For BMRB entry 18682: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 126.241 0.105 RESID 2 (A): HA 4.333 4.333 4.591 -0.258 RESID 2 (A): CA 52.369 52.369 51.953 0.416 RESID 2 (A): CB 19.211 19.211 20.891 -1.680 RESID 2 (A): H 8.496 8.496 8.212 0.284 RESID 3 (A): N 123.719 123.719 124.064 -0.345 RESID 3 (A): HA 4.358 4.358 4.645 -0.287 RESID 3 (A): CA 52.242 52.242 51.465 0.777 RESID 3 (A): CB 19.113 19.113 19.453 -0.340 RESID 3 (A): H 8.331 8.331 8.169 0.162 RESID 4 (L): N 121.877 121.877 123.457 -1.580 RESID 4 (L): HA 4.422 4.422 4.415 0.007 RESID 4 (L): CA 54.163 54.163 54.178 -0.016 RESID 4 (L): CB 42.639 42.639 42.959 -0.320 RESID 4 (L): H 8.202 8.202 8.463 -0.261 RESID 5 (A): N 128.382 128.382 124.602 3.780 RESID 5 (A): HA 4.584 4.584 4.457 0.127 RESID 5 (A): CA 50.456 50.456 50.770 -0.314 RESID 5 (A): CB 18.009 18.009 18.035 -0.026 RESID 5 (A): H 8.715 8.715 8.201 0.514 RESID 6 (P): HA 4.406 4.406 4.433 -0.027 RESID 6 (P): CA 62.812 62.812 62.777 0.035 RESID 6 (P): CB 32.353 32.353 32.268 0.085 RESID 7 (L): N 122.373 122.373 122.634 -0.261 RESID 7 (L): HA 4.451 4.451 4.614 -0.163 RESID 7 (L): CA 53.208 53.208 52.847 0.361 RESID 7 (L): CB 41.141 41.141 41.416 -0.275 RESID 7 (L): H 8.382 8.382 8.230 0.152 RESID 9 (P): HA 4.330 4.330 4.257 0.073 RESID 9 (P): CA 62.985 62.985 63.968 -0.982 RESID 9 (P): CB 31.909 31.909 31.926 -0.017 RESID 10 (L): N 126.178 126.178 126.154 0.024 RESID 10 (L): HA 3.883 3.883 4.469 -0.586 RESID 10 (L): CA 53.354 53.354 51.745 1.609 RESID 10 (L): CB 43.252 43.252 42.408 0.844 RESID 10 (L): H 8.280 8.280 8.047 0.233 RESID 11 (P): HA 4.315 4.315 4.371 -0.056 RESID 11 (P): CA 62.223 62.223 62.648 -0.425 RESID 11 (P): CB 32.582 32.582 32.419 0.163 RESID 12 (A): N 128.470 128.470 125.129 3.341 RESID 12 (A): HA 4.047 4.047 4.077 -0.030 RESID 12 (A): CA 55.389 55.389 54.368 1.021 RESID 12 (A): CB 18.135 18.135 18.894 -0.759 RESID 12 (A): H 8.938 8.938 8.503 0.435 RESID 13 (Q): N 115.179 115.179 115.255 -0.076 RESID 13 (Q): HA 4.167 4.167 3.903 0.264 RESID 13 (Q): CA 58.534 58.534 57.177 1.357 RESID 13 (Q): CB 28.423 28.423 27.432 0.991 RESID 13 (Q): H 9.571 9.571 8.421 1.150 RESID 14 (F): N 117.183 117.183 117.898 -0.715 RESID 14 (F): HA 4.989 4.989 4.843 0.146 RESID 14 (F): CA 52.458 52.458 56.401 -3.943 RESID 14 (F): CB 37.036 37.036 39.163 -2.127 RESID 14 (F): H 8.094 8.094 7.369 0.725 RESID 15 (K): N 121.716 121.716 121.961 -0.245 RESID 15 (K): HA 3.951 3.951 4.080 -0.129 RESID 15 (K): CA 60.431 60.431 60.104 0.327 RESID 15 (K): CB 32.349 32.349 31.999 0.350 RESID 15 (K): H 7.479 7.479 8.000 -0.521 RESID 16 (S): N 111.152 111.152 115.566 -4.414 RESID 16 (S): HA 4.523 4.523 4.292 0.231 RESID 16 (S): CA 61.324 61.324 61.256 0.068 RESID 16 (S): CB 63.099 63.099 63.177 -0.078 RESID 16 (S): H 8.789 8.789 8.583 0.206 RESID 17 (I): N 113.283 113.283 116.165 -2.882 RESID 17 (I): HA 5.912 5.912 4.873 1.039 RESID 17 (I): CA 61.155 61.155 62.065 -0.909 RESID 17 (I): CB 38.214 38.214 37.683 0.531 RESID 17 (I): H 7.778 7.778 7.562 0.216 RESID 18 (Q): N 122.478 122.478 122.500 -0.022 RESID 18 (Q): HA 3.972 3.972 3.927 0.045 RESID 18 (Q): CA 59.674 59.674 59.775 -0.101 RESID 18 (Q): CB 29.468 29.468 28.338 1.130 RESID 18 (Q): H 7.972 7.972 8.203 -0.231 RESID 19 (H): N 118.582 118.582 117.796 0.786 RESID 19 (H): HA 4.610 4.610 4.398 0.212 RESID 19 (H): CA 58.854 58.854 59.762 -0.908 RESID 19 (H): CB 29.788 29.788 29.986 -0.198 RESID 19 (H): H 9.382 9.382 8.248 1.134 RESID 20 (H): N 123.550 123.550 118.916 4.634 RESID 20 (H): HA 4.169 4.169 4.373 -0.204 RESID 20 (H): CA 62.437 62.437 60.502 1.935 RESID 20 (H): CB 30.509 30.509 29.861 0.648 RESID 20 (H): H 8.425 8.425 8.376 0.049 RESID 21 (L): N 118.688 118.688 119.761 -1.073 RESID 21 (L): HA 4.225 4.225 3.998 0.227 RESID 21 (L): CA 57.862 57.862 58.479 -0.617 RESID 21 (L): CB 41.548 41.548 41.582 -0.034 RESID 21 (L): H 8.105 8.105 8.705 -0.600 RESID 22 (R): N 121.995 121.995 118.316 3.679 RESID 22 (R): HA 4.433 4.433 4.082 0.351 RESID 22 (R): CA 59.281 59.281 58.715 0.566 RESID 22 (R): CB 29.026 29.026 29.310 -0.284 RESID 22 (R): H 8.076 8.076 7.835 0.241 RESID 23 (T): N 117.608 117.608 116.165 1.443 RESID 23 (T): HA 4.490 4.490 4.210 0.280 RESID 23 (T): CA 67.059 67.059 66.783 0.276 RESID 23 (T): CB 68.440 68.440 68.569 -0.129 RESID 23 (T): H 8.411 8.411 8.215 0.196 RESID 24 (A): N 126.197 126.197 124.320 1.877 RESID 24 (A): HA 4.074 4.074 4.089 -0.015 RESID 24 (A): CA 56.594 56.594 55.273 1.321 RESID 24 (A): CB 19.221 19.221 18.096 1.125 RESID 24 (A): H 8.290 8.290 7.930 0.360 RESID 25 (Q): N 116.442 116.442 117.445 -1.003 RESID 25 (Q): HA 4.498 4.498 3.987 0.511 RESID 25 (Q): CA 58.438 58.438 59.015 -0.577 RESID 25 (Q): CB 28.774 28.774 28.215 0.559 RESID 25 (Q): H 7.836 7.836 8.047 -0.211 RESID 26 (E): N 118.281 118.281 119.915 -1.634 RESID 26 (E): HA 4.236 4.236 4.073 0.163 RESID 26 (E): CA 58.339 58.339 59.055 -0.716 RESID 26 (E): CB 30.354 30.354 29.719 0.635 RESID 26 (E): H 8.580 8.580 7.813 0.767 RESID 27 (H): N 114.812 114.812 118.366 -3.554 RESID 27 (H): HA 4.460 4.460 4.305 0.155 RESID 27 (H): CA 59.441 59.441 60.123 -0.682 RESID 27 (H): CB 29.285 29.285 29.628 -0.343 RESID 27 (H): H 8.048 8.048 8.476 -0.428 RESID 28 (D): N 124.437 124.437 119.806 4.631 RESID 28 (D): HA 4.448 4.448 4.398 0.050 RESID 28 (D): CA 59.369 59.369 56.906 2.463 RESID 28 (D): CB 40.560 40.560 40.888 -0.327 RESID 28 (D): H 7.765 7.765 8.547 -0.782 RESID 29 (K): N 113.627 113.627 118.105 -4.478 RESID 29 (K): HA 4.548 4.548 4.109 0.439 RESID 29 (K): CA 56.571 56.571 58.129 -1.558 RESID 29 (K): CB 32.953 32.953 32.798 0.155 RESID 29 (K): H 8.256 8.256 7.667 0.589 RESID 30 (R): N 117.650 117.650 118.761 -1.111 RESID 30 (R): HA 4.339 4.339 4.156 0.183 RESID 30 (R): CA 58.357 58.357 58.092 0.265 RESID 30 (R): H 7.785 7.785 7.559 0.226 RESID 31 (D): N 112.102 112.102 115.121 -3.019 RESID 31 (D): HA 4.951 4.951 5.027 -0.076 RESID 31 (D): CA 52.436 52.436 52.854 -0.418 RESID 31 (D): CB 40.928 40.928 43.330 -2.402 RESID 31 (D): H 8.843 8.843 8.341 0.502 RESID 32 (P): HA 4.506 4.506 4.395 0.111 RESID 32 (P): CA 64.259 64.259 64.669 -0.410 RESID 32 (P): CB 33.084 33.084 32.478 0.606 RESID 33 (V): N 117.641 117.641 119.902 -2.261 RESID 33 (V): HA 3.591 3.591 3.738 -0.147 RESID 33 (V): CA 66.731 66.731 66.485 0.246 RESID 33 (V): CB 31.200 31.200 31.568 -0.368 RESID 33 (V): H 7.787 7.787 7.975 -0.188 RESID 34 (V): N 120.765 120.765 119.256 1.509 RESID 34 (V): HA 3.645 3.645 3.795 -0.150 RESID 34 (V): CA 67.229 67.229 66.060 1.169 RESID 34 (V): CB 32.648 32.648 30.774 1.874 RESID 34 (V): H 7.320 7.320 7.636 -0.316 RESID 35 (A): N 121.881 121.881 123.087 -1.206 RESID 35 (A): HA 4.005 4.005 4.024 -0.019 RESID 35 (A): CA 56.220 56.220 55.263 0.957 RESID 35 (A): CB 19.486 19.486 18.389 1.097 RESID 35 (A): H 8.194 8.194 7.674 0.520 RESID 36 (Y): N 118.346 118.346 120.177 -1.831 RESID 36 (Y): HA 3.910 3.910 4.006 -0.096 RESID 36 (Y): CA 62.396 62.396 62.044 0.352 RESID 36 (Y): CB 38.342 38.342 38.324 0.018 RESID 36 (Y): H 8.369 8.369 8.359 0.010 RESID 37 (Y): N 117.043 117.043 117.560 -0.517 RESID 37 (Y): HA 4.177 4.177 3.970 0.207 RESID 37 (Y): CA 64.321 64.321 62.010 2.311 RESID 37 (Y): CB 37.735 37.735 37.869 -0.134 RESID 37 (Y): H 8.279 8.279 7.862 0.417 RESID 38 (C): N 116.909 116.909 118.952 -2.043 RESID 38 (C): HA 4.485 4.485 3.946 0.539 RESID 38 (C): CA 64.576 64.576 64.588 -0.012 RESID 38 (C): CB 28.156 28.156 27.197 0.959 RESID 38 (C): H 8.788 8.788 8.526 0.262 RESID 39 (R): N 117.357 117.357 119.702 -2.345 RESID 39 (R): HA 3.921 3.921 3.957 -0.036 RESID 39 (R): CA 60.531 60.531 59.494 1.037 RESID 39 (R): CB 30.641 30.641 29.857 0.784 RESID 39 (R): H 7.211 7.211 7.943 -0.732 RESID 40 (L): N 123.460 123.460 120.994 2.466 RESID 40 (L): HA 3.948 3.948 3.831 0.117 RESID 40 (L): CA 58.432 58.432 58.233 0.199 RESID 40 (L): CB 42.217 42.217 41.688 0.529 RESID 40 (L): H 8.486 8.486 7.511 0.975 RESID 41 (Y): N 118.896 118.896 120.035 -1.139 RESID 41 (Y): HA 3.858 3.858 3.899 -0.041 RESID 41 (Y): CA 61.847 61.847 61.734 0.113 RESID 41 (Y): CB 39.234 39.234 37.907 1.327 RESID 41 (Y): H 8.676 8.676 7.876 0.800 RESID 42 (A): N 123.872 123.872 122.149 1.723 RESID 42 (A): HA 3.628 3.628 3.653 -0.025 RESID 42 (A): CA 55.368 55.368 55.237 0.131 RESID 42 (A): CB 18.565 18.565 18.197 0.368 RESID 42 (A): H 8.070 8.070 7.828 0.242 RESID 43 (M): N 118.257 118.257 118.452 -0.195 RESID 43 (M): HA 3.817 3.817 3.787 0.030 RESID 43 (M): CA 59.088 59.088 59.161 -0.073 RESID 43 (M): CB 32.378 32.378 32.469 -0.091 RESID 43 (M): H 8.543 8.543 7.979 0.564 RESID 44 (Q): N 117.033 117.033 117.602 -0.569 RESID 44 (Q): HA 3.906 3.906 3.904 0.002 RESID 44 (Q): CA 59.250 59.250 59.060 0.190 RESID 44 (Q): CB 28.186 28.186 28.736 -0.550 RESID 44 (Q): H 8.484 8.484 8.278 0.206 RESID 45 (T): N 116.654 116.654 116.690 -0.036 RESID 45 (T): HA 3.606 3.606 3.890 -0.284 RESID 45 (T): CA 66.719 66.719 66.697 0.022 RESID 45 (T): CB 67.811 67.811 67.862 -0.051 RESID 45 (T): H 8.073 8.073 8.210 -0.137 RESID 46 (G): N 110.188 110.188 110.130 0.058 RESID 46 (G): CA 47.011 47.011 47.497 -0.486 RESID 46 (G): H 8.546 8.546 8.515 0.031 RESID 47 (M): N 118.306 118.306 119.607 -1.301 RESID 47 (M): HA 3.989 3.989 4.506 -0.517 RESID 47 (M): CA 58.344 58.344 57.009 1.335 RESID 47 (M): CB 32.901 32.901 31.934 0.967 RESID 47 (M): H 8.279 8.279 7.876 0.403 RESID 48 (K): N 117.055 117.055 119.879 -2.824 RESID 48 (K): HA 4.133 4.133 4.099 0.034 RESID 48 (K): CA 58.197 58.197 58.891 -0.694 RESID 48 (K): H 7.105 7.105 7.587 -0.482 RESID 49 (I): N 121.121 121.121 118.260 2.861 RESID 49 (I): HA 3.844 3.844 3.849 -0.005 RESID 49 (I): CA 64.961 64.961 63.645 1.316 RESID 49 (I): CB 39.355 39.355 38.597 0.758 RESID 49 (I): H 7.723 7.723 8.172 -0.449 RESID 50 (D): N 116.248 116.248 116.298 -0.050 RESID 50 (D): HA 4.615 4.615 4.863 -0.248 RESID 50 (D): CA 55.584 55.584 53.080 2.505 RESID 50 (D): CB 41.211 41.211 42.634 -1.423 RESID 50 (D): H 8.311 8.311 8.179 0.132 RESID 51 (S): N 116.148 116.148 111.888 4.260 RESID 51 (S): HA 4.694 4.694 4.553 0.141 RESID 51 (S): CA 56.735 56.735 58.757 -2.022 RESID 51 (S): CB 64.438 64.438 63.717 0.722 RESID 51 (S): H 8.533 8.533 8.561 -0.028 RESID 52 (K): N 122.414 122.414 120.584 1.830 RESID 52 (K): HA 4.563 4.563 4.638 -0.075 RESID 52 (K): CA 57.200 57.200 55.068 2.132 RESID 52 (K): CB 35.575 35.575 34.477 1.098 RESID 52 (K): H 9.064 9.064 7.848 1.216 RESID 53 (T): N 122.347 122.347 114.018 8.329 RESID 53 (T): HA 4.403 4.403 4.136 0.267 RESID 53 (T): CA 61.945 61.945 61.705 0.240 RESID 53 (T): CB 68.434 68.434 68.626 -0.193 RESID 53 (T): H 9.516 9.516 8.234 1.282 RESID 54 (P): HA 4.178 4.178 4.171 0.007 RESID 54 (P): CA 67.090 67.090 65.592 1.498 RESID 54 (P): CB 31.950 31.950 31.619 0.331 RESID 55 (E): N 116.800 116.800 118.125 -1.325 RESID 55 (E): HA 4.153 4.153 4.168 -0.015 RESID 55 (E): CA 60.231 60.231 59.310 0.921 RESID 55 (E): CB 29.050 29.050 29.312 -0.262 RESID 55 (E): H 9.503 9.503 8.848 0.655 RESID 56 (C): N 119.390 119.390 119.431 -0.041 RESID 56 (C): HA 3.884 3.884 4.403 -0.519 RESID 56 (C): CA 63.432 63.432 62.444 0.987 RESID 56 (C): CB 27.203 27.203 28.388 -1.185 RESID 56 (C): H 7.250 7.250 8.274 -1.024 RESID 57 (R): N 120.006 120.006 121.567 -1.561 RESID 57 (R): HA 4.005 4.005 3.874 0.131 RESID 57 (R): CA 60.296 60.296 60.046 0.250 RESID 57 (R): CB 29.909 29.909 29.973 -0.064 RESID 57 (R): H 8.360 8.360 8.126 0.234 RESID 58 (K): N 119.411 119.411 118.707 0.704 RESID 58 (K): HA 4.184 4.184 4.066 0.118 RESID 58 (K): CA 59.371 59.371 59.322 0.049 RESID 58 (K): H 8.514 8.514 7.777 0.737 RESID 59 (F): N 120.238 120.238 121.315 -1.077 RESID 59 (F): HA 3.867 3.867 4.146 -0.279 RESID 59 (F): CA 63.358 63.358 61.096 2.262 RESID 59 (F): CB 39.924 39.924 38.779 1.145 RESID 59 (F): H 7.830 7.830 7.977 -0.147 RESID 60 (L): N 117.422 117.422 119.483 -2.061 RESID 60 (L): HA 4.110 4.110 3.575 0.535 RESID 60 (L): CA 58.092 58.092 58.356 -0.264 RESID 60 (L): CB 41.629 41.629 41.048 0.581 RESID 60 (L): H 8.803 8.803 8.850 -0.047 RESID 61 (S): N 114.937 114.937 115.567 -0.630 RESID 61 (S): HA 4.312 4.312 4.052 0.260 RESID 61 (S): CA 62.010 62.010 61.686 0.324 RESID 61 (S): CB 62.924 62.924 62.323 0.601 RESID 61 (S): H 8.247 8.247 8.014 0.233 RESID 62 (K): N 120.425 120.425 122.669 -2.244 RESID 62 (K): HA 4.286 4.286 4.041 0.245 RESID 62 (K): CA 57.325 57.325 58.369 -1.044 RESID 62 (K): CB 31.077 31.077 32.084 -1.007 RESID 62 (K): H 7.662 7.662 7.714 -0.052 RESID 63 (L): N 123.769 123.769 121.750 2.019 RESID 63 (L): HA 4.058 4.058 3.979 0.079 RESID 63 (L): CA 58.024 58.024 57.595 0.429 RESID 63 (L): CB 41.483 41.483 41.388 0.095 RESID 63 (L): H 8.345 8.345 7.856 0.489 RESID 64 (M): N 121.079 121.079 118.947 2.132 RESID 64 (M): HA 4.262 4.262 3.927 0.335 RESID 64 (M): CA 58.948 58.948 59.153 -0.205 RESID 64 (M): CB 31.917 31.917 32.084 -0.167 RESID 64 (M): H 8.722 8.722 8.502 0.220 RESID 65 (D): N 119.362 119.362 119.446 -0.084 RESID 65 (D): HA 4.506 4.506 4.259 0.247 RESID 65 (D): CA 57.689 57.689 57.450 0.239 RESID 65 (D): CB 40.221 40.221 40.585 -0.364 RESID 65 (D): H 7.984 7.984 7.893 0.091 RESID 66 (Q): N 120.230 120.230 119.180 1.050 RESID 66 (Q): HA 4.207 4.207 4.021 0.186 RESID 66 (Q): CA 60.143 60.143 58.956 1.187 RESID 66 (Q): CB 28.524 28.524 28.845 -0.321 RESID 66 (Q): H 7.838 7.838 7.567 0.271 RESID 67 (L): N 120.442 120.442 120.769 -0.327 RESID 67 (L): HA 4.012 4.012 3.905 0.107 RESID 67 (L): CA 59.069 59.069 58.252 0.817 RESID 67 (L): CB 42.386 42.386 41.715 0.671 RESID 67 (L): H 8.453 8.453 7.866 0.587 RESID 68 (E): N 118.525 118.525 118.555 -0.030 RESID 68 (E): HA 4.134 4.134 3.955 0.179 RESID 68 (E): CA 59.336 59.336 59.258 0.078 RESID 68 (E): CB 29.597 29.597 29.084 0.513 RESID 68 (E): H 8.679 8.679 8.049 0.630 RESID 69 (A): N 122.693 122.693 122.925 -0.232 RESID 69 (A): HA 4.258 4.258 4.100 0.158 RESID 69 (A): CA 55.177 55.177 55.093 0.084 RESID 69 (A): CB 18.333 18.333 18.277 0.056 RESID 69 (A): H 8.013 8.013 8.026 -0.013 RESID 70 (L): N 120.569 120.569 120.133 0.436 RESID 70 (L): HA 4.146 4.146 3.983 0.163 RESID 70 (L): CA 58.103 58.103 57.831 0.272 RESID 70 (L): CB 42.883 42.883 40.924 1.959 RESID 70 (L): H 8.646 8.646 8.455 0.191 RESID 71 (K): N 119.846 119.846 118.979 0.867 RESID 71 (K): HA 3.571 3.571 3.579 -0.008 RESID 71 (K): CA 60.476 60.476 59.820 0.656 RESID 71 (K): CB 32.353 32.353 32.188 0.165 RESID 71 (K): H 8.729 8.729 8.097 0.632 RESID 72 (K): N 117.690 117.690 119.292 -1.602 RESID 72 (K): HA 4.126 4.126 3.952 0.174 RESID 72 (K): CA 59.154 59.154 59.008 0.146 RESID 72 (K): CB 32.415 32.415 32.111 0.304 RESID 72 (K): H 7.767 7.767 7.661 0.106 RESID 73 (Q): N 119.383 119.383 118.090 1.293 RESID 73 (Q): HA 4.147 4.147 4.005 0.142 RESID 73 (Q): CA 58.372 58.372 58.390 -0.018 RESID 73 (Q): CB 29.262 29.262 28.580 0.682 RESID 73 (Q): H 7.946 7.946 7.871 0.075 RESID 74 (L): N 118.505 118.505 116.673 1.832 RESID 74 (L): HA 4.395 4.395 3.946 0.449 RESID 74 (L): CA 55.288 55.288 56.129 -0.841 RESID 74 (L): CB 42.513 42.513 42.073 0.440 RESID 74 (L): H 8.173 8.173 7.690 0.483 RESID 75 (G): N 106.607 106.607 106.947 -0.340 RESID 75 (G): CA 47.340 47.340 46.563 0.777 RESID 75 (G): H 7.533 7.533 8.054 -0.521 RESID 76 (D): N 121.814 121.814 123.638 -1.824 RESID 76 (D): HA 4.655 4.655 4.599 0.056 RESID 76 (D): CA 53.570 53.570 53.642 -0.072 RESID 76 (D): CB 39.889 39.889 42.524 -2.635 RESID 76 (D): H 8.452 8.452 8.090 0.362 RESID 77 (N): N 121.467 121.467 119.377 2.090 RESID 77 (N): HA 4.637 4.637 4.311 0.326 RESID 77 (N): CA 53.717 53.717 53.770 -0.053 RESID 77 (N): CB 40.020 40.020 38.250 1.770 RESID 77 (N): H 7.848 7.848 8.415 -0.567 RESID 78 (E): N 129.554 129.554 125.095 4.459 RESID 78 (E): HA 4.352 4.352 3.981 0.371 RESID 78 (E): CA 59.186 59.186 59.687 -0.501 RESID 78 (E): CB 29.977 29.977 29.720 0.257 RESID 78 (E): H 9.385 9.385 8.829 0.556 RESID 79 (A): N 116.820 116.820 121.484 -4.664 RESID 79 (A): HA 4.206 4.206 4.215 -0.009 RESID 79 (A): CA 53.511 53.511 55.030 -1.519 RESID 79 (A): CB 19.520 19.520 18.810 0.710 RESID 79 (A): H 8.389 8.389 9.179 -0.790 RESID 80 (I): N 116.487 116.487 116.832 -0.345 RESID 80 (I): HA 4.129 4.129 4.008 0.121 RESID 80 (I): CA 60.006 60.006 63.099 -3.093 RESID 80 (I): CB 36.781 36.781 37.803 -1.022 RESID 80 (I): H 7.951 7.951 8.083 -0.132 RESID 81 (T): N 110.780 110.780 112.246 -1.466 RESID 81 (T): HA 4.208 4.208 4.036 0.172 RESID 81 (T): CA 63.835 63.835 65.038 -1.203 RESID 81 (T): CB 69.113 69.113 69.091 0.021 RESID 81 (T): H 7.955 7.955 8.201 -0.246 RESID 82 (Q): N 120.791 120.791 122.832 -2.041 RESID 82 (Q): HA 4.874 4.874 4.592 0.282 RESID 82 (Q): CA 54.361 54.361 54.663 -0.302 RESID 82 (Q): CB 29.383 29.383 28.997 0.386 RESID 82 (Q): H 8.159 8.159 7.618 0.541 RESID 83 (E): N 127.358 127.358 125.581 1.777 RESID 83 (E): HA 4.176 4.176 4.327 -0.151 RESID 83 (E): CA 61.030 61.030 58.965 2.065 RESID 83 (E): CB 29.651 29.651 29.453 0.199 RESID 83 (E): H 9.282 9.282 8.876 0.406 RESID 84 (I): N 115.972 115.972 120.891 -4.919 RESID 84 (I): HA 3.920 3.920 3.772 0.148 RESID 84 (I): CA 64.273 64.273 64.988 -0.715 RESID 84 (I): CB 38.074 38.074 37.348 0.726 RESID 84 (I): H 8.577 8.577 8.102 0.475 RESID 85 (V): N 123.717 123.717 117.225 6.492 RESID 85 (V): HA 3.845 3.845 3.880 -0.035 RESID 85 (V): CA 65.540 65.540 65.803 -0.263 RESID 85 (V): CB 31.414 31.414 31.402 0.012 RESID 85 (V): H 7.145 7.145 7.534 -0.389 RESID 86 (G): N 110.749 110.749 109.322 1.427 RESID 86 (G): CA 49.517 49.517 47.547 1.970 RESID 86 (G): H 8.315 8.315 8.178 0.137 RESID 87 (C): N 121.499 121.499 120.974 0.525 RESID 87 (C): HA 2.875 2.875 3.363 -0.488 RESID 87 (C): CA 62.096 62.096 63.268 -1.172 RESID 87 (C): CB 26.140 26.140 26.892 -0.752 RESID 87 (C): H 8.177 8.177 8.458 -0.281 RESID 88 (A): N 119.962 119.962 122.164 -2.202 RESID 88 (A): HA 4.214 4.214 3.912 0.302 RESID 88 (A): CA 55.189 55.189 54.922 0.267 RESID 88 (A): CB 18.014 18.014 18.023 -0.009 RESID 88 (A): H 7.286 7.286 7.691 -0.405 RESID 89 (H): N 117.921 117.921 118.742 -0.821 RESID 89 (H): HA 4.287 4.287 4.318 -0.031 RESID 89 (H): CA 59.641 59.641 59.662 -0.021 RESID 89 (H): CB 30.410 30.410 29.903 0.507 RESID 89 (H): H 8.325 8.325 8.129 0.196 RESID 90 (L): N 121.412 121.412 119.949 1.463 RESID 90 (L): HA 4.064 4.064 3.805 0.259 RESID 90 (L): CA 57.801 57.801 58.087 -0.286 RESID 90 (L): CB 41.316 41.316 41.772 -0.456 RESID 90 (L): H 8.341 8.341 7.974 0.367 RESID 91 (E): N 119.299 119.299 119.291 0.008 RESID 91 (E): HA 4.016 4.016 3.754 0.262 RESID 91 (E): CA 60.265 60.265 59.774 0.491 RESID 91 (E): CB 29.908 29.908 29.530 0.378 RESID 91 (E): H 9.299 9.299 8.232 1.067 RESID 92 (N): N 116.910 116.910 117.895 -0.985 RESID 92 (N): HA 4.520 4.520 4.407 0.113 RESID 92 (N): CA 56.620 56.620 56.012 0.608 RESID 92 (N): CB 38.886 38.886 38.178 0.708 RESID 92 (N): H 8.361 8.361 7.836 0.525 RESID 93 (Y): N 121.457 121.457 122.013 -0.556 RESID 93 (Y): HA 4.371 4.371 3.988 0.383 RESID 93 (Y): CA 61.016 61.016 62.149 -1.133 RESID 93 (Y): CB 39.268 39.268 38.316 0.952 RESID 93 (Y): H 7.995 7.995 8.157 -0.162 RESID 94 (A): N 120.152 120.152 121.761 -1.609 RESID 94 (A): HA 3.917 3.917 3.931 -0.014 RESID 94 (A): CA 55.296 55.296 55.232 0.064 RESID 94 (A): CB 18.309 18.309 18.377 -0.068 RESID 94 (A): H 8.983 8.983 8.219 0.764 RESID 95 (L): N 117.598 117.598 119.639 -2.041 RESID 95 (L): HA 4.232 4.232 3.889 0.343 RESID 95 (L): CA 57.992 57.992 58.332 -0.340 RESID 95 (L): CB 41.461 41.461 41.755 -0.294 RESID 95 (L): H 8.309 8.309 8.097 0.212 RESID 96 (K): N 119.790 119.790 119.761 0.029 RESID 96 (K): HA 4.057 4.057 3.901 0.156 RESID 96 (K): CA 59.978 59.978 59.638 0.341 RESID 96 (K): CB 31.920 31.920 32.251 -0.331 RESID 96 (K): H 8.083 8.083 8.042 0.041 RESID 97 (M): N 119.736 119.736 118.965 0.771 RESID 97 (M): HA 4.041 4.041 4.034 0.007 RESID 97 (M): CA 59.181 59.181 57.964 1.217 RESID 97 (M): CB 33.036 33.036 32.276 0.760 RESID 97 (M): H 7.736 7.736 7.644 0.092 RESID 98 (F): N 119.251 119.251 120.011 -0.760 RESID 98 (F): HA 3.811 3.811 3.911 -0.100 RESID 98 (F): CA 62.271 62.271 61.772 0.499 RESID 98 (F): CB 40.160 40.160 39.135 1.025 RESID 98 (F): H 8.706 8.706 8.587 0.119 RESID 99 (L): N 118.464 118.464 120.127 -1.663 RESID 99 (L): HA 4.064 4.064 3.890 0.174 RESID 99 (L): CA 57.564 57.564 57.778 -0.214 RESID 99 (L): CB 41.710 41.710 40.596 1.114 RESID 99 (L): H 9.323 9.323 8.845 0.478 RESID 100 (Y): N 120.199 120.199 120.154 0.045 RESID 100 (Y): HA 4.366 4.366 3.872 0.494 RESID 100 (Y): CA 60.965 60.965 62.272 -1.307 RESID 100 (Y): CB 37.390 37.390 38.017 -0.627 RESID 100 (Y): H 7.939 7.939 8.251 -0.312 RESID 101 (A): N 122.884 122.884 120.780 2.104 RESID 101 (A): HA 3.025 3.025 3.763 -0.738 RESID 101 (A): CA 55.262 55.262 54.694 0.569 RESID 101 (A): CB 15.604 15.604 17.401 -1.797 RESID 101 (A): H 7.133 7.133 7.558 -0.425 RESID 102 (D): N 117.546 117.546 118.774 -1.228 RESID 102 (D): HA 4.427 4.427 4.283 0.144 RESID 102 (D): CA 57.221 57.221 57.192 0.029 RESID 102 (D): CB 43.840 43.840 40.165 3.675 RESID 102 (D): H 8.590 8.590 8.066 0.524 RESID 103 (N): N 116.831 116.831 118.814 -1.983 RESID 103 (N): HA 4.432 4.432 4.336 0.096 RESID 103 (N): CA 55.855 55.855 55.986 -0.131 RESID 103 (N): CB 37.953 37.953 38.537 -0.584 RESID 103 (N): H 8.722 8.722 8.300 0.422 RESID 104 (E): N 120.391 120.391 118.915 1.476 RESID 104 (E): HA 3.787 3.787 3.850 -0.063 RESID 104 (E): CA 59.340 59.340 58.877 0.463 RESID 104 (E): CB 28.841 28.841 29.255 -0.414 RESID 104 (E): H 7.825 7.825 7.612 0.213 RESID 105 (D): N 119.820 119.820 120.655 -0.835 RESID 105 (D): HA 3.975 3.975 4.351 -0.376 RESID 105 (D): CA 58.262 58.262 57.391 0.871 RESID 105 (D): CB 44.029 44.029 41.081 2.949 RESID 105 (D): H 8.359 8.359 8.081 0.278 RESID 106 (R): N 115.698 115.698 118.994 -3.296 RESID 106 (R): HA 3.909 3.909 4.205 -0.296 RESID 106 (R): CA 59.888 59.888 58.134 1.754 RESID 106 (R): H 8.700 8.700 7.906 0.794 RESID 107 (A): N 120.089 120.089 119.871 0.218 RESID 107 (A): HA 4.379 4.379 4.137 0.242 RESID 107 (A): CA 51.704 51.704 52.481 -0.777 RESID 107 (A): CB 19.049 19.049 18.382 0.667 RESID 107 (A): H 7.473 7.473 7.372 0.101 RESID 108 (G): N 109.182 109.182 107.196 1.986 RESID 108 (G): CA 45.983 45.983 44.889 1.094 RESID 108 (G): H 8.092 8.092 7.344 0.748 RESID 109 (R): N 121.494 121.494 119.803 1.691 RESID 109 (R): HA 4.215 4.215 4.353 -0.138 RESID 109 (R): CA 55.649 55.649 54.785 0.864 RESID 109 (R): H 7.798 7.798 7.351 0.447 RESID 110 (F): N 119.600 119.600 124.393 -4.793 RESID 110 (F): HA 5.102 5.102 4.854 0.248 RESID 110 (F): CA 55.322 55.322 56.664 -1.342 RESID 110 (F): CB 40.163 40.163 41.158 -0.995 RESID 110 (F): H 7.636 7.636 8.230 -0.594 RESID 111 (H): N 117.261 117.261 119.740 -2.479 RESID 111 (H): HA 4.850 4.850 4.794 0.056 RESID 111 (H): CA 54.588 54.588 55.395 -0.807 RESID 111 (H): CB 32.221 32.221 33.388 -1.167 RESID 111 (H): H 7.089 7.089 8.105 -1.016 RESID 113 (N): HA 4.759 4.759 4.486 0.273 RESID 113 (N): CA 56.625 56.625 55.769 0.856 RESID 113 (N): CB 36.920 36.920 37.250 -0.330 RESID 114 (M): N 120.286 120.286 119.771 0.515 RESID 114 (M): HA 4.556 4.556 4.245 0.311 RESID 114 (M): CA 57.832 57.832 59.074 -1.242 RESID 114 (M): H 8.521 8.521 7.657 0.864 RESID 115 (I): N 125.816 125.816 120.538 5.278 RESID 115 (I): HA 3.791 3.791 3.755 0.036 RESID 115 (I): CA 67.341 67.341 65.895 1.446 RESID 115 (I): CB 39.069 39.069 37.500 1.569 RESID 115 (I): H 7.778 7.778 7.827 -0.049 RESID 116 (K): N 117.474 117.474 120.173 -2.699 RESID 116 (K): HA 3.734 3.734 4.023 -0.289 RESID 116 (K): CA 60.400 60.400 60.265 0.135 RESID 116 (K): CB 31.856 31.856 32.309 -0.452 RESID 116 (K): H 8.663 8.663 8.061 0.602 RESID 117 (S): N 115.669 115.669 116.155 -0.486 RESID 117 (S): H 7.715 7.715 7.783 -0.068 RESID 118 (F): N 121.886 121.886 121.565 0.321 RESID 118 (F): HA 4.514 4.514 4.253 0.261 RESID 118 (F): CA 62.879 62.879 62.151 0.728 RESID 118 (F): CB 39.266 39.266 38.709 0.557 RESID 118 (F): H 8.230 8.230 8.182 0.048 RESID 119 (Y): N 118.504 118.504 120.530 -2.026 RESID 119 (Y): HA 3.946 3.946 4.113 -0.167 RESID 119 (Y): CA 62.191 62.191 61.254 0.937 RESID 119 (Y): CB 39.192 39.192 38.050 1.142 RESID 119 (Y): H 8.610 8.610 8.265 0.345 RESID 120 (T): N 118.790 118.790 116.506 2.284 RESID 120 (T): HA 3.829 3.829 3.551 0.278 RESID 120 (T): CA 67.019 67.019 66.890 0.129 RESID 120 (T): CB 68.307 68.307 68.682 -0.375 RESID 120 (T): H 9.603 9.603 8.680 0.923 RESID 121 (A): N 124.820 124.820 123.243 1.577 RESID 121 (A): HA 4.146 4.146 4.053 0.092 RESID 121 (A): CA 56.706 56.706 55.261 1.445 RESID 121 (A): CB 17.446 17.446 18.296 -0.850 RESID 121 (A): H 8.765 8.765 8.193 0.572 RESID 122 (S): N 112.303 112.303 115.317 -3.014 RESID 122 (S): HA 4.042 4.042 4.187 -0.145 RESID 122 (S): CA 62.995 62.995 61.441 1.554 RESID 122 (S): CB 62.844 62.844 62.467 0.377 RESID 122 (S): H 7.889 7.889 7.692 0.197 RESID 123 (L): N 122.323 122.323 122.481 -0.158 RESID 123 (L): HA 4.273 4.273 3.995 0.278 RESID 123 (L): CA 57.150 57.150 57.329 -0.179 RESID 123 (L): CB 41.471 41.471 41.076 0.395 RESID 123 (L): H 7.263 7.263 7.304 -0.041 RESID 124 (L): N 117.951 117.951 119.702 -1.751 RESID 124 (L): HA 4.060 4.060 3.989 0.071 RESID 124 (L): CA 57.401 57.401 57.836 -0.435 RESID 124 (L): CB 42.545 42.545 41.144 1.401 RESID 124 (L): H 8.538 8.538 7.643 0.895 RESID 125 (I): N 119.017 119.017 119.640 -0.623 RESID 125 (I): HA 3.801 3.801 3.493 0.308 RESID 125 (I): CA 65.698 65.698 65.712 -0.014 RESID 125 (I): CB 37.270 37.270 37.470 -0.200 RESID 125 (I): H 8.046 8.046 7.805 0.241 RESID 126 (D): N 118.234 118.234 120.245 -2.011 RESID 126 (D): HA 4.251 4.251 4.312 -0.061 RESID 126 (D): CA 58.091 58.091 57.412 0.679 RESID 126 (D): CB 39.578 39.578 40.507 -0.929 RESID 126 (D): H 7.587 7.587 7.611 -0.024 RESID 127 (V): N 120.428 120.428 117.331 3.097 RESID 127 (V): HA 3.079 3.079 3.778 -0.699 RESID 127 (V): CA 65.777 65.777 65.519 0.258 RESID 127 (V): CB 30.642 30.642 31.389 -0.747 RESID 127 (V): H 7.492 7.492 7.563 -0.071 RESID 128 (I): N 119.350 119.350 117.559 1.791 RESID 128 (I): HA 3.975 3.975 3.901 0.074 RESID 128 (I): CA 64.531 64.531 64.390 0.141 RESID 128 (I): CB 38.151 38.151 38.200 -0.049 RESID 128 (I): H 7.749 7.749 7.326 0.423 RESID 129 (T): N 113.979 113.979 115.795 -1.816 RESID 129 (T): HA 4.818 4.818 4.026 0.792 RESID 129 (T): CA 65.023 65.023 66.436 -1.413 RESID 129 (T): CB 70.083 70.083 68.739 1.344 RESID 129 (T): H 7.994 7.994 8.018 -0.024 RESID 130 (V): N 119.435 119.435 120.073 -0.638 RESID 130 (V): HA 4.139 4.139 3.727 0.412 RESID 130 (V): CA 64.513 64.513 64.855 -0.342 RESID 130 (V): CB 31.649 31.649 30.623 1.026 RESID 130 (V): H 8.536 8.536 7.889 0.647 RESID 131 (F): N 117.565 117.565 120.161 -2.596 RESID 131 (F): HA 4.675 4.675 4.343 0.332 RESID 131 (F): CA 58.131 58.131 59.924 -1.793 RESID 131 (F): CB 39.403 39.403 39.184 0.218 RESID 131 (F): H 7.821 7.821 8.106 -0.285 RESID 132 (G): N 107.218 107.218 104.813 2.405 RESID 132 (G): CA 44.233 44.233 45.125 -0.892 RESID 132 (G): H 7.576 7.576 8.579 -1.003 RESID 133 (E): N 119.474 119.474 120.147 -0.673 RESID 133 (E): HA 4.199 4.199 4.346 -0.147 RESID 133 (E): CA 56.813 56.813 56.169 0.644 RESID 133 (E): CB 30.297 30.297 30.405 -0.108 RESID 133 (E): H 8.361 8.361 8.297 0.064 RESID 134 (L): N 122.290 122.290 120.570 1.720 RESID 134 (L): HA 4.444 4.444 4.209 0.235 RESID 134 (L): CA 54.495 54.495 55.223 -0.728 RESID 134 (L): CB 43.785 43.785 41.484 2.301 RESID 134 (L): H 8.526 8.526 8.394 0.132 RESID 135 (T): N 112.393 112.393 112.580 -0.187 RESID 135 (T): HA 4.347 4.347 4.526 -0.179 RESID 135 (T): CA 60.862 60.862 60.266 0.596 RESID 135 (T): CB 70.829 70.829 70.760 0.069 RESID 135 (T): H 8.346 8.346 7.721 0.625 RESID 136 (D): N 121.170 121.170 120.329 0.841 RESID 136 (D): HA 4.295 4.295 4.310 -0.015 RESID 136 (D): CA 57.765 57.765 57.121 0.644 RESID 136 (D): CB 40.635 40.635 40.677 -0.042 RESID 136 (D): H 8.885 8.885 8.758 0.127 RESID 137 (E): N 118.293 118.293 118.463 -0.170 RESID 137 (E): HA 3.700 3.700 3.843 -0.143 RESID 137 (E): CA 59.591 59.591 59.406 0.185 RESID 137 (E): CB 29.498 29.498 28.970 0.528 RESID 137 (E): H 8.387 8.387 7.775 0.612 RESID 138 (N): N 117.938 117.938 117.307 0.631 RESID 138 (N): HA 4.401 4.401 4.304 0.097 RESID 138 (N): CA 56.040 56.040 55.643 0.397 RESID 138 (N): CB 38.843 38.843 38.102 0.741 RESID 138 (N): H 7.610 7.610 7.433 0.177 RESID 139 (V): N 121.432 121.432 120.961 0.471 RESID 139 (V): HA 3.475 3.475 3.626 -0.151 RESID 139 (V): CA 67.405 67.405 66.857 0.548 RESID 139 (V): CB 31.989 31.989 31.032 0.958 RESID 139 (V): H 8.306 8.306 7.769 0.537 RESID 140 (K): N 120.257 120.257 120.007 0.250 RESID 140 (K): HA 4.114 4.114 3.941 0.173 RESID 140 (K): CA 59.645 59.645 59.962 -0.317 RESID 140 (K): CB 32.378 32.378 32.208 0.170 RESID 140 (K): H 8.025 8.025 8.312 -0.287 RESID 141 (H): N 118.489 118.489 117.836 0.653 RESID 141 (H): HA 3.960 3.960 4.118 -0.158 RESID 141 (H): CA 57.357 57.357 58.783 -1.426 RESID 141 (H): CB 28.293 28.293 29.845 -1.552 RESID 141 (H): H 8.499 8.499 7.666 0.833 RESID 142 (R): N 119.907 119.907 120.302 -0.395 RESID 142 (R): HA 3.787 3.787 3.941 -0.154 RESID 142 (R): CA 60.931 60.931 60.294 0.637 RESID 142 (R): H 8.600 8.600 8.536 0.064 RESID 143 (K): N 118.992 118.992 119.184 -0.192 RESID 143 (K): HA 4.120 4.120 4.132 -0.012 RESID 143 (K): CA 60.124 60.124 59.776 0.348 RESID 143 (K): CB 32.992 32.992 32.438 0.554 RESID 143 (K): H 8.052 8.052 8.090 -0.038 RESID 144 (Y): N 119.935 119.935 119.322 0.613 RESID 144 (Y): HA 4.372 4.372 4.414 -0.042 RESID 144 (Y): CA 62.918 62.918 60.490 2.428 RESID 144 (Y): CB 40.011 40.011 38.087 1.924 RESID 144 (Y): H 8.228 8.228 8.099 0.129 RESID 145 (A): N 119.446 119.446 122.653 -3.207 RESID 145 (A): HA 4.005 4.005 4.219 -0.214 RESID 145 (A): CA 55.301 55.301 55.747 -0.446 RESID 145 (A): CB 18.967 18.967 18.542 0.425 RESID 145 (A): H 9.025 9.025 9.167 -0.142 RESID 146 (R): N 116.463 116.463 118.668 -2.205 RESID 146 (R): HA 3.940 3.940 4.142 -0.202 RESID 146 (R): CA 60.209 60.209 59.443 0.766 RESID 146 (R): H 8.275 8.275 8.325 -0.050 RESID 147 (W): N 118.073 118.073 122.411 -4.338 RESID 147 (W): HA 4.303 4.303 4.462 -0.159 RESID 147 (W): CA 60.292 60.292 60.547 -0.256 RESID 147 (W): CB 27.199 27.199 29.234 -2.035 RESID 147 (W): H 8.063 8.063 8.330 -0.267 RESID 148 (K): N 115.909 115.909 119.524 -3.615 RESID 148 (K): HA 2.796 2.796 3.383 -0.587 RESID 148 (K): CA 57.680 57.680 59.494 -1.814 RESID 148 (K): CB 31.530 31.530 31.801 -0.271 RESID 148 (K): H 8.656 8.656 8.606 0.050 RESID 149 (A): N 116.937 116.937 120.676 -3.739 RESID 149 (A): HA 3.983 3.983 4.053 -0.070 RESID 149 (A): CA 56.341 56.341 55.415 0.926 RESID 149 (A): CB 18.005 18.005 18.396 -0.391 RESID 149 (A): H 8.249 8.249 8.127 0.122 RESID 150 (T): N 132.715 132.715 113.975 18.740 RESID 150 (T): HA 4.049 4.049 4.043 0.006 RESID 150 (T): CA 64.171 64.171 65.691 -1.520 RESID 150 (T): CB 69.087 69.087 68.911 0.176 RESID 150 (T): H 6.857 6.857 7.915 -1.058 RESID 151 (Y): N 125.564 125.564 123.645 1.919 RESID 151 (Y): HA 4.454 4.454 3.885 0.569 RESID 151 (Y): CA 60.267 60.267 61.963 -1.696 RESID 151 (Y): CB 39.284 39.284 37.631 1.653 RESID 151 (Y): H 9.172 9.172 8.353 0.819 RESID 152 (I): N 119.499 119.499 117.918 1.581 RESID 152 (I): HA 2.827 2.827 3.183 -0.356 RESID 152 (I): CA 65.997 65.997 65.350 0.647 RESID 152 (I): CB 38.320 38.320 37.661 0.659 RESID 152 (I): H 8.915 8.915 7.710 1.205 RESID 153 (H): N 116.427 116.427 119.110 -2.683 RESID 153 (H): HA 4.148 4.148 4.138 0.010 RESID 153 (H): CA 60.549 60.549 59.905 0.644 RESID 153 (H): CB 31.190 31.190 29.709 1.481 RESID 153 (H): H 7.353 7.353 7.774 -0.421 RESID 154 (N): N 116.766 116.766 117.575 -0.809 RESID 154 (N): HA 4.235 4.235 4.344 -0.109 RESID 154 (N): CA 56.720 56.720 56.184 0.536 RESID 154 (N): CB 38.453 38.453 38.256 0.197 RESID 154 (N): H 8.394 8.394 8.814 -0.420 RESID 155 (C): N 118.022 118.022 117.905 0.117 RESID 155 (C): HA 4.012 4.012 4.004 0.008 RESID 155 (C): CA 64.466 64.466 62.631 1.835 RESID 155 (C): CB 26.407 26.407 26.110 0.296 RESID 155 (C): H 8.068 8.068 7.831 0.237 RESID 156 (L): N 118.447 118.447 122.739 -4.292 RESID 156 (L): HA 4.057 4.057 3.994 0.063 RESID 156 (L): CA 58.199 58.199 57.878 0.321 RESID 156 (L): CB 40.317 40.317 41.569 -1.252 RESID 156 (L): H 8.205 8.205 7.916 0.289 RESID 157 (K): N 120.224 120.224 118.287 1.937 RESID 157 (K): HA 4.003 4.003 3.864 0.139 RESID 157 (K): CA 59.039 59.039 58.913 0.126 RESID 157 (K): CB 32.127 32.127 31.966 0.161 RESID 157 (K): H 7.997 7.997 7.570 0.427 RESID 158 (N): N 115.229 115.229 114.904 0.325 RESID 158 (N): HA 4.850 4.850 4.596 0.254 RESID 158 (N): CA 53.186 53.186 53.836 -0.650 RESID 158 (N): CB 39.793 39.793 38.777 1.016 RESID 158 (N): H 7.493 7.493 7.639 -0.146 RESID 159 (G): N 108.932 108.932 108.031 0.901 RESID 159 (G): CA 46.628 46.628 45.049 1.579 RESID 159 (G): H 7.840 7.840 7.535 0.305 RESID 160 (E): N 119.993 119.993 119.341 0.652 RESID 160 (E): HA 4.546 4.546 4.585 -0.039 RESID 160 (E): CA 54.309 54.309 54.548 -0.239 RESID 160 (E): CB 32.188 32.188 32.382 -0.194 RESID 160 (E): H 8.294 8.294 7.983 0.311 RESID 161 (T): N 121.060 121.060 118.253 2.807 RESID 161 (T): HA 4.454 4.454 4.384 0.070 RESID 161 (T): CA 60.267 60.267 59.234 1.033 RESID 161 (T): CB 69.918 69.918 69.136 0.782 RESID 161 (T): H 8.845 8.845 8.296 0.549 N HA C CA CB H RESID 3 (A): -0.345 -0.287 ----- 0.777 -0.340 0.162 RESID 4 (L): -1.580 0.007 ----- -0.016 -0.320 -0.261 RESID 5 (A): 3.780 0.127 ----- -0.314 -0.026 0.514 RESID 6 (P): ----- -0.027 ----- 0.035 0.085 ----- RESID 7 (L): -0.261 -0.163 ----- 0.361 -0.275 0.152 RESID 9 (P): ----- 0.073 ----- -0.982 -0.017 ----- RESID 10 (L): 0.024 -0.586 ----- 1.609 0.844 0.233 RESID 11 (P): ----- -0.056 ----- -0.425 0.163 ----- RESID 12 (A): 3.341 -0.030 ----- 1.021 -0.759 0.435 RESID 13 (Q): -0.076 0.264 ----- 1.357 0.991 1.150 RESID 14 (F): -0.715 0.146 ----- -3.943 -2.127 0.725 RESID 15 (K): -0.245 -0.129 ----- 0.327 0.350 -0.521 RESID 16 (S): -4.414 0.231 ----- 0.068 -0.078 0.206 RESID 17 (I): -2.882 1.039 ----- -0.909 0.531 0.216 RESID 18 (Q): -0.022 0.045 ----- -0.101 1.130 -0.231 RESID 19 (H): 0.786 0.212 ----- -0.908 -0.198 1.134 RESID 20 (H): 4.634 -0.204 ----- 1.935 0.648 0.049 RESID 21 (L): -1.073 0.227 ----- -0.617 -0.034 -0.600 RESID 22 (R): 3.679 0.351 ----- 0.566 -0.284 0.241 RESID 23 (T): 1.443 0.280 ----- 0.276 -0.129 0.196 RESID 24 (A): 1.877 -0.015 ----- 1.321 1.125 0.360 RESID 25 (Q): -1.003 0.511 ----- -0.577 0.559 -0.211 RESID 26 (E): -1.634 0.163 ----- -0.716 0.635 0.767 RESID 27 (H): -3.554 0.155 ----- -0.682 -0.343 -0.428 RESID 28 (D): 4.631 0.050 ----- 2.463 -0.327 -0.782 RESID 29 (K): -4.478 0.439 ----- -1.558 0.155 0.589 RESID 30 (R): -1.111 0.183 ----- 0.265 ----- 0.226 RESID 31 (D): -3.019 -0.076 ----- -0.418 -2.402 0.502 RESID 32 (P): ----- 0.111 ----- -0.410 0.606 ----- RESID 33 (V): -2.261 -0.147 ----- 0.246 -0.368 -0.188 RESID 34 (V): 1.509 -0.150 ----- 1.169 1.874 -0.316 RESID 35 (A): -1.206 -0.019 ----- 0.957 1.097 0.520 RESID 36 (Y): -1.831 -0.096 ----- 0.352 0.018 0.010 RESID 37 (Y): -0.517 0.207 ----- 2.311 -0.134 0.417 RESID 38 (C): -2.043 0.539 ----- -0.012 0.959 0.262 RESID 39 (R): -2.345 -0.036 ----- 1.037 0.784 -0.732 RESID 40 (L): 2.466 0.117 ----- 0.199 0.529 0.975 RESID 41 (Y): -1.139 -0.041 ----- 0.113 1.327 0.800 RESID 42 (A): 1.723 -0.025 ----- 0.131 0.368 0.242 RESID 43 (M): -0.195 0.030 ----- -0.073 -0.091 0.564 RESID 44 (Q): -0.569 0.002 ----- 0.190 -0.550 0.206 RESID 45 (T): -0.036 -0.284 ----- 0.022 -0.051 -0.137 RESID 46 (G): 0.058 ----- ----- -0.486 ----- 0.031 RESID 47 (M): -1.301 -0.517 ----- 1.335 0.967 0.403 RESID 48 (K): -2.824 0.034 ----- -0.694 ----- -0.482 RESID 49 (I): 2.861 -0.005 ----- 1.316 0.758 -0.449 RESID 50 (D): -0.050 -0.248 ----- 2.505 -1.423 0.132 RESID 51 (S): 4.260 0.141 ----- -2.022 0.722 -0.028 RESID 52 (K): 1.830 -0.075 ----- 2.132 1.098 1.216 RESID 53 (T): 8.329 0.267 ----- 0.240 -0.193 1.282 RESID 54 (P): ----- 0.007 ----- 1.498 0.331 ----- RESID 55 (E): -1.325 -0.015 ----- 0.921 -0.262 0.655 RESID 56 (C): -0.041 -0.519 ----- 0.987 -1.185 -1.024 RESID 57 (R): -1.561 0.131 ----- 0.250 -0.064 0.234 RESID 58 (K): 0.704 0.118 ----- 0.049 ----- 0.737 RESID 59 (F): -1.077 -0.279 ----- 2.262 1.145 -0.147 RESID 60 (L): -2.061 0.535 ----- -0.264 0.581 -0.047 RESID 61 (S): -0.630 0.260 ----- 0.324 0.601 0.233 RESID 62 (K): -2.244 0.245 ----- -1.044 -1.007 -0.052 RESID 63 (L): 2.019 0.079 ----- 0.429 0.095 0.489 RESID 64 (M): 2.132 0.335 ----- -0.205 -0.167 0.220 RESID 65 (D): -0.084 0.247 ----- 0.239 -0.364 0.091 RESID 66 (Q): 1.050 0.186 ----- 1.187 -0.321 0.271 RESID 67 (L): -0.327 0.107 ----- 0.817 0.671 0.587 RESID 68 (E): -0.030 0.179 ----- 0.078 0.513 0.630 RESID 69 (A): -0.232 0.158 ----- 0.084 0.056 -0.013 RESID 70 (L): 0.436 0.163 ----- 0.272 1.959 0.191 RESID 71 (K): 0.867 -0.008 ----- 0.656 0.165 0.632 RESID 72 (K): -1.602 0.174 ----- 0.146 0.304 0.106 RESID 73 (Q): 1.293 0.142 ----- -0.018 0.682 0.075 RESID 74 (L): 1.832 0.449 ----- -0.841 0.440 0.483 RESID 75 (G): -0.340 ----- ----- 0.777 ----- -0.521 RESID 76 (D): -1.824 0.056 ----- -0.072 -2.635 0.362 RESID 77 (N): 2.090 0.326 ----- -0.053 1.770 -0.567 RESID 78 (E): 4.459 0.371 ----- -0.501 0.257 0.556 RESID 79 (A): -4.664 -0.009 ----- -1.519 0.710 -0.790 RESID 80 (I): -0.345 0.121 ----- -3.093 -1.022 -0.132 RESID 81 (T): -1.466 0.172 ----- -1.203 0.021 -0.246 RESID 82 (Q): -2.041 0.282 ----- -0.302 0.386 0.541 RESID 83 (E): 1.777 -0.151 ----- 2.065 0.199 0.406 RESID 84 (I): -4.919 0.148 ----- -0.715 0.726 0.475 RESID 85 (V): 6.492 -0.035 ----- -0.263 0.012 -0.389 RESID 86 (G): 1.427 ----- ----- 1.970 ----- 0.137 RESID 87 (C): 0.525 -0.488 ----- -1.172 -0.752 -0.281 RESID 88 (A): -2.202 0.302 ----- 0.267 -0.009 -0.405 RESID 89 (H): -0.821 -0.031 ----- -0.021 0.507 0.196 RESID 90 (L): 1.463 0.259 ----- -0.286 -0.456 0.367 RESID 91 (E): 0.008 0.262 ----- 0.491 0.378 1.067 RESID 92 (N): -0.985 0.113 ----- 0.608 0.708 0.525 RESID 93 (Y): -0.556 0.383 ----- -1.133 0.952 -0.162 RESID 94 (A): -1.609 -0.014 ----- 0.064 -0.068 0.764 RESID 95 (L): -2.041 0.343 ----- -0.340 -0.294 0.212 RESID 96 (K): 0.029 0.156 ----- 0.341 -0.331 0.041 RESID 97 (M): 0.771 0.007 ----- 1.217 0.760 0.092 RESID 98 (F): -0.760 -0.100 ----- 0.499 1.025 0.119 RESID 99 (L): -1.663 0.174 ----- -0.214 1.114 0.478 RESID 100 (Y): 0.045 0.494 ----- -1.307 -0.627 -0.312 RESID 101 (A): 2.104 -0.738 ----- 0.569 -1.797 -0.425 RESID 102 (D): -1.228 0.144 ----- 0.029 3.675 0.524 RESID 103 (N): -1.983 0.096 ----- -0.131 -0.584 0.422 RESID 104 (E): 1.476 -0.063 ----- 0.463 -0.414 0.213 RESID 105 (D): -0.835 -0.376 ----- 0.871 2.949 0.278 RESID 106 (R): -3.296 -0.296 ----- 1.754 ----- 0.794 RESID 107 (A): 0.218 0.242 ----- -0.777 0.667 0.101 RESID 108 (G): 1.986 ----- ----- 1.094 ----- 0.748 RESID 109 (R): 1.691 -0.138 ----- 0.864 ----- 0.447 RESID 110 (F): -4.793 0.248 ----- -1.342 -0.995 -0.594 RESID 111 (H): -2.479 0.056 ----- -0.807 -1.167 -1.016 RESID 113 (N): ----- 0.273 ----- 0.856 -0.330 ----- RESID 114 (M): 0.515 0.311 ----- -1.242 ----- 0.864 RESID 115 (I): 5.278 0.036 ----- 1.446 1.569 -0.049 RESID 116 (K): -2.699 -0.289 ----- 0.135 -0.452 0.602 RESID 117 (S): -0.486 ----- ----- ----- ----- -0.068 RESID 118 (F): 0.321 0.261 ----- 0.728 0.557 0.048 RESID 119 (Y): -2.026 -0.167 ----- 0.937 1.142 0.345 RESID 120 (T): 2.284 0.278 ----- 0.129 -0.375 0.923 RESID 121 (A): 1.577 0.092 ----- 1.445 -0.850 0.572 RESID 122 (S): -3.014 -0.145 ----- 1.554 0.377 0.197 RESID 123 (L): -0.158 0.278 ----- -0.179 0.395 -0.041 RESID 124 (L): -1.751 0.071 ----- -0.435 1.401 0.895 RESID 125 (I): -0.623 0.308 ----- -0.014 -0.200 0.241 RESID 126 (D): -2.011 -0.061 ----- 0.679 -0.929 -0.024 RESID 127 (V): 3.097 -0.699 ----- 0.258 -0.747 -0.071 RESID 128 (I): 1.791 0.074 ----- 0.141 -0.049 0.423 RESID 129 (T): -1.816 0.792 ----- -1.413 1.344 -0.024 RESID 130 (V): -0.638 0.412 ----- -0.342 1.026 0.647 RESID 131 (F): -2.596 0.332 ----- -1.793 0.218 -0.285 RESID 132 (G): 2.405 ----- ----- -0.892 ----- -1.003 RESID 133 (E): -0.673 -0.147 ----- 0.644 -0.108 0.064 RESID 134 (L): 1.720 0.235 ----- -0.728 2.301 0.132 RESID 135 (T): -0.187 -0.179 ----- 0.596 0.069 0.625 RESID 136 (D): 0.841 -0.015 ----- 0.644 -0.042 0.127 RESID 137 (E): -0.170 -0.143 ----- 0.185 0.528 0.612 RESID 138 (N): 0.631 0.097 ----- 0.397 0.741 0.177 RESID 139 (V): 0.471 -0.151 ----- 0.548 0.958 0.537 RESID 140 (K): 0.250 0.173 ----- -0.317 0.170 -0.287 RESID 141 (H): 0.653 -0.158 ----- -1.426 -1.552 0.833 RESID 142 (R): -0.395 -0.154 ----- 0.637 ----- 0.064 RESID 143 (K): -0.192 -0.012 ----- 0.348 0.554 -0.038 RESID 144 (Y): 0.613 -0.042 ----- 2.428 1.924 0.129 RESID 145 (A): -3.207 -0.214 ----- -0.446 0.425 -0.142 RESID 146 (R): -2.205 -0.202 ----- 0.766 ----- -0.050 RESID 147 (W): -4.338 -0.159 ----- -0.256 -2.035 -0.267 RESID 148 (K): -3.615 -0.587 ----- -1.814 -0.271 0.050 RESID 149 (A): -3.739 -0.070 ----- 0.926 -0.391 0.122 RESID 150 (T): 18.740 0.006 ----- -1.520 0.176 -1.058 RESID 151 (Y): 1.919 0.569 ----- -1.696 1.653 0.819 RESID 152 (I): 1.581 -0.356 ----- 0.647 0.659 1.205 RESID 153 (H): -2.683 0.010 ----- 0.644 1.481 -0.421 RESID 154 (N): -0.809 -0.109 ----- 0.536 0.197 -0.420 RESID 155 (C): 0.117 0.008 ----- 1.835 0.296 0.237 RESID 156 (L): -4.292 0.063 ----- 0.321 -1.252 0.289 RESID 157 (K): 1.937 0.139 ----- 0.126 0.161 0.427 RESID 158 (N): 0.325 0.254 ----- -0.650 1.016 -0.146 RESID 159 (G): 0.901 ----- ----- 1.579 ----- 0.305 RESID 160 (E): 0.652 -0.039 ----- -0.239 -0.194 0.311 RESID 161 (T): 2.807 0.070 ----- 1.033 0.782 0.549 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 152 Average Difference: 0.023 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 163 Average Difference: -0.059 +/- 0.288 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: 1.041 ppm Count: 157 Average Difference: -0.162 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 143 Average Difference: -0.198 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 152 Average Difference: -0.179 +/- 0.470 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 125.795 0.551 RESID 2 (A): HA 4.333 4.333 4.389 -0.056 RESID 2 (A): CA 52.369 52.369 52.076 0.293 RESID 2 (A): CB 19.211 19.211 19.550 -0.339 RESID 2 (A): H 8.496 8.496 7.991 0.505 RESID 3 (A): N 123.719 123.719 124.972 -1.253 RESID 3 (A): HA 4.358 4.358 4.496 -0.138 RESID 3 (A): CA 52.242 52.242 51.309 0.933 RESID 3 (A): CB 19.113 19.113 19.838 -0.725 RESID 3 (A): H 8.331 8.331 8.160 0.171 RESID 4 (L): N 121.877 121.877 123.501 -1.624 RESID 4 (L): HA 4.422 4.422 4.344 0.078 RESID 4 (L): CA 54.163 54.163 54.302 -0.139 RESID 4 (L): CB 42.639 42.639 42.529 0.110 RESID 4 (L): H 8.202 8.202 8.483 -0.281 RESID 5 (A): N 128.382 128.382 123.049 5.333 RESID 5 (A): HA 4.584 4.584 4.287 0.297 RESID 5 (A): CA 50.456 50.456 51.001 -0.545 RESID 5 (A): CB 18.009 18.009 18.100 -0.091 RESID 5 (A): H 8.715 8.715 8.187 0.528 RESID 6 (P): HA 4.406 4.406 4.345 0.061 RESID 6 (P): CA 62.812 62.812 63.049 -0.237 RESID 6 (P): CB 32.353 32.353 32.230 0.123 RESID 7 (L): N 122.373 122.373 123.503 -1.130 RESID 7 (L): HA 4.451 4.451 4.389 0.062 RESID 7 (L): CA 53.208 53.208 53.265 -0.057 RESID 7 (L): CB 41.141 41.141 41.555 -0.414 RESID 7 (L): H 8.382 8.382 8.207 0.175 RESID 9 (P): HA 4.330 4.330 4.316 0.014 RESID 9 (P): CA 62.985 62.985 63.978 -0.993 RESID 9 (P): CB 31.909 31.909 31.944 -0.035 RESID 10 (L): N 126.178 126.178 126.201 -0.023 RESID 10 (L): HA 3.883 3.883 4.638 -0.755 RESID 10 (L): CA 53.354 53.354 52.036 1.318 RESID 10 (L): CB 43.252 43.252 42.773 0.479 RESID 10 (L): H 8.280 8.280 8.192 0.088 RESID 11 (P): HA 4.315 4.315 4.535 -0.220 RESID 11 (P): CA 62.223 62.223 62.129 0.094 RESID 11 (P): CB 32.582 32.582 32.686 -0.104 RESID 12 (A): N 128.470 128.470 122.998 5.472 RESID 12 (A): HA 4.047 4.047 3.976 0.071 RESID 12 (A): CA 55.389 55.389 54.507 0.882 RESID 12 (A): CB 18.135 18.135 18.662 -0.527 RESID 12 (A): H 8.938 8.938 8.543 0.395 RESID 13 (Q): N 115.179 115.179 117.243 -2.064 RESID 13 (Q): HA 4.167 4.167 3.864 0.303 RESID 13 (Q): CA 58.534 58.534 58.159 0.375 RESID 13 (Q): CB 28.423 28.423 28.235 0.188 RESID 13 (Q): H 9.571 9.571 8.261 1.310 RESID 14 (F): N 117.183 117.183 114.892 2.291 RESID 14 (F): HA 4.989 4.989 4.621 0.368 RESID 14 (F): CA 52.458 52.458 56.763 -4.305 RESID 14 (F): CB 37.036 37.036 37.116 -0.080 RESID 14 (F): H 8.094 8.094 7.332 0.762 RESID 15 (K): N 121.716 121.716 120.115 1.601 RESID 15 (K): HA 3.951 3.951 4.176 -0.225 RESID 15 (K): CA 60.431 60.431 58.207 2.224 RESID 15 (K): CB 32.349 32.349 32.994 -0.645 RESID 15 (K): H 7.479 7.479 7.627 -0.148 RESID 16 (S): N 111.152 111.152 113.819 -2.667 RESID 16 (S): HA 4.523 4.523 4.402 0.121 RESID 16 (S): CA 61.324 61.324 60.641 0.683 RESID 16 (S): CB 63.099 63.099 63.167 -0.069 RESID 16 (S): H 8.789 8.789 8.603 0.186 RESID 17 (I): N 113.283 113.283 112.247 1.036 RESID 17 (I): HA 5.912 5.912 4.943 0.969 RESID 17 (I): CA 61.155 61.155 60.100 1.055 RESID 17 (I): CB 38.214 38.214 38.148 0.067 RESID 17 (I): H 7.778 7.778 7.272 0.506 RESID 18 (Q): N 122.478 122.478 122.668 -0.190 RESID 18 (Q): HA 3.972 3.972 3.874 0.098 RESID 18 (Q): CA 59.674 59.674 59.822 -0.148 RESID 18 (Q): CB 29.468 29.468 28.676 0.792 RESID 18 (Q): H 7.972 7.972 7.590 0.382 RESID 19 (H): N 118.582 118.582 116.782 1.800 RESID 19 (H): HA 4.610 4.610 4.305 0.305 RESID 19 (H): CA 58.854 58.854 59.651 -0.797 RESID 19 (H): CB 29.788 29.788 29.627 0.162 RESID 19 (H): H 9.382 9.382 8.054 1.328 RESID 20 (H): N 123.550 123.550 119.038 4.512 RESID 20 (H): HA 4.169 4.169 4.411 -0.242 RESID 20 (H): CA 62.437 62.437 60.495 1.942 RESID 20 (H): CB 30.509 30.509 29.610 0.899 RESID 20 (H): H 8.425 8.425 7.756 0.669 RESID 21 (L): N 118.688 118.688 120.129 -1.441 RESID 21 (L): HA 4.225 4.225 3.965 0.260 RESID 21 (L): CA 57.862 57.862 58.458 -0.596 RESID 21 (L): CB 41.548 41.548 41.342 0.206 RESID 21 (L): H 8.105 8.105 8.272 -0.167 RESID 22 (R): N 121.995 121.995 118.314 3.681 RESID 22 (R): HA 4.433 4.433 4.135 0.298 RESID 22 (R): CA 59.281 59.281 59.099 0.182 RESID 22 (R): CB 29.026 29.026 29.728 -0.702 RESID 22 (R): H 8.076 8.076 8.434 -0.358 RESID 23 (T): N 117.608 117.608 117.012 0.596 RESID 23 (T): HA 4.490 4.490 4.041 0.449 RESID 23 (T): CA 67.059 67.059 66.570 0.489 RESID 23 (T): CB 68.440 68.440 68.693 -0.253 RESID 23 (T): H 8.411 8.411 8.211 0.200 RESID 24 (A): N 126.197 126.197 124.400 1.797 RESID 24 (A): HA 4.074 4.074 3.981 0.093 RESID 24 (A): CA 56.594 56.594 55.492 1.102 RESID 24 (A): CB 19.221 19.221 18.246 0.975 RESID 24 (A): H 8.290 8.290 8.592 -0.302 RESID 25 (Q): N 116.442 116.442 117.232 -0.790 RESID 25 (Q): HA 4.498 4.498 3.980 0.518 RESID 25 (Q): CA 58.438 58.438 58.917 -0.479 RESID 25 (Q): CB 28.774 28.774 28.204 0.570 RESID 25 (Q): H 7.836 7.836 8.057 -0.221 RESID 26 (E): N 118.281 118.281 119.357 -1.076 RESID 26 (E): HA 4.236 4.236 4.165 0.071 RESID 26 (E): CA 58.339 58.339 58.784 -0.445 RESID 26 (E): CB 30.354 30.354 29.587 0.767 RESID 26 (E): H 8.580 8.580 7.824 0.756 RESID 27 (H): N 114.812 114.812 119.223 -4.411 RESID 27 (H): HA 4.460 4.460 4.427 0.033 RESID 27 (H): CA 59.441 59.441 58.007 1.434 RESID 27 (H): CB 29.285 29.285 29.705 -0.420 RESID 27 (H): H 8.048 8.048 8.348 -0.300 RESID 28 (D): N 124.437 124.437 120.469 3.968 RESID 28 (D): HA 4.448 4.448 4.502 -0.054 RESID 28 (D): CA 59.369 59.369 56.688 2.681 RESID 28 (D): CB 40.560 40.560 40.754 -0.194 RESID 28 (D): H 7.765 7.765 8.573 -0.808 RESID 29 (K): N 113.627 113.627 117.899 -4.272 RESID 29 (K): HA 4.548 4.548 4.104 0.444 RESID 29 (K): CA 56.571 56.571 58.698 -2.127 RESID 29 (K): CB 32.953 32.953 32.622 0.331 RESID 29 (K): H 8.256 8.256 7.605 0.651 RESID 30 (R): N 117.650 117.650 117.675 -0.025 RESID 30 (R): HA 4.339 4.339 4.255 0.084 RESID 30 (R): CA 58.357 58.357 57.534 0.823 RESID 30 (R): H 7.785 7.785 7.416 0.369 RESID 31 (D): N 112.102 112.102 118.272 -6.170 RESID 31 (D): HA 4.951 4.951 4.963 -0.012 RESID 31 (D): CA 52.436 52.436 51.066 1.370 RESID 31 (D): CB 40.928 40.928 41.290 -0.362 RESID 31 (D): H 8.843 8.843 8.058 0.785 RESID 32 (P): HA 4.506 4.506 4.386 0.120 RESID 32 (P): CA 64.259 64.259 64.523 -0.264 RESID 32 (P): CB 33.084 33.084 32.544 0.540 RESID 33 (V): N 117.641 117.641 119.456 -1.815 RESID 33 (V): HA 3.591 3.591 3.744 -0.153 RESID 33 (V): CA 66.731 66.731 66.314 0.417 RESID 33 (V): CB 31.200 31.200 31.021 0.179 RESID 33 (V): H 7.787 7.787 8.112 -0.325 RESID 34 (V): N 120.765 120.765 119.964 0.801 RESID 34 (V): HA 3.645 3.645 3.909 -0.265 RESID 34 (V): CA 67.229 67.229 66.593 0.636 RESID 34 (V): CB 32.648 32.648 30.881 1.767 RESID 34 (V): H 7.320 7.320 7.871 -0.551 RESID 35 (A): N 121.881 121.881 122.822 -0.941 RESID 35 (A): HA 4.005 4.005 4.053 -0.048 RESID 35 (A): CA 56.220 56.220 55.191 1.029 RESID 35 (A): CB 19.486 19.486 18.366 1.119 RESID 35 (A): H 8.194 8.194 7.762 0.432 RESID 36 (Y): N 118.346 118.346 120.354 -2.008 RESID 36 (Y): HA 3.910 3.910 3.977 -0.067 RESID 36 (Y): CA 62.396 62.396 62.541 -0.145 RESID 36 (Y): CB 38.342 38.342 38.447 -0.105 RESID 36 (Y): H 8.369 8.369 8.094 0.275 RESID 37 (Y): N 117.043 117.043 117.501 -0.458 RESID 37 (Y): HA 4.177 4.177 4.229 -0.052 RESID 37 (Y): CA 64.321 64.321 62.027 2.294 RESID 37 (Y): CB 37.735 37.735 38.125 -0.390 RESID 37 (Y): H 8.279 8.279 8.049 0.230 RESID 38 (C): N 116.909 116.909 119.460 -2.551 RESID 38 (C): HA 4.485 4.485 4.102 0.383 RESID 38 (C): CA 64.576 64.576 63.714 0.862 RESID 38 (C): CB 28.156 28.156 27.532 0.624 RESID 38 (C): H 8.788 8.788 8.754 0.034 RESID 39 (R): N 117.357 117.357 118.626 -1.269 RESID 39 (R): HA 3.921 3.921 4.011 -0.090 RESID 39 (R): CA 60.531 60.531 58.667 1.863 RESID 39 (R): CB 30.641 30.641 29.489 1.152 RESID 39 (R): H 7.211 7.211 8.328 -1.117 RESID 40 (L): N 123.460 123.460 121.365 2.095 RESID 40 (L): HA 3.948 3.948 3.887 0.061 RESID 40 (L): CA 58.432 58.432 58.244 0.188 RESID 40 (L): CB 42.217 42.217 41.627 0.590 RESID 40 (L): H 8.486 8.486 7.639 0.847 RESID 41 (Y): N 118.896 118.896 120.145 -1.249 RESID 41 (Y): HA 3.858 3.858 4.336 -0.478 RESID 41 (Y): CA 61.847 61.847 60.511 1.336 RESID 41 (Y): CB 39.234 39.234 37.824 1.410 RESID 41 (Y): H 8.676 8.676 8.279 0.397 RESID 42 (A): N 123.872 123.872 122.131 1.741 RESID 42 (A): HA 3.628 3.628 3.487 0.141 RESID 42 (A): CA 55.368 55.368 55.055 0.313 RESID 42 (A): CB 18.565 18.565 18.249 0.316 RESID 42 (A): H 8.070 8.070 7.746 0.324 RESID 43 (M): N 118.257 118.257 118.963 -0.706 RESID 43 (M): HA 3.817 3.817 3.764 0.053 RESID 43 (M): CA 59.088 59.088 59.483 -0.395 RESID 43 (M): CB 32.378 32.378 32.584 -0.206 RESID 43 (M): H 8.543 8.543 7.983 0.560 RESID 44 (Q): N 117.033 117.033 117.615 -0.582 RESID 44 (Q): HA 3.906 3.906 3.929 -0.023 RESID 44 (Q): CA 59.250 59.250 59.122 0.128 RESID 44 (Q): CB 28.186 28.186 28.811 -0.625 RESID 44 (Q): H 8.484 8.484 8.175 0.309 RESID 45 (T): N 116.654 116.654 116.224 0.430 RESID 45 (T): HA 3.606 3.606 3.914 -0.308 RESID 45 (T): CA 66.719 66.719 66.424 0.295 RESID 45 (T): CB 67.811 67.811 67.682 0.129 RESID 45 (T): H 8.073 8.073 8.293 -0.220 RESID 46 (G): N 110.188 110.188 110.317 -0.129 RESID 46 (G): CA 47.011 47.011 47.102 -0.091 RESID 46 (G): H 8.546 8.546 8.248 0.298 RESID 47 (M): N 118.306 118.306 119.084 -0.778 RESID 47 (M): HA 3.989 3.989 4.557 -0.568 RESID 47 (M): CA 58.344 58.344 58.208 0.137 RESID 47 (M): CB 32.901 32.901 32.402 0.499 RESID 47 (M): H 8.279 8.279 7.630 0.649 RESID 48 (K): N 117.055 117.055 118.389 -1.334 RESID 48 (K): HA 4.133 4.133 4.106 0.027 RESID 48 (K): CA 58.197 58.197 58.496 -0.299 RESID 48 (K): H 7.105 7.105 7.509 -0.404 RESID 49 (I): N 121.121 121.121 118.160 2.961 RESID 49 (I): HA 3.844 3.844 3.885 -0.041 RESID 49 (I): CA 64.961 64.961 63.297 1.664 RESID 49 (I): CB 39.355 39.355 38.449 0.906 RESID 49 (I): H 7.723 7.723 7.910 -0.187 RESID 50 (D): N 116.248 116.248 121.857 -5.609 RESID 50 (D): HA 4.615 4.615 4.483 0.132 RESID 50 (D): CA 55.584 55.584 54.254 1.330 RESID 50 (D): CB 41.211 41.211 41.721 -0.510 RESID 50 (D): H 8.311 8.311 8.208 0.103 RESID 51 (S): N 116.148 116.148 115.010 1.138 RESID 51 (S): HA 4.694 4.694 4.521 0.173 RESID 51 (S): CA 56.735 56.735 57.464 -0.729 RESID 51 (S): CB 64.438 64.438 63.214 1.224 RESID 51 (S): H 8.533 8.533 8.172 0.361 RESID 52 (K): N 122.414 122.414 121.676 0.738 RESID 52 (K): HA 4.563 4.563 4.028 0.535 RESID 52 (K): CA 57.200 57.200 57.579 -0.379 RESID 52 (K): CB 35.575 35.575 31.261 4.314 RESID 52 (K): H 9.064 9.064 8.638 0.426 RESID 53 (T): N 122.347 122.347 117.706 4.641 RESID 53 (T): HA 4.403 4.403 4.846 -0.443 RESID 53 (T): CA 61.945 61.945 59.481 2.464 RESID 53 (T): CB 68.434 68.434 70.931 -2.497 RESID 53 (T): H 9.516 9.516 8.078 1.438 RESID 54 (P): HA 4.178 4.178 4.179 -0.001 RESID 54 (P): CA 67.090 67.090 65.744 1.346 RESID 54 (P): CB 31.950 31.950 32.021 -0.071 RESID 55 (E): N 116.800 116.800 117.704 -0.904 RESID 55 (E): HA 4.153 4.153 4.132 0.021 RESID 55 (E): CA 60.231 60.231 60.040 0.191 RESID 55 (E): CB 29.050 29.050 29.034 0.016 RESID 55 (E): H 9.503 9.503 8.140 1.363 RESID 56 (C): N 119.390 119.390 118.572 0.818 RESID 56 (C): HA 3.884 3.884 4.411 -0.527 RESID 56 (C): CA 63.432 63.432 61.799 1.633 RESID 56 (C): CB 27.203 27.203 27.563 -0.360 RESID 56 (C): H 7.250 7.250 8.059 -0.809 RESID 57 (R): N 120.006 120.006 120.801 -0.795 RESID 57 (R): HA 4.005 4.005 3.927 0.078 RESID 57 (R): CA 60.296 60.296 60.177 0.119 RESID 57 (R): CB 29.909 29.909 30.161 -0.252 RESID 57 (R): H 8.360 8.360 8.661 -0.301 RESID 58 (K): N 119.411 119.411 119.163 0.248 RESID 58 (K): HA 4.184 4.184 4.096 0.088 RESID 58 (K): CA 59.371 59.371 59.440 -0.069 RESID 58 (K): H 8.514 8.514 7.910 0.604 RESID 59 (F): N 120.238 120.238 121.493 -1.255 RESID 59 (F): HA 3.867 3.867 4.137 -0.270 RESID 59 (F): CA 63.358 63.358 61.866 1.492 RESID 59 (F): CB 39.924 39.924 39.160 0.764 RESID 59 (F): H 7.830 7.830 8.362 -0.532 RESID 60 (L): N 117.422 117.422 119.053 -1.631 RESID 60 (L): HA 4.110 4.110 3.811 0.299 RESID 60 (L): CA 58.092 58.092 57.958 0.134 RESID 60 (L): CB 41.629 41.629 41.270 0.359 RESID 60 (L): H 8.803 8.803 8.672 0.131 RESID 61 (S): N 114.937 114.937 115.186 -0.249 RESID 61 (S): HA 4.312 4.312 3.981 0.331 RESID 61 (S): CA 62.010 62.010 61.760 0.250 RESID 61 (S): CB 62.924 62.924 62.715 0.209 RESID 61 (S): H 8.247 8.247 8.231 0.016 RESID 62 (K): N 120.425 120.425 121.633 -1.208 RESID 62 (K): HA 4.286 4.286 4.042 0.244 RESID 62 (K): CA 57.325 57.325 58.037 -0.712 RESID 62 (K): CB 31.077 31.077 31.959 -0.882 RESID 62 (K): H 7.662 7.662 7.898 -0.236 RESID 63 (L): N 123.769 123.769 122.719 1.050 RESID 63 (L): HA 4.058 4.058 3.935 0.123 RESID 63 (L): CA 58.024 58.024 57.402 0.622 RESID 63 (L): CB 41.483 41.483 41.515 -0.032 RESID 63 (L): H 8.345 8.345 8.139 0.206 RESID 64 (M): N 121.079 121.079 119.180 1.899 RESID 64 (M): HA 4.262 4.262 4.046 0.216 RESID 64 (M): CA 58.948 58.948 58.137 0.811 RESID 64 (M): CB 31.917 31.917 31.298 0.619 RESID 64 (M): H 8.722 8.722 8.534 0.188 RESID 65 (D): N 119.362 119.362 119.669 -0.307 RESID 65 (D): HA 4.506 4.506 4.241 0.265 RESID 65 (D): CA 57.689 57.689 57.889 -0.200 RESID 65 (D): CB 40.221 40.221 40.791 -0.570 RESID 65 (D): H 7.984 7.984 7.796 0.188 RESID 66 (Q): N 120.230 120.230 119.342 0.888 RESID 66 (Q): HA 4.207 4.207 4.011 0.196 RESID 66 (Q): CA 60.143 60.143 58.745 1.398 RESID 66 (Q): CB 28.524 28.524 28.750 -0.226 RESID 66 (Q): H 7.838 7.838 7.609 0.229 RESID 67 (L): N 120.442 120.442 120.688 -0.246 RESID 67 (L): HA 4.012 4.012 3.802 0.210 RESID 67 (L): CA 59.069 59.069 58.176 0.893 RESID 67 (L): CB 42.386 42.386 41.605 0.781 RESID 67 (L): H 8.453 8.453 7.765 0.688 RESID 68 (E): N 118.525 118.525 118.241 0.284 RESID 68 (E): HA 4.134 4.134 4.006 0.128 RESID 68 (E): CA 59.336 59.336 59.113 0.223 RESID 68 (E): CB 29.597 29.597 29.141 0.456 RESID 68 (E): H 8.679 8.679 7.823 0.856 RESID 69 (A): N 122.693 122.693 123.300 -0.607 RESID 69 (A): HA 4.258 4.258 4.121 0.137 RESID 69 (A): CA 55.177 55.177 55.096 0.081 RESID 69 (A): CB 18.333 18.333 18.307 0.026 RESID 69 (A): H 8.013 8.013 8.064 -0.051 RESID 70 (L): N 120.569 120.569 120.072 0.497 RESID 70 (L): HA 4.146 4.146 3.989 0.157 RESID 70 (L): CA 58.103 58.103 57.913 0.190 RESID 70 (L): CB 42.883 42.883 40.894 1.989 RESID 70 (L): H 8.646 8.646 8.618 0.028 RESID 71 (K): N 119.846 119.846 119.138 0.708 RESID 71 (K): HA 3.571 3.571 3.795 -0.224 RESID 71 (K): CA 60.476 60.476 59.935 0.541 RESID 71 (K): CB 32.353 32.353 32.274 0.079 RESID 71 (K): H 8.729 8.729 7.904 0.825 RESID 72 (K): N 117.690 117.690 119.387 -1.697 RESID 72 (K): HA 4.126 4.126 4.017 0.109 RESID 72 (K): CA 59.154 59.154 58.726 0.428 RESID 72 (K): CB 32.415 32.415 32.081 0.334 RESID 72 (K): H 7.767 7.767 7.605 0.162 RESID 73 (Q): N 119.383 119.383 117.970 1.413 RESID 73 (Q): HA 4.147 4.147 4.035 0.112 RESID 73 (Q): CA 58.372 58.372 58.349 0.023 RESID 73 (Q): CB 29.262 29.262 28.767 0.495 RESID 73 (Q): H 7.946 7.946 8.064 -0.118 RESID 74 (L): N 118.505 118.505 117.212 1.293 RESID 74 (L): HA 4.395 4.395 3.952 0.443 RESID 74 (L): CA 55.288 55.288 56.187 -0.899 RESID 74 (L): CB 42.513 42.513 42.122 0.391 RESID 74 (L): H 8.173 8.173 7.733 0.440 RESID 75 (G): N 106.607 106.607 107.571 -0.964 RESID 75 (G): CA 47.340 47.340 46.073 1.267 RESID 75 (G): H 7.533 7.533 7.932 -0.399 RESID 76 (D): N 121.814 121.814 126.588 -4.774 RESID 76 (D): HA 4.655 4.655 4.836 -0.181 RESID 76 (D): CA 53.570 53.570 53.293 0.277 RESID 76 (D): CB 39.889 39.889 40.580 -0.691 RESID 76 (D): H 8.452 8.452 8.197 0.255 RESID 77 (N): N 121.467 121.467 121.677 -0.210 RESID 77 (N): HA 4.637 4.637 4.863 -0.226 RESID 77 (N): CA 53.717 53.717 51.902 1.815 RESID 77 (N): CB 40.020 40.020 40.662 -0.642 RESID 77 (N): H 7.848 7.848 8.404 -0.556 RESID 78 (E): N 129.554 129.554 126.909 2.645 RESID 78 (E): HA 4.352 4.352 4.115 0.237 RESID 78 (E): CA 59.186 59.186 60.055 -0.869 RESID 78 (E): CB 29.977 29.977 29.564 0.413 RESID 78 (E): H 9.385 9.385 9.014 0.371 RESID 79 (A): N 116.820 116.820 121.002 -4.182 RESID 79 (A): HA 4.206 4.206 4.234 -0.028 RESID 79 (A): CA 53.511 53.511 54.890 -1.379 RESID 79 (A): CB 19.520 19.520 18.425 1.095 RESID 79 (A): H 8.389 8.389 7.867 0.522 RESID 80 (I): N 116.487 116.487 115.432 1.055 RESID 80 (I): HA 4.129 4.129 3.918 0.211 RESID 80 (I): CA 60.006 60.006 62.123 -2.117 RESID 80 (I): CB 36.781 36.781 37.495 -0.714 RESID 80 (I): H 7.951 7.951 7.235 0.716 RESID 81 (T): N 110.780 110.780 111.562 -0.782 RESID 81 (T): HA 4.208 4.208 4.001 0.207 RESID 81 (T): CA 63.835 63.835 64.621 -0.786 RESID 81 (T): CB 69.113 69.113 69.356 -0.243 RESID 81 (T): H 7.955 7.955 8.168 -0.213 RESID 82 (Q): N 120.791 120.791 121.335 -0.544 RESID 82 (Q): HA 4.874 4.874 4.690 0.184 RESID 82 (Q): CA 54.361 54.361 54.524 -0.163 RESID 82 (Q): CB 29.383 29.383 31.301 -1.918 RESID 82 (Q): H 8.159 8.159 8.027 0.132 RESID 83 (E): N 127.358 127.358 126.019 1.339 RESID 83 (E): HA 4.176 4.176 4.277 -0.101 RESID 83 (E): CA 61.030 61.030 58.931 2.099 RESID 83 (E): CB 29.651 29.651 29.432 0.219 RESID 83 (E): H 9.282 9.282 9.113 0.169 RESID 84 (I): N 115.972 115.972 120.792 -4.820 RESID 84 (I): HA 3.920 3.920 3.649 0.271 RESID 84 (I): CA 64.273 64.273 64.624 -0.351 RESID 84 (I): CB 38.074 38.074 37.090 0.984 RESID 84 (I): H 8.577 8.577 7.982 0.595 RESID 85 (V): N 123.717 123.717 119.146 4.571 RESID 85 (V): HA 3.845 3.845 3.865 -0.020 RESID 85 (V): CA 65.540 65.540 65.650 -0.110 RESID 85 (V): CB 31.414 31.414 31.344 0.070 RESID 85 (V): H 7.145 7.145 7.747 -0.602 RESID 86 (G): N 110.749 110.749 108.751 1.998 RESID 86 (G): CA 49.517 49.517 47.803 1.714 RESID 86 (G): H 8.315 8.315 8.247 0.068 RESID 87 (C): N 121.499 121.499 120.874 0.625 RESID 87 (C): HA 2.875 2.875 3.887 -1.012 RESID 87 (C): CA 62.096 62.096 62.261 -0.165 RESID 87 (C): CB 26.140 26.140 26.751 -0.611 RESID 87 (C): H 8.177 8.177 8.350 -0.173 RESID 88 (A): N 119.962 119.962 123.047 -3.085 RESID 88 (A): HA 4.214 4.214 3.867 0.347 RESID 88 (A): CA 55.189 55.189 55.095 0.094 RESID 88 (A): CB 18.014 18.014 17.952 0.062 RESID 88 (A): H 7.286 7.286 7.754 -0.468 RESID 89 (H): N 117.921 117.921 117.633 0.288 RESID 89 (H): HA 4.287 4.287 4.293 -0.006 RESID 89 (H): CA 59.641 59.641 59.557 0.084 RESID 89 (H): CB 30.410 30.410 29.564 0.846 RESID 89 (H): H 8.325 8.325 8.315 0.010 RESID 90 (L): N 121.412 121.412 120.645 0.767 RESID 90 (L): HA 4.064 4.064 3.368 0.696 RESID 90 (L): CA 57.801 57.801 57.487 0.314 RESID 90 (L): CB 41.316 41.316 41.605 -0.289 RESID 90 (L): H 8.341 8.341 7.192 1.149 RESID 91 (E): N 119.299 119.299 118.926 0.373 RESID 91 (E): HA 4.016 4.016 3.833 0.183 RESID 91 (E): CA 60.265 60.265 60.105 0.160 RESID 91 (E): CB 29.908 29.908 29.408 0.500 RESID 91 (E): H 9.299 9.299 8.648 0.651 RESID 92 (N): N 116.910 116.910 118.972 -2.062 RESID 92 (N): HA 4.520 4.520 4.454 0.066 RESID 92 (N): CA 56.620 56.620 56.615 0.005 RESID 92 (N): CB 38.886 38.886 38.853 0.033 RESID 92 (N): H 8.361 8.361 8.182 0.179 RESID 93 (Y): N 121.457 121.457 121.969 -0.512 RESID 93 (Y): HA 4.371 4.371 4.119 0.252 RESID 93 (Y): CA 61.016 61.016 62.086 -1.070 RESID 93 (Y): CB 39.268 39.268 38.536 0.732 RESID 93 (Y): H 7.995 7.995 8.703 -0.708 RESID 94 (A): N 120.152 120.152 121.194 -1.042 RESID 94 (A): HA 3.917 3.917 3.940 -0.023 RESID 94 (A): CA 55.296 55.296 54.991 0.305 RESID 94 (A): CB 18.309 18.309 18.335 -0.026 RESID 94 (A): H 8.983 8.983 8.340 0.643 RESID 95 (L): N 117.598 117.598 120.117 -2.519 RESID 95 (L): HA 4.232 4.232 3.988 0.244 RESID 95 (L): CA 57.992 57.992 58.229 -0.237 RESID 95 (L): CB 41.461 41.461 41.864 -0.403 RESID 95 (L): H 8.309 8.309 8.342 -0.033 RESID 96 (K): N 119.790 119.790 119.177 0.613 RESID 96 (K): HA 4.057 4.057 3.928 0.129 RESID 96 (K): CA 59.978 59.978 59.529 0.449 RESID 96 (K): CB 31.920 31.920 32.257 -0.337 RESID 96 (K): H 8.083 8.083 8.103 -0.020 RESID 97 (M): N 119.736 119.736 119.373 0.363 RESID 97 (M): HA 4.041 4.041 3.968 0.073 RESID 97 (M): CA 59.181 59.181 58.968 0.213 RESID 97 (M): CB 33.036 33.036 32.422 0.614 RESID 97 (M): H 7.736 7.736 7.556 0.180 RESID 98 (F): N 119.251 119.251 119.966 -0.715 RESID 98 (F): HA 3.811 3.811 3.935 -0.124 RESID 98 (F): CA 62.271 62.271 61.632 0.639 RESID 98 (F): CB 40.160 40.160 39.069 1.091 RESID 98 (F): H 8.706 8.706 8.487 0.219 RESID 99 (L): N 118.464 118.464 119.132 -0.668 RESID 99 (L): HA 4.064 4.064 3.785 0.279 RESID 99 (L): CA 57.564 57.564 57.701 -0.137 RESID 99 (L): CB 41.710 41.710 40.256 1.454 RESID 99 (L): H 9.323 9.323 8.295 1.028 RESID 100 (Y): N 120.199 120.199 120.504 -0.305 RESID 100 (Y): HA 4.366 4.366 3.826 0.540 RESID 100 (Y): CA 60.965 60.965 62.415 -1.450 RESID 100 (Y): CB 37.390 37.390 38.050 -0.660 RESID 100 (Y): H 7.939 7.939 8.215 -0.276 RESID 101 (A): N 122.884 122.884 120.575 2.309 RESID 101 (A): HA 3.025 3.025 3.842 -0.817 RESID 101 (A): CA 55.262 55.262 54.126 1.136 RESID 101 (A): CB 15.604 15.604 17.562 -1.958 RESID 101 (A): H 7.133 7.133 7.587 -0.454 RESID 102 (D): N 117.546 117.546 118.305 -0.759 RESID 102 (D): HA 4.427 4.427 4.338 0.089 RESID 102 (D): CA 57.221 57.221 57.518 -0.297 RESID 102 (D): CB 43.840 43.840 40.796 3.044 RESID 102 (D): H 8.590 8.590 7.980 0.610 RESID 103 (N): N 116.831 116.831 117.984 -1.153 RESID 103 (N): HA 4.432 4.432 4.353 0.079 RESID 103 (N): CA 55.855 55.855 56.088 -0.233 RESID 103 (N): CB 37.953 37.953 38.115 -0.163 RESID 103 (N): H 8.722 8.722 8.546 0.176 RESID 104 (E): N 120.391 120.391 120.185 0.206 RESID 104 (E): HA 3.787 3.787 3.876 -0.089 RESID 104 (E): CA 59.340 59.340 59.252 0.088 RESID 104 (E): CB 28.841 28.841 29.422 -0.581 RESID 104 (E): H 7.825 7.825 7.596 0.229 RESID 105 (D): N 119.820 119.820 120.139 -0.319 RESID 105 (D): HA 3.975 3.975 4.366 -0.391 RESID 105 (D): CA 58.262 58.262 57.022 1.240 RESID 105 (D): CB 44.029 44.029 40.852 3.178 RESID 105 (D): H 8.359 8.359 8.178 0.181 RESID 106 (R): N 115.698 115.698 120.576 -4.878 RESID 106 (R): HA 3.909 3.909 4.066 -0.157 RESID 106 (R): CA 59.888 59.888 58.259 1.629 RESID 106 (R): H 8.700 8.700 7.846 0.854 RESID 107 (A): N 120.089 120.089 118.630 1.459 RESID 107 (A): HA 4.379 4.379 4.141 0.238 RESID 107 (A): CA 51.704 51.704 52.459 -0.755 RESID 107 (A): CB 19.049 19.049 18.731 0.318 RESID 107 (A): H 7.473 7.473 7.554 -0.081 RESID 108 (G): N 109.182 109.182 106.242 2.940 RESID 108 (G): CA 45.983 45.983 44.593 1.390 RESID 108 (G): H 8.092 8.092 7.556 0.536 RESID 109 (R): N 121.494 121.494 120.172 1.322 RESID 109 (R): HA 4.215 4.215 4.284 -0.069 RESID 109 (R): CA 55.649 55.649 53.899 1.750 RESID 109 (R): H 7.798 7.798 7.662 0.136 RESID 110 (F): N 119.600 119.600 124.807 -5.207 RESID 110 (F): HA 5.102 5.102 4.985 0.117 RESID 110 (F): CA 55.322 55.322 55.975 -0.653 RESID 110 (F): CB 40.163 40.163 40.247 -0.084 RESID 110 (F): H 7.636 7.636 8.135 -0.499 RESID 111 (H): N 117.261 117.261 121.368 -4.107 RESID 111 (H): HA 4.850 4.850 4.788 0.062 RESID 111 (H): CA 54.588 54.588 55.772 -1.184 RESID 111 (H): CB 32.221 32.221 33.834 -1.613 RESID 111 (H): H 7.089 7.089 8.146 -1.057 RESID 113 (N): HA 4.759 4.759 4.489 0.270 RESID 113 (N): CA 56.625 56.625 55.659 0.966 RESID 113 (N): CB 36.920 36.920 38.315 -1.395 RESID 114 (M): N 120.286 120.286 119.729 0.557 RESID 114 (M): HA 4.556 4.556 4.270 0.286 RESID 114 (M): CA 57.832 57.832 59.061 -1.229 RESID 114 (M): H 8.521 8.521 7.706 0.815 RESID 115 (I): N 125.816 125.816 121.770 4.046 RESID 115 (I): HA 3.791 3.791 3.722 0.069 RESID 115 (I): CA 67.341 67.341 65.617 1.724 RESID 115 (I): CB 39.069 39.069 37.587 1.482 RESID 115 (I): H 7.778 7.778 7.694 0.084 RESID 116 (K): N 117.474 117.474 120.352 -2.878 RESID 116 (K): HA 3.734 3.734 3.950 -0.216 RESID 116 (K): CA 60.400 60.400 60.444 -0.044 RESID 116 (K): CB 31.856 31.856 32.268 -0.412 RESID 116 (K): H 8.663 8.663 7.968 0.695 RESID 117 (S): N 115.669 115.669 115.931 -0.262 RESID 117 (S): H 7.715 7.715 7.808 -0.093 RESID 118 (F): N 121.886 121.886 121.951 -0.065 RESID 118 (F): HA 4.514 4.514 4.258 0.256 RESID 118 (F): CA 62.879 62.879 62.108 0.771 RESID 118 (F): CB 39.266 39.266 38.865 0.401 RESID 118 (F): H 8.230 8.230 8.130 0.100 RESID 119 (Y): N 118.504 118.504 120.003 -1.499 RESID 119 (Y): HA 3.946 3.946 4.150 -0.204 RESID 119 (Y): CA 62.191 62.191 61.717 0.474 RESID 119 (Y): CB 39.192 39.192 38.603 0.589 RESID 119 (Y): H 8.610 8.610 8.460 0.150 RESID 120 (T): N 118.790 118.790 116.606 2.184 RESID 120 (T): HA 3.829 3.829 3.628 0.201 RESID 120 (T): CA 67.019 67.019 67.082 -0.063 RESID 120 (T): CB 68.307 68.307 68.298 0.009 RESID 120 (T): H 9.603 9.603 8.638 0.965 RESID 121 (A): N 124.820 124.820 124.330 0.490 RESID 121 (A): HA 4.146 4.146 4.023 0.123 RESID 121 (A): CA 56.706 56.706 55.206 1.500 RESID 121 (A): CB 17.446 17.446 18.253 -0.807 RESID 121 (A): H 8.765 8.765 8.456 0.309 RESID 122 (S): N 112.303 112.303 115.055 -2.752 RESID 122 (S): HA 4.042 4.042 4.188 -0.146 RESID 122 (S): CA 62.995 62.995 61.903 1.092 RESID 122 (S): CB 62.844 62.844 62.901 -0.057 RESID 122 (S): H 7.889 7.889 7.710 0.179 RESID 123 (L): N 122.323 122.323 122.993 -0.670 RESID 123 (L): HA 4.273 4.273 4.108 0.165 RESID 123 (L): CA 57.150 57.150 57.386 -0.236 RESID 123 (L): CB 41.471 41.471 41.194 0.277 RESID 123 (L): H 7.263 7.263 7.336 -0.073 RESID 124 (L): N 117.951 117.951 119.371 -1.420 RESID 124 (L): HA 4.060 4.060 3.887 0.173 RESID 124 (L): CA 57.401 57.401 57.892 -0.492 RESID 124 (L): CB 42.545 42.545 41.648 0.897 RESID 124 (L): H 8.538 8.538 7.750 0.788 RESID 125 (I): N 119.017 119.017 119.902 -0.885 RESID 125 (I): HA 3.801 3.801 3.478 0.323 RESID 125 (I): CA 65.698 65.698 65.602 0.096 RESID 125 (I): CB 37.270 37.270 37.493 -0.223 RESID 125 (I): H 8.046 8.046 7.701 0.345 RESID 126 (D): N 118.234 118.234 120.032 -1.798 RESID 126 (D): HA 4.251 4.251 4.274 -0.023 RESID 126 (D): CA 58.091 58.091 57.021 1.070 RESID 126 (D): CB 39.578 39.578 39.877 -0.299 RESID 126 (D): H 7.587 7.587 7.718 -0.131 RESID 127 (V): N 120.428 120.428 117.928 2.500 RESID 127 (V): HA 3.079 3.079 3.516 -0.437 RESID 127 (V): CA 65.777 65.777 65.615 0.161 RESID 127 (V): CB 30.642 30.642 31.422 -0.780 RESID 127 (V): H 7.492 7.492 7.329 0.163 RESID 128 (I): N 119.350 119.350 117.001 2.349 RESID 128 (I): HA 3.975 3.975 3.978 -0.003 RESID 128 (I): CA 64.531 64.531 64.183 0.348 RESID 128 (I): CB 38.151 38.151 38.183 -0.032 RESID 128 (I): H 7.749 7.749 7.082 0.667 RESID 129 (T): N 113.979 113.979 115.219 -1.240 RESID 129 (T): HA 4.818 4.818 3.934 0.884 RESID 129 (T): CA 65.023 65.023 66.372 -1.349 RESID 129 (T): CB 70.083 70.083 68.691 1.392 RESID 129 (T): H 7.994 7.994 8.076 -0.082 RESID 130 (V): N 119.435 119.435 119.733 -0.298 RESID 130 (V): HA 4.139 4.139 3.599 0.540 RESID 130 (V): CA 64.513 64.513 65.106 -0.593 RESID 130 (V): CB 31.649 31.649 31.014 0.635 RESID 130 (V): H 8.536 8.536 7.611 0.925 RESID 131 (F): N 117.565 117.565 118.767 -1.202 RESID 131 (F): HA 4.675 4.675 4.307 0.368 RESID 131 (F): CA 58.131 58.131 60.286 -2.155 RESID 131 (F): CB 39.403 39.403 39.202 0.201 RESID 131 (F): H 7.821 7.821 8.029 -0.208 RESID 132 (G): N 107.218 107.218 106.389 0.829 RESID 132 (G): CA 44.233 44.233 45.502 -1.269 RESID 132 (G): H 7.576 7.576 8.541 -0.965 RESID 133 (E): N 119.474 119.474 123.264 -3.790 RESID 133 (E): HA 4.199 4.199 4.443 -0.244 RESID 133 (E): CA 56.813 56.813 56.062 0.751 RESID 133 (E): CB 30.297 30.297 28.011 2.286 RESID 133 (E): H 8.361 8.361 8.296 0.065 RESID 134 (L): N 122.290 122.290 121.393 0.897 RESID 134 (L): HA 4.444 4.444 4.821 -0.377 RESID 134 (L): CA 54.495 54.495 54.049 0.446 RESID 134 (L): CB 43.785 43.785 43.803 -0.018 RESID 134 (L): H 8.526 8.526 7.763 0.763 RESID 135 (T): N 112.393 112.393 115.798 -3.405 RESID 135 (T): HA 4.347 4.347 4.396 -0.049 RESID 135 (T): CA 60.862 60.862 61.453 -0.591 RESID 135 (T): CB 70.829 70.829 70.673 0.156 RESID 135 (T): H 8.346 8.346 8.276 0.070 RESID 136 (D): N 121.170 121.170 125.741 -4.571 RESID 136 (D): HA 4.295 4.295 4.367 -0.072 RESID 136 (D): CA 57.765 57.765 57.102 0.663 RESID 136 (D): CB 40.635 40.635 41.019 -0.384 RESID 136 (D): H 8.885 8.885 8.839 0.046 RESID 137 (E): N 118.293 118.293 118.397 -0.104 RESID 137 (E): HA 3.700 3.700 3.745 -0.045 RESID 137 (E): CA 59.591 59.591 59.235 0.356 RESID 137 (E): CB 29.498 29.498 29.117 0.381 RESID 137 (E): H 8.387 8.387 7.792 0.595 RESID 138 (N): N 117.938 117.938 116.645 1.293 RESID 138 (N): HA 4.401 4.401 4.522 -0.121 RESID 138 (N): CA 56.040 56.040 55.981 0.059 RESID 138 (N): CB 38.843 38.843 37.987 0.856 RESID 138 (N): H 7.610 7.610 7.789 -0.179 RESID 139 (V): N 121.432 121.432 117.726 3.706 RESID 139 (V): HA 3.475 3.475 3.683 -0.208 RESID 139 (V): CA 67.405 67.405 65.730 1.675 RESID 139 (V): CB 31.989 31.989 31.018 0.971 RESID 139 (V): H 8.306 8.306 7.435 0.871 RESID 140 (K): N 120.257 120.257 120.682 -0.425 RESID 140 (K): HA 4.114 4.114 3.913 0.201 RESID 140 (K): CA 59.645 59.645 60.073 -0.428 RESID 140 (K): CB 32.378 32.378 32.337 0.041 RESID 140 (K): H 8.025 8.025 8.126 -0.101 RESID 141 (H): N 118.489 118.489 117.769 0.720 RESID 141 (H): HA 3.960 3.960 4.179 -0.219 RESID 141 (H): CA 57.357 57.357 59.054 -1.697 RESID 141 (H): CB 28.293 28.293 29.570 -1.278 RESID 141 (H): H 8.499 8.499 7.568 0.931 RESID 142 (R): N 119.907 119.907 119.933 -0.026 RESID 142 (R): HA 3.787 3.787 3.984 -0.197 RESID 142 (R): CA 60.931 60.931 59.292 1.639 RESID 142 (R): H 8.600 8.600 8.037 0.563 RESID 143 (K): N 118.992 118.992 119.199 -0.207 RESID 143 (K): HA 4.120 4.120 4.075 0.045 RESID 143 (K): CA 60.124 60.124 59.823 0.301 RESID 143 (K): CB 32.992 32.992 32.312 0.680 RESID 143 (K): H 8.052 8.052 7.773 0.279 RESID 144 (Y): N 119.935 119.935 119.231 0.704 RESID 144 (Y): HA 4.372 4.372 4.457 -0.085 RESID 144 (Y): CA 62.918 62.918 61.534 1.384 RESID 144 (Y): CB 40.011 40.011 38.166 1.845 RESID 144 (Y): H 8.228 8.228 8.102 0.126 RESID 145 (A): N 119.446 119.446 122.357 -2.911 RESID 145 (A): HA 4.005 4.005 4.226 -0.221 RESID 145 (A): CA 55.301 55.301 55.558 -0.257 RESID 145 (A): CB 18.967 18.967 18.390 0.577 RESID 145 (A): H 9.025 9.025 8.872 0.153 RESID 146 (R): N 116.463 116.463 119.495 -3.032 RESID 146 (R): HA 3.940 3.940 4.172 -0.232 RESID 146 (R): CA 60.209 60.209 59.478 0.731 RESID 146 (R): H 8.275 8.275 8.317 -0.042 RESID 147 (W): N 118.073 118.073 122.057 -3.984 RESID 147 (W): HA 4.303 4.303 4.464 -0.161 RESID 147 (W): CA 60.292 60.292 59.542 0.750 RESID 147 (W): CB 27.199 27.199 29.047 -1.848 RESID 147 (W): H 8.063 8.063 8.127 -0.064 RESID 148 (K): N 115.909 115.909 117.780 -1.871 RESID 148 (K): HA 2.796 2.796 3.265 -0.469 RESID 148 (K): CA 57.680 57.680 58.902 -1.222 RESID 148 (K): CB 31.530 31.530 31.217 0.313 RESID 148 (K): H 8.656 8.656 8.517 0.139 RESID 149 (A): N 116.937 116.937 121.709 -4.772 RESID 149 (A): HA 3.983 3.983 3.994 -0.011 RESID 149 (A): CA 56.341 56.341 55.427 0.914 RESID 149 (A): CB 18.005 18.005 18.330 -0.325 RESID 149 (A): H 8.249 8.249 8.214 0.035 RESID 150 (T): N 132.715 132.715 113.265 19.450 RESID 150 (T): HA 4.049 4.049 4.070 -0.021 RESID 150 (T): CA 64.171 64.171 66.210 -2.039 RESID 150 (T): CB 69.087 69.087 68.957 0.130 RESID 150 (T): H 6.857 6.857 7.778 -0.921 RESID 151 (Y): N 125.564 125.564 122.962 2.602 RESID 151 (Y): HA 4.454 4.454 4.060 0.394 RESID 151 (Y): CA 60.267 60.267 62.485 -2.218 RESID 151 (Y): CB 39.284 39.284 38.322 0.962 RESID 151 (Y): H 9.172 9.172 8.168 1.004 RESID 152 (I): N 119.499 119.499 118.369 1.130 RESID 152 (I): HA 2.827 2.827 3.460 -0.633 RESID 152 (I): CA 65.997 65.997 65.630 0.367 RESID 152 (I): CB 38.320 38.320 37.721 0.599 RESID 152 (I): H 8.915 8.915 8.352 0.563 RESID 153 (H): N 116.427 116.427 119.605 -3.178 RESID 153 (H): HA 4.148 4.148 4.177 -0.029 RESID 153 (H): CA 60.549 60.549 59.878 0.671 RESID 153 (H): CB 31.190 31.190 29.636 1.554 RESID 153 (H): H 7.353 7.353 7.943 -0.590 RESID 154 (N): N 116.766 116.766 117.274 -0.508 RESID 154 (N): HA 4.235 4.235 4.302 -0.067 RESID 154 (N): CA 56.720 56.720 55.728 0.992 RESID 154 (N): CB 38.453 38.453 37.648 0.805 RESID 154 (N): H 8.394 8.394 8.521 -0.127 RESID 155 (C): N 118.022 118.022 118.553 -0.531 RESID 155 (C): HA 4.012 4.012 3.955 0.057 RESID 155 (C): CA 64.466 64.466 63.099 1.367 RESID 155 (C): CB 26.407 26.407 26.596 -0.189 RESID 155 (C): H 8.068 8.068 7.634 0.434 RESID 156 (L): N 118.447 118.447 119.259 -0.812 RESID 156 (L): HA 4.057 4.057 4.034 0.023 RESID 156 (L): CA 58.199 58.199 58.189 0.010 RESID 156 (L): CB 40.317 40.317 41.225 -0.908 RESID 156 (L): H 8.205 8.205 7.622 0.583 RESID 157 (K): N 120.224 120.224 119.093 1.131 RESID 157 (K): HA 4.003 4.003 3.896 0.107 RESID 157 (K): CA 59.039 59.039 58.888 0.151 RESID 157 (K): CB 32.127 32.127 31.966 0.161 RESID 157 (K): H 7.997 7.997 7.736 0.261 RESID 158 (N): N 115.229 115.229 115.078 0.151 RESID 158 (N): HA 4.850 4.850 4.588 0.262 RESID 158 (N): CA 53.186 53.186 53.231 -0.045 RESID 158 (N): CB 39.793 39.793 38.807 0.986 RESID 158 (N): H 7.493 7.493 7.954 -0.461 RESID 159 (G): N 108.932 108.932 107.366 1.566 RESID 159 (G): CA 46.628 46.628 44.972 1.656 RESID 159 (G): H 7.840 7.840 7.513 0.327 RESID 160 (E): N 119.993 119.993 119.423 0.570 RESID 160 (E): HA 4.546 4.546 4.516 0.030 RESID 160 (E): CA 54.309 54.309 54.422 -0.113 RESID 160 (E): CB 32.188 32.188 32.217 -0.029 RESID 160 (E): H 8.294 8.294 8.117 0.177 RESID 161 (T): N 121.060 121.060 118.548 2.512 RESID 161 (T): HA 4.454 4.454 4.211 0.243 RESID 161 (T): CA 60.267 60.267 60.138 0.129 RESID 161 (T): CB 69.918 69.918 69.507 0.411 RESID 161 (T): H 8.845 8.845 8.181 0.664 N HA C CA CB H RESID 3 (A): -1.253 -0.138 ----- 0.933 -0.725 0.171 RESID 4 (L): -1.624 0.078 ----- -0.139 0.110 -0.281 RESID 5 (A): 5.333 0.297 ----- -0.545 -0.091 0.528 RESID 6 (P): ----- 0.061 ----- -0.237 0.123 ----- RESID 7 (L): -1.130 0.062 ----- -0.057 -0.414 0.175 RESID 9 (P): ----- 0.014 ----- -0.993 -0.035 ----- RESID 10 (L): -0.023 -0.755 ----- 1.318 0.479 0.088 RESID 11 (P): ----- -0.220 ----- 0.094 -0.104 ----- RESID 12 (A): 5.472 0.071 ----- 0.882 -0.527 0.395 RESID 13 (Q): -2.064 0.303 ----- 0.375 0.188 1.310 RESID 14 (F): 2.291 0.368 ----- -4.305 -0.080 0.762 RESID 15 (K): 1.601 -0.225 ----- 2.224 -0.645 -0.148 RESID 16 (S): -2.667 0.121 ----- 0.683 -0.069 0.186 RESID 17 (I): 1.036 0.969 ----- 1.055 0.067 0.506 RESID 18 (Q): -0.190 0.098 ----- -0.148 0.792 0.382 RESID 19 (H): 1.800 0.305 ----- -0.797 0.162 1.328 RESID 20 (H): 4.512 -0.242 ----- 1.942 0.899 0.669 RESID 21 (L): -1.441 0.260 ----- -0.596 0.206 -0.167 RESID 22 (R): 3.681 0.298 ----- 0.182 -0.702 -0.358 RESID 23 (T): 0.596 0.449 ----- 0.489 -0.253 0.200 RESID 24 (A): 1.797 0.093 ----- 1.102 0.975 -0.302 RESID 25 (Q): -0.790 0.518 ----- -0.479 0.570 -0.221 RESID 26 (E): -1.076 0.071 ----- -0.445 0.767 0.756 RESID 27 (H): -4.411 0.033 ----- 1.434 -0.420 -0.300 RESID 28 (D): 3.968 -0.054 ----- 2.681 -0.194 -0.808 RESID 29 (K): -4.272 0.444 ----- -2.127 0.331 0.651 RESID 30 (R): -0.025 0.084 ----- 0.823 ----- 0.369 RESID 31 (D): -6.170 -0.012 ----- 1.370 -0.362 0.785 RESID 32 (P): ----- 0.120 ----- -0.264 0.540 ----- RESID 33 (V): -1.815 -0.153 ----- 0.417 0.179 -0.325 RESID 34 (V): 0.801 -0.265 ----- 0.636 1.767 -0.551 RESID 35 (A): -0.941 -0.048 ----- 1.029 1.119 0.432 RESID 36 (Y): -2.008 -0.067 ----- -0.145 -0.105 0.275 RESID 37 (Y): -0.458 -0.052 ----- 2.294 -0.390 0.230 RESID 38 (C): -2.551 0.383 ----- 0.862 0.624 0.034 RESID 39 (R): -1.269 -0.090 ----- 1.863 1.152 -1.117 RESID 40 (L): 2.095 0.061 ----- 0.188 0.590 0.847 RESID 41 (Y): -1.249 -0.478 ----- 1.336 1.410 0.397 RESID 42 (A): 1.741 0.141 ----- 0.313 0.316 0.324 RESID 43 (M): -0.706 0.053 ----- -0.395 -0.206 0.560 RESID 44 (Q): -0.582 -0.023 ----- 0.128 -0.625 0.309 RESID 45 (T): 0.430 -0.308 ----- 0.295 0.129 -0.220 RESID 46 (G): -0.129 ----- ----- -0.091 ----- 0.298 RESID 47 (M): -0.778 -0.568 ----- 0.137 0.499 0.649 RESID 48 (K): -1.334 0.027 ----- -0.299 ----- -0.404 RESID 49 (I): 2.961 -0.041 ----- 1.664 0.906 -0.187 RESID 50 (D): -5.609 0.132 ----- 1.330 -0.510 0.103 RESID 51 (S): 1.138 0.173 ----- -0.729 1.224 0.361 RESID 52 (K): 0.738 0.535 ----- -0.379 4.314 0.426 RESID 53 (T): 4.641 -0.443 ----- 2.464 -2.497 1.438 RESID 54 (P): ----- -0.001 ----- 1.346 -0.071 ----- RESID 55 (E): -0.904 0.021 ----- 0.191 0.016 1.363 RESID 56 (C): 0.818 -0.527 ----- 1.633 -0.360 -0.809 RESID 57 (R): -0.795 0.078 ----- 0.119 -0.252 -0.301 RESID 58 (K): 0.248 0.088 ----- -0.069 ----- 0.604 RESID 59 (F): -1.255 -0.270 ----- 1.492 0.764 -0.532 RESID 60 (L): -1.631 0.299 ----- 0.134 0.359 0.131 RESID 61 (S): -0.249 0.331 ----- 0.250 0.209 0.016 RESID 62 (K): -1.208 0.244 ----- -0.712 -0.882 -0.236 RESID 63 (L): 1.050 0.123 ----- 0.622 -0.032 0.206 RESID 64 (M): 1.899 0.216 ----- 0.811 0.619 0.188 RESID 65 (D): -0.307 0.265 ----- -0.200 -0.570 0.188 RESID 66 (Q): 0.888 0.196 ----- 1.398 -0.226 0.229 RESID 67 (L): -0.246 0.210 ----- 0.893 0.781 0.688 RESID 68 (E): 0.284 0.128 ----- 0.223 0.456 0.856 RESID 69 (A): -0.607 0.137 ----- 0.081 0.026 -0.051 RESID 70 (L): 0.497 0.157 ----- 0.190 1.989 0.028 RESID 71 (K): 0.708 -0.224 ----- 0.541 0.079 0.825 RESID 72 (K): -1.697 0.109 ----- 0.428 0.334 0.162 RESID 73 (Q): 1.413 0.112 ----- 0.023 0.495 -0.118 RESID 74 (L): 1.293 0.443 ----- -0.899 0.391 0.440 RESID 75 (G): -0.964 ----- ----- 1.267 ----- -0.399 RESID 76 (D): -4.774 -0.181 ----- 0.277 -0.691 0.255 RESID 77 (N): -0.210 -0.226 ----- 1.815 -0.642 -0.556 RESID 78 (E): 2.645 0.237 ----- -0.869 0.413 0.371 RESID 79 (A): -4.182 -0.028 ----- -1.379 1.095 0.522 RESID 80 (I): 1.055 0.211 ----- -2.117 -0.714 0.716 RESID 81 (T): -0.782 0.207 ----- -0.786 -0.243 -0.213 RESID 82 (Q): -0.544 0.184 ----- -0.163 -1.918 0.132 RESID 83 (E): 1.339 -0.101 ----- 2.099 0.219 0.169 RESID 84 (I): -4.820 0.271 ----- -0.351 0.984 0.595 RESID 85 (V): 4.571 -0.020 ----- -0.110 0.070 -0.602 RESID 86 (G): 1.998 ----- ----- 1.714 ----- 0.068 RESID 87 (C): 0.625 -1.012 ----- -0.165 -0.611 -0.173 RESID 88 (A): -3.085 0.347 ----- 0.094 0.062 -0.468 RESID 89 (H): 0.288 -0.006 ----- 0.084 0.846 0.010 RESID 90 (L): 0.767 0.696 ----- 0.314 -0.289 1.149 RESID 91 (E): 0.373 0.183 ----- 0.160 0.500 0.651 RESID 92 (N): -2.062 0.066 ----- 0.005 0.033 0.179 RESID 93 (Y): -0.512 0.252 ----- -1.070 0.732 -0.708 RESID 94 (A): -1.042 -0.023 ----- 0.305 -0.026 0.643 RESID 95 (L): -2.519 0.244 ----- -0.237 -0.403 -0.033 RESID 96 (K): 0.613 0.129 ----- 0.449 -0.337 -0.020 RESID 97 (M): 0.363 0.073 ----- 0.213 0.614 0.180 RESID 98 (F): -0.715 -0.124 ----- 0.639 1.091 0.219 RESID 99 (L): -0.668 0.279 ----- -0.137 1.454 1.028 RESID 100 (Y): -0.305 0.540 ----- -1.450 -0.660 -0.276 RESID 101 (A): 2.309 -0.817 ----- 1.136 -1.958 -0.454 RESID 102 (D): -0.759 0.089 ----- -0.297 3.044 0.610 RESID 103 (N): -1.153 0.079 ----- -0.233 -0.163 0.176 RESID 104 (E): 0.206 -0.089 ----- 0.088 -0.581 0.229 RESID 105 (D): -0.319 -0.391 ----- 1.240 3.178 0.181 RESID 106 (R): -4.878 -0.157 ----- 1.629 ----- 0.854 RESID 107 (A): 1.459 0.238 ----- -0.755 0.318 -0.081 RESID 108 (G): 2.940 ----- ----- 1.390 ----- 0.536 RESID 109 (R): 1.322 -0.069 ----- 1.750 ----- 0.136 RESID 110 (F): -5.207 0.117 ----- -0.653 -0.084 -0.499 RESID 111 (H): -4.107 0.062 ----- -1.184 -1.613 -1.057 RESID 113 (N): ----- 0.270 ----- 0.966 -1.395 ----- RESID 114 (M): 0.557 0.286 ----- -1.229 ----- 0.815 RESID 115 (I): 4.046 0.069 ----- 1.724 1.482 0.084 RESID 116 (K): -2.878 -0.216 ----- -0.044 -0.412 0.695 RESID 117 (S): -0.262 ----- ----- ----- ----- -0.093 RESID 118 (F): -0.065 0.256 ----- 0.771 0.401 0.100 RESID 119 (Y): -1.499 -0.204 ----- 0.474 0.589 0.150 RESID 120 (T): 2.184 0.201 ----- -0.063 0.009 0.965 RESID 121 (A): 0.490 0.123 ----- 1.500 -0.807 0.309 RESID 122 (S): -2.752 -0.146 ----- 1.092 -0.057 0.179 RESID 123 (L): -0.670 0.165 ----- -0.236 0.277 -0.073 RESID 124 (L): -1.420 0.173 ----- -0.492 0.897 0.788 RESID 125 (I): -0.885 0.323 ----- 0.096 -0.223 0.345 RESID 126 (D): -1.798 -0.023 ----- 1.070 -0.299 -0.131 RESID 127 (V): 2.500 -0.437 ----- 0.161 -0.780 0.163 RESID 128 (I): 2.349 -0.003 ----- 0.348 -0.032 0.667 RESID 129 (T): -1.240 0.884 ----- -1.349 1.392 -0.082 RESID 130 (V): -0.298 0.540 ----- -0.593 0.635 0.925 RESID 131 (F): -1.202 0.368 ----- -2.155 0.201 -0.208 RESID 132 (G): 0.829 ----- ----- -1.269 ----- -0.965 RESID 133 (E): -3.790 -0.244 ----- 0.751 2.286 0.065 RESID 134 (L): 0.897 -0.377 ----- 0.446 -0.018 0.763 RESID 135 (T): -3.405 -0.049 ----- -0.591 0.156 0.070 RESID 136 (D): -4.571 -0.072 ----- 0.663 -0.384 0.046 RESID 137 (E): -0.104 -0.045 ----- 0.356 0.381 0.595 RESID 138 (N): 1.293 -0.121 ----- 0.059 0.856 -0.179 RESID 139 (V): 3.706 -0.208 ----- 1.675 0.971 0.871 RESID 140 (K): -0.425 0.201 ----- -0.428 0.041 -0.101 RESID 141 (H): 0.720 -0.219 ----- -1.697 -1.278 0.931 RESID 142 (R): -0.026 -0.197 ----- 1.639 ----- 0.563 RESID 143 (K): -0.207 0.045 ----- 0.301 0.680 0.279 RESID 144 (Y): 0.704 -0.085 ----- 1.384 1.845 0.126 RESID 145 (A): -2.911 -0.221 ----- -0.257 0.577 0.153 RESID 146 (R): -3.032 -0.232 ----- 0.731 ----- -0.042 RESID 147 (W): -3.984 -0.161 ----- 0.750 -1.848 -0.064 RESID 148 (K): -1.871 -0.469 ----- -1.222 0.313 0.139 RESID 149 (A): -4.772 -0.011 ----- 0.914 -0.325 0.035 RESID 150 (T): 19.450 -0.021 ----- -2.039 0.130 -0.921 RESID 151 (Y): 2.602 0.394 ----- -2.218 0.962 1.004 RESID 152 (I): 1.130 -0.633 ----- 0.367 0.599 0.563 RESID 153 (H): -3.178 -0.029 ----- 0.671 1.554 -0.590 RESID 154 (N): -0.508 -0.067 ----- 0.992 0.805 -0.127 RESID 155 (C): -0.531 0.057 ----- 1.367 -0.189 0.434 RESID 156 (L): -0.812 0.023 ----- 0.010 -0.908 0.583 RESID 157 (K): 1.131 0.107 ----- 0.151 0.161 0.261 RESID 158 (N): 0.151 0.262 ----- -0.045 0.986 -0.461 RESID 159 (G): 1.566 ----- ----- 1.656 ----- 0.327 RESID 160 (E): 0.570 0.030 ----- -0.113 -0.029 0.177 RESID 161 (T): 2.512 0.243 ----- 0.129 0.411 0.664 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 152 Average Difference: 0.129 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 163 Average Difference: -0.048 +/- 0.309 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: 1.067 ppm Count: 157 Average Difference: -0.255 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 143 Average Difference: -0.207 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 152 Average Difference: -0.196 +/- 0.493 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 123.989 2.357 RESID 2 (A): HA 4.333 4.333 4.456 -0.123 RESID 2 (A): CA 52.369 52.369 51.898 0.471 RESID 2 (A): CB 19.211 19.211 19.842 -0.631 RESID 2 (A): H 8.496 8.496 7.716 0.780 RESID 3 (A): N 123.719 123.719 123.148 0.571 RESID 3 (A): HA 4.358 4.358 4.324 0.034 RESID 3 (A): CA 52.242 52.242 51.769 0.473 RESID 3 (A): CB 19.113 19.113 19.208 -0.095 RESID 3 (A): H 8.331 8.331 8.179 0.152 RESID 4 (L): N 121.877 121.877 123.109 -1.232 RESID 4 (L): HA 4.422 4.422 4.503 -0.081 RESID 4 (L): CA 54.163 54.163 54.560 -0.397 RESID 4 (L): CB 42.639 42.639 42.665 -0.026 RESID 4 (L): H 8.202 8.202 8.486 -0.284 RESID 5 (A): N 128.382 128.382 124.387 3.995 RESID 5 (A): HA 4.584 4.584 4.564 0.020 RESID 5 (A): CA 50.456 50.456 51.187 -0.730 RESID 5 (A): CB 18.009 18.009 18.347 -0.338 RESID 5 (A): H 8.715 8.715 8.178 0.537 RESID 6 (P): HA 4.406 4.406 4.483 -0.077 RESID 6 (P): CA 62.812 62.812 62.964 -0.152 RESID 6 (P): CB 32.353 32.353 32.100 0.253 RESID 7 (L): N 122.373 122.373 122.470 -0.097 RESID 7 (L): HA 4.451 4.451 4.629 -0.178 RESID 7 (L): CA 53.208 53.208 52.563 0.645 RESID 7 (L): CB 41.141 41.141 42.064 -0.923 RESID 7 (L): H 8.382 8.382 8.080 0.302 RESID 9 (P): HA 4.330 4.330 4.300 0.030 RESID 9 (P): CA 62.985 62.985 63.498 -0.513 RESID 9 (P): CB 31.909 31.909 32.402 -0.493 RESID 10 (L): N 126.178 126.178 122.400 3.778 RESID 10 (L): HA 3.883 3.883 4.527 -0.644 RESID 10 (L): CA 53.354 53.354 51.736 1.617 RESID 10 (L): CB 43.252 43.252 43.130 0.122 RESID 10 (L): H 8.280 8.280 8.147 0.133 RESID 11 (P): HA 4.315 4.315 4.293 0.022 RESID 11 (P): CA 62.223 62.223 62.651 -0.428 RESID 11 (P): CB 32.582 32.582 32.266 0.316 RESID 12 (A): N 128.470 128.470 126.771 1.699 RESID 12 (A): HA 4.047 4.047 3.950 0.097 RESID 12 (A): CA 55.389 55.389 54.620 0.769 RESID 12 (A): CB 18.135 18.135 19.057 -0.922 RESID 12 (A): H 8.938 8.938 8.406 0.532 RESID 13 (Q): N 115.179 115.179 117.877 -2.698 RESID 13 (Q): HA 4.167 4.167 3.903 0.264 RESID 13 (Q): CA 58.534 58.534 58.503 0.031 RESID 13 (Q): CB 28.423 28.423 28.165 0.258 RESID 13 (Q): H 9.571 9.571 8.304 1.267 RESID 14 (F): N 117.183 117.183 115.547 1.636 RESID 14 (F): HA 4.989 4.989 4.618 0.371 RESID 14 (F): CA 52.458 52.458 55.931 -3.473 RESID 14 (F): CB 37.036 37.036 36.986 0.050 RESID 14 (F): H 8.094 8.094 7.110 0.984 RESID 15 (K): N 121.716 121.716 120.191 1.525 RESID 15 (K): HA 3.951 3.951 4.127 -0.176 RESID 15 (K): CA 60.431 60.431 58.946 1.485 RESID 15 (K): CB 32.349 32.349 32.712 -0.363 RESID 15 (K): H 7.479 7.479 7.648 -0.169 RESID 16 (S): N 111.152 111.152 114.776 -3.624 RESID 16 (S): HA 4.523 4.523 4.471 0.052 RESID 16 (S): CA 61.324 61.324 60.480 0.844 RESID 16 (S): CB 63.099 63.099 63.130 -0.031 RESID 16 (S): H 8.789 8.789 8.511 0.278 RESID 17 (I): N 113.283 113.283 111.083 2.200 RESID 17 (I): HA 5.912 5.912 5.038 0.874 RESID 17 (I): CA 61.155 61.155 60.729 0.426 RESID 17 (I): CB 38.214 38.214 38.175 0.039 RESID 17 (I): H 7.778 7.778 7.181 0.597 RESID 18 (Q): N 122.478 122.478 122.935 -0.457 RESID 18 (Q): HA 3.972 3.972 3.934 0.038 RESID 18 (Q): CA 59.674 59.674 59.844 -0.170 RESID 18 (Q): CB 29.468 29.468 28.765 0.703 RESID 18 (Q): H 7.972 7.972 7.820 0.152 RESID 19 (H): N 118.582 118.582 117.093 1.489 RESID 19 (H): HA 4.610 4.610 4.294 0.316 RESID 19 (H): CA 58.854 58.854 60.332 -1.478 RESID 19 (H): CB 29.788 29.788 29.406 0.382 RESID 19 (H): H 9.382 9.382 8.869 0.513 RESID 20 (H): N 123.550 123.550 119.301 4.249 RESID 20 (H): HA 4.169 4.169 4.354 -0.185 RESID 20 (H): CA 62.437 62.437 60.105 2.332 RESID 20 (H): CB 30.509 30.509 29.363 1.146 RESID 20 (H): H 8.425 8.425 7.975 0.450 RESID 21 (L): N 118.688 118.688 120.342 -1.654 RESID 21 (L): HA 4.225 4.225 3.969 0.256 RESID 21 (L): CA 57.862 57.862 58.475 -0.613 RESID 21 (L): CB 41.548 41.548 41.385 0.163 RESID 21 (L): H 8.105 8.105 7.995 0.110 RESID 22 (R): N 121.995 121.995 118.373 3.622 RESID 22 (R): HA 4.433 4.433 4.106 0.327 RESID 22 (R): CA 59.281 59.281 59.141 0.140 RESID 22 (R): CB 29.026 29.026 29.579 -0.553 RESID 22 (R): H 8.076 8.076 8.370 -0.294 RESID 23 (T): N 117.608 117.608 116.376 1.232 RESID 23 (T): HA 4.490 4.490 4.118 0.372 RESID 23 (T): CA 67.059 67.059 66.707 0.352 RESID 23 (T): CB 68.440 68.440 68.620 -0.180 RESID 23 (T): H 8.411 8.411 8.133 0.278 RESID 24 (A): N 126.197 126.197 124.349 1.848 RESID 24 (A): HA 4.074 4.074 4.028 0.046 RESID 24 (A): CA 56.594 56.594 55.201 1.393 RESID 24 (A): CB 19.221 19.221 18.168 1.053 RESID 24 (A): H 8.290 8.290 8.255 0.035 RESID 25 (Q): N 116.442 116.442 117.859 -1.417 RESID 25 (Q): HA 4.498 4.498 3.981 0.517 RESID 25 (Q): CA 58.438 58.438 59.349 -0.911 RESID 25 (Q): CB 28.774 28.774 28.517 0.257 RESID 25 (Q): H 7.836 7.836 8.324 -0.488 RESID 26 (E): N 118.281 118.281 119.927 -1.646 RESID 26 (E): HA 4.236 4.236 4.134 0.102 RESID 26 (E): CA 58.339 58.339 58.897 -0.558 RESID 26 (E): CB 30.354 30.354 29.873 0.481 RESID 26 (E): H 8.580 8.580 7.798 0.782 RESID 27 (H): N 114.812 114.812 118.676 -3.864 RESID 27 (H): HA 4.460 4.460 4.322 0.138 RESID 27 (H): CA 59.441 59.441 59.734 -0.293 RESID 27 (H): CB 29.285 29.285 29.227 0.058 RESID 27 (H): H 8.048 8.048 8.651 -0.603 RESID 28 (D): N 124.437 124.437 119.605 4.832 RESID 28 (D): HA 4.448 4.448 4.433 0.015 RESID 28 (D): CA 59.369 59.369 57.602 1.767 RESID 28 (D): CB 40.560 40.560 40.944 -0.384 RESID 28 (D): H 7.765 7.765 8.481 -0.716 RESID 29 (K): N 113.627 113.627 117.512 -3.885 RESID 29 (K): HA 4.548 4.548 4.174 0.374 RESID 29 (K): CA 56.571 56.571 58.344 -1.773 RESID 29 (K): CB 32.953 32.953 32.742 0.211 RESID 29 (K): H 8.256 8.256 7.795 0.461 RESID 30 (R): N 117.650 117.650 118.807 -1.157 RESID 30 (R): HA 4.339 4.339 4.179 0.160 RESID 30 (R): CA 58.357 58.357 58.006 0.351 RESID 30 (R): H 7.785 7.785 7.568 0.217 RESID 31 (D): N 112.102 112.102 116.065 -3.963 RESID 31 (D): HA 4.951 4.951 5.097 -0.146 RESID 31 (D): CA 52.436 52.436 52.266 0.170 RESID 31 (D): CB 40.928 40.928 43.242 -2.314 RESID 31 (D): H 8.843 8.843 8.237 0.606 RESID 32 (P): HA 4.506 4.506 4.353 0.153 RESID 32 (P): CA 64.259 64.259 65.054 -0.795 RESID 32 (P): CB 33.084 33.084 32.302 0.782 RESID 33 (V): N 117.641 117.641 119.430 -1.789 RESID 33 (V): HA 3.591 3.591 3.783 -0.192 RESID 33 (V): CA 66.731 66.731 66.636 0.095 RESID 33 (V): CB 31.200 31.200 31.108 0.092 RESID 33 (V): H 7.787 7.787 8.280 -0.493 RESID 34 (V): N 120.765 120.765 119.975 0.790 RESID 34 (V): HA 3.645 3.645 3.724 -0.079 RESID 34 (V): CA 67.229 67.229 66.446 0.783 RESID 34 (V): CB 32.648 32.648 31.352 1.296 RESID 34 (V): H 7.320 7.320 7.873 -0.553 RESID 35 (A): N 121.881 121.881 122.583 -0.702 RESID 35 (A): HA 4.005 4.005 4.055 -0.050 RESID 35 (A): CA 56.220 56.220 55.193 1.027 RESID 35 (A): CB 19.486 19.486 18.338 1.148 RESID 35 (A): H 8.194 8.194 7.777 0.417 RESID 36 (Y): N 118.346 118.346 121.451 -3.105 RESID 36 (Y): HA 3.910 3.910 4.034 -0.124 RESID 36 (Y): CA 62.396 62.396 62.225 0.171 RESID 36 (Y): CB 38.342 38.342 38.398 -0.056 RESID 36 (Y): H 8.369 8.369 8.621 -0.252 RESID 37 (Y): N 117.043 117.043 117.848 -0.805 RESID 37 (Y): HA 4.177 4.177 4.024 0.153 RESID 37 (Y): CA 64.321 64.321 61.919 2.402 RESID 37 (Y): CB 37.735 37.735 38.109 -0.374 RESID 37 (Y): H 8.279 8.279 8.024 0.255 RESID 38 (C): N 116.909 116.909 119.492 -2.583 RESID 38 (C): HA 4.485 4.485 3.902 0.583 RESID 38 (C): CA 64.576 64.576 63.334 1.242 RESID 38 (C): CB 28.156 28.156 27.216 0.940 RESID 38 (C): H 8.788 8.788 8.738 0.050 RESID 39 (R): N 117.357 117.357 119.113 -1.756 RESID 39 (R): HA 3.921 3.921 3.947 -0.026 RESID 39 (R): CA 60.531 60.531 59.532 0.999 RESID 39 (R): CB 30.641 30.641 29.806 0.835 RESID 39 (R): H 7.211 7.211 8.007 -0.796 RESID 40 (L): N 123.460 123.460 121.237 2.223 RESID 40 (L): HA 3.948 3.948 3.837 0.111 RESID 40 (L): CA 58.432 58.432 58.040 0.392 RESID 40 (L): CB 42.217 42.217 41.575 0.642 RESID 40 (L): H 8.486 8.486 7.520 0.966 RESID 41 (Y): N 118.896 118.896 119.706 -0.810 RESID 41 (Y): HA 3.858 3.858 4.198 -0.340 RESID 41 (Y): CA 61.847 61.847 61.128 0.719 RESID 41 (Y): CB 39.234 39.234 38.012 1.222 RESID 41 (Y): H 8.676 8.676 8.089 0.587 RESID 42 (A): N 123.872 123.872 121.710 2.162 RESID 42 (A): HA 3.628 3.628 3.794 -0.166 RESID 42 (A): CA 55.368 55.368 55.070 0.298 RESID 42 (A): CB 18.565 18.565 18.090 0.475 RESID 42 (A): H 8.070 8.070 7.881 0.189 RESID 43 (M): N 118.257 118.257 118.515 -0.258 RESID 43 (M): HA 3.817 3.817 3.846 -0.029 RESID 43 (M): CA 59.088 59.088 59.033 0.055 RESID 43 (M): CB 32.378 32.378 32.468 -0.090 RESID 43 (M): H 8.543 8.543 8.216 0.327 RESID 44 (Q): N 117.033 117.033 118.018 -0.985 RESID 44 (Q): HA 3.906 3.906 3.868 0.038 RESID 44 (Q): CA 59.250 59.250 58.879 0.371 RESID 44 (Q): CB 28.186 28.186 28.434 -0.248 RESID 44 (Q): H 8.484 8.484 8.167 0.317 RESID 45 (T): N 116.654 116.654 114.247 2.407 RESID 45 (T): HA 3.606 3.606 3.960 -0.354 RESID 45 (T): CA 66.719 66.719 65.540 1.179 RESID 45 (T): CB 67.811 67.811 68.423 -0.612 RESID 45 (T): H 8.073 8.073 7.560 0.513 RESID 46 (G): N 110.188 110.188 109.562 0.626 RESID 46 (G): CA 47.011 47.011 47.117 -0.106 RESID 46 (G): H 8.546 8.546 8.351 0.195 RESID 47 (M): N 118.306 118.306 118.118 0.188 RESID 47 (M): HA 3.989 3.989 4.166 -0.177 RESID 47 (M): CA 58.344 58.344 58.026 0.318 RESID 47 (M): CB 32.901 32.901 32.271 0.630 RESID 47 (M): H 8.279 8.279 7.785 0.494 RESID 48 (K): N 117.055 117.055 119.634 -2.579 RESID 48 (K): HA 4.133 4.133 4.106 0.027 RESID 48 (K): CA 58.197 58.197 58.636 -0.439 RESID 48 (K): H 7.105 7.105 7.452 -0.347 RESID 49 (I): N 121.121 121.121 117.617 3.504 RESID 49 (I): HA 3.844 3.844 4.043 -0.199 RESID 49 (I): CA 64.961 64.961 62.940 2.021 RESID 49 (I): CB 39.355 39.355 38.945 0.410 RESID 49 (I): H 7.723 7.723 8.022 -0.299 RESID 50 (D): N 116.248 116.248 119.390 -3.142 RESID 50 (D): HA 4.615 4.615 4.676 -0.061 RESID 50 (D): CA 55.584 55.584 55.308 0.276 RESID 50 (D): CB 41.211 41.211 41.373 -0.162 RESID 50 (D): H 8.311 8.311 8.331 -0.020 RESID 51 (S): N 116.148 116.148 120.829 -4.681 RESID 51 (S): HA 4.694 4.694 4.389 0.305 RESID 51 (S): CA 56.735 56.735 58.872 -2.137 RESID 51 (S): CB 64.438 64.438 63.468 0.970 RESID 51 (S): H 8.533 8.533 8.442 0.091 RESID 52 (K): N 122.414 122.414 120.568 1.846 RESID 52 (K): HA 4.563 4.563 4.047 0.516 RESID 52 (K): CA 57.200 57.200 57.479 -0.279 RESID 52 (K): CB 35.575 35.575 30.206 5.369 RESID 52 (K): H 9.064 9.064 8.890 0.174 RESID 53 (T): N 122.347 122.347 113.288 9.059 RESID 53 (T): HA 4.403 4.403 4.811 -0.408 RESID 53 (T): CA 61.945 61.945 58.058 3.887 RESID 53 (T): CB 68.434 68.434 70.470 -2.036 RESID 53 (T): H 9.516 9.516 7.749 1.767 RESID 54 (P): HA 4.178 4.178 4.293 -0.115 RESID 54 (P): CA 67.090 67.090 65.510 1.580 RESID 54 (P): CB 31.950 31.950 31.924 0.026 RESID 55 (E): N 116.800 116.800 119.231 -2.431 RESID 55 (E): HA 4.153 4.153 4.149 0.004 RESID 55 (E): CA 60.231 60.231 59.781 0.450 RESID 55 (E): CB 29.050 29.050 28.781 0.269 RESID 55 (E): H 9.503 9.503 8.021 1.482 RESID 56 (C): N 119.390 119.390 117.711 1.679 RESID 56 (C): HA 3.884 3.884 4.436 -0.552 RESID 56 (C): CA 63.432 63.432 63.352 0.080 RESID 56 (C): CB 27.203 27.203 27.110 0.093 RESID 56 (C): H 7.250 7.250 8.340 -1.090 RESID 57 (R): N 120.006 120.006 121.238 -1.232 RESID 57 (R): HA 4.005 4.005 4.018 -0.013 RESID 57 (R): CA 60.296 60.296 59.933 0.363 RESID 57 (R): CB 29.909 29.909 30.087 -0.178 RESID 57 (R): H 8.360 8.360 8.729 -0.369 RESID 58 (K): N 119.411 119.411 119.161 0.250 RESID 58 (K): HA 4.184 4.184 4.055 0.129 RESID 58 (K): CA 59.371 59.371 59.254 0.117 RESID 58 (K): H 8.514 8.514 7.867 0.647 RESID 59 (F): N 120.238 120.238 120.949 -0.711 RESID 59 (F): HA 3.867 3.867 4.196 -0.329 RESID 59 (F): CA 63.358 63.358 61.626 1.732 RESID 59 (F): CB 39.924 39.924 39.260 0.664 RESID 59 (F): H 7.830 7.830 7.826 0.004 RESID 60 (L): N 117.422 117.422 119.235 -1.813 RESID 60 (L): HA 4.110 4.110 3.843 0.267 RESID 60 (L): CA 58.092 58.092 58.018 0.074 RESID 60 (L): CB 41.629 41.629 40.506 1.123 RESID 60 (L): H 8.803 8.803 8.331 0.472 RESID 61 (S): N 114.937 114.937 114.925 0.012 RESID 61 (S): HA 4.312 4.312 4.009 0.303 RESID 61 (S): CA 62.010 62.010 61.914 0.096 RESID 61 (S): CB 62.924 62.924 63.018 -0.094 RESID 61 (S): H 8.247 8.247 7.981 0.266 RESID 62 (K): N 120.425 120.425 121.783 -1.358 RESID 62 (K): HA 4.286 4.286 3.998 0.288 RESID 62 (K): CA 57.325 57.325 58.729 -1.404 RESID 62 (K): CB 31.077 31.077 32.168 -1.091 RESID 62 (K): H 7.662 7.662 7.706 -0.044 RESID 63 (L): N 123.769 123.769 122.095 1.674 RESID 63 (L): HA 4.058 4.058 3.878 0.180 RESID 63 (L): CA 58.024 58.024 57.660 0.364 RESID 63 (L): CB 41.483 41.483 41.532 -0.049 RESID 63 (L): H 8.345 8.345 8.138 0.207 RESID 64 (M): N 121.079 121.079 118.413 2.666 RESID 64 (M): HA 4.262 4.262 4.031 0.231 RESID 64 (M): CA 58.948 58.948 59.039 -0.091 RESID 64 (M): CB 31.917 31.917 32.216 -0.299 RESID 64 (M): H 8.722 8.722 8.600 0.122 RESID 65 (D): N 119.362 119.362 120.255 -0.893 RESID 65 (D): HA 4.506 4.506 4.336 0.170 RESID 65 (D): CA 57.689 57.689 57.511 0.178 RESID 65 (D): CB 40.221 40.221 40.116 0.105 RESID 65 (D): H 7.984 7.984 8.069 -0.085 RESID 66 (Q): N 120.230 120.230 119.586 0.644 RESID 66 (Q): HA 4.207 4.207 4.033 0.174 RESID 66 (Q): CA 60.143 60.143 58.882 1.261 RESID 66 (Q): CB 28.524 28.524 28.848 -0.324 RESID 66 (Q): H 7.838 7.838 7.800 0.038 RESID 67 (L): N 120.442 120.442 120.721 -0.279 RESID 67 (L): HA 4.012 4.012 3.875 0.137 RESID 67 (L): CA 59.069 59.069 58.370 0.700 RESID 67 (L): CB 42.386 42.386 41.740 0.646 RESID 67 (L): H 8.453 8.453 7.844 0.609 RESID 68 (E): N 118.525 118.525 118.530 -0.005 RESID 68 (E): HA 4.134 4.134 3.925 0.209 RESID 68 (E): CA 59.336 59.336 59.630 -0.294 RESID 68 (E): CB 29.597 29.597 29.441 0.156 RESID 68 (E): H 8.679 8.679 7.944 0.735 RESID 69 (A): N 122.693 122.693 123.191 -0.498 RESID 69 (A): HA 4.258 4.258 4.083 0.175 RESID 69 (A): CA 55.177 55.177 55.163 0.014 RESID 69 (A): CB 18.333 18.333 18.315 0.018 RESID 69 (A): H 8.013 8.013 7.961 0.052 RESID 70 (L): N 120.569 120.569 119.889 0.680 RESID 70 (L): HA 4.146 4.146 3.990 0.156 RESID 70 (L): CA 58.103 58.103 57.931 0.172 RESID 70 (L): CB 42.883 42.883 40.931 1.952 RESID 70 (L): H 8.646 8.646 8.749 -0.103 RESID 71 (K): N 119.846 119.846 119.502 0.344 RESID 71 (K): HA 3.571 3.571 3.629 -0.058 RESID 71 (K): CA 60.476 60.476 59.934 0.542 RESID 71 (K): CB 32.353 32.353 32.239 0.115 RESID 71 (K): H 8.729 8.729 7.995 0.734 RESID 72 (K): N 117.690 117.690 119.277 -1.587 RESID 72 (K): HA 4.126 4.126 4.016 0.110 RESID 72 (K): CA 59.154 59.154 58.902 0.252 RESID 72 (K): CB 32.415 32.415 32.099 0.316 RESID 72 (K): H 7.767 7.767 7.764 0.003 RESID 73 (Q): N 119.383 119.383 118.254 1.129 RESID 73 (Q): HA 4.147 4.147 4.023 0.124 RESID 73 (Q): CA 58.372 58.372 58.419 -0.047 RESID 73 (Q): CB 29.262 29.262 28.777 0.485 RESID 73 (Q): H 7.946 7.946 7.949 -0.003 RESID 74 (L): N 118.505 118.505 115.782 2.723 RESID 74 (L): HA 4.395 4.395 4.027 0.368 RESID 74 (L): CA 55.288 55.288 56.188 -0.900 RESID 74 (L): CB 42.513 42.513 42.348 0.165 RESID 74 (L): H 8.173 8.173 7.727 0.446 RESID 75 (G): N 106.607 106.607 105.615 0.992 RESID 75 (G): CA 47.340 47.340 46.391 0.949 RESID 75 (G): H 7.533 7.533 8.272 -0.739 RESID 76 (D): N 121.814 121.814 121.972 -0.158 RESID 76 (D): HA 4.655 4.655 4.578 0.077 RESID 76 (D): CA 53.570 53.570 53.910 -0.340 RESID 76 (D): CB 39.889 39.889 42.850 -2.961 RESID 76 (D): H 8.452 8.452 7.966 0.486 RESID 77 (N): N 121.467 121.467 120.189 1.278 RESID 77 (N): HA 4.637 4.637 4.311 0.326 RESID 77 (N): CA 53.717 53.717 53.832 -0.115 RESID 77 (N): CB 40.020 40.020 38.190 1.830 RESID 77 (N): H 7.848 7.848 8.446 -0.598 RESID 78 (E): N 129.554 129.554 125.631 3.923 RESID 78 (E): HA 4.352 4.352 3.920 0.432 RESID 78 (E): CA 59.186 59.186 60.044 -0.858 RESID 78 (E): CB 29.977 29.977 29.474 0.503 RESID 78 (E): H 9.385 9.385 8.990 0.395 RESID 79 (A): N 116.820 116.820 121.326 -4.506 RESID 79 (A): HA 4.206 4.206 4.135 0.071 RESID 79 (A): CA 53.511 53.511 55.018 -1.507 RESID 79 (A): CB 19.520 19.520 18.536 0.984 RESID 79 (A): H 8.389 8.389 8.732 -0.343 RESID 80 (I): N 116.487 116.487 115.953 0.534 RESID 80 (I): HA 4.129 4.129 3.936 0.193 RESID 80 (I): CA 60.006 60.006 62.783 -2.777 RESID 80 (I): CB 36.781 36.781 37.450 -0.669 RESID 80 (I): H 7.951 7.951 8.404 -0.453 RESID 81 (T): N 110.780 110.780 112.570 -1.790 RESID 81 (T): HA 4.208 4.208 4.118 0.090 RESID 81 (T): CA 63.835 63.835 64.397 -0.562 RESID 81 (T): CB 69.113 69.113 69.055 0.059 RESID 81 (T): H 7.955 7.955 8.156 -0.201 RESID 82 (Q): N 120.791 120.791 122.758 -1.967 RESID 82 (Q): HA 4.874 4.874 4.505 0.369 RESID 82 (Q): CA 54.361 54.361 54.952 -0.591 RESID 82 (Q): CB 29.383 29.383 28.578 0.805 RESID 82 (Q): H 8.159 8.159 8.072 0.087 RESID 83 (E): N 127.358 127.358 124.814 2.544 RESID 83 (E): HA 4.176 4.176 4.276 -0.100 RESID 83 (E): CA 61.030 61.030 59.220 1.810 RESID 83 (E): CB 29.651 29.651 29.363 0.288 RESID 83 (E): H 9.282 9.282 8.339 0.943 RESID 84 (I): N 115.972 115.972 120.575 -4.603 RESID 84 (I): HA 3.920 3.920 3.824 0.096 RESID 84 (I): CA 64.273 64.273 64.399 -0.126 RESID 84 (I): CB 38.074 38.074 36.602 1.472 RESID 84 (I): H 8.577 8.577 7.922 0.655 RESID 85 (V): N 123.717 123.717 118.079 5.638 RESID 85 (V): HA 3.845 3.845 3.951 -0.106 RESID 85 (V): CA 65.540 65.540 65.663 -0.123 RESID 85 (V): CB 31.414 31.414 30.542 0.872 RESID 85 (V): H 7.145 7.145 7.581 -0.436 RESID 86 (G): N 110.749 110.749 109.131 1.618 RESID 86 (G): CA 49.517 49.517 47.595 1.922 RESID 86 (G): H 8.315 8.315 8.010 0.305 RESID 87 (C): N 121.499 121.499 121.097 0.402 RESID 87 (C): HA 2.875 2.875 3.967 -1.092 RESID 87 (C): CA 62.096 62.096 64.130 -2.034 RESID 87 (C): CB 26.140 26.140 26.964 -0.824 RESID 87 (C): H 8.177 8.177 8.252 -0.075 RESID 88 (A): N 119.962 119.962 122.362 -2.400 RESID 88 (A): HA 4.214 4.214 4.007 0.207 RESID 88 (A): CA 55.189 55.189 54.898 0.291 RESID 88 (A): CB 18.014 18.014 18.084 -0.070 RESID 88 (A): H 7.286 7.286 7.800 -0.514 RESID 89 (H): N 117.921 117.921 118.950 -1.029 RESID 89 (H): HA 4.287 4.287 4.361 -0.074 RESID 89 (H): CA 59.641 59.641 60.181 -0.540 RESID 89 (H): CB 30.410 30.410 30.009 0.401 RESID 89 (H): H 8.325 8.325 8.292 0.033 RESID 90 (L): N 121.412 121.412 119.992 1.420 RESID 90 (L): HA 4.064 4.064 3.911 0.153 RESID 90 (L): CA 57.801 57.801 58.431 -0.630 RESID 90 (L): CB 41.316 41.316 41.896 -0.580 RESID 90 (L): H 8.341 8.341 8.226 0.115 RESID 91 (E): N 119.299 119.299 119.624 -0.325 RESID 91 (E): HA 4.016 4.016 3.898 0.118 RESID 91 (E): CA 60.265 60.265 60.001 0.264 RESID 91 (E): CB 29.908 29.908 29.416 0.492 RESID 91 (E): H 9.299 9.299 8.411 0.888 RESID 92 (N): N 116.910 116.910 118.702 -1.792 RESID 92 (N): HA 4.520 4.520 4.449 0.071 RESID 92 (N): CA 56.620 56.620 56.340 0.280 RESID 92 (N): CB 38.886 38.886 38.501 0.385 RESID 92 (N): H 8.361 8.361 8.248 0.113 RESID 93 (Y): N 121.457 121.457 121.835 -0.378 RESID 93 (Y): HA 4.371 4.371 4.013 0.358 RESID 93 (Y): CA 61.016 61.016 62.228 -1.212 RESID 93 (Y): CB 39.268 39.268 38.408 0.860 RESID 93 (Y): H 7.995 7.995 8.489 -0.494 RESID 94 (A): N 120.152 120.152 121.369 -1.217 RESID 94 (A): HA 3.917 3.917 4.058 -0.141 RESID 94 (A): CA 55.296 55.296 55.197 0.099 RESID 94 (A): CB 18.309 18.309 18.284 0.025 RESID 94 (A): H 8.983 8.983 8.589 0.394 RESID 95 (L): N 117.598 117.598 119.937 -2.339 RESID 95 (L): HA 4.232 4.232 3.978 0.254 RESID 95 (L): CA 57.992 57.992 58.175 -0.183 RESID 95 (L): CB 41.461 41.461 41.907 -0.446 RESID 95 (L): H 8.309 8.309 8.302 0.007 RESID 96 (K): N 119.790 119.790 119.765 0.025 RESID 96 (K): HA 4.057 4.057 3.867 0.190 RESID 96 (K): CA 59.978 59.978 59.636 0.342 RESID 96 (K): CB 31.920 31.920 32.129 -0.209 RESID 96 (K): H 8.083 8.083 7.979 0.104 RESID 97 (M): N 119.736 119.736 119.180 0.556 RESID 97 (M): HA 4.041 4.041 4.070 -0.029 RESID 97 (M): CA 59.181 59.181 58.925 0.256 RESID 97 (M): CB 33.036 33.036 32.714 0.322 RESID 97 (M): H 7.736 7.736 7.773 -0.037 RESID 98 (F): N 119.251 119.251 120.898 -1.647 RESID 98 (F): HA 3.811 3.811 3.868 -0.057 RESID 98 (F): CA 62.271 62.271 61.597 0.674 RESID 98 (F): CB 40.160 40.160 38.931 1.229 RESID 98 (F): H 8.706 8.706 8.543 0.164 RESID 99 (L): N 118.464 118.464 118.830 -0.366 RESID 99 (L): HA 4.064 4.064 3.778 0.286 RESID 99 (L): CA 57.564 57.564 58.448 -0.884 RESID 99 (L): CB 41.710 41.710 40.657 1.053 RESID 99 (L): H 9.323 9.323 8.702 0.621 RESID 100 (Y): N 120.199 120.199 120.652 -0.453 RESID 100 (Y): HA 4.366 4.366 3.903 0.463 RESID 100 (Y): CA 60.965 60.965 62.236 -1.271 RESID 100 (Y): CB 37.390 37.390 38.075 -0.685 RESID 100 (Y): H 7.939 7.939 8.238 -0.299 RESID 101 (A): N 122.884 122.884 121.152 1.732 RESID 101 (A): HA 3.025 3.025 4.124 -1.099 RESID 101 (A): CA 55.262 55.262 54.408 0.854 RESID 101 (A): CB 15.604 15.604 18.331 -2.727 RESID 101 (A): H 7.133 7.133 8.048 -0.915 RESID 102 (D): N 117.546 117.546 118.645 -1.099 RESID 102 (D): HA 4.427 4.427 4.355 0.072 RESID 102 (D): CA 57.221 57.221 58.126 -0.904 RESID 102 (D): CB 43.840 43.840 40.375 3.465 RESID 102 (D): H 8.590 8.590 8.254 0.336 