For BMRB entry 18726: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.642 -0.225 RESID 1 (S): CA 58.904 58.904 58.222 0.682 RESID 1 (S): CB 64.069 64.069 64.257 -0.188 RESID 2 (G): N 110.955 110.955 110.083 0.872 RESID 2 (G): CA 45.689 45.689 45.072 0.617 RESID 2 (G): H 8.620 8.620 8.039 0.581 RESID 3 (S): N 116.638 116.638 118.660 -2.022 RESID 3 (S): HA 4.495 4.495 4.071 0.424 RESID 3 (S): CA 58.386 58.386 57.824 0.562 RESID 3 (S): CB 64.877 64.877 64.203 0.674 RESID 3 (S): H 8.459 8.459 8.381 0.078 RESID 4 (L): N 123.760 123.760 126.827 -3.067 RESID 4 (L): HA 4.094 4.094 4.290 -0.196 RESID 4 (L): CA 58.973 58.973 57.227 1.746 RESID 4 (L): CB 41.594 41.594 41.985 -0.391 RESID 4 (L): H 8.700 8.700 9.062 -0.362 RESID 5 (G): N 126.963 126.963 106.210 20.753 RESID 5 (G): CA 46.887 46.887 47.150 -0.263 RESID 5 (G): H 8.814 8.814 8.190 0.624 RESID 6 (D): N 125.167 125.167 123.073 2.094 RESID 6 (D): HA 4.369 4.369 4.452 -0.083 RESID 6 (D): CA 57.972 57.972 57.553 0.419 RESID 6 (D): CB 40.957 40.957 40.654 0.303 RESID 6 (D): H 8.119 8.119 7.877 0.242 RESID 7 (Q): N 119.521 119.521 119.295 0.226 RESID 7 (Q): HA 4.160 4.160 4.156 0.004 RESID 7 (Q): CA 59.404 59.404 58.854 0.550 RESID 7 (Q): CB 29.199 29.199 29.107 0.092 RESID 7 (Q): H 8.398 8.398 7.645 0.753 RESID 8 (L): N 121.234 121.234 120.707 0.527 RESID 8 (L): HA 3.801 3.801 3.816 -0.015 RESID 8 (L): CA 57.722 57.722 58.180 -0.458 RESID 8 (L): CB 42.403 42.403 41.184 1.219 RESID 8 (L): H 9.087 9.087 8.178 0.909 RESID 9 (T): N 116.094 116.094 112.959 3.135 RESID 9 (T): HA 3.513 3.513 4.000 -0.487 RESID 9 (T): CA 68.886 68.886 66.593 2.293 RESID 9 (T): CB 67.968 67.968 68.215 -0.247 RESID 9 (T): H 8.188 8.188 8.621 -0.433 RESID 10 (S): N 115.044 115.044 119.066 -4.022 RESID 10 (S): HA 4.154 4.154 4.133 0.021 RESID 10 (S): CA 61.898 61.898 62.755 -0.857 RESID 10 (S): CB 62.900 62.900 63.103 -0.203 RESID 10 (S): H 7.801 7.801 8.268 -0.467 RESID 11 (T): N 119.022 119.022 118.854 0.168 RESID 11 (T): HA 3.920 3.920 4.090 -0.170 RESID 11 (T): CA 67.747 67.747 66.705 1.042 RESID 11 (T): CB 68.804 68.804 68.853 -0.049 RESID 11 (T): H 8.147 8.147 8.216 -0.069 RESID 12 (L): N 120.609 120.609 122.445 -1.836 RESID 12 (L): HA 3.890 3.890 3.842 0.048 RESID 12 (L): CA 58.265 58.265 58.305 -0.040 RESID 12 (L): CB 42.598 42.598 41.431 1.167 RESID 12 (L): H 8.368 8.368 8.467 -0.099 RESID 13 (A): N 119.231 119.231 120.448 -1.217 RESID 13 (A): HA 3.816 3.816 4.015 -0.199 RESID 13 (A): CA 55.729 55.729 54.988 0.741 RESID 13 (A): CB 17.422 17.422 18.117 -0.695 RESID 13 (A): H 8.755 8.755 8.649 0.106 RESID 14 (S): N 116.251 116.251 115.914 0.337 RESID 14 (S): HA 4.052 4.052 4.101 -0.049 RESID 14 (S): CA 62.079 62.079 62.374 -0.295 RESID 14 (S): CB 63.111 63.111 63.020 0.091 RESID 14 (S): H 8.318 8.318 7.752 0.566 RESID 15 (A): N 121.629 121.629 123.554 -1.925 RESID 15 (A): HA 4.166 4.166 4.100 0.066 RESID 15 (A): CA 54.918 54.918 54.751 0.168 RESID 15 (A): CB 18.397 18.397 18.577 -0.180 RESID 15 (A): H 7.943 7.943 8.283 -0.340 RESID 16 (L): N 112.541 112.541 118.374 -5.833 RESID 16 (L): HA 3.885 3.885 4.098 -0.213 RESID 16 (L): CA 57.731 57.731 57.119 0.612 RESID 16 (L): CB 42.208 42.208 41.658 0.549 RESID 16 (L): H 8.083 8.083 8.151 -0.068 RESID 17 (T): N 116.527 116.527 113.786 2.741 RESID 17 (T): HA 3.388 3.388 4.117 -0.729 RESID 17 (T): CA 67.972 67.972 65.888 2.084 RESID 17 (T): CB 68.860 68.860 68.890 -0.030 RESID 17 (T): H 8.044 8.044 7.909 0.135 RESID 18 (K): N 115.841 115.841 118.096 -2.255 RESID 18 (K): HA 4.142 4.142 4.526 -0.384 RESID 18 (K): CA 56.859 56.859 55.116 1.743 RESID 18 (K): CB 34.271 34.271 32.699 1.572 RESID 18 (K): H 6.810 6.810 7.421 -0.611 RESID 19 (T): N 108.482 108.482 113.814 -5.332 RESID 19 (T): HA 4.088 4.088 4.932 -0.844 RESID 19 (T): CA 61.656 61.656 60.120 1.536 RESID 19 (T): CB 70.168 70.168 71.793 -1.625 RESID 19 (T): H 7.419 7.419 7.327 0.092 RESID 20 (N): N 126.031 126.031 125.060 0.971 RESID 20 (N): HA 4.304 4.304 4.372 -0.068 RESID 20 (N): CA 57.247 57.247 56.447 0.800 RESID 20 (N): CB 39.033 39.033 37.693 1.340 RESID 20 (N): H 11.715 11.715 8.981 2.734 RESID 21 (T): N 119.223 119.223 116.176 3.047 RESID 21 (T): HA 3.723 3.723 4.067 -0.344 RESID 21 (T): CA 68.803 68.803 66.371 2.432 RESID 21 (T): CB 70.168 70.168 68.839 1.329 RESID 21 (T): H 10.495 10.495 8.774 1.721 RESID 22 (L): N 119.484 119.484 119.443 0.041 RESID 22 (L): HA 3.920 3.920 4.485 -0.565 RESID 22 (L): CA 57.360 57.360 56.133 1.227 RESID 22 (L): CB 40.983 40.983 42.421 -1.438 RESID 22 (L): H 7.908 7.908 8.235 -0.327 RESID 23 (K): N 121.033 121.033 120.503 0.530 RESID 23 (K): HA 3.843 3.843 3.946 -0.103 RESID 23 (K): CA 61.078 61.078 60.107 0.971 RESID 23 (K): CB 32.210 32.210 32.517 -0.307 RESID 23 (K): H 7.968 7.968 8.629 -0.661 RESID 24 (A): N 121.376 121.376 121.495 -0.119 RESID 24 (A): HA 4.118 4.118 4.077 0.041 RESID 24 (A): CA 54.892 54.892 55.493 -0.601 RESID 24 (A): CB 18.564 18.564 18.430 0.134 RESID 24 (A): H 8.239 8.239 8.262 -0.023 RESID 25 (V): N 118.009 118.009 113.915 4.094 RESID 25 (V): HA 3.244 3.244 3.568 -0.324 RESID 25 (V): CA 67.420 67.420 65.525 1.895 RESID 25 (V): CB 31.904 31.904 31.681 0.223 RESID 25 (V): H 7.972 7.972 7.597 0.375 RESID 26 (S): N 113.107 113.107 116.306 -3.199 RESID 26 (S): HA 3.645 3.645 3.941 -0.296 RESID 26 (S): CA 62.157 62.157 61.342 0.815 RESID 26 (S): CB 63.206 63.206 63.245 -0.039 RESID 26 (S): H 8.092 8.092 8.049 0.043 RESID 27 (A): N 122.069 122.069 123.552 -1.483 RESID 27 (A): HA 4.178 4.178 4.231 -0.053 RESID 27 (A): CA 54.504 54.504 54.416 0.088 RESID 27 (A): CB 18.676 18.676 18.424 0.252 RESID 27 (A): H 8.224 8.224 7.958 0.266 RESID 28 (S): N 111.990 111.990 112.731 -0.741 RESID 28 (S): HA 4.298 4.298 4.292 0.006 RESID 28 (S): CA 60.051 60.051 59.801 0.250 RESID 28 (S): CB 64.376 64.376 63.656 0.720 RESID 28 (S): H 7.441 7.441 7.574 -0.133 RESID 29 (K): N 116.653 116.653 119.367 -2.714 RESID 29 (K): HA 4.010 4.010 4.102 -0.092 RESID 29 (K): CA 56.859 56.859 56.528 0.331 RESID 29 (K): CB 30.957 30.957 31.037 -0.080 RESID 29 (K): H 7.725 7.725 7.392 0.333 RESID 30 (P): HA 4.501 4.501 4.405 0.096 RESID 30 (P): CA 62.709 62.709 63.873 -1.164 RESID 30 (P): CB 30.906 30.906 32.218 -1.312 RESID 31 (S): N 115.595 115.595 111.077 4.518 RESID 31 (S): HA 4.286 4.286 4.498 -0.212 RESID 31 (S): CA 57.739 57.739 57.443 0.296 RESID 31 (S): CB 64.515 64.515 64.478 0.037 RESID 31 (S): H 8.349 8.349 7.776 0.573 RESID 32 (A): N 124.266 124.266 126.182 -1.916 RESID 32 (A): HA 4.351 4.351 4.078 0.273 RESID 32 (A): CA 55.772 55.772 54.358 1.414 RESID 32 (A): CB 18.954 18.954 18.729 0.225 RESID 32 (A): H 9.039 9.039 8.860 0.179 RESID 33 (N): N 111.722 111.722 117.185 -5.463 RESID 33 (N): HA 4.274 4.274 4.449 -0.175 RESID 33 (N): CA 56.402 56.402 55.956 0.446 RESID 33 (N): CB 37.780 37.780 37.886 -0.106 RESID 33 (N): H 8.301 8.301 8.572 -0.271 RESID 34 (V): N 123.804 123.804 116.317 7.487 RESID 34 (V): HA 3.166 3.166 3.669 -0.503 RESID 34 (V): CA 66.634 66.634 64.485 2.149 RESID 34 (V): CB 31.347 31.347 31.113 0.234 RESID 34 (V): H 7.376 7.376 7.214 0.162 RESID 35 (A): N 122.314 122.314 123.152 -0.838 RESID 35 (A): HA 3.591 3.591 3.851 -0.260 RESID 35 (A): CA 56.255 56.255 55.407 0.848 RESID 35 (A): CB 18.063 18.063 18.318 -0.255 RESID 35 (A): H 8.558 8.558 8.378 0.180 RESID 36 (V): N 115.595 115.595 117.968 -2.373 RESID 36 (V): HA 3.316 3.316 3.685 -0.369 RESID 36 (V): CA 67.756 67.756 66.659 1.097 RESID 36 (V): CB 32.099 32.099 31.258 0.841 RESID 36 (V): H 8.507 8.507 7.547 0.960 RESID 37 (A): N 126.247 126.247 123.608 2.639 RESID 37 (A): HA 4.040 4.040 4.223 -0.182 RESID 37 (A): CA 56.048 56.048 54.925 1.123 RESID 37 (A): CB 18.091 18.091 18.567 -0.476 RESID 37 (A): H 7.801 7.801 7.371 0.430 RESID 38 (I): N 118.344 118.344 119.765 -1.421 RESID 38 (I): HA 3.561 3.561 3.828 -0.267 RESID 38 (I): CA 66.263 66.263 65.625 0.638 RESID 38 (I): CB 39.395 39.395 38.172 1.223 RESID 38 (I): H 8.305 8.305 8.045 0.260 RESID 39 (V): N 117.264 117.264 120.333 -3.069 RESID 39 (V): HA 3.573 3.573 3.675 -0.102 RESID 39 (V): CA 67.074 67.074 66.076 0.998 RESID 39 (V): CB 32.127 32.127 31.892 0.234 RESID 39 (V): H 8.331 8.331 8.074 0.257 RESID 40 (T): N 112.303 112.303 114.413 -2.110 RESID 40 (T): HA 3.831 3.831 3.930 -0.099 RESID 40 (T): CA 67.152 67.152 66.496 0.656 RESID 40 (T): CB 68.776 68.776 68.504 0.272 RESID 40 (T): H 9.029 9.029 8.205 0.824 RESID 41 (S): N 117.085 117.085 119.133 -2.048 RESID 41 (S): HA 4.274 4.274 4.132 0.142 RESID 41 (S): CA 62.182 62.182 62.627 -0.445 RESID 41 (S): CB 63.067 63.067 62.697 0.370 RESID 41 (S): H 7.599 7.599 7.756 -0.157 RESID 42 (G): N 107.258 107.258 109.510 -2.252 RESID 42 (G): CA 47.917 47.917 46.716 1.201 RESID 42 (G): H 7.599 7.599 7.727 -0.128 RESID 43 (L): N 122.262 122.262 123.175 -0.913 RESID 43 (L): HA 3.914 3.914 4.099 -0.185 RESID 43 (L): CA 57.782 57.782 57.827 -0.045 RESID 43 (L): CB 42.876 42.876 41.708 1.168 RESID 43 (L): H 8.595 8.595 8.273 0.322 RESID 44 (K): N 118.851 118.851 119.601 -0.750 RESID 44 (K): HA 3.855 3.855 3.981 -0.126 RESID 44 (K): CA 60.604 60.604 59.977 0.627 RESID 44 (K): CB 32.322 32.322 32.182 0.140 RESID 44 (K): H 8.589 8.589 8.293 0.296 RESID 45 (K): N 118.322 118.322 119.872 -1.550 RESID 45 (K): HA 4.160 4.160 4.052 0.108 RESID 45 (K): CA 58.326 58.326 58.894 -0.568 RESID 45 (K): CB 32.492 32.492 32.242 0.250 RESID 45 (K): H 7.189 7.189 7.624 -0.435 RESID 46 (A): N 121.301 121.301 122.038 -0.737 RESID 46 (A): HA 3.831 3.831 4.078 -0.247 RESID 46 (A): CA 55.539 55.539 55.044 0.495 RESID 46 (A): CB 20.152 20.152 18.500 1.652 RESID 46 (A): H 8.060 8.060 8.035 0.025 RESID 47 (L): N 116.206 116.206 117.239 -1.033 RESID 47 (L): HA 3.902 3.902 4.006 -0.104 RESID 47 (L): CA 57.929 57.929 57.395 0.534 RESID 47 (L): CB 40.426 40.426 41.645 -1.218 RESID 47 (L): H 9.045 9.045 8.336 0.709 RESID 48 (G): N 106.001 106.001 106.620 -0.619 RESID 48 (G): CA 46.859 46.859 46.863 -0.004 RESID 48 (G): H 7.739 7.739 8.259 -0.520 RESID 49 (A): N 125.570 125.570 124.200 1.370 RESID 49 (A): HA 4.178 4.178 4.321 -0.143 RESID 49 (A): CA 54.573 54.573 54.181 0.392 RESID 49 (A): CB 18.369 18.369 18.727 -0.359 RESID 49 (A): H 7.763 7.763 7.957 -0.194 RESID 50 (L): N 116.176 116.176 116.842 -0.666 RESID 50 (L): HA 4.178 4.178 4.431 -0.253 RESID 50 (L): CA 54.961 54.961 53.815 1.146 RESID 50 (L): CB 44.213 44.213 42.123 2.090 RESID 50 (L): H 7.519 7.519 7.163 0.356 RESID 51 (R): N 115.327 115.327 115.735 -0.408 RESID 51 (R): HA 3.920 3.920 3.910 0.010 RESID 51 (R): CA 56.894 56.894 56.906 -0.012 RESID 51 (R): CB 27.559 27.559 27.163 0.397 RESID 51 (R): H 7.782 7.782 7.431 0.351 RESID 52 (I): N 118.612 118.612 118.148 0.464 RESID 52 (I): HA 4.052 4.052 4.008 0.044 RESID 52 (I): CA 59.465 59.465 59.492 -0.027 RESID 52 (I): CB 36.778 36.778 37.598 -0.820 RESID 52 (I): H 7.381 7.381 7.977 -0.596 RESID 53 (N): N 124.728 124.728 125.519 -0.791 RESID 53 (N): HA 4.435 4.435 4.488 -0.053 RESID 53 (N): CA 54.219 54.219 53.835 0.384 RESID 53 (N): CB 39.897 39.897 40.029 -0.132 RESID 53 (N): H 8.503 8.503 8.656 -0.153 RESID 54 (A): HA 4.064 4.064 4.091 -0.027 RESID 54 (A): CA 55.772 55.772 54.904 0.869 RESID 54 (A): CB 18.926 18.926 18.970 -0.043 RESID 55 (G): N 108.675 108.675 106.909 1.766 RESID 55 (G): CA 47.165 47.165 47.160 0.005 RESID 55 (G): H 8.479 8.479 8.812 -0.333 RESID 56 (V): N 124.251 124.251 120.857 3.394 RESID 56 (V): HA 3.687 3.687 3.836 -0.149 RESID 56 (V): CA 66.160 66.160 63.995 2.165 RESID 56 (V): CB 31.598 31.598 31.612 -0.014 RESID 56 (V): H 8.035 8.035 7.650 0.385 RESID 57 (S): N 115.290 115.290 114.665 0.625 RESID 57 (S): HA 3.992 3.992 4.160 -0.168 RESID 57 (S): CA 62.881 62.881 61.225 1.656 RESID 57 (S): CB 62.733 62.733 62.664 0.069 RESID 57 (S): H 8.551 8.551 8.486 0.065 RESID 58 (S): N 117.711 117.711 117.944 -0.233 RESID 58 (S): HA 4.238 4.238 4.286 -0.048 RESID 58 (S): CA 61.656 61.656 60.725 0.931 RESID 58 (S): CB 62.800 62.800 63.431 -0.631 RESID 58 (S): H 8.176 8.176 7.959 0.217 RESID 59 (Q): N 122.746 122.746 120.987 1.759 RESID 59 (Q): HA 4.046 4.046 4.084 -0.038 RESID 59 (Q): CA 59.249 59.249 58.194 1.055 RESID 59 (Q): CB 28.980 28.980 28.449 0.531 RESID 59 (Q): H 7.737 7.737 7.590 0.147 RESID 60 (L): N 121.748 121.748 121.867 -0.119 RESID 60 (L): HA 3.980 3.980 4.096 -0.116 RESID 60 (L): CA 60.483 60.483 58.323 2.160 RESID 60 (L): CB 43.378 43.378 42.273 1.105 RESID 60 (L): H 8.804 8.804 8.355 0.449 RESID 61 (T): N 114.366 114.366 112.110 2.256 RESID 61 (T): HA 3.675 3.675 3.999 -0.324 RESID 61 (T): CA 67.713 67.713 66.255 1.458 RESID 61 (T): CB 67.968 67.968 68.467 -0.499 RESID 61 (T): H 8.654 8.654 7.675 0.979 RESID 62 (S): N 119.141 119.141 120.040 -0.899 RESID 62 (S): HA 4.232 4.232 4.194 0.038 RESID 62 (S): CA 62.217 62.217 62.349 -0.132 RESID 62 (S): CB 62.900 62.900 63.007 -0.107 RESID 62 (S): H 8.161 8.161 7.666 0.495 RESID 63 (A): N 124.393 124.393 124.146 0.247 RESID 63 (A): HA 4.178 4.178 4.170 0.008 RESID 63 (A): CA 55.418 55.418 54.947 0.471 RESID 63 (A): CB 19.066 19.066 18.296 0.770 RESID 63 (A): H 7.921 7.921 7.939 -0.018 RESID 64 (V): N 118.888 118.888 119.206 -0.318 RESID 64 (V): HA 3.765 3.765 3.687 0.078 RESID 64 (V): CA 66.419 66.419 66.354 0.065 RESID 64 (V): CB 31.966 31.966 31.259 0.707 RESID 64 (V): H 8.548 8.548 8.348 0.200 RESID 65 (S): N 115.469 115.469 114.659 0.810 RESID 65 (S): HA 3.920 3.920 4.103 -0.183 RESID 65 (S): CA 63.235 63.235 62.048 1.187 RESID 65 (S): CB 63.291 63.291 62.719 0.572 RESID 65 (S): H 8.360 8.360 8.381 -0.021 RESID 66 (Q): N 118.918 118.918 123.171 -4.253 RESID 66 (Q): HA 3.938 3.938 4.096 -0.158 RESID 66 (Q): CA 58.844 58.844 58.386 0.458 RESID 66 (Q): CB 28.810 28.810 28.233 0.577 RESID 66 (Q): H 7.676 7.676 7.505 0.171 RESID 67 (A): N 120.720 120.720 120.368 0.352 RESID 67 (A): HA 4.154 4.154 4.104 0.050 RESID 67 (A): CA 55.323 55.323 54.790 0.533 RESID 67 (A): CB 19.483 19.483 18.769 0.714 RESID 67 (A): H 7.390 7.390 7.825 -0.435 RESID 68 (V): N 119.335 119.335 117.091 2.244 RESID 68 (V): HA 3.447 3.447 3.697 -0.251 RESID 68 (V): CA 66.591 66.591 65.255 1.336 RESID 68 (V): CB 31.514 31.514 31.285 0.230 RESID 68 (V): H 9.069 9.069 7.881 1.188 RESID 69 (A): N 122.568 122.568 119.373 3.195 RESID 69 (A): HA 3.962 3.962 4.287 -0.325 RESID 69 (A): CA 54.512 54.512 53.554 0.958 RESID 69 (A): CB 18.035 18.035 18.436 -0.401 RESID 69 (A): H 8.370 8.370 7.825 0.545 RESID 70 (N): N 113.242 113.242 116.294 -3.052 RESID 70 (N): HA 4.651 4.651 4.711 -0.060 RESID 70 (N): CA 52.994 52.994 54.042 -1.048 RESID 70 (N): CB 39.897 39.897 39.800 0.097 RESID 70 (N): H 6.987 6.987 7.567 -0.580 RESID 71 (V): N 122.456 122.456 118.648 3.808 RESID 71 (V): HA 3.591 3.591 3.814 -0.223 RESID 71 (V): CA 63.037 63.037 62.876 0.161 RESID 71 (V): CB 31.598 31.598 32.068 -0.470 RESID 71 (V): H 7.284 7.284 7.405 -0.121 RESID 72 (R): N 108.757 108.757 116.481 -7.724 RESID 72 (R): HA 4.387 4.387 4.058 0.329 RESID 72 (R): CA 54.487 54.487 56.167 -1.680 RESID 72 (R): CB 29.840 29.840 27.593 2.247 RESID 72 (R): H 8.700 8.700 7.617 1.083 RESID 73 (P): HA 4.399 4.399 4.619 -0.220 RESID 73 (P): CA 64.339 64.339 63.352 0.987 RESID 73 (P): CB 32.043 32.043 32.080 -0.037 RESID 74 (G): N 111.647 111.647 108.523 3.124 RESID 74 (G): CA 45.188 45.188 45.101 0.087 RESID 74 (G): H 9.447 9.447 8.898 0.549 RESID 75 (S): N 116.057 116.057 115.956 0.101 RESID 75 (S): HA 4.477 4.477 4.710 -0.233 RESID 75 (S): CA 60.509 60.509 56.491 4.018 RESID 75 (S): CB 64.710 64.710 65.523 -0.813 RESID 75 (S): H 7.600 7.600 8.014 -0.414 RESID 76 (S): N 118.456 118.456 119.008 -0.552 RESID 76 (S): HA 4.693 4.693 4.518 0.175 RESID 76 (S): CA 57.247 57.247 57.549 -0.302 RESID 76 (S): CB 63.011 63.011 63.648 -0.637 RESID 76 (S): H 8.726 8.726 8.873 -0.147 RESID 77 (P): HA 4.262 4.262 4.424 -0.162 RESID 77 (P): CA 66.565 66.565 64.597 1.968 RESID 77 (P): CB 32.350 32.350 31.910 0.440 RESID 78 (A): N 117.189 117.189 121.434 -4.245 RESID 78 (A): HA 4.513 4.513 4.301 0.212 RESID 78 (A): CA 54.590 54.590 54.536 0.054 RESID 78 (A): CB 18.982 18.982 18.620 0.362 RESID 78 (A): H 8.085 8.085 8.334 -0.249 RESID 79 (V): N 119.946 119.946 116.223 3.723 RESID 79 (V): HA 3.609 3.609 3.768 -0.159 RESID 79 (V): CA 66.307 66.307 65.429 0.878 RESID 79 (V): CB 31.820 31.820 30.369 1.451 RESID 79 (V): H 7.741 7.741 7.519 0.222 RESID 80 (Y): N 117.577 117.577 120.669 -3.092 RESID 80 (Y): HA 3.867 3.867 4.088 -0.221 RESID 80 (Y): CA 63.675 63.675 62.442 1.233 RESID 80 (Y): CB 39.924 39.924 37.840 2.083 RESID 80 (Y): H 7.207 7.207 7.528 -0.321 RESID 81 (A): N 118.761 118.761 119.279 -0.518 RESID 81 (A): HA 3.711 3.711 3.931 -0.220 RESID 81 (A): CA 55.781 55.781 55.162 0.619 RESID 81 (A): CB 20.792 20.792 18.246 2.546 RESID 81 (A): H 8.962 8.962 8.007 0.955 RESID 82 (K): N 117.778 117.778 119.331 -1.553 RESID 82 (K): HA 3.807 3.807 4.095 -0.288 RESID 82 (K): CA 60.155 60.155 58.867 1.288 RESID 82 (K): CB 32.322 32.322 32.524 -0.202 RESID 82 (K): H 7.727 7.727 7.646 0.081 RESID 83 (A): N 120.810 120.810 120.328 0.482 RESID 83 (A): HA 4.022 4.022 4.208 -0.186 RESID 83 (A): CA 54.366 54.366 54.571 -0.205 RESID 83 (A): CB 18.453 18.453 18.262 0.191 RESID 83 (A): H 7.182 7.182 8.141 -0.959 RESID 84 (I): N 109.964 109.964 115.843 -5.879 RESID 84 (I): HA 3.861 3.861 3.994 -0.133 RESID 84 (I): CA 63.373 63.373 62.983 0.390 RESID 84 (I): CB 40.342 40.342 38.757 1.585 RESID 84 (I): H 7.109 7.109 7.122 -0.013 RESID 85 (A): N 120.162 120.162 122.996 -2.834 RESID 85 (A): HA 3.777 3.777 4.338 -0.561 RESID 85 (A): CA 55.789 55.789 54.645 1.143 RESID 85 (A): CB 20.931 20.931 18.191 2.740 RESID 85 (A): H 8.770 8.770 7.773 0.997 RESID 86 (A): N 116.824 116.824 123.058 -6.234 RESID 86 (A): HA 4.310 4.310 4.096 0.214 RESID 86 (A): CA 56.756 56.756 56.711 0.045 RESID 86 (A): CB 15.417 15.417 16.352 -0.935 RESID 86 (A): H 8.513 8.513 8.529 -0.016 RESID 87 (P): HA 4.405 4.405 4.321 0.084 RESID 87 (P): CA 65.185 65.185 65.296 -0.111 RESID 87 (P): CB 30.734 30.734 31.134 -0.400 RESID 88 (S): N 108.653 108.653 114.316 -5.663 RESID 88 (S): HA 3.861 3.861 4.315 -0.454 RESID 88 (S): CA 62.735 62.735 62.515 0.220 RESID 88 (S): CB 63.039 63.039 63.434 -0.395 RESID 88 (S): H 6.474 6.474 7.833 -1.359 RESID 89 (V): N 120.951 120.951 120.505 0.446 RESID 89 (V): HA 3.226 3.226 3.805 -0.579 RESID 89 (V): CA 67.644 67.644 65.985 1.659 RESID 89 (V): CB 30.929 30.929 30.761 0.168 RESID 89 (V): H 8.220 8.220 8.521 -0.301 RESID 90 (Q): N 117.435 117.435 118.938 -1.503 RESID 90 (Q): HA 3.873 3.873 4.137 -0.264 RESID 90 (Q): CA 59.818 59.818 59.118 0.700 RESID 90 (Q): CB 28.256 28.256 28.248 0.008 RESID 90 (Q): H 7.922 7.922 8.015 -0.093 RESID 91 (I): N 117.875 117.875 120.011 -2.136 RESID 91 (I): HA 4.052 4.052 3.901 0.151 RESID 91 (I): CA 63.201 63.201 64.154 -0.953 RESID 91 (I): CB 37.613 37.613 38.297 -0.684 RESID 91 (I): H 7.532 7.532 7.362 0.170 RESID 92 (L): N 123.357 123.357 120.746 2.611 RESID 92 (L): HA 3.807 3.807 3.999 -0.192 RESID 92 (L): CA 59.171 59.171 58.378 0.793 RESID 92 (L): CB 41.205 41.205 41.926 -0.721 RESID 92 (L): H 8.481 8.481 8.219 0.262 RESID 93 (V): N 118.180 118.180 118.581 -0.401 RESID 93 (V): HA 3.873 3.873 3.914 -0.041 RESID 93 (V): CA 66.496 66.496 64.626 1.870 RESID 93 (V): CB 31.765 31.765 31.899 -0.134 RESID 93 (V): H 8.777 8.777 8.409 0.368 RESID 94 (S): N 118.471 118.471 115.662 2.809 RESID 94 (S): HA 4.226 4.226 4.308 -0.082 RESID 94 (S): CA 62.390 62.390 61.133 1.257 RESID 94 (S): CB 62.733 62.733 63.444 -0.711 RESID 94 (S): H 8.660 8.660 7.783 0.877 RESID 95 (S): N 112.698 112.698 114.357 -1.659 RESID 95 (S): HA 4.441 4.441 4.601 -0.160 RESID 95 (S): CA 59.301 59.301 57.451 1.850 RESID 95 (S): CB 65.935 65.935 63.575 2.360 RESID 95 (S): H 8.048 8.048 7.762 0.286 RESID 96 (G): N 110.277 110.277 109.480 0.797 RESID 96 (G): CA 45.968 45.968 46.132 -0.164 RESID 96 (G): H 7.955 7.955 7.324 0.631 RESID 97 (S): N 115.595 115.595 115.376 0.219 RESID 97 (S): HA 4.292 4.292 4.193 0.099 RESID 97 (S): CA 61.535 61.535 60.503 1.032 RESID 97 (S): CB 64.042 64.042 63.775 0.267 RESID 