RESID 103 (N): N 116.831 116.831 118.445 -1.614 RESID 103 (N): HA 4.432 4.432 4.294 0.138 RESID 103 (N): CA 55.855 55.855 56.131 -0.276 RESID 103 (N): CB 37.953 37.953 38.160 -0.207 RESID 103 (N): H 8.722 8.722 8.353 0.369 RESID 104 (E): N 120.391 120.391 119.817 0.574 RESID 104 (E): HA 3.787 3.787 3.720 0.067 RESID 104 (E): CA 59.340 59.340 59.145 0.195 RESID 104 (E): CB 28.841 28.841 29.190 -0.349 RESID 104 (E): H 7.825 7.825 7.588 0.237 RESID 105 (D): N 119.820 119.820 119.890 -0.070 RESID 105 (D): HA 3.975 3.975 4.037 -0.062 RESID 105 (D): CA 58.262 58.262 56.971 1.291 RESID 105 (D): CB 44.029 44.029 40.838 3.191 RESID 105 (D): H 8.359 8.359 7.877 0.482 RESID 106 (R): N 115.698 115.698 119.429 -3.731 RESID 106 (R): HA 3.909 3.909 4.123 -0.214 RESID 106 (R): CA 59.888 59.888 58.231 1.657 RESID 106 (R): H 8.700 8.700 7.798 0.902 RESID 107 (A): N 120.089 120.089 120.126 -0.037 RESID 107 (A): HA 4.379 4.379 4.131 0.248 RESID 107 (A): CA 51.704 51.704 52.574 -0.870 RESID 107 (A): CB 19.049 19.049 18.672 0.377 RESID 107 (A): H 7.473 7.473 7.894 -0.421 RESID 108 (G): N 109.182 109.182 105.232 3.950 RESID 108 (G): CA 45.983 45.983 44.711 1.272 RESID 108 (G): H 8.092 8.092 7.399 0.693 RESID 109 (R): N 121.494 121.494 120.263 1.231 RESID 109 (R): HA 4.215 4.215 4.370 -0.155 RESID 109 (R): CA 55.649 55.649 54.285 1.365 RESID 109 (R): H 7.798 7.798 7.613 0.185 RESID 110 (F): N 119.600 119.600 121.899 -2.299 RESID 110 (F): HA 5.102 5.102 4.635 0.467 RESID 110 (F): CA 55.322 55.322 56.779 -1.458 RESID 110 (F): CB 40.163 40.163 40.780 -0.617 RESID 110 (F): H 7.636 7.636 8.293 -0.657 RESID 111 (H): N 117.261 117.261 118.753 -1.492 RESID 111 (H): HA 4.850 4.850 4.806 0.044 RESID 111 (H): CA 54.588 54.588 54.897 -0.309 RESID 111 (H): CB 32.221 32.221 33.724 -1.503 RESID 111 (H): H 7.089 7.089 7.834 -0.745 RESID 113 (N): HA 4.759 4.759 4.533 0.226 RESID 113 (N): CA 56.625 56.625 56.002 0.623 RESID 113 (N): CB 36.920 36.920 37.773 -0.853 RESID 114 (M): N 120.286 120.286 120.836 -0.550 RESID 114 (M): HA 4.556 4.556 4.309 0.247 RESID 114 (M): CA 57.832 57.832 58.367 -0.535 RESID 114 (M): H 8.521 8.521 7.951 0.570 RESID 115 (I): N 125.816 125.816 118.748 7.068 RESID 115 (I): HA 3.791 3.791 3.620 0.171 RESID 115 (I): CA 67.341 67.341 65.513 1.828 RESID 115 (I): CB 39.069 39.069 37.333 1.736 RESID 115 (I): H 7.778 7.778 7.921 -0.143 RESID 116 (K): N 117.474 117.474 120.465 -2.991 RESID 116 (K): HA 3.734 3.734 3.983 -0.249 RESID 116 (K): CA 60.400 60.400 59.999 0.401 RESID 116 (K): CB 31.856 31.856 32.258 -0.402 RESID 116 (K): H 8.663 8.663 7.860 0.803 RESID 117 (S): N 115.669 115.669 115.707 -0.038 RESID 117 (S): H 7.715 7.715 8.170 -0.455 RESID 118 (F): N 121.886 121.886 121.508 0.378 RESID 118 (F): HA 4.514 4.514 4.257 0.257 RESID 118 (F): CA 62.879 62.879 62.469 0.410 RESID 118 (F): CB 39.266 39.266 38.915 0.351 RESID 118 (F): H 8.230 8.230 8.091 0.139 RESID 119 (Y): N 118.504 118.504 120.419 -1.915 RESID 119 (Y): HA 3.946 3.946 4.079 -0.133 RESID 119 (Y): CA 62.191 62.191 62.445 -0.254 RESID 119 (Y): CB 39.192 39.192 38.599 0.593 RESID 119 (Y): H 8.610 8.610 8.473 0.137 RESID 120 (T): N 118.790 118.790 116.942 1.848 RESID 120 (T): HA 3.829 3.829 3.860 -0.031 RESID 120 (T): CA 67.019 67.019 67.319 -0.300 RESID 120 (T): CB 68.307 68.307 68.774 -0.467 RESID 120 (T): H 9.603 9.603 8.626 0.977 RESID 121 (A): N 124.820 124.820 124.042 0.778 RESID 121 (A): HA 4.146 4.146 3.982 0.164 RESID 121 (A): CA 56.706 56.706 55.316 1.389 RESID 121 (A): CB 17.446 17.446 18.161 -0.715 RESID 121 (A): H 8.765 8.765 8.259 0.506 RESID 122 (S): N 112.303 112.303 114.600 -2.297 RESID 122 (S): HA 4.042 4.042 4.078 -0.036 RESID 122 (S): CA 62.995 62.995 61.790 1.205 RESID 122 (S): CB 62.844 62.844 62.810 0.034 RESID 122 (S): H 7.889 7.889 7.656 0.233 RESID 123 (L): N 122.323 122.323 123.255 -0.932 RESID 123 (L): HA 4.273 4.273 3.853 0.420 RESID 123 (L): CA 57.150 57.150 57.457 -0.307 RESID 123 (L): CB 41.471 41.471 41.456 0.015 RESID 123 (L): H 7.263 7.263 7.316 -0.053 RESID 124 (L): N 117.951 117.951 119.477 -1.526 RESID 124 (L): HA 4.060 4.060 3.861 0.199 RESID 124 (L): CA 57.401 57.401 57.953 -0.552 RESID 124 (L): CB 42.545 42.545 41.635 0.910 RESID 124 (L): H 8.538 8.538 7.800 0.738 RESID 125 (I): N 119.017 119.017 119.973 -0.956 RESID 125 (I): HA 3.801 3.801 3.511 0.290 RESID 125 (I): CA 65.698 65.698 65.633 0.065 RESID 125 (I): CB 37.270 37.270 37.521 -0.251 RESID 125 (I): H 8.046 8.046 7.759 0.287 RESID 126 (D): N 118.234 118.234 120.283 -2.049 RESID 126 (D): HA 4.251 4.251 4.433 -0.182 RESID 126 (D): CA 58.091 58.091 57.968 0.123 RESID 126 (D): CB 39.578 39.578 40.392 -0.814 RESID 126 (D): H 7.587 7.587 7.784 -0.197 RESID 127 (V): N 120.428 120.428 119.028 1.400 RESID 127 (V): HA 3.079 3.079 3.756 -0.677 RESID 127 (V): CA 65.777 65.777 66.141 -0.364 RESID 127 (V): CB 30.642 30.642 31.654 -1.012 RESID 127 (V): H 7.492 7.492 7.438 0.054 RESID 128 (I): N 119.350 119.350 119.797 -0.447 RESID 128 (I): HA 3.975 3.975 3.846 0.129 RESID 128 (I): CA 64.531 64.531 64.945 -0.414 RESID 128 (I): CB 38.151 38.151 37.835 0.316 RESID 128 (I): H 7.749 7.749 7.606 0.143 RESID 129 (T): N 113.979 113.979 114.962 -0.983 RESID 129 (T): HA 4.818 4.818 3.936 0.882 RESID 129 (T): CA 65.023 65.023 66.274 -1.251 RESID 129 (T): CB 70.083 70.083 68.665 1.418 RESID 129 (T): H 7.994 7.994 8.245 -0.251 RESID 130 (V): N 119.435 119.435 118.266 1.169 RESID 130 (V): HA 4.139 4.139 3.717 0.422 RESID 130 (V): CA 64.513 64.513 64.469 0.044 RESID 130 (V): CB 31.649 31.649 30.308 1.341 RESID 130 (V): H 8.536 8.536 7.572 0.964 RESID 131 (F): N 117.565 117.565 120.112 -2.547 RESID 131 (F): HA 4.675 4.675 4.483 0.192 RESID 131 (F): CA 58.131 58.131 58.505 -0.374 RESID 131 (F): CB 39.403 39.403 37.854 1.549 RESID 131 (F): H 7.821 7.821 8.310 -0.489 RESID 132 (G): N 107.218 107.218 109.725 -2.507 RESID 132 (G): CA 44.233 44.233 45.378 -1.145 RESID 132 (G): H 7.576 7.576 8.067 -0.491 RESID 133 (E): N 119.474 119.474 121.152 -1.678 RESID 133 (E): HA 4.199 4.199 4.737 -0.538 RESID 133 (E): CA 56.813 56.813 55.683 1.130 RESID 133 (E): CB 30.297 30.297 32.618 -2.321 RESID 133 (E): H 8.361 8.361 8.025 0.336 RESID 134 (L): N 122.290 122.290 118.268 4.022 RESID 134 (L): HA 4.444 4.444 4.905 -0.461 RESID 134 (L): CA 54.495 54.495 53.337 1.157 RESID 134 (L): CB 43.785 43.785 42.836 0.949 RESID 134 (L): H 8.526 8.526 8.192 0.334 RESID 135 (T): N 112.393 112.393 113.796 -1.403 RESID 135 (T): HA 4.347 4.347 4.509 -0.162 RESID 135 (T): CA 60.862 60.862 60.659 0.203 RESID 135 (T): CB 70.829 70.829 69.932 0.897 RESID 135 (T): H 8.346 8.346 8.177 0.169 RESID 136 (D): N 121.170 121.170 124.724 -3.554 RESID 136 (D): HA 4.295 4.295 4.334 -0.039 RESID 136 (D): CA 57.765 57.765 56.870 0.895 RESID 136 (D): CB 40.635 40.635 40.601 0.034 RESID 136 (D): H 8.885 8.885 8.783 0.102 RESID 137 (E): N 118.293 118.293 119.976 -1.683 RESID 137 (E): HA 3.700 3.700 3.775 -0.075 RESID 137 (E): CA 59.591 59.591 59.296 0.295 RESID 137 (E): CB 29.498 29.498 29.495 0.003 RESID 137 (E): H 8.387 8.387 7.682 0.705 RESID 138 (N): N 117.938 117.938 117.355 0.583 RESID 138 (N): HA 4.401 4.401 4.492 -0.091 RESID 138 (N): CA 56.040 56.040 56.058 -0.018 RESID 138 (N): CB 38.843 38.843 38.482 0.361 RESID 138 (N): H 7.610 7.610 7.629 -0.019 RESID 139 (V): N 121.432 121.432 118.107 3.325 RESID 139 (V): HA 3.475 3.475 3.618 -0.143 RESID 139 (V): CA 67.405 67.405 66.019 1.386 RESID 139 (V): CB 31.989 31.989 30.988 1.000 RESID 139 (V): H 8.306 8.306 7.452 0.854 RESID 140 (K): N 120.257 120.257 120.287 -0.030 RESID 140 (K): HA 4.114 4.114 3.845 0.269 RESID 140 (K): CA 59.645 59.645 59.791 -0.146 RESID 140 (K): CB 32.378 32.378 32.124 0.254 RESID 140 (K): H 8.025 8.025 7.989 0.036 RESID 141 (H): N 118.489 118.489 117.589 0.900 RESID 141 (H): HA 3.960 3.960 4.240 -0.280 RESID 141 (H): CA 57.357 57.357 58.960 -1.603 RESID 141 (H): CB 28.293 28.293 29.648 -1.355 RESID 141 (H): H 8.499 8.499 7.497 1.002 RESID 142 (R): N 119.907 119.907 120.560 -0.653 RESID 142 (R): HA 3.787 3.787 3.890 -0.103 RESID 142 (R): CA 60.931 60.931 60.132 0.799 RESID 142 (R): H 8.600 8.600 8.291 0.309 RESID 143 (K): N 118.992 118.992 119.546 -0.554 RESID 143 (K): HA 4.120 4.120 4.049 0.071 RESID 143 (K): CA 60.124 60.124 59.736 0.388 RESID 143 (K): CB 32.992 32.992 32.443 0.549 RESID 143 (K): H 8.052 8.052 7.748 0.304 RESID 144 (Y): N 119.935 119.935 120.127 -0.192 RESID 144 (Y): HA 4.372 4.372 4.484 -0.112 RESID 144 (Y): CA 62.918 62.918 61.496 1.422 RESID 144 (Y): CB 40.011 40.011 38.755 1.256 RESID 144 (Y): H 8.228 8.228 8.063 0.165 RESID 145 (A): N 119.446 119.446 123.040 -3.594 RESID 145 (A): HA 4.005 4.005 4.448 -0.443 RESID 145 (A): CA 55.301 55.301 55.808 -0.507 RESID 145 (A): CB 18.967 18.967 18.654 0.313 RESID 145 (A): H 9.025 9.025 8.819 0.206 RESID 146 (R): N 116.463 116.463 117.375 -0.912 RESID 146 (R): HA 3.940 3.940 4.114 -0.174 RESID 146 (R): CA 60.209 60.209 59.118 1.091 RESID 146 (R): H 8.275 8.275 8.242 0.033 RESID 147 (W): N 118.073 118.073 123.834 -5.761 RESID 147 (W): HA 4.303 4.303 4.373 -0.070 RESID 147 (W): CA 60.292 60.292 60.206 0.086 RESID 147 (W): CB 27.199 27.199 29.078 -1.879 RESID 147 (W): H 8.063 8.063 8.262 -0.199 RESID 148 (K): N 115.909 115.909 118.727 -2.818 RESID 148 (K): HA 2.796 2.796 3.212 -0.416 RESID 148 (K): CA 57.680 57.680 59.242 -1.562 RESID 148 (K): CB 31.530 31.530 31.672 -0.142 RESID 148 (K): H 8.656 8.656 7.986 0.670 RESID 149 (A): N 116.937 116.937 120.929 -3.992 RESID 149 (A): HA 3.983 3.983 3.825 0.158 RESID 149 (A): CA 56.341 56.341 55.467 0.874 RESID 149 (A): CB 18.005 18.005 18.305 -0.300 RESID 149 (A): H 8.249 8.249 7.616 0.633 RESID 150 (T): N 132.715 132.715 113.336 19.379 RESID 150 (T): HA 4.049 4.049 4.014 0.035 RESID 150 (T): CA 64.171 64.171 65.801 -1.630 RESID 150 (T): CB 69.087 69.087 69.333 -0.246 RESID 150 (T): H 6.857 6.857 7.768 -0.911 RESID 151 (Y): N 125.564 125.564 123.493 2.071 RESID 151 (Y): HA 4.454 4.454 3.961 0.493 RESID 151 (Y): CA 60.267 60.267 62.241 -1.974 RESID 151 (Y): CB 39.284 39.284 38.004 1.280 RESID 151 (Y): H 9.172 9.172 7.991 1.181 RESID 152 (I): N 119.499 119.499 118.038 1.461 RESID 152 (I): HA 2.827 2.827 3.292 -0.465 RESID 152 (I): CA 65.997 65.997 65.776 0.221 RESID 152 (I): CB 38.320 38.320 37.684 0.636 RESID 152 (I): H 8.915 8.915 8.204 0.711 RESID 153 (H): N 116.427 116.427 119.676 -3.249 RESID 153 (H): HA 4.148 4.148 4.115 0.033 RESID 153 (H): CA 60.549 60.549 60.229 0.320 RESID 153 (H): CB 31.190 31.190 30.016 1.174 RESID 153 (H): H 7.353 7.353 7.776 -0.423 RESID 154 (N): N 116.766 116.766 118.089 -1.323 RESID 154 (N): HA 4.235 4.235 4.323 -0.088 RESID 154 (N): CA 56.720 56.720 56.662 0.058 RESID 154 (N): CB 38.453 38.453 38.141 0.312 RESID 154 (N): H 8.394 8.394 8.824 -0.430 RESID 155 (C): N 118.022 118.022 118.521 -0.499 RESID 155 (C): HA 4.012 4.012 3.977 0.035 RESID 155 (C): CA 64.466 64.466 63.221 1.245 RESID 155 (C): CB 26.407 26.407 26.208 0.199 RESID 155 (C): H 8.068 8.068 7.622 0.446 RESID 156 (L): N 118.447 118.447 122.617 -4.170 RESID 156 (L): HA 4.057 4.057 3.787 0.270 RESID 156 (L): CA 58.199 58.199 57.983 0.216 RESID 156 (L): CB 40.317 40.317 41.819 -1.502 RESID 156 (L): H 8.205 8.205 7.699 0.506 RESID 157 (K): N 120.224 120.224 116.709 3.515 RESID 157 (K): HA 4.003 4.003 3.842 0.161 RESID 157 (K): CA 59.039 59.039 58.702 0.338 RESID 157 (K): CB 32.127 32.127 32.015 0.112 RESID 157 (K): H 7.997 7.997 7.558 0.439 RESID 158 (N): N 115.229 115.229 116.610 -1.381 RESID 158 (N): HA 4.850 4.850 4.490 0.360 RESID 158 (N): CA 53.186 53.186 53.720 -0.534 RESID 158 (N): CB 39.793 39.793 39.404 0.389 RESID 158 (N): H 7.493 7.493 7.673 -0.180 RESID 159 (G): N 108.932 108.932 108.316 0.616 RESID 159 (G): CA 46.628 46.628 45.100 1.528 RESID 159 (G): H 7.840 7.840 7.818 0.022 RESID 160 (E): N 119.993 119.993 120.241 -0.248 RESID 160 (E): HA 4.546 4.546 4.572 -0.026 RESID 160 (E): CA 54.309 54.309 54.431 -0.122 RESID 160 (E): CB 32.188 32.188 32.382 -0.194 RESID 160 (E): H 8.294 8.294 7.988 0.306 RESID 161 (T): N 121.060 121.060 120.333 0.727 RESID 161 (T): HA 4.454 4.454 4.237 0.217 RESID 161 (T): CA 60.267 60.267 61.300 -1.034 RESID 161 (T): CB 69.918 69.918 68.486 1.432 RESID 161 (T): H 8.845 8.845 8.170 0.675 N HA C CA CB H RESID 3 (A): 0.571 0.034 ----- 0.473 -0.095 0.152 RESID 4 (L): -1.232 -0.081 ----- -0.397 -0.026 -0.284 RESID 5 (A): 3.995 0.020 ----- -0.730 -0.338 0.537 RESID 6 (P): ----- -0.077 ----- -0.152 0.253 ----- RESID 7 (L): -0.097 -0.178 ----- 0.645 -0.923 0.302 RESID 9 (P): ----- 0.030 ----- -0.513 -0.493 ----- RESID 10 (L): 3.778 -0.644 ----- 1.617 0.122 0.133 RESID 11 (P): ----- 0.022 ----- -0.428 0.316 ----- RESID 12 (A): 1.699 0.097 ----- 0.769 -0.922 0.532 RESID 13 (Q): -2.698 0.264 ----- 0.031 0.258 1.267 RESID 14 (F): 1.636 0.371 ----- -3.473 0.050 0.984 RESID 15 (K): 1.525 -0.176 ----- 1.485 -0.363 -0.169 RESID 16 (S): -3.624 0.052 ----- 0.844 -0.031 0.278 RESID 17 (I): 2.200 0.874 ----- 0.426 0.039 0.597 RESID 18 (Q): -0.457 0.038 ----- -0.170 0.703 0.152 RESID 19 (H): 1.489 0.316 ----- -1.478 0.382 0.513 RESID 20 (H): 4.249 -0.185 ----- 2.332 1.146 0.450 RESID 21 (L): -1.654 0.256 ----- -0.613 0.163 0.110 RESID 22 (R): 3.622 0.327 ----- 0.140 -0.553 -0.294 RESID 23 (T): 1.232 0.372 ----- 0.352 -0.180 0.278 RESID 24 (A): 1.848 0.046 ----- 1.393 1.053 0.035 RESID 25 (Q): -1.417 0.517 ----- -0.911 0.257 -0.488 RESID 26 (E): -1.646 0.102 ----- -0.558 0.481 0.782 RESID 27 (H): -3.864 0.138 ----- -0.293 0.058 -0.603 RESID 28 (D): 4.832 0.015 ----- 1.767 -0.384 -0.716 RESID 29 (K): -3.885 0.374 ----- -1.773 0.211 0.461 RESID 30 (R): -1.157 0.160 ----- 0.351 ----- 0.217 RESID 31 (D): -3.963 -0.146 ----- 0.170 -2.314 0.606 RESID 32 (P): ----- 0.153 ----- -0.795 0.782 ----- RESID 33 (V): -1.789 -0.192 ----- 0.095 0.092 -0.493 RESID 34 (V): 0.790 -0.079 ----- 0.783 1.296 -0.553 RESID 35 (A): -0.702 -0.050 ----- 1.027 1.148 0.417 RESID 36 (Y): -3.105 -0.124 ----- 0.171 -0.056 -0.252 RESID 37 (Y): -0.805 0.153 ----- 2.402 -0.374 0.255 RESID 38 (C): -2.583 0.583 ----- 1.242 0.940 0.050 RESID 39 (R): -1.756 -0.026 ----- 0.999 0.835 -0.796 RESID 40 (L): 2.223 0.111 ----- 0.392 0.642 0.966 RESID 41 (Y): -0.810 -0.340 ----- 0.719 1.222 0.587 RESID 42 (A): 2.162 -0.166 ----- 0.298 0.475 0.189 RESID 43 (M): -0.258 -0.029 ----- 0.055 -0.090 0.327 RESID 44 (Q): -0.985 0.038 ----- 0.371 -0.248 0.317 RESID 45 (T): 2.407 -0.354 ----- 1.179 -0.612 0.513 RESID 46 (G): 0.626 ----- ----- -0.106 ----- 0.195 RESID 47 (M): 0.188 -0.177 ----- 0.318 0.630 0.494 RESID 48 (K): -2.579 0.027 ----- -0.439 ----- -0.347 RESID 49 (I): 3.504 -0.199 ----- 2.021 0.410 -0.299 RESID 50 (D): -3.142 -0.061 ----- 0.276 -0.162 -0.020 RESID 51 (S): -4.681 0.305 ----- -2.137 0.970 0.091 RESID 52 (K): 1.846 0.516 ----- -0.279 5.369 0.174 RESID 53 (T): 9.059 -0.408 ----- 3.887 -2.036 1.767 RESID 54 (P): ----- -0.115 ----- 1.580 0.026 ----- RESID 55 (E): -2.431 0.004 ----- 0.450 0.269 1.482 RESID 56 (C): 1.679 -0.552 ----- 0.080 0.093 -1.090 RESID 57 (R): -1.232 -0.013 ----- 0.363 -0.178 -0.369 RESID 58 (K): 0.250 0.129 ----- 0.117 ----- 0.647 RESID 59 (F): -0.711 -0.329 ----- 1.732 0.664 0.004 RESID 60 (L): -1.813 0.267 ----- 0.074 1.123 0.472 RESID 61 (S): 0.012 0.303 ----- 0.096 -0.094 0.266 RESID 62 (K): -1.358 0.288 ----- -1.404 -1.091 -0.044 RESID 63 (L): 1.674 0.180 ----- 0.364 -0.049 0.207 RESID 64 (M): 2.666 0.231 ----- -0.091 -0.299 0.122 RESID 65 (D): -0.893 0.170 ----- 0.178 0.105 -0.085 RESID 66 (Q): 0.644 0.174 ----- 1.261 -0.324 0.038 RESID 67 (L): -0.279 0.137 ----- 0.700 0.646 0.609 RESID 68 (E): -0.005 0.209 ----- -0.294 0.156 0.735 RESID 69 (A): -0.498 0.175 ----- 0.014 0.018 0.052 RESID 70 (L): 0.680 0.156 ----- 0.172 1.952 -0.103 RESID 71 (K): 0.344 -0.058 ----- 0.542 0.115 0.734 RESID 72 (K): -1.587 0.110 ----- 0.252 0.316 0.003 RESID 73 (Q): 1.129 0.124 ----- -0.047 0.485 -0.003 RESID 74 (L): 2.723 0.368 ----- -0.900 0.165 0.446 RESID 75 (G): 0.992 ----- ----- 0.949 ----- -0.739 RESID 76 (D): -0.158 0.077 ----- -0.340 -2.961 0.486 RESID 77 (N): 1.278 0.326 ----- -0.115 1.830 -0.598 RESID 78 (E): 3.923 0.432 ----- -0.858 0.503 0.395 RESID 79 (A): -4.506 0.071 ----- -1.507 0.984 -0.343 RESID 80 (I): 0.534 0.193 ----- -2.777 -0.669 -0.453 RESID 81 (T): -1.790 0.090 ----- -0.562 0.059 -0.201 RESID 82 (Q): -1.967 0.369 ----- -0.591 0.805 0.087 RESID 83 (E): 2.544 -0.100 ----- 1.810 0.288 0.943 RESID 84 (I): -4.603 0.096 ----- -0.126 1.472 0.655 RESID 85 (V): 5.638 -0.106 ----- -0.123 0.872 -0.436 RESID 86 (G): 1.618 ----- ----- 1.922 ----- 0.305 RESID 87 (C): 0.402 -1.092 ----- -2.034 -0.824 -0.075 RESID 88 (A): -2.400 0.207 ----- 0.291 -0.070 -0.514 RESID 89 (H): -1.029 -0.074 ----- -0.540 0.401 0.033 RESID 90 (L): 1.420 0.153 ----- -0.630 -0.580 0.115 RESID 91 (E): -0.325 0.118 ----- 0.264 0.492 0.888 RESID 92 (N): -1.792 0.071 ----- 0.280 0.385 0.113 RESID 93 (Y): -0.378 0.358 ----- -1.212 0.860 -0.494 RESID 94 (A): -1.217 -0.141 ----- 0.099 0.025 0.394 RESID 95 (L): -2.339 0.254 ----- -0.183 -0.446 0.007 RESID 96 (K): 0.025 0.190 ----- 0.342 -0.209 0.104 RESID 97 (M): 0.556 -0.029 ----- 0.256 0.322 -0.037 RESID 98 (F): -1.647 -0.057 ----- 0.674 1.229 0.164 RESID 99 (L): -0.366 0.286 ----- -0.884 1.053 0.621 RESID 100 (Y): -0.453 0.463 ----- -1.271 -0.685 -0.299 RESID 101 (A): 1.732 -1.099 ----- 0.854 -2.727 -0.915 RESID 102 (D): -1.099 0.072 ----- -0.904 3.465 0.336 RESID 103 (N): -1.614 0.138 ----- -0.276 -0.207 0.369 RESID 104 (E): 0.574 0.067 ----- 0.195 -0.349 0.237 RESID 105 (D): -0.070 -0.062 ----- 1.291 3.191 0.482 RESID 106 (R): -3.731 -0.214 ----- 1.657 ----- 0.902 RESID 107 (A): -0.037 0.248 ----- -0.870 0.377 -0.421 RESID 108 (G): 3.950 ----- ----- 1.272 ----- 0.693 RESID 109 (R): 1.231 -0.155 ----- 1.365 ----- 0.185 RESID 110 (F): -2.299 0.467 ----- -1.458 -0.617 -0.657 RESID 111 (H): -1.492 0.044 ----- -0.309 -1.503 -0.745 RESID 113 (N): ----- 0.226 ----- 0.623 -0.853 ----- RESID 114 (M): -0.550 0.247 ----- -0.535 ----- 0.570 RESID 115 (I): 7.068 0.171 ----- 1.828 1.736 -0.143 RESID 116 (K): -2.991 -0.249 ----- 0.401 -0.402 0.803 RESID 117 (S): -0.038 ----- ----- ----- ----- -0.455 RESID 118 (F): 0.378 0.257 ----- 0.410 0.351 0.139 RESID 119 (Y): -1.915 -0.133 ----- -0.254 0.593 0.137 RESID 120 (T): 1.848 -0.031 ----- -0.300 -0.467 0.977 RESID 121 (A): 0.778 0.164 ----- 1.389 -0.715 0.506 RESID 122 (S): -2.297 -0.036 ----- 1.205 0.034 0.233 RESID 123 (L): -0.932 0.420 ----- -0.307 0.015 -0.053 RESID 124 (L): -1.526 0.199 ----- -0.552 0.910 0.738 RESID 125 (I): -0.956 0.290 ----- 0.065 -0.251 0.287 RESID 126 (D): -2.049 -0.182 ----- 0.123 -0.814 -0.197 RESID 127 (V): 1.400 -0.677 ----- -0.364 -1.012 0.054 RESID 128 (I): -0.447 0.129 ----- -0.414 0.316 0.143 RESID 129 (T): -0.983 0.882 ----- -1.251 1.418 -0.251 RESID 130 (V): 1.169 0.422 ----- 0.044 1.341 0.964 RESID 131 (F): -2.547 0.192 ----- -0.374 1.549 -0.489 RESID 132 (G): -2.507 ----- ----- -1.145 ----- -0.491 RESID 133 (E): -1.678 -0.538 ----- 1.130 -2.321 0.336 RESID 134 (L): 4.022 -0.461 ----- 1.157 0.949 0.334 RESID 135 (T): -1.403 -0.162 ----- 0.203 0.897 0.169 RESID 136 (D): -3.554 -0.039 ----- 0.895 0.034 0.102 RESID 137 (E): -1.683 -0.075 ----- 0.295 0.003 0.705 RESID 138 (N): 0.583 -0.091 ----- -0.018 0.361 -0.019 RESID 139 (V): 3.325 -0.143 ----- 1.386 1.000 0.854 RESID 140 (K): -0.030 0.269 ----- -0.146 0.254 0.036 RESID 141 (H): 0.900 -0.280 ----- -1.603 -1.355 1.002 RESID 142 (R): -0.653 -0.103 ----- 0.799 ----- 0.309 RESID 143 (K): -0.554 0.071 ----- 0.388 0.549 0.304 RESID 144 (Y): -0.192 -0.112 ----- 1.422 1.256 0.165 RESID 145 (A): -3.594 -0.443 ----- -0.507 0.313 0.206 RESID 146 (R): -0.912 -0.174 ----- 1.091 ----- 0.033 RESID 147 (W): -5.761 -0.070 ----- 0.086 -1.879 -0.199 RESID 148 (K): -2.818 -0.416 ----- -1.562 -0.142 0.670 RESID 149 (A): -3.992 0.158 ----- 0.874 -0.300 0.633 RESID 150 (T): 19.379 0.035 ----- -1.630 -0.246 -0.911 RESID 151 (Y): 2.071 0.493 ----- -1.974 1.280 1.181 RESID 152 (I): 1.461 -0.465 ----- 0.221 0.636 0.711 RESID 153 (H): -3.249 0.033 ----- 0.320 1.174 -0.423 RESID 154 (N): -1.323 -0.088 ----- 0.058 0.312 -0.430 RESID 155 (C): -0.499 0.035 ----- 1.245 0.199 0.446 RESID 156 (L): -4.170 0.270 ----- 0.216 -1.502 0.506 RESID 157 (K): 3.515 0.161 ----- 0.338 0.112 0.439 RESID 158 (N): -1.381 0.360 ----- -0.534 0.389 -0.180 RESID 159 (G): 0.616 ----- ----- 1.528 ----- 0.022 RESID 160 (E): -0.248 -0.026 ----- -0.122 -0.194 0.306 RESID 161 (T): 0.727 0.217 ----- -1.034 1.432 0.675 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 152 Average Difference: 0.047 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 163 Average Difference: -0.054 +/- 0.302 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: 1.033 ppm Count: 157 Average Difference: -0.131 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 143 Average Difference: -0.191 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 152 Average Difference: -0.180 +/- 0.496 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 123.604 2.742 RESID 2 (A): HA 4.333 4.333 4.517 -0.184 RESID 2 (A): CA 52.369 52.369 51.827 0.542 RESID 2 (A): CB 19.211 19.211 20.500 -1.288 RESID 2 (A): H 8.496 8.496 7.885 0.611 RESID 3 (A): N 123.719 123.719 124.185 -0.466 RESID 3 (A): HA 4.358 4.358 4.579 -0.221 RESID 3 (A): CA 52.242 52.242 51.628 0.614 RESID 3 (A): CB 19.113 19.113 19.921 -0.808 RESID 3 (A): H 8.331 8.331 8.160 0.171 RESID 4 (L): N 121.877 121.877 122.432 -0.555 RESID 4 (L): HA 4.422 4.422 4.469 -0.047 RESID 4 (L): CA 54.163 54.163 54.149 0.014 RESID 4 (L): CB 42.639 42.639 42.937 -0.298 RESID 4 (L): H 8.202 8.202 8.664 -0.462 RESID 5 (A): N 128.382 128.382 123.568 4.814 RESID 5 (A): HA 4.584 4.584 4.423 0.161 RESID 5 (A): CA 50.456 50.456 50.598 -0.142 RESID 5 (A): CB 18.009 18.009 18.539 -0.530 RESID 5 (A): H 8.715 8.715 8.051 0.664 RESID 6 (P): HA 4.406 4.406 4.477 -0.071 RESID 6 (P): CA 62.812 62.812 62.879 -0.067 RESID 6 (P): CB 32.353 32.353 32.337 0.015 RESID 7 (L): N 122.373 122.373 122.734 -0.361 RESID 7 (L): HA 4.451 4.451 4.664 -0.213 RESID 7 (L): CA 53.208 53.208 52.513 0.695 RESID 7 (L): CB 41.141 41.141 42.346 -1.205 RESID 7 (L): H 8.382 8.382 8.137 0.245 RESID 9 (P): HA 4.330 4.330 4.413 -0.083 RESID 9 (P): CA 62.985 62.985 63.672 -0.687 RESID 9 (P): CB 31.909 31.909 31.857 0.052 RESID 10 (L): N 126.178 126.178 122.642 3.536 RESID 10 (L): HA 3.883 3.883 4.737 -0.854 RESID 10 (L): CA 53.354 53.354 51.633 1.721 RESID 10 (L): CB 43.252 43.252 41.293 1.959 RESID 10 (L): H 8.280 8.280 7.714 0.566 RESID 11 (P): HA 4.315 4.315 4.174 0.141 RESID 11 (P): CA 62.223 62.223 62.676 -0.453 RESID 11 (P): CB 32.582 32.582 32.049 0.533 RESID 12 (A): N 128.470 128.470 125.356 3.114 RESID 12 (A): HA 4.047 4.047 3.958 0.089 RESID 12 (A): CA 55.389 55.389 54.584 0.805 RESID 12 (A): CB 18.135 18.135 18.897 -0.762 RESID 12 (A): H 8.938 8.938 8.493 0.445 RESID 13 (Q): N 115.179 115.179 117.862 -2.683 RESID 13 (Q): HA 4.167 4.167 4.001 0.166 RESID 13 (Q): CA 58.534 58.534 58.206 0.328 RESID 13 (Q): CB 28.423 28.423 28.315 0.108 RESID 13 (Q): H 9.571 9.571 8.022 1.549 RESID 14 (F): N 117.183 117.183 116.095 1.088 RESID 14 (F): HA 4.989 4.989 4.681 0.308 RESID 14 (F): CA 52.458 52.458 54.753 -2.295 RESID 14 (F): CB 37.036 37.036 37.415 -0.379 RESID 14 (F): H 8.094 8.094 7.908 0.186 RESID 15 (K): N 121.716 121.716 120.700 1.016 RESID 15 (K): HA 3.951 3.951 4.163 -0.212 RESID 15 (K): CA 60.431 60.431 59.314 1.117 RESID 15 (K): CB 32.349 32.349 31.797 0.552 RESID 15 (K): H 7.479 7.479 7.655 -0.176 RESID 16 (S): N 111.152 111.152 115.280 -4.128 RESID 16 (S): HA 4.523 4.523 4.073 0.450 RESID 16 (S): CA 61.324 61.324 61.080 0.245 RESID 16 (S): CB 63.099 63.099 63.051 0.048 RESID 16 (S): H 8.789 8.789 8.153 0.636 RESID 17 (I): N 113.283 113.283 116.382 -3.099 RESID 17 (I): HA 5.912 5.912 4.185 1.727 RESID 17 (I): CA 61.155 61.155 62.768 -1.613 RESID 17 (I): CB 38.214 38.214 37.060 1.154 RESID 17 (I): H 7.778 7.778 7.342 0.436 RESID 18 (Q): N 122.478 122.478 121.689 0.789 RESID 18 (Q): HA 3.972 3.972 3.889 0.083 RESID 18 (Q): CA 59.674 59.674 59.858 -0.184 RESID 18 (Q): CB 29.468 29.468 28.331 1.137 RESID 18 (Q): H 7.972 7.972 8.114 -0.142 RESID 19 (H): N 118.582 118.582 117.209 1.373 RESID 19 (H): HA 4.610 4.610 4.341 0.269 RESID 19 (H): CA 58.854 58.854 58.106 0.748 RESID 19 (H): CB 29.788 29.788 29.785 0.003 RESID 19 (H): H 9.382 9.382 7.445 1.937 RESID 20 (H): N 123.550 123.550 120.037 3.513 RESID 20 (H): HA 4.169 4.169 4.406 -0.237 RESID 20 (H): CA 62.437 62.437 58.743 3.693 RESID 20 (H): CB 30.509 30.509 29.807 0.702 RESID 20 (H): H 8.425 8.425 8.044 0.381 RESID 21 (L): N 118.688 118.688 119.882 -1.194 RESID 21 (L): HA 4.225 4.225 4.054 0.171 RESID 21 (L): CA 57.862 57.862 58.531 -0.669 RESID 21 (L): CB 41.548 41.548 41.544 0.004 RESID 21 (L): H 8.105 8.105 8.894 -0.789 RESID 22 (R): N 121.995 121.995 119.182 2.813 RESID 22 (R): HA 4.433 4.433 4.113 0.320 RESID 22 (R): CA 59.281 59.281 59.382 -0.101 RESID 22 (R): CB 29.026 29.026 29.896 -0.870 RESID 22 (R): H 8.076 8.076 8.141 -0.065 RESID 23 (T): N 117.608 117.608 116.529 1.079 RESID 23 (T): HA 4.490 4.490 4.046 0.444 RESID 23 (T): CA 67.059 67.059 67.113 -0.054 RESID 23 (T): CB 68.440 68.440 68.393 0.047 RESID 23 (T): H 8.411 8.411 8.086 0.325 RESID 24 (A): N 126.197 126.197 124.579 1.618 RESID 24 (A): HA 4.074 4.074 4.074 -0.000 RESID 24 (A): CA 56.594 56.594 55.164 1.430 RESID 24 (A): CB 19.221 19.221 18.119 1.102 RESID 24 (A): H 8.290 8.290 8.091 0.199 RESID 25 (Q): N 116.442 116.442 117.242 -0.800 RESID 25 (Q): HA 4.498 4.498 4.031 0.467 RESID 25 (Q): CA 58.438 58.438 58.826 -0.388 RESID 25 (Q): CB 28.774 28.774 28.241 0.533 RESID 25 (Q): H 7.836 7.836 8.019 -0.183 RESID 26 (E): N 118.281 118.281 119.162 -0.881 RESID 26 (E): HA 4.236 4.236 4.163 0.073 RESID 26 (E): CA 58.339 58.339 58.747 -0.408 RESID 26 (E): CB 30.354 30.354 29.494 0.860 RESID 26 (E): H 8.580 8.580 7.897 0.683 RESID 27 (H): N 114.812 114.812 117.089 -2.277 RESID 27 (H): HA 4.460 4.460 4.516 -0.056 RESID 27 (H): CA 59.441 59.441 58.878 0.563 RESID 27 (H): CB 29.285 29.285 29.975 -0.690 RESID 27 (H): H 8.048 8.048 8.483 -0.435 RESID 28 (D): N 124.437 124.437 120.949 3.488 RESID 28 (D): HA 4.448 4.448 4.471 -0.023 RESID 28 (D): CA 59.369 59.369 56.364 3.005 RESID 28 (D): CB 40.560 40.560 40.919 -0.359 RESID 28 (D): H 7.765 7.765 8.416 -0.651 RESID 29 (K): N 113.627 113.627 117.312 -3.685 RESID 29 (K): HA 4.548 4.548 4.153 0.395 RESID 29 (K): CA 56.571 56.571 58.157 -1.586 RESID 29 (K): CB 32.953 32.953 32.332 0.621 RESID 29 (K): H 8.256 8.256 7.679 0.577 RESID 30 (R): N 117.650 117.650 119.297 -1.647 RESID 30 (R): HA 4.339 4.339 4.411 -0.072 RESID 30 (R): CA 58.357 58.357 57.129 1.228 RESID 30 (R): H 7.785 7.785 7.814 -0.029 RESID 31 (D): N 112.102 112.102 118.567 -6.465 RESID 31 (D): HA 4.951 4.951 5.117 -0.166 RESID 31 (D): CA 52.436 52.436 51.399 1.037 RESID 31 (D): CB 40.928 40.928 42.774 -1.846 RESID 31 (D): H 8.843 8.843 8.466 0.377 RESID 32 (P): HA 4.506 4.506 4.470 0.036 RESID 32 (P): CA 64.259 64.259 64.918 -0.659 RESID 32 (P): CB 33.084 33.084 32.697 0.387 RESID 33 (V): N 117.641 117.641 119.514 -1.873 RESID 33 (V): HA 3.591 3.591 3.733 -0.142 RESID 33 (V): CA 66.731 66.731 66.070 0.661 RESID 33 (V): CB 31.200 31.200 31.115 0.085 RESID 33 (V): H 7.787 7.787 8.053 -0.266 RESID 34 (V): N 120.765 120.765 119.477 1.288 RESID 34 (V): HA 3.645 3.645 3.905 -0.260 RESID 34 (V): CA 67.229 67.229 66.754 0.475 RESID 34 (V): CB 32.648 32.648 31.027 1.621 RESID 34 (V): H 7.320 7.320 7.854 -0.534 RESID 35 (A): N 121.881 121.881 122.584 -0.703 RESID 35 (A): HA 4.005 4.005 4.106 -0.101 RESID 35 (A): CA 56.220 56.220 55.137 1.083 RESID 35 (A): CB 19.486 19.486 18.130 1.356 RESID 35 (A): H 8.194 8.194 7.710 0.484 RESID 36 (Y): N 118.346 118.346 120.176 -1.830 RESID 36 (Y): HA 3.910 3.910 3.982 -0.072 RESID 36 (Y): CA 62.396 62.396 62.535 -0.139 RESID 36 (Y): CB 38.342 38.342 38.421 -0.079 RESID 36 (Y): H 8.369 8.369 8.475 -0.106 RESID 37 (Y): N 117.043 117.043 117.845 -0.802 RESID 37 (Y): HA 4.177 4.177 4.153 0.024 RESID 37 (Y): CA 64.321 64.321 62.567 1.754 RESID 37 (Y): CB 37.735 37.735 38.310 -0.575 RESID 37 (Y): H 8.279 8.279 8.072 0.207 RESID 38 (C): N 116.909 116.909 118.816 -1.907 RESID 38 (C): HA 4.485 4.485 3.796 0.689 RESID 38 (C): CA 64.576 64.576 64.498 0.078 RESID 38 (C): CB 28.156 28.156 26.885 1.271 RESID 38 (C): H 8.788 8.788 8.347 0.442 RESID 39 (R): N 117.357 117.357 119.345 -1.988 RESID 39 (R): HA 3.921 3.921 3.925 -0.004 RESID 39 (R): CA 60.531 60.531 59.482 1.049 RESID 39 (R): CB 30.641 30.641 29.736 0.905 RESID 39 (R): H 7.211 7.211 8.201 -0.990 RESID 40 (L): N 123.460 123.460 120.687 2.773 RESID 40 (L): HA 3.948 3.948 3.753 0.195 RESID 40 (L): CA 58.432 58.432 57.743 0.688 RESID 40 (L): CB 42.217 42.217 41.720 0.497 RESID 40 (L): H 8.486 8.486 7.604 0.882 RESID 41 (Y): N 118.896 118.896 119.694 -0.798 RESID 41 (Y): HA 3.858 3.858 3.871 -0.013 RESID 41 (Y): CA 61.847 61.847 61.415 0.432 RESID 41 (Y): CB 39.234 39.234 37.939 1.295 RESID 41 (Y): H 8.676 8.676 8.540 0.136 RESID 42 (A): N 123.872 123.872 121.435 2.437 RESID 42 (A): HA 3.628 3.628 3.620 0.008 RESID 42 (A): CA 55.368 55.368 54.768 0.600 RESID 42 (A): CB 18.565 18.565 18.021 0.544 RESID 42 (A): H 8.070 8.070 7.866 0.204 RESID 43 (M): N 118.257 118.257 118.909 -0.652 RESID 43 (M): HA 3.817 3.817 3.795 0.022 RESID 43 (M): CA 59.088 59.088 59.277 -0.189 RESID 43 (M): CB 32.378 32.378 32.523 -0.145 RESID 43 (M): H 8.543 8.543 7.931 0.612 RESID 44 (Q): N 117.033 117.033 115.880 1.153 RESID 44 (Q): HA 3.906 3.906 3.870 0.036 RESID 44 (Q): CA 59.250 59.250 58.660 0.590 RESID 44 (Q): CB 28.186 28.186 27.962 0.225 RESID 44 (Q): H 8.484 8.484 7.970 0.514 RESID 45 (T): N 116.654 116.654 117.520 -0.866 RESID 45 (T): HA 3.606 3.606 3.807 -0.201 RESID 45 (T): CA 66.719 66.719 66.376 0.343 RESID 45 (T): CB 67.811 67.811 68.143 -0.332 RESID 45 (T): H 8.073 8.073 7.569 0.504 RESID 46 (G): N 110.188 110.188 109.861 0.327 RESID 46 (G): CA 47.011 47.011 47.140 -0.129 RESID 46 (G): H 8.546 8.546 8.364 0.182 RESID 47 (M): N 118.306 118.306 119.241 -0.935 RESID 47 (M): HA 3.989 3.989 4.397 -0.408 RESID 47 (M): CA 58.344 58.344 57.714 0.630 RESID 47 (M): CB 32.901 32.901 31.693 1.208 RESID 47 (M): H 8.279 8.279 7.933 0.346 RESID 48 (K): N 117.055 117.055 119.523 -2.468 RESID 48 (K): HA 4.133 4.133 4.067 0.066 RESID 48 (K): CA 58.197 58.197 58.546 -0.349 RESID 48 (K): H 7.105 7.105 7.398 -0.293 RESID 49 (I): N 121.121 121.121 119.433 1.688 RESID 49 (I): HA 3.844 3.844 3.932 -0.088 RESID 49 (I): CA 64.961 64.961 63.691 1.270 RESID 49 (I): CB 39.355 39.355 38.442 0.913 RESID 49 (I): H 7.723 7.723 7.801 -0.078 RESID 50 (D): N 116.248 116.248 122.079 -5.831 RESID 50 (D): HA 4.615 4.615 4.422 0.193 RESID 50 (D): CA 55.584 55.584 55.444 0.140 RESID 50 (D): CB 41.211 41.211 41.450 -0.239 RESID 50 (D): H 8.311 8.311 8.526 -0.215 RESID 51 (S): N 116.148 116.148 115.721 0.427 RESID 51 (S): HA 4.694 4.694 4.527 0.167 RESID 51 (S): CA 56.735 56.735 58.154 -1.419 RESID 51 (S): CB 64.438 64.438 63.344 1.094 RESID 51 (S): H 8.533 8.533 8.178 0.355 RESID 52 (K): N 122.414 122.414 120.891 1.523 RESID 52 (K): HA 4.563 4.563 3.941 0.622 RESID 52 (K): CA 57.200 57.200 57.577 -0.377 RESID 52 (K): CB 35.575 35.575 30.905 4.670 RESID 52 (K): H 9.064 9.064 8.409 0.655 RESID 53 (T): N 122.347 122.347 116.165 6.182 RESID 53 (T): HA 4.403 4.403 4.731 -0.328 RESID 53 (T): CA 61.945 61.945 59.134 2.811 RESID 53 (T): CB 68.434 68.434 70.376 -1.942 RESID 53 (T): H 9.516 9.516 8.246 1.270 RESID 54 (P): HA 4.178 4.178 4.378 -0.200 RESID 54 (P): CA 67.090 67.090 65.489 1.601 RESID 54 (P): CB 31.950 31.950 32.135 -0.185 RESID 55 (E): N 116.800 116.800 119.097 -2.297 RESID 55 (E): HA 4.153 4.153 4.148 0.005 RESID 55 (E): CA 60.231 60.231 59.764 0.467 RESID 55 (E): CB 29.050 29.050 28.817 0.233 RESID 55 (E): H 9.503 9.503 8.209 1.294 RESID 56 (C): N 119.390 119.390 117.909 1.481 RESID 56 (C): HA 3.884 3.884 4.545 -0.661 RESID 56 (C): CA 63.432 63.432 62.360 1.072 RESID 56 (C): CB 27.203 27.203 27.105 0.098 RESID 56 (C): H 7.250 7.250 8.065 -0.815 RESID 57 (R): N 120.006 120.006 121.271 -1.265 RESID 57 (R): HA 4.005 4.005 3.943 0.062 RESID 57 (R): CA 60.296 60.296 60.059 0.237 RESID 57 (R): CB 29.909 29.909 30.049 -0.140 RESID 57 (R): H 8.360 8.360 8.628 -0.268 RESID 58 (K): N 119.411 119.411 119.142 0.269 RESID 58 (K): HA 4.184 4.184 4.056 0.128 RESID 58 (K): CA 59.371 59.371 59.608 -0.237 RESID 58 (K): H 8.514 8.514 8.105 0.409 RESID 59 (F): N 120.238 120.238 120.704 -0.466 RESID 59 (F): HA 3.867 3.867 4.183 -0.316 RESID 59 (F): CA 63.358 63.358 61.675 1.683 RESID 59 (F): CB 39.924 39.924 39.276 0.648 RESID 59 (F): H 7.830 7.830 8.104 -0.274 RESID 60 (L): N 117.422 117.422 119.518 -2.096 RESID 60 (L): HA 4.110 4.110 3.828 0.282 RESID 60 (L): CA 58.092 58.092 58.635 -0.543 RESID 60 (L): CB 41.629 41.629 41.525 0.104 RESID 60 (L): H 8.803 8.803 8.901 -0.098 RESID 61 (S): N 114.937 114.937 115.668 -0.731 RESID 61 (S): HA 4.312 4.312 3.948 0.364 RESID 61 (S): CA 62.010 62.010 62.311 -0.301 RESID 61 (S): CB 62.924 62.924 62.680 0.244 RESID 61 (S): H 8.247 8.247 8.311 -0.064 RESID 62 (K): N 120.425 120.425 121.231 -0.806 RESID 62 (K): HA 4.286 4.286 4.034 0.252 RESID 62 (K): CA 57.325 57.325 58.458 -1.133 RESID 62 (K): CB 31.077 31.077 32.120 -1.043 RESID 62 (K): H 7.662 7.662 7.516 0.146 RESID 63 (L): N 123.769 123.769 123.339 0.430 RESID 63 (L): HA 4.058 4.058 3.927 0.131 RESID 63 (L): CA 58.024 58.024 57.458 0.566 RESID 63 (L): CB 41.483 41.483 41.518 -0.035 RESID 63 (L): H 8.345 8.345 7.981 0.364 RESID 64 (M): N 121.079 121.079 118.727 2.352 RESID 64 (M): HA 4.262 4.262 4.046 0.216 RESID 64 (M): CA 58.948 58.948 57.691 1.257 RESID 64 (M): CB 31.917 31.917 31.130 0.787 RESID 64 (M): H 8.722 8.722 8.661 0.061 RESID 65 (D): N 119.362 119.362 119.765 -0.403 RESID 65 (D): HA 4.506 4.506 4.283 0.223 RESID 65 (D): CA 57.689 57.689 57.932 -0.243 RESID 65 (D): CB 40.221 40.221 40.880 -0.659 RESID 65 (D): H 7.984 7.984 8.003 -0.019 RESID 66 (Q): N 120.230 120.230 119.241 0.989 RESID 66 (Q): HA 4.207 4.207 4.028 0.179 RESID 66 (Q): CA 60.143 60.143 58.796 1.347 RESID 66 (Q): CB 28.524 28.524 28.808 -0.284 RESID 66 (Q): H 7.838 7.838 7.980 -0.142 RESID 67 (L): N 120.442 120.442 120.383 0.059 RESID 67 (L): HA 4.012 4.012 3.836 0.176 RESID 67 (L): CA 59.069 59.069 58.178 0.891 RESID 67 (L): CB 42.386 42.386 41.671 0.715 RESID 67 (L): H 8.453 8.453 7.824 0.629 RESID 68 (E): N 118.525 118.525 118.971 -0.446 RESID 68 (E): HA 4.134 4.134 3.910 0.224 RESID 68 (E): CA 59.336 59.336 59.675 -0.339 RESID 68 (E): CB 29.597 29.597 29.334 0.263 RESID 68 (E): H 8.679 8.679 7.857 0.822 RESID 69 (A): N 122.693 122.693 122.967 -0.274 RESID 69 (A): HA 4.258 4.258 4.097 0.161 RESID 69 (A): CA 55.177 55.177 55.179 -0.002 RESID 69 (A): CB 18.333 18.333 18.338 -0.005 RESID 69 (A): H 8.013 8.013 7.929 0.084 RESID 70 (L): N 120.569 120.569 119.706 0.863 RESID 70 (L): HA 4.146 4.146 4.017 0.129 RESID 70 (L): CA 58.103 58.103 57.665 0.438 RESID 70 (L): CB 42.883 42.883 40.952 1.931 RESID 70 (L): H 8.646 8.646 8.379 0.267 RESID 71 (K): N 119.846 119.846 119.186 0.660 RESID 71 (K): HA 3.571 3.571 3.763 -0.192 RESID 71 (K): CA 60.476 60.476 60.031 0.445 RESID 71 (K): CB 32.353 32.353 32.238 0.115 RESID 71 (K): H 8.729 8.729 8.114 0.615 RESID 72 (K): N 117.690 117.690 119.269 -1.579 RESID 72 (K): HA 4.126 4.126 3.924 0.202 RESID 72 (K): CA 59.154 59.154 59.139 0.015 RESID 72 (K): CB 32.415 32.415 32.364 0.051 RESID 72 (K): H 7.767 7.767 7.611 0.156 RESID 73 (Q): N 119.383 119.383 117.442 1.941 RESID 73 (Q): HA 4.147 4.147 3.992 0.155 RESID 73 (Q): CA 58.372 58.372 58.349 0.024 RESID 73 (Q): CB 29.262 29.262 28.545 0.717 RESID 73 (Q): H 7.946 7.946 7.692 0.254 RESID 74 (L): N 118.505 118.505 117.460 1.045 RESID 74 (L): HA 4.395 4.395 3.937 0.458 RESID 74 (L): CA 55.288 55.288 56.073 -0.785 RESID 74 (L): CB 42.513 42.513 41.942 0.571 RESID 74 (L): H 8.173 8.173 7.722 0.451 RESID 75 (G): N 106.607 106.607 107.688 -1.081 RESID 75 (G): CA 47.340 47.340 46.967 0.373 RESID 75 (G): H 7.533 7.533 8.039 -0.506 RESID 76 (D): N 121.814 121.814 126.716 -4.902 RESID 76 (D): HA 4.655 4.655 4.655 0.000 RESID 76 (D): CA 53.570 53.570 54.094 -0.524 RESID 76 (D): CB 39.889 39.889 39.243 0.646 RESID 76 (D): H 8.452 8.452 8.256 0.196 RESID 77 (N): N 121.467 121.467 121.017 0.450 RESID 77 (N): HA 4.637 4.637 4.835 -0.198 RESID 77 (N): CA 53.717 53.717 52.627 1.089 RESID 77 (N): CB 40.020 40.020 40.858 -0.838 RESID 77 (N): H 7.848 7.848 7.793 0.055 RESID 78 (E): N 129.554 129.554 125.930 3.624 RESID 78 (E): HA 4.352 4.352 4.214 0.138 RESID 78 (E): CA 59.186 59.186 58.879 0.307 RESID 78 (E): CB 29.977 29.977 29.539 0.438 RESID 78 (E): H 9.385 9.385 8.922 0.463 RESID 79 (A): N 116.820 116.820 122.480 -5.660 RESID 79 (A): HA 4.206 4.206 4.228 -0.022 RESID 79 (A): CA 53.511 53.511 54.921 -1.410 RESID 79 (A): CB 19.520 19.520 18.574 0.946 RESID 79 (A): H 8.389 8.389 8.793 -0.404 RESID 80 (I): N 116.487 116.487 116.283 0.204 RESID 80 (I): HA 4.129 4.129 3.715 0.414 RESID 80 (I): CA 60.006 60.006 63.119 -3.113 RESID 80 (I): CB 36.781 36.781 38.036 -1.255 RESID 80 (I): H 7.951 7.951 7.557 0.394 RESID 81 (T): N 110.780 110.780 111.168 -0.388 RESID 81 (T): HA 4.208 4.208 4.024 0.184 RESID 81 (T): CA 63.835 63.835 64.536 -0.701 RESID 81 (T): CB 69.113 69.113 69.314 -0.201 RESID 81 (T): H 7.955 7.955 7.903 0.052 RESID 82 (Q): N 120.791 120.791 121.517 -0.726 RESID 82 (Q): HA 4.874 4.874 4.701 0.173 RESID 82 (Q): CA 54.361 54.361 54.367 -0.006 RESID 82 (Q): CB 29.383 29.383 30.499 -1.116 RESID 82 (Q): H 8.159 8.159 7.980 0.179 RESID 83 (E): N 127.358 127.358 124.335 3.023 RESID 83 (E): HA 4.176 4.176 4.340 -0.164 RESID 83 (E): CA 61.030 61.030 59.039 1.991 RESID 83 (E): CB 29.651 29.651 29.608 0.043 RESID 83 (E): H 9.282 9.282 9.063 0.219 RESID 84 (I): N 115.972 115.972 120.607 -4.635 RESID 84 (I): HA 3.920 3.920 3.654 0.266 RESID 84 (I): CA 64.273 64.273 64.674 -0.401 RESID 84 (I): CB 38.074 38.074 37.035 1.040 RESID 84 (I): H 8.577 8.577 7.754 0.823 RESID 85 (V): N 123.717 123.717 119.017 4.700 RESID 85 (V): HA 3.845 3.845 3.814 0.031 RESID 85 (V): CA 65.540 65.540 65.474 0.066 RESID 85 (V): CB 31.414 31.414 31.648 -0.234 RESID 85 (V): H 7.145 7.145 7.754 -0.609 RESID 86 (G): N 110.749 110.749 108.273 2.476 RESID 86 (G): CA 49.517 49.517 47.567 1.950 RESID 86 (G): H 8.315 8.315 7.978 0.337 RESID 87 (C): N 121.499 121.499 120.767 0.732 RESID 87 (C): HA 2.875 2.875 3.936 -1.061 RESID 87 (C): CA 62.096 62.096 62.336 -0.240 RESID 87 (C): CB 26.140 26.140 26.793 -0.653 RESID 87 (C): H 8.177 8.177 8.742 -0.565 RESID 88 (A): N 119.962 119.962 121.930 -1.968 RESID 88 (A): HA 4.214 4.214 3.857 0.357 RESID 88 (A): CA 55.189 55.189 54.977 0.212 RESID 88 (A): CB 18.014 18.014 17.910 0.104 RESID 88 (A): H 7.286 7.286 7.784 -0.498 RESID 89 (H): N 117.921 117.921 119.002 -1.081 RESID 89 (H): HA 4.287 4.287 4.321 -0.034 RESID 89 (H): CA 59.641 59.641 59.653 -0.012 RESID 89 (H): CB 30.410 30.410 30.177 0.233 RESID 89 (H): H 8.325 8.325 8.123 0.202 RESID 90 (L): N 121.412 121.412 120.636 0.776 RESID 90 (L): HA 4.064 4.064 3.502 0.562 RESID 90 (L): CA 57.801 57.801 57.281 0.520 RESID 90 (L): CB 41.316 41.316 40.922 0.394 RESID 90 (L): H 8.341 8.341 7.739 0.602 RESID 91 (E): N 119.299 119.299 119.582 -0.283 RESID 91 (E): HA 4.016 4.016 3.829 0.187 RESID 91 (E): CA 60.265 60.265 60.065 0.200 RESID 91 (E): CB 29.908 29.908 29.310 0.598 RESID 91 (E): H 9.299 9.299 8.341 0.958 RESID 92 (N): N 116.910 116.910 118.442 -1.532 RESID 92 (N): HA 4.520 4.520 4.465 0.055 RESID 92 (N): CA 56.620 56.620 56.276 0.344 RESID 92 (N): CB 38.886 38.886 38.450 0.436 RESID 92 (N): H 8.361 8.361 8.012 0.349 RESID 93 (Y): N 121.457 121.457 122.032 -0.575 RESID 93 (Y): HA 4.371 4.371 4.126 0.245 RESID 93 (Y): CA 61.016 61.016 61.788 -0.772 RESID 93 (Y): CB 39.268 39.268 38.325 0.943 RESID 93 (Y): H 7.995 7.995 8.390 -0.395 RESID 94 (A): N 120.152 120.152 121.932 -1.780 RESID 94 (A): HA 3.917 3.917 3.932 -0.015 RESID 94 (A): CA 55.296 55.296 55.199 0.097 RESID 94 (A): CB 18.309 18.309 18.088 0.221 RESID 94 (A): H 8.983 8.983 8.682 0.301 RESID 95 (L): N 117.598 117.598 118.881 -1.283 RESID 95 (L): HA 4.232 4.232 3.955 0.277 RESID 95 (L): CA 57.992 57.992 57.722 0.270 RESID 95 (L): CB 41.461 41.461 41.625 -0.164 RESID 95 (L): H 8.309 8.309 8.275 0.034 RESID 96 (K): N 119.790 119.790 120.309 -0.519 RESID 96 (K): HA 4.057 4.057 3.959 0.098 RESID 96 (K): CA 59.978 59.978 59.358 0.620 RESID 96 (K): CB 31.920 31.920 32.266 -0.346 RESID 96 (K): H 8.083 8.083 7.923 0.160 RESID 97 (M): N 119.736 119.736 118.970 0.766 RESID 97 (M): HA 4.041 4.041 4.013 0.028 RESID 97 (M): CA 59.181 59.181 58.048 1.133 RESID 97 (M): CB 33.036 33.036 32.242 0.794 RESID 97 (M): H 7.736 7.736 7.766 -0.030 RESID 98 (F): N 119.251 119.251 119.938 -0.687 RESID 98 (F): HA 3.811 3.811 3.774 0.037 RESID 98 (F): CA 62.271 62.271 61.715 0.556 RESID 98 (F): CB 40.160 40.160 38.909 1.251 RESID 98 (F): H 8.706 8.706 8.019 0.687 RESID 99 (L): N 118.464 118.464 119.173 -0.709 RESID 99 (L): HA 4.064 4.064 3.792 0.272 RESID 99 (L): CA 57.564 57.564 58.200 -0.636 RESID 99 (L): CB 41.710 41.710 40.630 1.080 RESID 99 (L): H 9.323 9.323 8.519 0.804 RESID 100 (Y): N 120.199 120.199 120.512 -0.313 RESID 100 (Y): HA 4.366 4.366 3.870 0.496 RESID 100 (Y): CA 60.965 60.965 62.240 -1.275 RESID 100 (Y): CB 37.390 37.390 38.016 -0.626 RESID 100 (Y): H 7.939 7.939 8.000 -0.061 RESID 101 (A): N 122.884 122.884 121.023 1.861 RESID 101 (A): HA 3.025 3.025 3.980 -0.955 RESID 101 (A): CA 55.262 55.262 53.976 1.286 RESID 101 (A): CB 15.604 15.604 17.826 -2.222 RESID 101 (A): H 7.133 7.133 7.708 -0.575 RESID 102 (D): N 117.546 117.546 118.670 -1.124 RESID 102 (D): HA 4.427 4.427 4.273 0.154 RESID 102 (D): CA 57.221 57.221 56.757 0.465 RESID 102 (D): CB 43.840 43.840 40.585 3.255 RESID 102 (D): H 8.590 8.590 8.073 0.517 RESID 103 (N): N 116.831 116.831 118.220 -1.389 RESID 103 (N): HA 4.432 4.432 4.348 0.084 RESID 103 (N): CA 55.855 55.855 55.944 -0.089 RESID 103 (N): CB 37.953 37.953 38.557 -0.604 RESID 103 (N): H 8.722 8.722 8.330 0.392 RESID 104 (E): N 120.391 120.391 119.145 1.246 RESID 104 (E): HA 3.787 3.787 3.817 -0.030 RESID 104 (E): CA 59.340 59.340 59.052 0.288 RESID 104 (E): CB 28.841 28.841 29.215 -0.374 RESID 104 (E): H 7.825 7.825 7.528 0.297 RESID 105 (D): N 119.820 119.820 119.564 0.256 RESID 105 (D): HA 3.975 3.975 4.426 -0.451 RESID 105 (D): CA 58.262 58.262 56.770 1.492 RESID 105 (D): CB 44.029 44.029 40.870 3.159 RESID 105 (D): H 8.359 8.359 7.844 0.515 RESID 106 (R): N 115.698 115.698 119.366 -3.668 RESID 106 (R): HA 3.909 3.909 4.120 -0.211 RESID 106 (R): CA 59.888 59.888 58.027 1.861 RESID 106 (R): H 8.700 8.700 7.854 0.846 RESID 107 (A): N 120.089 120.089 117.733 2.356 RESID 107 (A): HA 4.379 4.379 4.144 0.235 RESID 107 (A): CA 51.704 51.704 52.534 -0.830 RESID 107 (A): CB 19.049 19.049 18.567 0.482 RESID 107 (A): H 7.473 7.473 7.445 0.028 RESID 108 (G): N 109.182 109.182 107.117 2.065 RESID 108 (G): CA 45.983 45.983 44.758 1.225 RESID 108 (G): H 8.092 8.092 7.499 0.593 RESID 109 (R): N 121.494 121.494 119.977 1.517 RESID 109 (R): HA 4.215 4.215 4.182 0.033 RESID 109 (R): CA 55.649 55.649 53.987 1.662 RESID 109 (R): H 7.798 7.798 7.219 0.579 RESID 110 (F): N 119.600 119.600 125.716 -6.116 RESID 110 (F): HA 5.102 5.102 4.758 0.344 RESID 110 (F): CA 55.322 55.322 56.756 -1.434 RESID 110 (F): CB 40.163 40.163 40.790 -0.627 RESID 110 (F): H 7.636 7.636 7.771 -0.135 RESID 111 (H): N 117.261 117.261 120.444 -3.183 RESID 111 (H): HA 4.850 4.850 4.784 0.066 RESID 111 (H): CA 54.588 54.588 55.515 -0.927 RESID 111 (H): CB 32.221 32.221 33.520 -1.300 RESID 111 (H): H 7.089 7.089 8.396 -1.307 RESID 113 (N): HA 4.759 4.759 4.517 0.242 RESID 113 (N): CA 56.625 56.625 56.119 0.506 RESID 113 (N): CB 36.920 36.920 37.678 -0.758 RESID 114 (M): N 120.286 120.286 119.936 0.350 RESID 114 (M): HA 4.556 4.556 4.332 0.224 RESID 114 (M): CA 57.832 57.832 59.402 -1.570 RESID 114 (M): H 8.521 8.521 8.051 0.470 RESID 115 (I): N 125.816 125.816 120.102 5.714 RESID 115 (I): HA 3.791 3.791 3.655 0.136 RESID 115 (I): CA 67.341 67.341 65.769 1.572 RESID 115 (I): CB 39.069 39.069 37.557 1.512 RESID 115 (I): H 7.778 7.778 7.813 -0.035 RESID 116 (K): N 117.474 117.474 120.224 -2.750 RESID 116 (K): HA 3.734 3.734 4.006 -0.272 RESID 116 (K): CA 60.400 60.400 59.961 0.439 RESID 116 (K): CB 31.856 31.856 32.336 -0.480 RESID 116 (K): H 8.663 8.663 7.888 0.775 RESID 117 (S): N 115.669 115.669 116.042 -0.373 RESID 117 (S): H 7.715 7.715 7.872 -0.157 RESID 118 (F): N 121.886 121.886 121.907 -0.021 RESID 118 (F): HA 4.514 4.514 4.256 0.258 RESID 118 (F): CA 62.879 62.879 62.414 0.465 RESID 118 (F): CB 39.266 39.266 38.918 0.348 RESID 118 (F): H 8.230 8.230 8.127 0.103 RESID 119 (Y): N 118.504 118.504 120.216 -1.712 RESID 119 (Y): HA 3.946 3.946 4.102 -0.156 RESID 119 (Y): CA 62.191 62.191 62.267 -0.076 RESID 119 (Y): CB 39.192 39.192 38.551 0.641 RESID 119 (Y): H 8.610 8.610 8.129 0.481 RESID 120 (T): N 118.790 118.790 116.192 2.598 RESID 120 (T): HA 3.829 3.829 3.791 0.038 RESID 120 (T): CA 67.019 67.019 66.892 0.127 RESID 120 (T): CB 68.307 68.307 68.637 -0.330 RESID 120 (T): H 9.603 9.603 8.236 1.367 RESID 121 (A): N 124.820 124.820 123.526 1.294 RESID 121 (A): HA 4.146 4.146 3.967 0.179 RESID 121 (A): CA 56.706 56.706 55.171 1.535 RESID 121 (A): CB 17.446 17.446 18.163 -0.717 RESID 121 (A): H 8.765 8.765 7.913 0.852 RESID 122 (S): N 112.303 112.303 114.784 -2.481 RESID 122 (S): HA 4.042 4.042 4.091 -0.049 RESID 122 (S): CA 62.995 62.995 61.186 1.809 RESID 122 (S): CB 62.844 62.844 63.051 -0.207 RESID 122 (S): H 7.889 7.889 7.678 0.211 RESID 123 (L): N 122.323 122.323 123.569 -1.246 RESID 123 (L): HA 4.273 4.273 4.157 0.116 RESID 123 (L): CA 57.150 57.150 57.737 -0.587 RESID 123 (L): CB 41.471 41.471 41.232 0.239 RESID 123 (L): H 7.263 7.263 7.336 -0.073 RESID 124 (L): N 117.951 117.951 119.822 -1.871 RESID 124 (L): HA 4.060 4.060 3.868 0.192 RESID 124 (L): CA 57.401 57.401 58.507 -1.106 RESID 124 (L): CB 42.545 42.545 41.474 1.071 RESID 124 (L): H 8.538 8.538 7.782 0.756 RESID 125 (I): N 119.017 119.017 120.045 -1.028 RESID 125 (I): HA 3.801 3.801 3.470 0.331 RESID 125 (I): CA 65.698 65.698 65.695 0.003 RESID 125 (I): CB 37.270 37.270 37.344 -0.074 RESID 125 (I): H 8.046 8.046 7.906 0.140 RESID 126 (D): N 118.234 118.234 120.001 -1.767 RESID 126 (D): HA 4.251 4.251 4.408 -0.157 RESID 126 (D): CA 58.091 58.091 57.191 0.900 RESID 126 (D): CB 39.578 39.578 40.061 -0.483 RESID 126 (D): H 7.587 7.587 7.748 -0.161 RESID 127 (V): N 120.428 120.428 118.078 2.350 RESID 127 (V): HA 3.079 3.079 3.771 -0.692 RESID 127 (V): CA 65.777 65.777 65.325 0.452 RESID 127 (V): CB 30.642 30.642 31.297 -0.655 RESID 127 (V): H 7.492 7.492 7.482 0.010 RESID 128 (I): N 119.350 119.350 117.638 1.712 RESID 128 (I): HA 3.975 3.975 3.959 0.016 RESID 128 (I): CA 64.531 64.531 64.500 0.031 RESID 128 (I): CB 38.151 38.151 38.153 -0.002 RESID 128 (I): H 7.749 7.749 7.534 0.215 RESID 129 (T): N 113.979 113.979 115.773 -1.794 RESID 129 (T): HA 4.818 4.818 3.988 0.830 RESID 129 (T): CA 65.023 65.023 66.146 -1.123 RESID 129 (T): CB 70.083 70.083 68.336 1.747 RESID 129 (T): H 7.994 7.994 8.201 -0.207 RESID 130 (V): N 119.435 119.435 119.534 -0.099 RESID 130 (V): HA 4.139 4.139 3.640 0.499 RESID 130 (V): CA 64.513 64.513 65.089 -0.576 RESID 130 (V): CB 31.649 31.649 29.926 1.723 RESID 130 (V): H 8.536 8.536 7.624 0.912 RESID 131 (F): N 117.565 117.565 119.569 -2.004 RESID 131 (F): HA 4.675 4.675 4.340 0.335 RESID 131 (F): CA 58.131 58.131 60.070 -1.939 RESID 131 (F): CB 39.403 39.403 39.168 0.235 RESID 131 (F): H 7.821 7.821 8.084 -0.263 RESID 132 (G): N 107.218 107.218 105.605 1.613 RESID 132 (G): CA 44.233 44.233 45.166 -0.933 RESID 132 (G): H 7.576 7.576 8.211 -0.635 RESID 133 (E): N 119.474 119.474 122.203 -2.729 RESID 133 (E): HA 4.199 4.199 4.512 -0.313 RESID 133 (E): CA 56.813 56.813 54.991 1.822 RESID 133 (E): CB 30.297 30.297 29.324 0.973 RESID 133 (E): H 8.361 8.361 8.515 -0.154 RESID 134 (L): N 122.290 122.290 123.819 -1.529 RESID 134 (L): HA 4.444 4.444 4.582 -0.138 RESID 134 (L): CA 54.495 54.495 54.703 -0.208 RESID 134 (L): CB 43.785 43.785 42.707 1.078 RESID 134 (L): H 8.526 8.526 7.891 0.635 RESID 135 (T): N 112.393 112.393 119.445 -7.052 RESID 135 (T): HA 4.347 4.347 4.412 -0.065 RESID 135 (T): CA 60.862 60.862 60.834 0.028 RESID 135 (T): CB 70.829 70.829 70.499 0.330 RESID 135 (T): H 8.346 8.346 8.398 -0.052 RESID 136 (D): N 121.170 121.170 123.104 -1.934 RESID 136 (D): HA 4.295 4.295 4.325 -0.030 RESID 136 (D): CA 57.765 57.765 57.394 0.371 RESID 136 (D): CB 40.635 40.635 40.640 -0.005 RESID 136 (D): H 8.885 8.885 8.761 0.124 RESID 137 (E): N 118.293 118.293 119.658 -1.365 RESID 137 (E): HA 3.700 3.700 3.729 -0.029 RESID 137 (E): CA 59.591 59.591 59.468 0.123 RESID 137 (E): CB 29.498 29.498 29.244 0.254 RESID 137 (E): H 8.387 8.387 7.905 0.482 RESID 138 (N): N 117.938 117.938 116.866 1.072 RESID 138 (N): HA 4.401 4.401 4.355 0.046 RESID 138 (N): CA 56.040 56.040 56.364 -0.324 RESID 138 (N): CB 38.843 38.843 38.525 0.318 RESID 138 (N): H 7.610 7.610 7.520 0.090 RESID 139 (V): N 121.432 121.432 120.890 0.542 RESID 139 (V): HA 3.475 3.475 3.586 -0.111 RESID 139 (V): CA 67.405 67.405 66.950 0.455 RESID 139 (V): CB 31.989 31.989 31.084 0.905 RESID 139 (V): H 8.306 8.306 7.581 0.725 RESID 140 (K): N 120.257 120.257 119.983 0.274 RESID 140 (K): HA 4.114 4.114 3.994 0.120 RESID 140 (K): CA 59.645 59.645 59.679 -0.035 RESID 140 (K): CB 32.378 32.378 32.316 0.062 RESID 140 (K): H 8.025 8.025 8.591 -0.566 RESID 141 (H): N 118.489 118.489 118.344 0.145 RESID 141 (H): HA 3.960 3.960 4.188 -0.228 RESID 141 (H): CA 57.357 57.357 58.711 -1.353 RESID 141 (H): CB 28.293 28.293 29.828 -1.535 RESID 141 (H): H 8.499 8.499 8.037 0.462 RESID 142 (R): N 119.907 119.907 120.277 -0.370 RESID 142 (R): HA 3.787 3.787 3.828 -0.041 RESID 142 (R): CA 60.931 60.931 60.253 0.678 RESID 142 (R): H 8.600 8.600 8.875 -0.275 RESID 143 (K): N 118.992 118.992 118.030 0.962 RESID 143 (K): HA 4.120 4.120 4.121 -0.001 RESID 143 (K): CA 60.124 60.124 59.111 1.012 RESID 143 (K): CB 32.992 32.992 32.192 0.800 RESID 143 (K): H 8.052 8.052 7.727 0.325 RESID 144 (Y): N 119.935 119.935 121.276 -1.341 RESID 144 (Y): HA 4.372 4.372 4.444 -0.072 RESID 144 (Y): CA 62.918 62.918 61.929 0.989 RESID 144 (Y): CB 40.011 40.011 38.713 1.298 RESID 144 (Y): H 8.228 8.228 8.362 -0.134 RESID 145 (A): N 119.446 119.446 122.194 -2.748 RESID 145 (A): HA 4.005 4.005 4.567 -0.562 RESID 145 (A): CA 55.301 55.301 55.796 -0.495 RESID 145 (A): CB 18.967 18.967 18.415 0.552 RESID 145 (A): H 9.025 9.025 9.311 -0.286 RESID 146 (R): N 116.463 116.463 117.984 -1.521 RESID 146 (R): HA 3.940 3.940 4.093 -0.153 RESID 146 (R): CA 60.209 60.209 59.845 0.364 RESID 146 (R): H 8.275 8.275 8.060 0.215 RESID 147 (W): N 118.073 118.073 122.703 -4.630 RESID 147 (W): HA 4.303 4.303 4.397 -0.094 RESID 147 (W): CA 60.292 60.292 59.800 0.492 RESID 147 (W): CB 27.199 27.199 28.752 -1.553 RESID 147 (W): H 8.063 8.063 8.488 -0.425 RESID 148 (K): N 115.909 115.909 118.207 -2.298 RESID 148 (K): HA 2.796 2.796 3.220 -0.424 RESID 148 (K): CA 57.680 57.680 58.969 -1.289 RESID 148 (K): CB 31.530 31.530 31.446 0.084 RESID 148 (K): H 8.656 8.656 8.036 0.620 RESID 149 (A): N 116.937 116.937 120.877 -3.940 RESID 149 (A): HA 3.983 3.983 3.987 -0.004 RESID 149 (A): CA 56.341 56.341 55.363 0.978 RESID 149 (A): CB 18.005 18.005 18.319 -0.314 RESID 149 (A): H 8.249 8.249 7.864 0.385 RESID 150 (T): N 132.715 132.715 113.551 19.164 RESID 150 (T): HA 4.049 4.049 4.050 -0.001 RESID 150 (T): CA 64.171 64.171 66.100 -1.929 RESID 150 (T): CB 69.087 69.087 69.374 -0.287 RESID 150 (T): H 6.857 6.857 8.299 -1.442 RESID 151 (Y): N 125.564 125.564 123.871 1.693 RESID 151 (Y): HA 4.454 4.454 4.077 0.377 RESID 151 (Y): CA 60.267 60.267 62.233 -1.966 RESID 151 (Y): CB 39.284 39.284 37.980 1.304 RESID 151 (Y): H 9.172 9.172 8.613 0.559 RESID 152 (I): N 119.499 119.499 118.227 1.272 RESID 152 (I): HA 2.827 2.827 3.445 -0.618 RESID 152 (I): CA 65.997 65.997 65.024 0.973 RESID 152 (I): CB 38.320 38.320 37.665 0.655 RESID 152 (I): H 8.915 8.915 8.101 0.814 RESID 153 (H): N 116.427 116.427 119.807 -3.380 RESID 153 (H): HA 4.148 4.148 4.131 0.017 RESID 153 (H): CA 60.549 60.549 59.912 0.637 RESID 153 (H): CB 31.190 31.190 29.747 1.443 RESID 