97 (S): H 8.216 8.216 7.983 0.233 RESID 98 (V): N 116.579 116.579 115.574 1.005 RESID 98 (V): HA 4.884 4.884 4.382 0.502 RESID 98 (V): CA 59.111 59.111 60.676 -1.565 RESID 98 (V): CB 35.051 35.051 34.698 0.353 RESID 98 (V): H 7.288 7.288 7.437 -0.149 RESID 99 (N): N 123.722 123.722 122.986 0.736 RESID 99 (N): HA 4.627 4.627 4.886 -0.259 RESID 99 (N): CA 51.838 51.838 51.743 0.095 RESID 99 (N): CB 40.676 40.676 40.745 -0.069 RESID 99 (N): H 9.179 9.179 8.514 0.665 RESID 100 (N): N 115.148 115.148 118.580 -3.432 RESID 100 (N): HA 4.292 4.292 4.825 -0.533 RESID 100 (N): CA 56.894 56.894 53.904 2.990 RESID 100 (N): CB 38.281 38.281 37.140 1.141 RESID 100 (N): H 8.667 8.667 8.758 -0.091 RESID 101 (N): N 115.201 115.201 117.130 -1.929 RESID 101 (N): HA 4.711 4.711 4.727 -0.016 RESID 101 (N): CA 55.306 55.306 55.233 0.073 RESID 101 (N): CB 39.256 39.256 39.332 -0.076 RESID 101 (N): H 8.471 8.471 8.287 0.184 RESID 102 (N): N 116.780 116.780 117.707 -0.927 RESID 102 (N): HA 5.124 5.124 4.864 0.261 RESID 102 (N): CA 51.950 51.950 53.375 -1.425 RESID 102 (N): CB 39.089 39.089 39.696 -0.607 RESID 102 (N): H 7.854 7.854 8.024 -0.170 RESID 103 (A): N 121.808 121.808 123.765 -1.957 RESID 103 (A): HA 3.747 3.747 3.881 -0.134 RESID 103 (A): CA 57.058 57.058 55.566 1.492 RESID 103 (A): CB 19.511 19.511 18.348 1.163 RESID 103 (A): H 7.447 7.447 7.921 -0.474 RESID 104 (K): N 114.873 114.873 116.936 -2.063 RESID 104 (K): HA 3.992 3.992 3.880 0.112 RESID 104 (K): CA 60.284 60.284 59.026 1.258 RESID 104 (K): CB 32.322 32.322 31.641 0.681 RESID 104 (K): H 8.344 8.344 8.559 -0.215 RESID 105 (Q): N 120.720 120.720 119.878 0.842 RESID 105 (Q): HA 4.094 4.094 4.119 -0.025 RESID 105 (Q): CA 59.137 59.137 59.715 -0.578 RESID 105 (Q): CB 28.339 28.339 28.663 -0.324 RESID 105 (Q): H 7.892 7.892 7.396 0.496 RESID 106 (V): N 120.556 120.556 120.550 0.006 RESID 106 (V): HA 3.567 3.567 3.728 -0.161 RESID 106 (V): CA 66.496 66.496 64.953 1.543 RESID 106 (V): CB 31.848 31.848 31.238 0.610 RESID 106 (V): H 8.693 8.693 8.699 -0.006 RESID 107 (A): N 119.655 119.655 121.287 -1.632 RESID 107 (A): HA 3.813 3.813 3.973 -0.160 RESID 107 (A): CA 55.884 55.884 55.439 0.445 RESID 107 (A): CB 18.174 18.174 17.832 0.342 RESID 107 (A): H 8.750 8.750 8.044 0.706 RESID 108 (S): N 115.469 115.469 113.918 1.551 RESID 108 (S): HA 4.304 4.304 4.254 0.050 RESID 108 (S): CA 61.950 61.950 61.035 0.916 RESID 108 (S): CB 63.290 63.290 63.309 -0.019 RESID 108 (S): H 8.162 8.162 7.730 0.432 RESID 109 (T): N 119.201 119.201 120.298 -1.097 RESID 109 (T): HA 4.052 4.052 4.033 0.019 RESID 109 (T): CA 67.195 67.195 66.713 0.482 RESID 109 (T): CB 68.832 68.832 68.950 -0.118 RESID 109 (T): H 8.218 8.218 8.166 0.052 RESID 110 (L): N 122.329 122.329 122.499 -0.170 RESID 110 (L): HA 3.920 3.920 3.923 -0.003 RESID 110 (L): CA 59.025 59.025 58.889 0.136 RESID 110 (L): CB 43.211 43.211 41.937 1.274 RESID 110 (L): H 9.083 9.083 8.567 0.516 RESID 111 (S): N 113.018 113.018 113.671 -0.653 RESID 111 (S): HA 3.747 3.747 4.080 -0.333 RESID 111 (S): CA 63.848 63.848 61.847 2.001 RESID 111 (S): CB 63.958 63.958 62.579 1.379 RESID 111 (S): H 8.052 8.052 7.917 0.135 RESID 112 (E): N 122.329 122.329 122.969 -0.640 RESID 112 (E): HA 3.741 3.741 4.014 -0.273 RESID 112 (E): CA 60.431 60.431 59.609 0.822 RESID 112 (E): CB 29.199 29.199 29.498 -0.300 RESID 112 (E): H 8.358 8.358 8.102 0.256 RESID 113 (N): N 113.629 113.629 118.021 -4.392 RESID 113 (N): HA 4.375 4.375 4.572 -0.197 RESID 113 (N): CA 57.523 57.523 56.420 1.103 RESID 113 (N): CB 40.788 40.788 39.212 1.576 RESID 113 (N): H 7.265 7.265 8.470 -1.205 RESID 114 (L): N 118.054 118.054 123.264 -5.210 RESID 114 (L): HA 3.944 3.944 4.135 -0.191 RESID 114 (L): CA 58.619 58.619 58.396 0.223 RESID 114 (L): CB 43.489 43.489 42.148 1.341 RESID 114 (L): H 8.417 8.417 8.606 -0.189 RESID 115 (V): N 115.990 115.990 118.603 -2.613 RESID 115 (V): HA 3.561 3.561 3.596 -0.035 RESID 115 (V): CA 67.730 67.730 66.047 1.683 RESID 115 (V): CB 31.820 31.820 31.810 0.010 RESID 115 (V): H 8.051 8.051 8.576 -0.525 RESID 116 (R): N 116.541 116.541 119.942 -3.401 RESID 116 (R): HA 3.771 3.771 3.969 -0.198 RESID 116 (R): CA 60.552 60.552 59.756 0.796 RESID 116 (R): CB 30.790 30.790 30.015 0.775 RESID 116 (R): H 7.799 7.799 7.491 0.308 RESID 117 (E): N 116.013 116.013 119.787 -3.774 RESID 117 (E): HA 4.627 4.627 4.131 0.496 RESID 117 (E): CA 57.593 57.593 58.974 -1.381 RESID 117 (E): CB 28.952 28.952 29.137 -0.185 RESID 117 (E): H 8.089 8.089 8.264 -0.174 RESID 118 (M): N 120.497 120.497 119.116 1.381 RESID 118 (M): HA 4.046 4.046 4.278 -0.232 RESID 118 (M): CA 60.845 60.845 59.535 1.310 RESID 118 (M): CB 34.132 34.132 32.583 1.550 RESID 118 (M): H 8.751 8.751 8.619 0.132 RESID 119 (A): N 119.171 119.171 121.637 -2.466 RESID 119 (A): HA 3.819 3.819 3.988 -0.169 RESID 119 (A): CA 55.979 55.979 55.243 0.736 RESID 119 (A): CB 18.954 18.954 18.292 0.662 RESID 119 (A): H 7.903 7.903 7.947 -0.044 RESID 120 (N): N 115.223 115.223 116.972 -1.749 RESID 120 (N): HA 4.465 4.465 4.443 0.022 RESID 120 (N): CA 56.480 56.480 56.312 0.168 RESID 120 (N): CB 38.922 38.922 38.382 0.540 RESID 120 (N): H 7.687 7.687 7.913 -0.226 RESID 121 (T): N 117.264 117.264 116.054 1.210 RESID 121 (T): HA 3.956 3.956 4.094 -0.138 RESID 121 (T): CA 67.074 67.074 65.948 1.126 RESID 121 (T): CB 68.247 68.247 68.814 -0.567 RESID 121 (T): H 8.726 8.726 8.118 0.608 RESID 122 (A): N 123.581 123.581 124.862 -1.281 RESID 122 (A): HA 3.956 3.956 4.238 -0.282 RESID 122 (A): CA 55.824 55.824 54.941 0.883 RESID 122 (A): CB 16.782 16.782 18.205 -1.423 RESID 122 (A): H 8.955 8.955 8.091 0.864 RESID 123 (R): N 116.698 116.698 117.166 -0.468 RESID 123 (R): HA 4.190 4.190 4.043 0.147 RESID 123 (R): CA 59.732 59.732 59.274 0.458 RESID 123 (R): CB 30.233 30.233 29.925 0.308 RESID 123 (R): H 7.439 7.439 7.961 -0.522 RESID 124 (R): N 119.231 119.231 117.350 1.881 RESID 124 (R): HA 4.082 4.082 4.036 0.046 RESID 124 (R): CA 58.240 58.240 57.730 0.511 RESID 124 (R): CB 29.314 29.314 29.713 -0.399 RESID 124 (R): H 7.669 7.669 7.445 0.224 RESID 125 (Y): N 118.650 118.650 117.525 1.125 RESID 125 (Y): HA 4.567 4.567 4.717 -0.150 RESID 125 (Y): CA 57.748 57.748 56.462 1.286 RESID 125 (Y): CB 38.059 38.059 37.303 0.756 RESID 125 (Y): H 7.606 7.606 7.546 0.060 RESID 126 (R): N 110.322 110.322 117.093 -6.771 RESID 126 (R): HA 3.789 3.789 4.100 -0.311 RESID 126 (R): CA 57.860 57.860 57.333 0.527 RESID 126 (R): CB 27.866 27.866 28.761 -0.895 RESID 126 (R): H 7.657 7.657 7.827 -0.170 RESID 127 (V): N 120.877 120.877 117.686 3.191 RESID 127 (V): HA 4.004 4.004 4.268 -0.264 RESID 127 (V): CA 62.105 62.105 60.641 1.464 RESID 127 (V): CB 31.681 31.681 31.162 0.519 RESID 127 (V): H 7.601 7.601 8.010 -0.409 RESID 128 (N): N 125.726 125.726 120.326 5.400 RESID 128 (N): HA 4.663 4.663 4.545 0.118 RESID 128 (N): CA 52.787 52.787 53.505 -0.718 RESID 128 (N): CB 39.476 39.476 39.426 0.050 RESID 128 (N): H 8.604 8.604 7.892 0.712 RESID 129 (V): N 126.963 126.963 123.784 3.179 RESID 129 (V): HA 4.286 4.286 4.363 -0.077 RESID 129 (V): CA 59.637 59.637 58.769 0.868 RESID 129 (V): CB 33.101 33.101 35.021 -1.920 RESID 129 (V): H 8.223 8.223 8.103 0.120 RESID 130 (P): HA 4.435 4.435 4.615 -0.180 RESID 130 (P): CA 63.045 63.045 62.654 0.391 RESID 130 (P): CB 32.795 32.795 32.865 -0.070 RESID 131 (E): N 125.786 125.786 124.420 1.366 RESID 131 (E): HA 3.944 3.944 3.883 0.061 RESID 131 (E): CA 60.431 60.431 59.597 0.834 RESID 131 (E): CB 29.147 29.147 29.096 0.051 RESID 131 (E): H 9.135 9.135 9.069 0.066 RESID 132 (A): N 119.640 119.640 120.150 -0.510 RESID 132 (A): HA 4.183 4.183 4.201 -0.018 RESID 132 (A): CA 55.341 55.341 54.647 0.694 RESID 132 (A): CB 18.314 18.314 18.297 0.017 RESID 132 (A): H 9.105 9.105 8.286 0.819 RESID 133 (S): N 114.523 114.523 114.200 0.323 RESID 133 (S): HA 4.328 4.328 4.274 0.054 RESID 133 (S): CA 61.673 61.673 60.776 0.897 RESID 133 (S): CB 62.621 62.621 63.836 -1.215 RESID 133 (S): H 7.417 7.417 7.897 -0.480 RESID 134 (V): N 124.609 124.609 121.894 2.715 RESID 134 (V): HA 3.495 3.495 3.701 -0.206 RESID 134 (V): CA 66.867 66.867 66.080 0.787 RESID 134 (V): CB 31.514 31.514 31.184 0.330 RESID 134 (V): H 7.731 7.731 7.966 -0.235 RESID 135 (Q): N 118.590 118.590 118.926 -0.336 RESID 135 (Q): HA 3.932 3.932 3.920 0.012 RESID 135 (Q): CA 59.154 59.154 59.123 0.031 RESID 135 (Q): CB 27.810 27.810 27.427 0.383 RESID 135 (Q): H 8.247 8.247 8.258 -0.011 RESID 136 (A): N 121.867 121.867 121.541 0.326 RESID 136 (A): HA 4.184 4.184 4.076 0.108 RESID 136 (A): CA 55.229 55.229 54.901 0.327 RESID 136 (A): CB 17.924 17.924 17.634 0.290 RESID 136 (A): H 7.617 7.617 7.703 -0.086 RESID 137 (D): N 121.450 121.450 119.134 2.316 RESID 137 (D): HA 4.423 4.423 4.418 0.005 RESID 137 (D): CA 57.480 57.480 57.354 0.126 RESID 137 (D): CB 41.735 41.735 40.228 1.507 RESID 137 (D): H 8.097 8.097 7.431 0.666 RESID 138 (V): N 121.018 121.018 119.681 1.337 RESID 138 (V): HA 3.543 3.543 3.684 -0.141 RESID 138 (V): CA 67.644 67.644 66.647 0.997 RESID 138 (V): CB 31.625 31.625 31.382 0.243 RESID 138 (V): H 8.630 8.630 8.117 0.513 RESID 139 (S): N 117.279 117.279 116.297 0.982 RESID 139 (S): HA 4.087 4.087 4.363 -0.276 RESID 139 (S): CA 62.191 62.191 62.214 -0.023 RESID 139 (S): CB 62.996 62.996 63.319 -0.323 RESID 139 (S): H 8.146 8.146 8.045 0.101 RESID 140 (L): N 123.402 123.402 122.632 0.770 RESID 140 (L): HA 4.184 4.184 4.221 -0.037 RESID 140 (L): CA 59.025 59.025 58.141 0.884 RESID 140 (L): CB 42.459 42.459 42.083 0.376 RESID 140 (L): H 8.283 8.283 7.890 0.393 RESID 141 (V): N 112.944 112.944 115.687 -2.743 RESID 141 (V): HA 3.956 3.956 3.715 0.241 RESID 141 (V): CA 66.169 66.169 66.182 -0.013 RESID 141 (V): CB 30.762 30.762 30.582 0.180 RESID 141 (V): H 8.969 8.969 8.204 0.765 RESID 142 (T): N 114.612 114.612 113.864 0.748 RESID 142 (T): HA 4.160 4.160 4.041 0.119 RESID 142 (T): CA 65.668 65.668 66.352 -0.684 RESID 142 (T): CB 68.804 68.804 68.244 0.560 RESID 142 (T): H 8.134 8.134 7.952 0.182 RESID 143 (S): N 120.124 120.124 117.665 2.459 RESID 143 (S): HA 4.292 4.292 4.091 0.201 RESID 143 (S): CA 62.079 62.079 61.430 0.649 RESID 143 (S): CB 62.928 62.928 62.941 -0.013 RESID 143 (S): H 8.014 8.014 8.085 -0.071 RESID 144 (M): N 119.335 119.335 118.520 0.815 RESID 144 (M): HA 4.226 4.226 4.262 -0.036 RESID 144 (M): CA 59.189 59.189 58.797 0.392 RESID 144 (M): CB 33.826 33.826 32.515 1.311 RESID 144 (M): H 8.172 8.172 7.785 0.387 RESID 145 (T): N 107.737 107.737 113.349 -5.612 RESID 145 (T): HA 4.052 4.052 4.116 -0.064 RESID 145 (T): CA 64.659 64.659 65.705 -1.046 RESID 145 (T): CB 69.138 69.138 68.655 0.483 RESID 145 (T): H 7.985 7.985 7.775 0.210 RESID 146 (S): N 113.986 113.986 116.909 -2.923 RESID 146 (S): HA 4.393 4.393 4.201 0.192 RESID 146 (S): CA 60.975 60.975 61.788 -0.813 RESID 146 (S): CB 63.847 63.847 63.462 0.385 RESID 146 (S): H 7.802 7.802 8.300 -0.498 RESID 147 (T): N 109.308 109.308 110.210 -0.902 RESID 147 (T): HA 4.405 4.405 4.526 -0.121 RESID 147 (T): CA 61.259 61.259 60.154 1.105 RESID 147 (T): CB 69.556 69.556 69.342 0.214 RESID 147 (T): H 7.206 7.206 7.321 -0.115 RESID 148 (F): N 122.746 122.746 124.556 -1.810 RESID 148 (F): HA 4.441 4.441 4.654 -0.213 RESID 148 (F): CA 58.913 58.913 57.998 0.915 RESID 148 (F): CB 39.952 39.952 39.814 0.138 RESID 148 (F): H 7.299 7.299 8.307 -1.008 RESID 149 (V): N 124.892 124.892 128.725 -3.833 RESID 149 (V): HA 3.938 3.938 3.998 -0.060 RESID 149 (V): CA 61.233 61.233 60.380 0.853 RESID 149 (V): CB 34.410 34.410 33.674 0.736 RESID 149 (V): H 7.759 7.759 8.216 -0.457 RESID 150 (I): N 124.892 124.892 128.155 -3.263 RESID 150 (I): HA 4.015 4.015 4.016 -0.001 RESID 150 (I): CA 60.655 60.655 61.127 -0.472 RESID 150 (I): CB 38.755 38.755 37.417 1.338 RESID 150 (I): H 8.120 8.120 8.331 -0.210 RESID 151 (S): N 121.942 121.942 125.167 -3.225 RESID 151 (S): HA 4.483 4.483 4.388 0.095 RESID 151 (S): CA 58.136 58.136 58.319 -0.182 RESID 151 (S): CB 64.264 64.264 62.103 2.160 RESID 151 (S): H 8.746 8.746 8.705 0.041 RESID 152 (S): HA 4.453 4.453 4.936 -0.483 RESID 152 (S): CA 58.481 58.481 56.435 2.046 RESID 152 (S): CB 64.188 64.188 65.299 -1.111 RESID 153 (Q): N 122.081 122.081 125.649 -3.568 RESID 153 (Q): HA 4.325 4.325 3.966 0.359 RESID 153 (Q): CA 56.104 56.104 58.576 -2.472 RESID 153 (Q): CB 29.322 29.322 28.860 0.462 RESID 153 (Q): H 8.404 8.404 8.786 -0.382 RESID 154 (T): HA 4.345 4.345 4.374 -0.029 RESID 154 (T): CA 62.036 62.036 61.270 0.766 RESID 154 (T): CB 69.806 69.806 67.341 2.465 RESID 155 (S): N 118.158 118.158 119.213 -1.055 RESID 155 (S): HA 4.465 4.465 4.553 -0.088 RESID 155 (S): CA 58.447 58.447 57.755 0.692 RESID 155 (S): CB 64.069 64.069 63.668 0.401 RESID 155 (S): H 8.275 8.275 8.042 0.233 RESID 156 (V): N 121.614 121.614 123.742 -2.128 RESID 156 (V): HA 4.094 4.094 4.191 -0.097 RESID 156 (V): CA 62.553 62.553 62.382 0.171 RESID 156 (V): CB 32.823 32.823 32.540 0.283 RESID 156 (V): H 8.103 8.103 7.963 0.140 RESID 157 (Q): N 123.938 123.938 128.660 -4.722 RESID 157 (Q): HA 4.310 4.310 4.417 -0.107 RESID 157 (Q): CA 55.867 55.867 55.385 0.482 RESID 157 (Q): CB 29.370 29.370 29.061 0.309 RESID 157 (Q): H 8.371 8.371 8.852 -0.481 RESID 158 (M): N 122.300 122.300 118.718 3.582 RESID 158 (M): HA 4.470 4.470 4.250 0.220 RESID 158 (M): CA 55.720 55.720 55.406 0.314 RESID 158 (M): CB 32.959 32.959 32.148 0.811 RESID 158 (M): H 8.425 8.425 8.123 0.302 RESID 159 (G): N 110.605 110.605 109.781 0.824 RESID 159 (G): CA 45.689 45.689 45.281 0.408 RESID 159 (G): H 8.396 8.396 8.286 0.110 N HA C CA CB H RESID 2 (G): 0.872 ----- ----- 0.617 ----- 0.581 RESID 3 (S): -2.022 0.424 ----- 0.562 0.674 0.078 RESID 4 (L): -3.067 -0.196 ----- 1.746 -0.391 -0.362 RESID 5 (G): 20.753 ----- ----- -0.263 ----- 0.624 RESID 6 (D): 2.094 -0.083 ----- 0.419 0.303 0.242 RESID 7 (Q): 0.226 0.004 ----- 0.550 0.092 0.753 RESID 8 (L): 0.527 -0.015 ----- -0.458 1.219 0.909 RESID 9 (T): 3.135 -0.487 ----- 2.293 -0.247 -0.433 RESID 10 (S): -4.022 0.021 ----- -0.857 -0.203 -0.467 RESID 11 (T): 0.168 -0.170 ----- 1.042 -0.049 -0.069 RESID 12 (L): -1.836 0.048 ----- -0.040 1.167 -0.099 RESID 13 (A): -1.217 -0.199 ----- 0.741 -0.695 0.106 RESID 14 (S): 0.337 -0.049 ----- -0.295 0.091 0.566 RESID 15 (A): -1.925 0.066 ----- 0.168 -0.180 -0.340 RESID 16 (L): -5.833 -0.213 ----- 0.612 0.549 -0.068 RESID 17 (T): 2.741 -0.729 ----- 2.084 -0.030 0.135 RESID 18 (K): -2.255 -0.384 ----- 1.743 1.572 -0.611 RESID 19 (T): -5.332 -0.844 ----- 1.536 -1.625 0.092 RESID 20 (N): 0.971 -0.068 ----- 0.800 1.340 2.734 RESID 21 (T): 3.047 -0.344 ----- 2.432 1.329 1.721 RESID 22 (L): 0.041 -0.565 ----- 1.227 -1.438 -0.327 RESID 23 (K): 0.530 -0.103 ----- 0.971 -0.307 -0.661 RESID 24 (A): -0.119 0.041 ----- -0.601 0.134 -0.023 RESID 25 (V): 4.094 -0.324 ----- 1.895 0.223 0.375 RESID 26 (S): -3.199 -0.296 ----- 0.815 -0.039 0.043 RESID 27 (A): -1.483 -0.053 ----- 0.088 0.252 0.266 RESID 28 (S): -0.741 0.006 ----- 0.250 0.720 -0.133 RESID 29 (K): -2.714 -0.092 ----- 0.331 -0.080 0.333 RESID 30 (P): ----- 0.096 ----- -1.164 -1.312 ----- RESID 31 (S): 4.518 -0.212 ----- 0.296 0.037 0.573 RESID 32 (A): -1.916 0.273 ----- 1.414 0.225 0.179 RESID 33 (N): -5.463 -0.175 ----- 0.446 -0.106 -0.271 RESID 34 (V): 7.487 -0.503 ----- 2.149 0.234 0.162 RESID 35 (A): -0.838 -0.260 ----- 0.848 -0.255 0.180 RESID 36 (V): -2.373 -0.369 ----- 1.097 0.841 0.960 RESID 37 (A): 2.639 -0.182 ----- 1.123 -0.476 0.430 RESID 38 (I): -1.421 -0.267 ----- 0.638 1.223 0.260 RESID 39 (V): -3.069 -0.102 ----- 0.998 0.234 0.257 RESID 40 (T): -2.110 -0.099 ----- 0.656 0.272 0.824 RESID 41 (S): -2.048 0.142 ----- -0.445 0.370 -0.157 RESID 42 (G): -2.252 ----- ----- 1.201 ----- -0.128 RESID 43 (L): -0.913 -0.185 ----- -0.045 1.168 0.322 RESID 44 (K): -0.750 -0.126 ----- 0.627 0.140 0.296 RESID 45 (K): -1.550 0.108 ----- -0.568 0.250 -0.435 RESID 46 (A): -0.737 -0.247 ----- 0.495 1.652 0.025 RESID 47 (L): -1.033 -0.104 ----- 0.534 -1.218 0.709 RESID 48 (G): -0.619 ----- ----- -0.004 ----- -0.520 RESID 49 (A): 1.370 -0.143 ----- 0.392 -0.359 -0.194 RESID 50 (L): -0.666 -0.253 ----- 1.146 2.090 0.356 RESID 51 (R): -0.408 0.010 ----- -0.012 0.397 0.351 RESID 52 (I): 0.464 0.044 ----- -0.027 -0.820 -0.596 RESID 53 (N): -0.791 -0.053 ----- 0.384 -0.132 -0.153 RESID 54 (A): ----- -0.027 ----- 0.869 -0.043 ----- RESID 55 (G): 1.766 ----- ----- 0.005 ----- -0.333 RESID 56 (V): 3.394 -0.149 ----- 2.165 -0.014 0.385 RESID 57 (S): 0.625 -0.168 ----- 1.656 0.069 0.065 RESID 58 (S): -0.233 -0.048 ----- 0.931 -0.631 0.217 RESID 59 (Q): 1.759 -0.038 ----- 1.055 0.531 0.147 RESID 60 (L): -0.119 -0.116 ----- 2.160 1.105 0.449 RESID 61 (T): 2.256 -0.324 ----- 1.458 -0.499 0.979 RESID 62 (S): -0.899 0.038 ----- -0.132 -0.107 0.495 RESID 63 (A): 0.247 0.008 ----- 0.471 0.770 -0.018 RESID 64 (V): -0.318 0.078 ----- 0.065 0.707 0.200 RESID 65 (S): 0.810 -0.183 ----- 1.187 0.572 -0.021 RESID 66 (Q): -4.253 -0.158 ----- 0.458 0.577 0.171 RESID 67 (A): 0.352 0.050 ----- 0.533 0.714 -0.435 RESID 68 (V): 2.244 -0.251 ----- 1.336 0.230 1.188 RESID 69 (A): 3.195 -0.325 ----- 0.958 -0.401 0.545 RESID 70 (N): -3.052 -0.060 ----- -1.048 0.097 -0.580 RESID 71 (V): 3.808 -0.223 ----- 0.161 -0.470 -0.121 RESID 72 (R): -7.724 0.329 ----- -1.680 2.247 1.083 RESID 73 (P): ----- -0.220 ----- 0.987 -0.037 ----- RESID 74 (G): 3.124 ----- ----- 0.087 ----- 0.549 RESID 75 (S): 0.101 -0.233 ----- 4.018 -0.813 -0.414 RESID 76 (S): -0.552 0.175 ----- -0.302 -0.637 -0.147 RESID 77 (P): ----- -0.162 ----- 1.968 0.440 ----- RESID 78 (A): -4.245 0.212 ----- 0.054 0.362 -0.249 RESID 79 (V): 3.723 -0.159 ----- 0.878 1.451 0.222 RESID 80 (Y): -3.092 -0.221 ----- 1.233 2.083 -0.321 RESID 81 (A): -0.518 -0.220 ----- 0.619 2.546 0.955 RESID 82 (K): -1.553 -0.288 ----- 1.288 -0.202 0.081 RESID 83 (A): 0.482 -0.186 ----- -0.205 0.191 -0.959 RESID 84 (I): -5.879 -0.133 ----- 0.390 1.585 -0.013 RESID 85 (A): -2.834 -0.561 ----- 1.143 2.740 0.997 RESID 86 (A): -6.234 0.214 ----- 0.045 -0.935 -0.016 RESID 87 (P): ----- 0.084 ----- -0.111 -0.400 ----- RESID 88 (S): -5.663 -0.454 ----- 0.220 -0.395 -1.359 RESID 89 (V): 0.446 -0.579 ----- 1.659 0.168 -0.301 RESID 90 (Q): -1.503 -0.264 ----- 0.700 0.008 -0.093 RESID 91 (I): -2.136 0.151 ----- -0.953 -0.684 0.170 RESID 92 (L): 2.611 -0.192 ----- 0.793 -0.721 0.262 RESID 93 (V): -0.401 -0.041 ----- 1.870 -0.134 0.368 RESID 94 (S): 2.809 -0.082 ----- 1.257 -0.711 0.877 RESID 95 (S): -1.659 -0.160 ----- 1.850 2.360 0.286 RESID 96 (G): 0.797 ----- ----- -0.164 ----- 0.631 RESID 97 (S): 0.219 0.099 ----- 1.032 0.267 0.233 RESID 98 (V): 1.005 0.502 ----- -1.565 0.353 -0.149 RESID 99 (N): 0.736 -0.259 ----- 0.095 -0.069 0.665 RESID 100 (N): -3.432 -0.533 ----- 2.990 1.141 -0.091 RESID 101 (N): -1.929 -0.016 ----- 0.073 -0.076 0.184 RESID 102 (N): -0.927 0.261 ----- -1.425 -0.607 -0.170 RESID 103 (A): -1.957 -0.134 ----- 1.492 1.163 -0.474 RESID 104 (K): -2.063 0.112 ----- 1.258 0.681 -0.215 RESID 105 (Q): 0.842 -0.025 ----- -0.578 -0.324 0.496 RESID 106 (V): 0.006 -0.161 ----- 1.543 0.610 -0.006 RESID 107 (A): -1.632 -0.160 ----- 0.445 0.342 0.706 RESID 108 (S): 1.551 0.050 ----- 0.916 -0.019 0.432 RESID 109 (T): -1.097 0.019 ----- 0.482 -0.118 0.052 RESID 110 (L): -0.170 -0.003 ----- 0.136 1.274 0.516 RESID 111 (S): -0.653 -0.333 ----- 2.001 1.379 0.135 RESID 112 (E): -0.640 -0.273 ----- 0.822 -0.300 0.256 RESID 113 (N): -4.392 -0.197 ----- 1.103 1.576 -1.205 RESID 114 (L): -5.210 -0.191 ----- 0.223 1.341 -0.189 RESID 115 (V): -2.613 -0.035 ----- 1.683 0.010 -0.525 RESID 116 (R): -3.401 -0.198 ----- 0.796 0.775 0.308 RESID 117 (E): -3.774 0.496 ----- -1.381 -0.185 -0.174 RESID 118 (M): 1.381 -0.232 ----- 1.310 1.550 0.132 RESID 119 (A): -2.466 -0.169 ----- 0.736 0.662 -0.044 RESID 120 (N): -1.749 0.022 ----- 0.168 0.540 -0.226 RESID 121 (T): 1.210 -0.138 ----- 1.126 -0.567 0.608 RESID 122 (A): -1.281 -0.282 ----- 0.883 -1.423 0.864 RESID 123 (R): -0.468 0.147 ----- 0.458 0.308 -0.522 RESID 124 (R): 1.881 0.046 ----- 0.511 -0.399 0.224 RESID 125 (Y): 1.125 -0.150 ----- 1.286 0.756 0.060 RESID 126 (R): -6.771 -0.311 ----- 0.527 -0.895 -0.170 RESID 127 (V): 3.191 -0.264 ----- 1.464 0.519 -0.409 RESID 128 (N): 5.400 0.118 ----- -0.718 0.050 0.712 RESID 129 (V): 3.179 -0.077 ----- 0.868 -1.920 0.120 RESID 130 (P): ----- -0.180 ----- 0.391 -0.070 ----- RESID 131 (E): 1.366 0.061 ----- 0.834 0.051 0.066 RESID 132 (A): -0.510 -0.018 ----- 0.694 0.017 0.819 RESID 133 (S): 0.323 0.054 ----- 0.897 -1.215 -0.480 RESID 134 (V): 2.715 -0.206 ----- 0.787 0.330 -0.235 RESID 135 (Q): -0.336 0.012 ----- 0.031 0.383 -0.011 RESID 136 (A): 0.326 0.108 ----- 0.327 0.290 -0.086 RESID 137 (D): 2.316 0.005 ----- 0.126 1.507 0.666 RESID 138 (V): 1.337 -0.141 ----- 0.997 0.243 0.513 RESID 139 (S): 0.982 -0.276 ----- -0.023 -0.323 0.101 RESID 140 (L): 0.770 -0.037 ----- 0.884 0.376 0.393 RESID 141 (V): -2.743 0.241 ----- -0.013 0.180 0.765 RESID 142 (T): 0.748 0.119 ----- -0.684 0.560 0.182 RESID 143 (S): 2.459 0.201 ----- 0.649 -0.013 -0.071 RESID 144 (M): 0.815 -0.036 ----- 0.392 1.311 0.387 RESID 145 (T): -5.612 -0.064 ----- -1.046 0.483 0.210 RESID 146 (S): -2.923 0.192 ----- -0.813 0.385 -0.498 RESID 147 (T): -0.902 -0.121 ----- 1.105 0.214 -0.115 RESID 148 (F): -1.810 -0.213 ----- 0.915 0.138 -1.008 RESID 149 (V): -3.833 -0.060 ----- 0.853 0.736 -0.457 RESID 150 (I): -3.263 -0.001 ----- -0.472 1.338 -0.210 RESID 151 (S): -3.225 0.095 ----- -0.182 2.160 0.041 RESID 152 (S): ----- -0.483 ----- 2.046 -1.111 ----- RESID 153 (Q): -3.568 0.359 ----- -2.472 0.462 -0.382 RESID 154 (T): ----- -0.029 ----- 0.766 2.465 ----- RESID 155 (S): -1.055 -0.088 ----- 0.692 0.401 0.233 RESID 156 (V): -2.128 -0.097 ----- 0.171 0.283 0.140 RESID 157 (Q): -4.722 -0.107 ----- 0.482 0.309 -0.481 RESID 158 (M): 3.582 0.220 ----- 0.314 0.811 0.302 RESID 159 (G): 0.824 ----- ----- 0.408 ----- 0.110 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 150 Average Difference: 0.467 +/- 3.132 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 166 Average Difference: 0.071 +/- 0.239 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: 1.083 ppm Count: 159 Average Difference: -0.598 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 151 Average Difference: -0.288 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 150 Average Difference: -0.122 +/- 0.519 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 3.933 0.484 RESID 1 (S): CA 58.904 58.904 58.824 0.080 RESID 1 (S): CB 64.069 64.069 61.979 2.090 RESID 2 (G): N 110.955 110.955 106.123 4.832 RESID 2 (G): CA 45.689 45.689 45.065 0.624 RESID 2 (G): H 8.620 8.620 8.995 -0.375 RESID 3 (S): N 116.638 116.638 114.054 2.584 RESID 3 (S): HA 4.495 4.495 4.098 0.397 RESID 3 (S): CA 58.386 58.386 58.228 0.158 RESID 3 (S): CB 64.877 64.877 62.399 2.478 RESID 3 (S): H 8.459 8.459 8.071 0.388 RESID 4 (L): N 123.760 123.760 124.971 -1.211 RESID 4 (L): HA 4.094 4.094 4.268 -0.174 RESID 4 (L): CA 58.973 58.973 57.942 1.031 RESID 4 (L): CB 41.594 41.594 42.043 -0.449 RESID 4 (L): H 8.700 8.700 8.921 -0.221 RESID 5 (G): N 126.963 126.963 104.453 22.510 RESID 5 (G): CA 46.887 46.887 47.138 -0.251 RESID 5 (G): H 8.814 8.814 8.533 0.281 RESID 6 (D): N 125.167 125.167 123.503 1.664 RESID 6 (D): HA 4.369 4.369 4.604 -0.235 RESID 6 (D): CA 57.972 57.972 56.835 1.137 RESID 6 (D): CB 40.957 40.957 40.583 0.374 RESID 6 (D): H 8.119 8.119 8.085 0.034 RESID 7 (Q): N 119.521 119.521 120.104 -0.583 RESID 7 (Q): HA 4.160 4.160 4.021 0.139 RESID 7 (Q): CA 59.404 59.404 59.011 0.393 RESID 7 (Q): CB 29.199 29.199 29.049 0.150 RESID 7 (Q): H 8.398 8.398 8.116 0.282 RESID 8 (L): N 121.234 121.234 120.140 1.094 RESID 8 (L): HA 3.801 3.801 3.875 -0.074 RESID 8 (L): CA 57.722 57.722 58.403 -0.680 RESID 8 (L): CB 42.403 42.403 41.268 1.135 RESID 8 (L): H 9.087 9.087 8.275 0.812 RESID 9 (T): N 116.094 116.094 112.231 3.863 RESID 9 (T): HA 3.513 3.513 3.951 -0.438 RESID 9 (T): CA 68.886 68.886 66.297 2.589 RESID 9 (T): CB 67.968 67.968 68.463 -0.495 RESID 9 (T): H 8.188 8.188 8.078 0.110 RESID 10 (S): N 115.044 115.044 118.843 -3.799 RESID 10 (S): HA 4.154 4.154 4.143 0.011 RESID 10 (S): CA 61.898 61.898 62.725 -0.827 RESID 10 (S): CB 62.900 62.900 62.932 -0.032 RESID 10 (S): H 7.801 7.801 8.446 -0.645 RESID 11 (T): N 119.022 119.022 119.382 -0.360 RESID 11 (T): HA 3.920 3.920 3.944 -0.024 RESID 11 (T): CA 67.747 67.747 67.015 0.732 RESID 11 (T): CB 68.804 68.804 68.586 0.218 RESID 11 (T): H 8.147 8.147 8.252 -0.105 RESID 12 (L): N 120.609 120.609 122.383 -1.774 RESID 12 (L): HA 3.890 3.890 3.926 -0.036 RESID 12 (L): CA 58.265 58.265 58.189 0.076 RESID 12 (L): CB 42.598 42.598 41.540 1.058 RESID 12 (L): H 8.368 8.368 8.442 -0.074 RESID 13 (A): N 119.231 119.231 120.388 -1.157 RESID 13 (A): HA 3.816 3.816 3.989 -0.173 RESID 13 (A): CA 55.729 55.729 54.945 0.784 RESID 13 (A): CB 17.422 17.422 18.078 -0.656 RESID 13 (A): H 8.755 8.755 8.501 0.254 RESID 14 (S): N 116.251 116.251 115.855 0.396 RESID 14 (S): HA 4.052 4.052 4.087 -0.035 RESID 14 (S): CA 62.079 62.079 62.335 -0.256 RESID 14 (S): CB 63.111 63.111 62.964 0.147 RESID 14 (S): H 8.318 8.318 7.667 0.651 RESID 15 (A): N 121.629 121.629 123.690 -2.061 RESID 15 (A): HA 4.166 4.166 4.083 0.083 RESID 15 (A): CA 54.918 54.918 54.749 0.169 RESID 15 (A): CB 18.397 18.397 18.550 -0.153 RESID 15 (A): H 7.943 7.943 8.249 -0.306 RESID 16 (L): N 112.541 112.541 118.239 -5.698 RESID 16 (L): HA 3.885 3.885 4.077 -0.192 RESID 16 (L): CA 57.731 57.731 57.063 0.668 RESID 16 (L): CB 42.208 42.208 41.573 0.635 RESID 16 (L): H 8.083 8.083 8.156 -0.073 RESID 17 (T): N 116.527 116.527 113.184 3.343 RESID 17 (T): HA 3.388 3.388 4.140 -0.752 RESID 17 (T): CA 67.972 67.972 65.517 2.455 RESID 17 (T): CB 68.860 68.860 68.996 -0.136 RESID 17 (T): H 8.044 8.044 7.756 0.288 RESID 18 (K): N 115.841 115.841 118.125 -2.284 RESID 18 (K): HA 4.142 4.142 4.543 -0.401 RESID 18 (K): CA 56.859 56.859 55.123 1.736 RESID 18 (K): CB 34.271 34.271 32.763 1.508 RESID 18 (K): H 6.810 6.810 7.464 -0.654 RESID 19 (T): N 108.482 108.482 113.914 -5.432 RESID 19 (T): HA 4.088 4.088 4.872 -0.784 RESID 19 (T): CA 61.656 61.656 60.110 1.546 RESID 19 (T): CB 70.168 70.168 71.659 -1.491 RESID 19 (T): H 7.419 7.419 7.291 0.128 RESID 20 (N): N 126.031 126.031 125.313 0.718 RESID 20 (N): HA 4.304 4.304 4.335 -0.031 RESID 20 (N): CA 57.247 57.247 56.708 0.540 RESID 20 (N): CB 39.033 39.033 37.789 1.244 RESID 20 (N): H 11.715 11.715 9.095 2.620 RESID 21 (T): N 119.223 119.223 116.552 2.671 RESID 21 (T): HA 3.723 3.723 4.097 -0.374 RESID 21 (T): CA 68.803 68.803 65.902 2.901 RESID 21 (T): CB 70.168 70.168 68.811 1.357 RESID 21 (T): H 10.495 10.495 9.037 1.458 RESID 22 (L): N 119.484 119.484 120.407 -0.923 RESID 22 (L): HA 3.920 3.920 4.434 -0.514 RESID 22 (L): CA 57.360 57.360 56.346 1.014 RESID 22 (L): CB 40.983 40.983 42.107 -1.124 RESID 22 (L): H 7.908 7.908 8.307 -0.399 RESID 23 (K): N 121.033 121.033 120.242 0.791 RESID 23 (K): HA 3.843 3.843 3.938 -0.095 RESID 23 (K): CA 61.078 61.078 60.079 0.999 RESID 23 (K): CB 32.210 32.210 32.441 -0.231 RESID 23 (K): H 7.968 7.968 8.536 -0.568 RESID 24 (A): N 121.376 121.376 121.707 -0.331 RESID 24 (A): HA 4.118 4.118 4.164 -0.046 RESID 24 (A): CA 54.892 54.892 55.456 -0.564 RESID 24 (A): CB 18.564 18.564 18.286 0.278 RESID 24 (A): H 8.239 8.239 8.371 -0.132 RESID 25 (V): N 118.009 118.009 114.966 3.043 RESID 25 (V): HA 3.244 3.244 3.661 -0.417 RESID 25 (V): CA 67.420 67.420 65.504 1.916 RESID 25 (V): CB 31.904 31.904 31.018 0.886 RESID 25 (V): H 7.972 7.972 7.542 0.430 RESID 26 (S): N 113.107 113.107 116.769 -3.662 RESID 26 (S): HA 3.645 3.645 3.926 -0.281 RESID 26 (S): CA 62.157 62.157 61.370 0.787 RESID 26 (S): CB 63.206 63.206 63.190 0.016 RESID 26 (S): H 8.092 8.092 8.138 -0.046 RESID 27 (A): N 122.069 122.069 123.377 -1.308 RESID 27 (A): HA 4.178 4.178 4.206 -0.028 RESID 27 (A): CA 54.504 54.504 54.352 0.152 RESID 27 (A): CB 18.676 18.676 18.220 0.456 RESID 27 (A): H 8.224 8.224 7.737 0.487 RESID 28 (S): N 111.990 111.990 113.583 -1.593 RESID 28 (S): HA 4.298 4.298 4.294 0.004 RESID 28 (S): CA 60.051 60.051 58.909 1.142 RESID 28 (S): CB 64.376 64.376 63.456 0.920 RESID 28 (S): H 7.441 7.441 7.633 -0.192 RESID 29 (K): N 116.653 116.653 120.138 -3.485 RESID 29 (K): HA 4.010 4.010 4.090 -0.080 RESID 29 (K): CA 56.859 56.859 56.559 0.300 RESID 29 (K): CB 30.957 30.957 31.303 -0.346 RESID 29 (K): H 7.725 7.725 7.556 0.169 RESID 30 (P): HA 4.501 4.501 4.382 0.119 RESID 30 (P): CA 62.709 62.709 63.919 -1.210 RESID 30 (P): CB 30.906 30.906 32.212 -1.306 RESID 31 (S): N 115.595 115.595 111.126 4.469 RESID 31 (S): HA 4.286 4.286 4.480 -0.194 RESID 31 (S): CA 57.739 57.739 57.480 0.259 RESID 31 (S): CB 64.515 64.515 64.241 0.274 RESID 31 (S): H 8.349 8.349 7.846 0.503 RESID 32 (A): N 124.266 124.266 125.888 -1.622 RESID 32 (A): HA 4.351 4.351 4.084 0.267 RESID 32 (A): CA 55.772 55.772 54.644 1.128 RESID 32 (A): CB 18.954 18.954 18.773 0.181 RESID 32 (A): H 9.039 9.039 8.865 0.174 RESID 33 (N): N 111.722 111.722 116.518 -4.796 RESID 33 (N): HA 4.274 4.274 4.480 -0.206 RESID 33 (N): CA 56.402 56.402 56.054 0.347 RESID 33 (N): CB 37.780 37.780 37.786 -0.007 RESID 33 (N): H 8.301 8.301 8.645 -0.344 RESID 34 (V): N 123.804 123.804 119.172 4.632 RESID 34 (V): HA 3.166 3.166 3.679 -0.513 RESID 34 (V): CA 66.634 66.634 64.199 2.435 RESID 34 (V): CB 31.347 31.347 31.529 -0.182 RESID 34 (V): H 7.376 7.376 7.466 -0.090 RESID 35 (A): N 122.314 122.314 122.922 -0.608 RESID 35 (A): HA 3.591 3.591 3.803 -0.212 RESID 35 (A): CA 56.255 56.255 55.434 0.820 RESID 35 (A): CB 18.063 18.063 18.250 -0.187 RESID 35 (A): H 8.558 8.558 8.537 0.021 RESID 36 (V): N 115.595 115.595 117.866 -2.271 RESID 36 (V): HA 3.316 3.316 3.637 -0.321 RESID 36 (V): CA 67.756 67.756 66.592 1.164 RESID 36 (V): CB 32.099 32.099 31.119 0.980 RESID 36 (V): H 8.507 8.507 7.589 0.918 RESID 37 (A): N 126.247 126.247 123.850 2.397 RESID 37 (A): HA 4.040 4.040 4.219 -0.179 RESID 37 (A): CA 56.048 56.048 54.974 1.074 RESID 37 (A): CB 18.091 18.091 18.603 -0.512 RESID 37 (A): H 7.801 7.801 7.343 0.458 RESID 38 (I): N 118.344 118.344 119.149 -0.805 RESID 38 (I): HA 3.561 3.561 3.831 -0.270 RESID 38 (I): CA 66.263 66.263 65.449 0.814 RESID 38 (I): CB 39.395 39.395 38.095 1.300 RESID 38 (I): H 8.305 8.305 8.134 0.171 RESID 39 (V): N 117.264 117.264 120.520 -3.256 RESID 39 (V): HA 3.573 3.573 3.733 -0.160 RESID 39 (V): CA 67.074 67.074 65.934 1.139 RESID 39 (V): CB 32.127 32.127 31.921 0.206 RESID 39 (V): H 8.331 8.331 8.199 0.132 RESID 40 (T): N 112.303 112.303 115.035 -2.732 RESID 40 (T): HA 3.831 3.831 3.918 -0.087 RESID 40 (T): CA 67.152 67.152 66.655 0.497 RESID 40 (T): CB 68.776 68.776 68.454 0.322 RESID 40 (T): H 9.029 9.029 8.456 0.573 RESID 41 (S): N 117.085 117.085 118.941 -1.856 RESID 41 (S): HA 4.274 4.274 4.112 0.162 RESID 41 (S): CA 62.182 62.182 62.703 -0.521 RESID 41 (S): CB 63.067 63.067 62.689 0.378 RESID 41 (S): H 7.599 7.599 7.838 -0.239 RESID 42 (G): N 107.258 107.258 109.443 -2.185 RESID 42 (G): CA 47.917 47.917 46.686 1.231 RESID 42 (G): H 7.599 7.599 7.572 0.027 RESID 43 (L): N 122.262 122.262 123.006 -0.744 RESID 43 (L): HA 3.914 3.914 3.896 0.018 RESID 43 (L): CA 57.782 57.782 57.946 -0.164 RESID 43 (L): CB 42.876 42.876 41.762 1.114 RESID 43 (L): H 8.595 8.595 8.462 0.133 RESID 44 (K): N 118.851 118.851 119.144 -0.293 RESID 44 (K): HA 3.855 3.855 4.110 -0.255 RESID 44 (K): CA 60.604 60.604 58.935 1.669 RESID 44 (K): CB 32.322 32.322 31.841 0.481 RESID 44 (K): H 8.589 8.589 8.428 0.161 RESID 45 (K): N 118.322 118.322 119.918 -1.596 RESID 45 (K): HA 4.160 4.160 4.035 0.125 RESID 45 (K): CA 58.326 58.326 59.098 -0.772 RESID 45 (K): CB 32.492 32.492 32.147 0.345 RESID 45 (K): H 7.189 7.189 7.678 -0.489 RESID 46 (A): N 121.301 121.301 122.365 -1.064 RESID 46 (A): HA 3.831 3.831 4.088 -0.257 RESID 46 (A): CA 55.539 55.539 55.101 0.438 RESID 46 (A): CB 20.152 20.152 18.502 1.650 RESID 46 (A): H 8.060 8.060 8.265 -0.205 RESID 47 (L): N 116.206 116.206 117.295 -1.089 RESID 47 (L): HA 3.902 3.902 3.999 -0.097 RESID 47 (L): CA 57.929 57.929 57.464 0.466 RESID 47 (L): CB 40.426 40.426 41.601 -1.175 RESID 47 (L): H 9.045 9.045 8.290 0.755 RESID 48 (G): N 106.001 106.001 106.678 -0.677 RESID 48 (G): CA 46.859 46.859 46.750 0.109 RESID 48 (G): H 7.739 7.739 8.195 -0.456 RESID 49 (A): N 125.570 125.570 124.097 1.473 RESID 49 (A): HA 4.178 4.178 4.358 -0.180 RESID 49 (A): CA 54.573 54.573 53.793 0.780 RESID 49 (A): CB 18.369 18.369 18.830 -0.461 RESID 49 (A): H 7.763 7.763 8.202 -0.439 RESID 50 (L): N 116.176 116.176 115.912 0.264 RESID 50 (L): HA 4.178 4.178 4.336 -0.158 RESID 50 (L): CA 54.961 54.961 53.735 1.226 RESID 50 (L): CB 44.213 44.213 42.014 2.199 RESID 50 (L): H 7.519 7.519 7.454 0.065 RESID 51 (R): N 115.327 115.327 115.475 -0.148 RESID 51 (R): HA 3.920 3.920 3.909 0.011 RESID 51 (R): CA 56.894 56.894 57.012 -0.118 RESID 51 (R): CB 27.559 27.559 27.396 0.163 RESID 51 (R): H 7.782 7.782 7.404 0.378 RESID 52 (I): N 118.612 118.612 118.038 0.574 RESID 52 (I): HA 4.052 4.052 3.957 0.095 RESID 52 (I): CA 59.465 59.465 60.225 -0.760 RESID 52 (I): CB 36.778 36.778 37.594 -0.816 RESID 52 (I): H 7.381 7.381 7.932 -0.551 RESID 53 (N): N 124.728 124.728 125.307 -0.579 RESID 53 (N): HA 4.435 4.435 4.476 -0.041 RESID 53 (N): CA 54.219 54.219 53.935 0.284 RESID 53 (N): CB 39.897 39.897 39.984 -0.087 RESID 53 (N): H 8.503 8.503 8.599 -0.096 RESID 54 (A): HA 4.064 4.064 4.098 -0.034 RESID 54 (A): CA 55.772 55.772 54.930 0.842 RESID 54 (A): CB 18.926 18.926 18.985 -0.059 RESID 55 (G): N 108.675 108.675 107.195 1.480 RESID 55 (G): CA 47.165 47.165 47.153 0.012 RESID 55 (G): H 8.479 8.479 8.786 -0.307 RESID 56 (V): N 124.251 124.251 120.902 3.349 RESID 56 (V): HA 3.687 3.687 3.867 -0.180 RESID 56 (V): CA 66.160 66.160 64.052 2.108 RESID 56 (V): CB 31.598 31.598 31.612 -0.014 RESID 56 (V): H 8.035 8.035 7.588 0.447 RESID 57 (S): N 115.290 115.290 114.842 0.448 RESID 57 (S): HA 3.992 3.992 4.185 -0.193 RESID 57 (S): CA 62.881 62.881 61.666 1.215 RESID 57 (S): CB 62.733 62.733 62.615 0.118 RESID 57 (S): H 8.551 8.551 8.503 0.048 RESID 58 (S): N 117.711 117.711 118.333 -0.622 RESID 58 (S): HA 4.238 4.238 4.347 -0.109 RESID 58 (S): CA 61.656 61.656 60.850 0.806 RESID 58 (S): CB 62.800 62.800 63.232 -0.432 RESID 58 (S): H 8.176 8.176 7.921 0.255 RESID 59 (Q): N 122.746 122.746 121.245 1.501 RESID 59 (Q): HA 4.046 4.046 4.141 -0.095 RESID 59 (Q): CA 59.249 59.249 58.331 0.918 RESID 59 (Q): CB 28.980 28.980 28.469 0.511 RESID 59 (Q): H 7.737 7.737 7.614 0.123 RESID 60 (L): N 121.748 121.748 121.765 -0.017 RESID 60 (L): HA 3.980 3.980 4.105 -0.125 RESID 60 (L): CA 60.483 60.483 58.382 2.101 RESID 60 (L): CB 43.378 43.378 42.154 1.224 RESID 60 (L): H 8.804 8.804 8.461 0.343 RESID 61 (T): N 114.366 114.366 112.508 1.858 RESID 61 (T): HA 3.675 3.675 4.063 -0.388 RESID 61 (T): CA 67.713 67.713 66.002 1.711 RESID 61 (T): CB 67.968 67.968 67.733 0.235 RESID 61 (T): H 8.654 8.654 7.705 0.949 RESID 62 (S): N 119.141 119.141 120.224 -1.083 RESID 62 (S): HA 4.232 4.232 4.192 0.040 RESID 62 (S): CA 62.217 62.217 62.294 -0.077 RESID 62 (S): CB 62.900 62.900 62.942 -0.042 RESID 62 (S): H 8.161 8.161 7.731 0.430 RESID 63 (A): N 124.393 124.393 124.177 0.216 RESID 63 (A): HA 4.178 4.178 4.189 -0.011 RESID 63 (A): CA 55.418 55.418 54.958 0.460 RESID 63 (A): CB 19.066 19.066 18.305 0.761 RESID 63 (A): H 7.921 7.921 8.054 -0.133 RESID 64 (V): N 118.888 118.888 119.289 -0.401 RESID 64 (V): HA 3.765 3.765 3.728 0.037 RESID 64 (V): CA 66.419 66.419 65.919 0.499 RESID 64 (V): CB 31.966 31.966 31.072 0.894 RESID 64 (V): H 8.548 8.548 8.352 0.196 RESID 65 (S): N 115.469 115.469 114.805 0.664 RESID 65 (S): HA 3.920 3.920 4.105 -0.185 RESID 65 (S): CA 63.235 63.235 62.143 1.092 RESID 65 (S): CB 63.291 63.291 62.822 0.469 RESID 65 (S): H 8.360 8.360 8.349 0.011 RESID 66 (Q): N 118.918 118.918 122.919 -4.001 RESID 66 (Q): HA 3.938 3.938 4.064 -0.126 RESID 66 (Q): CA 58.844 58.844 58.778 0.066 RESID 66 (Q): CB 28.810 28.810 28.465 0.345 RESID 66 (Q): H 7.676 7.676 7.414 0.262 RESID 67 (A): N 120.720 120.720 120.601 0.119 RESID 67 (A): HA 4.154 4.154 4.107 0.047 RESID 67 (A): CA 55.323 55.323 54.904 0.419 RESID 67 (A): CB 19.483 19.483 18.781 0.702 RESID 67 (A): H 7.390 7.390 7.867 -0.477 RESID 68 (V): N 119.335 119.335 116.697 2.638 RESID 68 (V): HA 3.447 3.447 3.723 -0.276 RESID 68 (V): CA 66.591 66.591 65.107 1.484 RESID 68 (V): CB 31.514 31.514 31.225 0.289 RESID 68 (V): H 9.069 9.069 7.925 1.144 RESID 69 (A): N 122.568 122.568 119.606 2.962 RESID 69 (A): HA 3.962 3.962 4.322 -0.360 RESID 69 (A): CA 54.512 54.512 53.521 0.991 RESID 69 (A): CB 18.035 18.035 18.606 -0.571 RESID 69 (A): H 8.370 8.370 7.751 0.619 RESID 70 (N): N 113.242 113.242 116.743 -3.501 RESID 70 (N): HA 4.651 4.651 4.752 -0.101 RESID 70 (N): CA 52.994 52.994 54.015 -1.021 RESID 70 (N): CB 39.897 39.897 39.631 0.266 RESID 70 (N): H 6.987 6.987 7.586 -0.599 RESID 71 (V): N 122.456 122.456 119.263 3.193 RESID 71 (V): HA 3.591 3.591 3.802 -0.211 RESID 71 (V): CA 63.037 63.037 62.352 0.685 RESID 71 (V): CB 31.598 31.598 31.837 -0.239 RESID 71 (V): H 7.284 7.284 7.482 -0.198 RESID 72 (R): N 108.757 108.757 116.777 -8.020 RESID 72 (R): HA 4.387 4.387 4.039 0.348 RESID 72 (R): CA 54.487 54.487 56.405 -1.918 RESID 72 (R): CB 29.840 29.840 27.558 2.283 RESID 72 (R): H 8.700 8.700 7.750 0.950 RESID 73 (P): HA 4.399 4.399 4.626 -0.227 RESID 73 (P): CA 64.339 64.339 63.341 0.998 RESID 73 (P): CB 32.043 32.043 32.083 -0.040 RESID 74 (G): N 111.647 111.647 108.987 2.660 RESID 74 (G): CA 45.188 45.188 45.130 0.058 RESID 74 (G): H 9.447 9.447 8.927 0.520 RESID 75 (S): N 116.057 116.057 115.689 0.368 RESID 75 (S): HA 4.477 4.477 4.724 -0.247 RESID 75 (S): CA 60.509 60.509 56.423 4.086 RESID 75 (S): CB 64.710 64.710 65.613 -0.903 RESID 75 (S): H 7.600 7.600 8.048 -0.448 RESID 76 (S): N 118.456 118.456 118.893 -0.437 RESID 76 (S): HA 4.693 4.693 4.518 0.175 RESID 76 (S): CA 57.247 57.247 57.557 -0.310 RESID 76 (S): CB 63.011 63.011 63.654 -0.642 RESID 76 (S): H 8.726 8.726 8.862 -0.136 RESID 77 (P): HA 4.262 4.262 4.432 -0.170 RESID 77 (P): CA 66.565 66.565 64.583 1.982 RESID 77 (P): CB 32.350 32.350 31.926 0.424 RESID 78 (A): N 117.189 117.189 121.425 -4.236 RESID 78 (A): HA 4.513 4.513 4.261 0.252 RESID 78 (A): CA 54.590 54.590 54.556 0.034 RESID 78 (A): CB 18.982 18.982 18.586 0.396 RESID 78 (A): H 8.085 8.085 8.334 -0.249 RESID 79 (V): N 119.946 119.946 116.194 3.752 RESID 79 (V): HA 3.609 3.609 3.762 -0.153 RESID 79 (V): CA 66.307 66.307 65.429 0.878 RESID 79 (V): CB 31.820 31.820 30.360 1.460 RESID 79 (V): H 7.741 7.741 7.512 0.229 RESID 80 (Y): N 117.577 117.577 120.281 -2.704 RESID 80 (Y): HA 3.867 3.867 4.041 -0.174 RESID 80 (Y): CA 63.675 63.675 62.473 1.202 RESID 80 (Y): CB 39.924 39.924 37.793 2.131 RESID 80 (Y): H 7.207 7.207 7.502 -0.295 RESID 81 (A): N 118.761 118.761 119.468 -0.707 RESID 81 (A): HA 3.711 3.711 3.949 -0.238 RESID 81 (A): CA 55.781 55.781 54.893 0.888 RESID 81 (A): CB 20.792 20.792 18.346 2.446 RESID 81 (A): H 8.962 8.962 8.063 0.899 RESID 82 (K): N 117.778 117.778 119.627 -1.849 RESID 82 (K): HA 3.807 3.807 4.068 -0.261 RESID 82 (K): CA 60.155 60.155 58.852 1.303 RESID 82 (K): CB 32.322 32.322 32.366 -0.044 RESID 82 (K): H 7.727 7.727 7.651 0.076 RESID 83 (A): N 120.810 120.810 120.507 0.303 RESID 83 (A): HA 4.022 4.022 4.210 -0.188 RESID 83 (A): CA 54.366 54.366 54.748 -0.382 RESID 83 (A): CB 18.453 18.453 18.292 0.161 RESID 83 (A): H 7.182 7.182 8.162 -0.980 RESID 84 (I): N 109.964 109.964 113.962 -3.998 RESID 84 (I): HA 3.861 3.861 3.980 -0.119 RESID 84 (I): CA 63.373 63.373 62.020 1.353 RESID 84 (I): CB 40.342 40.342 38.570 1.772 RESID 84 (I): H 7.109 7.109 7.132 -0.023 RESID 85 (A): N 120.162 120.162 121.091 -0.929 RESID 85 (A): HA 3.777 3.777 4.368 -0.591 RESID 85 (A): CA 55.789 55.789 53.898 1.891 RESID 85 (A): CB 20.931 20.931 19.746 1.185 RESID 85 (A): H 8.770 8.770 7.484 1.286 RESID 86 (A): N 116.824 116.824 123.351 -6.527 RESID 86 (A): HA 4.310 4.310 4.057 0.253 RESID 86 (A): CA 56.756 56.756 56.819 -0.063 