153 (H): H 7.353 7.353 7.847 -0.494 RESID 154 (N): N 116.766 116.766 117.252 -0.486 RESID 154 (N): HA 4.235 4.235 4.300 -0.065 RESID 154 (N): CA 56.720 56.720 55.947 0.773 RESID 154 (N): CB 38.453 38.453 38.844 -0.391 RESID 154 (N): H 8.394 8.394 8.848 -0.454 RESID 155 (C): N 118.022 118.022 117.993 0.029 RESID 155 (C): HA 4.012 4.012 4.039 -0.027 RESID 155 (C): CA 64.466 64.466 61.875 2.591 RESID 155 (C): CB 26.407 26.407 26.494 -0.087 RESID 155 (C): H 8.068 8.068 8.075 -0.007 RESID 156 (L): N 118.447 118.447 123.349 -4.902 RESID 156 (L): HA 4.057 4.057 3.982 0.075 RESID 156 (L): CA 58.199 58.199 57.960 0.239 RESID 156 (L): CB 40.317 40.317 41.654 -1.337 RESID 156 (L): H 8.205 8.205 7.771 0.434 RESID 157 (K): N 120.224 120.224 117.467 2.757 RESID 157 (K): HA 4.003 4.003 3.853 0.150 RESID 157 (K): CA 59.039 59.039 58.901 0.139 RESID 157 (K): CB 32.127 32.127 32.016 0.111 RESID 157 (K): H 7.997 7.997 7.514 0.483 RESID 158 (N): N 115.229 115.229 115.504 -0.275 RESID 158 (N): HA 4.850 4.850 4.535 0.315 RESID 158 (N): CA 53.186 53.186 54.197 -1.011 RESID 158 (N): CB 39.793 39.793 38.951 0.842 RESID 158 (N): H 7.493 7.493 7.753 -0.260 RESID 159 (G): N 108.932 108.932 108.180 0.752 RESID 159 (G): CA 46.628 46.628 45.026 1.602 RESID 159 (G): H 7.840 7.840 7.446 0.394 RESID 160 (E): N 119.993 119.993 119.556 0.437 RESID 160 (E): HA 4.546 4.546 4.488 0.058 RESID 160 (E): CA 54.309 54.309 54.416 -0.107 RESID 160 (E): CB 32.188 32.188 32.291 -0.103 RESID 160 (E): H 8.294 8.294 7.871 0.423 RESID 161 (T): N 121.060 121.060 119.868 1.192 RESID 161 (T): HA 4.454 4.454 4.307 0.147 RESID 161 (T): CA 60.267 60.267 60.761 -0.495 RESID 161 (T): CB 69.918 69.918 69.216 0.702 RESID 161 (T): H 8.845 8.845 8.261 0.584 N HA C CA CB H RESID 3 (A): -0.466 -0.221 ----- 0.614 -0.808 0.171 RESID 4 (L): -0.555 -0.047 ----- 0.014 -0.298 -0.462 RESID 5 (A): 4.814 0.161 ----- -0.142 -0.530 0.664 RESID 6 (P): ----- -0.071 ----- -0.067 0.015 ----- RESID 7 (L): -0.361 -0.213 ----- 0.695 -1.205 0.245 RESID 9 (P): ----- -0.083 ----- -0.687 0.052 ----- RESID 10 (L): 3.536 -0.854 ----- 1.721 1.959 0.566 RESID 11 (P): ----- 0.141 ----- -0.453 0.533 ----- RESID 12 (A): 3.114 0.089 ----- 0.805 -0.762 0.445 RESID 13 (Q): -2.683 0.166 ----- 0.328 0.108 1.549 RESID 14 (F): 1.088 0.308 ----- -2.295 -0.379 0.186 RESID 15 (K): 1.016 -0.212 ----- 1.117 0.552 -0.176 RESID 16 (S): -4.128 0.450 ----- 0.245 0.048 0.636 RESID 17 (I): -3.099 1.727 ----- -1.613 1.154 0.436 RESID 18 (Q): 0.789 0.083 ----- -0.184 1.137 -0.142 RESID 19 (H): 1.373 0.269 ----- 0.748 0.003 1.937 RESID 20 (H): 3.513 -0.237 ----- 3.693 0.702 0.381 RESID 21 (L): -1.194 0.171 ----- -0.669 0.004 -0.789 RESID 22 (R): 2.813 0.320 ----- -0.101 -0.870 -0.065 RESID 23 (T): 1.079 0.444 ----- -0.054 0.047 0.325 RESID 24 (A): 1.618 -0.000 ----- 1.430 1.102 0.199 RESID 25 (Q): -0.800 0.467 ----- -0.388 0.533 -0.183 RESID 26 (E): -0.881 0.073 ----- -0.408 0.860 0.683 RESID 27 (H): -2.277 -0.056 ----- 0.563 -0.690 -0.435 RESID 28 (D): 3.488 -0.023 ----- 3.005 -0.359 -0.651 RESID 29 (K): -3.685 0.395 ----- -1.586 0.621 0.577 RESID 30 (R): -1.647 -0.072 ----- 1.228 ----- -0.029 RESID 31 (D): -6.465 -0.166 ----- 1.037 -1.846 0.377 RESID 32 (P): ----- 0.036 ----- -0.659 0.387 ----- RESID 33 (V): -1.873 -0.142 ----- 0.661 0.085 -0.266 RESID 34 (V): 1.288 -0.260 ----- 0.475 1.621 -0.534 RESID 35 (A): -0.703 -0.101 ----- 1.083 1.356 0.484 RESID 36 (Y): -1.830 -0.072 ----- -0.139 -0.079 -0.106 RESID 37 (Y): -0.802 0.024 ----- 1.754 -0.575 0.207 RESID 38 (C): -1.907 0.689 ----- 0.078 1.271 0.442 RESID 39 (R): -1.988 -0.004 ----- 1.049 0.905 -0.990 RESID 40 (L): 2.773 0.195 ----- 0.688 0.497 0.882 RESID 41 (Y): -0.798 -0.013 ----- 0.432 1.295 0.136 RESID 42 (A): 2.437 0.008 ----- 0.600 0.544 0.204 RESID 43 (M): -0.652 0.022 ----- -0.189 -0.145 0.612 RESID 44 (Q): 1.153 0.036 ----- 0.590 0.225 0.514 RESID 45 (T): -0.866 -0.201 ----- 0.343 -0.332 0.504 RESID 46 (G): 0.327 ----- ----- -0.129 ----- 0.182 RESID 47 (M): -0.935 -0.408 ----- 0.630 1.208 0.346 RESID 48 (K): -2.468 0.066 ----- -0.349 ----- -0.293 RESID 49 (I): 1.688 -0.088 ----- 1.270 0.913 -0.078 RESID 50 (D): -5.831 0.193 ----- 0.140 -0.239 -0.215 RESID 51 (S): 0.427 0.167 ----- -1.419 1.094 0.355 RESID 52 (K): 1.523 0.622 ----- -0.377 4.670 0.655 RESID 53 (T): 6.182 -0.328 ----- 2.811 -1.942 1.270 RESID 54 (P): ----- -0.200 ----- 1.601 -0.185 ----- RESID 55 (E): -2.297 0.005 ----- 0.467 0.233 1.294 RESID 56 (C): 1.481 -0.661 ----- 1.072 0.098 -0.815 RESID 57 (R): -1.265 0.062 ----- 0.237 -0.140 -0.268 RESID 58 (K): 0.269 0.128 ----- -0.237 ----- 0.409 RESID 59 (F): -0.466 -0.316 ----- 1.683 0.648 -0.274 RESID 60 (L): -2.096 0.282 ----- -0.543 0.104 -0.098 RESID 61 (S): -0.731 0.364 ----- -0.301 0.244 -0.064 RESID 62 (K): -0.806 0.252 ----- -1.133 -1.043 0.146 RESID 63 (L): 0.430 0.131 ----- 0.566 -0.035 0.364 RESID 64 (M): 2.352 0.216 ----- 1.257 0.787 0.061 RESID 65 (D): -0.403 0.223 ----- -0.243 -0.659 -0.019 RESID 66 (Q): 0.989 0.179 ----- 1.347 -0.284 -0.142 RESID 67 (L): 0.059 0.176 ----- 0.891 0.715 0.629 RESID 68 (E): -0.446 0.224 ----- -0.339 0.263 0.822 RESID 69 (A): -0.274 0.161 ----- -0.002 -0.005 0.084 RESID 70 (L): 0.863 0.129 ----- 0.438 1.931 0.267 RESID 71 (K): 0.660 -0.192 ----- 0.445 0.115 0.615 RESID 72 (K): -1.579 0.202 ----- 0.015 0.051 0.156 RESID 73 (Q): 1.941 0.155 ----- 0.024 0.717 0.254 RESID 74 (L): 1.045 0.458 ----- -0.785 0.571 0.451 RESID 75 (G): -1.081 ----- ----- 0.373 ----- -0.506 RESID 76 (D): -4.902 0.000 ----- -0.524 0.646 0.196 RESID 77 (N): 0.450 -0.198 ----- 1.089 -0.838 0.055 RESID 78 (E): 3.624 0.138 ----- 0.307 0.438 0.463 RESID 79 (A): -5.660 -0.022 ----- -1.410 0.946 -0.404 RESID 80 (I): 0.204 0.414 ----- -3.113 -1.255 0.394 RESID 81 (T): -0.388 0.184 ----- -0.701 -0.201 0.052 RESID 82 (Q): -0.726 0.173 ----- -0.006 -1.116 0.179 RESID 83 (E): 3.023 -0.164 ----- 1.991 0.043 0.219 RESID 84 (I): -4.635 0.266 ----- -0.401 1.040 0.823 RESID 85 (V): 4.700 0.031 ----- 0.066 -0.234 -0.609 RESID 86 (G): 2.476 ----- ----- 1.950 ----- 0.337 RESID 87 (C): 0.732 -1.061 ----- -0.240 -0.653 -0.565 RESID 88 (A): -1.968 0.357 ----- 0.212 0.104 -0.498 RESID 89 (H): -1.081 -0.034 ----- -0.012 0.233 0.202 RESID 90 (L): 0.776 0.562 ----- 0.520 0.394 0.602 RESID 91 (E): -0.283 0.187 ----- 0.200 0.598 0.958 RESID 92 (N): -1.532 0.055 ----- 0.344 0.436 0.349 RESID 93 (Y): -0.575 0.245 ----- -0.772 0.943 -0.395 RESID 94 (A): -1.780 -0.015 ----- 0.097 0.221 0.301 RESID 95 (L): -1.283 0.277 ----- 0.270 -0.164 0.034 RESID 96 (K): -0.519 0.098 ----- 0.620 -0.346 0.160 RESID 97 (M): 0.766 0.028 ----- 1.133 0.794 -0.030 RESID 98 (F): -0.687 0.037 ----- 0.556 1.251 0.687 RESID 99 (L): -0.709 0.272 ----- -0.636 1.080 0.804 RESID 100 (Y): -0.313 0.496 ----- -1.275 -0.626 -0.061 RESID 101 (A): 1.861 -0.955 ----- 1.286 -2.222 -0.575 RESID 102 (D): -1.124 0.154 ----- 0.465 3.255 0.517 RESID 103 (N): -1.389 0.084 ----- -0.089 -0.604 0.392 RESID 104 (E): 1.246 -0.030 ----- 0.288 -0.374 0.297 RESID 105 (D): 0.256 -0.451 ----- 1.492 3.159 0.515 RESID 106 (R): -3.668 -0.211 ----- 1.861 ----- 0.846 RESID 107 (A): 2.356 0.235 ----- -0.830 0.482 0.028 RESID 108 (G): 2.065 ----- ----- 1.225 ----- 0.593 RESID 109 (R): 1.517 0.033 ----- 1.662 ----- 0.579 RESID 110 (F): -6.116 0.344 ----- -1.434 -0.627 -0.135 RESID 111 (H): -3.183 0.066 ----- -0.927 -1.300 -1.307 RESID 113 (N): ----- 0.242 ----- 0.506 -0.758 ----- RESID 114 (M): 0.350 0.224 ----- -1.570 ----- 0.470 RESID 115 (I): 5.714 0.136 ----- 1.572 1.512 -0.035 RESID 116 (K): -2.750 -0.272 ----- 0.439 -0.480 0.775 RESID 117 (S): -0.373 ----- ----- ----- ----- -0.157 RESID 118 (F): -0.021 0.258 ----- 0.465 0.348 0.103 RESID 119 (Y): -1.712 -0.156 ----- -0.076 0.641 0.481 RESID 120 (T): 2.598 0.038 ----- 0.127 -0.330 1.367 RESID 121 (A): 1.294 0.179 ----- 1.535 -0.717 0.852 RESID 122 (S): -2.481 -0.049 ----- 1.809 -0.207 0.211 RESID 123 (L): -1.246 0.116 ----- -0.587 0.239 -0.073 RESID 124 (L): -1.871 0.192 ----- -1.106 1.071 0.756 RESID 125 (I): -1.028 0.331 ----- 0.003 -0.074 0.140 RESID 126 (D): -1.767 -0.157 ----- 0.900 -0.483 -0.161 RESID 127 (V): 2.350 -0.692 ----- 0.452 -0.655 0.010 RESID 128 (I): 1.712 0.016 ----- 0.031 -0.002 0.215 RESID 129 (T): -1.794 0.830 ----- -1.123 1.747 -0.207 RESID 130 (V): -0.099 0.499 ----- -0.576 1.723 0.912 RESID 131 (F): -2.004 0.335 ----- -1.939 0.235 -0.263 RESID 132 (G): 1.613 ----- ----- -0.933 ----- -0.635 RESID 133 (E): -2.729 -0.313 ----- 1.822 0.973 -0.154 RESID 134 (L): -1.529 -0.138 ----- -0.208 1.078 0.635 RESID 135 (T): -7.052 -0.065 ----- 0.028 0.330 -0.052 RESID 136 (D): -1.934 -0.030 ----- 0.371 -0.005 0.124 RESID 137 (E): -1.365 -0.029 ----- 0.123 0.254 0.482 RESID 138 (N): 1.072 0.046 ----- -0.324 0.318 0.090 RESID 139 (V): 0.542 -0.111 ----- 0.455 0.905 0.725 RESID 140 (K): 0.274 0.120 ----- -0.035 0.062 -0.566 RESID 141 (H): 0.145 -0.228 ----- -1.353 -1.535 0.462 RESID 142 (R): -0.370 -0.041 ----- 0.678 ----- -0.275 RESID 143 (K): 0.962 -0.001 ----- 1.012 0.800 0.325 RESID 144 (Y): -1.341 -0.072 ----- 0.989 1.298 -0.134 RESID 145 (A): -2.748 -0.562 ----- -0.495 0.552 -0.286 RESID 146 (R): -1.521 -0.153 ----- 0.364 ----- 0.215 RESID 147 (W): -4.630 -0.094 ----- 0.492 -1.553 -0.425 RESID 148 (K): -2.298 -0.424 ----- -1.289 0.084 0.620 RESID 149 (A): -3.940 -0.004 ----- 0.978 -0.314 0.385 RESID 150 (T): 19.164 -0.001 ----- -1.929 -0.287 -1.442 RESID 151 (Y): 1.693 0.377 ----- -1.966 1.304 0.559 RESID 152 (I): 1.272 -0.618 ----- 0.973 0.655 0.814 RESID 153 (H): -3.380 0.017 ----- 0.637 1.443 -0.494 RESID 154 (N): -0.486 -0.065 ----- 0.773 -0.391 -0.454 RESID 155 (C): 0.029 -0.027 ----- 2.591 -0.087 -0.007 RESID 156 (L): -4.902 0.075 ----- 0.239 -1.337 0.434 RESID 157 (K): 2.757 0.150 ----- 0.139 0.111 0.483 RESID 158 (N): -0.275 0.315 ----- -1.011 0.842 -0.260 RESID 159 (G): 0.752 ----- ----- 1.602 ----- 0.394 RESID 160 (E): 0.437 0.058 ----- -0.107 -0.103 0.423 RESID 161 (T): 1.192 0.147 ----- -0.495 0.702 0.584 DATA CS_STAT_INFO N RMS: 2.804 ppm Count: 152 Average Difference: 0.195 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 163 Average Difference: -0.060 +/- 0.324 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: 1.055 ppm Count: 157 Average Difference: -0.227 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 143 Average Difference: -0.229 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 152 Average Difference: -0.189 +/- 0.509 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 124.815 1.531 RESID 2 (A): HA 4.333 4.333 4.303 0.030 RESID 2 (A): CA 52.369 52.369 52.049 0.320 RESID 2 (A): CB 19.211 19.211 19.758 -0.547 RESID 2 (A): H 8.496 8.496 8.419 0.077 RESID 3 (A): N 123.719 123.719 126.022 -2.303 RESID 3 (A): HA 4.358 4.358 4.366 -0.008 RESID 3 (A): CA 52.242 52.242 51.814 0.428 RESID 3 (A): CB 19.113 19.113 19.226 -0.112 RESID 3 (A): H 8.331 8.331 8.257 0.074 RESID 4 (L): N 121.877 121.877 123.056 -1.179 RESID 4 (L): HA 4.422 4.422 4.402 0.020 RESID 4 (L): CA 54.163 54.163 54.560 -0.397 RESID 4 (L): CB 42.639 42.639 42.382 0.257 RESID 4 (L): H 8.202 8.202 8.441 -0.239 RESID 5 (A): N 128.382 128.382 125.976 2.406 RESID 5 (A): HA 4.584 4.584 4.436 0.148 RESID 5 (A): CA 50.456 50.456 50.929 -0.473 RESID 5 (A): CB 18.009 18.009 18.313 -0.304 RESID 5 (A): H 8.715 8.715 8.110 0.605 RESID 6 (P): HA 4.406 4.406 4.456 -0.050 RESID 6 (P): CA 62.812 62.812 62.797 0.015 RESID 6 (P): CB 32.353 32.353 32.502 -0.149 RESID 7 (L): N 122.373 122.373 122.679 -0.306 RESID 7 (L): HA 4.451 4.451 4.495 -0.044 RESID 7 (L): CA 53.208 53.208 52.600 0.608 RESID 7 (L): CB 41.141 41.141 41.675 -0.534 RESID 7 (L): H 8.382 8.382 8.155 0.227 RESID 9 (P): HA 4.330 4.330 4.268 0.062 RESID 9 (P): CA 62.985 62.985 63.698 -0.713 RESID 9 (P): CB 31.909 31.909 32.198 -0.289 RESID 10 (L): N 126.178 126.178 124.368 1.810 RESID 10 (L): HA 3.883 3.883 4.535 -0.652 RESID 10 (L): CA 53.354 53.354 52.173 1.181 RESID 10 (L): CB 43.252 43.252 43.169 0.083 RESID 10 (L): H 8.280 8.280 8.220 0.060 RESID 11 (P): HA 4.315 4.315 4.581 -0.266 RESID 11 (P): CA 62.223 62.223 62.130 0.093 RESID 11 (P): CB 32.582 32.582 32.621 -0.039 RESID 12 (A): N 128.470 128.470 125.532 2.938 RESID 12 (A): HA 4.047 4.047 4.043 0.004 RESID 12 (A): CA 55.389 55.389 54.836 0.553 RESID 12 (A): CB 18.135 18.135 18.721 -0.586 RESID 12 (A): H 8.938 8.938 8.614 0.324 RESID 13 (Q): N 115.179 115.179 116.319 -1.140 RESID 13 (Q): HA 4.167 4.167 4.111 0.056 RESID 13 (Q): CA 58.534 58.534 58.510 0.024 RESID 13 (Q): CB 28.423 28.423 28.767 -0.344 RESID 13 (Q): H 9.571 9.571 8.543 1.028 RESID 14 (F): N 117.183 117.183 116.032 1.151 RESID 14 (F): HA 4.989 4.989 4.617 0.372 RESID 14 (F): CA 52.458 52.458 55.297 -2.839 RESID 14 (F): CB 37.036 37.036 37.666 -0.630 RESID 14 (F): H 8.094 8.094 7.772 0.322 RESID 15 (K): N 121.716 121.716 122.659 -0.943 RESID 15 (K): HA 3.951 3.951 4.126 -0.175 RESID 15 (K): CA 60.431 60.431 59.581 0.850 RESID 15 (K): CB 32.349 32.349 32.354 -0.005 RESID 15 (K): H 7.479 7.479 8.054 -0.575 RESID 16 (S): N 111.152 111.152 114.756 -3.604 RESID 16 (S): HA 4.523 4.523 4.275 0.248 RESID 16 (S): CA 61.324 61.324 61.399 -0.075 RESID 16 (S): CB 63.099 63.099 63.264 -0.165 RESID 16 (S): H 8.789 8.789 8.526 0.263 RESID 17 (I): N 113.283 113.283 111.043 2.240 RESID 17 (I): HA 5.912 5.912 4.684 1.228 RESID 17 (I): CA 61.155 61.155 60.071 1.085 RESID 17 (I): CB 38.214 38.214 38.552 -0.338 RESID 17 (I): H 7.778 7.778 7.207 0.571 RESID 18 (Q): N 122.478 122.478 123.854 -1.376 RESID 18 (Q): HA 3.972 3.972 3.986 -0.014 RESID 18 (Q): CA 59.674 59.674 60.068 -0.394 RESID 18 (Q): CB 29.468 29.468 28.538 0.930 RESID 18 (Q): H 7.972 7.972 8.495 -0.523 RESID 19 (H): N 118.582 118.582 118.471 0.111 RESID 19 (H): HA 4.610 4.610 4.327 0.283 RESID 19 (H): CA 58.854 58.854 59.664 -0.810 RESID 19 (H): CB 29.788 29.788 29.811 -0.023 RESID 19 (H): H 9.382 9.382 8.454 0.928 RESID 20 (H): N 123.550 123.550 118.979 4.571 RESID 20 (H): HA 4.169 4.169 4.502 -0.333 RESID 20 (H): CA 62.437 62.437 59.878 2.559 RESID 20 (H): CB 30.509 30.509 29.942 0.567 RESID 20 (H): H 8.425 8.425 8.451 -0.026 RESID 21 (L): N 118.688 118.688 119.707 -1.019 RESID 21 (L): HA 4.225 4.225 4.120 0.105 RESID 21 (L): CA 57.862 57.862 58.777 -0.915 RESID 21 (L): CB 41.548 41.548 41.683 -0.135 RESID 21 (L): H 8.105 8.105 8.581 -0.476 RESID 22 (R): N 121.995 121.995 118.322 3.673 RESID 22 (R): HA 4.433 4.433 4.067 0.366 RESID 22 (R): CA 59.281 59.281 58.654 0.627 RESID 22 (R): CB 29.026 29.026 29.209 -0.183 RESID 22 (R): H 8.076 8.076 7.930 0.146 RESID 23 (T): N 117.608 117.608 116.369 1.239 RESID 23 (T): HA 4.490 4.490 3.918 0.572 RESID 23 (T): CA 67.059 67.059 66.213 0.846 RESID 23 (T): CB 68.440 68.440 68.152 0.288 RESID 23 (T): H 8.411 8.411 7.787 0.624 RESID 24 (A): N 126.197 126.197 124.557 1.640 RESID 24 (A): HA 4.074 4.074 4.024 0.050 RESID 24 (A): CA 56.594 56.594 55.176 1.417 RESID 24 (A): CB 19.221 19.221 18.122 1.099 RESID 24 (A): H 8.290 8.290 7.917 0.373 RESID 25 (Q): N 116.442 116.442 117.597 -1.155 RESID 25 (Q): HA 4.498 4.498 4.205 0.293 RESID 25 (Q): CA 58.438 58.438 58.809 -0.372 RESID 25 (Q): CB 28.774 28.774 28.294 0.480 RESID 25 (Q): H 7.836 7.836 8.367 -0.531 RESID 26 (E): N 118.281 118.281 118.592 -0.311 RESID 26 (E): HA 4.236 4.236 4.284 -0.048 RESID 26 (E): CA 58.339 58.339 58.435 -0.096 RESID 26 (E): CB 30.354 30.354 29.852 0.502 RESID 26 (E): H 8.580 8.580 7.730 0.850 RESID 27 (H): N 114.812 114.812 118.918 -4.106 RESID 27 (H): HA 4.460 4.460 4.393 0.067 RESID 27 (H): CA 59.441 59.441 57.540 1.901 RESID 27 (H): CB 29.285 29.285 28.934 0.351 RESID 27 (H): H 8.048 8.048 8.750 -0.702 RESID 28 (D): N 124.437 124.437 119.443 4.994 RESID 28 (D): HA 4.448 4.448 4.414 0.034 RESID 28 (D): CA 59.369 59.369 57.551 1.818 RESID 28 (D): CB 40.560 40.560 40.546 0.014 RESID 28 (D): H 7.765 7.765 8.738 -0.973 RESID 29 (K): N 113.627 113.627 116.900 -3.273 RESID 29 (K): HA 4.548 4.548 4.350 0.198 RESID 29 (K): CA 56.571 56.571 56.922 -0.351 RESID 29 (K): CB 32.953 32.953 32.669 0.284 RESID 29 (K): H 8.256 8.256 7.708 0.548 RESID 30 (R): N 117.650 117.650 119.687 -2.037 RESID 30 (R): HA 4.339 4.339 4.185 0.154 RESID 30 (R): CA 58.357 58.357 58.008 0.349 RESID 30 (R): H 7.785 7.785 7.616 0.169 RESID 31 (D): N 112.102 112.102 116.808 -4.706 RESID 31 (D): HA 4.951 4.951 5.093 -0.142 RESID 31 (D): CA 52.436 52.436 51.857 0.579 RESID 31 (D): CB 40.928 40.928 43.939 -3.011 RESID 31 (D): H 8.843 8.843 8.363 0.480 RESID 32 (P): HA 4.506 4.506 4.519 -0.013 RESID 32 (P): CA 64.259 64.259 64.974 -0.715 RESID 32 (P): CB 33.084 33.084 32.330 0.754 RESID 33 (V): N 117.641 117.641 120.090 -2.449 RESID 33 (V): HA 3.591 3.591 3.702 -0.111 RESID 33 (V): CA 66.731 66.731 66.027 0.704 RESID 33 (V): CB 31.200 31.200 31.190 0.010 RESID 33 (V): H 7.787 7.787 7.955 -0.168 RESID 34 (V): N 120.765 120.765 119.083 1.682 RESID 34 (V): HA 3.645 3.645 3.824 -0.179 RESID 34 (V): CA 67.229 67.229 66.484 0.745 RESID 34 (V): CB 32.648 32.648 30.851 1.797 RESID 34 (V): H 7.320 7.320 7.903 -0.583 RESID 35 (A): N 121.881 121.881 123.264 -1.383 RESID 35 (A): HA 4.005 4.005 4.050 -0.045 RESID 35 (A): CA 56.220 56.220 55.310 0.910 RESID 35 (A): CB 19.486 19.486 18.304 1.182 RESID 35 (A): H 8.194 8.194 7.904 0.290 RESID 36 (Y): N 118.346 118.346 120.440 -2.094 RESID 36 (Y): HA 3.910 3.910 4.023 -0.113 RESID 36 (Y): CA 62.396 62.396 62.528 -0.132 RESID 36 (Y): CB 38.342 38.342 38.543 -0.201 RESID 36 (Y): H 8.369 8.369 8.424 -0.055 RESID 37 (Y): N 117.043 117.043 117.923 -0.880 RESID 37 (Y): HA 4.177 4.177 4.102 0.075 RESID 37 (Y): CA 64.321 64.321 61.946 2.375 RESID 37 (Y): CB 37.735 37.735 38.112 -0.377 RESID 37 (Y): H 8.279 8.279 7.979 0.300 RESID 38 (C): N 116.909 116.909 118.759 -1.850 RESID 38 (C): HA 4.485 4.485 4.170 0.315 RESID 38 (C): CA 64.576 64.576 63.959 0.617 RESID 38 (C): CB 28.156 28.156 26.433 1.723 RESID 38 (C): H 8.788 8.788 8.812 -0.024 RESID 39 (R): N 117.357 117.357 119.578 -2.221 RESID 39 (R): HA 3.921 3.921 4.095 -0.174 RESID 39 (R): CA 60.531 60.531 58.897 1.634 RESID 39 (R): CB 30.641 30.641 29.372 1.270 RESID 39 (R): H 7.211 7.211 8.071 -0.860 RESID 40 (L): N 123.460 123.460 121.143 2.317 RESID 40 (L): HA 3.948 3.948 3.885 0.063 RESID 40 (L): CA 58.432 58.432 58.377 0.055 RESID 40 (L): CB 42.217 42.217 41.667 0.550 RESID 40 (L): H 8.486 8.486 7.541 0.945 RESID 41 (Y): N 118.896 118.896 120.169 -1.273 RESID 41 (Y): HA 3.858 3.858 3.869 -0.011 RESID 41 (Y): CA 61.847 61.847 61.761 0.086 RESID 41 (Y): CB 39.234 39.234 37.864 1.370 RESID 41 (Y): H 8.676 8.676 8.441 0.235 RESID 42 (A): N 123.872 123.872 121.446 2.426 RESID 42 (A): HA 3.628 3.628 3.542 0.086 RESID 42 (A): CA 55.368 55.368 54.904 0.464 RESID 42 (A): CB 18.565 18.565 18.067 0.498 RESID 42 (A): H 8.070 8.070 7.907 0.163 RESID 43 (M): N 118.257 118.257 119.345 -1.088 RESID 43 (M): HA 3.817 3.817 3.915 -0.098 RESID 43 (M): CA 59.088 59.088 59.744 -0.656 RESID 43 (M): CB 32.378 32.378 32.639 -0.261 RESID 43 (M): H 8.543 8.543 8.377 0.166 RESID 44 (Q): N 117.033 117.033 117.764 -0.731 RESID 44 (Q): HA 3.906 3.906 3.911 -0.005 RESID 44 (Q): CA 59.250 59.250 59.150 0.100 RESID 44 (Q): CB 28.186 28.186 28.755 -0.569 RESID 44 (Q): H 8.484 8.484 8.478 0.006 RESID 45 (T): N 116.654 116.654 116.695 -0.041 RESID 45 (T): HA 3.606 3.606 3.805 -0.199 RESID 45 (T): CA 66.719 66.719 66.990 -0.271 RESID 45 (T): CB 67.811 67.811 68.012 -0.201 RESID 45 (T): H 8.073 8.073 7.936 0.137 RESID 46 (G): N 110.188 110.188 109.897 0.291 RESID 46 (G): CA 47.011 47.011 47.331 -0.320 RESID 46 (G): H 8.546 8.546 8.570 -0.024 RESID 47 (M): N 118.306 118.306 118.468 -0.162 RESID 47 (M): HA 3.989 3.989 4.487 -0.498 RESID 47 (M): CA 58.344 58.344 57.624 0.720 RESID 47 (M): CB 32.901 32.901 32.046 0.855 RESID 47 (M): H 8.279 8.279 7.876 0.403 RESID 48 (K): N 117.055 117.055 119.373 -2.318 RESID 48 (K): HA 4.133 4.133 3.999 0.134 RESID 48 (K): CA 58.197 58.197 58.325 -0.128 RESID 48 (K): H 7.105 7.105 7.420 -0.315 RESID 49 (I): N 121.121 121.121 117.745 3.376 RESID 49 (I): HA 3.844 3.844 3.729 0.115 RESID 49 (I): CA 64.961 64.961 63.784 1.177 RESID 49 (I): CB 39.355 39.355 38.300 1.055 RESID 49 (I): H 7.723 7.723 8.042 -0.319 RESID 50 (D): N 116.248 116.248 115.756 0.492 RESID 50 (D): HA 4.615 4.615 4.857 -0.242 RESID 50 (D): CA 55.584 55.584 53.845 1.739 RESID 50 (D): CB 41.211 41.211 42.857 -1.646 RESID 50 (D): H 8.311 8.311 7.923 0.388 RESID 51 (S): N 116.148 116.148 110.086 6.062 RESID 51 (S): HA 4.694 4.694 4.373 0.321 RESID 51 (S): CA 56.735 56.735 58.919 -2.184 RESID 51 (S): CB 64.438 64.438 62.472 1.966 RESID 51 (S): H 8.533 8.533 8.326 0.207 RESID 52 (K): N 122.414 122.414 122.668 -0.254 RESID 52 (K): HA 4.563 4.563 4.117 0.446 RESID 52 (K): CA 57.200 57.200 57.936 -0.736 RESID 52 (K): CB 35.575 35.575 32.542 3.033 RESID 52 (K): H 9.064 9.064 8.214 0.850 RESID 53 (T): N 122.347 122.347 115.980 6.367 RESID 53 (T): HA 4.403 4.403 4.389 0.014 RESID 53 (T): CA 61.945 61.945 61.108 0.837 RESID 53 (T): CB 68.434 68.434 69.500 -1.066 RESID 53 (T): H 9.516 9.516 7.856 1.660 RESID 54 (P): HA 4.178 4.178 4.202 -0.024 RESID 54 (P): CA 67.090 67.090 65.385 1.705 RESID 54 (P): CB 31.950 31.950 31.857 0.094 RESID 55 (E): N 116.800 116.800 117.888 -1.088 RESID 55 (E): HA 4.153 4.153 3.962 0.191 RESID 55 (E): CA 60.231 60.231 59.319 0.911 RESID 55 (E): CB 29.050 29.050 28.966 0.084 RESID 55 (E): H 9.503 9.503 8.164 1.339 RESID 56 (C): N 119.390 119.390 118.637 0.753 RESID 56 (C): HA 3.884 3.884 3.943 -0.059 RESID 56 (C): CA 63.432 63.432 61.583 1.849 RESID 56 (C): CB 27.203 27.203 26.702 0.501 RESID 56 (C): H 7.250 7.250 7.701 -0.451 RESID 57 (R): N 120.006 120.006 121.657 -1.651 RESID 57 (R): HA 4.005 4.005 3.905 0.100 RESID 57 (R): CA 60.296 60.296 60.434 -0.138 RESID 57 (R): CB 29.909 29.909 29.976 -0.067 RESID 57 (R): H 8.360 8.360 7.845 0.515 RESID 58 (K): N 119.411 119.411 118.563 0.848 RESID 58 (K): HA 4.184 4.184 4.075 0.109 RESID 58 (K): CA 59.371 59.371 59.067 0.304 RESID 58 (K): H 8.514 8.514 7.738 0.776 RESID 59 (F): N 120.238 120.238 120.439 -0.201 RESID 59 (F): HA 3.867 3.867 4.141 -0.274 RESID 59 (F): CA 63.358 63.358 61.660 1.698 RESID 59 (F): CB 39.924 39.924 39.144 0.780 RESID 59 (F): H 7.830 7.830 7.679 0.151 RESID 60 (L): N 117.422 117.422 119.480 -2.058 RESID 60 (L): HA 4.110 4.110 3.846 0.264 RESID 60 (L): CA 58.092 58.092 58.335 -0.243 RESID 60 (L): CB 41.629 41.629 41.560 0.069 RESID 60 (L): H 8.803 8.803 9.076 -0.273 RESID 61 (S): N 114.937 114.937 116.026 -1.089 RESID 61 (S): HA 4.312 4.312 3.999 0.313 RESID 61 (S): CA 62.010 62.010 61.869 0.141 RESID 61 (S): CB 62.924 62.924 62.872 0.052 RESID 61 (S): H 8.247 8.247 8.255 -0.008 RESID 62 (K): N 120.425 120.425 121.698 -1.273 RESID 62 (K): HA 4.286 4.286 4.027 0.259 RESID 62 (K): CA 57.325 57.325 58.497 -1.172 RESID 62 (K): CB 31.077 31.077 32.084 -1.007 RESID 62 (K): H 7.662 7.662 7.465 0.197 RESID 63 (L): N 123.769 123.769 121.758 2.011 RESID 63 (L): HA 4.058 4.058 4.020 0.038 RESID 63 (L): CA 58.024 58.024 57.826 0.198 RESID 63 (L): CB 41.483 41.483 41.620 -0.136 RESID 63 (L): H 8.345 8.345 7.705 0.640 RESID 64 (M): N 121.079 121.079 119.231 1.848 RESID 64 (M): HA 4.262 4.262 4.041 0.221 RESID 64 (M): CA 58.948 58.948 59.216 -0.268 RESID 64 (M): CB 31.917 31.917 32.259 -0.342 RESID 64 (M): H 8.722 8.722 8.790 -0.068 RESID 65 (D): N 119.362 119.362 119.963 -0.601 RESID 65 (D): HA 4.506 4.506 4.323 0.183 RESID 65 (D): CA 57.689 57.689 57.370 0.319 RESID 65 (D): CB 40.221 40.221 40.875 -0.654 RESID 65 (D): H 7.984 7.984 8.188 -0.204 RESID 66 (Q): N 120.230 120.230 119.236 0.994 RESID 66 (Q): HA 4.207 4.207 4.004 0.203 RESID 66 (Q): CA 60.143 60.143 59.110 1.033 RESID 66 (Q): CB 28.524 28.524 28.834 -0.310 RESID 66 (Q): H 7.838 7.838 8.009 -0.171 RESID 67 (L): N 120.442 120.442 120.385 0.057 RESID 67 (L): HA 4.012 4.012 3.879 0.133 RESID 67 (L): CA 59.069 59.069 58.233 0.836 RESID 67 (L): CB 42.386 42.386 41.754 0.632 RESID 67 (L): H 8.453 8.453 7.800 0.653 RESID 68 (E): N 118.525 118.525 118.586 -0.061 RESID 68 (E): HA 4.134 4.134 3.960 0.174 RESID 68 (E): CA 59.336 59.336 59.580 -0.244 RESID 68 (E): CB 29.597 29.597 29.406 0.191 RESID 68 (E): H 8.679 8.679 7.907 0.772 RESID 69 (A): N 122.693 122.693 123.165 -0.472 RESID 69 (A): HA 4.258 4.258 4.027 0.231 RESID 69 (A): CA 55.177 55.177 55.418 -0.241 RESID 69 (A): CB 18.333 18.333 18.564 -0.230 RESID 69 (A): H 8.013 8.013 8.437 -0.424 RESID 70 (L): N 120.569 120.569 119.772 0.797 RESID 70 (L): HA 4.146 4.146 4.006 0.140 RESID 70 (L): CA 58.103 58.103 57.802 0.301 RESID 70 (L): CB 42.883 42.883 40.937 1.946 RESID 70 (L): H 8.646 8.646 8.709 -0.063 RESID 71 (K): N 119.846 119.846 119.397 0.449 RESID 71 (K): HA 3.571 3.571 3.748 -0.177 RESID 71 (K): CA 60.476 60.476 59.938 0.538 RESID 71 (K): CB 32.353 32.353 32.211 0.142 RESID 71 (K): H 8.729 8.729 7.920 0.809 RESID 72 (K): N 117.690 117.690 118.323 -0.633 RESID 72 (K): HA 4.126 4.126 3.988 0.138 RESID 72 (K): CA 59.154 59.154 59.308 -0.154 RESID 72 (K): CB 32.415 32.415 32.342 0.073 RESID 72 (K): H 7.767 7.767 7.582 0.185 RESID 73 (Q): N 119.383 119.383 117.170 2.213 RESID 73 (Q): HA 4.147 4.147 4.073 0.074 RESID 73 (Q): CA 58.372 58.372 58.121 0.251 RESID 73 (Q): CB 29.262 29.262 29.033 0.229 RESID 73 (Q): H 7.946 7.946 7.635 0.311 RESID 74 (L): N 118.505 118.505 116.865 1.640 RESID 74 (L): HA 4.395 4.395 4.162 0.233 RESID 74 (L): CA 55.288 55.288 55.741 -0.453 RESID 74 (L): CB 42.513 42.513 42.539 -0.026 RESID 74 (L): H 8.173 8.173 7.802 0.371 RESID 75 (G): N 106.607 106.607 106.412 0.195 RESID 75 (G): CA 47.340 47.340 46.954 0.386 RESID 75 (G): H 7.533 7.533 8.532 -0.999 RESID 76 (D): N 121.814 121.814 123.520 -1.706 RESID 76 (D): HA 4.655 4.655 4.595 0.060 RESID 76 (D): CA 53.570 53.570 53.893 -0.323 RESID 76 (D): CB 39.889 39.889 42.187 -2.298 RESID 76 (D): H 8.452 8.452 8.007 0.445 RESID 77 (N): N 121.467 121.467 119.787 1.680 RESID 77 (N): HA 4.637 4.637 4.282 0.355 RESID 77 (N): CA 53.717 53.717 53.791 -0.074 RESID 77 (N): CB 40.020 40.020 38.148 1.872 RESID 77 (N): H 7.848 7.848 8.289 -0.441 RESID 78 (E): N 129.554 129.554 125.377 4.177 RESID 78 (E): HA 4.352 4.352 3.859 0.493 RESID 78 (E): CA 59.186 59.186 59.853 -0.667 RESID 78 (E): CB 29.977 29.977 29.580 0.397 RESID 78 (E): H 9.385 9.385 8.924 0.461 RESID 79 (A): N 116.820 116.820 120.451 -3.631 RESID 79 (A): HA 4.206 4.206 4.062 0.144 RESID 79 (A): CA 53.511 53.511 55.006 -1.495 RESID 79 (A): CB 19.520 19.520 18.349 1.171 RESID 79 (A): H 8.389 8.389 8.162 0.227 RESID 80 (I): N 116.487 116.487 114.849 1.638 RESID 80 (I): HA 4.129 4.129 4.049 0.080 RESID 80 (I): CA 60.006 60.006 61.929 -1.923 RESID 80 (I): CB 36.781 36.781 37.958 -1.177 RESID 80 (I): H 7.951 7.951 8.314 -0.363 RESID 81 (T): N 110.780 110.780 111.923 -1.143 RESID 81 (T): HA 4.208 4.208 4.134 0.074 RESID 81 (T): CA 63.835 63.835 63.483 0.352 RESID 81 (T): CB 69.113 69.113 68.870 0.243 RESID 81 (T): H 7.955 7.955 8.231 -0.276 RESID 82 (Q): N 120.791 120.791 120.508 0.283 RESID 82 (Q): HA 4.874 4.874 4.617 0.257 RESID 82 (Q): CA 54.361 54.361 55.206 -0.845 RESID 82 (Q): CB 29.383 29.383 31.378 -1.995 RESID 82 (Q): H 8.159 8.159 7.780 0.379 RESID 83 (E): N 127.358 127.358 123.349 4.009 RESID 83 (E): HA 4.176 4.176 4.282 -0.106 RESID 83 (E): CA 61.030 61.030 59.060 1.970 RESID 83 (E): CB 29.651 29.651 29.596 0.055 RESID 83 (E): H 9.282 9.282 8.996 0.286 RESID 84 (I): N 115.972 115.972 119.782 -3.810 RESID 84 (I): HA 3.920 3.920 3.803 0.117 RESID 84 (I): CA 64.273 64.273 64.486 -0.213 RESID 84 (I): CB 38.074 38.074 37.576 0.498 RESID 84 (I): H 8.577 8.577 7.739 0.838 RESID 85 (V): N 123.717 123.717 119.932 3.785 RESID 85 (V): HA 3.845 3.845 3.829 0.016 RESID 85 (V): CA 65.540 65.540 64.689 0.852 RESID 85 (V): CB 31.414 31.414 31.437 -0.023 RESID 85 (V): H 7.145 7.145 7.571 -0.426 RESID 86 (G): N 110.749 110.749 108.056 2.693 RESID 86 (G): CA 49.517 49.517 47.876 1.641 RESID 86 (G): H 8.315 8.315 8.151 0.164 RESID 87 (C): N 121.499 121.499 119.781 1.718 RESID 87 (C): HA 2.875 2.875 4.020 -1.145 RESID 87 (C): CA 62.096 62.096 62.454 -0.358 RESID 87 (C): CB 26.140 26.140 27.253 -1.113 RESID 87 (C): H 8.177 8.177 8.203 -0.026 RESID 88 (A): N 119.962 119.962 123.849 -3.887 RESID 88 (A): HA 4.214 4.214 4.141 0.073 RESID 88 (A): CA 55.189 55.189 54.707 0.482 RESID 88 (A): CB 18.014 18.014 18.116 -0.102 RESID 88 (A): H 7.286 7.286 7.764 -0.478 RESID 89 (H): N 117.921 117.921 118.837 -0.916 RESID 89 (H): HA 4.287 4.287 4.359 -0.072 RESID 89 (H): CA 59.641 59.641 59.983 -0.342 RESID 89 (H): CB 30.410 30.410 30.046 0.364 RESID 89 (H): H 8.325 8.325 8.208 0.117 RESID 90 (L): N 121.412 121.412 119.996 1.416 RESID 90 (L): HA 4.064 4.064 3.951 0.113 RESID 90 (L): CA 57.801 57.801 58.380 -0.579 RESID 90 (L): CB 41.316 41.316 41.903 -0.587 RESID 90 (L): H 8.341 8.341 7.947 0.394 RESID 91 (E): N 119.299 119.299 119.186 0.113 RESID 91 (E): HA 4.016 4.016 3.897 0.119 RESID 91 (E): CA 60.265 60.265 59.967 0.298 RESID 91 (E): CB 29.908 29.908 29.192 0.716 RESID 91 (E): H 9.299 9.299 8.149 1.150 RESID 92 (N): N 116.910 116.910 118.577 -1.667 RESID 92 (N): HA 4.520 4.520 4.390 0.130 RESID 92 (N): CA 56.620 56.620 56.596 0.024 RESID 92 (N): CB 38.886 38.886 38.616 0.270 RESID 92 (N): H 8.361 8.361 7.817 0.544 RESID 93 (Y): N 121.457 121.457 121.280 0.177 RESID 93 (Y): HA 4.371 4.371 4.020 0.351 RESID 93 (Y): CA 61.016 61.016 62.189 -1.173 RESID 93 (Y): CB 39.268 39.268 38.449 0.819 RESID 93 (Y): H 7.995 7.995 8.058 -0.063 RESID 94 (A): N 120.152 120.152 122.027 -1.875 RESID 94 (A): HA 3.917 3.917 4.026 -0.109 RESID 94 (A): CA 55.296 55.296 55.409 -0.113 RESID 94 (A): CB 18.309 18.309 18.469 -0.160 RESID 94 (A): H 8.983 8.983 8.409 0.574 RESID 95 (L): N 117.598 117.598 118.979 -1.381 RESID 95 (L): HA 4.232 4.232 3.999 0.233 RESID 95 (L): CA 57.992 57.992 58.096 -0.104 RESID 95 (L): CB 41.461 41.461 40.718 0.743 RESID 95 (L): H 8.309 8.309 8.654 -0.345 RESID 96 (K): N 119.790 119.790 120.150 -0.360 RESID 96 (K): HA 4.057 4.057 3.918 0.139 RESID 96 (K): CA 59.978 59.978 59.597 0.381 RESID 96 (K): CB 31.920 31.920 32.231 -0.311 RESID 96 (K): H 8.083 8.083 8.114 -0.031 RESID 97 (M): N 119.736 119.736 117.544 2.192 RESID 97 (M): HA 4.041 4.041 4.165 -0.124 RESID 97 (M): CA 59.181 59.181 58.078 1.103 RESID 97 (M): CB 33.036 33.036 32.098 0.938 RESID 97 (M): H 7.736 7.736 7.749 -0.013 RESID 98 (F): N 119.251 119.251 122.367 -3.116 RESID 98 (F): HA 3.811 3.811 4.064 -0.253 RESID 98 (F): CA 62.271 62.271 61.707 0.564 RESID 98 (F): CB 40.160 40.160 39.172 0.988 RESID 98 (F): H 8.706 8.706 8.619 0.087 RESID 99 (L): N 118.464 118.464 119.693 -1.229 RESID 99 (L): HA 4.064 4.064 4.100 -0.036 RESID 99 (L): CA 57.564 57.564 57.745 -0.181 RESID 99 (L): CB 41.710 41.710 40.479 1.231 RESID 99 (L): H 9.323 9.323 8.807 0.516 RESID 100 (Y): N 120.199 120.199 120.318 -0.119 RESID 100 (Y): HA 4.366 4.366 3.894 0.472 RESID 100 (Y): CA 60.965 60.965 61.815 -0.850 RESID 100 (Y): CB 37.390 37.390 37.756 -0.366 RESID 100 (Y): H 7.939 7.939 8.045 -0.106 RESID 101 (A): N 122.884 122.884 120.895 1.989 RESID 101 (A): HA 3.025 3.025 3.648 -0.623 RESID 101 (A): CA 55.262 55.262 54.117 1.145 RESID 101 (A): CB 15.604 15.604 17.725 -2.121 RESID 101 (A): H 7.133 7.133 7.414 -0.281 RESID 102 (D): N 117.546 117.546 119.090 -1.544 RESID 102 (D): HA 4.427 4.427 4.224 0.203 RESID 102 (D): CA 57.221 57.221 57.525 -0.304 RESID 102 (D): CB 43.840 43.840 40.077 3.763 RESID 102 (D): H 8.590 8.590 8.028 0.562 RESID 103 (N): N 116.831 116.831 118.558 -1.727 RESID 103 (N): HA 4.432 4.432 4.384 0.048 RESID 103 (N): CA 55.855 55.855 55.934 -0.079 RESID 103 (N): CB 37.953 37.953 38.109 -0.156 RESID 103 (N): H 8.722 8.722 8.484 0.238 RESID 104 (E): N 120.391 120.391 120.112 0.279 RESID 104 (E): HA 3.787 3.787 3.814 -0.027 RESID 104 (E): CA 59.340 59.340 59.122 0.218 RESID 104 (E): CB 28.841 28.841 29.259 -0.418 RESID 104 (E): H 7.825 7.825 7.645 0.180 RESID 105 (D): N 119.820 119.820 120.368 -0.548 RESID 105 (D): HA 3.975 3.975 4.092 -0.117 RESID 105 (D): CA 58.262 58.262 57.013 1.249 RESID 105 (D): CB 44.029 44.029 40.910 3.119 RESID 105 (D): H 8.359 8.359 8.127 0.232 RESID 106 (R): N 115.698 115.698 119.535 -3.837 RESID 106 (R): HA 3.909 3.909 4.043 -0.134 RESID 106 (R): CA 59.888 59.888 58.387 1.501 RESID 106 (R): H 8.700 8.700 8.133 0.567 RESID 107 (A): N 120.089 120.089 117.904 2.185 RESID 107 (A): HA 4.379 4.379 4.115 0.264 RESID 107 (A): CA 51.704 51.704 52.458 -0.754 RESID 107 (A): CB 19.049 19.049 18.668 0.381 RESID 107 (A): H 7.473 7.473 7.716 -0.243 RESID 108 (G): N 109.182 109.182 105.184 3.998 RESID 108 (G): CA 45.983 45.983 44.895 1.088 RESID 108 (G): H 8.092 8.092 7.367 0.725 RESID 109 (R): N 121.494 121.494 119.971 1.523 RESID 109 (R): HA 4.215 4.215 4.398 -0.183 RESID 109 (R): CA 55.649 55.649 53.657 1.992 RESID 109 (R): H 7.798 7.798 7.939 -0.141 RESID 110 (F): N 119.600 119.600 122.298 -2.698 RESID 110 (F): HA 5.102 5.102 4.506 0.596 RESID 110 (F): CA 55.322 55.322 57.315 -1.993 RESID 110 (F): CB 40.163 40.163 40.811 -0.648 RESID 110 (F): H 7.636 7.636 8.196 -0.560 RESID 111 (H): N 117.261 117.261 120.047 -2.786 RESID 111 (H): HA 4.850 4.850 4.769 0.081 RESID 111 (H): CA 54.588 54.588 55.004 -0.416 RESID 111 (H): CB 32.221 32.221 32.778 -0.557 RESID 111 (H): H 7.089 7.089 8.014 -0.925 RESID 113 (N): HA 4.759 4.759 4.481 0.278 RESID 113 (N): CA 56.625 56.625 55.901 0.724 RESID 113 (N): CB 36.920 36.920 37.511 -0.592 RESID 114 (M): N 120.286 120.286 120.899 -0.613 RESID 114 (M): HA 4.556 4.556 4.108 0.448 RESID 114 (M): CA 57.832 57.832 59.373 -1.541 RESID 114 (M): H 8.521 8.521 7.527 0.994 RESID 115 (I): N 125.816 125.816 120.553 5.263 RESID 115 (I): HA 3.791 3.791 3.781 0.010 RESID 115 (I): CA 67.341 67.341 65.323 2.018 RESID 115 (I): CB 39.069 39.069 37.441 1.628 RESID 115 (I): H 7.778 7.778 7.632 0.146 RESID 116 (K): N 117.474 117.474 119.661 -2.187 RESID 116 (K): HA 3.734 3.734 4.060 -0.326 RESID 116 (K): CA 60.400 60.400 59.287 1.113 RESID 116 (K): CB 31.856 31.856 31.836 0.020 RESID 116 (K): H 8.663 8.663 7.826 0.837 RESID 117 (S): N 115.669 115.669 116.304 -0.635 RESID 117 (S): H 7.715 7.715 8.422 -0.707 RESID 118 (F): N 121.886 121.886 120.864 1.022 RESID 118 (F): HA 4.514 4.514 4.285 0.229 RESID 118 (F): CA 62.879 62.879 62.228 0.651 RESID 118 (F): CB 39.266 39.266 38.516 0.750 RESID 118 (F): H 8.230 8.230 7.788 0.442 RESID 119 (Y): N 118.504 118.504 120.522 -2.018 RESID 119 (Y): HA 3.946 3.946 4.051 -0.105 RESID 119 (Y): CA 62.191 62.191 62.278 -0.087 RESID 119 (Y): CB 39.192 39.192 38.450 0.742 RESID 119 (Y): H 8.610 8.610 8.475 0.135 RESID 120 (T): N 118.790 118.790 116.309 2.481 RESID 120 (T): HA 3.829 3.829 3.939 -0.110 RESID 120 (T): CA 67.019 67.019 66.286 0.733 RESID 120 (T): CB 68.307 68.307 68.166 0.141 RESID 120 (T): H 9.603 9.603 8.878 0.725 RESID 121 (A): N 124.820 124.820 123.339 1.481 RESID 121 (A): HA 4.146 4.146 3.976 0.170 RESID 121 (A): CA 56.706 56.706 55.452 1.254 RESID 121 (A): CB 17.446 17.446 18.095 -0.649 RESID 121 (A): H 8.765 8.765 8.503 0.262 RESID 122 (S): N 112.303 112.303 114.934 -2.631 RESID 122 (S): HA 4.042 4.042 4.157 -0.115 RESID 122 (S): CA 62.995 62.995 60.907 2.088 RESID 122 (S): CB 62.844 62.844 62.929 -0.085 RESID 122 (S): H 7.889 7.889 7.594 0.295 RESID 123 (L): N 122.323 122.323 123.565 -1.242 RESID 123 (L): HA 4.273 4.273 4.287 -0.014 RESID 123 (L): CA 57.150 57.150 57.688 -0.538 RESID 123 (L): CB 41.471 41.471 41.423 0.048 RESID 123 (L): H 7.263 7.263 7.356 -0.093 RESID 124 (L): N 117.951 117.951 119.769 -1.818 RESID 124 (L): HA 4.060 4.060 3.885 0.175 RESID 124 (L): CA 57.401 57.401 58.146 -0.745 RESID 124 (L): CB 42.545 42.545 41.649 0.896 RESID 124 (L): H 8.538 8.538 7.901 0.637 RESID 125 (I): N 119.017 119.017 120.001 -0.984 RESID 125 (I): HA 3.801 3.801 3.525 0.276 RESID 125 (I): CA 65.698 65.698 65.638 0.060 RESID 125 (I): CB 37.270 37.270 37.454 -0.184 RESID 125 (I): H 8.046 8.046 7.822 0.224 RESID 126 (D): N 118.234 118.234 120.453 -2.219 RESID 126 (D): HA 4.251 4.251 4.346 -0.096 RESID 126 (D): CA 58.091 58.091 57.128 0.963 RESID 126 (D): CB 39.578 39.578 39.896 -0.318 RESID 126 (D): H 7.587 7.587 7.693 -0.106 RESID 127 (V): N 120.428 120.428 118.872 1.556 RESID 127 (V): HA 3.079 3.079 3.603 -0.524 RESID 127 (V): CA 65.777 65.777 65.565 0.212 RESID 127 (V): CB 30.642 30.642 31.351 -0.709 RESID 127 (V): H 7.492 7.492 7.473 0.019 RESID 128 (I): N 119.350 119.350 118.367 0.983 RESID 128 (I): HA 3.975 3.975 4.013 -0.038 RESID 128 (I): CA 64.531 64.531 64.849 -0.318 RESID 128 (I): CB 38.151 38.151 38.303 -0.152 RESID 128 (I): H 7.749 7.749 7.708 0.041 RESID 129 (T): N 113.979 113.979 116.091 -2.112 RESID 129 (T): HA 4.818 4.818 3.961 0.857 RESID 129 (T): CA 65.023 65.023 66.055 -1.032 RESID 129 (T): CB 70.083 70.083 68.169 1.914 RESID 129 (T): H 7.994 7.994 8.603 -0.609 RESID 130 (V): N 119.435 119.435 119.107 0.328 RESID 130 (V): HA 4.139 4.139 3.630 0.509 RESID 130 (V): CA 64.513 64.513 64.962 -0.449 RESID 130 (V): CB 31.649 31.649 29.915 1.734 RESID 130 (V): H 8.536 8.536 7.618 0.918 RESID 131 (F): N 117.565 117.565 120.305 -2.740 RESID 131 (F): HA 4.675 4.675 4.300 0.375 RESID 131 (F): CA 58.131 58.131 60.188 -2.057 RESID 131 (F): CB 39.403 39.403 39.406 -0.003 RESID 131 (F): H 7.821 7.821 8.161 -0.340 RESID 132 (G): N 107.218 107.218 105.642 1.576 RESID 132 (G): CA 44.233 44.233 44.889 -0.656 RESID 132 (G): H 7.576 7.576 7.878 -0.302 RESID 133 (E): N 119.474 119.474 120.663 -1.189 RESID 133 (E): HA 4.199 4.199 4.502 -0.303 RESID 133 (E): CA 56.813 56.813 55.456 1.357 RESID 133 (E): CB 30.297 30.297 30.071 0.226 RESID 133 (E): H 8.361 8.361 8.228 0.133 RESID 134 (L): N 122.290 122.290 122.926 -0.636 RESID 134 (L): HA 4.444 4.444 4.515 -0.071 RESID 134 (L): CA 54.495 54.495 54.496 -0.001 RESID 134 (L): CB 43.785 43.785 40.285 3.500 RESID 134 (L): H 8.526 8.526 8.091 0.435 RESID 135 (T): N 112.393 112.393 116.383 -3.990 RESID 135 (T): HA 4.347 4.347 4.504 -0.157 RESID 135 (T): CA 60.862 60.862 60.078 0.784 RESID 135 (T): CB 70.829 70.829 71.211 -0.382 RESID 135 (T): H 8.346 8.346 7.804 0.542 RESID 136 (D): N 121.170 121.170 126.750 -5.580 RESID 136 (D): HA 4.295 4.295 4.209 0.086 RESID 136 (D): CA 57.765 57.765 58.064 -0.299 RESID 136 (D): CB 40.635 40.635 40.476 0.159 RESID 136 (D): H 8.885 8.885 8.948 -0.063 RESID 137 (E): N 118.293 118.293 119.006 -0.713 RESID 137 (E): HA 3.700 3.700 3.675 0.025 RESID 137 (E): CA 59.591 59.591 59.586 0.005 RESID 137 (E): CB 29.498 29.498 29.295 0.203 RESID 137 (E): H 8.387 8.387 7.907 0.480 RESID 138 (N): N 117.938 117.938 118.535 -0.597 RESID 138 (N): HA 4.401 4.401 4.495 -0.094 RESID 138 (N): CA 56.040 56.040 56.016 0.024 RESID 138 (N): CB 38.843 38.843 37.801 1.042 RESID 138 (N): H 7.610 7.610 7.876 -0.266 RESID 139 (V): N 121.432 121.432 121.239 0.193 RESID 139 (V): HA 3.475 3.475 3.512 -0.037 RESID 139 (V): CA 67.405 67.405 66.981 0.424 RESID 139 (V): CB 31.989 31.989 31.488 0.501 RESID 139 (V): H 8.306 8.306 7.743 0.563 RESID 140 (K): N 120.257 120.257 120.099 0.158 RESID 140 (K): HA 4.114 4.114 3.865 0.249 RESID 140 (K): CA 59.645 59.645 59.817 -0.172 RESID 140 (K): CB 32.378 32.378 32.189 0.189 RESID 140 (K): H 8.025 8.025 8.120 -0.095 RESID 141 (H): N 118.489 118.489 118.150 0.339 RESID 141 (H): HA 3.960 3.960 4.287 -0.327 RESID 141 (H): CA 57.357 57.357 59.294 -1.937 RESID 141 (H): CB 28.293 28.293 29.832 -1.539 RESID 141 (H): H 8.499 8.499 8.026 0.473 RESID 142 (R): N 119.907 119.907 120.198 -0.291 RESID 142 (R): HA 3.787 3.787 3.994 -0.207 RESID 142 (R): CA 60.931 60.931 59.627 1.304 RESID 142 (R): H 8.600 8.600 8.648 -0.048 RESID 143 (K): N 118.992 118.992 118.881 0.111 RESID 143 (K): HA 4.120 4.120 4.070 0.050 RESID 143 (K): CA 60.124 60.124 59.622 0.502 RESID 143 (K): CB 32.992 32.992 32.394 0.598 RESID 143 (K): H 8.052 8.052 8.118 -0.066 RESID 144 (Y): N 119.935 119.935 120.578 -0.643 RESID 144 (Y): HA 4.372 4.372 4.330 0.042 RESID 144 (Y): CA 62.918 62.918 61.517 1.401 RESID 144 (Y): CB 40.011 40.011 38.715 1.296 RESID 144 (Y): H 8.228 8.228 8.105 0.123 RESID 145 (A): N 119.446 119.446 122.044 -2.598 RESID 145 (A): HA 4.005 4.005 3.943 0.062 RESID 145 (A): CA 55.301 55.301 55.668 -0.367 RESID 145 (A): CB 18.967 18.967 18.554 0.413 RESID 145 (A): H 9.025 9.025 9.047 -0.022 RESID 146 (R): N 116.463 116.463 117.766 -1.303 RESID 146 (R): HA 3.940 3.940 4.064 -0.124 RESID 146 (R): CA 60.209 60.209 59.640 0.569 RESID 146 (R): H 8.275 8.275 7.898 0.377 RESID 147 (W): N 118.073 118.073 122.427 -4.354 RESID 147 (W): HA 4.303 4.303 4.345 -0.042 RESID 147 (W): CA 60.292 60.292 60.117 0.175 RESID 147 (W): CB 27.199 27.199 28.919 -1.720 RESID 147 (W): H 8.063 8.063 8.099 -0.036 RESID 148 (K): N 115.909 115.909 117.529 -1.620 RESID 148 (K): HA 2.796 2.796 3.210 -0.414 RESID 148 (K): CA 57.680 57.680 58.877 -1.197 RESID 148 (K): CB 31.530 31.530 30.972 0.558 RESID 148 (K): H 8.656 8.656 7.730 0.926 RESID 149 (A): N 116.937 116.937 121.083 -4.146 RESID 149 (A): HA 3.983 3.983 4.029 -0.046 RESID 149 (A): CA 56.341 56.341 55.403 0.938 RESID 149 (A): CB 18.005 18.005 18.186 -0.181 RESID 149 (A): H 8.249 8.249 7.771 0.478 RESID 150 (T): N 132.715 132.715 113.527 19.188 RESID 150 (T): HA 4.049 4.049 4.073 -0.024 RESID 150 (T): CA 64.171 64.171 65.940 -1.769 RESID 150 (T): CB 69.087 69.087 68.797 0.290 RESID 150 (T): H 6.857 6.857 7.803 -0.946 RESID 151 (Y): N 125.564 125.564 123.948 1.616 RESID 151 (Y): HA 4.454 4.454 4.055 0.399 RESID 151 (Y): CA 60.267 60.267 61.843 -1.576 RESID 151 (Y): CB 39.284 39.284 38.089 1.195 RESID 151 (Y): H 9.172 9.172 7.850 1.322 RESID 152 (I): N 119.499 119.499 118.532 0.967 RESID 152 (I): HA 2.827 2.827 3.444 -0.617 RESID 152 (I): CA 65.997 65.997 65.359 0.638 RESID 152 (I): CB 38.320 38.320 37.590 0.730 RESID 152 (I): H 8.915 8.915 8.437 0.478 RESID 153 (H): N 116.427 116.427 119.074 -2.647 RESID 153 (H): HA 4.148 4.148 4.127 0.021 RESID 153 (H): CA 60.549 60.549 59.152 1.397 RESID 153 (H): CB 31.190 31.190 29.366 1.824 RESID 153 (H): H 7.353 7.353 7.890 -0.537 RESID 154 (N): N 116.766 116.766 117.932 -1.166 RESID 154 (N): HA 4.235 4.235 4.222 0.013 RESID 154 (N): CA 56.720 56.720 56.097 0.623 RESID 154 (N): CB 38.453 38.453 38.271 0.182 RESID 154 (N): H 8.394 8.394 8.270 0.124 RESID 155 (C): N 118.022 118.022 118.724 -0.702 RESID 155 (C): HA 4.012 4.012 3.969 0.043 RESID 155 (C): CA 64.466 64.466 64.170 0.296 RESID 155 (C): CB 26.407 26.407 27.127 -0.720 RESID 155 (C): H 8.068 8.068 7.619 0.449 RESID 156 (L): N 118.447 118.447 120.857 -2.410 RESID 156 (L): HA 4.057 4.057 3.991 0.066 RESID 156 (L): CA 58.199 58.199 58.356 -0.157 RESID 156 (L): CB 40.317 40.317 41.764 -1.447 RESID 156 (L): H 8.205 8.205 7.703 0.502 RESID 157 (K): N 120.224 120.224 118.588 1.636 RESID 157 (K): HA 4.003 4.003 3.903 0.100 RESID 157 (K): CA 59.039 59.039 59.064 -0.025 RESID 157 (K): CB 32.127 32.127 32.195 -0.068 RESID 157 (K): H 7.997 7.997 7.618 0.379 RESID 158 (N): N 115.229 115.229 116.200 -0.971 RESID 158 (N): HA 4.850 4.850 4.547 0.303 RESID 158 (N): CA 53.186 53.186 53.338 -0.152 RESID 158 (N): CB 39.793 39.793 38.519 1.274 RESID 158 (N): H 7.493 7.493 8.169 -0.676 RESID 159 (G): N 108.932 108.932 107.738 1.194 RESID 159 (G): CA 46.628 46.628 45.046 1.582 RESID 159 (G): H 7.840 7.840 7.540 0.300 RESID 160 (E): N 119.993 119.993 118.458 1.535 RESID 160 (E): HA 4.546 4.546 4.610 -0.064 RESID 160 (E): CA 54.309 54.309 54.255 0.054 RESID 160 (E): CB 32.188 32.188 33.862 -1.674 RESID 160 (E): H 8.294 8.294 8.716 -0.422 RESID 161 (T): N 121.060 121.060 115.916 5.144 RESID 161 (T): HA 4.454 4.454 4.446 0.008 RESID 161 (T): CA 60.267 60.267 58.045 2.222 RESID 161 (T): CB 69.918 69.918 69.231 0.687 RESID 161 (T): H 8.845 8.845 8.283 0.562 N HA C CA CB H RESID 3 (A): -2.303 -0.008 ----- 0.428 -0.112 0.074 RESID 4 (L): -1.179 0.020 ----- -0.397 0.257 -0.239 RESID 5 (A): 2.406 0.148 ----- -0.473 -0.304 0.605 RESID 6 (P): ----- -0.050 ----- 0.015 -0.149 ----- RESID 7 (L): -0.306 -0.044 ----- 0.608 -0.534 0.227 RESID 9 (P): ----- 0.062 ----- -0.713 -0.289 ----- RESID 10 (L): 1.810 -0.652 ----- 1.181 0.083 0.060 RESID 11 (P): ----- -0.266 ----- 0.093 -0.039 ----- RESID 12 (A): 2.938 0.004 ----- 0.553 -0.586 0.324 RESID 13 (Q): -1.140 0.056 ----- 0.024 -0.344 1.028 RESID 14 (F): 1.151 0.372 ----- -2.839 -0.630 0.322 RESID 15 (K): -0.943 -0.175 ----- 0.850 -0.005 -0.575 RESID 16 (S): -3.604 0.248 ----- -0.075 -0.165 0.263 RESID 17 (I): 2.240 1.228 ----- 1.085 -0.338 0.571 RESID 18 (Q): -1.376 -0.014 ----- -0.394 0.930 -0.523 RESID 19 (H): 0.111 0.283 ----- -0.810 -0.023 0.928 RESID 20 (H): 4.571 -0.333 ----- 2.559 0.567 -0.026 RESID 21 (L): -1.019 0.105 ----- -0.915 -0.135 -0.476 RESID 22 (R): 3.673 0.366 ----- 0.627 -0.183 0.146 RESID 23 (T): 1.239 0.572 ----- 0.846 0.288 0.624 RESID 24 (A): 1.640 0.050 ----- 1.417 1.099 0.373 RESID 25 (Q): -1.155 0.293 ----- -0.372 0.480 -0.531 RESID 26 (E): -0.311 -0.048 ----- -0.096 0.502 0.850 RESID 27 (H): -4.106 0.067 ----- 1.901 0.351 -0.702 RESID 28 (D): 4.994 0.034 ----- 1.818 0.014 -0.973 RESID 29 (K): -3.273 0.198 ----- -0.351 0.284 0.548 RESID 30 (R): -2.037 0.154 ----- 0.349 ----- 0.169 RESID 31 (D): -4.706 -0.142 ----- 0.579 -3.011 0.480 RESID 32 (P): ----- -0.013 ----- -0.715 0.754 ----- RESID 33 (V): -2.449 -0.111 ----- 0.704 0.010 -0.168 RESID 34 (V): 1.682 -0.179 ----- 0.745 1.797 -0.583 RESID 35 (A): -1.383 -0.045 ----- 0.910 1.182 0.290 RESID 36 (Y): -2.094 -0.113 ----- -0.132 -0.201 -0.055 RESID 37 (Y): -0.880 0.075 ----- 2.375 -0.377 0.300 RESID 38 (C): -1.850 0.315 ----- 0.617 1.723 -0.024 RESID 39 (R): -2.221 -0.174 ----- 1.634 1.270 -0.860 RESID 40 (L): 2.317 0.063 ----- 0.055 0.550 0.945 RESID 41 (Y): -1.273 -0.011 ----- 0.086 1.370 0.235 RESID 42 (A): 2.426 0.086 ----- 0.464 0.498 0.163 RESID 43 (M): -1.088 -0.098 ----- -0.656 -0.261 0.166 RESID 44 (Q): -0.731 -0.005 ----- 0.100 -0.569 0.006 RESID 45 (T): -0.041 -0.199 ----- -0.271 -0.201 0.137 RESID 46 (G): 0.291 ----- ----- -0.320 ----- -0.024 RESID 47 (M): -0.162 -0.498 ----- 0.720 0.855 0.403 RESID 48 (K): -2.318 0.134 ----- -0.128 ----- -0.315 RESID 49 (I): 3.376 0.115 ----- 1.177 1.055 -0.319 RESID 50 (D): 0.492 -0.242 ----- 1.739 -1.646 0.388 RESID 51 (S): 6.062 0.321 ----- -2.184 1.966 0.207 RESID 52 (K): -0.254 0.446 ----- -0.736 3.033 0.850 RESID 53 (T): 6.367 0.014 ----- 0.837 -1.066 1.660 RESID 54 (P): ----- -0.024 ----- 1.705 0.094 ----- RESID 55 (E): -1.088 0.191 ----- 0.911 0.084 1.339 RESID 56 (C): 0.753 -0.059 ----- 1.849 0.501 -0.451 RESID 57 (R): -1.651 0.100 ----- -0.138 -0.067 0.515 RESID 58 (K): 0.848 0.109 ----- 0.304 ----- 0.776 RESID 59 (F): -0.201 -0.274 ----- 1.698 0.780 0.151 RESID 60 (L): -2.058 0.264 ----- -0.243 0.069 -0.273 RESID 61 (S): -1.089 0.313 ----- 0.141 0.052 -0.008 RESID 62 (K): -1.273 0.259 ----- -1.172 -1.007 0.197 RESID 63 (L): 2.011 0.038 ----- 0.198 -0.136 0.640 RESID 64 (M): 1.848 0.221 ----- -0.268 -0.342 -0.068 RESID 65 (D): -0.601 0.183 ----- 0.319 -0.654 -0.204 RESID 66 (Q): 0.994 0.203 ----- 1.033 -0.310 -0.171 RESID 67 (L): 0.057 0.133 ----- 0.836 0.632 0.653 RESID 68 (E): -0.061 0.174 ----- -0.244 0.191 0.772 RESID 69 (A): -0.472 0.231 ----- -0.241 -0.230 -0.424 RESID 70 (L): 0.797 0.140 ----- 0.301 1.946 -0.063 RESID 71 (K): 0.449 -0.177 ----- 0.538 0.142 0.809 RESID 72 (K): -0.633 0.138 ----- -0.154 0.073 0.185 RESID 73 (Q): 2.213 0.074 ----- 0.251 0.229 0.311 RESID 74 (L): 1.640 0.233 ----- -0.453 -0.026 0.371 RESID 75 (G): 0.195 ----- ----- 0.386 ----- -0.999 RESID 76 (D): -1.706 0.060 ----- -0.323 -2.298 0.445 RESID 77 (N): 1.680 0.355 ----- -0.074 1.872 -0.441 RESID 78 (E): 4.177 0.493 ----- -0.667 0.397 0.461 RESID 79 (A): -3.631 0.144 ----- -1.495 1.171 0.227 RESID 80 (I): 1.638 0.080 ----- -1.923 -1.177 -0.363 RESID 81 (T): -1.143 0.074 ----- 0.352 0.243 -0.276 RESID 82 (Q): 0.283 0.257 ----- -0.845 -1.995 0.379 RESID 83 (E): 4.009 -0.106 ----- 1.970 0.055 0.286 RESID 84 (I): -3.810 0.117 ----- -0.213 0.498 0.838 RESID 85 (V): 3.785 0.016 ----- 0.852 -0.023 -0.426 RESID 86 (G): 2.693 ----- ----- 1.641 ----- 0.164 RESID 87 (C): 1.718 -1.145 ----- -0.358 -1.113 -0.026 RESID 88 (A): -3.887 0.073 ----- 0.482 -0.102 -0.478 RESID 89 (H): -0.916 -0.072 ----- -0.342 0.364 0.117 RESID 90 (L): 1.416 0.113 ----- -0.579 -0.587 0.394 RESID 91 (E): 0.113 0.119 ----- 0.298 0.716 1.150 RESID 92 (N): -1.667 0.130 ----- 0.024 0.270 0.544 RESID 93 (Y): 0.177 0.351 ----- -1.173 0.819 -0.063 RESID 94 (A): -1.875 -0.109 ----- -0.113 -0.160 0.574 RESID 95 (L): -1.381 0.233 ----- -0.104 0.743 -0.345 RESID 96 (K): -0.360 0.139 ----- 0.381 -0.311 -0.031 RESID 97 (M): 2.192 -0.124 ----- 1.103 0.938 -0.013 RESID 98 (F): -3.116 -0.253 ----- 0.564 0.988 0.087 RESID 99 (L): -1.229 -0.036 ----- -0.181 1.231 0.516 RESID 100 (Y): -0.119 0.472 ----- -0.850 -0.366 -0.106 RESID 101 (A): 1.989 -0.623 ----- 1.145 -2.121 -0.281 RESID 102 (D): -1.544 0.203 ----- -0.304 3.763 0.562 RESID 103 (N): -1.727 0.048 ----- -0.079 -0.156 0.238 RESID 104 (E): 0.279 -0.027 ----- 0.218 -0.418 0.180 RESID 105 (D): -0.548 -0.117 ----- 1.249 3.119 0.232 RESID 106 (R): -3.837 -0.134 ----- 1.501 ----- 0.567 RESID 107 (A): 2.185 0.264 ----- -0.754 0.381 -0.243 RESID 108 (G): 3.998 ----- ----- 1.088 ----- 0.725 RESID 109 (R): 1.523 -0.183 ----- 1.992 ----- -0.141 RESID 110 (F): -2.698 0.596 ----- -1.993 -0.648 -0.560 RESID 111 (H): -2.786 0.081 ----- -0.416 -0.557 -0.925 RESID 113 (N): ----- 0.278 ----- 0.724 -0.592 ----- RESID 114 (M): -0.613 0.448 ----- -1.541 ----- 0.994 RESID 115 (I): 5.263 0.010 ----- 2.018 1.628 0.146 RESID 116 (K): -2.187 -0.326 ----- 1.113 0.020 0.837 RESID 117 (S): -0.635 ----- ----- ----- ----- -0.707 RESID 118 (F): 1.022 0.229 ----- 0.651 0.750 0.442 RESID 119 (Y): -2.018 -0.105 ----- -0.087 0.742 0.135 RESID 120 (T): 2.481 -0.110 ----- 0.733 0.141 0.725 RESID 121 (A): 1.481 0.170 ----- 1.254 -0.649 0.262 RESID 122 (S): -2.631 -0.115 ----- 2.088 -0.085 0.295 RESID 123 (L): -1.242 -0.014 ----- -0.538 0.048 -0.093 RESID 124 (L): -1.818 0.175 ----- -0.745 0.896 0.637 RESID 125 (I): -0.984 0.276 ----- 0.060 -0.184 0.224 RESID 126 (D): -2.219 -0.096 ----- 0.963 -0.318 -0.106 RESID 127 (V): 1.556 -0.524 ----- 0.212 -0.709 0.019 RESID 128 (I): 0.983 -0.038 ----- -0.318 -0.152 0.041 RESID 129 (T): -2.112 0.857 ----- -1.032 1.914 -0.609 RESID 130 (V): 0.328 0.509 ----- -0.449 1.734 0.918 RESID 131 (F): -2.740 0.375 ----- -2.057 -0.003 -0.340 RESID 132 (G): 1.576 ----- ----- -0.656 ----- -0.302 RESID 133 (E): -1.189 -0.303 ----- 1.357 0.226 0.133 RESID 134 (L): -0.636 -0.071 ----- -0.001 3.500 0.435 RESID 135 (T): -3.990 -0.157 ----- 0.784 -0.382 0.542 RESID 136 (D): -5.580 0.086 ----- -0.299 0.159 -0.063 RESID 137 (E): -0.713 0.025 ----- 0.005 0.203 0.480 RESID 138 (N): -0.597 -0.094 ----- 0.024 1.042 -0.266 RESID 139 (V): 0.193 -0.037 ----- 0.424 0.501 0.563 RESID 140 (K): 0.158 0.249 ----- -0.172 0.189 -0.095 RESID 141 (H): 0.339 -0.327 ----- -1.937 -1.539 0.473 RESID 142 (R): -0.291 -0.207 ----- 1.304 ----- -0.048 RESID 143 (K): 0.111 0.050 ----- 0.502 0.598 -0.066 RESID 144 (Y): -0.643 0.042 ----- 1.401 1.296 0.123 RESID 145 (A): -2.598 0.062 ----- -0.367 0.413 -0.022 RESID 146 (R): -1.303 -0.124 ----- 0.569 ----- 0.377 RESID 147 (W): -4.354 -0.042 ----- 0.175 -1.720 -0.036 RESID 148 (K): -1.620 -0.414 ----- -1.197 0.558 0.926 RESID 149 (A): -4.146 -0.046 ----- 0.938 -0.181 0.478 RESID 150 (T): 19.188 -0.024 ----- -1.769 0.290 -0.946 RESID 151 (Y): 1.616 0.399 ----- -1.576 1.195 1.322 RESID 152 (I): 0.967 -0.617 ----- 0.638 0.730 0.478 RESID 153 (H): -2.647 0.021 ----- 1.397 1.824 -0.537 RESID 154 (N): -1.166 0.013 ----- 0.623 0.182 0.124 RESID 155 (C): -0.702 0.043 ----- 0.296 -0.720 0.449 RESID 156 (L): -2.410 0.066 ----- -0.157 -1.447 0.502 RESID 157 (K): 1.636 0.100 ----- -0.025 -0.068 0.379 RESID 158 (N): -0.971 0.303 ----- -0.152 1.274 -0.676 RESID 159 (G): 1.194 ----- ----- 1.582 ----- 0.300 RESID 160 (E): 1.535 -0.064 ----- 0.054 -1.674 -0.422 RESID 161 (T): 5.144 0.008 ----- 2.222 0.687 0.562 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 152 Average Difference: 0.015 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 163 Average Difference: -0.055 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 157 Average Difference: -0.213 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 143 Average Difference: -0.203 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 152 Average Difference: -0.158 +/- 0.491 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 123.299 3.047 RESID 2 (A): HA 4.333 4.333 4.716 -0.383 RESID 2 (A): CA 52.369 52.369 51.388 0.981 RESID 2 (A): CB 19.211 19.211 20.064 -0.853 RESID 2 (A): H 8.496 8.496 7.693 0.803 RESID 3 (A): N 123.719 123.719 124.062 -0.343 RESID 3 (A): HA 4.358 4.358 4.434 -0.076 RESID 3 (A): CA 52.242 52.242 52.121 0.121 RESID 3 (A): CB 19.113 19.113 19.530 -0.417 RESID 3 (A): H 8.331 8.331 8.217 0.114 RESID 4 (L): N 121.877 121.877 121.213 0.664 RESID 4 (L): HA 4.422 4.422 4.529 -0.107 RESID 4 (L): CA 54.163 54.163 53.982 0.181 RESID 4 (L): CB 42.639 42.639 44.609 -1.970 RESID 4 (L): H 8.202 8.202 8.516 -0.314 RESID 5 (A): N 128.382 128.382 124.452 3.930 RESID 5 (A): HA 4.584 4.584 4.312 0.272 RESID 5 (A): CA 50.456 50.456 50.816 -0.360 RESID 5 (A): CB 18.009 18.009 18.358 -0.349 RESID 5 (A): H 8.715 8.715 8.121 0.594 RESID 6 (P): HA 4.406 4.406 4.404 0.002 RESID 6 (P): CA 62.812 62.812 62.788 0.024 RESID 6 (P): CB 32.353 32.353 32.352 0.001 RESID 7 (L): N 122.373 122.373 123.808 -1.435 RESID 7 (L): HA 4.451 4.451 4.471 -0.020 RESID 7 (L): CA 53.208 53.208 53.125 0.083 RESID 7 (L): CB 41.141 41.141 41.502 -0.361 RESID 7 (L): H 8.382 8.382 8.148 0.234 RESID 9 (P): HA 4.330 4.330 4.258 0.072 RESID 9 (P): CA 62.985 62.985 63.382 -0.397 RESID 9 (P): CB 31.909 31.909 32.265 -0.356 RESID 10 (L): N 126.178 126.178 122.740 3.438 RESID 10 (L): HA 3.883 3.883 4.704 -0.821 RESID 10 (L): CA 53.354 53.354 51.621 1.733 RESID 10 (L): CB 43.252 43.252 41.738 1.514 RESID 10 (L): H 8.280 8.280 8.329 -0.049 RESID 11 (P): HA 4.315 4.315 4.278 0.037 RESID 11 (P): CA 62.223 62.223 62.830 -0.607 RESID 11 (P): CB 32.582 32.582 32.369 0.213 RESID 12 (A): N 128.470 128.470 123.986 4.484 RESID 12 (A): HA 4.047 4.047 4.034 0.013 RESID 12 (A): CA 55.389 55.389 54.694 0.695 RESID 12 (A): CB 18.135 18.135 18.717 -0.582 RESID 12 (A): H 8.938 8.938 8.384 0.554 RESID 13 (Q): N 115.179 115.179 114.475 0.704 RESID 13 (Q): HA 4.167 4.167 4.172 -0.005 RESID 13 (Q): CA 58.534 58.534 58.082 0.452 RESID 13 (Q): CB 28.423 28.423 28.210 0.213 RESID 13 (Q): H 9.571 9.571 8.366 1.205 RESID 14 (F): N 117.183 117.183 118.323 -1.140 RESID 14 (F): HA 4.989 4.989 4.719 0.270 RESID 14 (F): CA 52.458 52.458 55.087 -2.629 RESID 14 (F): CB 37.036 37.036 38.595 -1.559 RESID 14 (F): H 8.094 8.094 7.270 0.824 RESID 15 (K): N 121.716 121.716 121.215 0.501 RESID 15 (K): HA 3.951 3.951 3.875 0.076 RESID 15 (K): CA 60.431 60.431 59.387 1.044 RESID 15 (K): CB 32.349 32.349 32.159 0.190 RESID 15 (K): H 7.479 7.479 8.111 -0.632 RESID 16 (S): N 111.152 111.152 113.821 -2.669 RESID 16 (S): HA 4.523 4.523 4.374 0.149 RESID 16 (S): CA 61.324 61.324 61.387 -0.063 RESID 16 (S): CB 63.099 63.099 63.130 -0.031 RESID 16 (S): H 8.789 8.789 7.987 0.802 RESID 17 (I): N 113.283 113.283 119.124 -5.841 RESID 17 (I): HA 5.912 5.912 4.084 1.828 RESID 17 (I): CA 61.155 61.155 62.569 -1.414 RESID 17 (I): CB 38.214 38.214 36.437 1.777 RESID 17 (I): H 7.778 7.778 7.774 0.004 RESID 18 (Q): N 122.478 122.478 121.965 0.513 RESID 18 (Q): HA 3.972 3.972 3.862 0.110 RESID 18 (Q): CA 59.674 59.674 59.615 0.059 RESID 18 (Q): CB 29.468 29.468 28.280 1.188 RESID 18 (Q): H 7.972 7.972 7.998 -0.026 RESID 19 (H): N 118.582 118.582 117.647 0.935 RESID 19 (H): HA 4.610 4.610 4.324 0.286 RESID 19 (H): CA 58.854 58.854 59.787 -0.933 RESID 19 (H): CB 29.788 29.788 29.755 0.033 RESID 19 (H): H 9.382 9.382 7.486 1.896 RESID 20 (H): N 123.550 123.550 119.662 3.888 RESID 20 (H): HA 4.169 4.169 4.472 -0.303 RESID 20 (H): CA 62.437 62.437 58.540 3.897 RESID 20 (H): CB 30.509 30.509 29.781 0.728 RESID 20 (H): H 8.425 8.425 8.278 0.147 RESID 21 (L): N 118.688 118.688 120.778 -2.090 RESID 21 (L): HA 4.225 4.225 4.126 0.099 RESID 21 (L): CA 57.862 57.862 58.269 -0.407 RESID 21 (L): CB 41.548 41.548 41.724 -0.176 RESID 21 (L): H 8.105 8.105 8.795 -0.690 RESID 22 (R): N 121.995 121.995 119.052 2.943 RESID 22 (R): HA 4.433 4.433 4.133 0.300 RESID 22 (R): CA 59.281 59.281 59.396 -0.115 RESID 22 (R): CB 29.026 29.026 29.769 -0.743 RESID 22 (R): H 8.076 8.076 8.560 -0.484 RESID 23 (T): N 117.608 117.608 116.561 1.047 RESID 23 (T): HA 4.490 4.490 4.194 0.296 RESID 23 (T): CA 67.059 67.059 66.688 0.371 RESID 23 (T): CB 68.440 68.440 68.563 -0.123 RESID 23 (T): H 8.411 8.411 7.855 0.556 RESID 24 (A): N 126.197 126.197 125.146 1.051 RESID 24 (A): HA 4.074 4.074 4.156 -0.082 RESID 24 (A): CA 56.594 56.594 55.165 1.429 RESID 24 (A): CB 19.221 19.221 18.270 0.951 RESID 24 (A): H 8.290 8.290 8.069 0.221 RESID 25 (Q): N 116.442 116.442 117.452 -1.010 RESID 25 (Q): HA 4.498 4.498 4.006 0.492 RESID 25 (Q): CA 58.438 58.438 59.045 -0.608 RESID 25 (Q): CB 28.774 28.774 28.439 0.335 RESID 25 (Q): H 7.836 7.836 8.292 -0.456 RESID 26 (E): N 118.281 118.281 118.901 -0.620 RESID 26 (E): HA 4.236 4.236 4.151 0.085 RESID 26 (E): CA 58.339 58.339 58.731 -0.392 RESID 26 (E): CB 30.354 30.354 29.863 0.491 RESID 26 (E): H 8.580 8.580 7.834 0.746 RESID 27 (H): N 114.812 114.812 118.326 -3.514 RESID 27 (H): HA 4.460 4.460 4.334 0.126 RESID 27 (H): CA 59.441 59.441 59.516 -0.075 RESID 27 (H): CB 29.285 29.285 29.298 -0.013 RESID 27 (H): H 8.048 8.048 8.372 -0.324 RESID 28 (D): N 124.437 124.437 120.500 3.937 RESID 28 (D): HA 4.448 4.448 4.363 0.085 RESID 28 (D): CA 59.369 59.369 57.183 2.186 RESID 28 (D): CB 40.560 40.560 40.763 -0.202 RESID 28 (D): H 7.765 7.765 8.488 -0.723 RESID 29 (K): N 113.627 113.627 116.147 -2.520 RESID 29 (K): HA 4.548 4.548 4.322 0.226 RESID 29 (K): CA 56.571 56.571 56.837 -0.266 RESID 29 (K): CB 32.953 32.953 32.878 0.075 RESID 29 (K): H 8.256 8.256 7.586 0.670 RESID 30 (R): N 117.650 117.650 118.664 -1.014 RESID 30 (R): HA 4.339 4.339 4.470 -0.131 RESID 30 (R): CA 58.357 58.357 57.111 1.246 RESID 30 (R): H 7.785 7.785 7.774 0.011 RESID 31 (D): N 112.102 112.102 119.321 -7.219 RESID 31 (D): HA 4.951 4.951 5.236 -0.285 RESID 31 (D): CA 52.436 52.436 51.757 0.679 RESID 31 (D): CB 40.928 40.928 42.037 -1.109 RESID 31 (D): H 8.843 8.843 8.516 0.327 RESID 32 (P): HA 4.506 4.506 4.383 0.123 RESID 32 (P): CA 64.259 64.259 65.059 -0.800 RESID 32 (P): CB 33.084 33.084 32.307 0.777 RESID 33 (V): N 117.641 117.641 118.388 -0.747 RESID 33 (V): HA 3.591 3.591 3.640 -0.049 RESID 33 (V): CA 66.731 66.731 66.498 0.233 RESID 33 (V): CB 31.200 31.200 31.127 0.073 RESID 33 (V): H 7.787 7.787 8.245 -0.458 RESID 34 (V): N 120.765 120.765 119.402 1.363 RESID 34 (V): HA 3.645 3.645 3.788 -0.143 RESID 34 (V): CA 67.229 67.229 66.635 0.594 RESID 34 (V): CB 32.648 32.648 30.801 1.847 RESID 34 (V): H 7.320 7.320 7.856 -0.536 RESID 35 (A): N 121.881 121.881 123.008 -1.127 RESID 35 (A): HA 4.005 4.005 4.012 -0.007 RESID 35 (A): CA 56.220 56.220 55.199 1.021 RESID 35 (A): CB 19.486 19.486 18.393 1.093 RESID 35 (A): H 8.194 8.194 7.748 0.446 RESID 36 (Y): N 118.346 118.346 120.096 -1.750 RESID 36 (Y): HA 3.910 3.910 3.979 -0.069 RESID 36 (Y): CA 62.396 62.396 62.413 -0.017 RESID 36 (Y): CB 38.342 38.342 38.414 -0.072 RESID 36 (Y): H 8.369 8.369 8.285 0.084 RESID 37 (Y): N 117.043 117.043 117.626 -0.583 RESID 37 (Y): HA 4.177 4.177 4.097 0.080 RESID 37 (Y): CA 64.321 64.321 62.050 2.271 RESID 37 (Y): CB 37.735 37.735 38.090 -0.354 RESID 37 (Y): H 8.279 8.279 7.937 0.342 RESID 38 (C): N 116.909 116.909 119.168 -2.259 RESID 38 (C): HA 4.485 4.485 3.708 0.777 RESID 38 (C): CA 64.576 64.576 62.395 2.181 RESID 38 (C): CB 28.156 28.156 27.312 0.844 RESID 38 (C): H 8.788 8.788 8.510 0.278 RESID 39 (R): N 117.357 117.357 119.380 -2.023 RESID 39 (R): HA 3.921 3.921 3.904 0.017 RESID 39 (R): CA 60.531 60.531 59.328 1.203 RESID 39 (R): CB 30.641 30.641 29.779 0.862 RESID 39 (R): H 7.211 7.211 7.917 -0.706 RESID 40 (L): N 123.460 123.460 120.437 3.023 RESID 40 (L): HA 3.948 3.948 3.804 0.144 RESID 40 (L): CA 58.432 58.432 58.115 0.317 RESID 40 (L): CB 42.217 42.217 41.631 0.586 RESID 40 (L): H 8.486 8.486 7.447 1.039 RESID 41 (Y): N 118.896 118.896 119.671 -0.775 RESID 41 (Y): HA 3.858 3.858 3.955 -0.097 RESID 41 (Y): CA 61.847 61.847 61.274 0.573 RESID 41 (Y): CB 39.234 39.234 37.972 1.262 RESID 41 (Y): H 8.676 8.676 7.822 0.854 RESID 42 (A): N 123.872 123.872 122.697 1.175 RESID 42 (A): HA 3.628 3.628 3.592 0.036 RESID 42 (A): CA 55.368 55.368 55.190 0.178 RESID 42 (A): CB 18.565 18.565 18.333 0.232 RESID 42 (A): H 8.070 8.070 7.738 0.332 RESID 43 (M): N 118.257 118.257 117.708 0.549 RESID 43 (M): HA 3.817 3.817 3.946 -0.129 RESID 43 (M): CA 59.088 59.088 58.301 0.787 RESID 43 (M): CB 32.378 32.378 31.515 0.863 RESID 43 (M): H 8.543 8.543 7.853 0.690 RESID 44 (Q): N 117.033 117.033 119.297 -2.264 RESID 44 (Q): HA 3.906 3.906 3.998 -0.092 RESID 44 (Q): CA 59.250 59.250 58.576 0.674 RESID 44 (Q): CB 28.186 28.186 28.696 -0.510 RESID 44 (Q): H 8.484 8.484 7.756 0.728 RESID 45 (T): N 116.654 116.654 116.547 0.107 RESID 45 (T): HA 3.606 3.606 3.861 -0.255 RESID 45 (T): CA 66.719 66.719 66.222 0.498 RESID 45 (T): CB 67.811 67.811 67.940 -0.129 RESID 45 (T): H 8.073 8.073 8.026 0.047 RESID 46 (G): N 110.188 110.188 109.663 0.525 RESID 46 (G): CA 47.011 47.011 46.824 0.188 RESID 46 (G): H 8.546 8.546 8.548 -0.002 RESID 47 (M): N 118.306 118.306 118.600 -0.294 RESID 47 (M): HA 3.989 3.989 4.249 -0.260 RESID 47 (M): CA 58.344 58.344 58.071 0.273 RESID 47 (M): CB 32.901 32.901 32.466 0.435 RESID 47 (M): H 8.279 8.279 7.871 0.408 RESID 48 (K): N 117.055 117.055 119.584 -2.529 RESID 48 (K): HA 4.133 4.133 4.131 0.002 RESID 48 (K): CA 58.197 58.197 58.442 -0.245 RESID 48 (K): H 7.105 7.105 7.437 -0.332 RESID 49 (I): N 121.121 121.121 119.398 1.723 RESID 49 (I): HA 3.844 3.844 3.850 -0.006 RESID 49 (I): CA 64.961 64.961 63.775 1.186 RESID 49 (I): CB 39.355 39.355 38.588 0.767 RESID 49 (I): H 7.723 7.723 8.086 -0.363 RESID 50 (D): N 116.248 116.248 118.571 -2.323 RESID 50 (D): HA 4.615 4.615 4.833 -0.218 RESID 50 (D): CA 55.584 55.584 53.724 1.860 RESID 50 (D): CB 41.211 41.211 43.157 -1.946 RESID 50 (D): H 8.311 8.311 7.986 0.325 RESID 51 (S): N 116.148 116.148 110.974 5.174 RESID 51 (S): HA 4.694 4.694 4.457 0.237 RESID 51 (S): CA 56.735 56.735 58.576 -1.841 RESID 51 (S): CB 64.438 64.438 64.714 -0.276 RESID 51 (S): H 8.533 8.533 8.159 0.374 RESID 52 (K): N 122.414 122.414 122.199 0.215 RESID 52 (K): HA 4.563 4.563 4.636 -0.073 RESID 52 (K): CA 57.200 57.200 56.528 0.672 RESID 52 (K): CB 35.575 35.575 33.151 2.424 RESID 52 (K): H 9.064 9.064 7.839 1.225 RESID 53 (T): N 122.347 122.347 116.172 6.175 RESID 53 (T): HA 4.403 4.403 4.562 -0.159 RESID 53 (T): CA 61.945 61.945 60.729 1.216 RESID 53 (T): CB 68.434 68.434 70.876 -2.442 RESID 53 (T): H 9.516 9.516 7.810 1.706 RESID 54 (P): HA 4.178 4.178 4.384 -0.206 RESID 54 (P): CA 67.090 67.090 64.534 2.557 RESID 54 (P): CB 31.950 31.950 32.339 -0.389 RESID 55 (E): N 116.800 116.800 119.583 -2.783 RESID 55 (E): HA 4.153 4.153 4.052 0.101 RESID 55 (E): CA 60.231 60.231 59.561 0.670 RESID 55 (E): CB 29.050 29.050 29.239 -0.189 RESID 55 (E): H 9.503 9.503 8.152 1.351 RESID 56 (C): N 119.390 119.390 117.644 1.746 RESID 56 (C): HA 3.884 3.884 4.180 -0.296 RESID 56 (C): CA 63.432 63.432 62.431 1.001 RESID 56 (C): CB 27.203 27.203 28.008 -0.805 RESID 56 (C): H 7.250 7.250 7.642 -0.392 RESID 57 (R): N 120.006 120.006 121.598 -1.592 RESID 57 (R): HA 4.005 4.005 3.938 0.067 RESID 57 (R): CA 60.296 60.296 59.813 0.483 RESID 57 (R): CB 29.909 29.909 29.978 -0.069 RESID 57 (R): H 8.360 8.360 7.837 0.523 RESID 58 (K): N 119.411 119.411 119.266 0.145 RESID 58 (K): HA 4.184 4.184 4.053 0.131 RESID 58 (K): CA 59.371 59.371 59.440 -0.069 RESID 58 (K): H 8.514 8.514 7.736 0.778 RESID 59 (F): N 120.238 120.238 120.840 -0.602 RESID 59 (F): HA 3.867 3.867 4.159 -0.292 RESID 59 (F): CA 63.358 63.358 61.745 1.613 RESID 59 (F): CB 39.924 39.924 39.145 0.779 RESID 59 (F): H 7.830 7.830 7.753 0.077 RESID 60 (L): N 117.422 117.422 119.549 -2.127 RESID 60 (L): HA 4.110 4.110 3.834 0.276 RESID 60 (L): CA 58.092 58.092 58.644 -0.552 RESID 60 (L): CB 41.629 41.629 41.652 -0.023 RESID 60 (L): H 8.803 8.803 8.848 -0.044 RESID 61 (S): N 114.937 114.937 114.943 -0.006 RESID 61 (S): HA 4.312 4.312 4.088 0.224 RESID 61 (S): CA 62.010 62.010 61.567 0.443 RESID 61 (S): CB 62.924 62.924 62.012 0.912 RESID 61 (S): H 8.247 8.247 8.101 0.146 RESID 62 (K): N 120.425 120.425 122.326 -1.901 RESID 62 (K): HA 4.286 4.286 3.984 0.302 RESID 62 (K): CA 57.325 57.325 58.695 -1.370 RESID 62 (K): CB 31.077 31.077 31.880 -0.803 RESID 62 (K): H 7.662 7.662 7.508 0.154 RESID 63 (L): N 123.769 123.769 121.964 1.805 RESID 63 (L): HA 4.058 4.058 3.913 0.145 RESID 63 (L): CA 58.024 58.024 57.586 0.438 RESID 63 (L): CB 41.483 41.483 41.073 0.410 RESID 63 (L): H 8.345 8.345 7.913 0.432 RESID 64 (M): N 121.079 121.079 118.499 2.580 RESID 64 (M): HA 4.262 4.262 3.930 0.332 RESID 64 (M): CA 58.948 58.948 60.008 -1.060 RESID 64 (M): CB 31.917 31.917 32.295 -0.378 RESID 64 (M): H 8.722 8.722 8.443 0.279 RESID 65 (D): N 119.362 119.362 119.947 -0.585 RESID 65 (D): HA 4.506 4.506 4.266 0.240 RESID 65 (D): CA 57.689 57.689 57.691 -0.002 RESID 65 (D): CB 40.221 40.221 40.745 -0.524 RESID 65 (D): H 7.984 7.984 8.028 -0.044 RESID 66 (Q): N 120.230 120.230 119.169 1.061 RESID 66 (Q): HA 4.207 4.207 4.014 0.193 RESID 66 (Q): CA 60.143 60.143 58.916 1.227 RESID 66 (Q): CB 28.524 28.524 28.889 -0.365 RESID 66 (Q): H 7.838 7.838 7.873 -0.035 RESID 67 (L): N 120.442 120.442 120.991 -0.549 RESID 67 (L): HA 4.012 4.012 3.820 0.192 RESID 67 (L): CA 59.069 59.069 58.257 0.812 RESID 67 (L): CB 42.386 42.386 41.675 0.711 RESID 67 (L): H 8.453 8.453 8.089 0.364 RESID 68 (E): N 118.525 118.525 118.076 0.449 RESID 68 (E): HA 4.134 4.134 3.983 0.151 RESID 68 (E): CA 59.336 59.336 59.099 0.237 RESID 68 (E): CB 29.597 29.597 29.097 0.500 RESID 68 (E): H 8.679 8.679 7.955 0.724 RESID 69 (A): N 122.693 122.693 123.257 -0.564 RESID 69 (A): HA 4.258 4.258 4.121 0.137 RESID 69 (A): CA 55.177 55.177 55.057 0.120 RESID 69 (A): CB 18.333 18.333 18.340 -0.007 RESID 69 (A): H 8.013 8.013 7.756 0.257 RESID 70 (L): N 120.569 120.569 120.095 0.474 RESID 70 (L): HA 4.146 4.146 3.975 0.171 RESID 70 (L): CA 58.103 58.103 58.102 0.000 RESID 70 (L): CB 42.883 42.883 40.972 1.911 RESID 70 (L): H 8.646 8.646 8.835 -0.189 RESID 71 (K): N 119.846 119.846 119.080 0.766 RESID 71 (K): HA 3.571 3.571 3.751 -0.180 RESID 71 (K): CA 60.476 60.476 59.804 0.672 RESID 71 (K): CB 32.353 32.353 32.252 0.101 RESID 71 (K): H 8.729 8.729 7.996 0.733 RESID 72 (K): N 117.690 117.690 118.249 -0.559 RESID 72 (K): HA 4.126 4.126 4.018 0.108 RESID 72 (K): CA 59.154 59.154 59.063 0.090 RESID 72 (K): CB 32.415 32.415 32.052 0.363 RESID 72 (K): H 7.767 7.767 7.630 0.137 RESID 73 (Q): N 119.383 119.383 118.964 0.419 RESID 73 (Q): HA 4.147 4.147 4.075 0.072 RESID 73 (Q): CA 58.372 58.372 58.343 0.029 RESID 73 (Q): CB 29.262 29.262 28.860 0.402 RESID 73 (Q): H 7.946 7.946 8.183 -0.237 RESID 74 (L): N 118.505 118.505 116.267 2.238 RESID 74 (L): HA 4.395 4.395 4.162 0.233 RESID 74 (L): CA 55.288 55.288 54.739 0.549 RESID 74 (L): CB 42.513 42.513 41.715 0.798 RESID 74 (L): H 8.173 8.173 7.857 0.316 RESID 75 (G): N 106.607 106.607 107.576 -0.969 RESID 75 (G): CA 47.340 47.340 45.622 1.718 RESID 75 (G): H 7.533 7.533 7.582 -0.049 RESID 76 (D): N 121.814 121.814 118.782 3.032 RESID 76 (D): HA 4.655 4.655 4.086 0.569 RESID 76 (D): CA 53.570 53.570 55.221 -1.651 RESID 76 (D): CB 39.889 39.889 40.346 -0.457 RESID 76 (D): H 8.452 8.452 8.430 0.022 RESID 77 (N): N 121.467 121.467 118.712 2.755 RESID 77 (N): HA 4.637 4.637 4.476 0.161 RESID 77 (N): CA 53.717 53.717 53.620 0.097 RESID 77 (N): CB 40.020 40.020 38.755 1.265 RESID 77 (N): H 7.848 7.848 8.272 -0.424 RESID 78 (E): N 129.554 129.554 123.028 6.526 RESID 78 (E): HA 4.352 4.352 4.121 0.231 RESID 78 (E): CA 59.186 59.186 59.842 -0.656 RESID 78 (E): CB 29.977 29.977 29.752 0.225 RESID 78 (E): H 9.385 9.385 8.807 0.578 RESID 79 (A): N 116.820 116.820 121.900 -5.080 RESID 79 (A): HA 4.206 4.206 4.163 0.043 RESID 79 (A): CA 53.511 53.511 55.215 -1.704 RESID 79 (A): CB 19.520 19.520 18.751 0.769 RESID 79 (A): H 8.389 8.389 8.328 0.061 RESID 80 (I): N 116.487 116.487 115.789 0.698 RESID 80 (I): HA 4.129 4.129 3.701 0.428 RESID 80 (I): CA 60.006 60.006 62.738 -2.732 RESID 80 (I): CB 36.781 36.781 37.930 -1.149 RESID 80 (I): H 7.951 7.951 7.122 0.829 RESID 81 (T): N 110.780 110.780 112.549 -1.769 RESID 81 (T): HA 4.208 4.208 3.981 0.227 RESID 81 (T): CA 63.835 63.835 64.778 -0.943 RESID 81 (T): CB 69.113 69.113 69.057 0.056 RESID 81 (T): H 7.955 7.955 7.999 -0.044 RESID 82 (Q): N 120.791 120.791 122.053 -1.262 RESID 82 (Q): HA 4.874 4.874 4.656 0.218 RESID 82 (Q): CA 54.361 54.361 54.332 0.029 RESID 82 (Q): CB 29.383 29.383 29.772 -0.389 RESID 82 (Q): H 8.159 8.159 7.957 0.202 RESID 83 (E): N 127.358 127.358 125.021 2.337 RESID 83 (E): HA 4.176 4.176 4.296 -0.120 RESID 83 (E): CA 61.030 61.030 59.216 1.814 RESID 83 (E): CB 29.651 29.651 29.593 0.058 RESID 83 (E): H 9.282 9.282 8.948 0.334 RESID 84 (I): N 115.972 115.972 120.612 -4.640 RESID 84 (I): HA 3.920 3.920 3.923 -0.003 RESID 84 (I): CA 64.273 64.273 63.533 0.740 RESID 84 (I): CB 38.074 38.074 36.421 1.653 RESID 84 (I): H 8.577 8.577 7.848 0.729 RESID 85 (V): N 123.717 123.717 119.618 4.099 RESID 85 (V): HA 3.845 3.845 3.823 0.022 RESID 85 (V): CA 65.540 65.540 65.791 -0.251 RESID 85 (V): CB 31.414 31.414 31.556 -0.142 RESID 85 (V): H 7.145 7.145 7.649 -0.504 RESID 86 (G): N 110.749 110.749 108.384 2.365 RESID 86 (G): CA 49.517 49.517 47.617 1.899 RESID 86 (G): H 8.315 8.315 7.922 0.393 RESID 87 (C): N 121.499 121.499 121.050 0.449 RESID 87 (C): HA 2.875 2.875 3.780 -0.905 RESID 87 (C): CA 62.096 62.096 62.587 -0.492 RESID 87 (C): CB 26.140 26.140 26.381 -0.242 RESID 87 (C): H 8.177 8.177 8.585 -0.408 RESID 88 (A): N 119.962 119.962 122.218 -2.256 RESID 88 (A): HA 4.214 4.214 3.930 0.284 RESID 88 (A): CA 55.189 55.189 55.020 0.169 RESID 88 (A): CB 18.014 18.014 18.131 -0.117 RESID 88 (A): H 7.286 7.286 7.854 -0.568 RESID 89 (H): N 117.921 117.921 118.780 -0.859 RESID 89 (H): HA 4.287 4.287 4.341 -0.054 RESID 89 (H): CA 59.641 59.641 60.111 -0.471 RESID 89 (H): CB 30.410 30.410 30.036 0.374 RESID 89 (H): H 8.325 8.325 8.235 0.090 RESID 90 (L): N 121.412 121.412 119.991 1.421 RESID 90 (L): HA 4.064 4.064 3.925 0.139 RESID 90 (L): CA 57.801 57.801 58.251 -0.450 RESID 90 (L): CB 41.316 41.316 41.861 -0.545 RESID 90 (L): H 8.341 8.341 7.985 0.356 RESID 91 (E): N 119.299 119.299 119.388 -0.089 RESID 91 (E): HA 4.016 4.016 3.831 0.185 RESID 91 (E): CA 60.265 60.265 59.861 0.404 RESID 91 (E): CB 29.908 29.908 29.673 0.235 RESID 91 (E): H 9.299 9.299 8.613 0.686 RESID 92 (N): N 116.910 116.910 118.109 -1.199 RESID 92 (N): HA 4.520 4.520 4.387 0.133 RESID 92 (N): CA 56.620 56.620 56.568 0.052 RESID 92 (N): CB 38.886 38.886 38.722 0.164 RESID 92 (N): H 8.361 8.361 8.148 0.213 RESID 93 (Y): N 121.457 121.457 121.588 -0.131 RESID 93 (Y): HA 4.371 4.371 3.983 0.388 RESID 93 (Y): CA 61.016 61.016 61.970 -0.954 RESID 93 (Y): CB 39.268 39.268 38.300 0.968 RESID 93 (Y): H 7.995 7.995 8.483 -0.488 RESID 94 (A): N 120.152 120.152 122.064 -1.912 RESID 94 (A): HA 3.917 3.917 3.969 -0.052 RESID 94 (A): CA 55.296 55.296 55.294 0.002 RESID 94 (A): CB 18.309 18.309 18.438 -0.129 RESID 94 (A): H 8.983 8.983 8.449 0.534 RESID 95 (L): N 117.598 117.598 119.328 -1.730 RESID 95 (L): HA 4.232 4.232 3.938 0.294 RESID 95 (L): CA 57.992 57.992 57.998 -0.007 RESID 95 (L): CB 41.461 41.461 41.562 -0.101 RESID 95 (L): H 8.309 8.309 8.351 -0.042 RESID 96 (K): N 119.790 119.790 119.963 -0.173 RESID 96 (K): HA 4.057 4.057 3.924 0.133 RESID 96 (K): CA 59.978 59.978 59.541 0.437 RESID 96 (K): CB 31.920 31.920 32.285 -0.365 RESID 96 (K): H 8.083 8.083 7.890 0.193 RESID 97 (M): N 119.736 119.736 119.135 0.601 RESID 97 (M): HA 4.041 4.041 4.073 -0.032 RESID 97 (M): CA 59.181 59.181 57.458 1.723 RESID 97 (M): CB 33.036 33.036 32.162 0.874 RESID 97 (M): H 7.736 7.736 7.739 -0.003 RESID 98 (F): N 119.251 119.251 120.566 -1.315 RESID 98 (F): HA 3.811 3.811 4.031 -0.220 RESID 98 (F): CA 62.271 62.271 62.282 -0.011 RESID 98 (F): CB 40.160 40.160 39.248 0.912 RESID 98 (F): H 8.706 8.706 8.680 0.026 RESID 99 (L): N 118.464 118.464 118.925 -0.461 RESID 99 (L): HA 4.064 4.064 3.755 0.309 RESID 99 (L): CA 57.564 57.564 58.103 -0.539 RESID 99 (L): CB 41.710 41.710 41.475 0.235 RESID 99 (L): H 9.323 9.323 8.612 0.711 RESID 100 (Y): N 120.199 120.199 120.647 -0.448 RESID 100 (Y): HA 4.366 4.366 3.881 0.485 RESID 100 (Y): CA 60.965 60.965 61.975 -1.010 RESID 100 (Y): CB 37.390 37.390 38.094 -0.704 RESID 100 (Y): H 7.939 7.939 8.273 -0.334 RESID 101 (A): N 122.884 122.884 119.870 3.014 RESID 101 (A): HA 3.025 3.025 3.766 -0.741 RESID 101 (A): CA 55.262 55.262 54.711 0.552 RESID 101 (A): CB 15.604 15.604 17.562 -1.958 RESID 101 (A): H 7.133 7.133 7.708 -0.575 RESID 102 (D): N 117.546 117.546 118.624 -1.078 RESID 102 (D): HA 4.427 4.427 4.253 0.174 RESID 102 (D): CA 57.221 57.221 57.662 -0.441 RESID 102 (D): CB 43.840 43.840 40.891 2.949 RESID 102 (D): H 8.590 8.590 7.905 0.685 RESID 103 (N): N 116.831 116.831 117.788 -0.957 RESID 103 (N): HA 4.432 4.432 4.328 0.104 RESID 103 (N): CA 55.855 55.855 56.100 -0.245 RESID 103 (N): CB 37.953 37.953 38.621 -0.668 RESID 103 (N): H 8.722 8.722 8.418 0.304 RESID 104 (E): N 120.391 120.391 119.164 1.227 RESID 104 (E): HA 3.787 3.787 3.860 -0.073 RESID 104 (E): CA 59.340 59.340 59.266 0.074 RESID 104 (E): CB 28.841 28.841 29.349 -0.508 RESID 104 (E): H 7.825 7.825 7.584 0.241 RESID 105 (D): N 119.820 119.820 119.516 0.304 RESID 105 (D): HA 3.975 3.975 4.115 -0.140 RESID 105 (D): CA 58.262 58.262 57.037 1.225 RESID 105 (D): CB 44.029 44.029 40.874 3.155 RESID 105 (D): H 8.359 8.359 7.959 0.400 RESID 106 (R): N 115.698 115.698 119.684 -3.986 RESID 106 (R): HA 3.909 3.909 4.075 -0.166 RESID 106 (R): CA 59.888 59.888 58.117 1.771 RESID 106 (R): H 8.700 8.700 7.787 0.913 RESID 107 (A): N 120.089 120.089 117.890 2.199 RESID 107 (A): HA 4.379 4.379 4.090 0.289 RESID 107 (A): CA 51.704 51.704 52.509 -0.805 RESID 107 (A): CB 19.049 19.049 18.970 0.079 RESID 107 (A): H 7.473 7.473 7.373 0.100 RESID 108 (G): N 109.182 109.182 105.893 3.289 RESID 108 (G): CA 45.983 45.983 44.833 1.150 RESID 108 (G): H 8.092 8.092 7.559 0.533 RESID 109 (R): N 121.494 121.494 119.938 1.556 RESID 109 (R): HA 4.215 4.215 4.202 0.013 RESID 109 (R): CA 55.649 55.649 54.045 1.604 RESID 109 (R): H 7.798 7.798 7.171 0.627 RESID 110 (F): N 119.600 119.600 123.197 -3.597 RESID 110 (F): HA 5.102 5.102 4.420 0.682 RESID 110 (F): CA 55.322 55.322 57.171 -1.849 RESID 110 (F): CB 40.163 40.163 40.242 -0.080 RESID 110 (F): H 7.636 7.636 8.210 -0.574 RESID 111 (H): N 117.261 117.261 119.720 -2.459 RESID 111 (H): HA 4.850 4.850 4.724 0.126 RESID 111 (H): CA 54.588 54.588 54.603 -0.015 RESID 111 (H): CB 32.221 32.221 30.371 1.850 RESID 111 (H): H 7.089 7.089 7.946 -0.857 RESID 113 (N): HA 4.759 4.759 4.444 0.315 RESID 113 (N): CA 56.625 56.625 56.067 0.558 RESID 113 (N): CB 36.920 36.920 37.969 -1.049 RESID 114 (M): N 120.286 120.286 117.750 2.536 RESID 114 (M): HA 4.556 4.556 4.268 0.288 RESID 114 (M): CA 57.832 57.832 58.469 -0.637 RESID 114 (M): H 8.521 8.521 7.617 0.904 RESID 115 (I): N 125.816 125.816 121.791 4.025 RESID 115 (I): HA 3.791 3.791 3.808 -0.017 RESID 115 (I): CA 67.341 67.341 65.747 1.594 RESID 115 (I): CB 39.069 39.069 37.550 1.519 RESID 115 (I): H 7.778 7.778 7.665 0.113 RESID 116 (K): N 117.474 117.474 120.097 -2.623 RESID 116 (K): HA 3.734 3.734 3.960 -0.226 RESID 116 (K): CA 60.400 60.400 59.987 0.413 RESID 116 (K): CB 31.856 31.856 32.321 -0.465 RESID 116 (K): H 8.663 8.663 8.184 0.479 RESID 117 (S): N 115.669 115.669 115.936 -0.267 RESID 117 (S): H 7.715 7.715 7.697 0.018 RESID 118 (F): N 121.886 121.886 121.163 0.723 RESID 118 (F): HA 4.514 4.514 4.274 0.240 RESID 118 (F): CA 62.879 62.879 61.878 1.001 RESID 118 (F): CB 39.266 39.266 38.367 0.899 RESID 118 (F): H 8.230 8.230 7.768 0.462 RESID 119 (Y): N 118.504 118.504 120.476 -1.972 RESID 119 (Y): HA 3.946 3.946 4.086 -0.140 RESID 119 (Y): CA 62.191 62.191 62.541 -0.350 RESID 119 (Y): CB 39.192 39.192 38.617 0.575 RESID 119 (Y): H 8.610 8.610 8.132 0.478 RESID 120 (T): N 118.790 118.790 116.114 2.676 RESID 120 (T): HA 3.829 3.829 3.820 0.009 RESID 120 (T): CA 67.019 67.019 66.931 0.088 RESID 120 (T): CB 68.307 68.307 68.702 -0.395 RESID 120 (T): H 9.603 9.603 8.535 1.068 RESID 121 (A): N 124.820 124.820 124.171 0.649 RESID 121 (A): HA 4.146 4.146 3.897 0.249 RESID 121 (A): CA 56.706 56.706 55.259 1.447 RESID 121 (A): CB 17.446 17.446 18.208 -0.762 RESID 121 (A): H 8.765 8.765 8.189 0.576 RESID 122 (S): N 112.303 112.303 114.882 -2.579 RESID 122 (S): HA 4.042 4.042 3.952 0.090 RESID 122 (S): CA 62.995 62.995 61.266 1.729 RESID 122 (S): CB 62.844 62.844 62.941 -0.097 RESID 122 (S): H 7.889 7.889 7.678 0.211 RESID 123 (L): N 122.323 122.323 123.287 -0.964 RESID 123 (L): HA 4.273 4.273 3.890 0.383 RESID 123 (L): CA 57.150 57.150 57.698 -0.548 RESID 123 (L): CB 41.471 41.471 41.179 0.292 RESID 123 (L): H 7.263 7.263 7.362 -0.099 RESID 124 (L): N 117.951 117.951 119.429 -1.478 RESID 124 (L): HA 4.060 4.060 3.903 0.157 RESID 124 (L): CA 57.401 57.401 58.067 -0.666 RESID 124 (L): CB 42.545 42.545 41.529 1.016 RESID 124 (L): H 8.538 8.538 7.630 0.908 RESID 125 (I): N 119.017 119.017 120.046 -1.029 RESID 125 (I): HA 3.801 3.801 3.476 0.325 RESID 125 (I): CA 65.698 65.698 65.606 0.092 RESID 125 (I): CB 37.270 37.270 37.416 -0.146 RESID 125 (I): H 8.046 8.046 7.657 0.389 RESID 126 (D): N 118.234 118.234 120.228 -1.994 RESID 126 (D): HA 4.251 4.251 4.327 -0.076 RESID 126 (D): CA 58.091 58.091 57.910 0.181 RESID 126 (D): CB 39.578 39.578 40.296 -0.718 RESID 126 (D): H 7.587 7.587 7.685 -0.098 RESID 127 (V): N 120.428 120.428 118.269 2.159 RESID 127 (V): HA 3.079 3.079 3.751 -0.672 RESID 127 (V): CA 65.777 65.777 65.586 0.191 RESID 127 (V): CB 30.642 30.642 31.376 -0.734 RESID 127 (V): H 7.492 7.492 7.435 0.057 RESID 128 (I): N 119.350 119.350 118.175 1.175 RESID 128 (I): HA 3.975 3.975 3.894 0.081 RESID 128 (I): CA 64.531 64.531 64.784 -0.254 RESID 128 (I): CB 38.151 38.151 38.275 -0.124 RESID 128 (I): H 7.749 7.749 7.577 0.172 RESID 129 (T): N 113.979 113.979 115.314 -1.335 RESID 129 (T): HA 4.818 4.818 3.955 0.863 RESID 129 (T): CA 65.023 65.023 66.664 -1.641 RESID 129 (T): CB 70.083 70.083 68.549 1.534 RESID 129 (T): H 7.994 7.994 8.450 -0.456 RESID 130 (V): N 119.435 119.435 118.712 0.723 RESID 130 (V): HA 4.139 4.139 3.715 0.424 RESID 130 (V): CA 64.513 64.513 65.049 -0.536 RESID 130 (V): CB 31.649 31.649 31.262 0.386 RESID 130 (V): H 8.536 8.536 7.677 0.859 RESID 131 (F): N 117.565 117.565 120.517 -2.952 RESID 131 (F): HA 4.675 4.675 4.286 0.389 RESID 131 (F): CA 58.131 58.131 59.959 -1.829 RESID 131 (F): CB 39.403 39.403 39.288 0.115 RESID 131 (F): H 7.821 7.821 8.426 -0.605 RESID 132 (G): N 107.218 107.218 105.603 1.615 RESID 132 (G): CA 44.233 44.233 45.455 -1.222 RESID 132 (G): H 7.576 7.576 8.590 -1.014 RESID 133 (E): N 119.474 119.474 119.774 -0.300 RESID 133 (E): HA 4.199 4.199 4.413 -0.214 RESID 133 (E): CA 56.813 56.813 55.965 0.848 RESID 133 (E): CB 30.297 30.297 30.574 -0.277 RESID 133 (E): H 8.361 8.361 8.189 0.172 RESID 134 (L): N 122.290 122.290 121.196 1.094 RESID 134 (L): HA 4.444 4.444 4.093 0.351 RESID 134 (L): CA 54.495 54.495 55.423 -0.928 RESID 134 (L): CB 43.785 43.785 41.738 2.047 RESID 134 (L): H 8.526 8.526 8.219 0.307 RESID 135 (T): N 112.393 112.393 119.380 -6.987 RESID 135 (T): HA 4.347 4.347 4.554 -0.207 RESID 135 (T): CA 60.862 60.862 60.797 0.064 RESID 135 (T): CB 70.829 70.829 71.314 -0.485 RESID 135 (T): H 8.346 8.346 8.331 0.015 RESID 136 (D): N 121.170 121.170 122.806 -1.636 RESID 136 (D): HA 4.295 4.295 4.298 -0.003 RESID 136 (D): CA 57.765 57.765 57.971 -0.206 RESID 136 (D): CB 40.635 40.635 40.750 -0.115 RESID 136 (D): H 8.885 8.885 8.820 0.065 RESID 137 (E): N 118.293 118.293 119.019 -0.726 RESID 137 (E): HA 3.700 3.700 3.846 -0.146 RESID 137 (E): CA 59.591 59.591 59.404 0.187 RESID 137 (E): CB 29.498 29.498 29.391 0.107 RESID 137 (E): H 8.387 8.387 7.795 0.592 RESID 138 (N): N 117.938 117.938 117.822 0.116 RESID 138 (N): HA 4.401 4.401 4.461 -0.060 RESID 138 (N): CA 56.040 56.040 56.289 -0.249 RESID 138 (N): CB 38.843 38.843 38.407 0.436 RESID 138 (N): H 7.610 7.610 7.717 -0.107 RESID 139 (V): N 121.432 121.432 120.326 1.106 RESID 139 (V): HA 3.475 3.475 3.618 -0.143 RESID 139 (V): CA 67.405 67.405 66.361 1.044 RESID 139 (V): CB 31.989 31.989 31.013 0.976 RESID 139 (V): H 8.306 8.306 7.702 0.604 RESID 140 (K): N 120.257 120.257 119.994 0.263 RESID 140 (K): HA 4.114 4.114 3.952 0.162 RESID 140 (K): CA 59.645 59.645 59.612 0.033 RESID 140 (K): CB 32.378 32.378 32.217 0.161 RESID 140 (K): H 8.025 8.025 8.337 -0.312 RESID 141 (H): N 118.489 118.489 118.862 -0.373 RESID 141 (H): HA 3.960 3.960 4.012 -0.052 RESID 141 (H): CA 57.357 57.357 58.878 -1.521 RESID 141 (H): CB 28.293 28.293 29.990 -1.697 RESID 141 (H): H 8.499 8.499 7.829 0.670 RESID 142 (R): N 119.907 119.907 119.396 0.511 RESID 142 (R): HA 3.787 3.787 3.799 -0.012 RESID 142 (R): CA 60.931 60.931 59.837 1.094 RESID 142 (R): H 8.600 8.600 8.099 0.501 RESID 143 (K): N 118.992 118.992 119.686 -0.694 RESID 143 (K): HA 4.120 4.120 4.065 0.055 RESID 143 (K): CA 60.124 60.124 59.824 0.300 RESID 143 (K): CB 32.992 32.992 32.381 0.611 RESID 143 (K): H 8.052 8.052 7.810 0.242 RESID 144 (Y): N 119.935 119.935 118.570 1.365 RESID 144 (Y): HA 4.372 4.372 4.599 -0.227 RESID 144 (Y): CA 62.918 62.918 60.470 2.448 RESID 144 (Y): CB 40.011 40.011 38.274 1.737 RESID 144 (Y): H 8.228 8.228 8.197 0.031 RESID 145 (A): N 119.446 119.446 123.171 -3.725 RESID 145 (A): HA 4.005 4.005 4.226 -0.221 RESID 145 (A): CA 55.301 55.301 55.783 -0.482 RESID 145 (A): CB 18.967 18.967 18.568 0.399 RESID 145 (A): H 9.025 9.025 8.503 0.522 RESID 146 (R): N 116.463 116.463 117.632 -1.169 RESID 146 (R): HA 3.940 3.940 4.148 -0.208 RESID 146 (R): CA 60.209 60.209 58.886 1.323 RESID 146 (R): H 8.275 8.275 8.405 -0.130 RESID 147 (W): N 118.073 118.073 124.132 -6.059 RESID 147 (W): HA 4.303 4.303 4.432 -0.129 RESID 147 (W): CA 60.292 60.292 59.665 0.627 RESID 147 (W): CB 27.199 27.199 28.826 -1.627 RESID 147 (W): H 8.063 8.063 8.076 -0.013 RESID 148 (K): N 115.909 115.909 119.046 -3.137 RESID 148 (K): HA 2.796 2.796 3.106 -0.310 RESID 148 (K): CA 57.680 57.680 59.249 -1.569 RESID 148 (K): CB 31.530 31.530 31.369 0.161 RESID 148 (K): H 8.656 8.656 8.053 0.603 RESID 149 (A): N 116.937 116.937 120.299 -3.362 RESID 149 (A): HA 3.983 3.983 3.923 0.060 RESID 149 (A): CA 56.341 56.341 55.401 0.940 RESID 149 (A): CB 18.005 18.005 18.186 -0.181 RESID 149 (A): H 8.249 8.249 7.651 0.598 RESID 150 (T): N 132.715 132.715 113.330 19.385 RESID 150 (T): HA 4.049 4.049 4.106 -0.057 RESID 150 (T): CA 64.171 64.171 66.345 -2.174 RESID 150 (T): CB 69.087 69.087 68.901 0.186 RESID 150 (T): H 6.857 6.857 7.891 -1.034 RESID 151 (Y): N 125.564 125.564 124.253 1.311 RESID 151 (Y): HA 4.454 4.454 4.128 0.326 RESID 151 (Y): CA 60.267 60.267 61.844 -1.577 RESID 151 (Y): CB 39.284 39.284 38.032 1.252 RESID 151 (Y): H 9.172 9.172 8.197 0.975 RESID 152 (I): N 119.499 119.499 118.272 1.227 RESID 152 (I): HA 2.827 2.827 3.413 -0.586 RESID 152 (I): CA 65.997 65.997 63.645 2.352 RESID 152 (I): CB 38.320 38.320 36.210 2.110 RESID 152 (I): H 8.915 8.915 8.312 0.603 RESID 153 (H): N 116.427 116.427 119.917 -3.490 RESID 153 (H): HA 4.148 4.148 4.202 -0.054 RESID 153 (H): CA 60.549 60.549 59.737 0.812 RESID 153 (H): CB 31.190 31.190 29.784 1.406 RESID 153 (H): H 7.353 7.353 7.970 -0.617 RESID 154 (N): N 116.766 116.766 117.933 -1.167 RESID 154 (N): HA 4.235 4.235 4.391 -0.156 RESID 154 (N): CA 56.720 56.720 56.224 0.496 RESID 154 (N): CB 38.453 38.453 38.259 0.194 RESID 154 (N): H 8.394 8.394 8.605 -0.211 RESID 155 (C): N 118.022 118.022 118.339 -0.317 RESID 155 (C): HA 4.012 4.012 3.918 0.094 RESID 155 (C): CA 64.466 64.466 64.174 0.292 RESID 155 (C): CB 26.407 26.407 27.103 -0.696 RESID 155 (C): H 8.068 8.068 8.126 -0.058 RESID 156 (L): N 118.447 118.447 121.716 -3.269 RESID 156 (L): HA 4.057 4.057 3.853 0.204 RESID 156 (L): CA 58.199 58.199 57.868 0.331 RESID 156 (L): CB 40.317 40.317 41.904 -1.587 RESID 156 (L): H 8.205 8.205 7.970 0.235 RESID 157 (K): N 120.224 120.224 117.923 2.301 RESID 157 (K): HA 4.003 4.003 3.900 0.103 RESID 157 (K): CA 59.039 59.039 58.924 0.115 RESID 157 (K): CB 32.127 32.127 32.186 -0.059 RESID 157 (K): H 7.997 7.997 7.659 0.338 RESID 158 (N): N 115.229 115.229 114.806 0.423 RESID 158 (N): HA 4.850 4.850 4.654 0.196 RESID 158 (N): CA 53.186 53.186 53.696 -0.510 RESID 158 (N): CB 39.793 39.793 39.231 0.562 RESID 158 (N): H 7.493 7.493 7.676 -0.183 RESID 159 (G): N 108.932 108.932 109.325 -0.393 RESID 159 (G): CA 46.628 46.628 45.274 1.354 RESID 159 (G): H 7.840 7.840 8.030 -0.190 RESID 160 (E): N 119.993 119.993 120.628 -0.635 RESID 160 (E): HA 4.546 4.546 4.540 0.006 RESID 160 (E): CA 54.309 54.309 54.528 -0.219 RESID 160 (E): CB 32.188 32.188 32.101 0.087 RESID 160 (E): H 8.294 8.294 7.948 0.346 RESID 161 (T): N 121.060 121.060 121.226 -0.166 RESID 161 (T): HA 4.454 4.454 4.210 0.244 RESID 161 (T): CA 60.267 60.267 61.162 -0.895 RESID 161 (T): CB 69.918 69.918 68.715 1.204 RESID 161 (T): H 8.845 8.845 8.227 0.618 N HA C CA CB H RESID 3 (A): -0.343 -0.076 ----- 0.121 -0.417 0.114 RESID 4 (L): 0.664 -0.107 ----- 0.181 -1.970 -0.314 RESID 5 (A): 3.930 0.272 ----- -0.360 -0.349 0.594 RESID 6 (P): ----- 0.002 ----- 0.024 0.001 ----- RESID 7 (L): -1.435 -0.020 ----- 0.083 -0.361 0.234 RESID 9 (P): ----- 0.072 ----- -0.397 -0.356 ----- RESID 10 (L): 3.438 -0.821 ----- 1.733 1.514 -0.049 RESID 11 (P): ----- 0.037 ----- -0.607 0.213 ----- RESID 12 (A): 4.484 0.013 ----- 0.695 -0.582 0.554 RESID 13 (Q): 0.704 -0.005 ----- 0.452 0.213 1.205 RESID 14 (F): -1.140 0.270 ----- -2.629 -1.559 0.824 RESID 15 (K): 0.501 0.076 ----- 1.044 0.190 -0.632 RESID 16 (S): -2.669 0.149 ----- -0.063 -0.031 0.802 RESID 17 (I): -5.841 1.828 ----- -1.414 1.777 0.004 RESID 18 (Q): 0.513 0.110 ----- 0.059 1.188 -0.026 RESID 19 (H): 0.935 0.286 ----- -0.933 0.033 1.896 RESID 20 (H): 3.888 -0.303 ----- 3.897 0.728 0.147 RESID 21 (L): -2.090 0.099 ----- -0.407 -0.176 -0.690 RESID 22 (R): 2.943 0.300 ----- -0.115 -0.743 -0.484 RESID 23 (T): 1.047 0.296 ----- 0.371 -0.123 0.556 RESID 24 (A): 1.051 -0.082 ----- 1.429 0.951 0.221 RESID 25 (Q): -1.010 0.492 ----- -0.608 0.335 -0.456 RESID 26 (E): -0.620 0.085 ----- -0.392 0.491 0.746 RESID 27 (H): -3.514 0.126 ----- -0.075 -0.013 -0.324 RESID 28 (D): 3.937 0.085 ----- 2.186 -0.202 -0.723 RESID 29 (K): -2.520 0.226 ----- -0.266 0.075 0.670 RESID 30 (R): -1.014 -0.131 ----- 1.246 ----- 0.011 RESID 31 (D): -7.219 -0.285 ----- 0.679 -1.109 0.327 RESID 32 (P): ----- 0.123 ----- -0.800 0.777 ----- RESID 33 (V): -0.747 -0.049 ----- 0.233 0.073 -0.458 RESID 34 (V): 1.363 -0.143 ----- 0.594 1.847 -0.536 RESID 35 (A): -1.127 -0.007 ----- 1.021 1.093 0.446 RESID 36 (Y): -1.750 -0.069 ----- -0.017 -0.072 0.084 RESID 37 (Y): -0.583 0.080 ----- 2.271 -0.354 0.342 RESID 38 (C): -2.259 0.777 ----- 2.181 0.844 0.278 RESID 39 (R): -2.023 0.017 ----- 1.203 0.862 -0.706 RESID 40 (L): 3.023 0.144 ----- 0.317 0.586 1.039 RESID 41 (Y): -0.775 -0.097 ----- 0.573 1.262 0.854 RESID 42 (A): 1.175 0.036 ----- 0.178 0.232 0.332 RESID 43 (M): 0.549 -0.129 ----- 0.787 0.863 0.690 RESID 44 (Q): -2.264 -0.092 ----- 0.674 -0.510 0.728 RESID 45 (T): 0.107 -0.255 ----- 0.498 -0.129 0.047 RESID 46 (G): 0.525 ----- ----- 0.188 ----- -0.002 RESID 47 (M): -0.294 -0.260 ----- 0.273 0.435 0.408 RESID 48 (K): -2.529 0.002 ----- -0.245 ----- -0.332 RESID 49 (I): 1.723 -0.006 ----- 1.186 0.767 -0.363 RESID 50 (D): -2.323 -0.218 ----- 1.860 -1.946 0.325 RESID 51 (S): 5.174 0.237 ----- -1.841 -0.276 0.374 RESID 52 (K): 0.215 -0.073 ----- 0.672 2.424 1.225 RESID 53 (T): 6.175 -0.159 ----- 1.216 -2.442 1.706 RESID 54 (P): ----- -0.206 ----- 2.557 -0.389 ----- RESID 55 (E): -2.783 0.101 ----- 0.670 -0.189 1.351 RESID 56 (C): 1.746 -0.296 ----- 1.001 -0.805 -0.392 RESID 57 (R): -1.592 0.067 ----- 0.483 -0.069 0.523 RESID 58 (K): 0.145 0.131 ----- -0.069 ----- 0.778 RESID 59 (F): -0.602 -0.292 ----- 1.613 0.779 0.077 RESID 60 (L): -2.127 0.276 ----- -0.552 -0.023 -0.044 RESID 61 (S): -0.006 0.224 ----- 0.443 0.912 0.146 RESID 62 (K): -1.901 0.302 ----- -1.370 -0.803 0.154 RESID 63 (L): 1.805 0.145 ----- 0.438 0.410 0.432 RESID 64 (M): 2.580 0.332 ----- -1.060 -0.378 0.279 RESID 65 (D): -0.585 0.240 ----- -0.002 -0.524 -0.044 RESID 66 (Q): 1.061 0.193 ----- 1.227 -0.365 -0.035 RESID 67 (L): -0.549 0.192 ----- 0.812 0.711 0.364 RESID 68 (E): 0.449 0.151 ----- 0.237 0.500 0.724 RESID 69 (A): -0.564 0.137 ----- 0.120 -0.007 0.257 RESID 70 (L): 0.474 0.171 ----- 0.000 1.911 -0.189 RESID 71 (K): 0.766 -0.180 ----- 0.672 0.101 0.733 RESID 72 (K): -0.559 0.108 ----- 0.090 0.363 0.137 RESID 73 (Q): 0.419 0.072 ----- 0.029 0.402 -0.237 RESID 74 (L): 2.238 0.233 ----- 0.549 0.798 0.316 RESID 75 (G): -0.969 ----- ----- 1.718 ----- -0.049 RESID 76 (D): 3.032 0.569 ----- -1.651 -0.457 0.022 RESID 77 (N): 2.755 0.161 ----- 0.097 1.265 -0.424 RESID 78 (E): 6.526 0.231 ----- -0.656 0.225 0.578 RESID 79 (A): -5.080 0.043 ----- -1.704 0.769 0.061 RESID 80 (I): 0.698 0.428 ----- -2.732 -1.149 0.829 RESID 81 (T): -1.769 0.227 ----- -0.943 0.056 -0.044 RESID 82 (Q): -1.262 0.218 ----- 0.029 -0.389 0.202 RESID 83 (E): 2.337 -0.120 ----- 1.814 0.058 0.334 RESID 84 (I): -4.640 -0.003 ----- 0.740 1.653 0.729 RESID 85 (V): 4.099 0.022 ----- -0.251 -0.142 -0.504 RESID 86 (G): 2.365 ----- ----- 1.899 ----- 0.393 RESID 87 (C): 0.449 -0.905 ----- -0.492 -0.242 -0.408 RESID 88 (A): -2.256 0.284 ----- 0.169 -0.117 -0.568 RESID 89 (H): -0.859 -0.054 ----- -0.471 0.374 0.090 RESID 90 (L): 1.421 0.139 ----- -0.450 -0.545 0.356 RESID 91 (E): -0.089 0.185 ----- 0.404 0.235 0.686 RESID 92 (N): -1.199 0.133 ----- 0.052 0.164 0.213 RESID 93 (Y): -0.131 0.388 ----- -0.954 0.968 -0.488 RESID 94 (A): -1.912 -0.052 ----- 0.002 -0.129 0.534 RESID 95 (L): -1.730 0.294 ----- -0.007 -0.101 -0.042 RESID 96 (K): -0.173 0.133 ----- 0.437 -0.365 0.193 RESID 97 (M): 0.601 -0.032 ----- 1.723 0.874 -0.003 RESID 98 (F): -1.315 -0.220 ----- -0.011 0.912 0.026 RESID 99 (L): -0.461 0.309 ----- -0.539 0.235 0.711 RESID 100 (Y): -0.448 0.485 ----- -1.010 -0.704 -0.334 RESID 101 (A): 3.014 -0.741 ----- 0.552 -1.958 -0.575 RESID 102 (D): -1.078 0.174 ----- -0.441 2.949 0.685 RESID 103 (N): -0.957 0.104 ----- -0.245 -0.668 0.304 RESID 104 (E): 1.227 -0.073 ----- 0.074 -0.508 0.241 RESID 105 (D): 0.304 -0.140 ----- 1.225 3.155 0.400 RESID 106 (R): -3.986 -0.166 ----- 1.771 ----- 0.913 RESID 107 (A): 2.199 0.289 ----- -0.805 0.079 0.100 RESID 108 (G): 3.289 ----- ----- 1.150 ----- 0.533 RESID 109 (R): 1.556 0.013 ----- 1.604 ----- 0.627 RESID 110 (F): -3.597 0.682 ----- -1.849 -0.080 -0.574 RESID 111 (H): -2.459 0.126 ----- -0.015 1.850 -0.857 RESID 113 (N): ----- 0.315 ----- 0.558 -1.049 ----- RESID 114 (M): 2.536 0.288 ----- -0.637 ----- 0.904 RESID 115 (I): 4.025 -0.017 ----- 1.594 1.519 0.113 RESID 116 (K): -2.623 -0.226 ----- 0.413 -0.465 0.479 RESID 117 (S): -0.267 ----- ----- ----- ----- 0.018 RESID 118 (F): 0.723 0.240 ----- 1.001 0.899 0.462 RESID 119 (Y): -1.972 -0.140 ----- -0.350 0.575 0.478 RESID 120 (T): 2.676 0.009 ----- 0.088 -0.395 1.068 RESID 121 (A): 0.649 0.249 ----- 1.447 -0.762 0.576 RESID 122 (S): -2.579 0.090 ----- 1.729 -0.097 0.211 RESID 123 (L): -0.964 0.383 ----- -0.548 0.292 -0.099 RESID 124 (L): -1.478 0.157 ----- -0.666 1.016 0.908 RESID 125 (I): -1.029 0.325 ----- 0.092 -0.146 0.389 RESID 126 (D): -1.994 -0.076 ----- 0.181 -0.718 -0.098 RESID 127 (V): 2.159 -0.672 ----- 0.191 -0.734 0.057 RESID 128 (I): 1.175 0.081 ----- -0.254 -0.124 0.172 RESID 129 (T): -1.335 0.863 ----- -1.641 1.534 -0.456 RESID 130 (V): 0.723 0.424 ----- -0.536 0.386 0.859 RESID 131 (F): -2.952 0.389 ----- -1.829 0.115 -0.605 RESID 132 (G): 1.615 ----- ----- -1.222 ----- -1.014 RESID 133 (E): -0.300 -0.214 ----- 0.848 -0.277 0.172 RESID 134 (L): 1.094 0.351 ----- -0.928 2.047 0.307 RESID 135 (T): -6.987 -0.207 ----- 0.064 -0.485 0.015 RESID 136 (D): -1.636 -0.003 ----- -0.206 -0.115 0.065 RESID 137 (E): -0.726 -0.146 ----- 0.187 0.107 0.592 RESID 138 (N): 0.116 -0.060 ----- -0.249 0.436 -0.107 RESID 139 (V): 1.106 -0.143 ----- 1.044 0.976 0.604 RESID 140 (K): 0.263 0.162 ----- 0.033 0.161 -0.312 RESID 141 (H): -0.373 -0.052 ----- -1.521 -1.697 0.670 RESID 142 (R): 0.511 -0.012 ----- 1.094 ----- 0.501 RESID 143 (K): -0.694 0.055 ----- 0.300 0.611 0.242 RESID 144 (Y): 1.365 -0.227 ----- 2.448 1.737 0.031 RESID 145 (A): -3.725 -0.221 ----- -0.482 0.399 0.522 RESID 146 (R): -1.169 -0.208 ----- 1.323 ----- -0.130 RESID 147 (W): -6.059 -0.129 ----- 0.627 -1.627 -0.013 RESID 148 (K): -3.137 -0.310 ----- -1.569 0.161 0.603 RESID 149 (A): -3.362 0.060 ----- 0.940 -0.181 0.598 RESID 150 (T): 19.385 -0.057 ----- -2.174 0.186 -1.034 RESID 151 (Y): 1.311 0.326 ----- -1.577 1.252 0.975 RESID 152 (I): 1.227 -0.586 ----- 2.352 2.110 0.603 RESID 153 (H): -3.490 -0.054 ----- 0.812 1.406 -0.617 RESID 154 (N): -1.167 -0.156 ----- 0.496 0.194 -0.211 RESID 155 (C): -0.317 0.094 ----- 0.292 -0.696 -0.058 RESID 156 (L): -3.269 0.204 ----- 0.331 -1.587 0.235 RESID 157 (K): 2.301 0.103 ----- 0.115 -0.059 0.338 RESID 158 (N): 0.423 0.196 ----- -0.510 0.562 -0.183 RESID 159 (G): -0.393 ----- ----- 1.354 ----- -0.190 RESID 160 (E): -0.635 0.006 ----- -0.219 0.087 0.346 RESID 161 (T): -0.166 0.244 ----- -0.895 1.204 0.618 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 152 Average Difference: 0.029 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 163 Average Difference: -0.075 +/- 0.304 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: 1.076 ppm Count: 157 Average Difference: -0.204 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 143 Average Difference: -0.179 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 152 Average Difference: -0.213 +/- 0.511 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 126.256 0.090 RESID 2 (A): HA 4.333 4.333 4.642 -0.309 RESID 2 (A): CA 52.369 52.369 51.894 0.475 RESID 2 (A): CB 19.211 19.211 21.790 -2.579 RESID 2 (A): H 8.496 8.496 8.144 0.352 RESID 3 (A): N 123.719 123.719 122.996 0.723 RESID 3 (A): HA 4.358 4.358 4.632 -0.274 RESID 3 (A): CA 52.242 52.242 51.528 0.715 RESID 3 (A): CB 19.113 19.113 19.700 -0.587 RESID 3 (A): H 8.331 8.331 8.218 0.113 RESID 4 (L): N 121.877 121.877 123.576 -1.699 RESID 4 (L): HA 4.422 4.422 4.302 0.120 RESID 4 (L): CA 54.163 54.163 53.960 0.203 RESID 4 (L): CB 42.639 42.639 42.488 0.151 RESID 4 (L): H 8.202 8.202 8.302 -0.100 RESID 5 (A): N 128.382 128.382 126.091 2.291 RESID 5 (A): HA 4.584 4.584 4.490 0.094 RESID 5 (A): CA 50.456 50.456 49.992 0.464 RESID 5 (A): CB 18.009 18.009 18.566 -0.557 RESID 5 (A): H 8.715 8.715 8.226 0.489 RESID 6 (P): HA 4.406 4.406 4.469 -0.063 RESID 6 (P): CA 62.812 62.812 62.769 0.043 RESID 6 (P): CB 32.353 32.353 32.260 0.093 RESID 7 (L): N 122.373 122.373 122.893 -0.520 RESID 7 (L): HA 4.451 4.451 4.621 -0.170 RESID 7 (L): CA 53.208 53.208 52.223 0.985 RESID 7 (L): CB 41.141 41.141 41.795 -0.654 RESID 7 (L): H 8.382 8.382 8.083 0.299 RESID 9 (P): HA 4.330 4.330 4.368 -0.038 RESID 9 (P): CA 62.985 62.985 63.808 -0.823 RESID 9 (P): CB 31.909 31.909 32.103 -0.194 RESID 10 (L): N 126.178 126.178 124.810 1.368 RESID 10 (L): HA 3.883 3.883 4.702 -0.819 RESID 10 (L): CA 53.354 53.354 52.162 1.192 RESID 10 (L): CB 43.252 43.252 42.682 0.570 RESID 10 (L): H 8.280 8.280 8.173 0.107 RESID 11 (P): HA 4.315 4.315 4.545 -0.230 RESID 11 (P): CA 62.223 62.223 62.213 0.010 RESID 11 (P): CB 32.582 32.582 32.756 -0.174 RESID 12 (A): N 128.470 128.470 125.570 2.900 RESID 12 (A): HA 4.047 4.047 3.975 0.072 RESID 12 (A): CA 55.389 55.389 54.736 0.653 RESID 12 (A): CB 18.135 18.135 18.565 -0.430 RESID 12 (A): H 8.938 8.938 8.638 0.300 RESID 13 (Q): N 115.179 115.179 117.221 -2.042 RESID 13 (Q): HA 4.167 4.167 3.873 0.294 RESID 13 (Q): CA 58.534 58.534 58.136 0.397 RESID 13 (Q): CB 28.423 28.423 28.306 0.117 RESID 13 (Q): H 9.571 9.571 8.261 1.310 RESID 14 (F): N 117.183 117.183 115.253 1.930 RESID 14 (F): HA 4.989 4.989 4.772 0.217 RESID 14 (F): CA 52.458 52.458 56.155 -3.697 RESID 14 (F): CB 37.036 37.036 37.304 -0.268 RESID 14 (F): H 8.094 8.094 7.953 0.141 RESID 15 (K): N 121.716 121.716 122.227 -0.511 RESID 15 (K): HA 3.951 3.951 4.043 -0.092 RESID 15 (K): CA 60.431 60.431 59.898 0.533 RESID 15 (K): CB 32.349 32.349 32.392 -0.043 RESID 15 (K): H 7.479 7.479 7.868 -0.389 RESID 16 (S): N 111.152 111.152 113.368 -2.216 RESID 16 (S): HA 4.523 4.523 4.284 0.239 RESID 16 (S): CA 61.324 61.324 61.670 -0.346 RESID 16 (S): CB 63.099 63.099 63.217 -0.118 RESID 16 (S): H 8.789 8.789 8.617 0.172 RESID 17 (I): N 113.283 113.283 115.376 -2.093 RESID 17 (I): HA 5.912 5.912 4.488 1.424 RESID 17 (I): CA 61.155 61.155 62.745 -1.590 RESID 17 (I): CB 38.214 38.214 37.429 0.785 RESID 17 (I): H 7.778 7.778 7.913 -0.135 RESID 18 (Q): N 122.478 122.478 121.704 0.774 RESID 18 (Q): HA 3.972 3.972 3.965 0.007 RESID 18 (Q): CA 59.674 59.674 59.425 0.249 RESID 18 (Q): CB 29.468 29.468 28.020 1.448 RESID 18 (Q): H 7.972 7.972 8.115 -0.143 RESID 19 (H): N 118.582 118.582 117.746 0.836 RESID 19 (H): HA 4.610 4.610 4.359 0.251 RESID 19 (H): CA 58.854 58.854 60.043 -1.189 RESID 19 (H): CB 29.788 29.788 29.880 -0.092 RESID 19 (H): H 9.382 9.382 8.136 1.246 RESID 20 (H): N 123.550 123.550 119.178 4.372 RESID 20 (H): HA 4.169 4.169 4.533 -0.364 RESID 20 (H): CA 62.437 62.437 59.563 2.874 RESID 20 (H): CB 30.509 30.509 30.137 0.372 RESID 20 (H): H 8.425 8.425 7.990 0.435 RESID 21 (L): N 118.688 118.688 120.252 -1.564 RESID 21 (L): HA 4.225 4.225 4.026 0.199 RESID 21 (L): CA 57.862 57.862 58.742 -0.880 RESID 21 (L): CB 41.548 41.548 41.413 0.134 RESID 21 (L): H 8.105 8.105 8.274 -0.169 RESID 22 (R): N 121.995 121.995 118.435 3.560 RESID 22 (R): HA 4.433 4.433 4.164 0.269 RESID 22 (R): CA 59.281 59.281 58.503 0.778 RESID 22 (R): CB 29.026 29.026 29.247 -0.221 RESID 22 (R): H 8.076 8.076 8.161 -0.085 RESID 23 (T): N 117.608 117.608 117.143 0.465 RESID 23 (T): HA 4.490 4.490 4.133 0.357 RESID 23 (T): CA 67.059 67.059 66.714 0.345 RESID 23 (T): CB 68.440 68.440 68.445 -0.005 RESID 23 (T): H 8.411 8.411 7.938 0.473 RESID 24 (A): N 126.197 126.197 125.119 1.078 RESID 24 (A): HA 4.074 4.074 4.109 -0.035 RESID 24 (A): CA 56.594 56.594 55.393 1.201 RESID 24 (A): CB 19.221 19.221 18.235 0.986 RESID 24 (A): H 8.290 8.290 8.661 -0.371 RESID 25 (Q): N 116.442 116.442 117.355 -0.913 RESID 25 (Q): HA 4.498 4.498 3.960 0.538 RESID 25 (Q): CA 58.438 58.438 59.038 -0.600 RESID 25 (Q): CB 28.774 28.774 28.123 0.651 RESID 25 (Q): H 7.836 7.836 8.153 -0.317 RESID 26 (E): N 118.281 118.281 119.622 -1.341 RESID 26 (E): HA 4.236 4.236 4.101 0.135 RESID 26 (E): CA 58.339 58.339 58.778 -0.439 RESID 26 (E): CB 30.354 30.354 29.683 0.671 RESID 26 (E): H 8.580 8.580 7.770 0.810 RESID 27 (H): N 114.812 114.812 118.808 -3.996 RESID 27 (H): HA 4.460 4.460 4.336 0.124 RESID 27 (H): CA 59.441 59.441 59.272 0.170 RESID 27 (H): CB 29.285 29.285 29.831 -0.546 RESID 27 (H): H 8.048 8.048 8.592 -0.544 RESID 28 (D): N 124.437 124.437 120.165 4.272 RESID 28 (D): HA 4.448 4.448 4.487 -0.039 RESID 28 (D): CA 59.369 59.369 56.776 2.594 RESID 28 (D): CB 40.560 40.560 40.917 -0.357 RESID 28 (D): H 7.765 7.765 8.722 -0.957 RESID 29 (K): N 113.627 113.627 118.544 -4.917 RESID 29 (K): HA 4.548 4.548 4.139 0.409 RESID 29 (K): CA 56.571 56.571 58.292 -1.721 RESID 29 (K): CB 32.953 32.953 32.897 0.056 RESID 29 (K): H 8.256 8.256 7.538 0.718 RESID 30 (R): N 117.650 117.650 118.105 -0.455 RESID 30 (R): HA 4.339 4.339 4.347 -0.008 RESID 30 (R): CA 58.357 58.357 57.699 0.658 RESID 30 (R): H 7.785 7.785 7.665 0.120 RESID 31 (D): N 112.102 112.102 119.109 -7.007 RESID 31 (D): HA 4.951 4.951 5.171 -0.220 RESID 31 (D): CA 52.436 52.436 52.025 0.411 RESID 31 (D): CB 40.928 40.928 41.827 -0.899 RESID 31 (D): H 8.843 8.843 8.548 0.295 RESID 32 (P): HA 4.506 4.506 4.603 -0.097 RESID 32 (P): CA 64.259 64.259 64.993 -0.734 RESID 32 (P): CB 33.084 33.084 32.486 0.598 RESID 33 (V): N 117.641 117.641 119.521 -1.880 RESID 33 (V): HA 3.591 3.591 3.735 -0.144 RESID 33 (V): CA 66.731 66.731 66.223 0.508 RESID 33 (V): CB 31.200 31.200 31.077 0.123 RESID 33 (V): H 7.787 7.787 8.129 -0.342 RESID 34 (V): N 120.765 120.765 119.644 1.121 RESID 34 (V): HA 3.645 3.645 3.810 -0.165 RESID 34 (V): CA 67.229 67.229 66.628 0.601 RESID 34 (V): CB 32.648 32.648 30.857 1.791 RESID 34 (V): H 7.320 7.320 7.782 -0.462 RESID 35 (A): N 121.881 121.881 122.430 -0.549 RESID 35 (A): HA 4.005 4.005 4.054 -0.049 RESID 35 (A): CA 56.220 56.220 55.090 1.130 RESID 35 (A): CB 19.486 19.486 18.472 1.014 RESID 35 (A): H 8.194 8.194 7.673 0.520 RESID 36 (Y): N 118.346 118.346 120.391 -2.045 RESID 36 (Y): HA 3.910 3.910 3.976 -0.066 RESID 36 (Y): CA 62.396 62.396 62.531 -0.135 RESID 36 (Y): CB 38.342 38.342 38.444 -0.102 RESID 36 (Y): H 8.369 8.369 8.112 0.257 RESID 37 (Y): N 117.043 117.043 117.418 -0.375 RESID 37 (Y): HA 4.177 4.177 4.144 0.033 RESID 37 (Y): CA 64.321 64.321 62.392 1.929 RESID 37 (Y): CB 37.735 37.735 38.126 -0.391 RESID 37 (Y): H 8.279 8.279 8.099 0.180 RESID 38 (C): N 116.909 116.909 119.445 -2.536 RESID 38 (C): HA 4.485 4.485 3.797 0.688 RESID 38 (C): CA 64.576 64.576 64.266 0.310 RESID 38 (C): CB 28.156 28.156 27.442 0.714 RESID 38 (C): H 8.788 8.788 8.253 0.535 RESID 39 (R): N 117.357 117.357 119.423 -2.066 RESID 39 (R): HA 3.921 3.921 3.986 -0.065 RESID 39 (R): CA 60.531 60.531 58.868 1.663 RESID 39 (R): CB 30.641 30.641 29.570 1.071 RESID 39 (R): H 7.211 7.211 8.052 -0.841 RESID 40 (L): N 123.460 123.460 120.807 2.653 RESID 40 (L): HA 3.948 3.948 3.753 0.195 RESID 40 (L): CA 58.432 58.432 58.315 0.117 RESID 40 (L): CB 42.217 42.217 41.629 0.588 RESID 40 (L): H 8.486 8.486 7.447 1.039 RESID 41 (Y): N 118.896 118.896 119.661 -0.765 RESID 41 (Y): HA 3.858 3.858 3.928 -0.070 RESID 41 (Y): CA 61.847 61.847 61.281 0.566 RESID 41 (Y): CB 39.234 39.234 37.871 1.363 RESID 41 (Y): H 8.676 8.676 7.957 0.719 RESID 42 (A): N 123.872 123.872 121.648 2.224 RESID 42 (A): HA 3.628 3.628 3.456 0.172 RESID 42 (A): CA 55.368 55.368 54.807 0.561 RESID 42 (A): CB 18.565 18.565 18.038 0.527 RESID 42 (A): H 8.070 8.070 7.814 0.256 RESID 43 (M): N 118.257 118.257 119.553 -1.296 RESID 43 (M): HA 3.817 3.817 3.870 -0.053 RESID 43 (M): CA 59.088 59.088 58.326 0.762 RESID 43 (M): CB 32.378 32.378 31.878 0.500 RESID 43 (M): H 8.543 8.543 8.010 0.533 RESID 44 (Q): N 117.033 117.033 115.988 1.045 RESID 44 (Q): HA 3.906 3.906 3.983 -0.077 RESID 44 (Q): CA 59.250 59.250 58.524 0.726 RESID 44 (Q): CB 28.186 28.186 27.955 0.231 RESID 44 (Q): H 8.484 8.484 7.981 0.503 RESID 45 (T): N 116.654 116.654 117.747 -1.093 RESID 45 (T): HA 3.606 3.606 3.895 -0.289 RESID 45 (T): CA 66.719 66.719 66.735 -0.016 RESID 45 (T): CB 67.811 67.811 67.803 0.008 RESID 45 (T): H 8.073 8.073 8.042 0.031 RESID 46 (G): N 110.188 110.188 109.566 0.622 RESID 46 (G): CA 47.011 47.011 47.176 -0.165 RESID 46 (G): H 8.546 8.546 8.655 -0.109 RESID 47 (M): N 118.306 118.306 119.904 -1.598 RESID 47 (M): HA 3.989 3.989 4.246 -0.257 RESID 47 (M): CA 58.344 58.344 58.822 -0.478 RESID 47 (M): CB 32.901 32.901 32.285 0.616 RESID 47 (M): H 8.279 8.279 7.817 0.462 RESID 48 (K): N 117.055 117.055 118.769 -1.714 RESID 48 (K): HA 4.133 4.133 4.049 0.084 RESID 48 (K): CA 58.197 58.197 58.724 -0.527 RESID 48 (K): H 7.105 7.105 7.358 -0.253 RESID 49 (I): N 121.121 121.121 117.882 3.239 RESID 49 (I): HA 3.844 3.844 3.822 0.022 RESID 49 (I): CA 64.961 64.961 64.224 0.737 RESID 49 (I): CB 39.355 39.355 38.444 0.911 RESID 49 (I): H 7.723 7.723 7.828 -0.105 RESID 50 (D): N 116.248 116.248 117.809 -1.561 RESID 50 (D): HA 4.615 4.615 4.642 -0.027 RESID 50 (D): CA 55.584 55.584 55.581 0.003 RESID 50 (D): CB 41.211 41.211 42.885 -1.674 RESID 50 (D): H 8.311 8.311 8.018 0.293 RESID 51 (S): N 116.148 116.148 112.528 3.620 RESID 51 (S): HA 4.694 4.694 4.548 0.146 RESID 51 (S): CA 56.735 56.735 59.519 -2.784 RESID 51 (S): CB 64.438 64.438 65.019 -0.581 RESID 51 (S): H 8.533 8.533 8.579 -0.046 RESID 52 (K): N 122.414 122.414 122.495 -0.081 RESID 52 (K): HA 4.563 4.563 4.606 -0.043 RESID 52 (K): CA 57.200 57.200 56.100 1.100 RESID 52 (K): CB 35.575 35.575 32.607 2.968 RESID 52 (K): H 9.064 9.064 8.216 0.848 RESID 53 (T): N 122.347 122.347 117.083 5.264 RESID 53 (T): HA 4.403 4.403 4.654 -0.251 RESID 53 (T): CA 61.945 61.945 60.920 1.025 RESID 53 (T): CB 