RESID 86 (A): CB 15.417 15.417 16.315 -0.898 RESID 86 (A): H 8.513 8.513 8.684 -0.171 RESID 87 (P): HA 4.405 4.405 4.304 0.101 RESID 87 (P): CA 65.185 65.185 65.527 -0.342 RESID 87 (P): CB 30.734 30.734 30.966 -0.232 RESID 88 (S): N 108.653 108.653 113.568 -4.915 RESID 88 (S): HA 3.861 3.861 4.188 -0.327 RESID 88 (S): CA 62.735 62.735 61.174 1.561 RESID 88 (S): CB 63.039 63.039 62.863 0.176 RESID 88 (S): H 6.474 6.474 7.886 -1.412 RESID 89 (V): N 120.951 120.951 123.236 -2.285 RESID 89 (V): HA 3.226 3.226 3.567 -0.341 RESID 89 (V): CA 67.644 67.644 66.868 0.776 RESID 89 (V): CB 30.929 30.929 31.899 -0.970 RESID 89 (V): H 8.220 8.220 8.536 -0.316 RESID 90 (Q): N 117.435 117.435 119.202 -1.767 RESID 90 (Q): HA 3.873 3.873 3.997 -0.124 RESID 90 (Q): CA 59.818 59.818 59.208 0.610 RESID 90 (Q): CB 28.256 28.256 28.247 0.009 RESID 90 (Q): H 7.922 7.922 8.022 -0.100 RESID 91 (I): N 117.875 117.875 120.314 -2.439 RESID 91 (I): HA 4.052 4.052 3.854 0.198 RESID 91 (I): CA 63.201 63.201 64.366 -1.165 RESID 91 (I): CB 37.613 37.613 38.161 -0.548 RESID 91 (I): H 7.532 7.532 7.437 0.095 RESID 92 (L): N 123.357 123.357 121.026 2.331 RESID 92 (L): HA 3.807 3.807 3.981 -0.174 RESID 92 (L): CA 59.171 59.171 58.368 0.803 RESID 92 (L): CB 41.205 41.205 41.920 -0.715 RESID 92 (L): H 8.481 8.481 8.079 0.402 RESID 93 (V): N 118.180 118.180 118.451 -0.271 RESID 93 (V): HA 3.873 3.873 3.871 0.002 RESID 93 (V): CA 66.496 66.496 64.603 1.893 RESID 93 (V): CB 31.765 31.765 31.851 -0.086 RESID 93 (V): H 8.777 8.777 8.566 0.211 RESID 94 (S): N 118.471 118.471 115.564 2.907 RESID 94 (S): HA 4.226 4.226 4.274 -0.048 RESID 94 (S): CA 62.390 62.390 61.122 1.268 RESID 94 (S): CB 62.733 62.733 63.362 -0.629 RESID 94 (S): H 8.660 8.660 7.666 0.994 RESID 95 (S): N 112.698 112.698 113.915 -1.217 RESID 95 (S): HA 4.441 4.441 4.548 -0.107 RESID 95 (S): CA 59.301 59.301 58.283 1.018 RESID 95 (S): CB 65.935 65.935 63.533 2.402 RESID 95 (S): H 8.048 8.048 7.859 0.189 RESID 96 (G): N 110.277 110.277 109.636 0.641 RESID 96 (G): CA 45.968 45.968 46.070 -0.102 RESID 96 (G): H 7.955 7.955 7.334 0.621 RESID 97 (S): N 115.595 115.595 115.153 0.442 RESID 97 (S): HA 4.292 4.292 4.202 0.090 RESID 97 (S): CA 61.535 61.535 60.495 1.040 RESID 97 (S): CB 64.042 64.042 63.748 0.294 RESID 97 (S): H 8.216 8.216 7.992 0.224 RESID 98 (V): N 116.579 116.579 116.662 -0.083 RESID 98 (V): HA 4.884 4.884 4.373 0.511 RESID 98 (V): CA 59.111 59.111 60.086 -0.975 RESID 98 (V): CB 35.051 35.051 34.133 0.918 RESID 98 (V): H 7.288 7.288 7.467 -0.179 RESID 99 (N): N 123.722 123.722 122.889 0.833 RESID 99 (N): HA 4.627 4.627 4.823 -0.196 RESID 99 (N): CA 51.838 51.838 51.840 -0.002 RESID 99 (N): CB 40.676 40.676 40.775 -0.099 RESID 99 (N): H 9.179 9.179 8.540 0.639 RESID 100 (N): N 115.148 115.148 118.793 -3.645 RESID 100 (N): HA 4.292 4.292 4.731 -0.439 RESID 100 (N): CA 56.894 56.894 53.809 3.085 RESID 100 (N): CB 38.281 38.281 37.080 1.201 RESID 100 (N): H 8.667 8.667 8.645 0.022 RESID 101 (N): N 115.201 115.201 117.064 -1.863 RESID 101 (N): HA 4.711 4.711 4.648 0.063 RESID 101 (N): CA 55.306 55.306 55.017 0.289 RESID 101 (N): CB 39.256 39.256 39.130 0.126 RESID 101 (N): H 8.471 8.471 8.205 0.266 RESID 102 (N): N 116.780 116.780 118.605 -1.825 RESID 102 (N): HA 5.124 5.124 4.902 0.222 RESID 102 (N): CA 51.950 51.950 53.425 -1.476 RESID 102 (N): CB 39.089 39.089 39.770 -0.681 RESID 102 (N): H 7.854 7.854 7.962 -0.108 RESID 103 (A): N 121.808 121.808 124.040 -2.232 RESID 103 (A): HA 3.747 3.747 3.907 -0.160 RESID 103 (A): CA 57.058 57.058 55.891 1.167 RESID 103 (A): CB 19.511 19.511 18.558 0.953 RESID 103 (A): H 7.447 7.447 7.801 -0.353 RESID 104 (K): N 114.873 114.873 117.528 -2.655 RESID 104 (K): HA 3.992 3.992 4.261 -0.269 RESID 104 (K): CA 60.284 60.284 59.383 0.901 RESID 104 (K): CB 32.322 32.322 31.796 0.526 RESID 104 (K): H 8.344 8.344 8.333 0.011 RESID 105 (Q): N 120.720 120.720 119.633 1.087 RESID 105 (Q): HA 4.094 4.094 4.144 -0.050 RESID 105 (Q): CA 59.137 59.137 59.675 -0.538 RESID 105 (Q): CB 28.339 28.339 28.661 -0.322 RESID 105 (Q): H 7.892 7.892 7.397 0.495 RESID 106 (V): N 120.556 120.556 120.528 0.028 RESID 106 (V): HA 3.567 3.567 3.748 -0.181 RESID 106 (V): CA 66.496 66.496 65.044 1.452 RESID 106 (V): CB 31.848 31.848 31.267 0.581 RESID 106 (V): H 8.693 8.693 8.717 -0.024 RESID 107 (A): N 119.655 119.655 121.788 -2.133 RESID 107 (A): HA 3.813 3.813 3.991 -0.178 RESID 107 (A): CA 55.884 55.884 55.443 0.441 RESID 107 (A): CB 18.174 18.174 18.168 0.006 RESID 107 (A): H 8.750 8.750 8.140 0.610 RESID 108 (S): N 115.469 115.469 113.750 1.719 RESID 108 (S): HA 4.304 4.304 4.225 0.079 RESID 108 (S): CA 61.950 61.950 61.155 0.795 RESID 108 (S): CB 63.290 63.290 63.344 -0.054 RESID 108 (S): H 8.162 8.162 7.775 0.387 RESID 109 (T): N 119.201 119.201 119.944 -0.743 RESID 109 (T): HA 4.052 4.052 4.131 -0.079 RESID 109 (T): CA 67.195 67.195 66.334 0.861 RESID 109 (T): CB 68.832 68.832 68.971 -0.139 RESID 109 (T): H 8.218 8.218 8.035 0.183 RESID 110 (L): N 122.329 122.329 123.520 -1.191 RESID 110 (L): HA 3.920 3.920 3.929 -0.009 RESID 110 (L): CA 59.025 59.025 59.142 -0.116 RESID 110 (L): CB 43.211 43.211 41.920 1.291 RESID 110 (L): H 9.083 9.083 8.503 0.580 RESID 111 (S): N 113.018 113.018 114.321 -1.303 RESID 111 (S): HA 3.747 3.747 4.094 -0.347 RESID 111 (S): CA 63.848 63.848 62.641 1.207 RESID 111 (S): CB 63.958 63.958 62.630 1.328 RESID 111 (S): H 8.052 8.052 7.843 0.209 RESID 112 (E): N 122.329 122.329 123.127 -0.798 RESID 112 (E): HA 3.741 3.741 3.912 -0.171 RESID 112 (E): CA 60.431 60.431 59.681 0.750 RESID 112 (E): CB 29.199 29.199 29.509 -0.309 RESID 112 (E): H 8.358 8.358 8.000 0.358 RESID 113 (N): N 113.629 113.629 117.866 -4.237 RESID 113 (N): HA 4.375 4.375 4.567 -0.192 RESID 113 (N): CA 57.523 57.523 56.420 1.103 RESID 113 (N): CB 40.788 40.788 39.133 1.655 RESID 113 (N): H 7.265 7.265 8.380 -1.115 RESID 114 (L): N 118.054 118.054 123.094 -5.040 RESID 114 (L): HA 3.944 3.944 4.099 -0.155 RESID 114 (L): CA 58.619 58.619 58.418 0.201 RESID 114 (L): CB 43.489 43.489 42.149 1.340 RESID 114 (L): H 8.417 8.417 8.533 -0.116 RESID 115 (V): N 115.990 115.990 118.353 -2.363 RESID 115 (V): HA 3.561 3.561 3.609 -0.048 RESID 115 (V): CA 67.730 67.730 67.002 0.728 RESID 115 (V): CB 31.820 31.820 31.311 0.509 RESID 115 (V): H 8.051 8.051 8.646 -0.595 RESID 116 (R): N 116.541 116.541 120.575 -4.034 RESID 116 (R): HA 3.771 3.771 3.899 -0.128 RESID 116 (R): CA 60.552 60.552 60.062 0.490 RESID 116 (R): CB 30.790 30.790 29.984 0.806 RESID 116 (R): H 7.799 7.799 7.670 0.129 RESID 117 (E): N 116.013 116.013 119.105 -3.092 RESID 117 (E): HA 4.627 4.627 4.216 0.411 RESID 117 (E): CA 57.593 57.593 58.704 -1.111 RESID 117 (E): CB 28.952 28.952 29.275 -0.323 RESID 117 (E): H 8.089 8.089 7.994 0.095 RESID 118 (M): N 120.497 120.497 120.373 0.124 RESID 118 (M): HA 4.046 4.046 4.336 -0.290 RESID 118 (M): CA 60.845 60.845 59.583 1.262 RESID 118 (M): CB 34.132 34.132 32.595 1.537 RESID 118 (M): H 8.751 8.751 8.493 0.258 RESID 119 (A): N 119.171 119.171 120.894 -1.723 RESID 119 (A): HA 3.819 3.819 4.000 -0.181 RESID 119 (A): CA 55.979 55.979 55.438 0.541 RESID 119 (A): CB 18.954 18.954 18.299 0.655 RESID 119 (A): H 7.903 7.903 8.730 -0.827 RESID 120 (N): N 115.223 115.223 115.535 -0.312 RESID 120 (N): HA 4.465 4.465 4.520 -0.055 RESID 120 (N): CA 56.480 56.480 55.702 0.778 RESID 120 (N): CB 38.922 38.922 38.366 0.556 RESID 120 (N): H 7.687 7.687 7.896 -0.209 RESID 121 (T): N 117.264 117.264 114.589 2.675 RESID 121 (T): HA 3.956 3.956 4.382 -0.426 RESID 121 (T): CA 67.074 67.074 65.545 1.529 RESID 121 (T): CB 68.247 68.247 69.312 -1.065 RESID 121 (T): H 8.726 8.726 7.755 0.971 RESID 122 (A): N 123.581 123.581 125.349 -1.768 RESID 122 (A): HA 3.956 3.956 4.307 -0.351 RESID 122 (A): CA 55.824 55.824 55.045 0.779 RESID 122 (A): CB 16.782 16.782 18.343 -1.561 RESID 122 (A): H 8.955 8.955 8.714 0.241 RESID 123 (R): N 116.698 116.698 117.803 -1.105 RESID 123 (R): HA 4.190 4.190 4.132 0.058 RESID 123 (R): CA 59.732 59.732 59.021 0.711 RESID 123 (R): CB 30.233 30.233 29.723 0.510 RESID 123 (R): H 7.439 7.439 8.407 -0.968 RESID 124 (R): N 119.231 119.231 118.675 0.556 RESID 124 (R): HA 4.082 4.082 4.111 -0.029 RESID 124 (R): CA 58.240 58.240 57.877 0.363 RESID 124 (R): CB 29.314 29.314 29.905 -0.591 RESID 124 (R): H 7.669 7.669 7.694 -0.025 RESID 125 (Y): N 118.650 118.650 117.466 1.184 RESID 125 (Y): HA 4.567 4.567 4.622 -0.055 RESID 125 (Y): CA 57.748 57.748 57.210 0.538 RESID 125 (Y): CB 38.059 38.059 37.504 0.555 RESID 125 (Y): H 7.606 7.606 7.705 -0.099 RESID 126 (R): N 110.322 110.322 117.721 -7.399 RESID 126 (R): HA 3.789 3.789 4.059 -0.270 RESID 126 (R): CA 57.860 57.860 57.297 0.563 RESID 126 (R): CB 27.866 27.866 28.003 -0.137 RESID 126 (R): H 7.657 7.657 7.670 -0.013 RESID 127 (V): N 120.877 120.877 115.580 5.297 RESID 127 (V): HA 4.004 4.004 4.169 -0.165 RESID 127 (V): CA 62.105 62.105 62.796 -0.691 RESID 127 (V): CB 31.681 31.681 32.169 -0.488 RESID 127 (V): H 7.601 7.601 7.803 -0.202 RESID 128 (N): N 125.726 125.726 118.562 7.164 RESID 128 (N): HA 4.663 4.663 4.364 0.299 RESID 128 (N): CA 52.787 52.787 53.973 -1.186 RESID 128 (N): CB 39.476 39.476 38.245 1.230 RESID 128 (N): H 8.604 8.604 7.777 0.827 RESID 129 (V): N 126.963 126.963 122.385 4.578 RESID 129 (V): HA 4.286 4.286 4.404 -0.118 RESID 129 (V): CA 59.637 59.637 59.124 0.513 RESID 129 (V): CB 33.101 33.101 32.340 0.761 RESID 129 (V): H 8.223 8.223 8.268 -0.045 RESID 130 (P): HA 4.435 4.435 4.607 -0.172 RESID 130 (P): CA 63.045 63.045 61.981 1.064 RESID 130 (P): CB 32.795 32.795 33.024 -0.229 RESID 131 (E): N 125.786 125.786 122.308 3.478 RESID 131 (E): HA 3.944 3.944 3.939 0.005 RESID 131 (E): CA 60.431 60.431 60.159 0.272 RESID 131 (E): CB 29.147 29.147 28.981 0.166 RESID 131 (E): H 9.135 9.135 8.924 0.211 RESID 132 (A): N 119.640 119.640 120.384 -0.744 RESID 132 (A): HA 4.183 4.183 4.153 0.030 RESID 132 (A): CA 55.341 55.341 54.680 0.661 RESID 132 (A): CB 18.314 18.314 18.209 0.105 RESID 132 (A): H 9.105 9.105 8.270 0.835 RESID 133 (S): N 114.523 114.523 112.514 2.009 RESID 133 (S): HA 4.328 4.328 4.374 -0.046 RESID 133 (S): CA 61.673 61.673 60.087 1.586 RESID 133 (S): CB 62.621 62.621 63.991 -1.370 RESID 133 (S): H 7.417 7.417 7.892 -0.475 RESID 134 (V): N 124.609 124.609 122.225 2.384 RESID 134 (V): HA 3.495 3.495 3.718 -0.223 RESID 134 (V): CA 66.867 66.867 65.710 1.157 RESID 134 (V): CB 31.514 31.514 31.175 0.339 RESID 134 (V): H 7.731 7.731 7.828 -0.097 RESID 135 (Q): N 118.590 118.590 119.879 -1.289 RESID 135 (Q): HA 3.932 3.932 4.007 -0.075 RESID 135 (Q): CA 59.154 59.154 59.186 -0.032 RESID 135 (Q): CB 27.810 27.810 27.206 0.604 RESID 135 (Q): H 8.247 8.247 8.596 -0.349 RESID 136 (A): N 121.867 121.867 121.567 0.300 RESID 136 (A): HA 4.184 4.184 4.080 0.104 RESID 136 (A): CA 55.229 55.229 54.896 0.333 RESID 136 (A): CB 17.924 17.924 17.652 0.272 RESID 136 (A): H 7.617 7.617 7.816 -0.199 RESID 137 (D): N 121.450 121.450 119.216 2.234 RESID 137 (D): HA 4.423 4.423 4.451 -0.028 RESID 137 (D): CA 57.480 57.480 57.160 0.320 RESID 137 (D): CB 41.735 41.735 40.258 1.478 RESID 137 (D): H 8.097 8.097 7.424 0.673 RESID 138 (V): N 121.018 121.018 119.669 1.349 RESID 138 (V): HA 3.543 3.543 3.700 -0.157 RESID 138 (V): CA 67.644 67.644 66.642 1.002 RESID 138 (V): CB 31.625 31.625 31.407 0.218 RESID 138 (V): H 8.630 8.630 8.291 0.339 RESID 139 (S): N 117.279 117.279 116.216 1.063 RESID 139 (S): HA 4.087 4.087 4.378 -0.291 RESID 139 (S): CA 62.191 62.191 62.117 0.074 RESID 139 (S): CB 62.996 62.996 63.215 -0.220 RESID 139 (S): H 8.146 8.146 8.065 0.081 RESID 140 (L): N 123.402 123.402 122.690 0.712 RESID 140 (L): HA 4.184 4.184 4.140 0.044 RESID 140 (L): CA 59.025 59.025 58.188 0.837 RESID 140 (L): CB 42.459 42.459 42.070 0.389 RESID 140 (L): H 8.283 8.283 7.740 0.543 RESID 141 (V): N 112.944 112.944 114.733 -1.789 RESID 141 (V): HA 3.956 3.956 3.591 0.365 RESID 141 (V): CA 66.169 66.169 66.411 -0.242 RESID 141 (V): CB 30.762 30.762 31.570 -0.808 RESID 141 (V): H 8.969 8.969 8.120 0.849 RESID 142 (T): N 114.612 114.612 113.856 0.756 RESID 142 (T): HA 4.160 4.160 4.153 0.007 RESID 142 (T): CA 65.668 65.668 65.872 -0.204 RESID 142 (T): CB 68.804 68.804 68.544 0.259 RESID 142 (T): H 8.134 8.134 8.115 0.019 RESID 143 (S): N 120.124 120.124 118.762 1.362 RESID 143 (S): HA 4.292 4.292 4.253 0.039 RESID 143 (S): CA 62.079 62.079 62.005 0.074 RESID 143 (S): CB 62.928 62.928 62.763 0.165 RESID 143 (S): H 8.014 8.014 8.127 -0.113 RESID 144 (M): N 119.335 119.335 119.002 0.333 RESID 144 (M): HA 4.226 4.226 4.280 -0.054 RESID 144 (M): CA 59.189 59.189 58.466 0.723 RESID 144 (M): CB 33.826 33.826 32.598 1.228 RESID 144 (M): H 8.172 8.172 7.840 0.332 RESID 145 (T): N 107.737 107.737 114.398 -6.661 RESID 145 (T): HA 4.052 4.052 4.110 -0.058 RESID 145 (T): CA 64.659 64.659 65.198 -0.539 RESID 145 (T): CB 69.138 69.138 68.610 0.528 RESID 145 (T): H 7.985 7.985 7.730 0.255 RESID 146 (S): N 113.986 113.986 119.074 -5.088 RESID 146 (S): HA 4.393 4.393 4.222 0.171 RESID 146 (S): CA 60.975 60.975 61.836 -0.861 RESID 146 (S): CB 63.847 63.847 63.359 0.488 RESID 146 (S): H 7.802 7.802 8.321 -0.519 RESID 147 (T): N 109.308 109.308 113.076 -3.768 RESID 147 (T): HA 4.405 4.405 4.496 -0.091 RESID 147 (T): CA 61.259 61.259 61.041 0.218 RESID 147 (T): CB 69.556 69.556 68.923 0.633 RESID 147 (T): H 7.206 7.206 7.625 -0.419 RESID 148 (F): N 122.746 122.746 124.049 -1.303 RESID 148 (F): HA 4.441 4.441 4.812 -0.371 RESID 148 (F): CA 58.913 58.913 56.816 2.097 RESID 148 (F): CB 39.952 39.952 41.142 -1.190 RESID 148 (F): H 7.299 7.299 7.818 -0.519 RESID 149 (V): N 124.892 124.892 128.695 -3.803 RESID 149 (V): HA 3.938 3.938 4.031 -0.093 RESID 149 (V): CA 61.233 61.233 59.453 1.780 RESID 149 (V): CB 34.410 34.410 35.028 -0.618 RESID 149 (V): H 7.759 7.759 8.483 -0.724 RESID 150 (I): N 124.892 124.892 128.641 -3.749 RESID 150 (I): HA 4.015 4.015 4.038 -0.023 RESID 150 (I): CA 60.655 60.655 61.503 -0.848 RESID 150 (I): CB 38.755 38.755 36.854 1.901 RESID 150 (I): H 8.120 8.120 8.338 -0.218 RESID 151 (S): N 121.942 121.942 117.431 4.511 RESID 151 (S): HA 4.483 4.483 4.124 0.359 RESID 151 (S): CA 58.136 58.136 59.574 -1.438 RESID 151 (S): CB 64.264 64.264 61.886 2.378 RESID 151 (S): H 8.746 8.746 8.889 -0.143 RESID 152 (S): HA 4.453 4.453 4.034 0.419 RESID 152 (S): CA 58.481 58.481 59.356 -0.875 RESID 152 (S): CB 64.188 64.188 62.784 1.404 RESID 153 (Q): N 122.081 122.081 117.754 4.327 RESID 153 (Q): HA 4.325 4.325 3.924 0.401 RESID 153 (Q): CA 56.104 56.104 57.820 -1.716 RESID 153 (Q): CB 29.322 29.322 28.600 0.722 RESID 153 (Q): H 8.404 8.404 7.737 0.667 RESID 154 (T): HA 4.345 4.345 3.909 0.436 RESID 154 (T): CA 62.036 62.036 63.119 -1.083 RESID 154 (T): CB 69.806 69.806 68.241 1.565 RESID 155 (S): N 118.158 118.158 114.728 3.430 RESID 155 (S): HA 4.465 4.465 4.628 -0.163 RESID 155 (S): CA 58.447 58.447 57.755 0.692 RESID 155 (S): CB 64.069 64.069 63.886 0.183 RESID 155 (S): H 8.275 8.275 8.204 0.071 RESID 156 (V): N 121.614 121.614 121.350 0.264 RESID 156 (V): HA 4.094 4.094 4.364 -0.270 RESID 156 (V): CA 62.553 62.553 61.551 1.002 RESID 156 (V): CB 32.823 32.823 32.580 0.243 RESID 156 (V): H 8.103 8.103 7.710 0.393 RESID 157 (Q): N 123.938 123.938 124.085 -0.147 RESID 157 (Q): HA 4.310 4.310 4.445 -0.135 RESID 157 (Q): CA 55.867 55.867 55.346 0.521 RESID 157 (Q): CB 29.370 29.370 29.406 -0.036 RESID 157 (Q): H 8.371 8.371 8.247 0.124 RESID 158 (M): N 122.300 122.300 119.647 2.653 RESID 158 (M): HA 4.470 4.470 4.169 0.301 RESID 158 (M): CA 55.720 55.720 55.448 0.272 RESID 158 (M): CB 32.959 32.959 32.282 0.677 RESID 158 (M): H 8.425 8.425 8.498 -0.073 RESID 159 (G): N 110.605 110.605 111.822 -1.217 RESID 159 (G): CA 45.689 45.689 45.038 0.651 RESID 159 (G): H 8.396 8.396 8.424 -0.028 N HA C CA CB H RESID 2 (G): 4.832 ----- ----- 0.624 ----- -0.375 RESID 3 (S): 2.584 0.397 ----- 0.158 2.478 0.388 RESID 4 (L): -1.211 -0.174 ----- 1.031 -0.449 -0.221 RESID 5 (G): 22.510 ----- ----- -0.251 ----- 0.281 RESID 6 (D): 1.664 -0.235 ----- 1.137 0.374 0.034 RESID 7 (Q): -0.583 0.139 ----- 0.393 0.150 0.282 RESID 8 (L): 1.094 -0.074 ----- -0.680 1.135 0.812 RESID 9 (T): 3.863 -0.438 ----- 2.589 -0.495 0.110 RESID 10 (S): -3.799 0.011 ----- -0.827 -0.032 -0.645 RESID 11 (T): -0.360 -0.024 ----- 0.732 0.218 -0.105 RESID 12 (L): -1.774 -0.036 ----- 0.076 1.058 -0.074 RESID 13 (A): -1.157 -0.173 ----- 0.784 -0.656 0.254 RESID 14 (S): 0.396 -0.035 ----- -0.256 0.147 0.651 RESID 15 (A): -2.061 0.083 ----- 0.169 -0.153 -0.306 RESID 16 (L): -5.698 -0.192 ----- 0.668 0.635 -0.073 RESID 17 (T): 3.343 -0.752 ----- 2.455 -0.136 0.288 RESID 18 (K): -2.284 -0.401 ----- 1.736 1.508 -0.654 RESID 19 (T): -5.432 -0.784 ----- 1.546 -1.491 0.128 RESID 20 (N): 0.718 -0.031 ----- 0.540 1.244 2.620 RESID 21 (T): 2.671 -0.374 ----- 2.901 1.357 1.458 RESID 22 (L): -0.923 -0.514 ----- 1.014 -1.124 -0.399 RESID 23 (K): 0.791 -0.095 ----- 0.999 -0.231 -0.568 RESID 24 (A): -0.331 -0.046 ----- -0.564 0.278 -0.132 RESID 25 (V): 3.043 -0.417 ----- 1.916 0.886 0.430 RESID 26 (S): -3.662 -0.281 ----- 0.787 0.016 -0.046 RESID 27 (A): -1.308 -0.028 ----- 0.152 0.456 0.487 RESID 28 (S): -1.593 0.004 ----- 1.142 0.920 -0.192 RESID 29 (K): -3.485 -0.080 ----- 0.300 -0.346 0.169 RESID 30 (P): ----- 0.119 ----- -1.210 -1.306 ----- RESID 31 (S): 4.469 -0.194 ----- 0.259 0.274 0.503 RESID 32 (A): -1.622 0.267 ----- 1.128 0.181 0.174 RESID 33 (N): -4.796 -0.206 ----- 0.347 -0.007 -0.344 RESID 34 (V): 4.632 -0.513 ----- 2.435 -0.182 -0.090 RESID 35 (A): -0.608 -0.212 ----- 0.820 -0.187 0.021 RESID 36 (V): -2.271 -0.321 ----- 1.164 0.980 0.918 RESID 37 (A): 2.397 -0.179 ----- 1.074 -0.512 0.458 RESID 38 (I): -0.805 -0.270 ----- 0.814 1.300 0.171 RESID 39 (V): -3.256 -0.160 ----- 1.139 0.206 0.132 RESID 40 (T): -2.732 -0.087 ----- 0.497 0.322 0.573 RESID 41 (S): -1.856 0.162 ----- -0.521 0.378 -0.239 RESID 42 (G): -2.185 ----- ----- 1.231 ----- 0.027 RESID 43 (L): -0.744 0.018 ----- -0.164 1.114 0.133 RESID 44 (K): -0.293 -0.255 ----- 1.669 0.481 0.161 RESID 45 (K): -1.596 0.125 ----- -0.772 0.345 -0.489 RESID 46 (A): -1.064 -0.257 ----- 0.438 1.650 -0.205 RESID 47 (L): -1.089 -0.097 ----- 0.466 -1.175 0.755 RESID 48 (G): -0.677 ----- ----- 0.109 ----- -0.456 RESID 49 (A): 1.473 -0.180 ----- 0.780 -0.461 -0.439 RESID 50 (L): 0.264 -0.158 ----- 1.226 2.199 0.065 RESID 51 (R): -0.148 0.011 ----- -0.118 0.163 0.378 RESID 52 (I): 0.574 0.095 ----- -0.760 -0.816 -0.551 RESID 53 (N): -0.579 -0.041 ----- 0.284 -0.087 -0.096 RESID 54 (A): ----- -0.034 ----- 0.842 -0.059 ----- RESID 55 (G): 1.480 ----- ----- 0.012 ----- -0.307 RESID 56 (V): 3.349 -0.180 ----- 2.108 -0.014 0.447 RESID 57 (S): 0.448 -0.193 ----- 1.215 0.118 0.048 RESID 58 (S): -0.622 -0.109 ----- 0.806 -0.432 0.255 RESID 59 (Q): 1.501 -0.095 ----- 0.918 0.511 0.123 RESID 60 (L): -0.017 -0.125 ----- 2.101 1.224 0.343 RESID 61 (T): 1.858 -0.388 ----- 1.711 0.235 0.949 RESID 62 (S): -1.083 0.040 ----- -0.077 -0.042 0.430 RESID 63 (A): 0.216 -0.011 ----- 0.460 0.761 -0.133 RESID 64 (V): -0.401 0.037 ----- 0.499 0.894 0.196 RESID 65 (S): 0.664 -0.185 ----- 1.092 0.469 0.011 RESID 66 (Q): -4.001 -0.126 ----- 0.066 0.345 0.262 RESID 67 (A): 0.119 0.047 ----- 0.419 0.702 -0.477 RESID 68 (V): 2.638 -0.276 ----- 1.484 0.289 1.144 RESID 69 (A): 2.962 -0.360 ----- 0.991 -0.571 0.619 RESID 70 (N): -3.501 -0.101 ----- -1.021 0.266 -0.599 RESID 71 (V): 3.193 -0.211 ----- 0.685 -0.239 -0.198 RESID 72 (R): -8.020 0.348 ----- -1.918 2.283 0.950 RESID 73 (P): ----- -0.227 ----- 0.998 -0.040 ----- RESID 74 (G): 2.660 ----- ----- 0.058 ----- 0.520 RESID 75 (S): 0.368 -0.247 ----- 4.086 -0.903 -0.448 RESID 76 (S): -0.437 0.175 ----- -0.310 -0.642 -0.136 RESID 77 (P): ----- -0.170 ----- 1.982 0.424 ----- RESID 78 (A): -4.236 0.252 ----- 0.034 0.396 -0.249 RESID 79 (V): 3.752 -0.153 ----- 0.878 1.460 0.229 RESID 80 (Y): -2.704 -0.174 ----- 1.202 2.131 -0.295 RESID 81 (A): -0.707 -0.238 ----- 0.888 2.446 0.899 RESID 82 (K): -1.849 -0.261 ----- 