68.434 68.434 70.396 -1.962 RESID 53 (T): H 9.516 9.516 8.155 1.361 RESID 54 (P): HA 4.178 4.178 4.416 -0.238 RESID 54 (P): CA 67.090 67.090 64.803 2.287 RESID 54 (P): CB 31.950 31.950 32.127 -0.177 RESID 55 (E): N 116.800 116.800 119.799 -2.999 RESID 55 (E): HA 4.153 4.153 4.204 -0.051 RESID 55 (E): CA 60.231 60.231 60.100 0.131 RESID 55 (E): CB 29.050 29.050 28.967 0.083 RESID 55 (E): H 9.503 9.503 9.148 0.355 RESID 56 (C): N 119.390 119.390 117.962 1.428 RESID 56 (C): HA 3.884 3.884 4.459 -0.575 RESID 56 (C): CA 63.432 63.432 63.456 -0.024 RESID 56 (C): CB 27.203 27.203 27.797 -0.594 RESID 56 (C): H 7.250 7.250 8.199 -0.949 RESID 57 (R): N 120.006 120.006 121.065 -1.059 RESID 57 (R): HA 4.005 4.005 3.967 0.038 RESID 57 (R): CA 60.296 60.296 59.850 0.446 RESID 57 (R): CB 29.909 29.909 30.037 -0.128 RESID 57 (R): H 8.360 8.360 8.125 0.235 RESID 58 (K): N 119.411 119.411 119.001 0.410 RESID 58 (K): HA 4.184 4.184 4.067 0.117 RESID 58 (K): CA 59.371 59.371 59.399 -0.028 RESID 58 (K): H 8.514 8.514 7.878 0.636 RESID 59 (F): N 120.238 120.238 121.002 -0.764 RESID 59 (F): HA 3.867 3.867 4.121 -0.254 RESID 59 (F): CA 63.358 63.358 61.703 1.655 RESID 59 (F): CB 39.924 39.924 39.179 0.744 RESID 59 (F): H 7.830 7.830 8.353 -0.523 RESID 60 (L): N 117.422 117.422 118.836 -1.414 RESID 60 (L): HA 4.110 4.110 3.824 0.286 RESID 60 (L): CA 58.092 58.092 58.319 -0.227 RESID 60 (L): CB 41.629 41.629 41.564 0.065 RESID 60 (L): H 8.803 8.803 8.681 0.122 RESID 61 (S): N 114.937 114.937 114.999 -0.062 RESID 61 (S): HA 4.312 4.312 4.026 0.286 RESID 61 (S): CA 62.010 62.010 61.973 0.037 RESID 61 (S): CB 62.924 62.924 62.806 0.118 RESID 61 (S): H 8.247 8.247 7.801 0.446 RESID 62 (K): N 120.425 120.425 121.896 -1.471 RESID 62 (K): HA 4.286 4.286 3.954 0.332 RESID 62 (K): CA 57.325 57.325 59.215 -1.889 RESID 62 (K): CB 31.077 31.077 32.247 -1.170 RESID 62 (K): H 7.662 7.662 7.674 -0.012 RESID 63 (L): N 123.769 123.769 121.403 2.366 RESID 63 (L): HA 4.058 4.058 4.131 -0.073 RESID 63 (L): CA 58.024 58.024 57.430 0.594 RESID 63 (L): CB 41.483 41.483 41.639 -0.156 RESID 63 (L): H 8.345 8.345 7.706 0.639 RESID 64 (M): N 121.079 121.079 119.165 1.914 RESID 64 (M): HA 4.262 4.262 3.860 0.402 RESID 64 (M): CA 58.948 58.948 59.713 -0.765 RESID 64 (M): CB 31.917 31.917 32.170 -0.253 RESID 64 (M): H 8.722 8.722 8.264 0.458 RESID 65 (D): N 119.362 119.362 119.036 0.326 RESID 65 (D): HA 4.506 4.506 4.492 0.014 RESID 65 (D): CA 57.689 57.689 57.544 0.145 RESID 65 (D): CB 40.221 40.221 40.912 -0.691 RESID 65 (D): H 7.984 7.984 7.810 0.174 RESID 66 (Q): N 120.230 120.230 119.443 0.787 RESID 66 (Q): HA 4.207 4.207 4.028 0.179 RESID 66 (Q): CA 60.143 60.143 58.639 1.504 RESID 66 (Q): CB 28.524 28.524 28.805 -0.281 RESID 66 (Q): H 7.838 7.838 7.541 0.297 RESID 67 (L): N 120.442 120.442 120.875 -0.433 RESID 67 (L): HA 4.012 4.012 3.743 0.269 RESID 67 (L): CA 59.069 59.069 58.487 0.582 RESID 67 (L): CB 42.386 42.386 41.720 0.666 RESID 67 (L): H 8.453 8.453 8.188 0.265 RESID 68 (E): N 118.525 118.525 117.823 0.702 RESID 68 (E): HA 4.134 4.134 3.992 0.142 RESID 68 (E): CA 59.336 59.336 59.294 0.042 RESID 68 (E): CB 29.597 29.597 28.884 0.714 RESID 68 (E): H 8.679 8.679 7.888 0.791 RESID 69 (A): N 122.693 122.693 123.566 -0.873 RESID 69 (A): HA 4.258 4.258 4.057 0.201 RESID 69 (A): CA 55.177 55.177 55.049 0.128 RESID 69 (A): CB 18.333 18.333 18.176 0.157 RESID 69 (A): H 8.013 8.013 8.062 -0.049 RESID 70 (L): N 120.569 120.569 120.011 0.558 RESID 70 (L): HA 4.146 4.146 4.025 0.121 RESID 70 (L): CA 58.103 58.103 57.748 0.355 RESID 70 (L): CB 42.883 42.883 41.023 1.860 RESID 70 (L): H 8.646 8.646 8.345 0.301 RESID 71 (K): N 119.846 119.846 119.139 0.707 RESID 71 (K): HA 3.571 3.571 3.737 -0.166 RESID 71 (K): CA 60.476 60.476 59.821 0.655 RESID 71 (K): CB 32.353 32.353 32.237 0.116 RESID 71 (K): H 8.729 8.729 7.982 0.747 RESID 72 (K): N 117.690 117.690 119.408 -1.718 RESID 72 (K): HA 4.126 4.126 3.974 0.152 RESID 72 (K): CA 59.154 59.154 58.787 0.367 RESID 72 (K): CB 32.415 32.415 32.199 0.216 RESID 72 (K): H 7.767 7.767 7.763 0.004 RESID 73 (Q): N 119.383 119.383 116.866 2.517 RESID 73 (Q): HA 4.147 4.147 4.109 0.038 RESID 73 (Q): CA 58.372 58.372 58.124 0.248 RESID 73 (Q): CB 29.262 29.262 28.927 0.334 RESID 73 (Q): H 7.946 7.946 7.536 0.410 RESID 74 (L): N 118.505 118.505 117.734 0.771 RESID 74 (L): HA 4.395 4.395 3.889 0.506 RESID 74 (L): CA 55.288 55.288 56.179 -0.891 RESID 74 (L): CB 42.513 42.513 41.681 0.832 RESID 74 (L): H 8.173 8.173 7.764 0.409 RESID 75 (G): N 106.607 106.607 107.950 -1.343 RESID 75 (G): CA 47.340 47.340 46.958 0.382 RESID 75 (G): H 7.533 7.533 8.061 -0.528 RESID 76 (D): N 121.814 121.814 126.649 -4.835 RESID 76 (D): HA 4.655 4.655 4.770 -0.115 RESID 76 (D): CA 53.570 53.570 53.555 0.015 RESID 76 (D): CB 39.889 39.889 39.578 0.312 RESID 76 (D): H 8.452 8.452 8.259 0.193 RESID 77 (N): N 121.467 121.467 120.680 0.787 RESID 77 (N): HA 4.637 4.637 4.916 -0.279 RESID 77 (N): CA 53.717 53.717 51.996 1.721 RESID 77 (N): CB 40.020 40.020 40.823 -0.803 RESID 77 (N): H 7.848 7.848 7.738 0.110 RESID 78 (E): N 129.554 129.554 126.370 3.184 RESID 78 (E): HA 4.352 4.352 4.240 0.112 RESID 78 (E): CA 59.186 59.186 59.257 -0.071 RESID 78 (E): CB 29.977 29.977 29.829 0.148 RESID 78 (E): H 9.385 9.385 9.011 0.374 RESID 79 (A): N 116.820 116.820 120.234 -3.414 RESID 79 (A): HA 4.206 4.206 4.197 0.009 RESID 79 (A): CA 53.511 53.511 54.056 -0.545 RESID 79 (A): CB 19.520 19.520 18.254 1.266 RESID 79 (A): H 8.389 8.389 8.431 -0.042 RESID 80 (I): N 116.487 116.487 114.705 1.782 RESID 80 (I): HA 4.129 4.129 4.105 0.024 RESID 80 (I): CA 60.006 60.006 62.078 -2.072 RESID 80 (I): CB 36.781 36.781 38.765 -1.984 RESID 80 (I): H 7.951 7.951 7.337 0.614 RESID 81 (T): N 110.780 110.780 115.151 -4.371 RESID 81 (T): HA 4.208 4.208 4.066 0.142 RESID 81 (T): CA 63.835 63.835 64.806 -0.971 RESID 81 (T): CB 69.113 69.113 68.981 0.132 RESID 81 (T): H 7.955 7.955 8.181 -0.226 RESID 82 (Q): N 120.791 120.791 122.438 -1.647 RESID 82 (Q): HA 4.874 4.874 4.644 0.230 RESID 82 (Q): CA 54.361 54.361 54.438 -0.077 RESID 82 (Q): CB 29.383 29.383 29.925 -0.542 RESID 82 (Q): H 8.159 8.159 7.694 0.465 RESID 83 (E): N 127.358 127.358 126.233 1.125 RESID 83 (E): HA 4.176 4.176 4.284 -0.108 RESID 83 (E): CA 61.030 61.030 59.194 1.836 RESID 83 (E): CB 29.651 29.651 29.572 0.079 RESID 83 (E): H 9.282 9.282 9.136 0.146 RESID 84 (I): N 115.972 115.972 120.405 -4.433 RESID 84 (I): HA 3.920 3.920 3.713 0.207 RESID 84 (I): CA 64.273 64.273 64.641 -0.368 RESID 84 (I): CB 38.074 38.074 37.264 0.810 RESID 84 (I): H 8.577 8.577 8.023 0.554 RESID 85 (V): N 123.717 123.717 119.125 4.592 RESID 85 (V): HA 3.845 3.845 3.796 0.049 RESID 85 (V): CA 65.540 65.540 65.716 -0.176 RESID 85 (V): CB 31.414 31.414 31.640 -0.226 RESID 85 (V): H 7.145 7.145 7.595 -0.450 RESID 86 (G): N 110.749 110.749 108.583 2.166 RESID 86 (G): CA 49.517 49.517 47.809 1.708 RESID 86 (G): H 8.315 8.315 8.069 0.246 RESID 87 (C): N 121.499 121.499 120.935 0.564 RESID 87 (C): HA 2.875 2.875 3.856 -0.981 RESID 87 (C): CA 62.096 62.096 62.574 -0.478 RESID 87 (C): CB 26.140 26.140 26.767 -0.627 RESID 87 (C): H 8.177 8.177 8.352 -0.175 RESID 88 (A): N 119.962 119.962 122.477 -2.515 RESID 88 (A): HA 4.214 4.214 3.856 0.358 RESID 88 (A): CA 55.189 55.189 55.049 0.140 RESID 88 (A): CB 18.014 18.014 18.013 0.001 RESID 88 (A): H 7.286 7.286 7.715 -0.429 RESID 89 (H): N 117.921 117.921 118.409 -0.488 RESID 89 (H): HA 4.287 4.287 4.287 0.000 RESID 89 (H): CA 59.641 59.641 59.456 0.185 RESID 89 (H): CB 30.410 30.410 29.901 0.509 RESID 89 (H): H 8.325 8.325 8.452 -0.127 RESID 90 (L): N 121.412 121.412 120.715 0.697 RESID 90 (L): HA 4.064 4.064 3.499 0.565 RESID 90 (L): CA 57.801 57.801 57.220 0.581 RESID 90 (L): CB 41.316 41.316 40.733 0.583 RESID 90 (L): H 8.341 8.341 7.334 1.007 RESID 91 (E): N 119.299 119.299 119.366 -0.067 RESID 91 (E): HA 4.016 4.016 3.854 0.162 RESID 91 (E): CA 60.265 60.265 59.847 0.418 RESID 91 (E): CB 29.908 29.908 29.388 0.520 RESID 91 (E): H 9.299 9.299 8.284 1.015 RESID 92 (N): N 116.910 116.910 119.024 -2.114 RESID 92 (N): HA 4.520 4.520 4.485 0.035 RESID 92 (N): CA 56.620 56.620 56.266 0.354 RESID 92 (N): CB 38.886 38.886 38.408 0.478 RESID 92 (N): H 8.361 8.361 8.536 -0.175 RESID 93 (Y): N 121.457 121.457 121.609 -0.152 RESID 93 (Y): HA 4.371 4.371 4.150 0.221 RESID 93 (Y): CA 61.016 61.016 61.750 -0.734 RESID 93 (Y): CB 39.268 39.268 38.480 0.788 RESID 93 (Y): H 7.995 7.995 8.721 -0.726 RESID 94 (A): N 120.152 120.152 121.666 -1.514 RESID 94 (A): HA 3.917 3.917 3.963 -0.046 RESID 94 (A): CA 55.296 55.296 54.983 0.313 RESID 94 (A): CB 18.309 18.309 18.089 0.220 RESID 94 (A): H 8.983 8.983 8.252 0.731 RESID 95 (L): N 117.598 117.598 120.108 -2.510 RESID 95 (L): HA 4.232 4.232 4.107 0.125 RESID 95 (L): CA 57.992 57.992 58.222 -0.230 RESID 95 (L): CB 41.461 41.461 41.910 -0.449 RESID 95 (L): H 8.309 8.309 8.394 -0.085 RESID 96 (K): N 119.790 119.790 118.906 0.884 RESID 96 (K): HA 4.057 4.057 3.913 0.144 RESID 96 (K): CA 59.978 59.978 59.763 0.215 RESID 96 (K): CB 31.920 31.920 32.185 -0.265 RESID 96 (K): H 8.083 8.083 8.087 -0.004 RESID 97 (M): N 119.736 119.736 120.058 -0.322 RESID 97 (M): HA 4.041 4.041 4.111 -0.070 RESID 97 (M): CA 59.181 59.181 58.161 1.020 RESID 97 (M): CB 33.036 33.036 32.254 0.782 RESID 97 (M): H 7.736 7.736 7.695 0.041 RESID 98 (F): N 119.251 119.251 120.224 -0.973 RESID 98 (F): HA 3.811 3.811 4.048 -0.237 RESID 98 (F): CA 62.271 62.271 61.593 0.678 RESID 98 (F): CB 40.160 40.160 39.109 1.051 RESID 98 (F): H 8.706 8.706 8.450 0.256 RESID 99 (L): N 118.464 118.464 119.076 -0.612 RESID 99 (L): HA 4.064 4.064 3.755 0.309 RESID 99 (L): CA 57.564 57.564 58.516 -0.952 RESID 99 (L): CB 41.710 41.710 40.648 1.062 RESID 99 (L): H 9.323 9.323 8.565 0.758 RESID 100 (Y): N 120.199 120.199 120.586 -0.387 RESID 100 (Y): HA 4.366 4.366 3.968 0.398 RESID 100 (Y): CA 60.965 60.965 61.099 -0.134 RESID 100 (Y): CB 37.390 37.390 37.729 -0.339 RESID 100 (Y): H 7.939 7.939 8.235 -0.296 RESID 101 (A): N 122.884 122.884 120.342 2.542 RESID 101 (A): HA 3.025 3.025 3.295 -0.270 RESID 101 (A): CA 55.262 55.262 54.389 0.874 RESID 101 (A): CB 15.604 15.604 17.206 -1.602 RESID 101 (A): H 7.133 7.133 7.687 -0.554 RESID 102 (D): N 117.546 117.546 118.697 -1.151 RESID 102 (D): HA 4.427 4.427 4.246 0.181 RESID 102 (D): CA 57.221 57.221 57.410 -0.189 RESID 102 (D): CB 43.840 43.840 40.665 3.175 RESID 102 (D): H 8.590 8.590 8.230 0.360 RESID 103 (N): N 116.831 116.831 118.734 -1.903 RESID 103 (N): HA 4.432 4.432 4.365 0.067 RESID 103 (N): CA 55.855 55.855 55.869 -0.014 RESID 103 (N): CB 37.953 37.953 38.376 -0.423 RESID 103 (N): H 8.722 8.722 8.306 0.416 RESID 104 (E): N 120.391 120.391 119.003 1.388 RESID 104 (E): HA 3.787 3.787 3.813 -0.026 RESID 104 (E): CA 59.340 59.340 59.425 -0.085 RESID 104 (E): CB 28.841 28.841 28.870 -0.029 RESID 104 (E): H 7.825 7.825 7.557 0.268 RESID 105 (D): N 119.820 119.820 119.978 -0.158 RESID 105 (D): HA 3.975 3.975 4.222 -0.247 RESID 105 (D): CA 58.262 58.262 57.214 1.048 RESID 105 (D): CB 44.029 44.029 40.847 3.182 RESID 105 (D): H 8.359 8.359 7.732 0.627 RESID 106 (R): N 115.698 115.698 120.524 -4.826 RESID 106 (R): HA 3.909 3.909 4.029 -0.120 RESID 106 (R): CA 59.888 59.888 58.409 1.479 RESID 106 (R): H 8.700 8.700 7.716 0.984 RESID 107 (A): N 120.089 120.089 118.354 1.735 RESID 107 (A): HA 4.379 4.379 4.150 0.229 RESID 107 (A): CA 51.704 51.704 52.400 -0.696 RESID 107 (A): CB 19.049 19.049 18.688 0.361 RESID 107 (A): H 7.473 7.473 7.778 -0.305 RESID 108 (G): N 109.182 109.182 107.647 1.535 RESID 108 (G): CA 45.983 45.983 44.963 1.020 RESID 108 (G): H 8.092 8.092 7.465 0.627 RESID 109 (R): N 121.494 121.494 120.368 1.126 RESID 109 (R): HA 4.215 4.215 4.392 -0.177 RESID 109 (R): CA 55.649 55.649 53.958 1.692 RESID 109 (R): H 7.798 7.798 7.644 0.154 RESID 110 (F): N 119.600 119.600 123.470 -3.870 RESID 110 (F): HA 5.102 5.102 4.938 0.164 RESID 110 (F): CA 55.322 55.322 57.188 -1.866 RESID 110 (F): CB 40.163 40.163 40.711 -0.548 RESID 110 (F): H 7.636 7.636 8.334 -0.698 RESID 111 (H): N 117.261 117.261 122.379 -5.118 RESID 111 (H): HA 4.850 4.850 4.770 0.080 RESID 111 (H): CA 54.588 54.588 55.786 -1.198 RESID 111 (H): CB 32.221 32.221 33.592 -1.371 RESID 111 (H): H 7.089 7.089 8.355 -1.266 RESID 113 (N): HA 4.759 4.759 4.489 0.270 RESID 113 (N): CA 56.625 56.625 55.989 0.636 RESID 113 (N): CB 36.920 36.920 38.307 -1.387 RESID 114 (M): N 120.286 120.286 119.008 1.278 RESID 114 (M): HA 4.556 4.556 3.919 0.637 RESID 114 (M): CA 57.832 57.832 59.208 -1.376 RESID 114 (M): H 8.521 8.521 7.577 0.944 RESID 115 (I): N 125.816 125.816 120.416 5.400 RESID 115 (I): HA 3.791 3.791 3.796 -0.005 RESID 115 (I): CA 67.341 67.341 65.596 1.745 RESID 115 (I): CB 39.069 39.069 37.470 1.599 RESID 115 (I): H 7.778 7.778 7.508 0.270 RESID 116 (K): N 117.474 117.474 119.827 -2.353 RESID 116 (K): HA 3.734 3.734 4.033 -0.299 RESID 116 (K): CA 60.400 60.400 59.821 0.579 RESID 116 (K): CB 31.856 31.856 32.327 -0.471 RESID 116 (K): H 8.663 8.663 7.821 0.842 RESID 117 (S): N 115.669 115.669 115.570 0.099 RESID 117 (S): H 7.715 7.715 8.071 -0.356 RESID 118 (F): N 121.886 121.886 121.031 0.855 RESID 118 (F): HA 4.514 4.514 4.360 0.154 RESID 118 (F): CA 62.879 62.879 61.761 1.118 RESID 118 (F): CB 39.266 39.266 38.479 0.787 RESID 118 (F): H 8.230 8.230 8.002 0.228 RESID 119 (Y): N 118.504 118.504 120.883 -2.379 RESID 119 (Y): HA 3.946 3.946 4.146 -0.200 RESID 119 (Y): CA 62.191 62.191 62.120 0.071 RESID 119 (Y): CB 39.192 39.192 38.323 0.869 RESID 119 (Y): H 8.610 8.610 8.162 0.448 RESID 120 (T): N 118.790 118.790 116.344 2.446 RESID 120 (T): HA 3.829 3.829 3.810 0.019 RESID 120 (T): CA 67.019 67.019 67.302 -0.283 RESID 120 (T): CB 68.307 68.307 68.432 -0.125 RESID 120 (T): H 9.603 9.603 8.354 1.249 RESID 121 (A): N 124.820 124.820 123.334 1.486 RESID 121 (A): HA 4.146 4.146 4.063 0.083 RESID 121 (A): CA 56.706 56.706 55.203 1.502 RESID 121 (A): CB 17.446 17.446 18.170 -0.724 RESID 121 (A): H 8.765 8.765 7.923 0.842 RESID 122 (S): N 112.303 112.303 114.804 -2.501 RESID 122 (S): HA 4.042 4.042 4.076 -0.034 RESID 122 (S): CA 62.995 62.995 61.780 1.215 RESID 122 (S): CB 62.844 62.844 62.940 -0.096 RESID 122 (S): H 7.889 7.889 7.732 0.157 RESID 123 (L): N 122.323 122.323 123.038 -0.715 RESID 123 (L): HA 4.273 4.273 3.857 0.416 RESID 123 (L): CA 57.150 57.150 57.422 -0.272 RESID 123 (L): CB 41.471 41.471 41.215 0.256 RESID 123 (L): H 7.263 7.263 7.474 -0.211 RESID 124 (L): N 117.951 117.951 119.477 -1.526 RESID 124 (L): HA 4.060 4.060 3.982 0.078 RESID 124 (L): CA 57.401 57.401 57.853 -0.452 RESID 124 (L): CB 42.545 42.545 41.553 0.992 RESID 124 (L): H 8.538 8.538 7.617 0.921 RESID 125 (I): N 119.017 119.017 119.658 -0.641 RESID 125 (I): HA 3.801 3.801 3.682 0.119 RESID 125 (I): CA 65.698 65.698 62.759 2.939 RESID 125 (I): CB 37.270 37.270 36.266 1.004 RESID 125 (I): H 8.046 8.046 7.677 0.369 RESID 126 (D): N 118.234 118.234 120.065 -1.831 RESID 126 (D): HA 4.251 4.251 4.358 -0.107 RESID 126 (D): CA 58.091 58.091 57.357 0.734 RESID 126 (D): CB 39.578 39.578 40.621 -1.043 RESID 126 (D): H 7.587 7.587 7.719 -0.132 RESID 127 (V): N 120.428 120.428 116.866 3.562 RESID 127 (V): HA 3.079 3.079 3.650 -0.571 RESID 127 (V): CA 65.777 65.777 65.508 0.269 RESID 127 (V): CB 30.642 30.642 31.384 -0.742 RESID 127 (V): H 7.492 7.492 7.461 0.031 RESID 128 (I): N 119.350 119.350 117.532 1.818 RESID 128 (I): HA 3.975 3.975 4.123 -0.148 RESID 128 (I): CA 64.531 64.531 64.303 0.228 RESID 128 (I): CB 38.151 38.151 38.321 -0.170 RESID 128 (I): H 7.749 7.749 7.523 0.226 RESID 129 (T): N 113.979 113.979 115.551 -1.572 RESID 129 (T): HA 4.818 4.818 3.962 0.856 RESID 129 (T): CA 65.023 65.023 66.344 -1.321 RESID 129 (T): CB 70.083 70.083 68.367 1.716 RESID 129 (T): H 7.994 7.994 8.305 -0.311 RESID 130 (V): N 119.435 119.435 119.052 0.383 RESID 130 (V): HA 4.139 4.139 3.695 0.444 RESID 130 (V): CA 64.513 64.513 65.026 -0.513 RESID 130 (V): CB 31.649 31.649 31.108 0.541 RESID 130 (V): H 8.536 8.536 7.577 0.959 RESID 131 (F): N 117.565 117.565 119.685 -2.120 RESID 131 (F): HA 4.675 4.675 4.288 0.387 RESID 131 (F): CA 58.131 58.131 60.455 -2.324 RESID 131 (F): CB 39.403 39.403 39.344 0.059 RESID 131 (F): H 7.821 7.821 8.326 -0.505 RESID 132 (G): N 107.218 107.218 105.111 2.107 RESID 132 (G): CA 44.233 44.233 45.385 -1.152 RESID 132 (G): H 7.576 7.576 8.417 -0.841 RESID 133 (E): N 119.474 119.474 122.200 -2.726 RESID 133 (E): HA 4.199 4.199 4.427 -0.228 RESID 133 (E): CA 56.813 56.813 55.464 1.349 RESID 133 (E): CB 30.297 30.297 27.771 2.526 RESID 133 (E): H 8.361 8.361 8.518 -0.157 RESID 134 (L): N 122.290 122.290 123.990 -1.700 RESID 134 (L): HA 4.444 4.444 4.479 -0.035 RESID 134 (L): CA 54.495 54.495 54.603 -0.108 RESID 134 (L): CB 43.785 43.785 42.730 1.055 RESID 134 (L): H 8.526 8.526 7.774 0.752 RESID 135 (T): N 112.393 112.393 118.772 -6.379 RESID 135 (T): HA 4.347 4.347 4.531 -0.184 RESID 135 (T): CA 60.862 60.862 60.195 0.667 RESID 135 (T): CB 70.829 70.829 70.878 -0.049 RESID 135 (T): H 8.346 8.346 8.339 0.007 RESID 136 (D): N 121.170 121.170 124.817 -3.647 RESID 136 (D): HA 4.295 4.295 4.272 0.023 RESID 136 (D): CA 57.765 57.765 56.942 0.823 RESID 136 (D): CB 40.635 40.635 40.413 0.222 RESID 136 (D): H 8.885 8.885 8.737 0.148 RESID 137 (E): N 118.293 118.293 119.986 -1.693 RESID 137 (E): HA 3.700 3.700 3.683 0.017 RESID 137 (E): CA 59.591 59.591 59.730 -0.139 RESID 137 (E): CB 29.498 29.498 29.422 0.076 RESID 137 (E): H 8.387 8.387 7.716 0.671 RESID 138 (N): N 117.938 117.938 117.236 0.702 RESID 138 (N): HA 4.401 4.401 4.357 0.044 RESID 138 (N): CA 56.040 56.040 56.302 -0.262 RESID 138 (N): CB 38.843 38.843 38.618 0.225 RESID 138 (N): H 7.610 7.610 7.686 -0.076 RESID 139 (V): N 121.432 121.432 121.269 0.163 RESID 139 (V): HA 3.475 3.475 3.605 -0.130 RESID 139 (V): CA 67.405 67.405 67.003 0.402 RESID 139 (V): CB 31.989 31.989 31.560 0.429 RESID 139 (V): H 8.306 8.306 7.582 0.724 RESID 140 (K): N 120.257 120.257 119.337 0.920 RESID 140 (K): HA 4.114 4.114 3.934 0.180 RESID 140 (K): CA 59.645 59.645 58.820 0.825 RESID 140 (K): CB 32.378 32.378 32.050 0.328 RESID 140 (K): H 8.025 8.025 8.572 -0.547 RESID 141 (H): N 118.489 118.489 118.672 -0.183 RESID 141 (H): HA 3.960 3.960 3.992 -0.032 RESID 141 (H): CA 57.357 57.357 59.270 -1.913 RESID 141 (H): CB 28.293 28.293 30.094 -1.801 RESID 141 (H): H 8.499 8.499 8.202 0.297 RESID 142 (R): N 119.907 119.907 118.921 0.986 RESID 142 (R): HA 3.787 3.787 3.966 -0.179 RESID 142 (R): CA 60.931 60.931 59.401 1.530 RESID 142 (R): H 8.600 8.600 8.861 -0.261 RESID 143 (K): N 118.992 118.992 120.189 -1.197 RESID 143 (K): HA 4.120 4.120 4.119 0.001 RESID 143 (K): CA 60.124 60.124 59.546 0.578 RESID 143 (K): CB 32.992 32.992 32.555 0.437 RESID 143 (K): H 8.052 8.052 7.699 0.353 RESID 144 (Y): N 119.935 119.935 118.971 0.964 RESID 144 (Y): HA 4.372 4.372 4.474 -0.102 RESID 144 (Y): CA 62.918 62.918 59.106 3.812 RESID 144 (Y): CB 40.011 40.011 37.899 2.112 RESID 144 (Y): H 8.228 8.228 7.958 0.270 RESID 145 (A): N 119.446 119.446 122.364 -2.918 RESID 145 (A): HA 4.005 4.005 4.173 -0.168 RESID 145 (A): CA 55.301 55.301 55.482 -0.181 RESID 145 (A): CB 18.967 18.967 18.266 0.701 RESID 145 (A): H 9.025 9.025 8.893 0.132 RESID 146 (R): N 116.463 116.463 118.075 -1.612 RESID 146 (R): HA 3.940 3.940 4.080 -0.140 RESID 146 (R): CA 60.209 60.209 59.882 0.327 RESID 146 (R): H 8.275 8.275 8.256 0.019 RESID 147 (W): N 118.073 118.073 122.424 -4.351 RESID 147 (W): HA 4.303 4.303 4.440 -0.137 RESID 147 (W): CA 60.292 60.292 60.208 0.084 RESID 147 (W): CB 27.199 27.199 29.039 -1.840 RESID 147 (W): H 8.063 8.063 8.096 -0.033 RESID 148 (K): N 115.909 115.909 118.131 -2.222 RESID 148 (K): HA 2.796 2.796 3.218 -0.422 RESID 148 (K): CA 57.680 57.680 58.983 -1.303 RESID 148 (K): CB 31.530 31.530 31.458 0.072 RESID 148 (K): H 8.656 8.656 8.247 0.409 RESID 149 (A): N 116.937 116.937 121.132 -4.195 RESID 149 (A): HA 3.983 3.983 4.096 -0.113 RESID 149 (A): CA 56.341 56.341 55.449 0.892 RESID 149 (A): CB 18.005 18.005 18.331 -0.326 RESID 149 (A): H 8.249 8.249 8.139 0.110 RESID 150 (T): N 132.715 132.715 113.313 19.402 RESID 150 (T): HA 4.049 4.049 4.035 0.014 RESID 150 (T): CA 64.171 64.171 65.557 -1.386 RESID 150 (T): CB 69.087 69.087 69.336 -0.249 RESID 150 (T): H 6.857 6.857 7.893 -1.036 RESID 151 (Y): N 125.564 125.564 123.992 1.572 RESID 151 (Y): HA 4.454 4.454 3.999 0.455 RESID 151 (Y): CA 60.267 60.267 62.373 -2.106 RESID 151 (Y): CB 39.284 39.284 38.119 1.165 RESID 151 (Y): H 9.172 9.172 8.212 0.960 RESID 152 (I): N 119.499 119.499 117.613 1.886 RESID 152 (I): HA 2.827 2.827 3.489 -0.662 RESID 152 (I): CA 65.997 65.997 65.492 0.505 RESID 152 (I): CB 38.320 38.320 37.841 0.479 RESID 152 (I): H 8.915 8.915 7.917 0.998 RESID 153 (H): N 116.427 116.427 119.717 -3.290 RESID 153 (H): HA 4.148 4.148 4.098 0.050 RESID 153 (H): CA 60.549 60.549 60.089 0.460 RESID 153 (H): CB 31.190 31.190 29.491 1.699 RESID 153 (H): H 7.353 7.353 7.988 -0.635 RESID 154 (N): N 116.766 116.766 118.143 -1.377 RESID 154 (N): HA 4.235 4.235 4.019 0.216 RESID 154 (N): CA 56.720 56.720 55.891 0.829 RESID 154 (N): CB 38.453 38.453 38.586 -0.133 RESID 154 (N): H 8.394 8.394 8.799 -0.405 RESID 155 (C): N 118.022 118.022 118.513 -0.491 RESID 155 (C): HA 4.012 4.012 3.866 0.146 RESID 155 (C): CA 64.466 64.466 63.768 0.698 RESID 155 (C): CB 26.407 26.407 27.145 -0.738 RESID 155 (C): H 8.068 8.068 7.843 0.225 RESID 156 (L): N 118.447 118.447 121.228 -2.781 RESID 156 (L): HA 4.057 4.057 3.985 0.072 RESID 156 (L): CA 58.199 58.199 57.983 0.216 RESID 156 (L): CB 40.317 40.317 41.401 -1.084 RESID 156 (L): H 8.205 8.205 7.738 0.467 RESID 157 (K): N 120.224 120.224 117.555 2.669 RESID 157 (K): HA 4.003 4.003 3.900 0.103 RESID 157 (K): CA 59.039 59.039 58.403 0.636 RESID 157 (K): CB 32.127 32.127 31.790 0.337 RESID 157 (K): H 7.997 7.997 7.346 0.651 RESID 158 (N): N 115.229 115.229 116.292 -1.063 RESID 158 (N): HA 4.850 4.850 4.564 0.286 RESID 158 (N): CA 53.186 53.186 53.518 -0.332 RESID 158 (N): CB 39.793 39.793 39.420 0.373 RESID 158 (N): H 7.493 7.493 8.026 -0.533 RESID 159 (G): N 108.932 108.932 108.554 0.378 RESID 159 (G): CA 46.628 46.628 45.074 1.554 RESID 159 (G): H 7.840 7.840 7.595 0.245 RESID 160 (E): N 119.993 119.993 120.223 -0.230 RESID 160 (E): HA 4.546 4.546 4.644 -0.098 RESID 160 (E): CA 54.309 54.309 54.281 0.028 RESID 160 (E): CB 32.188 32.188 32.484 -0.296 RESID 160 (E): H 8.294 8.294 8.348 -0.054 RESID 161 (T): N 121.060 121.060 119.747 1.313 RESID 161 (T): HA 4.454 4.454 4.371 0.083 RESID 161 (T): CA 60.267 60.267 60.765 -0.498 RESID 161 (T): CB 69.918 69.918 68.746 1.172 RESID 161 (T): H 8.845 8.845 8.185 0.660 N HA C CA CB H RESID 3 (A): 0.723 -0.274 ----- 0.715 -0.587 0.113 RESID 4 (L): -1.699 0.120 ----- 0.203 0.151 -0.100 RESID 5 (A): 2.291 0.094 ----- 0.464 -0.557 0.489 RESID 6 (P): ----- -0.063 ----- 0.043 0.093 ----- RESID 7 (L): -0.520 -0.170 ----- 0.985 -0.654 0.299 RESID 9 (P): ----- -0.038 ----- -0.823 -0.194 ----- RESID 10 (L): 1.368 -0.819 ----- 1.192 0.570 0.107 RESID 11 (P): ----- -0.230 ----- 0.010 -0.174 ----- RESID 12 (A): 2.900 0.072 ----- 0.653 -0.430 0.300 RESID 13 (Q): -2.042 0.294 ----- 0.397 0.117 1.310 RESID 14 (F): 1.930 0.217 ----- -3.697 -0.268 0.141 RESID 15 (K): -0.511 -0.092 ----- 0.533 -0.043 -0.389 RESID 16 (S): -2.216 0.239 ----- -0.346 -0.118 0.172 RESID 17 (I): -2.093 1.424 ----- -1.590 0.785 -0.135 RESID 18 (Q): 0.774 0.007 ----- 0.249 1.448 -0.143 RESID 19 (H): 0.836 0.251 ----- -1.189 -0.092 1.246 RESID 20 (H): 4.372 -0.364 ----- 2.874 0.372 0.435 RESID 21 (L): -1.564 0.199 ----- -0.880 0.134 -0.169 RESID 22 (R): 3.560 0.269 ----- 0.778 -0.221 -0.085 RESID 23 (T): 0.465 0.357 ----- 0.345 -0.005 0.473 RESID 24 (A): 1.078 -0.035 ----- 1.201 0.986 -0.371 RESID 25 (Q): -0.913 0.538 ----- -0.600 0.651 -0.317 RESID 26 (E): -1.341 0.135 ----- -0.439 0.671 0.810 RESID 27 (H): -3.996 0.124 ----- 0.170 -0.546 -0.544 RESID 28 (D): 4.272 -0.039 ----- 2.594 -0.357 -0.957 RESID 29 (K): -4.917 0.409 ----- -1.721 0.056 0.718 RESID 30 (R): -0.455 -0.008 ----- 0.658 ----- 0.120 RESID 31 (D): -7.007 -0.220 ----- 0.411 -0.899 0.295 RESID 32 (P): ----- -0.097 ----- -0.734 0.598 ----- RESID 33 (V): -1.880 -0.144 ----- 0.508 0.123 -0.342 RESID 34 (V): 1.121 -0.165 ----- 0.601 1.791 -0.462 RESID 35 (A): -0.549 -0.049 ----- 1.130 1.014 0.520 RESID 36 (Y): -2.045 -0.066 ----- -0.135 -0.102 0.257 RESID 37 (Y): -0.375 0.033 ----- 1.929 -0.391 0.180 RESID 38 (C): -2.536 0.688 ----- 0.310 0.714 0.535 RESID 39 (R): -2.066 -0.065 ----- 1.663 1.071 -0.841 RESID 40 (L): 2.653 0.195 ----- 0.117 0.588 1.039 RESID 41 (Y): -0.765 -0.070 ----- 0.566 1.363 0.719 RESID 42 (A): 2.224 0.172 ----- 0.561 0.527 0.256 RESID 43 (M): -1.296 -0.053 ----- 0.762 0.500 0.533 RESID 44 (Q): 1.045 -0.077 ----- 0.726 0.231 0.503 RESID 45 (T): -1.093 -0.289 ----- -0.016 0.008 0.031 RESID 46 (G): 0.622 ----- ----- -0.165 ----- -0.109 RESID 47 (M): -1.598 -0.257 ----- -0.478 0.616 0.462 RESID 48 (K): -1.714 0.084 ----- -0.527 ----- -0.253 RESID 49 (I): 3.239 0.022 ----- 0.737 0.911 -0.105 RESID 50 (D): -1.561 -0.027 ----- 0.003 -1.674 0.293 RESID 51 (S): 3.620 0.146 ----- -2.784 -0.581 -0.046 RESID 52 (K): -0.081 -0.043 ----- 1.100 2.968 0.848 RESID 53 (T): 5.264 -0.251 ----- 1.025 -1.962 1.361 RESID 54 (P): ----- -0.238 ----- 2.287 -0.177 ----- RESID 55 (E): -2.999 -0.051 ----- 0.131 0.083 0.355 RESID 56 (C): 1.428 -0.575 ----- -0.024 -0.594 -0.949 RESID 57 (R): -1.059 0.038 ----- 0.446 -0.128 0.235 RESID 58 (K): 0.410 0.117 ----- -0.028 ----- 0.636 RESID 59 (F): -0.764 -0.254 ----- 1.655 0.744 -0.523 RESID 60 (L): -1.414 0.286 ----- -0.227 0.065 0.122 RESID 61 (S): -0.062 0.286 ----- 0.037 0.118 0.446 RESID 62 (K): -1.471 0.332 ----- -1.889 -1.170 -0.012 RESID 63 (L): 2.366 -0.073 ----- 0.594 -0.156 0.639 RESID 64 (M): 1.914 0.402 ----- -0.765 -0.253 0.458 RESID 65 (D): 0.326 0.014 ----- 0.145 -0.691 0.174 RESID 66 (Q): 0.787 0.179 ----- 1.504 -0.281 0.297 RESID 67 (L): -0.433 0.269 ----- 0.582 0.666 0.265 RESID 68 (E): 0.702 0.142 ----- 0.042 0.714 0.791 RESID 69 (A): -0.873 0.201 ----- 0.128 0.157 -0.049 RESID 70 (L): 0.558 0.121 ----- 0.355 1.860 0.301 RESID 71 (K): 0.707 -0.166 ----- 0.655 0.116 0.747 RESID 72 (K): -1.718 0.152 ----- 0.367 0.216 0.004 RESID 73 (Q): 2.517 0.038 ----- 0.248 0.334 0.410 RESID 74 (L): 0.771 0.506 ----- -0.891 0.832 0.409 RESID 75 (G): -1.343 ----- ----- 0.382 ----- -0.528 RESID 76 (D): -4.835 -0.115 ----- 0.015 0.312 0.193 RESID 77 (N): 0.787 -0.279 ----- 1.721 -0.803 0.110 RESID 78 (E): 3.184 0.112 ----- -0.071 0.148 0.374 RESID 79 (A): -3.414 0.009 ----- -0.545 1.266 -0.042 RESID 80 (I): 1.782 0.024 ----- -2.072 -1.984 0.614 RESID 81 (T): -4.371 0.142 ----- -0.971 0.132 -0.226 RESID 82 (Q): -1.647 0.230 ----- -0.077 -0.542 0.465 RESID 83 (E): 1.125 -0.108 ----- 1.836 0.079 0.146 RESID 84 (I): -4.433 0.207 ----- -0.368 0.810 0.554 RESID 85 (V): 4.592 0.049 ----- -0.176 -0.226 -0.450 RESID 86 (G): 2.166 ----- ----- 1.708 ----- 0.246 RESID 87 (C): 0.564 -0.981 ----- -0.478 -0.627 -0.175 RESID 88 (A): -2.515 0.358 ----- 0.140 0.001 -0.429 RESID 89 (H): -0.488 0.000 ----- 0.185 0.509 -0.127 RESID 90 (L): 0.697 0.565 ----- 0.581 0.583 1.007 RESID 91 (E): -0.067 0.162 ----- 0.418 0.520 1.015 RESID 92 (N): -2.114 0.035 ----- 0.354 0.478 -0.175 RESID 93 (Y): -0.152 0.221 ----- -0.734 0.788 -0.726 RESID 94 (A): -1.514 -0.046 ----- 0.313 0.220 0.731 RESID 95 (L): -2.510 0.125 ----- -0.230 -0.449 -0.085 RESID 96 (K): 0.884 0.144 ----- 0.215 -0.265 -0.004 RESID 97 (M): -0.322 -0.070 ----- 1.020 0.782 0.041 RESID 98 (F): -0.973 -0.237 ----- 0.678 1.051 0.256 RESID 99 (L): -0.612 0.309 ----- -0.952 1.062 0.758 RESID 100 (Y): -0.387 0.398 ----- -0.134 -0.339 -0.296 RESID 101 (A): 2.542 -0.270 ----- 0.874 -1.602 -0.554 RESID 102 (D): -1.151 0.181 ----- -0.189 3.175 0.360 RESID 103 (N): -1.903 0.067 ----- -0.014 -0.423 0.416 RESID 104 (E): 1.388 -0.026 ----- -0.085 -0.029 0.268 RESID 105 (D): -0.158 -0.247 ----- 1.048 3.182 0.627 RESID 106 (R): -4.826 -0.120 ----- 1.479 ----- 0.984 RESID 107 (A): 1.735 0.229 ----- -0.696 0.361 -0.305 RESID 108 (G): 1.535 ----- ----- 1.020 ----- 0.627 RESID 109 (R): 1.126 -0.177 ----- 1.692 ----- 0.154 RESID 110 (F): -3.870 0.164 ----- -1.866 -0.548 -0.698 RESID 111 (H): -5.118 0.080 ----- -1.198 -1.371 -1.266 RESID 113 (N): ----- 0.270 ----- 0.636 -1.387 ----- RESID 114 (M): 1.278 0.637 ----- -1.376 ----- 0.944 RESID 115 (I): 5.400 -0.005 ----- 1.745 1.599 0.270 RESID 116 (K): -2.353 -0.299 ----- 0.579 -0.471 0.842 RESID 117 (S): 0.099 ----- ----- ----- ----- -0.356 RESID 118 (F): 0.855 0.154 ----- 1.118 0.787 0.228 RESID 119 (Y): -2.379 -0.200 ----- 0.071 0.869 0.448 RESID 120 (T): 2.446 0.019 ----- -0.283 -0.125 1.249 RESID 121 (A): 1.486 0.083 ----- 1.502 -0.724 0.842 RESID 122 (S): -2.501 -0.034 ----- 1.215 -0.096 0.157 RESID 123 (L): -0.715 0.416 ----- -0.272 0.256 -0.211 RESID 124 (L): -1.526 0.078 ----- -0.452 0.992 0.921 RESID 125 (I): -0.641 0.119 ----- 2.939 1.004 0.369 RESID 126 (D): -1.831 -0.107 ----- 0.734 -1.043 -0.132 RESID 127 (V): 3.562 -0.571 ----- 0.269 -0.742 0.031 RESID 128 (I): 1.818 -0.148 ----- 0.228 -0.170 0.226 RESID 129 (T): -1.572 0.856 ----- -1.321 1.716 -0.311 RESID 130 (V): 0.383 0.444 ----- -0.513 0.541 0.959 RESID 131 (F): -2.120 0.387 ----- -2.324 0.059 -0.505 RESID 132 (G): 2.107 ----- ----- -1.152 ----- -0.841 RESID 133 (E): -2.726 -0.228 ----- 1.349 2.526 -0.157 RESID 134 (L): -1.700 -0.035 ----- -0.108 1.055 0.752 RESID 135 (T): -6.379 -0.184 ----- 0.667 -0.049 0.007 RESID 136 (D): -3.647 0.023 ----- 0.823 0.222 0.148 RESID 137 (E): -1.693 0.017 ----- -0.139 0.076 0.671 RESID 138 (N): 0.702 0.044 ----- -0.262 0.225 -0.076 RESID 139 (V): 0.163 -0.130 ----- 0.402 0.429 0.724 RESID 140 (K): 0.920 0.180 ----- 0.825 0.328 -0.547 RESID 141 (H): -0.183 -0.032 ----- -1.913 -1.801 0.297 RESID 142 (R): 0.986 -0.179 ----- 1.530 ----- -0.261 RESID 143 (K): -1.197 0.001 ----- 0.578 0.437 0.353 RESID 144 (Y): 0.964 -0.102 ----- 3.812 2.112 0.270 RESID 145 (A): -2.918 -0.168 ----- -0.181 0.701 0.132 RESID 146 (R): -1.612 -0.140 ----- 0.327 ----- 0.019 RESID 147 (W): -4.351 -0.137 ----- 0.084 -1.840 -0.033 RESID 148 (K): -2.222 -0.422 ----- -1.303 0.072 0.409 RESID 149 (A): -4.195 -0.113 ----- 0.892 -0.326 0.110 RESID 150 (T): 19.402 0.014 ----- -1.386 -0.249 -1.036 RESID 151 (Y): 1.572 0.455 ----- -2.106 1.165 0.960 RESID 152 (I): 1.886 -0.662 ----- 0.505 0.479 0.998 RESID 153 (H): -3.290 0.050 ----- 0.460 1.699 -0.635 RESID 154 (N): -1.377 0.216 ----- 0.829 -0.133 -0.405 RESID 155 (C): -0.491 0.146 ----- 0.698 -0.738 0.225 RESID 156 (L): -2.781 0.072 ----- 0.216 -1.084 0.467 RESID 157 (K): 2.669 0.103 ----- 0.636 0.337 0.651 RESID 158 (N): -1.063 0.286 ----- -0.332 0.373 -0.533 RESID 159 (G): 0.378 ----- ----- 1.554 ----- 0.245 RESID 160 (E): -0.230 -0.098 ----- 0.028 -0.296 -0.054 RESID 161 (T): 1.313 0.083 ----- -0.498 1.172 0.660 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 152 Average Difference: 0.215 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 163 Average Difference: -0.047 +/- 0.304 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: 1.082 ppm Count: 157 Average Difference: -0.204 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 0.947 ppm Count: 143 Average Difference: -0.177 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 152 Average Difference: -0.182 +/- 0.507 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 123.673 2.673 RESID 2 (A): HA 4.333 4.333 4.604 -0.271 RESID 2 (A): CA 52.369 52.369 51.927 0.442 RESID 2 (A): CB 19.211 19.211 20.539 -1.328 RESID 2 (A): H 8.496 8.496 7.763 0.733 RESID 3 (A): N 123.719 123.719 125.253 -1.534 RESID 3 (A): HA 4.358 4.358 4.589 -0.231 RESID 3 (A): CA 52.242 52.242 51.517 0.726 RESID 3 (A): CB 19.113 19.113 19.571 -0.458 RESID 3 (A): H 8.331 8.331 8.269 0.062 RESID 4 (L): N 121.877 121.877 123.306 -1.429 RESID 4 (L): HA 4.422 4.422 4.252 0.170 RESID 4 (L): CA 54.163 54.163 54.504 -0.341 RESID 4 (L): CB 42.639 42.639 42.415 0.224 RESID 4 (L): H 8.202 8.202 8.511 -0.309 RESID 5 (A): N 128.382 128.382 122.674 5.708 RESID 5 (A): HA 4.584 4.584 4.317 0.267 RESID 5 (A): CA 50.456 50.456 50.961 -0.505 RESID 5 (A): CB 18.009 18.009 18.209 -0.199 RESID 5 (A): H 8.715 8.715 8.188 0.527 RESID 6 (P): HA 4.406 4.406 4.394 0.012 RESID 6 (P): CA 62.812 62.812 62.917 -0.105 RESID 6 (P): CB 32.353 32.353 32.339 0.014 RESID 7 (L): N 122.373 122.373 123.286 -0.913 RESID 7 (L): HA 4.451 4.451 4.507 -0.056 RESID 7 (L): CA 53.208 53.208 53.177 0.031 RESID 7 (L): CB 41.141 41.141 41.685 -0.544 RESID 7 (L): H 8.382 8.382 8.200 0.182 RESID 9 (P): HA 4.330 4.330 4.176 0.154 RESID 9 (P): CA 62.985 62.985 63.641 -0.656 RESID 9 (P): CB 31.909 31.909 32.174 -0.265 RESID 10 (L): N 126.178 126.178 124.287 1.891 RESID 10 (L): HA 3.883 3.883 4.339 -0.456 RESID 10 (L): CA 53.354 53.354 51.694 1.659 RESID 10 (L): CB 43.252 43.252 42.725 0.527 RESID 10 (L): H 8.280 8.280 8.209 0.071 RESID 11 (P): HA 4.315 4.315 4.302 0.013 RESID 11 (P): CA 62.223 62.223 62.805 -0.582 RESID 11 (P): CB 32.582 32.582 32.407 0.175 RESID 12 (A): N 128.470 128.470 124.925 3.545 RESID 12 (A): HA 4.047 4.047 4.073 -0.026 RESID 12 (A): CA 55.389 55.389 54.406 0.983 RESID 12 (A): CB 18.135 18.135 19.093 -0.958 RESID 12 (A): H 8.938 8.938 8.433 0.505 RESID 13 (Q): N 115.179 115.179 116.094 -0.915 RESID 13 (Q): HA 4.167 4.167 3.922 0.244 RESID 13 (Q): CA 58.534 58.534 57.618 0.916 RESID 13 (Q): CB 28.423 28.423 27.309 1.114 RESID 13 (Q): H 9.571 9.571 8.508 1.063 RESID 14 (F): N 117.183 117.183 116.158 1.025 RESID 14 (F): HA 4.989 4.989 4.876 0.113 RESID 14 (F): CA 52.458 52.458 55.961 -3.503 RESID 14 (F): CB 37.036 37.036 38.253 -1.217 RESID 14 (F): H 8.094 8.094 7.040 1.054 RESID 15 (K): N 121.716 121.716 122.162 -0.446 RESID 15 (K): HA 3.951 3.951 4.181 -0.230 RESID 15 (K): CA 60.431 60.431 59.831 0.600 RESID 15 (K): CB 32.349 32.349 32.546 -0.197 RESID 15 (K): H 7.479 7.479 8.173 -0.694 RESID 16 (S): N 111.152 111.152 113.818 -2.666 RESID 16 (S): HA 4.523 4.523 4.460 0.063 RESID 16 (S): CA 61.324 61.324 61.348 -0.024 RESID 16 (S): CB 63.099 63.099 62.456 0.643 RESID 16 (S): H 8.789 8.789 8.653 0.136 RESID 17 (I): N 113.283 113.283 117.156 -3.873 RESID 17 (I): HA 5.912 5.912 4.771 1.141 RESID 17 (I): CA 61.155 61.155 62.661 -1.506 RESID 17 (I): CB 38.214 38.214 37.441 0.773 RESID 17 (I): H 7.778 7.778 7.803 -0.025 RESID 18 (Q): N 122.478 122.478 121.643 0.835 RESID 18 (Q): HA 3.972 3.972 3.840 0.132 RESID 18 (Q): CA 59.674 59.674 59.848 -0.174 RESID 18 (Q): CB 29.468 29.468 28.243 1.225 RESID 18 (Q): H 7.972 7.972 8.220 -0.248 RESID 19 (H): N 118.582 118.582 117.376 1.206 RESID 19 (H): HA 4.610 4.610 4.338 0.272 RESID 19 (H): CA 58.854 58.854 60.284 -1.430 RESID 19 (H): CB 29.788 29.788 29.580 0.208 RESID 19 (H): H 9.382 9.382 7.964 1.418 RESID 20 (H): N 123.550 123.550 119.432 4.118 RESID 20 (H): HA 4.169 4.169 4.388 -0.219 RESID 20 (H): CA 62.437 62.437 60.609 1.828 RESID 20 (H): CB 30.509 30.509 29.559 0.950 RESID 20 (H): H 8.425 8.425 7.726 0.699 RESID 21 (L): N 118.688 118.688 120.446 -1.758 RESID 21 (L): HA 4.225 4.225 3.975 0.250 RESID 21 (L): CA 57.862 57.862 58.570 -0.708 RESID 21 (L): CB 41.548 41.548 41.554 -0.006 RESID 21 (L): H 8.105 8.105 8.825 -0.720 RESID 22 (R): N 121.995 121.995 118.225 3.770 RESID 22 (R): HA 4.433 4.433 4.164 0.269 RESID 22 (R): CA 59.281 59.281 58.578 0.703 RESID 22 (R): CB 29.026 29.026 29.362 -0.336 RESID 22 (R): H 8.076 8.076 8.285 -0.209 RESID 23 (T): N 117.608 117.608 116.663 0.945 RESID 23 (T): HA 4.490 4.490 4.077 0.413 RESID 23 (T): CA 67.059 67.059 66.884 0.175 RESID 23 (T): CB 68.440 68.440 68.389 0.050 RESID 23 (T): H 8.411 8.411 8.438 -0.027 RESID 24 (A): N 126.197 126.197 124.627 1.570 RESID 24 (A): HA 4.074 4.074 4.153 -0.079 RESID 24 (A): CA 56.594 56.594 55.052 1.542 RESID 24 (A): CB 19.221 19.221 18.294 0.927 RESID 24 (A): H 8.290 8.290 8.387 -0.097 RESID 25 (Q): N 116.442 116.442 117.923 -1.481 RESID 25 (Q): HA 4.498 4.498 3.963 0.535 RESID 25 (Q): CA 58.438 58.438 59.191 -0.752 RESID 25 (Q): CB 28.774 28.774 28.249 0.525 RESID 25 (Q): H 7.836 7.836 8.145 -0.309 RESID 26 (E): N 118.281 118.281 119.385 -1.104 RESID 26 (E): HA 4.236 4.236 4.040 0.196 RESID 26 (E): CA 58.339 58.339 59.099 -0.760 RESID 26 (E): CB 30.354 30.354 29.653 0.701 RESID 26 (E): H 8.580 8.580 7.849 0.731 RESID 27 (H): N 114.812 114.812 117.783 -2.971 RESID 27 (H): HA 4.460 4.460 4.317 0.143 RESID 27 (H): CA 59.441 59.441 58.911 0.530 RESID 27 (H): CB 29.285 29.285 29.978 -0.693 RESID 27 (H): H 8.048 8.048 7.933 0.115 RESID 28 (D): N 124.437 124.437 120.543 3.894 RESID 28 (D): HA 4.448 4.448 4.409 0.039 RESID 28 (D): CA 59.369 59.369 56.996 2.373 RESID 28 (D): CB 40.560 40.560 40.794 -0.234 RESID 28 (D): H 7.765 7.765 8.600 -0.835 RESID 29 (K): N 113.627 113.627 118.832 -5.205 RESID 29 (K): HA 4.548 4.548 4.060 0.488 RESID 29 (K): CA 56.571 56.571 58.967 -2.396 RESID 29 (K): CB 32.953 32.953 32.746 0.207 RESID 29 (K): H 8.256 8.256 7.519 0.737 RESID 30 (R): N 117.650 117.650 117.215 0.435 RESID 30 (R): HA 4.339 4.339 4.274 0.065 RESID 30 (R): CA 58.357 58.357 58.044 0.313 RESID 30 (R): H 7.785 7.785 7.467 0.318 RESID 31 (D): N 112.102 112.102 119.305 -7.203 RESID 31 (D): HA 4.951 4.951 5.177 -0.226 RESID 31 (D): CA 52.436 52.436 51.349 1.087 RESID 31 (D): CB 40.928 40.928 41.383 -0.455 RESID 31 (D): H 8.843 8.843 8.397 0.446 RESID 32 (P): HA 4.506 4.506 4.471 0.035 RESID 32 (P): CA 64.259 64.259 65.028 -0.769 RESID 32 (P): CB 33.084 33.084 32.379 0.705 RESID 33 (V): N 117.641 117.641 119.980 -2.339 RESID 33 (V): HA 3.591 3.591 3.718 -0.127 RESID 33 (V): CA 66.731 66.731 65.955 0.776 RESID 33 (V): CB 31.200 31.200 31.152 0.048 RESID 33 (V): H 7.787 7.787 8.016 -0.229 RESID 34 (V): N 120.765 120.765 119.334 1.431 RESID 34 (V): HA 3.645 3.645 3.724 -0.079 RESID 34 (V): CA 67.229 67.229 66.496 0.733 RESID 34 (V): CB 32.648 32.648 30.554 2.094 RESID 34 (V): H 7.320 7.320 7.834 -0.514 RESID 35 (A): N 121.881 121.881 123.182 -1.301 RESID 35 (A): HA 4.005 4.005 4.032 -0.027 RESID 35 (A): CA 56.220 56.220 55.233 0.987 RESID 35 (A): CB 19.486 19.486 18.322 1.164 RESID 35 (A): H 8.194 8.194 7.819 0.375 RESID 36 (Y): N 118.346 118.346 120.475 -2.129 RESID 36 (Y): HA 3.910 3.910 3.970 -0.060 RESID 36 (Y): CA 62.396 62.396 62.592 -0.196 RESID 36 (Y): CB 38.342 38.342 38.345 -0.003 RESID 36 (Y): H 8.369 8.369 8.045 0.324 RESID 37 (Y): N 117.043 117.043 117.510 -0.467 RESID 37 (Y): HA 4.177 4.177 4.204 -0.027 RESID 37 (Y): CA 64.321 64.321 62.679 1.642 RESID 37 (Y): CB 37.735 37.735 38.059 -0.324 RESID 37 (Y): H 8.279 8.279 7.935 0.344 RESID 38 (C): N 116.909 116.909 119.577 -2.668 RESID 38 (C): HA 4.485 4.485 4.010 0.475 RESID 38 (C): CA 64.576 64.576 64.281 0.295 RESID 38 (C): CB 28.156 28.156 27.604 0.552 RESID 38 (C): H 8.788 8.788 8.620 0.168 RESID 39 (R): N 117.357 117.357 119.471 -2.114 RESID 39 (R): HA 3.921 3.921 3.938 -0.017 RESID 39 (R): CA 60.531 60.531 59.673 0.858 RESID 39 (R): CB 30.641 30.641 29.910 0.731 RESID 39 (R): H 7.211 7.211 8.418 -1.207 RESID 40 (L): N 123.460 123.460 120.653 2.807 RESID 40 (L): HA 3.948 3.948 3.818 0.130 RESID 40 (L): CA 58.432 58.432 58.315 0.117 RESID 40 (L): CB 42.217 42.217 41.660 0.557 RESID 40 (L): H 8.486 8.486 7.589 0.897 RESID 41 (Y): N 118.896 118.896 119.871 -0.975 RESID 41 (Y): HA 3.858 3.858 3.925 -0.067 RESID 41 (Y): CA 61.847 61.847 61.664 0.183 RESID 41 (Y): CB 39.234 39.234 38.075 1.159 RESID 41 (Y): H 8.676 8.676 7.899 0.777 RESID 42 (A): N 123.872 123.872 121.919 1.953 RESID 42 (A): HA 3.628 3.628 3.705 -0.077 RESID 42 (A): CA 55.368 55.368 55.138 0.230 RESID 42 (A): CB 18.565 18.565 18.326 0.239 RESID 42 (A): H 8.070 8.070 7.829 0.241 RESID 43 (M): N 118.257 118.257 118.731 -0.474 RESID 43 (M): HA 3.817 3.817 3.831 -0.014 RESID 43 (M): CA 59.088 59.088 58.254 0.834 RESID 43 (M): CB 32.378 32.378 31.740 0.638 RESID 43 (M): H 8.543 8.543 8.113 0.430 RESID 44 (Q): N 117.033 117.033 117.634 -0.601 RESID 44 (Q): HA 3.906 3.906 3.962 -0.056 RESID 44 (Q): CA 59.250 59.250 58.947 0.303 RESID 44 (Q): CB 28.186 28.186 28.540 -0.354 RESID 44 (Q): H 8.484 8.484 8.250 0.234 RESID 45 (T): N 116.654 116.654 115.911 0.743 RESID 45 (T): HA 3.606 3.606 3.981 -0.375 RESID 45 (T): CA 66.719 66.719 66.020 0.699 RESID 45 (T): CB 67.811 67.811 67.933 -0.122 RESID 45 (T): H 8.073 8.073 7.849 0.224 RESID 46 (G): N 110.188 110.188 110.555 -0.367 RESID 46 (G): CA 47.011 47.011 46.996 0.015 RESID 46 (G): H 8.546 8.546 8.433 0.113 RESID 47 (M): N 118.306 118.306 118.654 -0.348 RESID 47 (M): HA 3.989 3.989 4.257 -0.268 RESID 47 (M): CA 58.344 58.344 58.533 -0.189 RESID 47 (M): CB 32.901 32.901 32.290 0.611 RESID 47 (M): H 8.279 8.279 8.204 0.075 RESID 48 (K): N 117.055 117.055 118.265 -1.210 RESID 48 (K): HA 4.133 4.133 4.094 0.039 RESID 48 (K): CA 58.197 58.197 58.167 0.030 RESID 48 (K): H 7.105 7.105 7.572 -0.467 RESID 49 (I): N 121.121 121.121 117.295 3.826 RESID 49 (I): HA 3.844 3.844 3.901 -0.057 RESID 49 (I): CA 64.961 64.961 63.546 1.415 RESID 49 (I): CB 39.355 39.355 38.785 0.570 RESID 49 (I): H 7.723 7.723 7.622 0.101 RESID 50 (D): N 116.248 116.248 120.540 -4.292 RESID 50 (D): HA 4.615 4.615 4.457 0.158 RESID 50 (D): CA 55.584 55.584 55.542 0.042 RESID 50 (D): CB 41.211 41.211 41.568 -0.357 RESID 50 (D): H 8.311 8.311 8.215 0.096 RESID 51 (S): N 116.148 116.148 120.817 -4.669 RESID 51 (S): HA 4.694 4.694 4.545 0.149 RESID 51 (S): CA 56.735 56.735 58.880 -2.145 RESID 51 (S): CB 64.438 64.438 64.633 -0.195 RESID 51 (S): H 8.533 8.533 8.388 0.145 RESID 52 (K): N 122.414 122.414 121.179 1.235 RESID 52 (K): HA 4.563 4.563 4.548 0.015 RESID 52 (K): CA 57.200 57.200 56.364 0.836 RESID 52 (K): CB 35.575 35.575 32.081 3.494 RESID 52 (K): H 9.064 9.064 8.211 0.853 RESID 53 (T): N 122.347 122.347 117.795 4.552 RESID 53 (T): HA 4.403 4.403 4.621 -0.218 RESID 53 (T): CA 61.945 61.945 60.256 1.689 RESID 53 (T): CB 68.434 68.434 69.306 -0.872 RESID 53 (T): H 9.516 9.516 7.967 1.549 RESID 54 (P): HA 4.178 4.178 4.183 -0.005 RESID 54 (P): CA 67.090 67.090 65.092 1.998 RESID 54 (P): CB 31.950 31.950 31.832 0.118 RESID 55 (E): N 116.800 116.800 118.814 -2.014 RESID 55 (E): HA 4.153 4.153 4.086 0.067 RESID 55 (E): CA 60.231 60.231 59.443 0.788 RESID 55 (E): CB 29.050 29.050 28.634 0.416 RESID 55 (E): H 9.503 9.503 8.488 1.015 RESID 56 (C): N 119.390 119.390 118.124 1.266 RESID 56 (C): HA 3.884 3.884 4.298 -0.414 RESID 56 (C): CA 63.432 63.432 63.606 -0.174 RESID 56 (C): CB 27.203 27.203 27.713 -0.510 RESID 56 (C): H 7.250 7.250 7.739 -0.489 RESID 57 (R): N 120.006 120.006 121.430 -1.424 RESID 57 (R): HA 4.005 4.005 3.954 0.051 RESID 57 (R): CA 60.296 60.296 59.953 0.343 RESID 57 (R): CB 29.909 29.909 29.970 -0.061 RESID 57 (R): H 8.360 8.360 7.960 0.400 RESID 58 (K): N 119.411 119.411 118.626 0.785 RESID 58 (K): HA 4.184 4.184 4.020 0.164 RESID 58 (K): CA 59.371 59.371 59.707 -0.336 RESID 58 (K): H 8.514 8.514 7.847 0.667 RESID 59 (F): N 120.238 120.238 121.126 -0.888 RESID 59 (F): HA 3.867 3.867 4.145 -0.278 RESID 59 (F): CA 63.358 63.358 60.969 2.389 RESID 59 (F): CB 39.924 39.924 38.980 0.944 RESID 59 (F): H 7.830 7.830 7.679 0.151 RESID 60 (L): N 117.422 117.422 119.267 -1.845 RESID 60 (L): HA 4.110 4.110 3.505 0.605 RESID 60 (L): CA 58.092 58.092 57.946 0.146 RESID 60 (L): CB 41.629 41.629 40.437 1.192 RESID 60 (L): H 8.803 8.803 8.193 0.610 RESID 61 (S): N 114.937 114.937 115.225 -0.288 RESID 61 (S): HA 4.312 4.312 4.067 0.245 RESID 61 (S): CA 62.010 62.010 61.700 0.310 RESID 61 (S): CB 62.924 62.924 62.172 0.752 RESID 61 (S): H 8.247 8.247 8.054 0.193 RESID 62 (K): N 120.425 120.425 122.672 -2.247 RESID 62 (K): HA 4.286 4.286 4.035 0.251 RESID 62 (K): CA 57.325 57.325 58.423 -1.098 RESID 62 (K): CB 31.077 31.077 32.020 -0.943 RESID 62 (K): H 7.662 7.662 7.601 0.061 RESID 63 (L): N 123.769 123.769 121.571 2.198 RESID 63 (L): HA 4.058 4.058 3.925 0.133 RESID 63 (L): CA 58.024 58.024 57.639 0.384 RESID 63 (L): CB 41.483 41.483 41.468 0.015 RESID 63 (L): H 8.345 8.345 7.545 0.800 RESID 64 (M): N 121.079 121.079 118.461 2.618 RESID 64 (M): HA 4.262 4.262 3.865 0.397 RESID 64 (M): CA 58.948 58.948 59.260 -0.312 RESID 64 (M): CB 31.917 31.917 32.039 -0.122 RESID 64 (M): H 8.722 8.722 8.385 0.337 RESID 65 (D): N 119.362 119.362 120.455 -1.093 RESID 65 (D): HA 4.506 4.506 4.538 -0.032 RESID 65 (D): CA 57.689 57.689 57.374 0.315 RESID 65 (D): CB 40.221 40.221 40.227 -0.006 RESID 65 (D): H 7.984 7.984 7.980 0.004 RESID 66 (Q): N 120.230 120.230 119.848 0.382 RESID 66 (Q): HA 4.207 4.207 4.008 0.199 RESID 66 (Q): CA 60.143 60.143 59.001 1.142 RESID 66 (Q): CB 28.524 28.524 28.775 -0.251 RESID 66 (Q): H 7.838 7.838 7.593 0.245 RESID 67 (L): N 120.442 120.442 120.392 0.050 RESID 67 (L): HA 4.012 4.012 3.710 0.302 RESID 67 (L): CA 59.069 59.069 58.107 0.962 RESID 67 (L): CB 42.386 42.386 41.654 0.732 RESID 67 (L): H 8.453 8.453 7.754 0.699 RESID 68 (E): N 118.525 118.525 118.683 -0.158 RESID 68 (E): HA 4.134 4.134 3.919 0.215 RESID 68 (E): CA 59.336 59.336 59.635 -0.299 RESID 68 (E): CB 29.597 29.597 29.384 0.212 RESID 68 (E): H 8.679 8.679 7.930 0.749 RESID 69 (A): N 122.693 122.693 123.321 -0.628 RESID 69 (A): HA 4.258 4.258 4.140 0.118 RESID 69 (A): CA 55.177 55.177 55.144 0.033 RESID 69 (A): CB 18.333 18.333 18.384 -0.051 RESID 69 (A): H 8.013 8.013 8.242 -0.229 RESID 70 (L): N 120.569 120.569 120.119 0.450 RESID 70 (L): HA 4.146 4.146 4.029 0.117 RESID 70 (L): CA 58.103 58.103 57.808 0.295 RESID 70 (L): CB 42.883 42.883 40.981 1.902 RESID 70 (L): H 8.646 8.646 8.710 -0.064 RESID 71 (K): N 119.846 119.846 119.676 0.170 RESID 71 (K): HA 3.571 3.571 3.944 -0.373 RESID 71 (K): CA 60.476 60.476 59.311 1.165 RESID 71 (K): CB 32.353 32.353 32.094 0.259 RESID 71 (K): H 8.729 8.729 8.176 0.553 RESID 72 (K): N 117.690 117.690 119.603 -1.913 RESID 72 (K): HA 4.126 4.126 4.007 0.119 RESID 72 (K): CA 59.154 59.154 58.929 0.225 RESID 72 (K): CB 32.415 32.415 32.116 0.299 RESID 72 (K): H 7.767 7.767 7.846 -0.079 RESID 73 (Q): N 119.383 119.383 118.019 1.364 RESID 73 (Q): HA 4.147 4.147 4.035 0.112 RESID 73 (Q): CA 58.372 58.372 58.448 -0.076 RESID 73 (Q): CB 29.262 29.262 28.790 0.472 RESID 73 (Q): H 7.946 7.946 7.924 0.022 RESID 74 (L): N 118.505 118.505 116.702 1.803 RESID 74 (L): HA 4.395 4.395 4.004 0.391 RESID 74 (L): CA 55.288 55.288 56.175 -0.887 RESID 74 (L): CB 42.513 42.513 42.288 0.225 RESID 74 (L): H 8.173 8.173 7.723 0.450 RESID 75 (G): N 106.607 106.607 107.489 -0.882 RESID 75 (G): CA 47.340 47.340 45.761 1.579 RESID 75 (G): H 7.533 7.533 8.299 -0.766 RESID 76 (D): N 121.814 121.814 122.969 -1.155 RESID 76 (D): HA 4.655 4.655 4.825 -0.170 RESID 76 (D): CA 53.570 53.570 53.794 -0.224 RESID 76 (D): CB 39.889 39.889 41.781 -1.892 RESID 76 (D): H 8.452 8.452 7.989 0.463 RESID 77 (N): N 121.467 121.467 119.545 1.922 RESID 77 (N): HA 4.637 4.637 4.593 0.044 RESID 77 (N): CA 53.717 53.717 52.612 1.105 RESID 77 (N): CB 40.020 40.020 39.283 0.737 RESID 77 (N): H 7.848 7.848 8.169 -0.321 RESID 78 (E): N 129.554 129.554 125.942 3.612 RESID 78 (E): HA 4.352 4.352 4.018 0.334 RESID 78 (E): CA 59.186 59.186 59.898 -0.712 RESID 78 (E): CB 29.977 29.977 29.683 0.294 RESID 78 (E): H 9.385 9.385 8.924 0.461 RESID 79 (A): N 116.820 116.820 121.658 -4.838 RESID 79 (A): HA 4.206 4.206 4.217 -0.011 RESID 79 (A): CA 53.511 53.511 55.212 -1.701 RESID 79 (A): CB 19.520 19.520 18.670 0.850 RESID 79 (A): H 8.389 8.389 8.345 0.044 RESID 80 (I): N 116.487 116.487 115.994 0.493 RESID 80 (I): HA 4.129 4.129 3.756 0.373 RESID 80 (I): CA 60.006 60.006 62.573 -2.567 RESID 80 (I): CB 36.781 36.781 37.143 -0.362 RESID 80 (I): H 7.951 7.951 7.106 0.845 RESID 81 (T): N 110.780 110.780 111.800 -1.020 RESID 81 (T): HA 4.208 4.208 3.983 0.225 RESID 81 (T): CA 63.835 63.835 64.774 -0.939 RESID 81 (T): CB 69.113 69.113 69.298 -0.185 RESID 81 (T): H 7.955 7.955 8.214 -0.259 RESID 82 (Q): N 120.791 120.791 121.918 -1.127 RESID 82 (Q): HA 4.874 4.874 4.668 0.206 RESID 82 (Q): CA 54.361 54.361 54.342 0.019 RESID 82 (Q): CB 29.383 29.383 30.534 -1.151 RESID 82 (Q): H 8.159 8.159 7.874 0.285 RESID 83 (E): N 127.358 127.358 126.173 1.185 RESID 83 (E): HA 4.176 4.176 4.251 -0.075 RESID 83 (E): CA 61.030 61.030 59.190 1.841 RESID 83 (E): CB 29.651 29.651 29.430 0.221 RESID 83 (E): H 9.282 9.282 9.090 0.192 RESID 84 (I): N 115.972 115.972 120.263 -4.291 RESID 84 (I): HA 3.920 3.920 3.610 0.310 RESID 84 (I): CA 64.273 64.273 64.816 -0.543 RESID 84 (I): CB 38.074 38.074 37.205 0.869 RESID 84 (I): H 8.577 8.577 7.909 0.668 RESID 85 (V): N 123.717 123.717 118.661 5.056 RESID 85 (V): HA 3.845 3.845 3.745 0.100 RESID 85 (V): CA 65.540 65.540 65.634 -0.094 RESID 85 (V): CB 31.414 31.414 31.579 -0.165 RESID 85 (V): H 7.145 7.145 7.722 -0.577 RESID 86 (G): N 110.749 110.749 108.029 2.720 RESID 86 (G): CA 49.517 49.517 47.576 1.941 RESID 86 (G): H 8.315 8.315 8.071 0.244 RESID 87 (C): N 121.499 121.499 121.257 0.242 RESID 87 (C): HA 2.875 2.875 3.949 -1.074 RESID 87 (C): CA 62.096 62.096 63.797 -1.702 RESID 87 (C): CB 26.140 26.140 26.482 -0.342 RESID 87 (C): H 8.177 8.177 8.384 -0.207 RESID 88 (A): N 119.962 119.962 122.608 -2.646 RESID 88 (A): HA 4.214 4.214 3.863 0.351 RESID 88 (A): CA 55.189 55.189 55.379 -0.190 RESID 88 (A): CB 18.014 18.014 17.873 0.141 RESID 88 (A): H 7.286 7.286 7.872 -0.586 RESID 89 (H): N 117.921 117.921 118.613 -0.692 RESID 89 (H): HA 4.287 4.287 4.317 -0.030 RESID 89 (H): CA 59.641 59.641 59.874 -0.233 RESID 89 (H): CB 30.410 30.410 30.043 0.367 RESID 89 (H): H 8.325 8.325 8.005 0.320 RESID 90 (L): N 121.412 121.412 120.126 1.286 RESID 90 (L): HA 4.064 4.064 3.980 0.084 RESID 90 (L): CA 57.801 57.801 57.974 -0.173 RESID 90 (L): CB 41.316 41.316 41.979 -0.663 RESID 90 (L): H 8.341 8.341 8.151 0.190 RESID 91 (E): N 119.299 119.299 119.639 -0.340 RESID 91 (E): HA 4.016 4.016 3.934 0.082 RESID 91 (E): CA 60.265 60.265 59.563 0.702 RESID 91 (E): CB 29.908 29.908 29.390 0.518 RESID 91 (E): H 9.299 9.299 8.842 0.457 RESID 92 (N): N 116.910 116.910 118.569 -1.659 RESID 92 (N): HA 4.520 4.520 4.369 0.151 RESID 92 (N): CA 56.620 56.620 56.442 0.178 RESID 92 (N): CB 38.886 38.886 38.762 0.124 RESID 92 (N): H 8.361 8.361 8.137 0.224 RESID 93 (Y): N 121.457 121.457 121.510 -0.053 RESID 93 (Y): HA 4.371 4.371 4.001 0.370 RESID 93 (Y): CA 61.016 61.016 61.666 -0.650 RESID 93 (Y): CB 39.268 39.268 38.253 1.015 RESID 93 (Y): H 7.995 7.995 8.315 -0.320 RESID 94 (A): N 120.152 120.152 121.720 -1.568 RESID 94 (A): HA 3.917 3.917 3.898 0.019 RESID 94 (A): CA 55.296 55.296 54.996 0.300 RESID 94 (A): CB 18.309 18.309 18.025 0.284 RESID 94 (A): H 8.983 8.983 8.022 0.961 RESID 95 (L): N 117.598 117.598 119.792 -2.194 RESID 95 (L): HA 4.232 4.232 3.970 0.262 RESID 95 (L): CA 57.992 57.992 58.097 -0.105 RESID 95 (L): CB 41.461 41.461 41.932 -0.471 RESID 95 (L): H 8.309 8.309 8.055 0.254 RESID 96 (K): N 119.790 119.790 119.422 0.368 RESID 96 (K): HA 4.057 4.057 3.920 0.137 RESID 96 (K): CA 59.978 59.978 59.271 0.707 RESID 96 (K): CB 31.920 31.920 31.971 -0.051 RESID 96 (K): H 8.083 8.083 7.964 0.119 RESID 97 (M): N 119.736 119.736 119.045 0.691 RESID 97 (M): HA 4.041 4.041 4.068 -0.027 RESID 97 (M): CA 59.181 59.181 57.722 1.459 RESID 97 (M): CB 33.036 33.036 32.196 0.840 RESID 97 (M): H 7.736 7.736 7.535 0.201 RESID 98 (F): N 119.251 119.251 120.100 -0.849 RESID 98 (F): HA 3.811 3.811 4.188 -0.377 RESID 98 (F): CA 62.271 62.271 62.056 0.215 RESID 98 (F): CB 40.160 40.160 39.392 0.767 RESID 98 (F): H 8.706 8.706 8.116 0.590 RESID 99 (L): N 118.464 118.464 119.858 -1.394 RESID 99 (L): HA 4.064 4.064 3.893 0.171 RESID 99 (L): CA 57.564 57.564 58.363 -0.799 RESID 99 (L): CB 41.710 41.710 40.713 0.997 RESID 99 (L): H 9.323 9.323 8.905 0.418 RESID 100 (Y): N 120.199 120.199 120.226 -0.027 RESID 100 (Y): HA 4.366 4.366 4.003 0.363 RESID 100 (Y): CA 60.965 60.965 61.655 -0.690 RESID 100 (Y): CB 37.390 37.390 38.053 -0.663 RESID 100 (Y): H 7.939 7.939 8.113 -0.174 RESID 101 (A): N 122.884 122.884 120.821 2.063 RESID 101 (A): HA 3.025 3.025 3.588 -0.563 RESID 101 (A): CA 55.262 55.262 54.701 0.561 RESID 101 (A): CB 15.604 15.604 17.558 -1.954 RESID 101 (A): H 7.133 7.133 7.576 -0.443 RESID 102 (D): N 117.546 117.546 118.766 -1.220 RESID 102 (D): HA 4.427 4.427 4.251 0.176 RESID 102 (D): CA 57.221 57.221 57.262 -0.041 RESID 102 (D): CB 43.840 43.840 40.681 3.159 RESID 102 (D): H 8.590 8.590 8.373 0.217 RESID 103 (N): N 