1.303 -0.044 0.076 RESID 83 (A): 0.303 -0.188 ----- -0.382 0.161 -0.980 RESID 84 (I): -3.998 -0.119 ----- 1.353 1.772 -0.023 RESID 85 (A): -0.929 -0.591 ----- 1.891 1.185 1.286 RESID 86 (A): -6.527 0.253 ----- -0.063 -0.898 -0.171 RESID 87 (P): ----- 0.101 ----- -0.342 -0.232 ----- RESID 88 (S): -4.915 -0.327 ----- 1.561 0.176 -1.412 RESID 89 (V): -2.285 -0.341 ----- 0.776 -0.970 -0.316 RESID 90 (Q): -1.767 -0.124 ----- 0.610 0.009 -0.100 RESID 91 (I): -2.439 0.198 ----- -1.165 -0.548 0.095 RESID 92 (L): 2.331 -0.174 ----- 0.803 -0.715 0.402 RESID 93 (V): -0.271 0.002 ----- 1.893 -0.086 0.211 RESID 94 (S): 2.907 -0.048 ----- 1.268 -0.629 0.994 RESID 95 (S): -1.217 -0.107 ----- 1.018 2.402 0.189 RESID 96 (G): 0.641 ----- ----- -0.102 ----- 0.621 RESID 97 (S): 0.442 0.090 ----- 1.040 0.294 0.224 RESID 98 (V): -0.083 0.511 ----- -0.975 0.918 -0.179 RESID 99 (N): 0.833 -0.196 ----- -0.002 -0.099 0.639 RESID 100 (N): -3.645 -0.439 ----- 3.085 1.201 0.022 RESID 101 (N): -1.863 0.063 ----- 0.289 0.126 0.266 RESID 102 (N): -1.825 0.222 ----- -1.476 -0.681 -0.108 RESID 103 (A): -2.232 -0.160 ----- 1.167 0.953 -0.353 RESID 104 (K): -2.655 -0.269 ----- 0.901 0.526 0.011 RESID 105 (Q): 1.087 -0.050 ----- -0.538 -0.322 0.495 RESID 106 (V): 0.028 -0.181 ----- 1.452 0.581 -0.024 RESID 107 (A): -2.133 -0.178 ----- 0.441 0.006 0.610 RESID 108 (S): 1.719 0.079 ----- 0.795 -0.054 0.387 RESID 109 (T): -0.743 -0.079 ----- 0.861 -0.139 0.183 RESID 110 (L): -1.191 -0.009 ----- -0.116 1.291 0.580 RESID 111 (S): -1.303 -0.347 ----- 1.207 1.328 0.209 RESID 112 (E): -0.798 -0.171 ----- 0.750 -0.309 0.358 RESID 113 (N): -4.237 -0.192 ----- 1.103 1.655 -1.115 RESID 114 (L): -5.040 -0.155 ----- 0.201 1.340 -0.116 RESID 115 (V): -2.363 -0.048 ----- 0.728 0.509 -0.595 RESID 116 (R): -4.034 -0.128 ----- 0.490 0.806 0.129 RESID 117 (E): -3.092 0.411 ----- -1.111 -0.323 0.095 RESID 118 (M): 0.124 -0.290 ----- 1.262 1.537 0.258 RESID 119 (A): -1.723 -0.181 ----- 0.541 0.655 -0.827 RESID 120 (N): -0.312 -0.055 ----- 0.778 0.556 -0.209 RESID 121 (T): 2.675 -0.426 ----- 1.529 -1.065 0.971 RESID 122 (A): -1.768 -0.351 ----- 0.779 -1.561 0.241 RESID 123 (R): -1.105 0.058 ----- 0.711 0.510 -0.968 RESID 124 (R): 0.556 -0.029 ----- 0.363 -0.591 -0.025 RESID 125 (Y): 1.184 -0.055 ----- 0.538 0.555 -0.099 RESID 126 (R): -7.399 -0.270 ----- 0.563 -0.137 -0.013 RESID 127 (V): 5.297 -0.165 ----- -0.691 -0.488 -0.202 RESID 128 (N): 7.164 0.299 ----- -1.186 1.230 0.827 RESID 129 (V): 4.578 -0.118 ----- 0.513 0.761 -0.045 RESID 130 (P): ----- -0.172 ----- 1.064 -0.229 ----- RESID 131 (E): 3.478 0.005 ----- 0.272 0.166 0.211 RESID 132 (A): -0.744 0.030 ----- 0.661 0.105 0.835 RESID 133 (S): 2.009 -0.046 ----- 1.586 -1.370 -0.475 RESID 134 (V): 2.384 -0.223 ----- 1.157 0.339 -0.097 RESID 135 (Q): -1.289 -0.075 ----- -0.032 0.604 -0.349 RESID 136 (A): 0.300 0.104 ----- 0.333 0.272 -0.199 RESID 137 (D): 2.234 -0.028 ----- 0.320 1.478 0.673 RESID 138 (V): 1.349 -0.157 ----- 1.002 0.218 0.339 RESID 139 (S): 1.063 -0.291 ----- 0.074 -0.220 0.081 RESID 140 (L): 0.712 0.044 ----- 0.837 0.389 0.543 RESID 141 (V): -1.789 0.365 ----- -0.242 -0.808 0.849 RESID 142 (T): 0.756 0.007 ----- -0.204 0.259 0.019 RESID 143 (S): 1.362 0.039 ----- 0.074 0.165 -0.113 RESID 144 (M): 0.333 -0.054 ----- 0.723 1.228 0.332 RESID 145 (T): -6.661 -0.058 ----- -0.539 0.528 0.255 RESID 146 (S): -5.088 0.171 ----- -0.861 0.488 -0.519 RESID 147 (T): -3.768 -0.091 ----- 0.218 0.633 -0.419 RESID 148 (F): -1.303 -0.371 ----- 2.097 -1.190 -0.519 RESID 149 (V): -3.803 -0.093 ----- 1.780 -0.618 -0.724 RESID 150 (I): -3.749 -0.023 ----- -0.848 1.901 -0.218 RESID 151 (S): 4.511 0.359 ----- -1.438 2.378 -0.143 RESID 152 (S): ----- 0.419 ----- -0.875 1.404 ----- RESID 153 (Q): 4.327 0.401 ----- -1.716 0.722 0.667 RESID 154 (T): ----- 0.436 ----- -1.083 1.565 ----- RESID 155 (S): 3.430 -0.163 ----- 0.692 0.183 0.071 RESID 156 (V): 0.264 -0.270 ----- 1.002 0.243 0.393 RESID 157 (Q): -0.147 -0.135 ----- 0.521 -0.036 0.124 RESID 158 (M): 2.653 0.301 ----- 0.272 0.677 -0.073 RESID 159 (G): -1.217 ----- ----- 0.651 ----- -0.028 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 150 Average Difference: 0.290 +/- 3.296 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 166 Average Difference: 0.057 +/- 0.250 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: 1.103 ppm Count: 159 Average Difference: -0.565 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 151 Average Difference: -0.340 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 150 Average Difference: -0.098 +/- 0.516 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.180 0.237 RESID 1 (S): CA 58.904 58.904 59.583 -0.679 RESID 1 (S): CB 64.069 64.069 62.305 1.764 RESID 2 (G): N 110.955 110.955 106.898 4.057 RESID 2 (G): CA 45.689 45.689 44.743 0.946 RESID 2 (G): H 8.620 8.620 8.694 -0.074 RESID 3 (S): N 116.638 116.638 114.250 2.388 RESID 3 (S): HA 4.495 4.495 3.957 0.538 RESID 3 (S): CA 58.386 58.386 58.785 -0.399 RESID 3 (S): CB 64.877 64.877 61.035 3.842 RESID 3 (S): H 8.459 8.459 7.854 0.605 RESID 4 (L): N 123.760 123.760 124.251 -0.491 RESID 4 (L): HA 4.094 4.094 4.068 0.026 RESID 4 (L): CA 58.973 58.973 57.652 1.321 RESID 4 (L): CB 41.594 41.594 41.809 -0.215 RESID 4 (L): H 8.700 8.700 8.856 -0.156 RESID 5 (G): N 126.963 126.963 104.867 22.096 RESID 5 (G): CA 46.887 46.887 47.017 -0.130 RESID 5 (G): H 8.814 8.814 8.383 0.431 RESID 6 (D): N 125.167 125.167 123.338 1.829 RESID 6 (D): HA 4.369 4.369 4.564 -0.195 RESID 6 (D): CA 57.972 57.972 56.664 1.308 RESID 6 (D): CB 40.957 40.957 40.863 0.094 RESID 6 (D): H 8.119 8.119 8.022 0.097 RESID 7 (Q): N 119.521 119.521 119.495 0.026 RESID 7 (Q): HA 4.160 4.160 3.947 0.213 RESID 7 (Q): CA 59.404 59.404 59.143 0.261 RESID 7 (Q): CB 29.199 29.199 28.983 0.216 RESID 7 (Q): H 8.398 8.398 8.166 0.232 RESID 8 (L): N 121.234 121.234 119.858 1.376 RESID 8 (L): HA 3.801 3.801 3.815 -0.014 RESID 8 (L): CA 57.722 57.722 58.092 -0.370 RESID 8 (L): CB 42.403 42.403 41.365 1.038 RESID 8 (L): H 9.087 9.087 8.307 0.780 RESID 9 (T): N 116.094 116.094 112.835 3.259 RESID 9 (T): HA 3.513 3.513 3.919 -0.406 RESID 9 (T): CA 68.886 68.886 66.275 2.611 RESID 9 (T): CB 67.968 67.968 68.423 -0.455 RESID 9 (T): H 8.188 8.188 8.034 0.154 RESID 10 (S): N 115.044 115.044 118.670 -3.626 RESID 10 (S): HA 4.154 4.154 4.053 0.101 RESID 10 (S): CA 61.898 61.898 62.896 -0.998 RESID 10 (S): CB 62.900 62.900 63.064 -0.164 RESID 10 (S): H 7.801 7.801 8.566 -0.765 RESID 11 (T): N 119.022 119.022 118.832 0.190 RESID 11 (T): HA 3.920 3.920 3.966 -0.046 RESID 11 (T): CA 67.747 67.747 66.756 0.991 RESID 11 (T): CB 68.804 68.804 68.624 0.181 RESID 11 (T): H 8.147 8.147 8.025 0.122 RESID 12 (L): N 120.609 120.609 122.584 -1.975 RESID 12 (L): HA 3.890 3.890 3.889 0.001 RESID 12 (L): CA 58.265 58.265 58.166 0.099 RESID 12 (L): CB 42.598 42.598 41.490 1.108 RESID 12 (L): H 8.368 8.368 8.445 -0.077 RESID 13 (A): N 119.231 119.231 120.451 -1.220 RESID 13 (A): HA 3.816 3.816 3.983 -0.167 RESID 13 (A): CA 55.729 55.729 54.978 0.751 RESID 13 (A): CB 17.422 17.422 18.075 -0.653 RESID 13 (A): H 8.755 8.755 8.643 0.112 RESID 14 (S): N 116.251 116.251 115.807 0.444 RESID 14 (S): HA 4.052 4.052 4.076 -0.024 RESID 14 (S): CA 62.079 62.079 62.353 -0.274 RESID 14 (S): CB 63.111 63.111 62.993 0.117 RESID 14 (S): H 8.318 8.318 7.723 0.595 RESID 15 (A): N 121.629 121.629 123.573 -1.944 RESID 15 (A): HA 4.166 4.166 4.077 0.089 RESID 15 (A): CA 54.918 54.918 54.717 0.201 RESID 15 (A): CB 18.397 18.397 18.573 -0.176 RESID 15 (A): H 7.943 7.943 8.174 -0.231 RESID 16 (L): N 112.541 112.541 118.338 -5.797 RESID 16 (L): HA 3.885 3.885 4.081 -0.196 RESID 16 (L): CA 57.731 57.731 57.104 0.627 RESID 16 (L): CB 42.208 42.208 41.634 0.574 RESID 16 (L): H 8.083 8.083 8.204 -0.121 RESID 17 (T): N 116.527 116.527 113.659 2.868 RESID 17 (T): HA 3.388 3.388 4.127 -0.739 RESID 17 (T): CA 67.972 67.972 65.778 2.195 RESID 17 (T): CB 68.860 68.860 68.896 -0.036 RESID 17 (T): H 8.044 8.044 7.808 0.236 RESID 18 (K): N 115.841 115.841 118.023 -2.182 RESID 18 (K): HA 4.142 4.142 4.526 -0.384 RESID 18 (K): CA 56.859 56.859 55.019 1.840 RESID 18 (K): CB 34.271 34.271 32.711 1.560 RESID 18 (K): H 6.810 6.810 7.422 -0.612 RESID 19 (T): N 108.482 108.482 113.248 -4.766 RESID 19 (T): HA 4.088 4.088 4.917 -0.829 RESID 19 (T): CA 61.656 61.656 60.049 1.607 RESID 19 (T): CB 70.168 70.168 71.846 -1.678 RESID 19 (T): H 7.419 7.419 7.246 0.173 RESID 20 (N): N 126.031 126.031 125.020 1.011 RESID 20 (N): HA 4.304 4.304 4.369 -0.065 RESID 20 (N): CA 57.247 57.247 56.380 0.867 RESID 20 (N): CB 39.033 39.033 37.691 1.343 RESID 20 (N): H 11.715 11.715 8.954 2.761 RESID 21 (T): N 119.223 119.223 115.970 3.253 RESID 21 (T): HA 3.723 3.723 4.063 -0.340 RESID 21 (T): CA 68.803 68.803 65.912 2.891 RESID 21 (T): CB 70.168 70.168 68.786 1.382 RESID 21 (T): H 10.495 10.495 8.888 1.607 RESID 22 (L): N 119.484 119.484 119.296 0.188 RESID 22 (L): HA 3.920 3.920 4.520 -0.600 RESID 22 (L): CA 57.360 57.360 56.000 1.360 RESID 22 (L): CB 40.983 40.983 42.523 -1.540 RESID 22 (L): H 7.908 7.908 8.189 -0.281 RESID 23 (K): N 121.033 121.033 120.406 0.627 RESID 23 (K): HA 3.843 3.843 3.978 -0.135 RESID 23 (K): CA 61.078 61.078 60.015 1.063 RESID 23 (K): CB 32.210 32.210 32.160 0.050 RESID 23 (K): H 7.968 7.968 8.526 -0.558 RESID 24 (A): N 121.376 121.376 121.850 -0.474 RESID 24 (A): HA 4.118 4.118 4.105 0.013 RESID 24 (A): CA 54.892 54.892 55.341 -0.449 RESID 24 (A): CB 18.564 18.564 18.295 0.269 RESID 24 (A): H 8.239 8.239 8.345 -0.106 RESID 25 (V): N 118.009 118.009 113.414 4.595 RESID 25 (V): HA 3.244 3.244 3.559 -0.315 RESID 25 (V): CA 67.420 67.420 65.396 2.024 RESID 25 (V): CB 31.904 31.904 31.623 0.281 RESID 25 (V): H 7.972 7.972 7.580 0.392 RESID 26 (S): N 113.107 113.107 116.554 -3.447 RESID 26 (S): HA 3.645 3.645 3.942 -0.297 RESID 26 (S): CA 62.157 62.157 61.332 0.825 RESID 26 (S): CB 63.206 63.206 63.255 -0.049 RESID 26 (S): H 8.092 8.092 7.995 0.097 RESID 27 (A): N 122.069 122.069 122.657 -0.588 RESID 27 (A): HA 4.178 4.178 4.206 -0.028 RESID 27 (A): CA 54.504 54.504 54.388 0.116 RESID 27 (A): CB 18.676 18.676 18.057 0.619 RESID 27 (A): H 8.224 8.224 8.104 0.120 RESID 28 (S): N 111.990 111.990 112.219 -0.229 RESID 28 (S): HA 4.298 4.298 4.283 0.015 RESID 28 (S): CA 60.051 60.051 58.053 1.998 RESID 28 (S): CB 64.376 64.376 63.314 1.062 RESID 28 (S): H 7.441 7.441 7.534 -0.093 RESID 29 (K): N 116.653 116.653 118.476 -1.823 RESID 29 (K): HA 4.010 4.010 4.078 -0.068 RESID 29 (K): CA 56.859 56.859 56.463 0.396 RESID 29 (K): CB 30.957 30.957 30.209 0.748 RESID 29 (K): H 7.725 7.725 7.518 0.207 RESID 30 (P): HA 4.501 4.501 4.301 0.200 RESID 30 (P): CA 62.709 62.709 63.935 -1.226 RESID 30 (P): CB 30.906 30.906 32.413 -1.508 RESID 31 (S): N 115.595 115.595 111.102 4.493 RESID 31 (S): HA 4.286 4.286 4.507 -0.221 RESID 31 (S): CA 57.739 57.739 57.420 0.319 RESID 31 (S): CB 64.515 64.515 64.514 0.001 RESID 31 (S): H 8.349 8.349 7.781 0.568 RESID 32 (A): N 124.266 124.266 125.606 -1.340 RESID 32 (A): HA 4.351 4.351 4.095 0.256 RESID 32 (A): CA 55.772 55.772 54.289 1.483 RESID 32 (A): CB 18.954 18.954 18.717 0.237 RESID 32 (A): H 9.039 9.039 8.845 0.194 RESID 33 (N): N 111.722 111.722 117.145 -5.423 RESID 33 (N): HA 4.274 4.274 4.498 -0.224 RESID 33 (N): CA 56.402 56.402 55.776 0.626 RESID 33 (N): CB 37.780 37.780 37.469 0.311 RESID 33 (N): H 8.301 8.301 8.690 -0.389 RESID 34 (V): N 123.804 123.804 116.955 6.849 RESID 34 (V): HA 3.166 3.166 3.692 -0.526 RESID 34 (V): CA 66.634 66.634 64.614 2.020 RESID 34 (V): CB 31.347 31.347 30.864 0.483 RESID 34 (V): H 7.376 7.376 7.186 0.190 RESID 35 (A): N 122.314 122.314 123.262 -0.948 RESID 35 (A): HA 3.591 3.591 3.869 -0.278 RESID 35 (A): CA 56.255 56.255 55.429 0.826 RESID 35 (A): CB 18.063 18.063 18.357 -0.294 RESID 35 (A): H 8.558 8.558 8.397 0.161 RESID 36 (V): N 115.595 115.595 117.958 -2.363 RESID 36 (V): HA 3.316 3.316 3.694 -0.378 RESID 36 (V): CA 67.756 67.756 66.582 1.174 RESID 36 (V): CB 32.099 32.099 31.218 0.881 RESID 36 (V): H 8.507 8.507 7.551 0.956 RESID 37 (A): N 126.247 126.247 123.652 2.595 RESID 37 (A): HA 4.040 4.040 4.231 -0.191 RESID 37 (A): CA 56.048 56.048 54.912 1.136 RESID 37 (A): CB 18.091 18.091 18.625 -0.534 RESID 37 (A): H 7.801 7.801 7.319 0.482 RESID 38 (I): N 118.344 118.344 119.056 -0.712 RESID 38 (I): HA 3.561 3.561 3.775 -0.214 RESID 38 (I): CA 66.263 66.263 65.761 0.502 RESID 38 (I): CB 39.395 39.395 38.226 1.169 RESID 38 (I): H 8.305 8.305 8.131 0.174 RESID 39 (V): N 117.264 117.264 120.150 -2.886 RESID 39 (V): HA 3.573 3.573 3.677 -0.104 RESID 39 (V): CA 67.074 67.074 66.257 0.817 RESID 39 (V): CB 32.127 32.127 31.859 0.268 RESID 39 (V): H 8.331 8.331 8.214 0.117 RESID 40 (T): N 112.303 112.303 114.844 -2.541 RESID 40 (T): HA 3.831 3.831 3.917 -0.086 RESID 40 (T): CA 67.152 67.152 66.570 0.582 RESID 40 (T): CB 68.776 68.776 68.430 0.346 RESID 40 (T): H 9.029 9.029 8.318 0.711 RESID 41 (S): N 117.085 117.085 118.798 -1.713 RESID 41 (S): HA 4.274 4.274 4.121 0.153 RESID 41 (S): CA 62.182 62.182 62.847 -0.665 RESID 41 (S): CB 63.067 63.067 62.865 0.202 RESID 41 (S): H 7.599 7.599 7.829 -0.230 RESID 42 (G): N 107.258 107.258 109.160 -1.902 RESID 42 (G): CA 47.917 47.917 46.719 1.198 RESID 42 (G): H 7.599 7.599 7.624 -0.025 RESID 43 (L): N 122.262 122.262 122.825 -0.563 RESID 43 (L): HA 3.914 3.914 3.918 -0.004 RESID 43 (L): CA 57.782 57.782 57.865 -0.083 RESID 43 (L): CB 42.876 42.876 41.790 1.086 RESID 43 (L): H 8.595 8.595 8.249 0.346 RESID 44 (K): N 118.851 118.851 118.856 -0.005 RESID 44 (K): HA 3.855 3.855 3.944 -0.089 RESID 44 (K): CA 60.604 60.604 60.158 0.446 RESID 44 (K): CB 32.322 32.322 32.093 0.229 RESID 44 (K): H 8.589 8.589 8.360 0.229 RESID 45 (K): N 118.322 118.322 119.982 -1.660 RESID 45 (K): HA 4.160 4.160 4.051 0.109 RESID 45 (K): CA 58.326 58.326 58.883 -0.557 RESID 45 (K): CB 32.492 32.492 32.242 0.250 RESID 45 (K): H 7.189 7.189 7.686 -0.497 RESID 46 (A): N 121.301 121.301 122.179 -0.878 RESID 46 (A): HA 3.831 3.831 4.091 -0.260 RESID 46 (A): CA 55.539 55.539 55.019 0.520 RESID 46 (A): CB 20.152 20.152 18.511 1.641 RESID 46 (A): H 8.060 8.060 8.033 0.027 RESID 47 (L): N 116.206 116.206 117.144 -0.938 RESID 47 (L): HA 3.902 3.902 4.009 -0.107 RESID 47 (L): CA 57.929 57.929 57.373 0.556 RESID 47 (L): CB 40.426 40.426 41.622 -1.196 RESID 47 (L): H 9.045 9.045 8.308 0.737 RESID 48 (G): N 106.001 106.001 106.699 -0.698 RESID 48 (G): CA 46.859 46.859 46.861 -0.002 RESID 48 (G): H 7.739 7.739 8.228 -0.489 RESID 49 (A): N 125.570 125.570 123.878 1.692 RESID 49 (A): HA 4.178 4.178 4.338 -0.160 RESID 49 (A): CA 54.573 54.573 53.949 0.624 RESID 49 (A): CB 18.369 18.369 18.803 -0.434 RESID 49 (A): H 7.763 7.763 7.859 -0.096 RESID 50 (L): N 116.176 116.176 116.666 -0.490 RESID 50 (L): HA 4.178 4.178 4.384 -0.206 RESID 50 (L): CA 54.961 54.961 53.772 1.189 RESID 50 (L): CB 44.213 44.213 41.848 2.365 RESID 50 (L): H 7.519 7.519 7.188 0.331 RESID 51 (R): N 115.327 115.327 116.041 -0.714 RESID 51 (R): HA 3.920 3.920 3.910 0.010 RESID 51 (R): CA 56.894 56.894 56.871 0.023 RESID 51 (R): CB 27.559 27.559 27.165 0.394 RESID 51 (R): H 7.782 7.782 7.444 0.338 RESID 52 (I): N 118.612 118.612 118.911 -0.299 RESID 52 (I): HA 4.052 4.052 4.075 -0.023 RESID 52 (I): CA 59.465 59.465 58.951 0.514 RESID 52 (I): CB 36.778 36.778 37.801 -1.023 RESID 52 (I): H 7.381 7.381 8.069 -0.688 RESID 53 (N): N 124.728 124.728 125.381 -0.653 RESID 53 (N): HA 4.435 4.435 4.541 -0.106 RESID 53 (N): CA 54.219 54.219 53.782 0.437 RESID 53 (N): CB 39.897 39.897 40.111 -0.214 RESID 53 (N): H 8.503 8.503 8.406 0.097 RESID 54 (A): HA 4.064 4.064 4.225 -0.161 RESID 54 (A): CA 55.772 55.772 54.667 1.105 RESID 54 (A): CB 18.926 18.926 18.958 -0.032 RESID 55 (G): N 108.675 108.675 107.544 1.131 RESID 55 (G): CA 47.165 47.165 46.665 0.500 RESID 55 (G): H 8.479 8.479 8.794 -0.315 RESID 56 (V): N 124.251 124.251 121.815 2.436 RESID 56 (V): HA 3.687 3.687 3.910 -0.223 RESID 56 (V): CA 66.160 66.160 64.840 1.321 RESID 56 (V): CB 31.598 31.598 31.892 -0.294 RESID 56 (V): H 8.035 8.035 7.837 0.198 RESID 57 (S): N 115.290 115.290 115.334 -0.044 RESID 57 (S): HA 3.992 3.992 4.148 -0.156 RESID 57 (S): CA 62.881 62.881 61.491 1.390 RESID 57 (S): CB 62.733 62.733 62.175 0.558 RESID 57 (S): H 8.551 8.551 8.528 0.022 RESID 58 (S): N 117.711 117.711 118.174 -0.463 RESID 58 (S): HA 4.238 4.238 4.370 -0.132 RESID 58 (S): CA 61.656 61.656 60.785 0.871 RESID 58 (S): CB 62.800 62.800 63.111 -0.311 RESID 58 (S): H 8.176 8.176 7.816 0.360 RESID 59 (Q): N 122.746 122.746 121.573 1.173 RESID 59 (Q): HA 4.046 4.046 4.150 -0.104 RESID 59 (Q): CA 59.249 59.249 58.209 1.040 RESID 59 (Q): CB 28.980 28.980 28.411 0.569 RESID 59 (Q): H 7.737 7.737 7.585 0.152 RESID 60 (L): N 121.748 121.748 121.644 0.104 RESID 60 (L): HA 3.980 3.980 4.116 -0.136 RESID 60 (L): CA 60.483 60.483 58.203 2.280 RESID 60 (L): CB 43.378 43.378 42.244 1.134 RESID 60 (L): H 8.804 8.804 8.173 0.631 RESID 61 (T): N 114.366 114.366 113.573 0.793 RESID 61 (T): HA 3.675 3.675 4.022 -0.347 RESID 61 (T): CA 67.713 67.713 66.303 1.410 RESID 61 (T): CB 67.968 67.968 68.487 -0.519 RESID 61 (T): H 8.654 8.654 7.728 0.926 RESID 62 (S): N 119.141 119.141 119.831 -0.690 RESID 62 (S): HA 4.232 4.232 4.312 -0.080 RESID 62 (S): CA 62.217 62.217 62.047 0.170 RESID 62 (S): CB 62.900 62.900 62.965 -0.065 RESID 62 (S): H 8.161 8.161 7.581 0.580 RESID 63 (A): N 124.393 124.393 124.739 -0.346 RESID 63 (A): HA 4.178 4.178 4.006 0.172 RESID 63 (A): CA 55.418 55.418 55.004 0.414 RESID 63 (A): CB 19.066 19.066 18.346 0.720 RESID 63 (A): H 7.921 7.921 8.018 -0.097 RESID 64 (V): N 118.888 118.888 118.866 0.022 RESID 64 (V): HA 3.765 3.765 3.749 0.016 RESID 64 (V): CA 66.419 66.419 65.681 0.738 RESID 64 (V): CB 31.966 31.966 30.945 1.021 RESID 64 (V): H 8.548 8.548 8.280 0.268 RESID 65 (S): N 115.469 115.469 114.963 0.506 RESID 65 (S): HA 3.920 3.920 4.077 -0.157 RESID 65 (S): CA 63.235 63.235 62.146 1.089 RESID 65 (S): CB 63.291 63.291 62.937 0.354 RESID 65 (S): H 8.360 8.360 8.179 0.181 RESID 66 (Q): N 118.918 118.918 122.882 -3.964 RESID 66 (Q): HA 3.938 3.938 4.106 -0.168 RESID 66 (Q): CA 58.844 58.844 58.597 0.247 RESID 66 (Q): CB 28.810 28.810 28.498 0.312 RESID 66 (Q): H 7.676 7.676 7.450 0.226 RESID 67 (A): N 120.720 120.720 120.587 0.133 RESID 67 (A): HA 4.154 4.154 4.122 0.032 RESID 67 (A): CA 55.323 55.323 54.894 0.429 RESID 67 (A): CB 19.483 19.483 18.830 0.653 RESID 67 (A): H 7.390 7.390 7.812 -0.422 RESID 68 (V): N 119.335 119.335 117.087 2.248 RESID 68 (V): HA 3.447 3.447 3.693 -0.246 RESID 68 (V): CA 66.591 66.591 65.317 1.274 RESID 68 (V): CB 31.514 31.514 31.273 0.241 RESID 68 (V): H 9.069 9.069 8.058 1.011 RESID 69 (A): N 122.568 122.568 119.429 3.139 RESID 69 (A): HA 3.962 3.962 4.293 -0.331 RESID 69 (A): CA 54.512 54.512 53.560 0.952 RESID 69 (A): CB 18.035 18.035 18.421 -0.386 RESID 69 (A): H 8.370 8.370 7.800 0.570 RESID 70 (N): N 113.242 113.242 116.432 -3.190 RESID 70 (N): HA 4.651 4.651 4.762 -0.111 RESID 70 (N): CA 52.994 52.994 54.081 -1.087 RESID 70 (N): CB 39.897 39.897 39.786 0.111 RESID 70 (N): H 6.987 6.987 7.592 -0.605 RESID 71 (V): N 122.456 122.456 118.652 3.804 RESID 71 (V): HA 3.591 3.591 3.824 -0.233 RESID 71 (V): CA 63.037 63.037 62.919 0.118 RESID 71 (V): CB 31.598 31.598 32.116 -0.518 RESID 71 (V): H 7.284 7.284 7.426 -0.142 RESID 72 (R): N 108.757 108.757 116.738 -7.981 RESID 72 (R): HA 4.387 4.387 4.064 0.324 RESID 72 (R): CA 54.487 54.487 56.245 -1.758 RESID 72 (R): CB 29.840 29.840 27.500 2.341 RESID 72 (R): H 8.700 8.700 7.568 1.132 RESID 73 (P): HA 4.399 4.399 4.614 -0.215 RESID 73 (P): CA 64.339 64.339 63.351 0.988 RESID 73 (P): CB 32.043 32.043 32.069 -0.026 RESID 74 (G): N 111.647 111.647 107.788 3.859 RESID 74 (G): CA 45.188 45.188 45.173 0.015 RESID 74 (G): H 9.447 9.447 8.880 0.567 RESID 75 (S): N 116.057 116.057 116.091 -0.034 RESID 75 (S): HA 4.477 4.477 4.705 -0.228 RESID 75 (S): CA 60.509 60.509 56.543 3.966 RESID 75 (S): CB 64.710 64.710 