116.831 116.831 117.795 -0.964 RESID 103 (N): HA 4.432 4.432 4.344 0.088 RESID 103 (N): CA 55.855 55.855 56.126 -0.271 RESID 103 (N): CB 37.953 37.953 38.603 -0.650 RESID 103 (N): H 8.722 8.722 8.317 0.405 RESID 104 (E): N 120.391 120.391 119.005 1.386 RESID 104 (E): HA 3.787 3.787 3.855 -0.068 RESID 104 (E): CA 59.340 59.340 59.141 0.199 RESID 104 (E): CB 28.841 28.841 29.058 -0.217 RESID 104 (E): H 7.825 7.825 7.536 0.289 RESID 105 (D): N 119.820 119.820 120.363 -0.543 RESID 105 (D): HA 3.975 3.975 4.184 -0.209 RESID 105 (D): CA 58.262 58.262 56.726 1.536 RESID 105 (D): CB 44.029 44.029 40.806 3.223 RESID 105 (D): H 8.359 8.359 8.078 0.281 RESID 106 (R): N 115.698 115.698 120.407 -4.709 RESID 106 (R): HA 3.909 3.909 4.091 -0.182 RESID 106 (R): CA 59.888 59.888 58.477 1.411 RESID 106 (R): H 8.700 8.700 7.715 0.985 RESID 107 (A): N 120.089 120.089 118.423 1.666 RESID 107 (A): HA 4.379 4.379 4.181 0.198 RESID 107 (A): CA 51.704 51.704 52.074 -0.370 RESID 107 (A): CB 19.049 19.049 18.721 0.327 RESID 107 (A): H 7.473 7.473 7.469 0.004 RESID 108 (G): N 109.182 109.182 107.242 1.940 RESID 108 (G): CA 45.983 45.983 44.713 1.270 RESID 108 (G): H 8.092 8.092 7.470 0.622 RESID 109 (R): N 121.494 121.494 120.848 0.646 RESID 109 (R): HA 4.215 4.215 4.272 -0.057 RESID 109 (R): CA 55.649 55.649 53.951 1.698 RESID 109 (R): H 7.798 7.798 7.744 0.054 RESID 110 (F): N 119.600 119.600 124.124 -4.524 RESID 110 (F): HA 5.102 5.102 4.706 0.396 RESID 110 (F): CA 55.322 55.322 57.155 -1.833 RESID 110 (F): CB 40.163 40.163 40.574 -0.411 RESID 110 (F): H 7.636 7.636 7.943 -0.307 RESID 111 (H): N 117.261 117.261 121.714 -4.453 RESID 111 (H): HA 4.850 4.850 4.705 0.145 RESID 111 (H): CA 54.588 54.588 55.359 -0.771 RESID 111 (H): CB 32.221 32.221 32.777 -0.556 RESID 111 (H): H 7.089 7.089 8.155 -1.066 RESID 113 (N): HA 4.759 4.759 4.480 0.279 RESID 113 (N): CA 56.625 56.625 56.191 0.434 RESID 113 (N): CB 36.920 36.920 37.988 -1.068 RESID 114 (M): N 120.286 120.286 118.725 1.561 RESID 114 (M): HA 4.556 4.556 4.003 0.553 RESID 114 (M): CA 57.832 57.832 59.079 -1.247 RESID 114 (M): H 8.521 8.521 7.619 0.902 RESID 115 (I): N 125.816 125.816 119.573 6.243 RESID 115 (I): HA 3.791 3.791 3.917 -0.126 RESID 115 (I): CA 67.341 67.341 63.999 3.342 RESID 115 (I): CB 39.069 39.069 36.222 2.847 RESID 115 (I): H 7.778 7.778 7.423 0.355 RESID 116 (K): N 117.474 117.474 119.854 -2.380 RESID 116 (K): HA 3.734 3.734 3.984 -0.250 RESID 116 (K): CA 60.400 60.400 59.457 0.943 RESID 116 (K): CB 31.856 31.856 31.913 -0.057 RESID 116 (K): H 8.663 8.663 7.845 0.818 RESID 117 (S): N 115.669 115.669 116.114 -0.445 RESID 117 (S): H 7.715 7.715 8.185 -0.470 RESID 118 (F): N 121.886 121.886 121.947 -0.061 RESID 118 (F): HA 4.514 4.514 4.329 0.185 RESID 118 (F): CA 62.879 62.879 61.415 1.464 RESID 118 (F): CB 39.266 39.266 38.084 1.182 RESID 118 (F): H 8.230 8.230 7.547 0.683 RESID 119 (Y): N 118.504 118.504 120.951 -2.447 RESID 119 (Y): HA 3.946 3.946 4.108 -0.162 RESID 119 (Y): CA 62.191 62.191 62.274 -0.083 RESID 119 (Y): CB 39.192 39.192 38.587 0.605 RESID 119 (Y): H 8.610 8.610 8.698 -0.088 RESID 120 (T): N 118.790 118.790 116.845 1.945 RESID 120 (T): HA 3.829 3.829 3.856 -0.027 RESID 120 (T): CA 67.019 67.019 67.472 -0.453 RESID 120 (T): CB 68.307 68.307 68.749 -0.442 RESID 120 (T): H 9.603 9.603 8.609 0.994 RESID 121 (A): N 124.820 124.820 124.514 0.306 RESID 121 (A): HA 4.146 4.146 3.988 0.158 RESID 121 (A): CA 56.706 56.706 55.709 0.997 RESID 121 (A): CB 17.446 17.446 18.364 -0.918 RESID 121 (A): H 8.765 8.765 8.608 0.157 RESID 122 (S): N 112.303 112.303 114.987 -2.684 RESID 122 (S): HA 4.042 4.042 4.223 -0.181 RESID 122 (S): CA 62.995 62.995 61.449 1.546 RESID 122 (S): CB 62.844 62.844 62.432 0.412 RESID 122 (S): H 7.889 7.889 8.113 -0.224 RESID 123 (L): N 122.323 122.323 123.848 -1.525 RESID 123 (L): HA 4.273 4.273 4.224 0.049 RESID 123 (L): CA 57.150 57.150 57.929 -0.779 RESID 123 (L): CB 41.471 41.471 41.367 0.104 RESID 123 (L): H 7.263 7.263 7.386 -0.123 RESID 124 (L): N 117.951 117.951 119.539 -1.588 RESID 124 (L): HA 4.060 4.060 3.825 0.235 RESID 124 (L): CA 57.401 57.401 58.168 -0.767 RESID 124 (L): CB 42.545 42.545 41.591 0.954 RESID 124 (L): H 8.538 8.538 8.403 0.135 RESID 125 (I): N 119.017 119.017 119.675 -0.658 RESID 125 (I): HA 3.801 3.801 3.659 0.142 RESID 125 (I): CA 65.698 65.698 64.588 1.110 RESID 125 (I): CB 37.270 37.270 36.713 0.557 RESID 125 (I): H 8.046 8.046 7.928 0.118 RESID 126 (D): N 118.234 118.234 120.322 -2.088 RESID 126 (D): HA 4.251 4.251 4.373 -0.122 RESID 126 (D): CA 58.091 58.091 57.311 0.780 RESID 126 (D): CB 39.578 39.578 40.106 -0.528 RESID 126 (D): H 7.587 7.587 7.787 -0.200 RESID 127 (V): N 120.428 120.428 115.975 4.453 RESID 127 (V): HA 3.079 3.079 3.779 -0.700 RESID 127 (V): CA 65.777 65.777 65.045 0.732 RESID 127 (V): CB 30.642 30.642 31.750 -1.108 RESID 127 (V): H 7.492 7.492 7.412 0.080 RESID 128 (I): N 119.350 119.350 118.488 0.862 RESID 128 (I): HA 3.975 3.975 3.787 0.188 RESID 128 (I): CA 64.531 64.531 64.506 0.025 RESID 128 (I): CB 38.151 38.151 38.271 -0.120 RESID 128 (I): H 7.749 7.749 7.550 0.199 RESID 129 (T): N 113.979 113.979 116.064 -2.085 RESID 129 (T): HA 4.818 4.818 3.985 0.833 RESID 129 (T): CA 65.023 65.023 66.496 -1.472 RESID 129 (T): CB 70.083 70.083 68.446 1.637 RESID 129 (T): H 7.994 7.994 8.745 -0.751 RESID 130 (V): N 119.435 119.435 118.534 0.901 RESID 130 (V): HA 4.139 4.139 3.753 0.386 RESID 130 (V): CA 64.513 64.513 64.629 -0.116 RESID 130 (V): CB 31.649 31.649 29.835 1.814 RESID 130 (V): H 8.536 8.536 7.618 0.918 RESID 131 (F): N 117.565 117.565 119.638 -2.073 RESID 131 (F): HA 4.675 4.675 4.289 0.386 RESID 131 (F): CA 58.131 58.131 59.761 -1.630 RESID 131 (F): CB 39.403 39.403 38.986 0.417 RESID 131 (F): H 7.821 7.821 8.084 -0.263 RESID 132 (G): N 107.218 107.218 108.008 -0.790 RESID 132 (G): CA 44.233 44.233 45.023 -0.789 RESID 132 (G): H 7.576 7.576 8.386 -0.810 RESID 133 (E): N 119.474 119.474 121.652 -2.178 RESID 133 (E): HA 4.199 4.199 4.686 -0.487 RESID 133 (E): CA 56.813 56.813 55.886 0.927 RESID 133 (E): CB 30.297 30.297 30.985 -0.688 RESID 133 (E): H 8.361 8.361 8.340 0.021 RESID 134 (L): N 122.290 122.290 124.805 -2.515 RESID 134 (L): HA 4.444 4.444 4.691 -0.247 RESID 134 (L): CA 54.495 54.495 53.627 0.868 RESID 134 (L): CB 43.785 43.785 44.154 -0.369 RESID 134 (L): H 8.526 8.526 8.333 0.193 RESID 135 (T): N 112.393 112.393 115.139 -2.746 RESID 135 (T): HA 4.347 4.347 4.397 -0.050 RESID 135 (T): CA 60.862 60.862 61.300 -0.438 RESID 135 (T): CB 70.829 70.829 70.443 0.386 RESID 135 (T): H 8.346 8.346 8.395 -0.049 RESID 136 (D): N 121.170 121.170 125.351 -4.181 RESID 136 (D): HA 4.295 4.295 4.389 -0.094 RESID 136 (D): CA 57.765 57.765 57.068 0.697 RESID 136 (D): CB 40.635 40.635 40.716 -0.081 RESID 136 (D): H 8.885 8.885 8.756 0.129 RESID 137 (E): N 118.293 118.293 119.155 -0.862 RESID 137 (E): HA 3.700 3.700 3.920 -0.220 RESID 137 (E): CA 59.591 59.591 59.418 0.173 RESID 137 (E): CB 29.498 29.498 29.410 0.088 RESID 137 (E): H 8.387 8.387 7.803 0.584 RESID 138 (N): N 117.938 117.938 117.431 0.507 RESID 138 (N): HA 4.401 4.401 4.454 -0.053 RESID 138 (N): CA 56.040 56.040 55.534 0.506 RESID 138 (N): CB 38.843 38.843 38.795 0.048 RESID 138 (N): H 7.610 7.610 7.611 -0.001 RESID 139 (V): N 121.432 121.432 121.071 0.361 RESID 139 (V): HA 3.475 3.475 3.472 0.003 RESID 139 (V): CA 67.405 67.405 67.338 0.066 RESID 139 (V): CB 31.989 31.989 31.834 0.155 RESID 139 (V): H 8.306 8.306 7.491 0.815 RESID 140 (K): N 120.257 120.257 118.127 2.130 RESID 140 (K): HA 4.114 4.114 3.909 0.205 RESID 140 (K): CA 59.645 59.645 59.521 0.124 RESID 140 (K): CB 32.378 32.378 31.555 0.823 RESID 140 (K): H 8.025 8.025 8.015 0.010 RESID 141 (H): N 118.489 118.489 120.493 -2.004 RESID 141 (H): HA 3.960 3.960 3.952 0.008 RESID 141 (H): CA 57.357 57.357 60.146 -2.789 RESID 141 (H): CB 28.293 28.293 30.005 -1.712 RESID 141 (H): H 8.499 8.499 7.759 0.740 RESID 142 (R): N 119.907 119.907 119.201 0.706 RESID 142 (R): HA 3.787 3.787 3.861 -0.074 RESID 142 (R): CA 60.931 60.931 60.217 0.715 RESID 142 (R): H 8.600 8.600 8.441 0.159 RESID 143 (K): N 118.992 118.992 119.319 -0.327 RESID 143 (K): HA 4.120 4.120 4.128 -0.008 RESID 143 (K): CA 60.124 60.124 59.316 0.808 RESID 143 (K): CB 32.992 32.992 32.057 0.935 RESID 143 (K): H 8.052 8.052 7.682 0.370 RESID 144 (Y): N 119.935 119.935 119.357 0.578 RESID 144 (Y): HA 4.372 4.372 4.504 -0.132 RESID 144 (Y): CA 62.918 62.918 60.155 2.763 RESID 144 (Y): CB 40.011 40.011 37.835 2.176 RESID 144 (Y): H 8.228 8.228 8.509 -0.281 RESID 145 (A): N 119.446 119.446 122.246 -2.800 RESID 145 (A): HA 4.005 4.005 3.989 0.016 RESID 145 (A): CA 55.301 55.301 55.388 -0.087 RESID 145 (A): CB 18.967 18.967 18.149 0.818 RESID 145 (A): H 9.025 9.025 8.695 0.330 RESID 146 (R): N 116.463 116.463 118.172 -1.709 RESID 146 (R): HA 3.940 3.940 4.098 -0.158 RESID 146 (R): CA 60.209 60.209 59.528 0.681 RESID 146 (R): H 8.275 8.275 8.089 0.186 RESID 147 (W): N 118.073 118.073 122.515 -4.442 RESID 147 (W): HA 4.303 4.303 4.442 -0.139 RESID 147 (W): CA 60.292 60.292 59.902 0.390 RESID 147 (W): CB 27.199 27.199 28.793 -1.594 RESID 147 (W): H 8.063 8.063 8.133 -0.070 RESID 148 (K): N 115.909 115.909 118.276 -2.367 RESID 148 (K): HA 2.796 2.796 2.968 -0.172 RESID 148 (K): CA 57.680 57.680 59.288 -1.608 RESID 148 (K): CB 31.530 31.530 31.399 0.131 RESID 148 (K): H 8.656 8.656 8.182 0.474 RESID 149 (A): N 116.937 116.937 121.469 -4.532 RESID 149 (A): HA 3.983 3.983 4.053 -0.070 RESID 149 (A): CA 56.341 56.341 55.532 0.809 RESID 149 (A): CB 18.005 18.005 18.473 -0.468 RESID 149 (A): H 8.249 8.249 7.895 0.354 RESID 150 (T): N 132.715 132.715 113.612 19.103 RESID 150 (T): HA 4.049 4.049 4.042 0.007 RESID 150 (T): CA 64.171 64.171 66.241 -2.070 RESID 150 (T): CB 69.087 69.087 69.267 -0.180 RESID 150 (T): H 6.857 6.857 7.946 -1.089 RESID 151 (Y): N 125.564 125.564 123.721 1.843 RESID 151 (Y): HA 4.454 4.454 4.060 0.394 RESID 151 (Y): CA 60.267 60.267 62.443 -2.176 RESID 151 (Y): CB 39.284 39.284 38.420 0.864 RESID 151 (Y): H 9.172 9.172 8.413 0.759 RESID 152 (I): N 119.499 119.499 118.184 1.315 RESID 152 (I): HA 2.827 2.827 3.519 -0.692 RESID 152 (I): CA 65.997 65.997 65.839 0.158 RESID 152 (I): CB 38.320 38.320 37.689 0.631 RESID 152 (I): H 8.915 8.915 8.073 0.842 RESID 153 (H): N 116.427 116.427 118.921 -2.494 RESID 153 (H): HA 4.148 4.148 4.179 -0.031 RESID 153 (H): CA 60.549 60.549 59.721 0.827 RESID 153 (H): CB 31.190 31.190 29.748 1.442 RESID 153 (H): H 7.353 7.353 7.982 -0.629 RESID 154 (N): N 116.766 116.766 117.629 -0.863 RESID 154 (N): HA 4.235 4.235 4.300 -0.065 RESID 154 (N): CA 56.720 56.720 56.295 0.425 RESID 154 (N): CB 38.453 38.453 38.573 -0.120 RESID 154 (N): H 8.394 8.394 8.548 -0.154 RESID 155 (C): N 118.022 118.022 118.940 -0.918 RESID 155 (C): HA 4.012 4.012 3.895 0.117 RESID 155 (C): CA 64.466 64.466 63.943 0.523 RESID 155 (C): CB 26.407 26.407 27.474 -1.067 RESID 155 (C): H 8.068 8.068 8.032 0.036 RESID 156 (L): N 118.447 118.447 117.986 0.461 RESID 156 (L): HA 4.057 4.057 4.067 -0.010 RESID 156 (L): CA 58.199 58.199 57.559 0.639 RESID 156 (L): CB 40.317 40.317 41.083 -0.766 RESID 156 (L): H 8.205 8.205 7.730 0.475 RESID 157 (K): N 120.224 120.224 119.428 0.796 RESID 157 (K): HA 4.003 4.003 3.870 0.133 RESID 157 (K): CA 59.039 59.039 58.842 0.197 RESID 157 (K): CB 32.127 32.127 32.027 0.100 RESID 157 (K): H 7.997 7.997 7.510 0.487 RESID 158 (N): N 115.229 115.229 115.217 0.012 RESID 158 (N): HA 4.850 4.850 4.653 0.197 RESID 158 (N): CA 53.186 53.186 53.847 -0.661 RESID 158 (N): CB 39.793 39.793 39.229 0.564 RESID 158 (N): H 7.493 7.493 7.749 -0.256 RESID 159 (G): N 108.932 108.932 107.526 1.406 RESID 159 (G): CA 46.628 46.628 44.898 1.730 RESID 159 (G): H 7.840 7.840 7.297 0.543 RESID 160 (E): N 119.993 119.993 119.566 0.427 RESID 160 (E): HA 4.546 4.546 4.583 -0.037 RESID 160 (E): CA 54.309 54.309 54.349 -0.040 RESID 160 (E): CB 32.188 32.188 32.078 0.110 RESID 160 (E): H 8.294 8.294 7.878 0.416 RESID 161 (T): N 121.060 121.060 120.792 0.268 RESID 161 (T): HA 4.454 4.454 4.308 0.146 RESID 161 (T): CA 60.267 60.267 60.995 -0.728 RESID 161 (T): CB 69.918 69.918 68.997 0.921 RESID 161 (T): H 8.845 8.845 8.355 0.490 N HA C CA CB H RESID 3 (A): -1.534 -0.231 ----- 0.726 -0.458 0.062 RESID 4 (L): -1.429 0.170 ----- -0.341 0.224 -0.309 RESID 5 (A): 5.708 0.267 ----- -0.505 -0.199 0.527 RESID 6 (P): ----- 0.012 ----- -0.105 0.014 ----- RESID 7 (L): -0.913 -0.056 ----- 0.031 -0.544 0.182 RESID 9 (P): ----- 0.154 ----- -0.656 -0.265 ----- RESID 10 (L): 1.891 -0.456 ----- 1.659 0.527 0.071 RESID 11 (P): ----- 0.013 ----- -0.582 0.175 ----- RESID 12 (A): 3.545 -0.026 ----- 0.983 -0.958 0.505 RESID 13 (Q): -0.915 0.244 ----- 0.916 1.114 1.063 RESID 14 (F): 1.025 0.113 ----- -3.503 -1.217 1.054 RESID 15 (K): -0.446 -0.230 ----- 0.600 -0.197 -0.694 RESID 16 (S): -2.666 0.063 ----- -0.024 0.643 0.136 RESID 17 (I): -3.873 1.141 ----- -1.506 0.773 -0.025 RESID 18 (Q): 0.835 0.132 ----- -0.174 1.225 -0.248 RESID 19 (H): 1.206 0.272 ----- -1.430 0.208 1.418 RESID 20 (H): 4.118 -0.219 ----- 1.828 0.950 0.699 RESID 21 (L): -1.758 0.250 ----- -0.708 -0.006 -0.720 RESID 22 (R): 3.770 0.269 ----- 0.703 -0.336 -0.209 RESID 23 (T): 0.945 0.413 ----- 0.175 0.050 -0.027 RESID 24 (A): 1.570 -0.079 ----- 1.542 0.927 -0.097 RESID 25 (Q): -1.481 0.535 ----- -0.752 0.525 -0.309 RESID 26 (E): -1.104 0.196 ----- -0.760 0.701 0.731 RESID 27 (H): -2.971 0.143 ----- 0.530 -0.693 0.115 RESID 28 (D): 3.894 0.039 ----- 2.373 -0.234 -0.835 RESID 29 (K): -5.205 0.488 ----- -2.396 0.207 0.737 RESID 30 (R): 0.435 0.065 ----- 0.313 ----- 0.318 RESID 31 (D): -7.203 -0.226 ----- 1.087 -0.455 0.446 RESID 32 (P): ----- 0.035 ----- -0.769 0.705 ----- RESID 33 (V): -2.339 -0.127 ----- 0.776 0.048 -0.229 RESID 34 (V): 1.431 -0.079 ----- 0.733 2.094 -0.514 RESID 35 (A): -1.301 -0.027 ----- 0.987 1.164 0.375 RESID 36 (Y): -2.129 -0.060 ----- -0.196 -0.003 0.324 RESID 37 (Y): -0.467 -0.027 ----- 1.642 -0.324 0.344 RESID 38 (C): -2.668 0.475 ----- 0.295 0.552 0.168 RESID 39 (R): -2.114 -0.017 ----- 0.858 0.731 -1.207 RESID 40 (L): 2.807 0.130 ----- 0.117 0.557 0.897 RESID 41 (Y): -0.975 -0.067 ----- 0.183 1.159 0.777 RESID 42 (A): 1.953 -0.077 ----- 0.230 0.239 0.241 RESID 43 (M): -0.474 -0.014 ----- 0.834 0.638 0.430 RESID 44 (Q): -0.601 -0.056 ----- 0.303 -0.354 0.234 RESID 45 (T): 0.743 -0.375 ----- 0.699 -0.122 0.224 RESID 46 (G): -0.367 ----- ----- 0.015 ----- 0.113 RESID 47 (M): -0.348 -0.268 ----- -0.189 0.611 0.075 RESID 48 (K): -1.210 0.039 ----- 0.030 ----- -0.467 RESID 49 (I): 3.826 -0.057 ----- 1.415 0.570 0.101 RESID 50 (D): -4.292 0.158 ----- 0.042 -0.357 0.096 RESID 51 (S): -4.669 0.149 ----- -2.145 -0.195 0.145 RESID 52 (K): 1.235 0.015 ----- 0.836 3.494 0.853 RESID 53 (T): 4.552 -0.218 ----- 1.689 -0.872 1.549 RESID 54 (P): ----- -0.005 ----- 1.998 0.118 ----- RESID 55 (E): -2.014 0.067 ----- 0.788 0.416 1.015 RESID 56 (C): 1.266 -0.414 ----- -0.174 -0.510 -0.489 RESID 57 (R): -1.424 0.051 ----- 0.343 -0.061 0.400 RESID 58 (K): 0.785 0.164 ----- -0.336 ----- 0.667 RESID 59 (F): -0.888 -0.278 ----- 2.389 0.944 0.151 RESID 60 (L): -1.845 0.605 ----- 0.146 1.192 0.610 RESID 61 (S): -0.288 0.245 ----- 0.310 0.752 0.193 RESID 62 (K): -2.247 0.251 ----- -1.098 -0.943 0.061 RESID 63 (L): 2.198 0.133 ----- 0.384 0.015 0.800 RESID 64 (M): 2.618 0.397 ----- -0.312 -0.122 0.337 RESID 65 (D): -1.093 -0.032 ----- 0.315 -0.006 0.004 RESID 66 (Q): 0.382 0.199 ----- 1.142 -0.251 0.245 RESID 67 (L): 0.050 0.302 ----- 0.962 0.732 0.699 RESID 68 (E): -0.158 0.215 ----- -0.299 0.212 0.749 RESID 69 (A): -0.628 0.118 ----- 0.033 -0.051 -0.229 RESID 70 (L): 0.450 0.117 ----- 0.295 1.902 -0.064 RESID 71 (K): 0.170 -0.373 ----- 1.165 0.259 0.553 RESID 72 (K): -1.913 0.119 ----- 0.225 0.299 -0.079 RESID 73 (Q): 1.364 0.112 ----- -0.076 0.472 0.022 RESID 74 (L): 1.803 0.391 ----- -0.887 0.225 0.450 RESID 75 (G): -0.882 ----- ----- 1.579 ----- -0.766 RESID 76 (D): -1.155 -0.170 ----- -0.224 -1.892 0.463 RESID 77 (N): 1.922 0.044 ----- 1.105 0.737 -0.321 RESID 78 (E): 3.612 0.334 ----- -0.712 0.294 0.461 RESID 79 (A): -4.838 -0.011 ----- -1.701 0.850 0.044 RESID 80 (I): 0.493 0.373 ----- -2.567 -0.362 0.845 RESID 81 (T): -1.020 0.225 ----- -0.939 -0.185 -0.259 RESID 82 (Q): -1.127 0.206 ----- 0.019 -1.151 0.285 RESID 83 (E): 1.185 -0.075 ----- 1.841 0.221 0.192 RESID 84 (I): -4.291 0.310 ----- -0.543 0.869 0.668 RESID 85 (V): 5.056 0.100 ----- -0.094 -0.165 -0.577 RESID 86 (G): 2.720 ----- ----- 1.941 ----- 0.244 RESID 87 (C): 0.242 -1.074 ----- -1.702 -0.342 -0.207 RESID 88 (A): -2.646 0.351 ----- -0.190 0.141 -0.586 RESID 89 (H): -0.692 -0.030 ----- -0.233 0.367 0.320 RESID 90 (L): 1.286 0.084 ----- -0.173 -0.663 0.190 RESID 91 (E): -0.340 0.082 ----- 0.702 0.518 0.457 RESID 92 (N): -1.659 0.151 ----- 0.178 0.124 0.224 RESID 93 (Y): -0.053 0.370 ----- -0.650 1.015 -0.320 RESID 94 (A): -1.568 0.019 ----- 0.300 0.284 0.961 RESID 95 (L): -2.194 0.262 ----- -0.105 -0.471 0.254 RESID 96 (K): 0.368 0.137 ----- 0.707 -0.051 0.119 RESID 97 (M): 0.691 -0.027 ----- 1.459 0.840 0.201 RESID 98 (F): -0.849 -0.377 ----- 0.215 0.767 0.590 RESID 99 (L): -1.394 0.171 ----- -0.799 0.997 0.418 RESID 100 (Y): -0.027 0.363 ----- -0.690 -0.663 -0.174 RESID 101 (A): 2.063 -0.563 ----- 0.561 -1.954 -0.443 RESID 102 (D): -1.220 0.176 ----- -0.041 3.159 0.217 RESID 103 (N): -0.964 0.088 ----- -0.271 -0.650 0.405 RESID 104 (E): 1.386 -0.068 ----- 0.199 -0.217 0.289 RESID 105 (D): -0.543 -0.209 ----- 1.536 3.223 0.281 RESID 106 (R): -4.709 -0.182 ----- 1.411 ----- 0.985 RESID 107 (A): 1.666 0.198 ----- -0.370 0.327 0.004 RESID 108 (G): 1.940 ----- ----- 1.270 ----- 0.622 RESID 109 (R): 0.646 -0.057 ----- 1.698 ----- 0.054 RESID 110 (F): -4.524 0.396 ----- -1.833 -0.411 -0.307 RESID 111 (H): -4.453 0.145 ----- -0.771 -0.556 -1.066 RESID 113 (N): ----- 0.279 ----- 0.434 -1.068 ----- RESID 114 (M): 1.561 0.553 ----- -1.247 ----- 0.902 RESID 115 (I): 6.243 -0.126 ----- 3.342 2.847 0.355 RESID 116 (K): -2.380 -0.250 ----- 0.943 -0.057 0.818 RESID 117 (S): -0.445 ----- ----- ----- ----- -0.470 RESID 118 (F): -0.061 0.185 ----- 1.464 1.182 0.683 RESID 119 (Y): -2.447 -0.162 ----- -0.083 0.605 -0.088 RESID 120 (T): 1.945 -0.027 ----- -0.453 -0.442 0.994 RESID 121 (A): 0.306 0.158 ----- 0.997 -0.918 0.157 RESID 122 (S): -2.684 -0.181 ----- 1.546 0.412 -0.224 RESID 123 (L): -1.525 0.049 ----- -0.779 0.104 -0.123 RESID 124 (L): -1.588 0.235 ----- -0.767 0.954 0.135 RESID 125 (I): -0.658 0.142 ----- 1.110 0.557 0.118 RESID 126 (D): -2.088 -0.122 ----- 0.780 -0.528 -0.200 RESID 127 (V): 4.453 -0.700 ----- 0.732 -1.108 0.080 RESID 128 (I): 0.862 0.188 ----- 0.025 -0.120 0.199 RESID 129 (T): -2.085 0.833 ----- -1.472 1.637 -0.751 RESID 130 (V): 0.901 0.386 ----- -0.116 1.814 0.918 RESID 131 (F): -2.073 0.386 ----- -1.630 0.417 -0.263 RESID 132 (G): -0.790 ----- ----- -0.789 ----- -0.810 RESID 133 (E): -2.178 -0.487 ----- 0.927 -0.688 0.021 RESID 134 (L): -2.515 -0.247 ----- 0.868 -0.369 0.193 RESID 135 (T): -2.746 -0.050 ----- -0.438 0.386 -0.049 RESID 136 (D): -4.181 -0.094 ----- 0.697 -0.081 0.129 RESID 137 (E): -0.862 -0.220 ----- 0.173 0.088 0.584 RESID 138 (N): 0.507 -0.053 ----- 0.506 0.048 -0.001 RESID 139 (V): 0.361 0.003 ----- 0.066 0.155 0.815 RESID 140 (K): 2.130 0.205 ----- 0.124 0.823 0.010 RESID 141 (H): -2.004 0.008 ----- -2.789 -1.712 0.740 RESID 142 (R): 0.706 -0.074 ----- 0.715 ----- 0.159 RESID 143 (K): -0.327 -0.008 ----- 0.808 0.935 0.370 RESID 144 (Y): 0.578 -0.132 ----- 2.763 2.176 -0.281 RESID 145 (A): -2.800 0.016 ----- -0.087 0.818 0.330 RESID 146 (R): -1.709 -0.158 ----- 0.681 ----- 0.186 RESID 147 (W): -4.442 -0.139 ----- 0.390 -1.594 -0.070 RESID 148 (K): -2.367 -0.172 ----- -1.608 0.131 0.474 RESID 149 (A): -4.532 -0.070 ----- 0.809 -0.468 0.354 RESID 150 (T): 19.103 0.007 ----- -2.070 -0.180 -1.089 RESID 151 (Y): 1.843 0.394 ----- -2.176 0.864 0.759 RESID 152 (I): 1.315 -0.692 ----- 0.158 0.631 0.842 RESID 153 (H): -2.494 -0.031 ----- 0.827 1.442 -0.629 RESID 154 (N): -0.863 -0.065 ----- 0.425 -0.120 -0.154 RESID 155 (C): -0.918 0.117 ----- 0.523 -1.067 0.036 RESID 156 (L): 0.461 -0.010 ----- 0.639 -0.766 0.475 RESID 157 (K): 0.796 0.133 ----- 0.197 0.100 0.487 RESID 158 (N): 0.012 0.197 ----- -0.661 0.564 -0.256 RESID 159 (G): 1.406 ----- ----- 1.730 ----- 0.543 RESID 160 (E): 0.427 -0.037 ----- -0.040 0.110 0.416 RESID 161 (T): 0.268 0.146 ----- -0.728 0.921 0.490 DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 152 Average Difference: 0.212 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 163 Average Difference: -0.049 +/- 0.296 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: 1.096 ppm Count: 157 Average Difference: -0.164 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 143 Average Difference: -0.222 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 152 Average Difference: -0.191 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 126.666 -0.320 RESID 2 (A): HA 4.333 4.333 4.521 -0.188 RESID 2 (A): CA 52.369 52.369 51.992 0.376 RESID 2 (A): CB 19.211 19.211 21.336 -2.125 RESID 2 (A): H 8.496 8.496 8.358 0.138 RESID 3 (A): N 123.719 123.719 124.408 -0.689 RESID 3 (A): HA 4.358 4.358 4.796 -0.438 RESID 3 (A): CA 52.242 52.242 51.786 0.456 RESID 3 (A): CB 19.113 19.113 19.245 -0.132 RESID 3 (A): H 8.331 8.331 8.277 0.054 RESID 4 (L): N 121.877 121.877 124.032 -2.155 RESID 4 (L): HA 4.422 4.422 4.516 -0.094 RESID 4 (L): CA 54.163 54.163 54.009 0.154 RESID 4 (L): CB 42.639 42.639 43.404 -0.765 RESID 4 (L): H 8.202 8.202 8.511 -0.309 RESID 5 (A): N 128.382 128.382 126.216 2.166 RESID 5 (A): HA 4.584 4.584 4.308 0.276 RESID 5 (A): CA 50.456 50.456 50.731 -0.275 RESID 5 (A): CB 18.009 18.009 18.233 -0.224 RESID 5 (A): H 8.715 8.715 8.180 0.535 RESID 6 (P): HA 4.406 4.406 4.401 0.005 RESID 6 (P): CA 62.812 62.812 62.802 0.010 RESID 6 (P): CB 32.353 32.353 32.299 0.054 RESID 7 (L): N 122.373 122.373 123.263 -0.890 RESID 7 (L): HA 4.451 4.451 4.511 -0.060 RESID 7 (L): CA 53.208 53.208 53.323 -0.115 RESID 7 (L): CB 41.141 41.141 41.940 -0.799 RESID 7 (L): H 8.382 8.382 8.292 0.090 RESID 9 (P): HA 4.330 4.330 4.264 0.066 RESID 9 (P): CA 62.985 62.985 63.887 -0.902 RESID 9 (P): CB 31.909 31.909 32.054 -0.145 RESID 10 (L): N 126.178 126.178 125.492 0.686 RESID 10 (L): HA 3.883 3.883 4.553 -0.670 RESID 10 (L): CA 53.354 53.354 51.917 1.437 RESID 10 (L): CB 43.252 43.252 43.047 0.205 RESID 10 (L): H 8.280 8.280 8.128 0.152 RESID 11 (P): HA 4.315 4.315 4.451 -0.136 RESID 11 (P): CA 62.223 62.223 62.657 -0.434 RESID 11 (P): CB 32.582 32.582 32.442 0.140 RESID 12 (A): N 128.470 128.470 125.408 3.062 RESID 12 (A): HA 4.047 4.047 4.032 0.015 RESID 12 (A): CA 55.389 55.389 54.458 0.931 RESID 12 (A): CB 18.135 18.135 18.641 -0.506 RESID 12 (A): H 8.938 8.938 8.546 0.392 RESID 13 (Q): N 115.179 115.179 117.558 -2.379 RESID 13 (Q): HA 4.167 4.167 3.940 0.227 RESID 13 (Q): CA 58.534 58.534 57.904 0.630 RESID 13 (Q): CB 28.423 28.423 27.872 0.551 RESID 13 (Q): H 9.571 9.571 8.404 1.167 RESID 14 (F): N 117.183 117.183 117.331 -0.148 RESID 14 (F): HA 4.989 4.989 4.755 0.234 RESID 14 (F): CA 52.458 52.458 56.004 -3.546 RESID 14 (F): CB 37.036 37.036 38.514 -1.478 RESID 14 (F): H 8.094 8.094 7.443 0.651 RESID 15 (K): N 121.716 121.716 121.735 -0.019 RESID 15 (K): HA 3.951 3.951 3.875 0.076 RESID 15 (K): CA 60.431 60.431 59.648 0.783 RESID 15 (K): CB 32.349 32.349 32.215 0.134 RESID 15 (K): H 7.479 7.479 7.876 -0.397 RESID 16 (S): N 111.152 111.152 113.504 -2.352 RESID 16 (S): HA 4.523 4.523 4.178 0.345 RESID 16 (S): CA 61.324 61.324 60.856 0.468 RESID 16 (S): CB 63.099 63.099 63.033 0.066 RESID 16 (S): H 8.789 8.789 8.380 0.409 RESID 17 (I): N 113.283 113.283 115.797 -2.514 RESID 17 (I): HA 5.912 5.912 4.310 1.602 RESID 17 (I): CA 61.155 61.155 62.035 -0.880 RESID 17 (I): CB 38.214 38.214 37.313 0.901 RESID 17 (I): H 7.778 7.778 7.423 0.355 RESID 18 (Q): N 122.478 122.478 121.551 0.927 RESID 18 (Q): HA 3.972 3.972 3.997 -0.025 RESID 18 (Q): CA 59.674 59.674 59.558 0.116 RESID 18 (Q): CB 29.468 29.468 28.351 1.117 RESID 18 (Q): H 7.972 7.972 8.082 -0.110 RESID 19 (H): N 118.582 118.582 118.001 0.581 RESID 19 (H): HA 4.610 4.610 4.333 0.277 RESID 19 (H): CA 58.854 58.854 58.518 0.336 RESID 19 (H): CB 29.788 29.788 29.903 -0.115 RESID 19 (H): H 9.382 9.382 8.354 1.028 RESID 20 (H): N 123.550 123.550 118.603 4.947 RESID 20 (H): HA 4.169 4.169 4.505 -0.336 RESID 20 (H): CA 62.437 62.437 58.997 3.440 RESID 20 (H): CB 30.509 30.509 29.705 0.804 RESID 20 (H): H 8.425 8.425 7.575 0.850 RESID 21 (L): N 118.688 118.688 120.305 -1.617 RESID 21 (L): HA 4.225 4.225 4.018 0.207 RESID 21 (L): CA 57.862 57.862 59.099 -1.236 RESID 21 (L): CB 41.548 41.548 41.499 0.049 RESID 21 (L): H 8.105 8.105 8.269 -0.164 RESID 22 (R): N 121.995 121.995 118.532 3.463 RESID 22 (R): HA 4.433 4.433 4.113 0.320 RESID 22 (R): CA 59.281 59.281 59.614 -0.333 RESID 22 (R): CB 29.026 29.026 29.706 -0.680 RESID 22 (R): H 8.076 8.076 8.086 -0.010 RESID 23 (T): N 117.608 117.608 116.912 0.696 RESID 23 (T): HA 4.490 4.490 4.190 0.300 RESID 23 (T): CA 67.059 67.059 67.073 -0.014 RESID 23 (T): CB 68.440 68.440 68.536 -0.096 RESID 23 (T): H 8.411 8.411 7.817 0.594 RESID 24 (A): N 126.197 126.197 124.430 1.767 RESID 24 (A): HA 4.074 4.074 4.127 -0.053 RESID 24 (A): CA 56.594 56.594 55.124 1.470 RESID 24 (A): CB 19.221 19.221 18.162 1.059 RESID 24 (A): H 8.290 8.290 8.546 -0.256 RESID 25 (Q): N 116.442 116.442 117.985 -1.543 RESID 25 (Q): HA 4.498 4.498 3.966 0.532 RESID 25 (Q): CA 58.438 58.438 59.041 -0.603 RESID 25 (Q): CB 28.774 28.774 28.352 0.422 RESID 25 (Q): H 7.836 7.836 8.566 -0.730 RESID 26 (E): N 118.281 118.281 119.701 -1.420 RESID 26 (E): HA 4.236 4.236 4.117 0.119 RESID 26 (E): CA 58.339 58.339 58.780 -0.441 RESID 26 (E): CB 30.354 30.354 29.805 0.549 RESID 26 (E): H 8.580 8.580 7.849 0.731 RESID 27 (H): N 114.812 114.812 118.868 -4.056 RESID 27 (H): HA 4.460 4.460 4.353 0.107 RESID 27 (H): CA 59.441 59.441 59.774 -0.333 RESID 27 (H): CB 29.285 29.285 29.756 -0.471 RESID 27 (H): H 8.048 8.048 8.558 -0.510 RESID 28 (D): N 124.437 124.437 119.780 4.657 RESID 28 (D): HA 4.448 4.448 4.405 0.043 RESID 28 (D): CA 59.369 59.369 56.952 2.417 RESID 28 (D): CB 40.560 40.560 40.874 -0.314 RESID 28 (D): H 7.765 7.765 8.648 -0.883 RESID 29 (K): N 113.627 113.627 117.633 -4.006 RESID 29 (K): HA 4.548 4.548 4.215 0.333 RESID 29 (K): CA 56.571 56.571 58.201 -1.630 RESID 29 (K): CB 32.953 32.953 32.799 0.154 RESID 29 (K): H 8.256 8.256 7.594 0.662 RESID 30 (R): N 117.650 117.650 117.616 0.034 RESID 30 (R): HA 4.339 4.339 4.341 -0.002 RESID 30 (R): CA 58.357 58.357 57.810 0.547 RESID 30 (R): H 7.785 7.785 7.492 0.293 RESID 31 (D): N 112.102 112.102 119.432 -7.330 RESID 31 (D): HA 4.951 4.951 5.213 -0.262 RESID 31 (D): CA 52.436 52.436 51.772 0.664 RESID 31 (D): CB 40.928 40.928 42.240 -1.312 RESID 31 (D): H 8.843 8.843 8.378 0.465 RESID 32 (P): HA 4.506 4.506 4.410 0.096 RESID 32 (P): CA 64.259 64.259 65.333 -1.074 RESID 32 (P): CB 33.084 33.084 32.218 0.866 RESID 33 (V): N 117.641 117.641 119.098 -1.457 RESID 33 (V): HA 3.591 3.591 3.728 -0.137 RESID 33 (V): CA 66.731 66.731 66.190 0.541 RESID 33 (V): CB 31.200 31.200 31.218 -0.018 RESID 33 (V): H 7.787 7.787 8.192 -0.405 RESID 34 (V): N 120.765 120.765 119.680 1.085 RESID 34 (V): HA 3.645 3.645 3.801 -0.156 RESID 34 (V): CA 67.229 67.229 66.350 0.879 RESID 34 (V): CB 32.648 32.648 30.771 1.877 RESID 34 (V): H 7.320 7.320 7.741 -0.421 RESID 35 (A): N 121.881 121.881 122.790 -0.909 RESID 35 (A): HA 4.005 4.005 4.009 -0.004 RESID 35 (A): CA 56.220 56.220 55.148 1.073 RESID 35 (A): CB 19.486 19.486 18.392 1.094 RESID 35 (A): H 8.194 8.194 7.923 0.271 RESID 36 (Y): N 118.346 118.346 120.583 -2.237 RESID 36 (Y): HA 3.910 3.910 3.995 -0.085 RESID 36 (Y): CA 62.396 62.396 62.656 -0.260 RESID 36 (Y): CB 38.342 38.342 38.639 -0.297 RESID 36 (Y): H 8.369 8.369 8.135 0.234 RESID 37 (Y): N 117.043 117.043 118.265 -1.222 RESID 37 (Y): HA 4.177 4.177 4.248 -0.071 RESID 37 (Y): CA 64.321 64.321 62.349 1.972 RESID 37 (Y): CB 37.735 37.735 38.038 -0.303 RESID 37 (Y): H 8.279 8.279 8.056 0.223 RESID 38 (C): N 116.909 116.909 118.341 -1.432 RESID 38 (C): HA 4.485 4.485 3.753 0.732 RESID 38 (C): CA 64.576 64.576 64.885 -0.309 RESID 38 (C): CB 28.156 28.156 26.976 1.180 RESID 38 (C): H 8.788 8.788 8.778 0.010 RESID 39 (R): N 117.357 117.357 118.671 -1.314 RESID 39 (R): HA 3.921 3.921 3.929 -0.008 RESID 39 (R): CA 60.531 60.531 59.132 1.399 RESID 39 (R): CB 30.641 30.641 29.635 1.006 RESID 39 (R): H 7.211 7.211 7.788 -0.577 RESID 40 (L): N 123.460 123.460 121.870 1.590 RESID 40 (L): HA 3.948 3.948 3.908 0.040 RESID 40 (L): CA 58.432 58.432 57.841 0.591 RESID 40 (L): CB 42.217 42.217 41.417 0.800 RESID 40 (L): H 8.486 8.486 7.629 0.857 RESID 41 (Y): N 118.896 118.896 119.900 -1.004 RESID 41 (Y): HA 3.858 3.858 3.986 -0.128 RESID 41 (Y): CA 61.847 61.847 60.807 1.040 RESID 41 (Y): CB 39.234 39.234 37.801 1.433 RESID 41 (Y): H 8.676 8.676 8.310 0.366 RESID 42 (A): N 123.872 123.872 121.705 2.167 RESID 42 (A): HA 3.628 3.628 3.542 0.086 RESID 42 (A): CA 55.368 55.368 54.694 0.674 RESID 42 (A): CB 18.565 18.565 18.064 0.500 RESID 42 (A): H 8.070 8.070 7.674 0.396 RESID 43 (M): N 118.257 118.257 119.015 -0.758 RESID 43 (M): HA 3.817 3.817 3.790 0.027 RESID 43 (M): CA 59.088 59.088 59.340 -0.252 RESID 43 (M): CB 32.378 32.378 32.534 -0.156 RESID 43 (M): H 8.543 8.543 8.443 0.100 RESID 44 (Q): N 117.033 117.033 115.860 1.173 RESID 44 (Q): HA 3.906 3.906 3.959 -0.054 RESID 44 (Q): CA 59.250 59.250 58.560 0.690 RESID 44 (Q): CB 28.186 28.186 27.980 0.206 RESID 44 (Q): H 8.484 8.484 7.973 0.511 RESID 45 (T): N 116.654 116.654 117.061 -0.407 RESID 45 (T): HA 3.606 3.606 3.952 -0.346 RESID 45 (T): CA 66.719 66.719 66.529 0.190 RESID 45 (T): CB 67.811 67.811 68.290 -0.479 RESID 45 (T): H 8.073 8.073 7.723 0.350 RESID 46 (G): N 110.188 110.188 110.257 -0.069 RESID 46 (G): CA 47.011 47.011 47.374 -0.363 RESID 46 (G): H 8.546 8.546 8.606 -0.060 RESID 47 (M): N 118.306 118.306 120.275 -1.969 RESID 47 (M): HA 3.989 3.989 4.464 -0.475 RESID 47 (M): CA 58.344 58.344 58.356 -0.012 RESID 47 (M): CB 32.901 32.901 32.399 0.502 RESID 47 (M): H 8.279 8.279 7.748 0.531 RESID 48 (K): N 117.055 117.055 120.025 -2.970 RESID 48 (K): HA 4.133 4.133 4.092 0.041 RESID 48 (K): CA 58.197 58.197 58.935 -0.738 RESID 48 (K): H 7.105 7.105 7.450 -0.345 RESID 49 (I): N 121.121 121.121 119.573 1.548 RESID 49 (I): HA 3.844 3.844 3.841 0.003 RESID 49 (I): CA 64.961 64.961 63.627 1.334 RESID 49 (I): CB 39.355 39.355 38.557 0.798 RESID 49 (I): H 7.723 7.723 8.310 -0.587 RESID 50 (D): N 116.248 116.248 119.933 -3.685 RESID 50 (D): HA 4.615 4.615 4.700 -0.085 RESID 50 (D): CA 55.584 55.584 53.084 2.500 RESID 50 (D): CB 41.211 41.211 42.592 -1.381 RESID 50 (D): H 8.311 8.311 7.957 0.354 RESID 51 (S): N 116.148 116.148 115.348 0.800 RESID 51 (S): HA 4.694 4.694 4.457 0.237 RESID 51 (S): CA 56.735 56.735 57.747 -1.012 RESID 51 (S): CB 64.438 64.438 63.693 0.746 RESID 51 (S): H 8.533 8.533 8.203 0.330 RESID 52 (K): N 122.414 122.414 121.655 0.759 RESID 52 (K): HA 4.563 4.563 3.940 0.623 RESID 52 (K): CA 57.200 57.200 57.697 -0.497 RESID 52 (K): CB 35.575 35.575 32.111 3.464 RESID 52 (K): H 9.064 9.064 8.228 0.836 RESID 53 (T): N 122.347 122.347 118.229 4.118 RESID 53 (T): HA 4.403 4.403 4.864 -0.461 RESID 53 (T): CA 61.945 61.945 59.827 2.118 RESID 53 (T): CB 68.434 68.434 70.694 -2.260 RESID 53 (T): H 9.516 9.516 8.452 1.064 RESID 54 (P): HA 4.178 4.178 4.080 0.098 RESID 54 (P): CA 67.090 67.090 65.960 1.130 RESID 54 (P): CB 31.950 31.950 31.839 0.111 RESID 55 (E): N 116.800 116.800 117.946 -1.146 RESID 55 (E): HA 4.153 4.153 4.049 0.104 RESID 55 (E): CA 60.231 60.231 59.925 0.306 RESID 55 (E): CB 29.050 29.050 28.770 0.280 RESID 55 (E): H 9.503 9.503 8.460 1.043 RESID 56 (C): N 119.390 119.390 117.233 2.157 RESID 56 (C): HA 3.884 3.884 4.281 -0.397 RESID 56 (C): CA 63.432 63.432 61.689 1.743 RESID 56 (C): CB 27.203 27.203 27.552 -0.349 RESID 56 (C): H 7.250 7.250 8.241 -0.991 RESID 57 (R): N 120.006 120.006 121.952 -1.946 RESID 57 (R): HA 4.005 4.005 3.873 0.132 RESID 57 (R): CA 60.296 60.296 59.818 0.478 RESID 57 (R): CB 29.909 29.909 30.070 -0.161 RESID 57 (R): H 8.360 8.360 8.782 -0.422 RESID 58 (K): N 119.411 119.411 118.370 1.041 RESID 58 (K): HA 4.184 4.184 4.054 0.130 RESID 58 (K): CA 59.371 59.371 59.380 -0.009 RESID 58 (K): H 8.514 8.514 7.647 0.867 RESID 59 (F): N 120.238 120.238 121.204 -0.966 RESID 59 (F): HA 3.867 3.867 4.190 -0.323 RESID 59 (F): CA 63.358 63.358 61.159 2.199 RESID 59 (F): CB 39.924 39.924 39.260 0.664 RESID 59 (F): H 7.830 7.830 7.728 0.102 RESID 60 (L): N 117.422 117.422 119.758 -2.336 RESID 60 (L): HA 4.110 4.110 3.638 0.472 RESID 60 (L): CA 58.092 58.092 58.464 -0.372 RESID 60 (L): CB 41.629 41.629 41.566 0.062 RESID 60 (L): H 8.803 8.803 9.132 -0.329 RESID 61 (S): N 114.937 114.937 113.509 1.428 RESID 61 (S): HA 4.312 4.312 3.989 0.323 RESID 61 (S): CA 62.010 62.010 61.908 0.102 RESID 61 (S): CB 62.924 62.924 62.783 0.141 RESID 61 (S): H 8.247 8.247 7.713 0.534 RESID 62 (K): N 120.425 120.425 121.332 -0.907 RESID 62 (K): HA 4.286 4.286 3.899 0.387 RESID 62 (K): CA 57.325 57.325 58.899 -1.574 RESID 62 (K): CB 31.077 31.077 32.018 -0.941 RESID 62 (K): H 7.662 7.662 7.349 0.313 RESID 63 (L): N 123.769 123.769 122.323 1.446 RESID 63 (L): HA 4.058 4.058 3.836 0.222 RESID 63 (L): CA 58.024 58.024 57.420 0.604 RESID 63 (L): CB 41.483 41.483 41.396 0.087 RESID 63 (L): H 8.345 8.345 7.857 0.488 RESID 64 (M): N 121.079 121.079 118.889 2.190 RESID 64 (M): HA 4.262 4.262 3.937 0.325 RESID 64 (M): CA 58.948 58.948 59.106 -0.158 RESID 64 (M): CB 31.917 31.917 32.324 -0.407 RESID 64 (M): H 8.722 8.722 8.159 0.563 RESID 65 (D): N 119.362 119.362 119.673 -0.311 RESID 65 (D): HA 4.506 4.506 4.183 0.323 RESID 65 (D): CA 57.689 57.689 58.081 -0.392 RESID 65 (D): CB 40.221 40.221 40.842 -0.621 RESID 65 (D): H 7.984 7.984 8.132 -0.148 RESID 66 (Q): N 120.230 120.230 119.167 1.063 RESID 66 (Q): HA 4.207 4.207 3.977 0.230 RESID 66 (Q): CA 60.143 60.143 58.705 1.438 RESID 66 (Q): CB 28.524 28.524 28.735 -0.211 RESID 66 (Q): H 7.838 7.838 7.786 0.052 RESID 67 (L): N 120.442 120.442 120.810 -0.368 RESID 67 (L): HA 4.012 4.012 3.606 0.406 RESID 67 (L): CA 59.069 59.069 58.140 0.929 RESID 67 (L): CB 42.386 42.386 41.698 0.688 RESID 67 (L): H 8.453 8.453 7.768 0.685 RESID 68 (E): N 118.525 118.525 118.419 0.106 RESID 68 (E): HA 4.134 4.134 3.868 0.266 RESID 68 (E): CA 59.336 59.336 59.607 -0.271 RESID 68 (E): CB 29.597 29.597 29.383 0.214 RESID 68 (E): H 8.679 8.679 7.981 0.698 RESID 69 (A): N 122.693 122.693 122.796 -0.103 RESID 69 (A): HA 4.258 4.258 4.090 0.168 RESID 69 (A): CA 55.177 55.177 55.102 0.075 RESID 69 (A): CB 18.333 18.333 18.340 -0.007 RESID 69 (A): H 8.013 8.013 7.933 0.080 RESID 70 (L): N 120.569 120.569 119.594 0.975 RESID 70 (L): HA 4.146 4.146 4.047 0.099 RESID 70 (L): CA 58.103 58.103 57.713 0.390 RESID 70 (L): CB 42.883 42.883 40.994 1.889 RESID 70 (L): H 8.646 8.646 8.554 0.092 RESID 71 (K): N 119.846 119.846 119.659 0.187 RESID 71 (K): HA 3.571 3.571 3.895 -0.324 RESID 71 (K): CA 60.476 60.476 59.970 0.506 RESID 71 (K): CB 32.353 32.353 32.337 0.016 RESID 71 (K): H 8.729 8.729 8.161 0.568 RESID 72 (K): N 117.690 117.690 117.979 -0.289 RESID 72 (K): HA 4.126 4.126 4.038 0.088 RESID 72 (K): CA 59.154 59.154 58.816 0.337 RESID 72 (K): CB 32.415 32.415 31.932 0.483 RESID 72 (K): H 7.767 7.767 7.599 0.168 RESID 73 (Q): N 119.383 119.383 117.068 2.315 RESID 73 (Q): HA 4.147 4.147 4.099 0.048 RESID 73 (Q): CA 58.372 58.372 57.784 0.588 RESID 73 (Q): CB 29.262 29.262 28.816 0.446 RESID 73 (Q): H 7.946 7.946 7.580 0.366 RESID 74 (L): N 118.505 118.505 117.272 1.233 RESID 74 (L): HA 4.395 4.395 3.966 0.429 RESID 74 (L): CA 55.288 55.288 56.106 -0.818 RESID 74 (L): CB 42.513 42.513 42.179 0.334 RESID 74 (L): H 8.173 8.173 7.835 0.338 RESID 75 (G): N 106.607 106.607 107.163 -0.556 RESID 75 (G): CA 47.340 47.340 46.565 0.776 RESID 75 (G): H 7.533 7.533 8.459 -0.926 RESID 76 (D): N 121.814 121.814 123.866 -2.052 RESID 76 (D): HA 4.655 4.655 4.699 -0.044 RESID 76 (D): CA 53.570 53.570 54.073 -0.503 RESID 76 (D): CB 39.889 39.889 42.669 -2.780 RESID 76 (D): H 8.452 8.452 8.206 0.246 RESID 77 (N): N 121.467 121.467 118.854 2.613 RESID 77 (N): HA 4.637 4.637 4.367 0.270 RESID 77 (N): CA 53.717 53.717 53.488 0.229 RESID 77 (N): CB 40.020 40.020 38.427 1.593 RESID 77 (N): H 7.848 7.848 8.391 -0.543 RESID 78 (E): N 129.554 129.554 124.985 4.569 RESID 78 (E): HA 4.352 4.352 3.879 0.473 RESID 78 (E): CA 59.186 59.186 60.036 -0.850 RESID 78 (E): CB 29.977 29.977 29.532 0.445 RESID 78 (E): H 9.385 9.385 8.910 0.475 RESID 79 (A): N 116.820 116.820 121.200 -4.380 RESID 79 (A): HA 4.206 4.206 4.216 -0.010 RESID 79 (A): CA 53.511 53.511 55.026 -1.515 RESID 79 (A): CB 19.520 19.520 18.395 1.125 RESID 79 (A): H 8.389 8.389 7.946 0.443 RESID 80 (I): N 116.487 116.487 115.815 0.672 RESID 80 (I): HA 4.129 4.129 3.877 0.252 RESID 80 (I): CA 60.006 60.006 62.304 -2.298 RESID 80 (I): CB 36.781 36.781 37.664 -0.883 RESID 80 (I): H 7.951 7.951 8.158 -0.207 RESID 81 (T): N 110.780 110.780 112.324 -1.544 RESID 81 (T): HA 4.208 4.208 4.012 0.196 RESID 81 (T): CA 63.835 63.835 64.844 -1.009 RESID 81 (T): CB 69.113 69.113 69.247 -0.134 RESID 81 (T): H 7.955 7.955 8.202 -0.247 RESID 82 (Q): N 120.791 120.791 121.307 -0.516 RESID 82 (Q): HA 4.874 4.874 4.705 0.169 RESID 82 (Q): CA 54.361 54.361 54.313 0.048 RESID 82 (Q): CB 29.383 29.383 30.638 -1.255 RESID 82 (Q): H 8.159 8.159 8.251 -0.092 RESID 83 (E): N 127.358 127.358 126.388 0.970 RESID 83 (E): HA 4.176 4.176 4.210 -0.034 RESID 83 (E): CA 61.030 61.030 59.252 1.778 RESID 83 (E): CB 29.651 29.651 29.365 0.286 RESID 83 (E): H 9.282 9.282 9.122 0.160 RESID 84 (I): N 115.972 115.972 119.980 -4.008 RESID 84 (I): HA 3.920 3.920 3.732 0.188 RESID 84 (I): CA 64.273 64.273 64.149 0.124 RESID 84 (I): CB 38.074 38.074 36.092 1.982 RESID 84 (I): H 8.577 8.577 8.217 0.360 RESID 85 (V): N 123.717 123.717 119.858 3.859 RESID 85 (V): HA 3.845 3.845 3.929 -0.084 RESID 85 (V): CA 65.540 65.540 64.457 1.083 RESID 85 (V): CB 31.414 31.414 31.334 0.080 RESID 85 (V): H 7.145 7.145 7.646 -0.501 RESID 86 (G): N 110.749 110.749 108.596 2.153 RESID 86 (G): CA 49.517 49.517 47.859 1.658 RESID 86 (G): H 8.315 8.315 8.049 0.266 RESID 87 (C): N 121.499 121.499 120.931 0.568 RESID 87 (C): HA 2.875 2.875 3.927 -1.052 RESID 87 (C): CA 62.096 62.096 60.680 1.416 RESID 87 (C): CB 26.140 26.140 25.839 0.301 RESID 87 (C): H 8.177 8.177 8.587 -0.410 RESID 88 (A): N 119.962 119.962 122.657 -2.695 RESID 88 (A): HA 4.214 4.214 3.827 0.387 RESID 88 (A): CA 55.189 55.189 55.322 -0.133 RESID 88 (A): CB 18.014 18.014 17.987 0.027 RESID 88 (A): H 7.286 7.286 7.737 -0.451 RESID 89 (H): N 117.921 117.921 117.389 0.532 RESID 89 (H): HA 4.287 4.287 4.293 -0.006 RESID 89 (H): CA 59.641 59.641 59.442 0.199 RESID 89 (H): CB 30.410 30.410 29.490 0.920 RESID 89 (H): H 8.325 8.325 8.299 0.026 RESID 90 (L): N 121.412 121.412 120.605 0.807 RESID 90 (L): HA 4.064 4.064 3.399 0.665 RESID 90 (L): CA 57.801 57.801 57.375 0.426 RESID 90 (L): CB 41.316 41.316 41.527 -0.211 RESID 90 (L): H 8.341 8.341 7.036 1.305 RESID 91 (E): N 119.299 119.299 118.793 0.506 RESID 91 (E): HA 4.016 4.016 3.826 0.190 RESID 91 (E): CA 60.265 60.265 60.047 0.218 RESID 91 (E): CB 29.908 29.908 29.364 0.544 RESID 91 (E): H 9.299 9.299 8.497 0.802 RESID 92 (N): N 116.910 116.910 118.771 -1.861 RESID 92 (N): HA 4.520 4.520 4.440 0.080 RESID 92 (N): CA 56.620 56.620 56.499 0.121 RESID 92 (N): CB 38.886 38.886 38.729 0.157 RESID 92 (N): H 8.361 8.361 7.822 0.539 RESID 93 (Y): N 121.457 121.457 121.547 -0.090 RESID 93 (Y): HA 4.371 4.371 4.115 0.256 RESID 93 (Y): CA 61.016 61.016 62.197 -1.181 RESID 93 (Y): CB 39.268 39.268 38.576 0.692 RESID 93 (Y): H 7.995 7.995 8.546 -0.551 RESID 94 (A): N 120.152 120.152 121.444 -1.292 RESID 94 (A): HA 3.917 3.917 4.057 -0.140 RESID 94 (A): CA 55.296 55.296 55.028 0.268 RESID 94 (A): CB 18.309 18.309 18.155 0.154 RESID 94 (A): H 8.983 8.983 8.159 0.824 RESID 95 (L): N 117.598 117.598 119.690 -2.092 RESID 95 (L): HA 4.232 4.232 3.975 0.257 RESID 95 (L): CA 57.992 57.992 58.441 -0.449 RESID 95 (L): CB 41.461 41.461 41.993 -0.532 RESID 95 (L): H 8.309 8.309 8.361 -0.052 RESID 96 (K): N 119.790 119.790 118.713 1.077 RESID 96 (K): HA 4.057 4.057 3.899 0.158 RESID 96 (K): CA 59.978 59.978 59.673 0.305 RESID 96 (K): CB 31.920 31.920 32.166 -0.246 RESID 96 (K): H 8.083 8.083 8.150 -0.067 RESID 97 (M): N 119.736 119.736 120.015 -0.279 RESID 97 (M): HA 4.041 4.041 4.087 -0.046 RESID 97 (M): CA 59.181 59.181 57.989 1.192 RESID 97 (M): CB 33.036 33.036 32.295 0.741 RESID 97 (M): H 7.736 7.736 7.624 0.112 RESID 98 (F): N 119.251 119.251 120.038 -0.787 RESID 98 (F): HA 3.811 3.811 4.113 -0.302 RESID 98 (F): CA 62.271 62.271 61.462 0.809 RESID 98 (F): CB 40.160 40.160 39.076 1.084 RESID 98 (F): H 8.706 8.706 8.477 0.229 RESID 99 (L): N 118.464 118.464 118.885 -0.421 RESID 99 (L): HA 4.064 4.064 3.722 0.342 RESID 99 (L): CA 57.564 57.564 58.339 -0.775 RESID 99 (L): CB 41.710 41.710 40.634 1.076 RESID 99 (L): H 9.323 9.323 8.471 0.852 RESID 100 (Y): N 120.199 120.199 120.588 -0.389 RESID 100 (Y): HA 4.366 4.366 3.876 0.490 RESID 100 (Y): CA 60.965 60.965 62.121 -1.157 RESID 100 (Y): CB 37.390 37.390 37.894 -0.504 RESID 100 (Y): H 7.939 7.939 8.273 -0.334 RESID 101 (A): N 122.884 122.884 121.648 1.236 RESID 101 (A): HA 3.025 3.025 3.721 -0.696 RESID 101 (A): CA 55.262 55.262 54.099 1.163 RESID 101 (A): CB 15.604 15.604 17.745 -2.141 RESID 101 (A): H 7.133 7.133 7.665 -0.532 RESID 102 (D): N 117.546 117.546 118.845 -1.299 RESID 102 (D): HA 4.427 4.427 4.268 0.159 RESID 102 (D): CA 57.221 57.221 57.757 -0.536 RESID 102 (D): CB 43.840 43.840 40.198 3.642 RESID 102 (D): H 8.590 8.590 8.148 0.442 RESID 103 (N): N 116.831 116.831 118.094 -1.263 RESID 103 (N): HA 4.432 4.432 4.363 0.069 RESID 103 (N): CA 55.855 55.855 56.094 -0.239 RESID 103 (N): CB 37.953 37.953 38.258 -0.305 RESID 103 (N): H 8.722 8.722 8.449 0.273 RESID 104 (E): N 120.391 120.391 120.092 0.299 RESID 104 (E): HA 3.787 3.787 3.901 -0.114 RESID 104 (E): CA 59.340 59.340 59.067 0.273 RESID 104 (E): CB 28.841 28.841 29.377 -0.536 RESID 104 (E): H 7.825 7.825 7.537 0.288 RESID 105 (D): N 119.820 119.820 120.416 -0.596 RESID 105 (D): HA 3.975 3.975 4.434 -0.459 RESID 105 (D): CA 58.262 58.262 57.208 1.054 RESID 105 (D): CB 44.029 44.029 41.134 2.895 RESID 105 (D): H 8.359 8.359 8.347 0.012 RESID 106 (R): N 115.698 115.698 120.363 -4.665 RESID 106 (R): HA 3.909 3.909 4.106 -0.197 RESID 106 (R): CA 59.888 59.888 58.255 1.633 RESID 106 (R): H 8.700 8.700 7.977 0.723 RESID 107 (A): N 120.089 120.089 117.423 2.666 RESID 107 (A): HA 4.379 4.379 4.198 0.181 RESID 107 (A): CA 51.704 51.704 52.381 -0.677 RESID 107 (A): CB 19.049 19.049 18.469 0.580 RESID 107 (A): H 7.473 7.473 7.411 0.062 RESID 108 (G): N 109.182 109.182 107.844 1.338 RESID 108 (G): CA 45.983 45.983 44.848 1.135 RESID 108 (G): H 8.092 8.092 7.566 0.526 RESID 109 (R): N 121.494 121.494 120.051 1.443 RESID 109 (R): HA 4.215 4.215 4.245 -0.030 RESID 109 (R): CA 55.649 55.649 54.610 1.039 RESID 109 (R): H 7.798 7.798 7.577 0.221 RESID 110 (F): N 119.600 119.600 125.332 -5.732 RESID 110 (F): HA 5.102 5.102 4.798 0.304 RESID 110 (F): CA 55.322 55.322 56.614 -1.292 RESID 110 (F): CB 40.163 40.163 40.531 -0.368 RESID 110 (F): H 7.636 7.636 7.971 -0.335 RESID 111 (H): N 117.261 117.261 120.422 -3.161 RESID 111 (H): HA 4.850 4.850 4.724 0.126 RESID 111 (H): CA 54.588 54.588 55.526 -0.938 RESID 111 (H): CB 32.221 32.221 32.965 -0.744 RESID 111 (H): H 7.089 7.089 8.087 -0.998 RESID 113 (N): HA 4.759 4.759 4.546 0.213 RESID 113 (N): CA 56.625 56.625 55.851 0.774 RESID 113 (N): CB 36.920 36.920 38.034 -1.114 RESID 114 (M): N 120.286 120.286 118.690 1.596 RESID 114 (M): HA 4.556 4.556 4.176 0.380 RESID 114 (M): CA 57.832 57.832 58.208 -0.376 RESID 114 (M): H 8.521 8.521 7.690 0.831 RESID 115 (I): N 125.816 125.816 119.809 6.007 RESID 115 (I): HA 3.791 3.791 3.871 -0.080 RESID 115 (I): CA 67.341 67.341 66.129 1.212 RESID 115 (I): CB 39.069 39.069 37.422 1.647 RESID 115 (I): H 7.778 7.778 7.892 -0.114 RESID 116 (K): N 117.474 117.474 119.296 -1.822 RESID 116 (K): HA 3.734 3.734 4.111 -0.377 RESID 116 (K): CA 60.400 60.400 59.704 0.696 RESID 116 (K): CB 31.856 31.856 31.981 -0.125 RESID 116 (K): H 8.663 8.663 8.064 0.599 RESID 117 (S): N 115.669 115.669 117.419 -1.750 RESID 117 (S): H 7.715 7.715 7.955 -0.240 RESID 118 (F): N 121.886 121.886 122.245 -0.359 RESID 118 (F): HA 4.514 4.514 4.370 0.144 RESID 118 (F): CA 62.879 62.879 62.138 0.741 RESID 118 (F): CB 39.266 39.266 38.535 0.731 RESID 118 (F): H 8.230 8.230 7.813 0.417 RESID 119 (Y): N 118.504 118.504 120.780 -2.276 RESID 119 (Y): HA 3.946 3.946 4.111 -0.165 RESID 119 (Y): CA 62.191 62.191 62.638 -0.447 RESID 119 (Y): CB 39.192 39.192 38.714 0.478 RESID 119 (Y): H 8.610 8.610 8.082 0.528 RESID 120 (T): N 118.790 118.790 116.010 2.780 RESID 120 (T): HA 3.829 3.829 3.924 -0.095 RESID 120 (T): CA 67.019 67.019 66.954 0.065 RESID 120 (T): CB 68.307 68.307 68.796 -0.489 RESID 120 (T): H 9.603 9.603 8.853 0.750 RESID 121 (A): N 124.820 124.820 123.539 1.281 RESID 121 (A): HA 4.146 4.146 4.054 0.092 RESID 121 (A): CA 56.706 56.706 55.221 1.484 RESID 121 (A): CB 17.446 17.446 18.106 -0.660 RESID 121 (A): H 8.765 8.765 8.262 0.503 RESID 122 (S): N 112.303 112.303 113.970 -1.667 RESID 122 (S): HA 4.042 4.042 4.136 -0.094 RESID 122 (S): CA 62.995 62.995 61.611 1.385 RESID 122 (S): CB 62.844 62.844 62.903 -0.059 RESID 122 (S): H 7.889 7.889 7.925 -0.036 RESID 123 (L): N 122.323 122.323 122.990 -0.667 RESID 123 (L): HA 4.273 4.273 3.935 0.338 RESID 123 (L): CA 57.150 57.150 57.079 0.071 RESID 123 (L): CB 41.471 41.471 41.074 0.397 RESID 123 (L): H 7.263 7.263 7.317 -0.054 RESID 124 (L): N 117.951 117.951 119.593 -1.642 RESID 124 (L): HA 4.060 4.060 4.103 -0.043 RESID 124 (L): CA 57.401 57.401 57.774 -0.373 RESID 124 (L): CB 42.545 42.545 40.996 1.549 RESID 124 (L): H 8.538 8.538 7.700 0.838 RESID 125 (I): N 119.017 119.017 120.011 -0.994 RESID 125 (I): HA 3.801 3.801 3.473 0.328 RESID 125 (I): CA 65.698 65.698 65.689 0.009 RESID 125 (I): CB 37.270 37.270 37.485 -0.215 RESID 125 (I): H 8.046 8.046 7.826 0.220 RESID 126 (D): N 118.234 118.234 120.120 -1.886 RESID 126 (D): HA 4.251 4.251 4.227 0.024 RESID 126 (D): CA 58.091 58.091 57.228 0.863 RESID 126 (D): CB 39.578 39.578 39.836 -0.258 RESID 126 (D): H 7.587 7.587 7.741 -0.154 RESID 127 (V): N 120.428 120.428 118.072 2.356 RESID 127 (V): HA 3.079 3.079 3.439 -0.360 RESID 127 (V): CA 65.777 65.777 65.650 0.127 RESID 127 (V): CB 30.642 30.642 31.784 -1.142 RESID 127 (V): H 7.492 7.492 7.305 0.187 RESID 128 (I): N 119.350 119.350 116.961 2.389 RESID 128 (I): HA 3.975 3.975 3.872 0.103 RESID 128 (I): CA 64.531 64.531 64.046 0.485 RESID 128 (I): CB 38.151 38.151 37.991 0.160 RESID 128 (I): H 7.749 7.749 7.022 0.727 RESID 129 (T): N 113.979 113.979 115.584 -1.605 RESID 129 (T): HA 4.818 4.818 3.927 0.891 RESID 129 (T): CA 65.023 65.023 66.186 -1.163 RESID 129 (T): CB 70.083 70.083 68.437 1.646 RESID 129 (T): H 7.994 7.994 8.050 -0.056 RESID 130 (V): N 119.435 119.435 119.457 -0.022 RESID 130 (V): HA 4.139 4.139 3.684 0.455 RESID 130 (V): CA 64.513 64.513 64.419 0.093 RESID 130 (V): CB 31.649 31.649 29.911 1.738 RESID 130 (V): H 8.536 8.536 7.445 1.091 RESID 131 (F): N 117.565 117.565 119.432 -1.867 RESID 131 (F): HA 4.675 4.675 4.324 0.351 RESID 131 (F): CA 58.131 58.131 60.242 -2.111 RESID 131 (F): CB 39.403 39.403 39.095 0.308 RESID 131 (F): H 7.821 7.821 8.018 -0.197 RESID 132 (G): N 107.218 107.218 105.557 1.661 RESID 132 (G): CA 44.233 44.233 45.175 -0.942 RESID 132 (G): H 7.576 7.576 8.109 -0.533 RESID 133 (E): N 119.474 119.474 122.203 -2.729 RESID 133 (E): HA 4.199 4.199 4.487 -0.288 RESID 133 (E): CA 56.813 56.813 55.376 1.437 RESID 133 (E): CB 30.297 30.297 29.197 1.100 RESID 133 (E): H 8.361 8.361 8.555 -0.194 RESID 134 (L): N 122.290 122.290 123.739 -1.449 RESID 134 (L): HA 4.444 4.444 4.698 -0.254 RESID 134 (L): CA 54.495 54.495 54.157 0.338 RESID 134 (L): CB 43.785 43.785 43.995 -0.210 RESID 134 (L): H 8.526 8.526 7.590 0.936 RESID 135 (T): N 112.393 112.393 114.966 -2.573 RESID 135 (T): HA 4.347 4.347 4.427 -0.080 RESID 135 (T): CA 60.862 60.862 61.005 -0.143 RESID 135 (T): CB 70.829 70.829 70.477 0.352 RESID 135 (T): H 8.346 8.346 8.268 0.078 RESID 136 (D): N 121.170 121.170 122.171 -1.001 RESID 136 (D): HA 4.295 4.295 4.306 -0.011 RESID 136 (D): CA 57.765 57.765 57.121 0.644 RESID 136 (D): CB 40.635 40.635 40.837 -0.202 RESID 136 (D): H 8.885 8.885 8.885 -0.000 RESID 137 (E): N 118.293 118.293 117.673 0.620 RESID 137 (E): HA 3.700 3.700 3.912 -0.212 RESID 137 (E): CA 59.591 59.591 59.855 -0.264 RESID 137 (E): CB 29.498 29.498 29.102 0.396 RESID 137 (E): H 8.387 8.387 8.863 -0.476 RESID 138 (N): N 117.938 117.938 117.924 0.014 RESID 138 (N): HA 4.401 4.401 4.718 -0.317 RESID 138 (N): CA 56.040 56.040 55.949 0.091 RESID 138 (N): CB 38.843 38.843 38.250 0.593 RESID 138 (N): H 7.610 7.610 7.800 -0.190 RESID 139 (V): N 121.432 121.432 121.130 0.302 RESID 139 (V): HA 3.475 3.475 3.450 0.025 RESID 139 (V): CA 67.405 67.405 67.143 0.262 RESID 139 (V): CB 31.989 31.989 31.541 0.448 RESID 139 (V): H 8.306 8.306 7.455 0.851 RESID 140 (K): N 120.257 120.257 119.937 0.320 RESID 140 (K): HA 4.114 4.114 3.879 0.235 RESID 140 (K): CA 59.645 59.645 59.665 -0.020 RESID 140 (K): CB 32.378 32.378 32.178 0.200 RESID 140 (K): H 8.025 8.025 7.949 0.076 RESID 141 (H): N 118.489 118.489 118.365 0.124 RESID 141 (H): HA 3.960 3.960 4.196 -0.236 RESID 141 (H): CA 57.357 57.357 59.934 -2.577 RESID 141 (H): CB 28.293 28.293 29.581 -1.288 RESID 141 (H): H 8.499 8.499 7.670 0.829 RESID 142 (R): N 119.907 119.907 119.749 0.158 RESID 142 (R): HA 3.787 3.787 3.871 -0.084 RESID 142 (R): CA 60.931 60.931 60.018 0.913 RESID 142 (R): H 8.600 8.600 8.339 0.261 RESID 143 (K): N 118.992 118.992 119.173 -0.181 RESID 143 (K): HA 4.120 4.120 4.041 0.079 RESID 143 (K): CA 60.124 60.124 59.598 0.526 RESID 143 (K): CB 32.992 32.992 32.373 0.619 RESID 143 (K): H 8.052 8.052 7.629 0.423 RESID 144 (Y): N 119.935 119.935 120.308 -0.373 RESID 144 (Y): HA 4.372 4.372 4.274 0.098 RESID 144 (Y): CA 62.918 62.918 61.396 1.522 RESID 144 (Y): CB 40.011 40.011 38.614 1.397 RESID 144 (Y): H 8.228 8.228 8.425 -0.197 RESID 145 (A): N 119.446 119.446 121.591 -2.145 RESID 145 (A): HA 4.005 4.005 4.003 0.002 RESID 145 (A): CA 55.301 55.301 55.612 -0.311 RESID 145 (A): CB 18.967 18.967 18.313 0.654 RESID 145 (A): H 9.025 9.025 9.033 -0.008 RESID 146 (R): N 116.463 116.463 119.357 -2.894 RESID 146 (R): HA 3.940 3.940 4.042 -0.102 RESID 146 (R): CA 60.209 60.209 59.805 0.404 RESID 146 (R): H 8.275 8.275 7.934 0.341 RESID 147 (W): N 118.073 118.073 121.585 -3.512 RESID 147 (W): HA 4.303 4.303 4.365 -0.062 RESID 147 (W): CA 60.292 60.292 60.241 0.051 RESID 147 (W): CB 27.199 27.199 28.946 -1.747 RESID 147 (W): H 8.063 8.063 7.927 0.136 RESID 148 (K): N 115.909 115.909 118.279 -2.370 RESID 148 (K): HA 2.796 2.796 3.216 -0.420 RESID 148 (K): CA 57.680 57.680 59.479 -1.799 RESID 148 (K): CB 31.530 31.530 31.683 -0.153 RESID 148 (K): H 8.656 8.656 8.057 0.599 RESID 149 (A): N 116.937 116.937 121.086 -4.149 RESID 149 (A): HA 3.983 3.983 4.026 -0.043 RESID 149 (A): CA 56.341 56.341 55.484 0.856 RESID 149 (A): CB 18.005 18.005 18.312 -0.307 RESID 149 (A): H 8.249 8.249 7.826 0.423 RESID 150 (T): N 132.715 132.715 113.863 18.852 RESID 150 (T): HA 4.049 4.049 4.059 -0.010 RESID 150 (T): CA 64.171 64.171 65.810 -1.639 RESID 150 (T): CB 69.087 69.087 69.066 0.021 RESID 150 (T): H 6.857 6.857 7.749 -0.892 RESID 151 (Y): N 125.564 125.564 123.222 2.342 RESID 151 (Y): HA 4.454 4.454 3.907 0.547 RESID 151 (Y): CA 60.267 60.267 62.370 -2.103 RESID 151 (Y): CB 39.284 39.284 37.993 1.291 RESID 151 (Y): H 9.172 9.172 7.932 1.240 RESID 152 (I): N 119.499 119.499 118.574 0.925 RESID 152 (I): HA 2.827 2.827 3.414 -0.587 RESID 152 (I): CA 65.997 65.997 65.959 0.038 RESID 152 (I): CB 38.320 38.320 37.752 0.568 RESID 152 (I): H 8.915 8.915 8.368 0.547 RESID 153 (H): N 116.427 116.427 119.978 -3.551 RESID 153 (H): HA 4.148 4.148 4.072 0.075 RESID 153 (H): CA 60.549 60.549 60.310 0.238 RESID 153 (H): CB 31.190 31.190 29.960 1.230 RESID 153 (H): H 7.353 7.353 