65.454 -0.744 RESID 75 (S): H 7.600 7.600 7.995 -0.395 RESID 76 (S): N 118.456 118.456 119.219 -0.763 RESID 76 (S): HA 4.693 4.693 4.498 0.195 RESID 76 (S): CA 57.247 57.247 57.588 -0.341 RESID 76 (S): CB 63.011 63.011 63.634 -0.623 RESID 76 (S): H 8.726 8.726 8.886 -0.160 RESID 77 (P): HA 4.262 4.262 4.421 -0.159 RESID 77 (P): CA 66.565 66.565 64.564 2.002 RESID 77 (P): CB 32.350 32.350 31.951 0.399 RESID 78 (A): N 117.189 117.189 121.451 -4.262 RESID 78 (A): HA 4.513 4.513 4.273 0.240 RESID 78 (A): CA 54.590 54.590 54.548 0.042 RESID 78 (A): CB 18.982 18.982 18.590 0.392 RESID 78 (A): H 8.085 8.085 8.322 -0.237 RESID 79 (V): N 119.946 119.946 116.181 3.765 RESID 79 (V): HA 3.609 3.609 3.755 -0.146 RESID 79 (V): CA 66.307 66.307 65.435 0.872 RESID 79 (V): CB 31.820 31.820 30.364 1.456 RESID 79 (V): H 7.741 7.741 7.516 0.225 RESID 80 (Y): N 117.577 117.577 120.163 -2.586 RESID 80 (Y): HA 3.867 3.867 4.051 -0.184 RESID 80 (Y): CA 63.675 63.675 62.413 1.262 RESID 80 (Y): CB 39.924 39.924 37.884 2.040 RESID 80 (Y): H 7.207 7.207 7.495 -0.288 RESID 81 (A): N 118.761 118.761 119.319 -0.558 RESID 81 (A): HA 3.711 3.711 3.935 -0.224 RESID 81 (A): CA 55.781 55.781 54.875 0.906 RESID 81 (A): CB 20.792 20.792 18.434 2.358 RESID 81 (A): H 8.962 8.962 8.045 0.917 RESID 82 (K): N 117.778 117.778 119.544 -1.766 RESID 82 (K): HA 3.807 3.807 4.048 -0.241 RESID 82 (K): CA 60.155 60.155 59.128 1.027 RESID 82 (K): CB 32.322 32.322 32.492 -0.170 RESID 82 (K): H 7.727 7.727 7.661 0.066 RESID 83 (A): N 120.810 120.810 119.488 1.322 RESID 83 (A): HA 4.022 4.022 4.141 -0.119 RESID 83 (A): CA 54.366 54.366 54.402 -0.036 RESID 83 (A): CB 18.453 18.453 18.766 -0.313 RESID 83 (A): H 7.182 7.182 8.108 -0.926 RESID 84 (I): N 109.964 109.964 115.801 -5.837 RESID 84 (I): HA 3.861 3.861 4.022 -0.161 RESID 84 (I): CA 63.373 63.373 62.902 0.471 RESID 84 (I): CB 40.342 40.342 38.878 1.464 RESID 84 (I): H 7.109 7.109 7.135 -0.026 RESID 85 (A): N 120.162 120.162 123.108 -2.946 RESID 85 (A): HA 3.777 3.777 4.338 -0.561 RESID 85 (A): CA 55.789 55.789 54.687 1.102 RESID 85 (A): CB 20.931 20.931 18.176 2.755 RESID 85 (A): H 8.770 8.770 7.739 1.031 RESID 86 (A): N 116.824 116.824 123.038 -6.214 RESID 86 (A): HA 4.310 4.310 4.129 0.181 RESID 86 (A): CA 56.756 56.756 56.652 0.104 RESID 86 (A): CB 15.417 15.417 16.430 -1.013 RESID 86 (A): H 8.513 8.513 8.491 0.022 RESID 87 (P): HA 4.405 4.405 4.365 0.040 RESID 87 (P): CA 65.185 65.185 65.359 -0.174 RESID 87 (P): CB 30.734 30.734 31.174 -0.440 RESID 88 (S): N 108.653 108.653 114.876 -6.223 RESID 88 (S): HA 3.861 3.861 4.252 -0.391 RESID 88 (S): CA 62.735 62.735 62.641 0.094 RESID 88 (S): CB 63.039 63.039 63.249 -0.210 RESID 88 (S): H 6.474 6.474 7.840 -1.366 RESID 89 (V): N 120.951 120.951 120.151 0.800 RESID 89 (V): HA 3.226 3.226 3.742 -0.516 RESID 89 (V): CA 67.644 67.644 65.911 1.733 RESID 89 (V): CB 30.929 30.929 31.085 -0.157 RESID 89 (V): H 8.220 8.220 8.388 -0.168 RESID 90 (Q): N 117.435 117.435 118.568 -1.133 RESID 90 (Q): HA 3.873 3.873 3.982 -0.109 RESID 90 (Q): CA 59.818 59.818 58.897 0.921 RESID 90 (Q): CB 28.256 28.256 28.371 -0.115 RESID 90 (Q): H 7.922 7.922 7.954 -0.032 RESID 91 (I): N 117.875 117.875 119.484 -1.609 RESID 91 (I): HA 4.052 4.052 3.878 0.174 RESID 91 (I): CA 63.201 63.201 62.702 0.499 RESID 91 (I): CB 37.613 37.613 37.546 0.067 RESID 91 (I): H 7.532 7.532 7.385 0.147 RESID 92 (L): N 123.357 123.357 120.295 3.062 RESID 92 (L): HA 3.807 3.807 3.981 -0.174 RESID 92 (L): CA 59.171 59.171 58.343 0.828 RESID 92 (L): CB 41.205 41.205 41.906 -0.701 RESID 92 (L): H 8.481 8.481 8.101 0.380 RESID 93 (V): N 118.180 118.180 118.095 0.085 RESID 93 (V): HA 3.873 3.873 3.745 0.128 RESID 93 (V): CA 66.496 66.496 65.178 1.318 RESID 93 (V): CB 31.765 31.765 31.721 0.044 RESID 93 (V): H 8.777 8.777 8.373 0.404 RESID 94 (S): N 118.471 118.471 114.380 4.091 RESID 94 (S): HA 4.226 4.226 4.331 -0.105 RESID 94 (S): CA 62.390 62.390 60.433 1.957 RESID 94 (S): CB 62.733 62.733 63.372 -0.639 RESID 94 (S): H 8.660 8.660 7.669 0.991 RESID 95 (S): N 112.698 112.698 113.971 -1.273 RESID 95 (S): HA 4.441 4.441 4.572 -0.131 RESID 95 (S): CA 59.301 59.301 58.293 1.008 RESID 95 (S): CB 65.935 65.935 64.056 1.879 RESID 95 (S): H 8.048 8.048 7.383 0.665 RESID 96 (G): N 110.277 110.277 109.986 0.291 RESID 96 (G): CA 45.968 45.968 45.830 0.138 RESID 96 (G): H 7.955 7.955 7.817 0.138 RESID 97 (S): N 115.595 115.595 115.655 -0.060 RESID 97 (S): HA 4.292 4.292 4.205 0.087 RESID 97 (S): CA 61.535 61.535 60.409 1.126 RESID 97 (S): CB 64.042 64.042 63.647 0.395 RESID 97 (S): H 8.216 8.216 8.138 0.078 RESID 98 (V): N 116.579 116.579 116.005 0.574 RESID 98 (V): HA 4.884 4.884 4.378 0.506 RESID 98 (V): CA 59.111 59.111 60.142 -1.031 RESID 98 (V): CB 35.051 35.051 33.472 1.579 RESID 98 (V): H 7.288 7.288 7.211 0.077 RESID 99 (N): N 123.722 123.722 123.795 -0.073 RESID 99 (N): HA 4.627 4.627 4.854 -0.227 RESID 99 (N): CA 51.838 51.838 51.995 -0.157 RESID 99 (N): CB 40.676 40.676 40.614 0.062 RESID 99 (N): H 9.179 9.179 8.497 0.682 RESID 100 (N): N 115.148 115.148 118.370 -3.222 RESID 100 (N): HA 4.292 4.292 4.736 -0.444 RESID 100 (N): CA 56.894 56.894 53.703 3.191 RESID 100 (N): CB 38.281 38.281 37.168 1.113 RESID 100 (N): H 8.667 8.667 8.752 -0.085 RESID 101 (N): N 115.201 115.201 117.432 -2.231 RESID 101 (N): HA 4.711 4.711 4.724 -0.013 RESID 101 (N): CA 55.306 55.306 55.209 0.097 RESID 101 (N): CB 39.256 39.256 39.709 -0.453 RESID 101 (N): H 8.471 8.471 8.369 0.102 RESID 102 (N): N 116.780 116.780 118.321 -1.541 RESID 102 (N): HA 5.124 5.124 4.908 0.216 RESID 102 (N): CA 51.950 51.950 53.517 -1.567 RESID 102 (N): CB 39.089 39.089 40.238 -1.149 RESID 102 (N): H 7.854 7.854 8.016 -0.162 RESID 103 (A): N 121.808 121.808 124.160 -2.352 RESID 103 (A): HA 3.747 3.747 3.907 -0.160 RESID 103 (A): CA 57.058 57.058 55.944 1.114 RESID 103 (A): CB 19.511 19.511 18.561 0.950 RESID 103 (A): H 7.447 7.447 7.811 -0.364 RESID 104 (K): N 114.873 114.873 117.620 -2.747 RESID 104 (K): HA 3.992 3.992 4.060 -0.068 RESID 104 (K): CA 60.284 60.284 59.129 1.155 RESID 104 (K): CB 32.322 32.322 31.612 0.710 RESID 104 (K): H 8.344 8.344 8.622 -0.278 RESID 105 (Q): N 120.720 120.720 120.304 0.416 RESID 105 (Q): HA 4.094 4.094 4.147 -0.053 RESID 105 (Q): CA 59.137 59.137 58.999 0.138 RESID 105 (Q): CB 28.339 28.339 28.665 -0.326 RESID 105 (Q): H 7.892 7.892 7.403 0.489 RESID 106 (V): N 120.556 120.556 120.577 -0.021 RESID 106 (V): HA 3.567 3.567 3.798 -0.231 RESID 106 (V): CA 66.496 66.496 64.820 1.676 RESID 106 (V): CB 31.848 31.848 31.340 0.508 RESID 106 (V): H 8.693 8.693 8.717 -0.024 RESID 107 (A): N 119.655 119.655 121.534 -1.879 RESID 107 (A): HA 3.813 3.813 3.969 -0.156 RESID 107 (A): CA 55.884 55.884 55.418 0.466 RESID 107 (A): CB 18.174 18.174 18.022 0.152 RESID 107 (A): H 8.750 8.750 8.043 0.707 RESID 108 (S): N 115.469 115.469 114.250 1.219 RESID 108 (S): HA 4.304 4.304 4.231 0.073 RESID 108 (S): CA 61.950 61.950 61.720 0.230 RESID 108 (S): CB 63.290 63.290 63.245 0.045 RESID 108 (S): H 8.162 8.162 7.789 0.373 RESID 109 (T): N 119.201 119.201 119.761 -0.560 RESID 109 (T): HA 4.052 4.052 4.315 -0.263 RESID 109 (T): CA 67.195 67.195 66.090 1.105 RESID 109 (T): CB 68.832 68.832 68.892 -0.060 RESID 109 (T): H 8.218 8.218 8.085 0.133 RESID 110 (L): N 122.329 122.329 123.837 -1.508 RESID 110 (L): HA 3.920 3.920 3.934 -0.014 RESID 110 (L): CA 59.025 59.025 59.137 -0.112 RESID 110 (L): CB 43.211 43.211 41.865 1.346 RESID 110 (L): H 9.083 9.083 8.467 0.616 RESID 111 (S): N 113.018 113.018 113.937 -0.919 RESID 111 (S): HA 3.747 3.747 4.055 -0.308 RESID 111 (S): CA 63.848 63.848 62.474 1.374 RESID 111 (S): CB 63.958 63.958 62.609 1.349 RESID 111 (S): H 8.052 8.052 7.836 0.216 RESID 112 (E): N 122.329 122.329 123.405 -1.076 RESID 112 (E): HA 3.741 3.741 3.892 -0.151 RESID 112 (E): CA 60.431 60.431 59.731 0.700 RESID 112 (E): CB 29.199 29.199 29.535 -0.336 RESID 112 (E): H 8.358 8.358 7.882 0.476 RESID 113 (N): N 113.629 113.629 118.451 -4.822 RESID 113 (N): HA 4.375 4.375 4.502 -0.127 RESID 113 (N): CA 57.523 57.523 56.587 0.937 RESID 113 (N): CB 40.788 40.788 38.898 1.890 RESID 113 (N): H 7.265 7.265 8.336 -1.071 RESID 114 (L): N 118.054 118.054 122.707 -4.653 RESID 114 (L): HA 3.944 3.944 4.098 -0.154 RESID 114 (L): CA 58.619 58.619 58.426 0.193 RESID 114 (L): CB 43.489 43.489 42.128 1.361 RESID 114 (L): H 8.417 8.417 8.671 -0.254 RESID 115 (V): N 115.990 115.990 118.917 -2.927 RESID 115 (V): HA 3.561 3.561 3.580 -0.019 RESID 115 (V): CA 67.730 67.730 66.975 0.755 RESID 115 (V): CB 31.820 31.820 31.248 0.572 RESID 115 (V): H 8.051 8.051 8.463 -0.412 RESID 116 (R): N 116.541 116.541 120.501 -3.960 RESID 116 (R): HA 3.771 3.771 3.894 -0.123 RESID 116 (R): CA 60.552 60.552 60.139 0.413 RESID 116 (R): CB 30.790 30.790 30.066 0.724 RESID 116 (R): H 7.799 7.799 7.973 -0.174 RESID 117 (E): N 116.013 116.013 119.377 -3.364 RESID 117 (E): HA 4.627 4.627 4.149 0.478 RESID 117 (E): CA 57.593 57.593 58.948 -1.355 RESID 117 (E): CB 28.952 28.952 29.157 -0.205 RESID 117 (E): H 8.089 8.089 8.126 -0.037 RESID 118 (M): N 120.497 120.497 119.954 0.543 RESID 118 (M): HA 4.046 4.046 4.290 -0.244 RESID 118 (M): CA 60.845 60.845 59.534 1.311 RESID 118 (M): CB 34.132 34.132 32.625 1.507 RESID 118 (M): H 8.751 8.751 8.627 0.124 RESID 119 (A): N 119.171 119.171 121.164 -1.993 RESID 119 (A): HA 3.819 3.819 4.024 -0.205 RESID 119 (A): CA 55.979 55.979 55.242 0.737 RESID 119 (A): CB 18.954 18.954 18.298 0.656 RESID 119 (A): H 7.903 7.903 8.655 -0.752 RESID 120 (N): N 115.223 115.223 116.254 -1.031 RESID 120 (N): HA 4.465 4.465 4.509 -0.044 RESID 120 (N): CA 56.480 56.480 56.049 0.431 RESID 120 (N): CB 38.922 38.922 38.517 0.404 RESID 120 (N): H 7.687 7.687 7.943 -0.256 RESID 121 (T): N 117.264 117.264 115.899 1.365 RESID 121 (T): HA 3.956 3.956 4.227 -0.271 RESID 121 (T): CA 67.074 67.074 65.936 1.138 RESID 121 (T): CB 68.247 68.247 68.955 -0.708 RESID 121 (T): H 8.726 8.726 7.981 0.745 RESID 122 (A): N 123.581 123.581 125.432 -1.851 RESID 122 (A): HA 3.956 3.956 4.309 -0.353 RESID 122 (A): CA 55.824 55.824 55.070 0.754 RESID 122 (A): CB 16.782 16.782 18.412 -1.630 RESID 122 (A): H 8.955 8.955 8.630 0.325 RESID 123 (R): N 116.698 116.698 116.543 0.155 RESID 123 (R): HA 4.190 4.190 4.113 0.077 RESID 123 (R): CA 59.732 59.732 58.970 0.762 RESID 123 (R): CB 30.233 30.233 29.685 0.548 RESID 123 (R): H 7.439 7.439 8.012 -0.573 RESID 124 (R): N 119.231 119.231 118.463 0.768 RESID 124 (R): HA 4.082 4.082 4.097 -0.015 RESID 124 (R): CA 58.240 58.240 57.605 0.635 RESID 124 (R): CB 29.314 29.314 29.853 -0.539 RESID 124 (R): H 7.669 7.669 7.490 0.179 RESID 125 (Y): N 118.650 118.650 117.969 0.681 RESID 125 (Y): HA 4.567 4.567 4.724 -0.157 RESID 125 (Y): CA 57.748 57.748 56.559 1.189 RESID 125 (Y): CB 38.059 38.059 37.334 0.725 RESID 125 (Y): H 7.606 7.606 7.733 -0.127 RESID 126 (R): N 110.322 110.322 116.568 -6.246 RESID 126 (R): HA 3.789 3.789 4.062 -0.273 RESID 126 (R): CA 57.860 57.860 57.663 0.197 RESID 126 (R): CB 27.866 27.866 29.343 -1.477 RESID 126 (R): H 7.657 7.657 7.753 -0.096 RESID 127 (V): N 120.877 120.877 119.227 1.650 RESID 127 (V): HA 4.004 4.004 4.243 -0.239 RESID 127 (V): CA 62.105 62.105 60.778 1.327 RESID 127 (V): CB 31.681 31.681 29.809 1.871 RESID 127 (V): H 7.601 7.601 8.073 -0.472 RESID 128 (N): N 125.726 125.726 120.141 5.585 RESID 128 (N): HA 4.663 4.663 4.488 0.175 RESID 128 (N): CA 52.787 52.787 53.873 -1.086 RESID 128 (N): CB 39.476 39.476 38.894 0.582 RESID 128 (N): H 8.604 8.604 7.536 1.068 RESID 129 (V): N 126.963 126.963 123.579 3.384 RESID 129 (V): HA 4.286 4.286 4.342 -0.056 RESID 129 (V): CA 59.637 59.637 59.154 0.483 RESID 129 (V): CB 33.101 33.101 34.289 -1.188 RESID 129 (V): H 8.223 8.223 8.322 -0.099 RESID 130 (P): HA 4.435 4.435 4.562 -0.127 RESID 130 (P): CA 63.045 63.045 62.539 0.506 RESID 130 (P): CB 32.795 32.795 32.856 -0.061 RESID 131 (E): N 125.786 125.786 124.294 1.492 RESID 131 (E): HA 3.944 3.944 3.869 0.075 RESID 131 (E): CA 60.431 60.431 59.899 0.532 RESID 131 (E): CB 29.147 29.147 29.215 -0.068 RESID 131 (E): H 9.135 9.135 9.081 0.054 RESID 132 (A): N 119.640 119.640 120.328 -0.688 RESID 132 (A): HA 4.183 4.183 4.193 -0.010 RESID 132 (A): CA 55.341 55.341 54.666 0.675 RESID 132 (A): CB 18.314 18.314 18.267 0.047 RESID 132 (A): H 9.105 9.105 8.293 0.812 RESID 133 (S): N 114.523 114.523 114.125 0.398 RESID 133 (S): HA 4.328 4.328 4.292 0.036 RESID 133 (S): CA 61.673 61.673 60.791 0.881 RESID 133 (S): CB 62.621 62.621 63.763 -1.142 RESID 133 (S): H 7.417 7.417 7.888 -0.471 RESID 134 (V): N 124.609 124.609 122.192 2.417 RESID 134 (V): HA 3.495 3.495 3.753 -0.258 RESID 134 (V): CA 66.867 66.867 65.985 0.882 RESID 134 (V): CB 31.514 31.514 31.281 0.233 RESID 134 (V): H 7.731 7.731 7.920 -0.189 RESID 135 (Q): N 118.590 118.590 119.017 -0.427 RESID 135 (Q): HA 3.932 3.932 3.992 -0.060 RESID 135 (Q): CA 59.154 59.154 58.905 0.249 RESID 135 (Q): CB 27.810 27.810 27.078 0.732 RESID 135 (Q): H 8.247 8.247 8.329 -0.082 RESID 136 (A): N 121.867 121.867 121.968 -0.101 RESID 136 (A): HA 4.184 4.184 4.034 0.150 RESID 136 (A): CA 55.229 55.229 54.972 0.257 RESID 136 (A): CB 17.924 17.924 18.025 -0.101 RESID 136 (A): H 7.617 7.617 7.811 -0.194 RESID 137 (D): N 121.450 121.450 119.052 2.398 RESID 137 (D): HA 4.423 4.423 4.423 -0.000 RESID 137 (D): CA 57.480 57.480 57.275 0.205 RESID 137 (D): CB 41.735 41.735 40.259 1.476 RESID 137 (D): H 8.097 8.097 7.425 0.672 RESID 138 (V): N 121.018 121.018 119.570 1.448 RESID 138 (V): HA 3.543 3.543 3.690 -0.147 RESID 138 (V): CA 67.644 67.644 66.485 1.159 RESID 138 (V): CB 31.625 31.625 31.355 0.270 RESID 138 (V): H 8.630 8.630 8.021 0.609 RESID 139 (S): N 117.279 117.279 116.394 0.885 RESID 139 (S): HA 4.087 4.087 4.338 -0.251 RESID 139 (S): CA 62.191 62.191 62.124 0.067 RESID 139 (S): CB 62.996 62.996 63.168 -0.172 RESID 139 (S): H 8.146 8.146 8.043 0.103 RESID 140 (L): N 123.402 123.402 122.518 0.884 RESID 140 (L): HA 4.184 4.184 4.206 -0.022 RESID 140 (L): CA 59.025 59.025 58.090 0.936 RESID 140 (L): CB 42.459 42.459 42.069 0.390 RESID 140 (L): H 8.283 8.283 7.657 0.626 RESID 141 (V): N 112.944 112.944 116.160 -3.216 RESID 141 (V): HA 3.956 3.956 3.677 0.279 RESID 141 (V): CA 66.169 66.169 66.201 -0.032 RESID 141 (V): CB 30.762 30.762 30.573 0.188 RESID 141 (V): H 8.969 8.969 8.011 0.958 RESID 142 (T): N 114.612 114.612 113.953 0.659 RESID 142 (T): HA 4.160 4.160 4.178 -0.018 RESID 142 (T): CA 65.668 65.668 65.844 -0.175 RESID 142 (T): CB 68.804 68.804 68.712 0.092 RESID 142 (T): H 8.134 8.134 8.288 -0.154 RESID 143 (S): N 120.124 120.124 118.105 2.019 RESID 143 (S): HA 4.292 4.292 4.195 0.097 RESID 143 (S): CA 62.079 62.079 62.003 0.076 RESID 143 (S): CB 62.928 62.928 62.931 -0.003 RESID 143 (S): H 8.014 8.014 8.096 -0.082 RESID 144 (M): N 119.335 119.335 119.503 -0.168 RESID 144 (M): HA 4.226 4.226 4.277 -0.051 RESID 144 (M): CA 59.189 59.189 58.687 0.502 RESID 144 (M): CB 33.826 33.826 32.686 1.140 RESID 144 (M): H 8.172 8.172 8.004 0.168 RESID 145 (T): N 107.737 107.737 113.200 -5.463 RESID 145 (T): HA 4.052 4.052 4.024 0.028 RESID 145 (T): CA 64.659 64.659 65.415 -0.756 RESID 145 (T): CB 69.138 69.138 67.885 1.252 RESID 145 (T): H 7.985 7.985 8.010 -0.025 RESID 146 (S): N 113.986 113.986 117.866 -3.880 RESID 146 (S): HA 4.393 4.393 4.248 0.145 RESID 146 (S): CA 60.975 60.975 60.807 0.168 RESID 146 (S): CB 63.847 63.847 63.001 0.846 RESID 146 (S): H 7.802 7.802 8.259 -0.457 RESID 147 (T): N 109.308 109.308 113.252 -3.944 RESID 147 (T): HA 4.405 4.405 4.532 -0.127 RESID 147 (T): CA 61.259 61.259 60.901 0.358 RESID 147 (T): CB 69.556 69.556 69.080 0.476 RESID 147 (T): H 7.206 7.206 7.611 -0.405 RESID 148 (F): N 122.746 122.746 124.112 -1.366 RESID 148 (F): HA 4.441 4.441 4.732 -0.291 RESID 148 (F): CA 58.913 58.913 56.891 2.022 RESID 148 (F): CB 39.952 39.952 41.018 -1.066 RESID 148 (F): H 7.299 7.299 7.848 -0.549 RESID 149 (V): N 124.892 124.892 128.249 -3.357 RESID 149 (V): HA 3.938 3.938 3.984 -0.046 RESID 149 (V): CA 61.233 61.233 59.942 1.291 RESID 149 (V): CB 34.410 34.410 35.121 -0.711 RESID 149 (V): H 7.759 7.759 8.162 -0.403 RESID 150 (I): N 124.892 124.892 126.307 -1.415 RESID 150 (I): HA 4.015 4.015 3.864 0.151 RESID 150 (I): CA 60.655 60.655 61.572 -0.917 RESID 150 (I): CB 38.755 38.755 37.254 1.501 RESID 150 (I): H 8.120 8.120 8.259 -0.139 RESID 151 (S): N 121.942 121.942 121.268 0.674 RESID 151 (S): HA 4.483 4.483 4.368 0.115 RESID 151 (S): CA 58.136 58.136 58.109 0.027 RESID 151 (S): CB 64.264 64.264 63.669 0.595 RESID 151 (S): H 8.746 8.746 8.049 0.697 RESID 152 (S): HA 4.453 4.453 4.196 0.257 RESID 152 (S): CA 58.481 58.481 59.582 -1.101 RESID 152 (S): CB 64.188 64.188 62.334 1.853 RESID 153 (Q): N 122.081 122.081 116.431 5.650 RESID 153 (Q): HA 4.325 4.325 4.420 -0.095 RESID 153 (Q): CA 56.104 56.104 56.371 -0.267 RESID 153 (Q): CB 29.322 29.322 31.463 -2.141 RESID 153 (Q): H 8.404 8.404 8.092 0.312 RESID 154 (T): HA 4.345 4.345 4.595 -0.250 RESID 154 (T): CA 62.036 62.036 62.205 -0.169 RESID 154 (T): CB 69.806 69.806 70.537 -0.731 RESID 155 (S): N 118.158 118.158 118.614 -0.456 RESID 155 (S): HA 4.465 4.465 4.723 -0.258 RESID 155 (S): CA 58.447 58.447 57.661 0.786 RESID 155 (S): CB 64.069 64.069 63.905 0.164 RESID 155 (S): H 8.275 8.275 8.278 -0.003 RESID 156 (V): N 121.614 121.614 121.501 0.113 RESID 156 (V): HA 4.094 4.094 4.531 -0.437 RESID 156 (V): CA 62.553 62.553 61.405 1.148 RESID 156 (V): CB 32.823 32.823 33.088 -0.265 RESID 156 (V): H 8.103 8.103 8.461 -0.358 RESID 157 (Q): N 123.938 123.938 119.561 4.377 RESID 157 (Q): HA 4.310 4.310 4.351 -0.041 RESID 157 (Q): CA 55.867 55.867 56.569 -0.702 RESID 157 (Q): CB 29.370 29.370 29.396 -0.026 RESID 157 (Q): H 8.371 8.371 8.351 0.021 RESID 158 (M): N 122.300 122.300 117.865 4.435 RESID 158 (M): HA 4.470 4.470 4.668 -0.198 RESID 158 (M): CA 55.720 55.720 55.273 0.447 RESID 158 (M): CB 32.959 32.959 35.189 -2.230 RESID 158 (M): H 8.425 8.425 8.317 0.108 RESID 159 (G): N 110.605 110.605 110.312 0.293 RESID 159 (G): CA 45.689 45.689 45.143 0.546 RESID 159 (G): H 8.396 8.396 9.129 -0.733 N HA C CA CB H RESID 2 (G): 4.057 ----- ----- 0.946 ----- -0.074 RESID 3 (S): 2.388 0.538 ----- -0.399 3.842 0.605 RESID 4 (L): -0.491 0.026 ----- 1.321 -0.215 -0.156 RESID 5 (G): 22.096 ----- ----- -0.130 ----- 0.431 RESID 6 (D): 1.829 -0.195 ----- 1.308 0.094 0.097 RESID 7 (Q): 0.026 0.213 ----- 0.261 0.216 0.232 RESID 8 (L): 1.376 -0.014 ----- -0.370 1.038 0.780 RESID 9 (T): 3.259 -0.406 ----- 2.611 -0.455 0.154 RESID 10 (S): -3.626 0.101 ----- -0.998 -0.164 -0.765 RESID 11 (T): 0.190 -0.046 ----- 0.991 0.181 0.122 RESID 12 (L): -1.975 0.001 ----- 0.099 1.108 -0.077 RESID 13 (A): -1.220 -0.167 ----- 0.751 -0.653 0.112 RESID 14 (S): 0.444 -0.024 ----- -0.274 0.117 0.595 RESID 15 (A): -1.944 0.089 ----- 0.201 -0.176 -0.231 RESID 16 (L): -5.797 -0.196 ----- 0.627 0.574 -0.121 RESID 17 (T): 2.868 -0.739 ----- 2.195 -0.036 0.236 RESID 18 (K): -2.182 -0.384 ----- 1.840 1.560 -0.612 RESID 19 (T): -4.766 -0.829 ----- 1.607 -1.678 0.173 RESID 20 (N): 1.011 -0.065 ----- 0.867 1.343 2.761 RESID 21 (T): 3.253 -0.340 ----- 2.891 1.382 1.607 RESID 22 (L): 0.188 -0.600 ----- 1.360 -1.540 -0.281 RESID 23 (K): 0.627 -0.135 ----- 1.063 0.050 -0.558 RESID 24 (A): -0.474 0.013 ----- -0.449 0.269 -0.106 RESID 25 (V): 4.595 -0.315 ----- 2.024 0.281 0.392 RESID 26 (S): -3.447 -0.297 ----- 0.825 -0.049 0.097 RESID 27 (A): -0.588 -0.028 ----- 0.116 0.619 0.120 RESID 28 (S): -0.229 0.015 ----- 1.998 1.062 -0.093 RESID 29 (K): -1.823 -0.068 ----- 0.396 0.748 0.207 RESID 30 (P): ----- 0.200 ----- -1.226 -1.508 ----- RESID 31 (S): 4.493 -0.221 ----- 0.319 0.001 0.568 RESID 32 (A): -1.340 0.256 ----- 1.483 0.237 0.194 RESID 33 (N): -5.423 -0.224 ----- 0.626 0.311 -0.389 RESID 34 (V): 6.849 -0.526 ----- 2.020 0.483 0.190 RESID 35 (A): -0.948 -0.278 ----- 0.826 -0.294 0.161 RESID 36 (V): -2.363 -0.378 ----- 1.174 0.881 0.956 RESID 37 (A): 2.595 -0.191 ----- 1.136 -0.534 0.482 RESID 38 (I): -0.712 -0.214 ----- 0.502 1.169 0.174 RESID 39 (V): -2.886 -0.104 ----- 0.817 0.268 0.117 RESID 40 (T): -2.541 -0.086 ----- 0.582 0.346 0.711 RESID 41 (S): -1.713 0.153 ----- -0.665 0.202 -0.230 RESID 42 (G): -1.902 ----- ----- 1.198 ----- -0.025 RESID 43 (L): -0.563 -0.004 ----- -0.083 1.086 0.346 RESID 44 (K): -0.005 -0.089 ----- 0.446 0.229 0.229 RESID 45 (K): -1.660 0.109 ----- -0.557 0.250 -0.497 RESID 46 (A): -0.878 -0.260 ----- 0.520 1.641 0.027 RESID 47 (L): -0.938 -0.107 ----- 0.556 -1.196 0.737 RESID 48 (G): -0.698 ----- ----- -0.002 ----- -0.489 RESID 49 (A): 1.692 -0.160 ----- 0.624 -0.434 -0.096 RESID 50 (L): -0.490 -0.206 ----- 1.189 2.365 0.331 RESID 51 (R): -0.714 0.010 ----- 0.023 0.394 0.338 RESID 52 (I): -0.299 -0.023 ----- 0.514 -1.023 -0.688 RESID 53 (N): -0.653 -0.106 ----- 0.437 -0.214 0.097 RESID 54 (A): ----- -0.161 ----- 1.105 -0.032 ----- RESID 55 (G): 1.131 ----- ----- 0.500 ----- -0.315 RESID 56 (V): 2.436 -0.223 ----- 1.321 -0.294 0.198 RESID 57 (S): -0.044 -0.156 ----- 1.390 0.558 0.022 RESID 58 (S): -0.463 -0.132 ----- 0.871 -0.311 0.360 RESID 59 (Q): 1.173 -0.104 ----- 1.040 0.569 0.152 RESID 60 (L): 0.104 -0.136 ----- 2.280 1.134 0.631 RESID 61 (T): 0.793 -0.347 ----- 1.410 -0.519 0.926 RESID 62 (S): -0.690 -0.080 ----- 0.170 -0.065 0.580 RESID 63 (A): -0.346 0.172 ----- 0.414 0.720 -0.097 RESID 64 (V): 0.022 0.016 ----- 0.738 1.021 0.268 RESID 65 (S): 0.506 -0.157 ----- 1.089 0.354 0.181 RESID 66 (Q): -3.964 -0.168 ----- 0.247 0.312 0.226 RESID 67 (A): 0.133 0.032 ----- 0.429 0.653 -0.422 RESID 68 (V): 2.248 -0.246 ----- 1.274 0.241 1.011 RESID 69 (A): 3.139 -0.331 ----- 0.952 -0.386 0.570 RESID 70 (N): -3.190 -0.111 ----- -1.087 0.111 -0.605 RESID 71 (V): 3.804 -0.233 ----- 0.118 -0.518 -0.142 RESID 72 (R): -7.981 0.324 ----- -1.758 2.341 1.132 RESID 73 (P): ----- -0.215 ----- 0.988 -0.026 ----- RESID 74 (G): 3.859 ----- ----- 0.015 ----- 0.567 RESID 75 (S): -0.034 -0.228 ----- 3.966 -0.744 -0.395 RESID 76 (S): -0.763 0.195 ----- -0.341 -0.623 -0.160 RESID 77 (P): ----- -0.159 ----- 2.002 0.399 ----- RESID 78 (A): -4.262 0.240 ----- 0.042 0.392 -0.237 RESID 79 (V): 3.765 -0.146 ----- 0.872 1.456 0.225 RESID 80 (Y): -2.586 -0.184 ----- 1.262 2.040 -0.288 RESID 81 (A): -0.558 -0.224 ----- 0.906 2.358 0.917 RESID 82 (K): -1.766 -0.241 ----- 1.027 -0.170 0.066 RESID 83 (A): 1.322 -0.119 ----- -0.036 -0.313 -0.926 RESID 84 (I): -5.837 -0.161 ----- 0.471 1.464 -0.026 RESID 85 (A): -2.946 -0.561 ----- 1.102 2.755 1.031 RESID 86 (A): -6.214 0.181 ----- 0.104 -1.013 0.022 RESID 87 (P): ----- 0.040 ----- -0.174 -0.440 ----- RESID 88 (S): -6.223 -0.391 ----- 0.094 -0.210 -1.366 RESID 89 (V): 0.800 -0.516 ----- 1.733 -0.157 -0.168 RESID 90 (Q): -1.133 -0.109 ----- 0.921 -0.115 -0.032 RESID 91 (I): -1.609 0.174 ----- 0.499 0.067 0.147 RESID 92 (L): 3.062 -0.174 ----- 0.828 -0.701 0.380 RESID 93 (V): 0.085 0.128 ----- 1.318 0.044 0.404 RESID 94 (S): 4.091 -0.105 ----- 1.957 -0.639 0.991 RESID 95 (S): -1.273 -0.131 ----- 1.008 1.879 0.665 RESID 96 (G): 0.291 ----- ----- 0.138 ----- 0.138 RESID 97 (S): -0.060 0.087 ----- 1.126 0.395 0.078 RESID 98 (V): 0.574 0.506 ----- -1.031 1.579 0.077 RESID 99 (N): -0.073 -0.227 ----- -0.157 0.062 0.682 RESID 100 (N): -3.222 -0.444 ----- 3.191 1.113 -0.085 RESID 101 (N): -2.231 -0.013 ----- 0.097 -0.453 0.102 RESID 102 (N): -1.541 0.216 ----- -1.567 -1.149 -0.162 RESID 103 (A): -2.352 -0.160 ----- 1.114 0.950 -0.364 RESID 104 (K): -2.747 -0.068 ----- 1.155 0.710 -0.278 RESID 105 (Q): 0.416 -0.053 ----- 0.138 -0.326 0.489 RESID 106 (V): -0.021 -0.231 ----- 1.676 0.508 -0.024 RESID 107 (A): -1.879 -0.156 ----- 0.466 0.152 0.707 RESID 108 (S): 1.219 0.073 ----- 0.230 0.045 0.373 RESID 109 (T): -0.560 -0.263 ----- 1.105 -0.060 0.133 RESID 110 (L): -1.508 -0.014 ----- -0.112 1.346 0.616 RESID 111 (S): -0.919 -0.308 ----- 1.374 1.349 0.216 RESID 112 (E): -1.076 -0.151 ----- 0.700 -0.336 0.476 RESID 113 (N): -4.822 -0.127 ----- 0.937 1.890 -1.071 RESID 114 (L): -4.653 -0.154 ----- 0.193 1.361 -0.254 RESID 115 (V): -2.927 -0.019 ----- 0.755 0.572 -0.412 RESID 116 (R): -3.960 -0.123 ----- 0.413 0.724 -0.174 RESID 117 (E): -3.364 0.478 ----- -1.355 -0.205 -0.037 RESID 118 (M): 0.543 -0.244 ----- 1.311 1.507 0.124 RESID 119 (A): -1.993 -0.205 ----- 0.737 0.656 -0.752 RESID 120 (N): -1.031 -0.044 ----- 0.431 0.404 -0.256 RESID 121 (T): 1.365 -0.271 ----- 1.138 -0.708 0.745 RESID 122 (A): -1.851 -0.353 ----- 0.754 -1.630 0.325 RESID 123 (R): 0.155 0.077 ----- 0.762 0.548 -0.573 RESID 124 (R): 0.768 -0.015 ----- 0.635 -0.539 0.179 RESID 125 (Y): 0.681 -0.157 ----- 1.189 0.725 -0.127 RESID 126 (R): -6.246 -0.273 ----- 0.197 -1.477 -0.096 RESID 127 (V): 1.650 -0.239 ----- 1.327 1.871 -0.472 RESID 128 (N): 5.585 0.175 ----- -1.086 0.582 1.068 RESID 129 (V): 3.384 -0.056 ----- 0.483 -1.188 -0.099 RESID 130 (P): ----- -0.127 ----- 0.506 -0.061 ----- RESID 131 (E): 1.492 0.075 ----- 0.532 -0.068 0.054 RESID 132 (A): -0.688 -0.010 ----- 0.675 0.047 0.812 RESID 133 (S): 0.398 0.036 ----- 0.881 -1.142 -0.471 RESID 134 (V): 2.417 -0.258 ----- 0.882 0.233 -0.189 RESID 135 (Q): -0.427 -0.060 ----- 0.249 0.732 -0.082 RESID 136 (A): -0.101 0.150 ----- 0.257 -0.101 -0.194 RESID 137 (D): 2.398 -0.000 ----- 0.205 1.476 0.672 RESID 138 (V): 1.448 -0.147 ----- 1.159 0.270 0.609 RESID 139 (S): 0.885 -0.251 ----- 0.067 -0.172 0.103 RESID 140 (L): 0.884 -0.022 ----- 0.936 0.390 0.626 RESID 141 (V): -3.216 0.279 ----- -0.032 0.188 0.958 RESID 142 (T): 0.659 -0.018 ----- -0.175 0.092 -0.154 RESID 143 (S): 2.019 0.097 ----- 0.076 -0.003 -0.082 RESID 144 (M): -0.168 -0.051 ----- 0.502 1.140 0.168 RESID 145 (T): -5.463 0.028 ----- -0.756 1.252 -0.025 RESID 146 (S): -3.880 0.145 ----- 0.168 0.846 -0.457 RESID 147 (T): -3.944 -0.127 ----- 0.358 0.476 -0.405 RESID 148 (F): -1.366 -0.291 ----- 2.022 -1.066 -0.549 RESID 149 (V): -3.357 -0.046 ----- 1.291 -0.711 -0.403 RESID 150 (I): -1.415 0.151 ----- -0.917 1.501 -0.139 RESID 151 (S): 0.674 0.115 ----- 0.027 0.595 0.697 RESID 152 (S): ----- 0.257 ----- -1.101 1.853 ----- RESID 153 (Q): 5.650 -0.095 ----- -0.267 -2.141 0.312 RESID 154 (T): ----- -0.250 ----- -0.169 -0.731 ----- RESID 155 (S): -0.456 -0.258 ----- 0.786 0.164 -0.003 RESID 156 (V): 0.113 -0.437 ----- 1.148 -0.265 -0.358 RESID 157 (Q): 4.377 -0.041 ----- -0.702 -0.026 0.021 RESID 158 (M): 4.435 -0.198 ----- 0.447 -2.230 0.108 RESID 159 (G): 0.293 ----- ----- 0.546 ----- -0.733 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 150 Average Difference: 0.264 +/- 3.214 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 166 Average Difference: 0.072 +/- 0.240 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: 1.066 ppm Count: 159 Average Difference: -0.607 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 151 Average Difference: -0.285 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 150 Average Difference: -0.117 +/- 0.519 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.422 -0.005 RESID 1 (S): CA 58.904 58.904 58.538 0.366 RESID 1 (S): CB 64.069 64.069 62.347 1.722 RESID 2 (G): N 110.955 110.955 110.800 0.155 RESID 2 (G): CA 45.689 45.689 45.160 0.529 RESID 2 (G): H 8.620 8.620 8.521 0.099 RESID 3 (S): N 116.638 116.638 112.422 4.216 RESID 3 (S): HA 4.495 4.495 3.991 0.504 RESID 3 (S): CA 58.386 58.386 58.118 0.268 RESID 3 (S): CB 64.877 64.877 62.972 1.905 RESID 3 (S): H 8.459 8.459 7.857 0.602 RESID 4 (L): N 123.760 123.760 125.871 -2.111 RESID 4 (L): HA 4.094 4.094 4.019 0.075 RESID 4 (L): CA 58.973 58.973 58.233 0.740 RESID 4 (L): CB 41.594 41.594 41.768 -0.174 RESID 4 (L): H 8.700 8.700 8.364 0.336 RESID 5 (G): N 126.963 126.963 104.051 22.912 RESID 5 (G): CA 46.887 46.887 47.200 -0.312 RESID 5 (G): H 8.814 8.814 8.728 0.086 RESID 6 (D): N 125.167 125.167 123.583 1.584 RESID 6 (D): HA 4.369 4.369 4.568 -0.199 RESID 6 (D): CA 57.972 57.972 56.834 1.138 RESID 6 (D): CB 40.957 40.957 40.430 0.527 RESID 6 (D): H 8.119 8.119 7.842 0.277 RESID 7 (Q): N 119.521 119.521 119.994 -0.473 RESID 7 (Q): HA 4.160 4.160 4.079 0.081 RESID 7 (Q): CA 59.404 59.404 59.089 0.315 RESID 7 (Q): CB 29.199 29.199 29.000 0.199 RESID 7 (Q): H 8.398 8.398 8.047 0.351 RESID 8 (L): N 121.234 121.234 119.591 1.643 RESID 8 (L): HA 3.801 3.801 3.885 -0.084 RESID 8 (L): CA 57.722 57.722 58.143 -0.421 RESID 8 (L): CB 42.403 42.403 41.217 1.186 RESID 8 (L): H 9.087 9.087 8.342 0.745 RESID 9 (T): N 116.094 116.094 113.239 2.855 RESID 9 (T): HA 3.513 3.513 3.969 -0.456 RESID 9 (T): CA 68.886 68.886 66.485 2.401 RESID 9 (T): CB 67.968 67.968 68.213 -0.245 RESID 9 (T): H 8.188 8.188 8.058 0.130 RESID 10 (S): N 115.044 115.044 119.042 -3.998 RESID 10 (S): HA 4.154 4.154 4.107 0.046 RESID 10 (S): CA 61.898 61.898 62.808 -0.910 RESID 10 (S): CB 62.900 62.900 63.099 -0.199 RESID 10 (S): H 7.801 7.801 8.574 -0.773 RESID 11 (T): N 119.022 119.022 118.596 0.426 RESID 11 (T): HA 3.920 3.920 4.026 -0.106 RESID 11 (T): CA 67.747 67.747 66.578 1.169 RESID 11 (T): CB 68.804 68.804 68.658 0.146 RESID 11 (T): H 8.147 8.147 7.929 0.218 RESID 12 (L): N 120.609 120.609 122.721 -2.112 RESID 12 (L): HA 3.890 3.890 3.891 -0.001 RESID 12 (L): CA 58.265 58.265 58.130 0.135 RESID 12 (L): CB 42.598 42.598 41.511 1.087 RESID 12 (L): H 8.368 8.368 8.463 -0.095 RESID 13 (A): N 119.231 119.231 120.419 -1.188 RESID 13 (A): HA 3.816 3.816 3.998 -0.182 RESID 13 (A): CA 55.729 55.729 54.968 0.761 RESID 13 (A): CB 17.422 17.422 18.102 -0.680 RESID 13 (A): H 8.755 8.755 8.655 0.100 RESID 14 (S): N 116.251 116.251 115.907 0.344 RESID 14 (S): HA 4.052 4.052 4.095 -0.043 RESID 14 (S): CA 62.079 62.079 62.331 -0.252 RESID 14 (S): CB 63.111 63.111 63.032 0.079 RESID 14 (S): H 8.318 8.318 7.741 0.577 RESID 15 (A): N 121.629 121.629 123.295 -1.666 RESID 15 (A): HA 4.166 4.166 4.083 0.083 RESID 15 (A): CA 54.918 54.918 54.686 0.232 RESID 15 (A): CB 18.397 18.397 18.603 -0.206 RESID 15 (A): H 7.943 7.943 8.216 -0.273 RESID 16 (L): N 112.541 112.541 118.582 -6.041 RESID 16 (L): HA 3.885 3.885 4.094 -0.209 RESID 16 (L): CA 57.731 57.731 57.149 0.582 RESID 16 (L): CB 42.208 42.208 41.703 0.505 RESID 16 (L): H 8.083 8.083 8.118 -0.035 RESID 17 (T): N 116.527 116.527 112.770 3.757 RESID 17 (T): HA 3.388 3.388 4.153 -0.765 RESID 17 (T): CA 67.972 67.972 64.983 2.989 RESID 17 (T): CB 68.860 68.860 69.039 -0.179 RESID 17 (T): H 8.044 8.044 7.867 0.177 RESID 18 (K): N 115.841 115.841 118.301 -2.460 RESID 18 (K): HA 4.142 4.142 4.513 -0.371 RESID 18 (K): CA 56.859 56.859 55.290 1.569 RESID 18 (K): CB 34.271 34.271 32.819 1.452 RESID 18 (K): H 6.810 6.810 7.492 -0.682 RESID 19 (T): N 108.482 108.482 113.024 -4.542 RESID 19 (T): HA 4.088 4.088 4.913 -0.825 RESID 19 (T): CA 61.656 61.656 60.074 1.583 RESID 19 (T): CB 70.168 70.168 71.999 -1.831 RESID 19 (T): H 7.419 7.419 7.298 0.121 RESID 20 (N): N 126.031 126.031 125.080 0.951 RESID 20 (N): HA 4.304 4.304 4.377 -0.073 RESID 20 (N): CA 57.247 57.247 56.421 0.826 RESID 20 (N): CB 39.033 39.033 37.668 1.365 RESID 20 (N): H 11.715 11.715 8.987 2.728 RESID 21 (T): N 119.223 119.223 115.540 3.683 RESID 21 (T): HA 3.723 3.723 4.076 -0.353 RESID 21 (T): CA 68.803 68.803 65.451 3.352 RESID 21 (T): CB 70.168 70.168 68.767 1.401 RESID 21 (T): H 10.495 10.495 8.783 1.712 RESID 22 (L): N 119.484 119.484 119.061 0.423 RESID 22 (L): HA 3.920 3.920 4.528 -0.608 RESID 22 (L): CA 57.360 57.360 55.977 1.383 RESID 22 (L): CB 40.983 40.983 42.800 -1.817 RESID 22 (L): H 7.908 7.908 8.160 -0.252 RESID 23 (K): N 121.033 121.033 120.448 0.585 RESID 23 (K): HA 3.843 3.843 3.958 -0.115 RESID 23 (K): CA 61.078 61.078 60.154 0.924 RESID 23 (K): CB 32.210 32.210 32.376 -0.166 RESID 23 (K): H 7.968 7.968 8.613 -0.645 RESID 24 (A): N 121.376 121.376 121.789 -0.413 RESID 24 (A): HA 4.118 4.118 4.091 0.027 RESID 24 (A): CA 54.892 54.892 55.659 -0.767 RESID 24 (A): CB 18.564 18.564 18.301 0.263 RESID 24 (A): H 8.239 8.239 8.315 -0.076 RESID 25 (V): N 118.009 118.009 114.804 3.205 RESID 25 (V): HA 3.244 3.244 3.671 -0.427 RESID 25 (V): CA 67.420 67.420 65.248 2.172 RESID 25 (V): CB 31.904 31.904 30.931 0.973 RESID 25 (V): H 7.972 7.972 7.643 0.329 RESID 26 (S): N 113.107 113.107 116.752 -3.645 RESID 26 (S): HA 3.645 3.645 3.937 -0.292 RESID 26 (S): CA 62.157 62.157 61.394 0.763 RESID 26 (S): CB 63.206 63.206 63.161 0.045 RESID 26 (S): H 8.092 8.092 8.149 -0.057 RESID 27 (A): N 122.069 122.069 123.598 -1.529 RESID 27 (A): HA 4.178 4.178 4.230 -0.052 RESID 27 (A): CA 54.504 54.504 54.321 0.183 RESID 27 (A): CB 18.676 18.676 18.358 0.318 RESID 27 (A): H 8.224 8.224 7.758 0.466 RESID 28 (S): N 111.990 111.990 112.988 -0.998 RESID 28 (S): HA 4.298 4.298 4.299 -0.001 RESID 28 (S): CA 60.051 60.051 59.959 0.091 RESID 28 (S): CB 64.376 64.376 63.622 0.754 RESID 28 (S): H 7.441 7.441 7.628 -0.187 RESID 29 (K): N 116.653 116.653 119.667 -3.014 RESID 29 (K): HA 4.010 4.010 4.060 -0.050 RESID 29 (K): CA 56.859 56.859 56.262 0.597 RESID 29 (K): CB 30.957 30.957 31.260 -0.303 RESID 29 (K): H 7.725 7.725 7.511 0.214 RESID 30 (P): HA 4.501 4.501 4.383 0.118 RESID 30 (P): CA 62.709 62.709 63.922 -1.214 RESID 30 (P): CB 30.906 30.906 32.209 -1.303 RESID 31 (S): N 115.595 115.595 111.236 4.359 RESID 31 (S): HA 4.286 4.286 4.479 -0.193 RESID 31 (S): CA 57.739 57.739 57.473 0.266 RESID 31 (S): CB 64.515 64.515 64.262 0.253 RESID 31 (S): H 8.349 8.349 7.848 0.501 RESID 32 (A): N 124.266 124.266 126.047 -1.781 RESID 32 (A): HA 4.351 4.351 4.087 0.264 RESID 32 (A): CA 55.772 55.772 54.623 1.149 RESID 32 (A): CB 18.954 18.954 18.741 0.213 RESID 32 (A): H 9.039 9.039 8.842 0.197 RESID 33 (N): N 111.722 111.722 116.504 -4.782 RESID 33 (N): HA 4.274 4.274 4.473 -0.199 RESID 33 (N): CA 56.402 56.402 55.886 0.516 RESID 33 (N): CB 37.780 37.780 37.921 -0.141 RESID 33 (N): H 8.301 8.301 8.585 -0.284 RESID 34 (V): N 123.804 123.804 119.214 4.590 RESID 34 (V): HA 3.166 3.166 3.688 -0.522 RESID 34 (V): CA 66.634 66.634 64.163 2.471 RESID 34 (V): CB 31.347 31.347 31.579 -0.232 RESID 34 (V): H 7.376 7.376 7.478 -0.102 RESID 35 (A): N 122.314 122.314 122.883 -0.569 RESID 35 (A): HA 3.591 3.591 3.796 -0.205 RESID 35 (A): CA 56.255 56.255 55.439 0.816 RESID 35 (A): CB 18.063 18.063 18.248 -0.185 RESID 35 (A): H 8.558 8.558 8.547 0.011 RESID 36 (V): N 115.595 115.595 117.895 -2.300 RESID 36 (V): HA 3.316 3.316 3.694 -0.378 RESID 36 (V): CA 67.756 67.756 66.446 1.310 RESID 36 (V): CB 32.099 32.099 31.073 1.026 RESID 36 (V): H 8.507 8.507 7.633 0.874 RESID 37 (A): N 126.247 126.247 123.871 2.376 RESID 37 (A): HA 4.040 4.040 4.217 -0.177 RESID 37 (A): CA 56.048 56.048 54.977 1.071 RESID 37 (A): CB 18.091 18.091 18.594 -0.503 RESID 37 (A): H 7.801 7.801 7.339 0.462 RESID 38 (I): N 118.344 118.344 119.162 -0.818 RESID 38 (I): HA 3.561 3.561 3.823 -0.262 RESID 38 (I): CA 66.263 66.263 65.462 0.801 RESID 38 (I): CB 39.395 39.395 38.090 1.305 RESID 38 (I): H 8.305 8.305 8.094 0.211 RESID 39 (V): N 117.264 117.264 120.572 -3.308 RESID 39 (V): HA 3.573 3.573 3.744 -0.171 RESID 39 (V): CA 67.074 67.074 65.753 1.321 RESID 39 (V): CB 32.127 32.127 31.959 0.168 RESID 39 (V): H 8.331 8.331 8.162 0.169 RESID 40 (T): N 112.303 112.303 114.933 -2.630 RESID 40 (T): HA 3.831 3.831 3.915 -0.084 RESID 40 (T): CA 67.152 67.152 66.605 0.547 RESID 40 (T): CB 68.776 68.776 68.454 0.322 RESID 40 (T): H 9.029 9.029 8.450 0.579 RESID 41 (S): N 117.085 117.085 118.902 -1.817 RESID 41 (S): HA 4.274 4.274 4.107 0.167 RESID 41 (S): CA 62.182 62.182 62.730 -0.548 RESID 41 (S): CB 63.067 63.067 62.727 0.340 RESID 41 (S): H 7.599 7.599 7.826 -0.227 RESID 42 (G): N 107.258 107.258 109.306 -2.048 RESID 42 (G): CA 47.917 47.917 46.666 1.251 RESID 42 (G): H 7.599 7.599 7.568 0.031 RESID 43 (L): N 122.262 122.262 122.885 -0.623 RESID 43 (L): HA 3.914 3.914 3.873 0.041 RESID 43 (L): CA 57.782 57.782 57.920 -0.138 RESID 43 (L): CB 42.876 42.876 41.744 1.132 RESID 43 (L): H 8.595 8.595 8.306 0.289 RESID 44 (K): N 118.851 118.851 118.895 -0.044 RESID 44 (K): HA 3.855 3.855 4.034 -0.179 RESID 44 (K): CA 60.604 60.604 59.673 0.931 RESID 44 (K): CB 32.322 32.322 32.189 0.133 RESID 44 (K): H 8.589 8.589 8.329 0.260 RESID 45 (K): N 118.322 118.322 120.117 -1.795 RESID 45 (K): HA 4.160 4.160 4.050 0.110 RESID 45 (K): CA 58.326 58.326 58.880 -0.555 RESID 45 (K): CB 32.492 32.492 32.231 0.261 RESID 45 (K): H 7.189 7.189 7.654 -0.465 RESID 46 (A): N 121.301 121.301 122.257 -0.956 RESID 46 (A): HA 3.831 3.831 4.085 -0.254 RESID 46 (A): CA 55.539 55.539 55.075 0.464 RESID 46 (A): CB 20.152 20.152 18.504 1.648 RESID 46 (A): H 8.060 8.060 8.247 -0.187 RESID 47 (L): N 116.206 116.206 117.286 -1.080 RESID 47 (L): HA 3.902 3.902 3.993 -0.091 RESID 47 (L): CA 57.929 57.929 57.442 0.487 RESID 47 (L): CB 40.426 40.426 41.610 -1.184 RESID 47 (L): H 9.045 9.045 8.267 0.778 RESID 48 (G): N 106.001 106.001 106.603 -0.602 RESID 48 (G): CA 46.859 46.859 46.784 0.075 RESID 48 (G): H 7.739 7.739 8.185 -0.446 RESID 49 (A): N 125.570 125.570 124.427 1.143 RESID 49 (A): HA 4.178 4.178 4.377 -0.199 RESID 49 (A): CA 54.573 54.573 53.939 0.634 RESID 49 (A): CB 18.369 18.369 18.797 -0.428 RESID 49 (A): H 7.763 7.763 8.243 -0.480 RESID 50 (L): N 116.176 116.176 116.752 -0.576 RESID 50 (L): HA 4.178 4.178 4.373 -0.195 RESID 50 (L): CA 54.961 54.961 53.698 1.263 RESID 50 (L): CB 44.213 44.213 41.965 2.248 RESID 50 (L): H 7.519 7.519 7.478 0.041 RESID 51 (R): N 115.327 115.327 115.728 -0.401 RESID 51 (R): HA 3.920 3.920 3.916 0.004 RESID 51 (R): CA 56.894 56.894 56.919 -0.025 RESID 51 (R): CB 27.559 27.559 27.339 0.220 RESID 51 (R): H 7.782 7.782 7.422 0.360 RESID 52 (I): N 118.612 118.612 118.226 0.386 RESID 52 (I): HA 4.052 4.052 3.973 0.079 RESID 52 (I): CA 59.465 59.465 59.794 -0.329 RESID 52 (I): CB 36.778 36.778 37.574 -0.796 RESID 52 (I): H 7.381 7.381 7.966 -0.585 RESID 53 (N): N 124.728 124.728 125.525 -0.797 RESID 53 (N): HA 4.435 4.435 4.485 -0.050 RESID 53 (N): CA 54.219 54.219 53.889 0.330 RESID 53 (N): CB 39.897 39.897 39.901 -0.004 RESID 53 (N): H 8.503 8.503 8.514 -0.011 RESID 54 (A): HA 4.064 4.064 4.096 -0.032 RESID 54 (A): CA 55.772 55.772 54.912 0.860 RESID 54 (A): CB 18.926 18.926 18.984 -0.058 RESID 55 (G): N 108.675 108.675 106.727 1.948 RESID 55 (G): CA 47.165 47.165 47.185 -0.020 RESID 55 (G): H 8.479 8.479 8.819 -0.340 RESID 56 (V): N 124.251 124.251 120.691 3.560 RESID 56 (V): HA 3.687 3.687 3.875 -0.188 RESID 56 (V): CA 66.160 66.160 63.958 2.202 RESID 56 (V): CB 31.598 31.598 31.616 -0.018 RESID 56 (V): H 8.035 8.035 7.504 0.531 RESID 57 (S): N 115.290 115.290 114.758 0.532 RESID 57 (S): HA 3.992 3.992 4.175 -0.183 RESID 57 (S): CA 62.881 62.881 61.601 1.280 RESID 57 (S): CB 62.733 62.733 62.578 0.155 RESID 57 (S): H 8.551 8.551 8.428 0.123 RESID 58 (S): N 117.711 117.711 118.117 -0.406 RESID 58 (S): HA 4.238 4.238 4.344 -0.106 RESID 58 (S): CA 61.656 61.656 60.800 0.856 RESID 58 (S): CB 62.800 62.800 63.120 -0.320 RESID 58 (S): H 8.176 8.176 7.847 0.329 RESID 59 (Q): N 122.746 122.746 121.267 1.479 RESID 59 (Q): HA 4.046 4.046 4.119 -0.073 RESID 59 (Q): CA 59.249 59.249 58.306 0.943 RESID 59 (Q): CB 28.980 28.980 28.321 0.659 RESID 59 (Q): H 7.737 7.737 7.608 0.129 RESID 60 (L): N 121.748 121.748 121.620 0.128 RESID 60 (L): HA 3.980 3.980 4.111 -0.131 RESID 60 (L): CA 60.483 60.483 58.161 2.322 RESID 60 (L): CB 43.378 43.378 42.237 1.141 RESID 60 (L): H 8.804 8.804 8.095 0.709 RESID 61 (T): N 114.366 114.366 113.454 0.912 RESID 61 (T): HA 3.675 3.675 3.995 -0.320 RESID 61 (T): CA 67.713 67.713 66.284 1.429 RESID 61 (T): CB 67.968 67.968 68.499 -0.531 RESID 61 (T): H 8.654 8.654 7.663 0.991 RESID 62 (S): N 119.141 119.141 119.632 -0.491 RESID 62 (S): HA 4.232 4.232 4.209 0.023 RESID 62 (S): CA 62.217 62.217 62.117 0.100 RESID 62 (S): CB 62.900 62.900 62.934 -0.033 RESID 62 (S): H 8.161 8.161 7.605 0.556 RESID 63 (A): N 124.393 124.393 124.251 0.142 RESID 63 (A): HA 4.178 4.178 4.192 -0.014 RESID 63 (A): CA 55.418 55.418 54.963 0.455 RESID 63 (A): CB 19.066 19.066 18.287 0.779 RESID 63 (A): H 7.921 7.921 7.934 -0.013 RESID 64 (V): N 118.888 118.888 119.199 -0.311 RESID 64 (V): HA 3.765 3.765 3.725 0.040 RESID 