7.833 -0.480 RESID 154 (N): N 116.766 116.766 117.254 -0.488 RESID 154 (N): HA 4.235 4.235 4.368 -0.133 RESID 154 (N): CA 56.720 56.720 55.963 0.757 RESID 154 (N): CB 38.453 38.453 37.759 0.694 RESID 154 (N): H 8.394 8.394 8.626 -0.232 RESID 155 (C): N 118.022 118.022 118.196 -0.174 RESID 155 (C): HA 4.012 4.012 4.007 0.005 RESID 155 (C): CA 64.466 64.466 63.339 1.127 RESID 155 (C): CB 26.407 26.407 26.626 -0.219 RESID 155 (C): H 8.068 8.068 7.797 0.271 RESID 156 (L): N 118.447 118.447 122.364 -3.917 RESID 156 (L): HA 4.057 4.057 3.984 0.073 RESID 156 (L): CA 58.199 58.199 58.226 -0.027 RESID 156 (L): CB 40.317 40.317 41.541 -1.224 RESID 156 (L): H 8.205 8.205 8.354 -0.149 RESID 157 (K): N 120.224 120.224 118.190 2.034 RESID 157 (K): HA 4.003 4.003 3.885 0.118 RESID 157 (K): CA 59.039 59.039 58.953 0.086 RESID 157 (K): CB 32.127 32.127 32.026 0.101 RESID 157 (K): H 7.997 7.997 7.697 0.300 RESID 158 (N): N 115.229 115.229 115.289 -0.060 RESID 158 (N): HA 4.850 4.850 4.635 0.215 RESID 158 (N): CA 53.186 53.186 53.796 -0.610 RESID 158 (N): CB 39.793 39.793 38.928 0.865 RESID 158 (N): H 7.493 7.493 7.776 -0.283 RESID 159 (G): N 108.932 108.932 107.010 1.922 RESID 159 (G): CA 46.628 46.628 45.043 1.585 RESID 159 (G): H 7.840 7.840 7.418 0.422 RESID 160 (E): N 119.993 119.993 119.896 0.097 RESID 160 (E): HA 4.546 4.546 4.540 0.006 RESID 160 (E): CA 54.309 54.309 54.472 -0.163 RESID 160 (E): CB 32.188 32.188 32.010 0.178 RESID 160 (E): H 8.294 8.294 8.160 0.134 RESID 161 (T): N 121.060 121.060 119.287 1.773 RESID 161 (T): HA 4.454 4.454 4.403 0.051 RESID 161 (T): CA 60.267 60.267 59.699 0.568 RESID 161 (T): CB 69.918 69.918 69.525 0.393 RESID 161 (T): H 8.845 8.845 8.323 0.522 N HA C CA CB H RESID 3 (A): -0.689 -0.438 ----- 0.456 -0.132 0.054 RESID 4 (L): -2.155 -0.094 ----- 0.154 -0.765 -0.309 RESID 5 (A): 2.166 0.276 ----- -0.275 -0.224 0.535 RESID 6 (P): ----- 0.005 ----- 0.010 0.054 ----- RESID 7 (L): -0.890 -0.060 ----- -0.115 -0.799 0.090 RESID 9 (P): ----- 0.066 ----- -0.902 -0.145 ----- RESID 10 (L): 0.686 -0.670 ----- 1.437 0.205 0.152 RESID 11 (P): ----- -0.136 ----- -0.434 0.140 ----- RESID 12 (A): 3.062 0.015 ----- 0.931 -0.506 0.392 RESID 13 (Q): -2.379 0.227 ----- 0.630 0.551 1.167 RESID 14 (F): -0.148 0.234 ----- -3.546 -1.478 0.651 RESID 15 (K): -0.019 0.076 ----- 0.783 0.134 -0.397 RESID 16 (S): -2.352 0.345 ----- 0.468 0.066 0.409 RESID 17 (I): -2.514 1.602 ----- -0.880 0.901 0.355 RESID 18 (Q): 0.927 -0.025 ----- 0.116 1.117 -0.110 RESID 19 (H): 0.581 0.277 ----- 0.336 -0.115 1.028 RESID 20 (H): 4.947 -0.336 ----- 3.440 0.804 0.850 RESID 21 (L): -1.617 0.207 ----- -1.236 0.049 -0.164 RESID 22 (R): 3.463 0.320 ----- -0.333 -0.680 -0.010 RESID 23 (T): 0.696 0.300 ----- -0.014 -0.096 0.594 RESID 24 (A): 1.767 -0.053 ----- 1.470 1.059 -0.256 RESID 25 (Q): -1.543 0.532 ----- -0.603 0.422 -0.730 RESID 26 (E): -1.420 0.119 ----- -0.441 0.549 0.731 RESID 27 (H): -4.056 0.107 ----- -0.333 -0.471 -0.510 RESID 28 (D): 4.657 0.043 ----- 2.417 -0.314 -0.883 RESID 29 (K): -4.006 0.333 ----- -1.630 0.154 0.662 RESID 30 (R): 0.034 -0.002 ----- 0.547 ----- 0.293 RESID 31 (D): -7.330 -0.262 ----- 0.664 -1.312 0.465 RESID 32 (P): ----- 0.096 ----- -1.074 0.866 ----- RESID 33 (V): -1.457 -0.137 ----- 0.541 -0.018 -0.405 RESID 34 (V): 1.085 -0.156 ----- 0.879 1.877 -0.421 RESID 35 (A): -0.909 -0.004 ----- 1.073 1.094 0.271 RESID 36 (Y): -2.237 -0.085 ----- -0.260 -0.297 0.234 RESID 37 (Y): -1.222 -0.071 ----- 1.972 -0.303 0.223 RESID 38 (C): -1.432 0.732 ----- -0.309 1.180 0.010 RESID 39 (R): -1.314 -0.008 ----- 1.399 1.006 -0.577 RESID 40 (L): 1.590 0.040 ----- 0.591 0.800 0.857 RESID 41 (Y): -1.004 -0.128 ----- 1.040 1.433 0.366 RESID 42 (A): 2.167 0.086 ----- 0.674 0.500 0.396 RESID 43 (M): -0.758 0.027 ----- -0.252 -0.156 0.100 RESID 44 (Q): 1.173 -0.054 ----- 0.690 0.206 0.511 RESID 45 (T): -0.407 -0.346 ----- 0.190 -0.479 0.350 RESID 46 (G): -0.069 ----- ----- -0.363 ----- -0.060 RESID 47 (M): -1.969 -0.475 ----- -0.012 0.502 0.531 RESID 48 (K): -2.970 0.041 ----- -0.738 ----- -0.345 RESID 49 (I): 1.548 0.003 ----- 1.334 0.798 -0.587 RESID 50 (D): -3.685 -0.085 ----- 2.500 -1.381 0.354 RESID 51 (S): 0.800 0.237 ----- -1.012 0.746 0.330 RESID 52 (K): 0.759 0.623 ----- -0.497 3.464 0.836 RESID 53 (T): 4.118 -0.461 ----- 2.118 -2.260 1.064 RESID 54 (P): ----- 0.098 ----- 1.130 0.111 ----- RESID 55 (E): -1.146 0.104 ----- 0.306 0.280 1.043 RESID 56 (C): 2.157 -0.397 ----- 1.743 -0.349 -0.991 RESID 57 (R): -1.946 0.132 ----- 0.478 -0.161 -0.422 RESID 58 (K): 1.041 0.130 ----- -0.009 ----- 0.867 RESID 59 (F): -0.966 -0.323 ----- 2.199 0.664 0.102 RESID 60 (L): -2.336 0.472 ----- -0.372 0.062 -0.329 RESID 61 (S): 1.428 0.323 ----- 0.102 0.141 0.534 RESID 62 (K): -0.907 0.387 ----- -1.574 -0.941 0.313 RESID 63 (L): 1.446 0.222 ----- 0.604 0.087 0.488 RESID 64 (M): 2.190 0.325 ----- -0.158 -0.407 0.563 RESID 65 (D): -0.311 0.323 ----- -0.392 -0.621 -0.148 RESID 66 (Q): 1.063 0.230 ----- 1.438 -0.211 0.052 RESID 67 (L): -0.368 0.406 ----- 0.929 0.688 0.685 RESID 68 (E): 0.106 0.266 ----- -0.271 0.214 0.698 RESID 69 (A): -0.103 0.168 ----- 0.075 -0.007 0.080 RESID 70 (L): 0.975 0.099 ----- 0.390 1.889 0.092 RESID 71 (K): 0.187 -0.324 ----- 0.506 0.016 0.568 RESID 72 (K): -0.289 0.088 ----- 0.337 0.483 0.168 RESID 73 (Q): 2.315 0.048 ----- 0.588 0.446 0.366 RESID 74 (L): 1.233 0.429 ----- -0.818 0.334 0.338 RESID 75 (G): -0.556 ----- ----- 0.776 ----- -0.926 RESID 76 (D): -2.052 -0.044 ----- -0.503 -2.780 0.246 RESID 77 (N): 2.613 0.270 ----- 0.229 1.593 -0.543 RESID 78 (E): 4.569 0.473 ----- -0.850 0.445 0.475 RESID 79 (A): -4.380 -0.010 ----- -1.515 1.125 0.443 RESID 80 (I): 0.672 0.252 ----- -2.298 -0.883 -0.207 RESID 81 (T): -1.544 0.196 ----- -1.009 -0.134 -0.247 RESID 82 (Q): -0.516 0.169 ----- 0.048 -1.255 -0.092 RESID 83 (E): 0.970 -0.034 ----- 1.778 0.286 0.160 RESID 84 (I): -4.008 0.188 ----- 0.124 1.982 0.360 RESID 85 (V): 3.859 -0.084 ----- 1.083 0.080 -0.501 RESID 86 (G): 2.153 ----- ----- 1.658 ----- 0.266 RESID 87 (C): 0.568 -1.052 ----- 1.416 0.301 -0.410 RESID 88 (A): -2.695 0.387 ----- -0.133 0.027 -0.451 RESID 89 (H): 0.532 -0.006 ----- 0.199 0.920 0.026 RESID 90 (L): 0.807 0.665 ----- 0.426 -0.211 1.305 RESID 91 (E): 0.506 0.190 ----- 0.218 0.544 0.802 RESID 92 (N): -1.861 0.080 ----- 0.121 0.157 0.539 RESID 93 (Y): -0.090 0.256 ----- -1.181 0.692 -0.551 RESID 94 (A): -1.292 -0.140 ----- 0.268 0.154 0.824 RESID 95 (L): -2.092 0.257 ----- -0.449 -0.532 -0.052 RESID 96 (K): 1.077 0.158 ----- 0.305 -0.246 -0.067 RESID 97 (M): -0.279 -0.046 ----- 1.192 0.741 0.112 RESID 98 (F): -0.787 -0.302 ----- 0.809 1.084 0.229 RESID 99 (L): -0.421 0.342 ----- -0.775 1.076 0.852 RESID 100 (Y): -0.389 0.490 ----- -1.157 -0.504 -0.334 RESID 101 (A): 1.236 -0.696 ----- 1.163 -2.141 -0.532 RESID 102 (D): -1.299 0.159 ----- -0.536 3.642 0.442 RESID 103 (N): -1.263 0.069 ----- -0.239 -0.305 0.273 RESID 104 (E): 0.299 -0.114 ----- 0.273 -0.536 0.288 RESID 105 (D): -0.596 -0.459 ----- 1.054 2.895 0.012 RESID 106 (R): -4.665 -0.197 ----- 1.633 ----- 0.723 RESID 107 (A): 2.666 0.181 ----- -0.677 0.580 0.062 RESID 108 (G): 1.338 ----- ----- 1.135 ----- 0.526 RESID 109 (R): 1.443 -0.030 ----- 1.039 ----- 0.221 RESID 110 (F): -5.732 0.304 ----- -1.292 -0.368 -0.335 RESID 111 (H): -3.161 0.126 ----- -0.938 -0.744 -0.998 RESID 113 (N): ----- 0.213 ----- 0.774 -1.114 ----- RESID 114 (M): 1.596 0.380 ----- -0.376 ----- 0.831 RESID 115 (I): 6.007 -0.080 ----- 1.212 1.647 -0.114 RESID 116 (K): -1.822 -0.377 ----- 0.696 -0.125 0.599 RESID 117 (S): -1.750 ----- ----- ----- ----- -0.240 RESID 118 (F): -0.359 0.144 ----- 0.741 0.731 0.417 RESID 119 (Y): -2.276 -0.165 ----- -0.447 0.478 0.528 RESID 120 (T): 2.780 -0.095 ----- 0.065 -0.489 0.750 RESID 121 (A): 1.281 0.092 ----- 1.484 -0.660 0.503 RESID 122 (S): -1.667 -0.094 ----- 1.385 -0.059 -0.036 RESID 123 (L): -0.667 0.338 ----- 0.071 0.397 -0.054 RESID 124 (L): -1.642 -0.043 ----- -0.373 1.549 0.838 RESID 125 (I): -0.994 0.328 ----- 0.009 -0.215 0.220 RESID 126 (D): -1.886 0.024 ----- 0.863 -0.258 -0.154 RESID 127 (V): 2.356 -0.360 ----- 0.127 -1.142 0.187 RESID 128 (I): 2.389 0.103 ----- 0.485 0.160 0.727 RESID 129 (T): -1.605 0.891 ----- -1.163 1.646 -0.056 RESID 130 (V): -0.022 0.455 ----- 0.093 1.738 1.091 RESID 131 (F): -1.867 0.351 ----- -2.111 0.308 -0.197 RESID 132 (G): 1.661 ----- ----- -0.942 ----- -0.533 RESID 133 (E): -2.729 -0.288 ----- 1.437 1.100 -0.194 RESID 134 (L): -1.449 -0.254 ----- 0.338 -0.210 0.936 RESID 135 (T): -2.573 -0.080 ----- -0.143 0.352 0.078 RESID 136 (D): -1.001 -0.011 ----- 0.644 -0.202 -0.000 RESID 137 (E): 0.620 -0.212 ----- -0.264 0.396 -0.476 RESID 138 (N): 0.014 -0.317 ----- 0.091 0.593 -0.190 RESID 139 (V): 0.302 0.025 ----- 0.262 0.448 0.851 RESID 140 (K): 0.320 0.235 ----- -0.020 0.200 0.076 RESID 141 (H): 0.124 -0.236 ----- -2.577 -1.288 0.829 RESID 142 (R): 0.158 -0.084 ----- 0.913 ----- 0.261 RESID 143 (K): -0.181 0.079 ----- 0.526 0.619 0.423 RESID 144 (Y): -0.373 0.098 ----- 1.522 1.397 -0.197 RESID 145 (A): -2.145 0.002 ----- -0.311 0.654 -0.008 RESID 146 (R): -2.894 -0.102 ----- 0.404 ----- 0.341 RESID 147 (W): -3.512 -0.062 ----- 0.051 -1.747 0.136 RESID 148 (K): -2.370 -0.420 ----- -1.799 -0.153 0.599 RESID 149 (A): -4.149 -0.043 ----- 0.856 -0.307 0.423 RESID 150 (T): 18.852 -0.010 ----- -1.639 0.021 -0.892 RESID 151 (Y): 2.342 0.547 ----- -2.103 1.291 1.240 RESID 152 (I): 0.925 -0.587 ----- 0.038 0.568 0.547 RESID 153 (H): -3.551 0.075 ----- 0.238 1.230 -0.480 RESID 154 (N): -0.488 -0.133 ----- 0.757 0.694 -0.232 RESID 155 (C): -0.174 0.005 ----- 1.127 -0.219 0.271 RESID 156 (L): -3.917 0.073 ----- -0.027 -1.224 -0.149 RESID 157 (K): 2.034 0.118 ----- 0.086 0.101 0.300 RESID 158 (N): -0.060 0.215 ----- -0.610 0.865 -0.283 RESID 159 (G): 1.922 ----- ----- 1.585 ----- 0.422 RESID 160 (E): 0.097 0.006 ----- -0.163 0.178 0.134 RESID 161 (T): 1.773 0.051 ----- 0.568 0.393 0.522 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 152 Average Difference: 0.157 +/- 2.635 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 163 Average Difference: -0.065 +/- 0.325 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: 1.038 ppm Count: 157 Average Difference: -0.185 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 143 Average Difference: -0.191 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 152 Average Difference: -0.183 +/- 0.486 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.346 126.346 125.411 0.935 RESID 2 (A): HA 4.333 4.333 4.330 0.003 RESID 2 (A): CA 52.369 52.369 52.295 0.074 RESID 2 (A): CB 19.211 19.211 19.540 -0.329 RESID 2 (A): H 8.496 8.496 8.274 0.222 RESID 3 (A): N 123.719 123.719 124.378 -0.659 RESID 3 (A): HA 4.358 4.358 4.520 -0.162 RESID 3 (A): CA 52.242 52.242 51.626 0.616 RESID 3 (A): CB 19.113 19.113 19.662 -0.549 RESID 3 (A): H 8.331 8.331 8.204 0.127 RESID 4 (L): N 121.877 121.877 120.923 0.954 RESID 4 (L): HA 4.422 4.422 4.540 -0.118 RESID 4 (L): CA 54.163 54.163 53.874 0.288 RESID 4 (L): CB 42.639 42.639 44.525 -1.886 RESID 4 (L): H 8.202 8.202 8.246 -0.044 RESID 5 (A): N 128.382 128.382 124.539 3.843 RESID 5 (A): HA 4.584 4.584 4.393 0.191 RESID 5 (A): CA 50.456 50.456 50.974 -0.518 RESID 5 (A): CB 18.009 18.009 18.192 -0.182 RESID 5 (A): H 8.715 8.715 8.226 0.489 RESID 6 (P): HA 4.406 4.406 4.419 -0.013 RESID 6 (P): CA 62.812 62.812 63.039 -0.228 RESID 6 (P): CB 32.353 32.353 32.578 -0.225 RESID 7 (L): N 122.373 122.373 122.417 -0.044 RESID 7 (L): HA 4.451 4.451 4.672 -0.221 RESID 7 (L): CA 53.208 53.208 52.793 0.415 RESID 7 (L): CB 41.141 41.141 42.304 -1.163 RESID 7 (L): H 8.382 8.382 8.222 0.160 RESID 9 (P): HA 4.330 4.330 4.287 0.043 RESID 9 (P): CA 62.985 62.985 63.860 -0.875 RESID 9 (P): CB 31.909 31.909 32.087 -0.178 RESID 10 (L): N 126.178 126.178 124.516 1.662 RESID 10 (L): HA 3.883 3.883 4.397 -0.514 RESID 10 (L): CA 53.354 53.354 51.758 1.596 RESID 10 (L): CB 43.252 43.252 42.625 0.627 RESID 10 (L): H 8.280 8.280 8.001 0.279 RESID 11 (P): HA 4.315 4.315 4.409 -0.094 RESID 11 (P): CA 62.223 62.223 62.792 -0.569 RESID 11 (P): CB 32.582 32.582 31.911 0.671 RESID 12 (A): N 128.470 128.470 124.995 3.475 RESID 12 (A): HA 4.047 4.047 3.954 0.093 RESID 12 (A): CA 55.389 55.389 54.401 0.988 RESID 12 (A): CB 18.135 18.135 18.660 -0.525 RESID 12 (A): H 8.938 8.938 8.779 0.159 RESID 13 (Q): N 115.179 115.179 116.990 -1.811 RESID 13 (Q): HA 4.167 4.167 3.786 0.381 RESID 13 (Q): CA 58.534 58.534 57.806 0.728 RESID 13 (Q): CB 28.423 28.423 27.998 0.425 RESID 13 (Q): H 9.571 9.571 8.181 1.390 RESID 14 (F): N 117.183 117.183 113.472 3.711 RESID 14 (F): HA 4.989 4.989 4.851 0.138 RESID 14 (F): CA 52.458 52.458 56.135 -3.677 RESID 14 (F): CB 37.036 37.036 37.912 -0.876 RESID 14 (F): H 8.094 8.094 7.288 0.806 RESID 15 (K): N 121.716 121.716 120.593 1.123 RESID 15 (K): HA 3.951 3.951 4.081 -0.130 RESID 15 (K): CA 60.431 60.431 59.322 1.109 RESID 15 (K): CB 32.349 32.349 32.035 0.314 RESID 15 (K): H 7.479 7.479 7.911 -0.432 RESID 16 (S): N 111.152 111.152 114.441 -3.289 RESID 16 (S): HA 4.523 4.523 4.073 0.450 RESID 16 (S): CA 61.324 61.324 60.729 0.595 RESID 16 (S): CB 63.099 63.099 63.120 -0.021 RESID 16 (S): H 8.789 8.789 8.261 0.528 RESID 17 (I): N 113.283 113.283 117.488 -4.205 RESID 17 (I): HA 5.912 5.912 4.638 1.274 RESID 17 (I): CA 61.155 61.155 62.595 -1.440 RESID 17 (I): CB 38.214 38.214 37.378 0.836 RESID 17 (I): H 7.778 7.778 7.923 -0.145 RESID 18 (Q): N 122.478 122.478 121.276 1.202 RESID 18 (Q): HA 3.972 3.972 3.944 0.028 RESID 18 (Q): CA 59.674 59.674 59.641 0.033 RESID 18 (Q): CB 29.468 29.468 28.430 1.038 RESID 18 (Q): H 7.972 7.972 8.101 -0.129 RESID 19 (H): N 118.582 118.582 117.242 1.340 RESID 19 (H): HA 4.610 4.610 4.207 0.403 RESID 19 (H): CA 58.854 58.854 58.518 0.336 RESID 19 (H): CB 29.788 29.788 29.779 0.009 RESID 19 (H): H 9.382 9.382 7.845 1.537 RESID 20 (H): N 123.550 123.550 118.748 4.802 RESID 20 (H): HA 4.169 4.169 4.356 -0.187 RESID 20 (H): CA 62.437 62.437 60.398 2.039 RESID 20 (H): CB 30.509 30.509 29.663 0.846 RESID 20 (H): H 8.425 8.425 7.958 0.467 RESID 21 (L): N 118.688 118.688 120.354 -1.666 RESID 21 (L): HA 4.225 4.225 4.042 0.183 RESID 21 (L): CA 57.862 57.862 58.333 -0.471 RESID 21 (L): CB 41.548 41.548 41.609 -0.061 RESID 21 (L): H 8.105 8.105 8.122 -0.017 RESID 22 (R): N 121.995 121.995 119.425 2.570 RESID 22 (R): HA 4.433 4.433 4.046 0.387 RESID 22 (R): CA 59.281 59.281 59.567 -0.286 RESID 22 (R): CB 29.026 29.026 29.765 -0.739 RESID 22 (R): H 8.076 8.076 8.380 -0.304 RESID 23 (T): N 117.608 117.608 116.595 1.013 RESID 23 (T): HA 4.490 4.490 3.809 0.681 RESID 23 (T): CA 67.059 67.059 66.580 0.479 RESID 23 (T): CB 68.440 68.440 68.541 -0.101 RESID 23 (T): H 8.411 8.411 7.773 0.638 RESID 24 (A): N 126.197 126.197 124.475 1.722 RESID 24 (A): HA 4.074 4.074 3.979 0.095 RESID 24 (A): CA 56.594 56.594 55.408 1.186 RESID 24 (A): CB 19.221 19.221 18.122 1.099 RESID 24 (A): H 8.290 8.290 8.203 0.087 RESID 25 (Q): N 116.442 116.442 117.203 -0.761 RESID 25 (Q): HA 4.498 4.498 3.995 0.503 RESID 25 (Q): CA 58.438 58.438 58.803 -0.365 RESID 25 (Q): CB 28.774 28.774 28.319 0.455 RESID 25 (Q): H 7.836 7.836 8.440 -0.604 RESID 26 (E): N 118.281 118.281 119.712 -1.431 RESID 26 (E): HA 4.236 4.236 4.134 0.102 RESID 26 (E): CA 58.339 58.339 58.874 -0.535 RESID 26 (E): CB 30.354 30.354 29.571 0.783 RESID 26 (E): H 8.580 8.580 7.784 0.796 RESID 27 (H): N 114.812 114.812 118.422 -3.610 RESID 27 (H): HA 4.460 4.460 4.384 0.076 RESID 27 (H): CA 59.441 59.441 57.448 1.993 RESID 27 (H): CB 29.285 29.285 29.240 0.045 RESID 27 (H): H 8.048 8.048 8.637 -0.589 RESID 28 (D): N 124.437 124.437 120.350 4.087 RESID 28 (D): HA 4.448 4.448 4.487 -0.039 RESID 28 (D): CA 59.369 59.369 56.943 2.426 RESID 28 (D): CB 40.560 40.560 40.455 0.105 RESID 28 (D): H 7.765 7.765 8.542 -0.777 RESID 29 (K): N 113.627 113.627 117.536 -3.909 RESID 29 (K): HA 4.548 4.548 4.188 0.360 RESID 29 (K): CA 56.571 56.571 58.330 -1.758 RESID 29 (K): CB 32.953 32.953 33.123 -0.170 RESID 29 (K): H 8.256 8.256 7.614 0.642 RESID 30 (R): N 117.650 117.650 118.339 -0.689 RESID 30 (R): HA 4.339 4.339 4.385 -0.046 RESID 30 (R): CA 58.357 58.357 57.477 0.880 RESID 30 (R): H 7.785 7.785 7.556 0.229 RESID 31 (D): N 112.102 112.102 119.025 -6.923 RESID 31 (D): HA 4.951 4.951 5.149 -0.198 RESID 31 (D): CA 52.436 52.436 51.558 0.878 RESID 31 (D): CB 40.928 40.928 42.899 -1.971 RESID 31 (D): H 8.843 8.843 8.289 0.554 RESID 32 (P): HA 4.506 4.506 4.462 0.044 RESID 32 (P): CA 64.259 64.259 64.817 -0.558 RESID 32 (P): CB 33.084 33.084 32.462 0.622 RESID 33 (V): N 117.641 117.641 120.102 -2.461 RESID 33 (V): HA 3.591 3.591 3.762 -0.171 RESID 33 (V): CA 66.731 66.731 66.476 0.255 RESID 33 (V): CB 31.200 31.200 30.784 0.416 RESID 33 (V): H 7.787 7.787 7.943 -0.156 RESID 34 (V): N 120.765 120.765 120.194 0.571 RESID 34 (V): HA 3.645 3.645 3.980 -0.335 RESID 34 (V): CA 67.229 67.229 65.359 1.870 RESID 34 (V): CB 32.648 32.648 31.080 1.568 RESID 34 (V): H 7.320 7.320 8.200 -0.880 RESID 35 (A): N 121.881 121.881 123.505 -1.624 RESID 35 (A): HA 4.005 4.005 4.069 -0.064 RESID 35 (A): CA 56.220 56.220 55.435 0.785 RESID 35 (A): CB 19.486 19.486 18.211 1.275 RESID 35 (A): H 8.194 8.194 7.908 0.286 RESID 36 (Y): N 118.346 118.346 119.905 -1.559 RESID 36 (Y): HA 3.910 3.910 4.034 -0.124 RESID 36 (Y): CA 62.396 62.396 62.429 -0.033 RESID 36 (Y): CB 38.342 38.342 38.493 -0.152 RESID 36 (Y): H 8.369 8.369 8.382 -0.013 RESID 37 (Y): N 117.043 117.043 118.070 -1.027 RESID 37 (Y): HA 4.177 4.177 4.283 -0.106 RESID 37 (Y): CA 64.321 64.321 62.282 2.039 RESID 37 (Y): CB 37.735 37.735 38.208 -0.473 RESID 37 (Y): H 8.279 8.279 8.004 0.275 RESID 38 (C): N 116.909 116.909 118.480 -1.571 RESID 38 (C): HA 4.485 4.485 4.030 0.455 RESID 38 (C): CA 64.576 64.576 64.567 0.009 RESID 38 (C): CB 28.156 28.156 26.760 1.396 RESID 38 (C): H 8.788 8.788 8.832 -0.044 RESID 39 (R): N 117.357 117.357 119.905 -2.548 RESID 39 (R): HA 3.921 3.921 3.995 -0.074 RESID 39 (R): CA 60.531 60.531 59.583 0.948 RESID 39 (R): CB 30.641 30.641 29.847 0.794 RESID 39 (R): H 7.211 7.211 8.079 -0.868 RESID 40 (L): N 123.460 123.460 121.069 2.391 RESID 40 (L): HA 3.948 3.948 3.839 0.109 RESID 40 (L): CA 58.432 58.432 58.173 0.259 RESID 40 (L): CB 42.217 42.217 41.894 0.323 RESID 40 (L): H 8.486 8.486 7.702 0.784 RESID 41 (Y): N 118.896 118.896 119.853 -0.957 RESID 41 (Y): HA 3.858 3.858 3.901 -0.043 RESID 41 (Y): CA 61.847 61.847 61.660 0.187 RESID 41 (Y): CB 39.234 39.234 38.067 1.167 RESID 41 (Y): H 8.676 8.676 8.097 0.579 RESID 42 (A): N 123.872 123.872 121.771 2.101 RESID 42 (A): HA 3.628 3.628 3.634 -0.006 RESID 42 (A): CA 55.368 55.368 55.041 0.327 RESID 42 (A): CB 18.565 18.565 18.313 0.252 RESID 42 (A): H 8.070 8.070 7.842 0.228 RESID 43 (M): N 118.257 118.257 118.905 -0.648 RESID 43 (M): HA 3.817 3.817 3.764 0.053 RESID 43 (M): CA 59.088 59.088 59.246 -0.158 RESID 43 (M): CB 32.378 32.378 32.525 -0.147 RESID 43 (M): H 8.543 8.543 8.024 0.519 RESID 44 (Q): N 117.033 117.033 115.932 1.101 RESID 44 (Q): HA 3.906 3.906 3.953 -0.047 RESID 44 (Q): CA 59.250 59.250 58.285 0.965 RESID 44 (Q): CB 28.186 28.186 28.062 0.124 RESID 44 (Q): H 8.484 8.484 7.979 0.505 RESID 45 (T): N 116.654 116.654 117.009 -0.355 RESID 45 (T): HA 3.606 3.606 3.884 -0.278 RESID 45 (T): CA 66.719 66.719 66.316 0.404 RESID 45 (T): CB 67.811 67.811 68.041 -0.230 RESID 45 (T): H 8.073 8.073 7.751 0.322 RESID 46 (G): N 110.188 110.188 110.050 0.138 RESID 46 (G): CA 47.011 47.011 47.231 -0.220 RESID 46 (G): H 8.546 8.546 8.646 -0.100 RESID 47 (M): N 118.306 118.306 119.658 -1.352 RESID 47 (M): HA 3.989 3.989 4.193 -0.204 RESID 47 (M): CA 58.344 58.344 58.489 -0.145 RESID 47 (M): CB 32.901 32.901 32.462 0.440 RESID 47 (M): H 8.279 8.279 7.997 0.282 RESID 48 (K): N 117.055 117.055 119.781 -2.726 RESID 48 (K): HA 4.133 4.133 4.090 0.043 RESID 48 (K): CA 58.197 58.197 58.794 -0.597 RESID 48 (K): H 7.105 7.105 7.317 -0.212 RESID 49 (I): N 121.121 121.121 119.048 2.073 RESID 49 (I): HA 3.844 3.844 3.818 0.026 RESID 49 (I): CA 64.961 64.961 64.012 0.949 RESID 49 (I): CB 39.355 39.355 38.556 0.799 RESID 49 (I): H 7.723 7.723 8.112 -0.389 RESID 50 (D): N 116.248 116.248 116.785 -0.537 RESID 50 (D): HA 4.615 4.615 4.975 -0.360 RESID 50 (D): CA 55.584 55.584 53.416 2.168 RESID 50 (D): CB 41.211 41.211 42.974 -1.763 RESID 50 (D): H 8.311 8.311 7.885 0.426 RESID 51 (S): N 116.148 116.148 112.899 3.249 RESID 51 (S): HA 4.694 4.694 4.591 0.103 RESID 51 (S): CA 56.735 56.735 58.256 -1.521 RESID 51 (S): CB 64.438 64.438 64.677 -0.239 RESID 51 (S): H 8.533 8.533 8.710 -0.177 RESID 52 (K): N 122.414 122.414 118.767 3.647 RESID 52 (K): HA 4.563 4.563 4.374 0.189 RESID 52 (K): CA 57.200 57.200 56.967 0.233 RESID 52 (K): CB 35.575 35.575 33.487 2.088 RESID 52 (K): H 9.064 9.064 7.898 1.166 RESID 53 (T): N 122.347 122.347 113.930 8.417 RESID 53 (T): HA 4.403 4.403 4.123 0.280 RESID 53 (T): CA 61.945 61.945 62.115 -0.170 RESID 53 (T): CB 68.434 68.434 68.178 0.256 RESID 53 (T): H 9.516 9.516 8.101 1.415 RESID 54 (P): HA 4.178 4.178 4.368 -0.190 RESID 54 (P): CA 67.090 67.090 65.434 1.656 RESID 54 (P): CB 31.950 31.950 31.798 0.152 RESID 55 (E): N 116.800 116.800 118.236 -1.436 RESID 55 (E): HA 4.153 4.153 4.164 -0.011 RESID 55 (E): CA 60.231 60.231 59.515 0.716 RESID 55 (E): CB 29.050 29.050 29.174 -0.124 RESID 55 (E): H 9.503 9.503 9.123 0.380 RESID 56 (C): N 119.390 119.390 118.791 0.599 RESID 56 (C): HA 3.884 3.884 4.373 -0.489 RESID 56 (C): CA 63.432 63.432 61.817 1.615 RESID 56 (C): CB 27.203 27.203 27.907 -0.704 RESID 56 (C): H 7.250 7.250 8.074 -0.824 RESID 57 (R): N 120.006 120.006 120.628 -0.622 RESID 57 (R): HA 4.005 4.005 3.891 0.114 RESID 57 (R): CA 60.296 60.296 59.419 0.877 RESID 57 (R): CB 29.909 29.909 29.071 0.838 RESID 57 (R): H 8.360 8.360 8.098 0.262 RESID 58 (K): N 119.411 119.411 118.952 0.459 RESID 58 (K): HA 4.184 4.184 4.040 0.144 RESID 58 (K): CA 59.371 59.371 59.490 -0.119 RESID 58 (K): H 8.514 8.514 7.723 0.791 RESID 59 (F): N 120.238 120.238 121.250 -1.012 RESID 59 (F): HA 3.867 3.867 4.207 -0.340 RESID 59 (F): CA 63.358 63.358 60.919 2.439 RESID 59 (F): CB 39.924 39.924 38.830 1.094 RESID 59 (F): H 7.830 7.830 7.966 -0.136 RESID 60 (L): N 117.422 117.422 119.554 -2.132 RESID 60 (L): HA 4.110 4.110 3.556 0.554 RESID 60 (L): CA 58.092 58.092 58.214 -0.122 RESID 60 (L): CB 41.629 41.629 41.168 0.461 RESID 60 (L): H 8.803 8.803 8.610 0.193 RESID 61 (S): N 114.937 114.937 114.791 0.146 RESID 61 (S): HA 4.312 4.312 3.959 0.353 RESID 61 (S): CA 62.010 62.010 62.170 -0.160 RESID 61 (S): CB 62.924 62.924 62.888 0.036 RESID 61 (S): H 8.247 8.247 8.212 0.035 RESID 62 (K): N 120.425 120.425 121.465 -1.040 RESID 62 (K): HA 4.286 4.286 4.011 0.275 RESID 62 (K): CA 57.325 57.325 58.573 -1.248 RESID 62 (K): CB 31.077 31.077 32.155 -1.078 RESID 62 (K): H 7.662 7.662 7.583 0.079 RESID 63 (L): N 123.769 123.769 122.277 1.492 RESID 63 (L): HA 4.058 4.058 3.851 0.207 RESID 63 (L): CA 58.024 58.024 57.455 0.569 RESID 63 (L): CB 41.483 41.483 41.275 0.208 RESID 63 (L): H 8.345 8.345 7.905 0.440 RESID 64 (M): N 121.079 121.079 118.986 2.093 RESID 64 (M): HA 4.262 4.262 3.960 0.302 RESID 64 (M): CA 58.948 58.948 59.126 -0.178 RESID 64 (M): CB 31.917 31.917 32.111 -0.194 RESID 64 (M): H 8.722 8.722 8.545 0.177 RESID 65 (D): N 119.362 119.362 120.065 -0.703 RESID 65 (D): HA 4.506 4.506 4.277 0.229 RESID 65 (D): CA 57.689 57.689 58.019 -0.330 RESID 65 (D): CB 40.221 40.221 40.358 -0.137 RESID 65 (D): H 7.984 7.984 7.992 -0.008 RESID 66 (Q): N 120.230 120.230 119.520 0.710 RESID 66 (Q): HA 4.207 4.207 4.010 0.197 RESID 66 (Q): CA 60.143 60.143 58.866 1.277 RESID 66 (Q): CB 28.524 28.524 28.780 -0.256 RESID 66 (Q): H 7.838 7.838 7.763 0.075 RESID 67 (L): N 120.442 120.442 120.570 -0.128 RESID 67 (L): HA 4.012 4.012 3.697 0.315 RESID 67 (L): CA 59.069 59.069 58.185 0.884 RESID 67 (L): CB 42.386 42.386 41.639 0.747 RESID 67 (L): H 8.453 8.453 7.705 0.748 RESID 68 (E): N 118.525 118.525 118.561 -0.036 RESID 68 (E): HA 4.134 4.134 3.953 0.181 RESID 68 (E): CA 59.336 59.336 59.515 -0.179 RESID 68 (E): CB 29.597 29.597 29.499 0.098 RESID 68 (E): H 8.679 8.679 8.112 0.567 RESID 69 (A): N 122.693 122.693 123.369 -0.676 RESID 69 (A): HA 4.258 4.258 4.124 0.134 RESID 69 (A): CA 55.177 55.177 55.152 0.025 RESID 69 (A): CB 18.333 18.333 18.334 -0.001 RESID 69 (A): H 8.013 8.013 8.463 -0.450 RESID 70 (L): N 120.569 120.569 119.771 0.798 RESID 70 (L): HA 4.146 4.146 4.057 0.089 RESID 70 (L): CA 58.103 58.103 57.761 0.342 RESID 70 (L): CB 42.883 42.883 41.031 1.852 RESID 70 (L): H 8.646 8.646 8.666 -0.020 RESID 71 (K): N 119.846 119.846 119.653 0.193 RESID 71 (K): HA 3.571 3.571 3.900 -0.329 RESID 71 (K): CA 60.476 60.476 59.259 1.217 RESID 71 (K): CB 32.353 32.353 32.072 0.281 RESID 71 (K): H 8.729 8.729 7.962 0.767 RESID 72 (K): N 117.690 117.690 119.545 -1.855 RESID 72 (K): HA 4.126 4.126 3.999 0.127 RESID 72 (K): CA 59.154 59.154 59.109 0.045 RESID 72 (K): CB 32.415 32.415 32.170 0.245 RESID 72 (K): H 7.767 7.767 7.713 0.054 RESID 73 (Q): N 119.383 119.383 117.357 2.026 RESID 73 (Q): HA 4.147 4.147 4.074 0.073 RESID 73 (Q): CA 58.372 58.372 58.284 0.088 RESID 73 (Q): CB 29.262 29.262 29.041 0.221 RESID 73 (Q): H 7.946 7.946 7.802 0.144 RESID 74 (L): N 118.505 118.505 117.428 1.077 RESID 74 (L): HA 4.395 4.395 3.969 0.426 RESID 74 (L): CA 55.288 55.288 56.165 -0.877 RESID 74 (L): CB 42.513 42.513 42.155 0.358 RESID 74 (L): H 8.173 8.173 7.865 0.308 RESID 75 (G): N 106.607 106.607 107.819 -1.212 RESID 75 (G): CA 47.340 47.340 46.231 1.109 RESID 75 (G): H 7.533 7.533 8.426 -0.893 RESID 76 (D): N 121.814 121.814 123.220 -1.406 RESID 76 (D): HA 4.655 4.655 4.787 -0.132 RESID 76 (D): CA 53.570 53.570 53.679 -0.109 RESID 76 (D): CB 39.889 39.889 41.630 -1.741 RESID 76 (D): H 8.452 8.452 8.068 0.384 RESID 77 (N): N 121.467 121.467 120.326 1.141 RESID 77 (N): HA 4.637 4.637 4.663 -0.026 RESID 77 (N): CA 53.717 53.717 52.227 1.490 RESID 77 (N): CB 40.020 40.020 39.136 0.884 RESID 77 (N): H 7.848 7.848 8.135 -0.287 RESID 78 (E): N 129.554 129.554 128.310 1.244 RESID 78 (E): HA 4.352 4.352 3.879 0.473 RESID 78 (E): CA 59.186 59.186 59.955 -0.768 RESID 78 (E): CB 29.977 29.977 29.830 0.147 RESID 78 (E): H 9.385 9.385 9.066 0.319 RESID 79 (A): N 116.820 116.820 120.821 -4.001 RESID 79 (A): HA 4.206 4.206 4.088 0.118 RESID 79 (A): CA 53.511 53.511 55.158 -1.647 RESID 79 (A): CB 19.520 19.520 18.742 0.778 RESID 79 (A): H 8.389 8.389 8.604 -0.215 RESID 80 (I): N 116.487 116.487 115.777 0.710 RESID 80 (I): HA 4.129 4.129 3.889 0.240 RESID 80 (I): CA 60.006 60.006 62.500 -2.494 RESID 80 (I): CB 36.781 36.781 37.458 -0.677 RESID 80 (I): H 7.951 7.951 7.761 0.190 RESID 81 (T): N 110.780 110.780 112.652 -1.872 RESID 81 (T): HA 4.208 4.208 3.988 0.220 RESID 81 (T): CA 63.835 63.835 64.707 -0.872 RESID 81 (T): CB 69.113 69.113 69.147 -0.034 RESID 81 (T): H 7.955 7.955 8.132 -0.177 RESID 82 (Q): N 120.791 120.791 122.297 -1.506 RESID 82 (Q): HA 4.874 4.874 4.605 0.269 RESID 82 (Q): CA 54.361 54.361 54.407 -0.046 RESID 82 (Q): CB 29.383 29.383 29.422 -0.039 RESID 82 (Q): H 8.159 8.159 7.682 0.477 RESID 83 (E): N 127.358 127.358 127.206 0.152 RESID 83 (E): HA 4.176 4.176 4.132 0.044 RESID 83 (E): CA 61.030 61.030 59.643 1.387 RESID 83 (E): CB 29.651 29.651 29.542 0.109 RESID 83 (E): H 9.282 9.282 9.043 0.239 RESID 84 (I): N 115.972 115.972 119.714 -3.742 RESID 84 (I): HA 3.920 3.920 3.728 0.192 RESID 84 (I): CA 64.273 64.273 64.256 0.017 RESID 84 (I): CB 38.074 38.074 36.493 1.581 RESID 84 (I): H 8.577 8.577 8.204 0.373 RESID 85 (V): N 123.717 123.717 119.310 4.407 RESID 85 (V): HA 3.845 3.845 3.793 0.052 RESID 85 (V): CA 65.540 65.540 65.830 -0.290 RESID 85 (V): CB 31.414 31.414 31.568 -0.154 RESID 85 (V): H 7.145 7.145 7.599 -0.454 RESID 86 (G): N 110.749 110.749 108.227 2.522 RESID 86 (G): CA 49.517 49.517 47.543 1.974 RESID 86 (G): H 8.315 8.315 7.925 0.390 RESID 87 (C): N 121.499 121.499 120.688 0.811 RESID 87 (C): HA 2.875 2.875 3.787 -0.912 RESID 87 (C): CA 62.096 62.096 62.933 -0.837 RESID 87 (C): CB 26.140 26.140 26.888 -0.748 RESID 87 (C): H 8.177 8.177 8.749 -0.572 RESID 88 (A): N 119.962 119.962 121.666 -1.704 RESID 88 (A): HA 4.214 4.214 3.920 0.294 RESID 88 (A): CA 55.189 55.189 55.200 -0.011 RESID 88 (A): CB 18.014 18.014 17.887 0.127 RESID 88 (A): H 7.286 7.286 7.822 -0.536 RESID 89 (H): N 117.921 117.921 119.349 -1.428 RESID 89 (H): HA 4.287 4.287 4.287 0.000 RESID 89 (H): CA 59.641 59.641 60.082 -0.441 RESID 89 (H): CB 30.410 30.410 30.099 0.310 RESID 89 (H): H 8.325 8.325 8.303 0.022 RESID 90 (L): N 121.412 121.412 119.406 2.006 RESID 90 (L): HA 4.064 4.064 4.084 -0.020 RESID 90 (L): CA 57.801 57.801 58.083 -0.282 RESID 90 (L): CB 41.316 41.316 41.148 0.168 RESID 90 (L): H 8.341 8.341 7.944 0.397 RESID 91 (E): N 119.299 119.299 119.341 -0.042 RESID 91 (E): HA 4.016 4.016 3.972 0.044 RESID 91 (E): CA 60.265 60.265 59.798 0.467 RESID 91 (E): CB 29.908 29.908 29.137 0.771 RESID 91 (E): H 9.299 9.299 8.215 1.084 RESID 92 (N): N 116.910 116.910 119.043 -2.133 RESID 92 (N): HA 4.520 4.520 4.406 0.114 RESID 92 (N): CA 56.620 56.620 56.533 0.087 RESID 92 (N): CB 38.886 38.886 38.689 0.197 RESID 92 (N): H 8.361 8.361 8.317 0.044 RESID 93 (Y): N 121.457 121.457 121.056 0.401 RESID 93 (Y): HA 4.371 4.371 4.067 0.304 RESID 93 (Y): CA 61.016 61.016 60.874 0.142 RESID 93 (Y): CB 39.268 39.268 38.053 1.216 RESID 93 (Y): H 7.995 7.995 8.008 -0.013 RESID 94 (A): N 120.152 120.152 122.061 -1.909 RESID 94 (A): HA 3.917 3.917 4.079 -0.162 RESID 94 (A): CA 55.296 55.296 55.005 0.291 RESID 94 (A): CB 18.309 18.309 18.268 0.041 RESID 94 (A): H 8.983 8.983 8.122 0.861 RESID 95 (L): N 117.598 117.598 119.894 -2.296 RESID 95 (L): HA 4.232 4.232 4.091 0.141 RESID 95 (L): CA 57.992 57.992 58.485 -0.493 RESID 95 (L): CB 41.461 41.461 41.986 -0.526 RESID 95 (L): H 8.309 8.309 8.317 -0.008 RESID 96 (K): N 119.790 119.790 120.525 -0.735 RESID 96 (K): HA 4.057 4.057 4.022 0.035 RESID 96 (K): CA 59.978 59.978 58.911 1.067 RESID 96 (K): CB 31.920 31.920 32.037 -0.117 RESID 96 (K): H 8.083 8.083 8.339 -0.256 RESID 97 (M): N 119.736 119.736 117.899 1.837 RESID 97 (M): HA 4.041 4.041 4.416 -0.375 RESID 97 (M): CA 59.181 59.181 58.925 0.257 RESID 97 (M): CB 33.036 33.036 32.950 0.086 RESID 97 (M): H 7.736 7.736 8.118 -0.382 RESID 98 (F): N 119.251 119.251 122.155 -2.904 RESID 98 (F): HA 3.811 3.811 4.222 -0.411 RESID 98 (F): CA 62.271 62.271 61.589 0.682 RESID 98 (F): CB 40.160 40.160 39.418 0.742 RESID 98 (F): H 8.706 8.706 9.017 -0.311 RESID 99 (L): N 118.464 118.464 118.647 -0.183 RESID 99 (L): HA 4.064 4.064 3.762 0.302 RESID 99 (L): CA 57.564 57.564 58.122 -0.558 RESID 99 (L): CB 41.710 41.710 40.614 1.096 RESID 99 (L): H 9.323 9.323 8.551 0.772 RESID 100 (Y): N 120.199 120.199 120.599 -0.400 RESID 100 (Y): HA 4.366 4.366 3.880 0.486 RESID 100 (Y): CA 60.965 60.965 61.998 -1.033 RESID 100 (Y): CB 37.390 37.390 37.751 -0.361 RESID 100 (Y): H 7.939 7.939 7.907 0.032 RESID 101 (A): N 122.884 122.884 120.494 2.390 RESID 101 (A): HA 3.025 3.025 3.400 -0.375 RESID 101 (A): CA 55.262 55.262 54.215 1.047 RESID 101 (A): CB 15.604 15.604 17.461 -1.857 RESID 101 (A): H 7.133 7.133 7.521 -0.388 RESID 102 (D): N 117.546 117.546 118.584 -1.038 RESID 102 (D): HA 4.427 4.427 4.246 0.181 RESID 102 (D): CA 57.221 57.221 57.184 0.038 RESID 102 (D): CB 43.840 43.840 40.727 3.113 RESID 102 (D): H 8.590 8.590 7.878 0.712 RESID 103 (N): N 116.831 116.831 117.997 -1.166 RESID 103 (N): HA 4.432 4.432 4.336 0.096 RESID 103 (N): CA 55.855 55.855 55.973 -0.118 RESID 103 (N): CB 37.953 37.953 38.497 -0.544 RESID 103 (N): H 8.722 8.722 8.386 0.336 RESID 104 (E): N 120.391 120.391 119.386 1.005 RESID 104 (E): HA 3.787 3.787 3.826 -0.039 RESID 104 (E): CA 59.340 59.340 59.016 0.324 RESID 104 (E): CB 28.841 28.841 29.226 -0.385 RESID 104 (E): H 7.825 7.825 7.524 0.301 RESID 105 (D): N 119.820 119.820 120.346 -0.526 RESID 105 (D): HA 3.975 3.975 4.105 -0.130 RESID 105 (D): CA 58.262 58.262 56.927 1.335 RESID 105 (D): CB 44.029 44.029 40.818 3.211 RESID 105 (D): H 8.359 8.359 8.011 0.348 RESID 106 (R): N 115.698 115.698 119.318 -3.620 RESID 106 (R): HA 3.909 3.909 4.104 -0.195 RESID 106 (R): CA 59.888 59.888 58.354 1.534 RESID 106 (R): H 8.700 8.700 7.795 0.905 RESID 107 (A): N 120.089 120.089 120.161 -0.072 RESID 107 (A): HA 4.379 4.379 4.150 0.229 RESID 107 (A): CA 51.704 51.704 52.537 -0.833 RESID 107 (A): CB 19.049 19.049 18.754 0.295 RESID 107 (A): H 7.473 7.473 7.625 -0.152 RESID 108 (G): N 109.182 109.182 105.029 4.153 RESID 108 (G): CA 45.983 45.983 44.679 1.304 RESID 108 (G): H 8.092 8.092 7.333 0.759 RESID 109 (R): N 121.494 121.494 120.718 0.776 RESID 109 (R): HA 4.215 4.215 4.472 -0.257 RESID 109 (R): CA 55.649 55.649 54.303 1.346 RESID 109 (R): H 7.798 7.798 8.051 -0.253 RESID 110 (F): N 119.600 119.600 123.112 -3.512 RESID 110 (F): HA 5.102 5.102 4.620 0.482 RESID 110 (F): CA 55.322 55.322 57.687 -2.365 RESID 110 (F): CB 40.163 40.163 40.647 -0.484 RESID 110 (F): H 7.636 7.636 8.282 -0.646 RESID 111 (H): N 117.261 117.261 121.407 -4.146 RESID 111 (H): HA 4.850 4.850 4.725 0.125 RESID 111 (H): CA 54.588 54.588 55.925 -1.337 RESID 111 (H): CB 32.221 32.221 33.580 -1.359 RESID 111 (H): H 7.089 7.089 8.174 -1.085 RESID 113 (N): HA 4.759 4.759 4.548 0.211 RESID 113 (N): CA 56.625 56.625 55.829 0.796 RESID 113 (N): CB 36.920 36.920 38.410 -1.490 RESID 114 (M): N 120.286 120.286 118.979 1.307 RESID 114 (M): HA 4.556 4.556 4.004 0.552 RESID 114 (M): CA 57.832 57.832 59.363 -1.531 RESID 114 (M): H 8.521 8.521 8.275 0.246 RESID 115 (I): N 125.816 125.816 120.802 5.014 RESID 115 (I): HA 3.791 3.791 3.849 -0.058 RESID 115 (I): CA 67.341 67.341 65.862 1.479 RESID 115 (I): CB 39.069 39.069 37.496 1.573 RESID 115 (I): H 7.778 7.778 7.712 0.066 RESID 116 (K): N 117.474 117.474 119.831 -2.357 RESID 116 (K): HA 3.734 3.734 3.999 -0.265 RESID 116 (K): CA 60.400 60.400 59.841 0.559 RESID 116 (K): CB 31.856 31.856 32.370 -0.514 RESID 116 (K): H 8.663 8.663 7.955 0.708 RESID 117 (S): N 115.669 115.669 116.422 -0.753 RESID 117 (S): H 7.715 7.715 8.196 -0.481 RESID 118 (F): N 121.886 121.886 121.923 -0.037 RESID 118 (F): HA 4.514 4.514 4.428 0.086 RESID 118 (F): CA 62.879 62.879 61.573 1.306 RESID 118 (F): CB 39.266 39.266 38.422 0.844 RESID 118 (F): H 8.230 8.230 7.772 0.458 RESID 119 (Y): N 118.504 118.504 120.909 -2.405 RESID 119 (Y): HA 3.946 3.946 4.113 -0.167 RESID 119 (Y): CA 62.191 62.191 62.737 -0.546 RESID 119 (Y): CB 39.192 39.192 38.575 0.617 RESID 119 (Y): H 8.610 8.610 8.245 0.365 RESID 120 (T): N 118.790 118.790 115.936 2.854 RESID 120 (T): HA 3.829 3.829 3.855 -0.026 RESID 120 (T): CA 67.019 67.019 66.924 0.095 RESID 120 (T): CB 68.307 68.307 68.668 -0.361 RESID 120 (T): H 9.603 9.603 8.301 1.302 RESID 121 (A): N 124.820 124.820 124.367 0.453 RESID 121 (A): HA 4.146 4.146 4.110 0.036 RESID 121 (A): CA 56.706 56.706 54.969 1.737 RESID 121 (A): CB 17.446 17.446 18.404 -0.958 RESID 121 (A): H 8.765 8.765 7.982 0.783 RESID 122 (S): N 112.303 112.303 114.719 -2.416 RESID 122 (S): HA 4.042 4.042 4.067 -0.025 RESID 122 (S): CA 62.995 62.995 61.449 1.546 RESID 122 (S): CB 62.844 62.844 63.016 -0.172 RESID 122 (S): H 7.889 7.889 7.958 -0.069 RESID 123 (L): N 122.323 122.323 123.198 -0.875 RESID 123 (L): HA 4.273 4.273 4.027 0.246 RESID 123 (L): CA 57.150 57.150 57.491 -0.341 RESID 123 (L): CB 41.471 41.471 41.585 -0.114 RESID 123 (L): H 7.263 7.263 7.460 -0.197 RESID 124 (L): N 117.951 117.951 119.663 -1.712 RESID 124 (L): HA 4.060 4.060 3.922 0.138 RESID 124 (L): CA 57.401 57.401 58.083 -0.681 RESID 124 (L): CB 42.545 42.545 41.784 0.761 RESID 124 (L): H 8.538 8.538 7.949 0.589 RESID 125 (I): N 119.017 119.017 119.552 -0.535 RESID 125 (I): HA 3.801 3.801 3.513 0.288 RESID 125 (I): CA 65.698 65.698 65.531 0.167 RESID 125 (I): CB 37.270 37.270 37.480 -0.210 RESID 125 (I): H 8.046 8.046 7.686 0.360 RESID 126 (D): N 118.234 118.234 120.302 -2.068 RESID 126 (D): HA 4.251 4.251 4.343 -0.092 RESID 126 (D): CA 58.091 58.091 57.099 0.992 RESID 126 (D): CB 39.578 39.578 40.470 -0.892 RESID 126 (D): H 7.587 7.587 7.635 -0.048 RESID 127 (V): N 120.428 120.428 117.879 2.549 RESID 127 (V): HA 3.079 3.079 3.627 -0.548 RESID 127 (V): CA 65.777 65.777 65.785 -0.008 RESID 127 (V): CB 30.642 30.642 31.800 -1.158 RESID 127 (V): H 7.492 7.492 7.362 0.130 RESID 128 (I): N 119.350 119.350 117.845 1.505 RESID 128 (I): HA 3.975 3.975 4.029 -0.054 RESID 128 (I): CA 64.531 64.531 64.317 0.214 RESID 128 (I): CB 38.151 38.151 38.115 0.036 RESID 128 (I): H 7.749 7.749 7.251 0.498 RESID 129 (T): N 113.979 113.979 115.594 -1.615 RESID 129 (T): HA 4.818 4.818 3.971 0.847 RESID 129 (T): CA 65.023 65.023 66.288 -1.265 RESID 129 (T): CB 70.083 70.083 68.515 1.568 RESID 129 (T): H 7.994 7.994 8.117 -0.123 RESID 130 (V): N 119.435 119.435 118.630 0.805 RESID 130 (V): HA 4.139 4.139 3.731 0.408 RESID 130 (V): CA 64.513 64.513 65.123 -0.610 RESID 130 (V): CB 31.649 31.649 31.077 0.572 RESID 130 (V): H 8.536 8.536 7.672 0.864 RESID 131 (F): N 117.565 117.565 120.238 -2.673 RESID 131 (F): HA 4.675 4.675 4.516 0.159 RESID 131 (F): CA 58.131 58.131 60.291 -2.160 RESID 131 (F): CB 39.403 39.403 39.407 -0.004 RESID 131 (F): H 7.821 7.821 8.333 -0.512 RESID 132 (G): N 107.218 107.218 105.885 1.333 RESID 132 (G): CA 44.233 44.233 44.822 -0.589 RESID 132 (G): H 7.576 7.576 8.029 -0.453 RESID 133 (E): N 119.474 119.474 120.196 -0.722 RESID 133 (E): HA 4.199 4.199 4.555 -0.356 RESID 133 (E): CA 56.813 56.813 55.180 1.633 RESID 133 (E): CB 30.297 30.297 30.047 0.251 RESID 133 (E): H 8.361 8.361 8.462 -0.101 RESID 134 (L): N 122.290 122.290 123.739 -1.449 RESID 134 (L): HA 4.444 4.444 4.373 0.071 RESID 134 (L): CA 54.495 54.495 54.620 -0.125 RESID 134 (L): CB 43.785 43.785 40.247 3.538 RESID 134 (L): H 8.526 8.526 8.015 0.511 RESID 135 (T): N 112.393 112.393 115.099 -2.706 RESID 135 (T): HA 4.347 4.347 4.432 -0.085 RESID 135 (T): CA 60.862 60.862 61.239 -0.377 RESID 135 (T): CB 70.829 70.829 71.372 -0.543 RESID 135 (T): H 8.346 8.346 7.884 0.462 RESID 136 (D): N 121.170 121.170 124.598 -3.428 RESID 136 (D): HA 4.295 4.295 4.138 0.157 RESID 136 (D): CA 57.765 57.765 58.189 -0.424 RESID 136 (D): CB 40.635 40.635 40.221 0.414 RESID 136 (D): H 8.885 8.885 8.909 -0.024 RESID 137 (E): N 118.293 118.293 118.227 0.066 RESID 137 (E): HA 3.700 3.700 3.779 -0.079 RESID 137 (E): CA 59.591 59.591 59.345 0.246 RESID 137 (E): CB 29.498 29.498 29.007 0.491 RESID 137 (E): H 8.387 8.387 8.622 -0.235 RESID 138 (N): N 117.938 117.938 118.406 -0.468 RESID 138 (N): HA 4.401 4.401 4.476 -0.075 RESID 138 (N): CA 56.040 56.040 55.994 0.046 RESID 138 (N): CB 38.843 38.843 38.125 0.718 RESID 138 (N): H 7.610 7.610 7.652 -0.042 RESID 139 (V): N 121.432 121.432 121.230 0.202 RESID 139 (V): HA 3.475 3.475 3.444 0.031 RESID 139 (V): CA 67.405 67.405 66.893 0.512 RESID 139 (V): CB 31.989 31.989 31.371 0.618 RESID 139 (V): H 8.306 8.306 7.896 0.410 RESID 140 (K): N 120.257 120.257 119.908 0.349 RESID 140 (K): HA 4.114 4.114 3.607 0.507 RESID 140 (K): CA 59.645 59.645 59.685 -0.040 RESID 140 (K): CB 32.378 32.378 32.179 0.199 RESID 140 (K): H 8.025 8.025 8.218 -0.193 RESID 141 (H): N 118.489 118.489 117.601 0.888 RESID 141 (H): HA 3.960 3.960 4.380 -0.420 RESID 141 (H): CA 57.357 57.357 58.949 -1.592 RESID 141 (H): CB 28.293 28.293 29.750 -1.457 RESID 141 (H): H 8.499 8.499 7.864 0.635 RESID 142 (R): N 119.907 119.907 120.243 -0.336 RESID 142 (R): HA 3.787 3.787 3.844 -0.057 RESID 142 (R): CA 60.931 60.931 60.067 0.864 RESID 142 (R): H 8.600 8.600 8.586 0.014 RESID 143 (K): N 118.992 118.992 118.528 0.464 RESID 143 (K): HA 4.120 4.120 3.962 0.158 RESID 143 (K): CA 60.124 60.124 59.651 0.473 RESID 143 (K): CB 32.992 32.992 32.105 0.887 RESID 143 (K): H 8.052 8.052 7.811 0.241 RESID 144 (Y): N 119.935 119.935 119.120 0.815 RESID 144 (Y): HA 4.372 4.372 4.478 -0.106 RESID 144 (Y): CA 62.918 62.918 59.732 3.186 RESID 144 (Y): CB 40.011 40.011 37.652 2.359 RESID 144 (Y): H 8.228 8.228 7.524 0.704 RESID 145 (A): N 119.446 119.446 122.379 -2.933 RESID 145 (A): HA 4.005 4.005 3.937 0.068 RESID 145 (A): CA 55.301 55.301 55.670 -0.369 RESID 145 (A): CB 18.967 18.967 18.447 0.520 RESID 145 (A): H 9.025 9.025 8.912 0.113 RESID 146 (R): N 116.463 116.463 118.053 -1.590 RESID 146 (R): HA 3.940 3.940 4.066 -0.126 RESID 146 (R): CA 60.209 60.209 59.885 0.324 RESID 146 (R): H 8.275 8.275 7.886 0.389 RESID 147 (W): N 118.073 118.073 122.463 -4.390 RESID 147 (W): HA 4.303 4.303 4.502 -0.199 RESID 147 (W): CA 60.292 60.292 60.108 0.184 RESID 147 (W): CB 27.199 27.199 29.182 -1.983 RESID 147 (W): H 8.063 8.063 8.270 -0.207 RESID 148 (K): N 115.909 115.909 117.807 -1.898 RESID 148 (K): HA 2.796 2.796 3.262 -0.466 RESID 148 (K): CA 57.680 57.680 59.043 -1.363 RESID 148 (K): CB 31.530 31.530 31.180 0.350 RESID 148 (K): H 8.656 8.656 8.485 0.171 RESID 149 (A): N 116.937 116.937 121.513 -4.576 RESID 149 (A): HA 3.983 3.983 4.214 -0.231 RESID 149 (A): CA 56.341 56.341 55.492 0.849 RESID 149 (A): CB 18.005 18.005 18.328 -0.323 RESID 149 (A): H 8.249 8.249 7.967 0.282 RESID 150 (T): N 132.715 132.715 114.204 18.511 RESID 150 (T): HA 4.049 4.049 4.150 -0.101 RESID 150 (T): CA 64.171 64.171 66.185 -2.014 RESID 150 (T): CB 69.087 69.087 69.284 -0.197 RESID 150 (T): H 6.857 6.857 7.936 -1.079 RESID 151 (Y): N 125.564 125.564 124.149 1.415 RESID 151 (Y): HA 4.454 4.454 4.081 0.373 RESID 151 (Y): CA 60.267 60.267 62.121 -1.854 RESID 151 (Y): CB 39.284 39.284 37.987 1.297 RESID 151 (Y): H 9.172 9.172 8.415 0.757 RESID 152 (I): N 119.499 119.499 118.013 1.486 RESID 152 (I): HA 2.827 2.827 3.318 -0.491 RESID 152 (I): CA 65.997 65.997 65.496 0.501 RESID 152 (I): CB 38.320 38.320 37.718 0.603 RESID 152 (I): H 8.915 8.915 7.925 0.990 RESID 153 (H): N 116.427 116.427 119.652 -3.225 RESID 153 (H): HA 4.148 4.148 4.089 0.059 RESID 153 (H): CA 60.549 60.549 60.330 0.219 RESID 153 (H): CB 31.190 31.190 29.622 1.567 RESID 153 (H): H 7.353 7.353 7.886 -0.533 RESID 154 (N): N 116.766 116.766 117.075 -0.309 RESID 154 (N): HA 4.235 4.235 4.285 -0.050 RESID 154 (N): CA 56.720 56.720 56.198 0.522 RESID 154 (N): CB 38.453 38.453 37.977 0.476 RESID 154 (N): H 8.394 8.394 8.356 0.038 RESID 155 (C): N 118.022 118.022 119.225 -1.203 RESID 155 (C): HA 4.012 4.012 3.974 0.038 RESID 155 (C): CA 64.466 64.466 62.730 1.736 RESID 155 (C): CB 26.407 26.407 26.751 -0.344 RESID 155 (C): H 8.068 8.068 7.620 0.448 RESID 156 (L): N 118.447 118.447 120.666 -2.219 RESID 156 (L): HA 4.057 4.057 4.085 -0.028 RESID 156 (L): CA 58.199 58.199 57.975 0.224 RESID 156 (L): CB 40.317 40.317 41.567 -1.250 RESID 156 (L): H 8.205 8.205 8.039 0.166 RESID 157 (K): N 120.224 120.224 118.587 1.637 RESID 157 (K): HA 4.003 4.003 3.857 0.146 RESID 157 (K): CA 59.039 59.039 59.025 0.014 RESID 157 (K): CB 32.127 32.127 32.058 0.069 RESID 157 (K): H 7.997 7.997 7.533 0.464 RESID 158 (N): N 115.229 115.229 115.962 -0.733 RESID 158 (N): HA 4.850 4.850 4.671 0.179 RESID 158 (N): CA 53.186 53.186 53.382 -0.196 RESID 158 (N): CB 39.793 39.793 39.118 0.675 RESID 158 (N): H 7.493 7.493 7.894 -0.401 RESID 159 (G): N 108.932 108.932 107.250 1.682 RESID 159 (G): CA 46.628 46.628 45.121 1.506 RESID 159 (G): H 7.840 7.840 7.286 0.554 RESID 160 (E): N 119.993 119.993 120.423 -0.430 RESID 160 (E): HA 4.546 4.546 4.304 0.242 RESID 160 (E): CA 54.309 54.309 56.015 -1.706 RESID 160 (E): CB 32.188 32.188 30.847 1.341 RESID 160 (E): H 8.294 8.294 8.041 0.253 RESID 161 (T): N 121.060 121.060 120.152 0.908 RESID 161 (T): HA 4.454 4.454 4.302 0.152 RESID 161 (T): CA 60.267 60.267 60.338 -0.071 RESID 161 (T): CB 69.918 69.918 68.844 1.074 RESID 161 (T): H 8.845 8.845 8.179 0.666 N HA C CA CB H RESID 3 (A): -0.659 -0.162 ----- 0.616 -0.549 0.127 RESID 4 (L): 0.954 -0.118 ----- 0.288 -1.886 -0.044 RESID 5 (A): 3.843 0.191 ----- -0.518 -0.182 0.489 RESID 6 (P): ----- -0.013 ----- -0.228 -0.225 ----- RESID 7 (L): -0.044 -0.221 ----- 0.415 -1.163 0.160 RESID 9 (P): ----- 0.043 ----- -0.875 -0.178 ----- RESID 10 (L): 1.662 -0.514 ----- 1.596 0.627 0.279 RESID 11 (P): ----- -0.094 ----- -0.569 0.671 ----- RESID 12 (A): 3.475 0.093 ----- 0.988 -0.525 0.159 RESID 13 (Q): -1.811 0.381 ----- 0.728 0.425 1.390 RESID 14 (F): 3.711 0.138 ----- -3.677 -0.876 0.806 RESID 15 (K): 1.123 -0.130 ----- 1.109 0.314 -0.432 RESID 16 (S): -3.289 0.450 ----- 0.595 -0.021 0.528 RESID 17 (I): -4.205 1.274 ----- -1.440 0.836 -0.145 RESID 18 (Q): 1.202 0.028 ----- 0.033 1.038 -0.129 RESID 19 (H): 1.340 0.403 ----- 0.336 0.009 1.537 RESID 20 (H): 4.802 -0.187 ----- 2.039 0.846 0.467 RESID 21 (L): -1.666 0.183 ----- -0.471 -0.061 -0.017 RESID 22 (R): 2.570 0.387 ----- -0.286 -0.739 -0.304 RESID 23 (T): 1.013 0.681 ----- 0.479 -0.101 0.638 RESID 24 (A): 1.722 0.095 ----- 1.186 1.099 0.087 RESID 25 (Q): -0.761 0.503 ----- -0.365 0.455 -0.604 RESID 26 (E): -1.431 0.102 ----- -0.535 0.783 0.796 RESID 27 (H): -3.610 0.076 ----- 1.993 0.045 -0.589 RESID 28 (D): 4.087 -0.039 ----- 2.426 0.105 -0.777 RESID 29 (K): -3.909 0.360 ----- -1.758 -0.170 0.642 RESID 30 (R): -0.689 -0.046 ----- 0.880 ----- 0.229 RESID 31 (D): -6.923 -0.198 ----- 0.878 -1.971 0.554 RESID 32 (P): ----- 0.044 ----- -0.558 0.622 ----- RESID 33 (V): -2.461 -0.171 ----- 0.255 0.416 -0.156 RESID 34 (V): 0.571 -0.335 ----- 1.870 1.568 -0.880 RESID 35 (A): -1.624 -0.064 ----- 0.785 1.275 0.286 RESID 36 (Y): -1.559 -0.124 ----- -0.033 -0.152 -0.013 RESID 37 (Y): -1.027 -0.106 ----- 2.039 -0.473 0.275 RESID 38 (C): -1.571 0.455 ----- 0.009 1.396 -0.044 RESID 39 (R): -2.548 -0.074 ----- 0.948 0.794 -0.868 RESID 40 (L): 2.391 0.109 ----- 0.259 0.323 0.784 RESID 41 (Y): -0.957 -0.043 ----- 0.187 1.167 0.579 RESID 42 (A): 2.101 -0.006 ----- 0.327 0.252 0.228 RESID 43 (M): -0.648 0.053 ----- -0.158 -0.147 0.519 RESID 44 (Q): 1.101 -0.047 ----- 0.965 0.124 0.505 RESID 45 (T): -0.355 -0.278 ----- 0.404 -0.230 0.322 RESID 46 (G): 0.138 ----- ----- -0.220 ----- -0.100 RESID 47 (M): -1.352 -0.204 ----- -0.145 0.440 0.282 RESID 48 (K): -2.726 0.043 ----- -0.597 ----- -0.212 RESID 49 (I): 2.073 0.026 ----- 0.949 0.799 -0.389 RESID 50 (D): -0.537 -0.360 ----- 2.168 -1.763 0.426 RESID 51 (S): 3.249 0.103 ----- -1.521 -0.239 -0.177 RESID 52 (K): 3.647 0.189 ----- 0.233 2.088 1.166 RESID 53 (T): 8.417 0.280 ----- -0.170 0.256 1.415 RESID 54 (P): ----- -0.190 ----- 1.656 0.152 ----- RESID 55 (E): -1.436 -0.011 ----- 0.716 -0.124 0.380 RESID 56 (C): 0.599 -0.489 ----- 1.615 -0.704 -0.824 RESID 57 (R): -0.622 0.114 ----- 0.877 0.838 0.262 RESID 58 (K): 0.459 0.144 ----- -0.119 ----- 0.791 RESID 59 (F): -1.012 -0.340 ----- 2.439 1.094 -0.136 RESID 60 (L): -2.132 0.554 ----- -0.122 0.461 0.193 RESID 61 (S): 0.146 0.353 ----- -0.160 0.036 0.035 RESID 62 (K): -1.040 0.275 ----- -1.248 -1.078 0.079 RESID 63 (L): 1.492 0.207 ----- 0.569 0.208 0.440 RESID 64 (M): 2.093 0.302 ----- -0.178 -0.194 0.177 RESID 65 (D): -0.703 0.229 ----- -0.330 -0.137 -0.008 RESID 66 (Q): 0.710 0.197 ----- 1.277 -0.256 0.075 RESID 67 (L): -0.128 0.315 ----- 0.884 0.747 0.748 RESID 68 (E): -0.036 0.181 ----- -0.179 0.098 0.567 RESID 69 (A): -0.676 0.134 ----- 0.025 -0.001 -0.450 RESID 70 (L): 0.798 0.089 ----- 0.342 1.852 -0.020 RESID 71 (K): 0.193 -0.329 ----- 1.217 0.281 0.767 RESID 72 (K): -1.855 0.127 ----- 0.045 0.245 0.054 RESID 73 (Q): 2.026 0.073 ----- 0.088 0.221 0.144 RESID 74 (L): 1.077 0.426 ----- -0.877 0.358 0.308 RESID 75 (G): -1.212 ----- ----- 1.109 ----- -0.893 RESID 76 (D): -1.406 -0.132 ----- -0.109 -1.741 0.384 RESID 77 (N): 1.141 -0.026 ----- 1.490 0.884 -0.287 RESID 78 (E): 1.244 0.473 ----- -0.768 0.147 0.319 RESID 79 (A): -4.001 0.118 ----- -1.647 0.778 -0.215 RESID 80 (I): 0.710 0.240 ----- -2.494 -0.677 0.190 RESID 81 (T): -1.872 0.220 ----- -0.872 -0.034 -0.177 RESID 82 (Q): -1.506 0.269 ----- -0.046 -0.039 0.477 RESID 83 (E): 0.152 0.044 ----- 1.387 0.109 0.239 RESID 84 (I): -3.742 0.192 ----- 0.017 1.581 0.373 RESID 85 (V): 4.407 0.052 ----- -0.290 -0.154 -0.454 RESID 86 (G): 2.522 ----- ----- 1.974 ----- 0.390 RESID 87 (C): 0.811 -0.912 ----- -0.837 -0.748 -0.572 RESID 88 (A): -1.704 0.294 ----- -0.011 0.127 -0.536 RESID 89 (H): -1.428 0.000 ----- -0.441 0.310 0.022 RESID 90 (L): 2.006 -0.020 ----- -0.282 0.168 0.397 RESID 91 (E): -0.042 0.044 ----- 0.467 0.771 1.084 RESID 92 (N): -2.133 0.114 ----- 0.087 0.197 0.044 RESID 93 (Y): 0.401 0.304 ----- 0.142 1.216 -0.013 RESID 94 (A): -1.909 -0.162 ----- 0.291 0.041 0.861 RESID 95 (L): -2.296 0.141 ----- -0.493 -0.526 -0.008 RESID 96 (K): -0.735 0.035 ----- 1.067 -0.117 -0.256 RESID 97 (M): 1.837 -0.375 ----- 0.257 0.086 -0.382 RESID 98 (F): -2.904 -0.411 ----- 0.682 0.742 -0.311 RESID 99 (L): -0.183 0.302 ----- -0.558 1.096 0.772 RESID 100 (Y): -0.400 0.486 ----- -1.033 -0.361 0.032 RESID 101 (A): 2.390 -0.375 ----- 1.047 -1.857 -0.388 RESID 102 (D): -1.038 0.181 ----- 0.038 3.113 0.712 RESID 103 (N): -1.166 0.096 ----- -0.118 -0.544 0.336 RESID 104 (E): 1.005 -0.039 ----- 0.324 -0.385 0.301 RESID 105 (D): -0.526 -0.130 ----- 1.335 3.211 0.348 RESID 106 (R): -3.620 -0.195 ----- 1.534 ----- 0.905 RESID 107 (A): -0.072 0.229 ----- -0.833 0.295 -0.152 RESID 108 (G): 4.153 ----- ----- 1.304 ----- 0.759 RESID 109 (R): 0.776 -0.257 ----- 1.346 ----- -0.253 RESID 110 (F): -3.512 0.482 ----- -2.365 -0.484 -0.646 RESID 111 (H): -4.146 0.125 ----- -1.337 -1.359 -1.085 RESID 113 (N): ----- 0.211 ----- 0.796 -1.490 ----- RESID 114 (M): 1.307 0.552 ----- -1.531 ----- 0.246 RESID 115 (I): 5.014 -0.058 ----- 1.479 1.573 0.066 RESID 116 (K): -2.357 -0.265 ----- 0.559 -0.514 0.708 RESID 117 (S): -0.753 ----- ----- ----- ----- -0.481 RESID 118 (F): -0.037 0.086 ----- 1.306 0.844 0.458 RESID 119 (Y): -2.405 -0.167 ----- -0.546 0.617 0.365 RESID 120 (T): 2.854 -0.026 ----- 0.095 -0.361 1.302 RESID 121 (A): 0.453 0.036 ----- 1.737 -0.958 0.783 RESID 122 (S): -2.416 -0.025 ----- 1.546 -0.172 -0.069 RESID 123 (L): -0.875 0.246 ----- -0.341 -0.114 -0.197 RESID 124 (L): -1.712 0.138 ----- -0.681 0.761 0.589 RESID 125 (I): -0.535 0.288 ----- 0.167 -0.210 0.360 RESID 126 (D): -2.068 -0.092 ----- 0.992 -0.892 -0.048 RESID 127 (V): 2.549 -0.548 ----- -0.008 -1.158 0.130 RESID 128 (I): 1.505 -0.054 ----- 0.214 0.036 0.498 RESID 129 (T): -1.615 0.847 ----- -1.265 1.568 -0.123 RESID 130 (V): 0.805 0.408 ----- -0.610 0.572 0.864 RESID 131 (F): -2.673 0.159 ----- -2.160 -0.004 -0.512 RESID 132 (G): 1.333 ----- ----- -0.589 ----- -0.453 RESID 133 (E): -0.722 -0.356 ----- 1.633 0.251 -0.101 RESID 134 (L): -1.449 0.071 ----- -0.125 3.538 0.511 RESID 135 (T): -2.706 -0.085 ----- -0.377 -0.543 0.462 RESID 136 (D): -3.428 0.157 ----- -0.424 0.414 -0.024 RESID 137 (E): 0.066 -0.079 ----- 0.246 0.491 -0.235 RESID 138 (N): -0.468 -0.075 ----- 0.046 0.718 -0.042 RESID 139 (V): 0.202 0.031 ----- 0.512 0.618 0.410 RESID 140 (K): 0.349 0.507 ----- -0.040 0.199 -0.193 RESID 141 (H): 0.888 -0.420 ----- -1.592 -1.457 0.635 RESID 142 (R): -0.336 -0.057 ----- 0.864 ----- 0.014 RESID 143 (K): 0.464 0.158 ----- 0.473 0.887 0.241 RESID 144 (Y): 0.815 -0.106 ----- 3.186 2.359 0.704 RESID 145 (A): -2.933 0.068 ----- -0.369 0.520 0.113 RESID 146 (R): -1.590 -0.126 ----- 0.324 ----- 0.389 RESID 147 (W): -4.390 -0.199 ----- 0.184 -1.983 -0.207 RESID 148 (K): -1.898 -0.466 ----- -1.363 0.350 0.171 RESID 149 (A): -4.576 -0.231 ----- 0.849 -0.323 0.282 RESID 150 (T): 18.511 -0.101 ----- -2.014 -0.197 -1.079 RESID 151 (Y): 1.415 0.373 ----- -1.854 1.297 0.757 RESID 152 (I): 1.486 -0.491 ----- 0.501 0.603 0.990 RESID 153 (H): -3.225 0.059 ----- 0.219 1.567 -0.533 RESID 154 (N): -0.309 -0.050 ----- 0.522 0.476 0.038 RESID 155 (C): -1.203 0.038 ----- 1.736 -0.344 0.448 RESID 156 (L): -2.219 -0.028 ----- 0.224 -1.250 0.166 RESID 157 (K): 1.637 0.146 ----- 0.014 0.069 0.464 RESID 158 (N): -0.733 0.179 ----- -0.196 0.675 -0.401 RESID 159 (G): 1.682 ----- ----- 1.506 ----- 0.554 RESID 160 (E): -0.430 0.242 ----- -1.706 1.341 0.253 RESID 161 (T): 0.908 0.152 ----- -0.071 1.074 0.666 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 152 Average Difference: 0.093 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 163 Average Difference: -0.059 +/- 0.300 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: 1.077 ppm Count: 157 Average Difference: -0.178 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 143 Average Difference: -0.197 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 152 Average Difference: -0.170 +/- 0.497 ppm