64 (V): CA 66.419 66.419 65.842 0.577 RESID 64 (V): CB 31.966 31.966 30.987 0.979 RESID 64 (V): H 8.548 8.548 8.368 0.180 RESID 65 (S): N 115.469 115.469 114.709 0.760 RESID 65 (S): HA 3.920 3.920 4.107 -0.187 RESID 65 (S): CA 63.235 63.235 62.107 1.128 RESID 65 (S): CB 63.291 63.291 62.738 0.553 RESID 65 (S): H 8.360 8.360 8.383 -0.023 RESID 66 (Q): N 118.918 118.918 122.821 -3.903 RESID 66 (Q): HA 3.938 3.938 4.098 -0.160 RESID 66 (Q): CA 58.844 58.844 58.626 0.219 RESID 66 (Q): CB 28.810 28.810 28.525 0.285 RESID 66 (Q): H 7.676 7.676 7.508 0.168 RESID 67 (A): N 120.720 120.720 120.651 0.069 RESID 67 (A): HA 4.154 4.154 4.110 0.044 RESID 67 (A): CA 55.323 55.323 54.909 0.414 RESID 67 (A): CB 19.483 19.483 18.794 0.689 RESID 67 (A): H 7.390 7.390 7.901 -0.511 RESID 68 (V): N 119.335 119.335 116.824 2.511 RESID 68 (V): HA 3.447 3.447 3.714 -0.267 RESID 68 (V): CA 66.591 66.591 65.200 1.391 RESID 68 (V): CB 31.514 31.514 31.259 0.254 RESID 68 (V): H 9.069 9.069 7.981 1.088 RESID 69 (A): N 122.568 122.568 119.496 3.072 RESID 69 (A): HA 3.962 3.962 4.310 -0.348 RESID 69 (A): CA 54.512 54.512 53.539 0.973 RESID 69 (A): CB 18.035 18.035 18.523 -0.489 RESID 69 (A): H 8.370 8.370 7.747 0.623 RESID 70 (N): N 113.242 113.242 116.545 -3.303 RESID 70 (N): HA 4.651 4.651 4.714 -0.063 RESID 70 (N): CA 52.994 52.994 54.220 -1.226 RESID 70 (N): CB 39.897 39.897 39.664 0.233 RESID 70 (N): H 6.987 6.987 7.517 -0.530 RESID 71 (V): N 122.456 122.456 120.034 2.422 RESID 71 (V): HA 3.591 3.591 3.776 -0.185 RESID 71 (V): CA 63.037 63.037 62.687 0.350 RESID 71 (V): CB 31.598 31.598 32.023 -0.424 RESID 71 (V): H 7.284 7.284 7.507 -0.223 RESID 72 (R): N 108.757 108.757 117.087 -8.330 RESID 72 (R): HA 4.387 4.387 4.041 0.346 RESID 72 (R): CA 54.487 54.487 56.427 -1.940 RESID 72 (R): CB 29.840 29.840 27.518 2.322 RESID 72 (R): H 8.700 8.700 7.692 1.008 RESID 73 (P): HA 4.399 4.399 4.625 -0.226 RESID 73 (P): CA 64.339 64.339 63.336 1.003 RESID 73 (P): CB 32.043 32.043 32.083 -0.040 RESID 74 (G): N 111.647 111.647 108.445 3.202 RESID 74 (G): CA 45.188 45.188 45.117 0.070 RESID 74 (G): H 9.447 9.447 8.898 0.549 RESID 75 (S): N 116.057 116.057 115.931 0.126 RESID 75 (S): HA 4.477 4.477 4.707 -0.230 RESID 75 (S): CA 60.509 60.509 56.498 4.011 RESID 75 (S): CB 64.710 64.710 65.515 -0.805 RESID 75 (S): H 7.600 7.600 8.023 -0.423 RESID 76 (S): N 118.456 118.456 118.971 -0.515 RESID 76 (S): HA 4.693 4.693 4.516 0.176 RESID 76 (S): CA 57.247 57.247 57.567 -0.320 RESID 76 (S): CB 63.011 63.011 63.651 -0.639 RESID 76 (S): H 8.726 8.726 8.868 -0.142 RESID 77 (P): HA 4.262 4.262 4.432 -0.170 RESID 77 (P): CA 66.565 66.565 64.592 1.973 RESID 77 (P): CB 32.350 32.350 31.921 0.429 RESID 78 (A): N 117.189 117.189 121.439 -4.250 RESID 78 (A): HA 4.513 4.513 4.275 0.238 RESID 78 (A): CA 54.590 54.590 54.561 0.029 RESID 78 (A): CB 18.982 18.982 18.590 0.393 RESID 78 (A): H 8.085 8.085 8.334 -0.249 RESID 79 (V): N 119.946 119.946 116.172 3.774 RESID 79 (V): HA 3.609 3.609 3.763 -0.154 RESID 79 (V): CA 66.307 66.307 65.439 0.868 RESID 79 (V): CB 31.820 31.820 30.364 1.456 RESID 79 (V): H 7.741 7.741 7.515 0.226 RESID 80 (Y): N 117.577 117.577 120.296 -2.719 RESID 80 (Y): HA 3.867 3.867 4.042 -0.175 RESID 80 (Y): CA 63.675 63.675 62.468 1.207 RESID 80 (Y): CB 39.924 39.924 37.795 2.128 RESID 80 (Y): H 7.207 7.207 7.501 -0.294 RESID 81 (A): N 118.761 118.761 119.328 -0.567 RESID 81 (A): HA 3.711 3.711 3.928 -0.217 RESID 81 (A): CA 55.781 55.781 55.167 0.613 RESID 81 (A): CB 20.792 20.792 18.220 2.572 RESID 81 (A): H 8.962 8.962 8.053 0.909 RESID 82 (K): N 117.778 117.778 119.270 -1.492 RESID 82 (K): HA 3.807 3.807 4.091 -0.284 RESID 82 (K): CA 60.155 60.155 58.823 1.332 RESID 82 (K): CB 32.322 32.322 32.543 -0.221 RESID 82 (K): H 7.727 7.727 7.640 0.087 RESID 83 (A): N 120.810 120.810 120.723 0.087 RESID 83 (A): HA 4.022 4.022 4.188 -0.166 RESID 83 (A): CA 54.366 54.366 54.691 -0.325 RESID 83 (A): CB 18.453 18.453 18.229 0.224 RESID 83 (A): H 7.182 7.182 8.055 -0.873 RESID 84 (I): N 109.964 109.964 115.624 -5.660 RESID 84 (I): HA 3.861 3.861 3.987 -0.126 RESID 84 (I): CA 63.373 63.373 62.955 0.418 RESID 84 (I): CB 40.342 40.342 38.663 1.679 RESID 84 (I): H 7.109 7.109 7.083 0.026 RESID 85 (A): N 120.162 120.162 123.030 -2.868 RESID 85 (A): HA 3.777 3.777 4.326 -0.549 RESID 85 (A): CA 55.789 55.789 54.632 1.157 RESID 85 (A): CB 20.931 20.931 18.162 2.769 RESID 85 (A): H 8.770 8.770 7.727 1.043 RESID 86 (A): N 116.824 116.824 123.052 -6.228 RESID 86 (A): HA 4.310 4.310 4.076 0.234 RESID 86 (A): CA 56.756 56.756 56.651 0.105 RESID 86 (A): CB 15.417 15.417 16.362 -0.945 RESID 86 (A): H 8.513 8.513 8.548 -0.035 RESID 87 (P): HA 4.405 4.405 4.332 0.073 RESID 87 (P): CA 65.185 65.185 65.314 -0.129 RESID 87 (P): CB 30.734 30.734 31.150 -0.416 RESID 88 (S): N 108.653 108.653 114.839 -6.186 RESID 88 (S): HA 3.861 3.861 4.255 -0.394 RESID 88 (S): CA 62.735 62.735 62.618 0.117 RESID 88 (S): CB 63.039 63.039 63.267 -0.228 RESID 88 (S): H 6.474 6.474 7.805 -1.331 RESID 89 (V): N 120.951 120.951 120.315 0.636 RESID 89 (V): HA 3.226 3.226 3.728 -0.502 RESID 89 (V): CA 67.644 67.644 65.977 1.667 RESID 89 (V): CB 30.929 30.929 31.084 -0.155 RESID 89 (V): H 8.220 8.220 8.434 -0.214 RESID 90 (Q): N 117.435 117.435 119.199 -1.764 RESID 90 (Q): HA 3.873 3.873 3.992 -0.119 RESID 90 (Q): CA 59.818 59.818 58.981 0.837 RESID 90 (Q): CB 28.256 28.256 28.290 -0.034 RESID 90 (Q): H 7.922 7.922 8.039 -0.117 RESID 91 (I): N 117.875 117.875 120.171 -2.296 RESID 91 (I): HA 4.052 4.052 3.833 0.219 RESID 91 (I): CA 63.201 63.201 64.132 -0.931 RESID 91 (I): CB 37.613 37.613 38.309 -0.696 RESID 91 (I): H 7.532 7.532 7.357 0.175 RESID 92 (L): N 123.357 123.357 120.322 3.035 RESID 92 (L): HA 3.807 3.807 4.019 -0.212 RESID 92 (L): CA 59.171 59.171 58.166 1.005 RESID 92 (L): CB 41.205 41.205 41.864 -0.659 RESID 92 (L): H 8.481 8.481 8.180 0.301 RESID 93 (V): N 118.180 118.180 118.535 -0.355 RESID 93 (V): HA 3.873 3.873 3.981 -0.108 RESID 93 (V): CA 66.496 66.496 64.715 1.781 RESID 93 (V): CB 31.765 31.765 31.813 -0.048 RESID 93 (V): H 8.777 8.777 8.469 0.308 RESID 94 (S): N 118.471 118.471 114.894 3.577 RESID 94 (S): HA 4.226 4.226 4.338 -0.112 RESID 94 (S): CA 62.390 62.390 60.752 1.638 RESID 94 (S): CB 62.733 62.733 63.332 -0.599 RESID 94 (S): H 8.660 8.660 7.667 0.993 RESID 95 (S): N 112.698 112.698 114.397 -1.699 RESID 95 (S): HA 4.441 4.441 4.670 -0.229 RESID 95 (S): CA 59.301 59.301 57.822 1.479 RESID 95 (S): CB 65.935 65.935 63.474 2.461 RESID 95 (S): H 8.048 8.048 7.626 0.422 RESID 96 (G): N 110.277 110.277 109.655 0.622 RESID 96 (G): CA 45.968 45.968 45.656 0.312 RESID 96 (G): H 7.955 7.955 7.386 0.569 RESID 97 (S): N 115.595 115.595 116.077 -0.482 RESID 97 (S): HA 4.292 4.292 4.193 0.099 RESID 97 (S): CA 61.535 61.535 60.609 0.926 RESID 97 (S): CB 64.042 64.042 63.652 0.390 RESID 97 (S): H 8.216 8.216 7.993 0.223 RESID 98 (V): N 116.579 116.579 116.485 0.094 RESID 98 (V): HA 4.884 4.884 4.365 0.519 RESID 98 (V): CA 59.111 59.111 60.317 -1.206 RESID 98 (V): CB 35.051 35.051 33.641 1.410 RESID 98 (V): H 7.288 7.288 7.403 -0.115 RESID 99 (N): N 123.722 123.722 124.008 -0.286 RESID 99 (N): HA 4.627 4.627 4.915 -0.288 RESID 99 (N): CA 51.838 51.838 51.848 -0.010 RESID 99 (N): CB 40.676 40.676 40.756 -0.080 RESID 99 (N): H 9.179 9.179 8.650 0.529 RESID 100 (N): N 115.148 115.148 118.729 -3.581 RESID 100 (N): HA 4.292 4.292 4.802 -0.510 RESID 100 (N): CA 56.894 56.894 53.627 3.267 RESID 100 (N): CB 38.281 38.281 36.950 1.331 RESID 100 (N): H 8.667 8.667 8.732 -0.065 RESID 101 (N): N 115.201 115.201 117.540 -2.339 RESID 101 (N): HA 4.711 4.711 4.694 0.017 RESID 101 (N): CA 55.306 55.306 55.251 0.055 RESID 101 (N): CB 39.256 39.256 39.862 -0.606 RESID 101 (N): H 8.471 8.471 8.218 0.253 RESID 102 (N): N 116.780 116.780 118.126 -1.346 RESID 102 (N): HA 5.124 5.124 4.925 0.199 RESID 102 (N): CA 51.950 51.950 53.204 -1.254 RESID 102 (N): CB 39.089 39.089 39.842 -0.753 RESID 102 (N): H 7.854 7.854 7.939 -0.085 RESID 103 (A): N 121.808 121.808 124.282 -2.474 RESID 103 (A): HA 3.747 3.747 3.889 -0.142 RESID 103 (A): CA 57.058 57.058 55.909 1.149 RESID 103 (A): CB 19.511 19.511 18.584 0.926 RESID 103 (A): H 7.447 7.447 7.807 -0.360 RESID 104 (K): N 114.873 114.873 117.516 -2.643 RESID 104 (K): HA 3.992 3.992 3.984 0.008 RESID 104 (K): CA 60.284 60.284 59.040 1.244 RESID 104 (K): CB 32.322 32.322 31.582 0.740 RESID 104 (K): H 8.344 8.344 8.630 -0.286 RESID 105 (Q): N 120.720 120.720 119.702 1.018 RESID 105 (Q): HA 4.094 4.094 4.143 -0.049 RESID 105 (Q): CA 59.137 59.137 59.729 -0.592 RESID 105 (Q): CB 28.339 28.339 28.542 -0.203 RESID 105 (Q): H 7.892 7.892 7.430 0.462 RESID 106 (V): N 120.556 120.556 120.114 0.442 RESID 106 (V): HA 3.567 3.567 3.776 -0.209 RESID 106 (V): CA 66.496 66.496 65.061 1.435 RESID 106 (V): CB 31.848 31.848 31.378 0.470 RESID 106 (V): H 8.693 8.693 8.684 0.009 RESID 107 (A): N 119.655 119.655 121.698 -2.043 RESID 107 (A): HA 3.813 3.813 3.945 -0.132 RESID 107 (A): CA 55.884 55.884 55.277 0.607 RESID 107 (A): CB 18.174 18.174 18.039 0.135 RESID 107 (A): H 8.750 8.750 8.089 0.661 RESID 108 (S): N 115.469 115.469 113.941 1.528 RESID 108 (S): HA 4.304 4.304 4.189 0.115 RESID 108 (S): CA 61.950 61.950 61.095 0.855 RESID 108 (S): CB 63.290 63.290 63.347 -0.057 RESID 108 (S): H 8.162 8.162 7.799 0.363 RESID 109 (T): N 119.201 119.201 119.887 -0.686 RESID 109 (T): HA 4.052 4.052 4.038 0.014 RESID 109 (T): CA 67.195 67.195 66.194 1.001 RESID 109 (T): CB 68.832 68.832 68.877 -0.045 RESID 109 (T): H 8.218 8.218 7.930 0.288 RESID 110 (L): N 122.329 122.329 123.764 -1.435 RESID 110 (L): HA 3.920 3.920 3.896 0.024 RESID 110 (L): CA 59.025 59.025 59.252 -0.227 RESID 110 (L): CB 43.211 43.211 41.913 1.298 RESID 110 (L): H 9.083 9.083 8.466 0.617 RESID 111 (S): N 113.018 113.018 113.803 -0.785 RESID 111 (S): HA 3.747 3.747 4.061 -0.314 RESID 111 (S): CA 63.848 63.848 62.471 1.377 RESID 111 (S): CB 63.958 63.958 62.612 1.346 RESID 111 (S): H 8.052 8.052 7.827 0.225 RESID 112 (E): N 122.329 122.329 123.299 -0.970 RESID 112 (E): HA 3.741 3.741 3.901 -0.160 RESID 112 (E): CA 60.431 60.431 59.658 0.773 RESID 112 (E): CB 29.199 29.199 29.527 -0.328 RESID 112 (E): H 8.358 8.358 7.887 0.471 RESID 113 (N): N 113.629 113.629 118.285 -4.656 RESID 113 (N): HA 4.375 4.375 4.519 -0.144 RESID 113 (N): CA 57.523 57.523 56.554 0.969 RESID 113 (N): CB 40.788 40.788 38.949 1.839 RESID 113 (N): H 7.265 7.265 8.408 -1.143 RESID 114 (L): N 118.054 118.054 122.698 -4.644 RESID 114 (L): HA 3.944 3.944 4.105 -0.161 RESID 114 (L): CA 58.619 58.619 58.439 0.180 RESID 114 (L): CB 43.489 43.489 42.142 1.347 RESID 114 (L): H 8.417 8.417 8.654 -0.237 RESID 115 (V): N 115.990 115.990 118.584 -2.594 RESID 115 (V): HA 3.561 3.561 3.606 -0.044 RESID 115 (V): CA 67.730 67.730 66.808 0.923 RESID 115 (V): CB 31.820 31.820 31.188 0.632 RESID 115 (V): H 8.051 8.051 8.471 -0.420 RESID 116 (R): N 116.541 116.541 120.901 -4.360 RESID 116 (R): HA 3.771 3.771 3.948 -0.177 RESID 116 (R): CA 60.552 60.552 60.070 0.482 RESID 116 (R): CB 30.790 30.790 30.044 0.746 RESID 116 (R): H 7.799 7.799 7.864 -0.066 RESID 117 (E): N 116.013 116.013 119.374 -3.361 RESID 117 (E): HA 4.627 4.627 4.185 0.442 RESID 117 (E): CA 57.593 57.593 58.837 -1.244 RESID 117 (E): CB 28.952 28.952 29.236 -0.284 RESID 117 (E): H 8.089 8.089 8.015 0.074 RESID 118 (M): N 120.497 120.497 120.057 0.440 RESID 118 (M): HA 4.046 4.046 4.324 -0.278 RESID 118 (M): CA 60.845 60.845 59.615 1.230 RESID 118 (M): CB 34.132 34.132 32.573 1.559 RESID 118 (M): H 8.751 8.751 8.609 0.142 RESID 119 (A): N 119.171 119.171 121.079 -1.908 RESID 119 (A): HA 3.819 3.819 3.997 -0.178 RESID 119 (A): CA 55.979 55.979 55.406 0.574 RESID 119 (A): CB 18.954 18.954 18.285 0.669 RESID 119 (A): H 7.903 7.903 8.618 -0.715 RESID 120 (N): N 115.223 115.223 116.222 -0.999 RESID 120 (N): HA 4.465 4.465 4.475 -0.010 RESID 120 (N): CA 56.480 56.480 56.123 0.357 RESID 120 (N): CB 38.922 38.922 38.386 0.536 RESID 120 (N): H 7.687 7.687 7.976 -0.289 RESID 121 (T): N 117.264 117.264 115.801 1.463 RESID 121 (T): HA 3.956 3.956 4.219 -0.263 RESID 121 (T): CA 67.074 67.074 66.047 1.027 RESID 121 (T): CB 68.247 68.247 69.028 -0.781 RESID 121 (T): H 8.726 8.726 7.895 0.831 RESID 122 (A): N 123.581 123.581 125.358 -1.777 RESID 122 (A): HA 3.956 3.956 4.307 -0.351 RESID 122 (A): CA 55.824 55.824 55.040 0.784 RESID 122 (A): CB 16.782 16.782 18.343 -1.561 RESID 122 (A): H 8.955 8.955 8.701 0.254 RESID 123 (R): N 116.698 116.698 117.794 -1.096 RESID 123 (R): HA 4.190 4.190 4.131 0.059 RESID 123 (R): CA 59.732 59.732 59.023 0.709 RESID 123 (R): CB 30.233 30.233 29.723 0.510 RESID 123 (R): H 7.439 7.439 8.429 -0.990 RESID 124 (R): N 119.231 119.231 118.678 0.553 RESID 124 (R): HA 4.082 4.082 4.109 -0.027 RESID 124 (R): CA 58.240 58.240 57.875 0.365 RESID 124 (R): CB 29.314 29.314 29.899 -0.585 RESID 124 (R): H 7.669 7.669 7.683 -0.014 RESID 125 (Y): N 118.650 118.650 117.520 1.130 RESID 125 (Y): HA 4.567 4.567 4.615 -0.048 RESID 125 (Y): CA 57.748 57.748 57.471 0.277 RESID 125 (Y): CB 38.059 38.059 37.596 0.463 RESID 125 (Y): H 7.606 7.606 7.685 -0.079 RESID 126 (R): N 110.322 110.322 117.922 -7.600 RESID 126 (R): HA 3.789 3.789 4.112 -0.323 RESID 126 (R): CA 57.860 57.860 56.910 0.950 RESID 126 (R): CB 27.866 27.866 28.008 -0.142 RESID 126 (R): H 7.657 7.657 7.721 -0.064 RESID 127 (V): N 120.877 120.877 114.653 6.224 RESID 127 (V): HA 4.004 4.004 4.159 -0.155 RESID 127 (V): CA 62.105 62.105 62.381 -0.276 RESID 127 (V): CB 31.681 31.681 32.235 -0.554 RESID 127 (V): H 7.601 7.601 7.743 -0.142 RESID 128 (N): N 125.726 125.726 118.241 7.485 RESID 128 (N): HA 4.663 4.663 4.368 0.295 RESID 128 (N): CA 52.787 52.787 54.117 -1.331 RESID 128 (N): CB 39.476 39.476 38.459 1.017 RESID 128 (N): H 8.604 8.604 7.787 0.817 RESID 129 (V): N 126.963 126.963 122.352 4.611 RESID 129 (V): HA 4.286 4.286 4.409 -0.123 RESID 129 (V): CA 59.637 59.637 59.257 0.380 RESID 129 (V): CB 33.101 33.101 32.365 0.736 RESID 129 (V): H 8.223 8.223 8.258 -0.035 RESID 130 (P): HA 4.435 4.435 4.607 -0.172 RESID 130 (P): CA 63.045 63.045 61.995 1.050 RESID 130 (P): CB 32.795 32.795 33.017 -0.222 RESID 131 (E): N 125.786 125.786 122.595 3.191 RESID 131 (E): HA 3.944 3.944 3.946 -0.002 RESID 131 (E): CA 60.431 60.431 59.963 0.468 RESID 131 (E): CB 29.147 29.147 28.943 0.204 RESID 131 (E): H 9.135 9.135 8.932 0.203 RESID 132 (A): N 119.640 119.640 120.386 -0.746 RESID 132 (A): HA 4.183 4.183 4.155 0.028 RESID 132 (A): CA 55.341 55.341 54.647 0.694 RESID 132 (A): CB 18.314 18.314 18.239 0.075 RESID 132 (A): H 9.105 9.105 8.267 0.838 RESID 133 (S): N 114.523 114.523 113.020 1.503 RESID 133 (S): HA 4.328 4.328 4.320 0.008 RESID 133 (S): CA 61.673 61.673 60.294 1.379 RESID 133 (S): CB 62.621 62.621 64.040 -1.419 RESID 133 (S): H 7.417 7.417 7.838 -0.421 RESID 134 (V): N 124.609 124.609 122.385 2.224 RESID 134 (V): HA 3.495 3.495 3.610 -0.115 RESID 134 (V): CA 66.867 66.867 66.745 0.122 RESID 134 (V): CB 31.514 31.514 31.613 -0.099 RESID 134 (V): H 7.731 7.731 7.952 -0.221 RESID 135 (Q): N 118.590 118.590 118.869 -0.279 RESID 135 (Q): HA 3.932 3.932 4.000 -0.068 RESID 135 (Q): CA 59.154 59.154 59.029 0.125 RESID 135 (Q): CB 27.810 27.810 27.236 0.574 RESID 135 (Q): H 8.247 8.247 8.581 -0.334 RESID 136 (A): N 121.867 121.867 121.952 -0.085 RESID 136 (A): HA 4.184 4.184 4.046 0.138 RESID 136 (A): CA 55.229 55.229 55.063 0.166 RESID 136 (A): CB 17.924 17.924 17.927 -0.003 RESID 136 (A): H 7.617 7.617 7.587 0.030 RESID 137 (D): N 121.450 121.450 118.970 2.480 RESID 137 (D): HA 4.423 4.423 4.431 -0.008 RESID 137 (D): CA 57.480 57.480 57.243 0.237 RESID 137 (D): CB 41.735 41.735 40.236 1.499 RESID 137 (D): H 8.097 8.097 7.422 0.675 RESID 138 (V): N 121.018 121.018 119.653 1.365 RESID 138 (V): HA 3.543 3.543 3.696 -0.153 RESID 138 (V): CA 67.644 67.644 66.333 1.311 RESID 138 (V): CB 31.625 31.625 31.261 0.364 RESID 138 (V): H 8.630 8.630 8.257 0.373 RESID 139 (S): N 117.279 117.279 116.380 0.899 RESID 139 (S): HA 4.087 4.087 4.351 -0.264 RESID 139 (S): CA 62.191 62.191 62.098 0.093 RESID 139 (S): CB 62.996 62.996 63.192 -0.196 RESID 139 (S): H 8.146 8.146 8.051 0.095 RESID 140 (L): N 123.402 123.402 122.583 0.819 RESID 140 (L): HA 4.184 4.184 4.207 -0.023 RESID 140 (L): CA 59.025 59.025 58.095 0.930 RESID 140 (L): CB 42.459 42.459 42.073 0.386 RESID 140 (L): H 8.283 8.283 7.633 0.650 RESID 141 (V): N 112.944 112.944 115.949 -3.005 RESID 141 (V): HA 3.956 3.956 3.694 0.262 RESID 141 (V): CA 66.169 66.169 66.319 -0.150 RESID 141 (V): CB 30.762 30.762 30.475 0.287 RESID 141 (V): H 8.969 8.969 8.106 0.863 RESID 142 (T): N 114.612 114.612 115.051 -0.439 RESID 142 (T): HA 4.160 4.160 4.162 -0.002 RESID 142 (T): CA 65.668 65.668 66.202 -0.534 RESID 142 (T): CB 68.804 68.804 68.517 0.287 RESID 142 (T): H 8.134 8.134 8.223 -0.089 RESID 143 (S): N 120.124 120.124 118.728 1.396 RESID 143 (S): HA 4.292 4.292 4.181 0.111 RESID 143 (S): CA 62.079 62.079 60.985 1.094 RESID 143 (S): CB 62.928 62.928 62.911 0.017 RESID 143 (S): H 8.014 8.014 8.182 -0.168 RESID 144 (M): N 119.335 119.335 118.650 0.685 RESID 144 (M): HA 4.226 4.226 4.372 -0.146 RESID 144 (M): CA 59.189 59.189 58.486 0.703 RESID 144 (M): CB 33.826 33.826 32.783 1.043 RESID 144 (M): H 8.172 8.172 7.997 0.175 RESID 145 (T): N 107.737 107.737 114.244 -6.507 RESID 145 (T): HA 4.052 4.052 4.072 -0.020 RESID 145 (T): CA 64.659 64.659 65.451 -0.793 RESID 145 (T): CB 69.138 69.138 68.021 1.117 RESID 145 (T): H 7.985 7.985 7.994 -0.009 RESID 146 (S): N 113.986 113.986 118.594 -4.608 RESID 146 (S): HA 4.393 4.393 4.234 0.159 RESID 146 (S): CA 60.975 60.975 61.483 -0.508 RESID 146 (S): CB 63.847 63.847 63.207 0.640 RESID 146 (S): H 7.802 7.802 8.418 -0.616 RESID 147 (T): N 109.308 109.308 112.777 -3.469 RESID 147 (T): HA 4.405 4.405 4.494 -0.089 RESID 147 (T): CA 61.259 61.259 60.783 0.476 RESID 147 (T): CB 69.556 69.556 69.087 0.469 RESID 147 (T): H 7.206 7.206 7.573 -0.367 RESID 148 (F): N 122.746 122.746 123.669 -0.923 RESID 148 (F): HA 4.441 4.441 4.764 -0.323 RESID 148 (F): CA 58.913 58.913 57.248 1.665 RESID 148 (F): CB 39.952 39.952 40.946 -0.994 RESID 148 (F): H 7.299 7.299 7.868 -0.569 RESID 149 (V): N 124.892 124.892 127.994 -3.102 RESID 149 (V): HA 3.938 3.938 3.978 -0.040 RESID 149 (V): CA 61.233 61.233 60.403 0.830 RESID 149 (V): CB 34.410 34.410 33.956 0.454 RESID 149 (V): H 7.759 7.759 8.224 -0.465 RESID 150 (I): N 124.892 124.892 128.211 -3.319 RESID 150 (I): HA 4.015 4.015 3.929 0.085 RESID 150 (I): CA 60.655 60.655 61.043 -0.388 RESID 150 (I): CB 38.755 38.755 37.418 1.337 RESID 150 (I): H 8.120 8.120 8.308 -0.188 RESID 151 (S): N 121.942 121.942 124.865 -2.923 RESID 151 (S): HA 4.483 4.483 4.379 0.104 RESID 151 (S): CA 58.136 58.136 58.609 -0.473 RESID 151 (S): CB 64.264 64.264 62.457 1.807 RESID 151 (S): H 8.746 8.746 8.677 0.069 RESID 152 (S): HA 4.453 4.453 4.676 -0.223 RESID 152 (S): CA 58.481 58.481 57.502 0.979 RESID 152 (S): CB 64.188 64.188 63.856 0.332 RESID 153 (Q): N 122.081 122.081 119.815 2.266 RESID 153 (Q): HA 4.325 4.325 4.040 0.285 RESID 153 (Q): CA 56.104 56.104 57.016 -0.912 RESID 153 (Q): CB 29.322 29.322 28.596 0.726 RESID 153 (Q): H 8.404 8.404 8.317 0.087 RESID 154 (T): HA 4.345 4.345 4.119 0.226 RESID 154 (T): CA 62.036 62.036 63.943 -1.907 RESID 154 (T): CB 69.806 69.806 68.883 0.923 RESID 155 (S): N 118.158 118.158 122.093 -3.935 RESID 155 (S): HA 4.465 4.465 4.600 -0.135 RESID 155 (S): CA 58.447 58.447 57.768 0.679 RESID 155 (S): CB 64.069 64.069 63.151 0.918 RESID 155 (S): H 8.275 8.275 8.725 -0.450 RESID 156 (V): N 121.614 121.614 120.689 0.925 RESID 156 (V): HA 4.094 4.094 4.141 -0.047 RESID 156 (V): CA 62.553 62.553 63.003 -0.450 RESID 156 (V): CB 32.823 32.823 31.845 0.978 RESID 156 (V): H 8.103 8.103 7.837 0.266 RESID 157 (Q): N 123.938 123.938 120.401 3.537 RESID 157 (Q): HA 4.310 4.310 4.163 0.147 RESID 157 (Q): CA 55.867 55.867 56.923 -1.056 RESID 157 (Q): CB 29.370 29.370 29.154 0.216 RESID 157 (Q): H 8.371 8.371 7.880 0.491 RESID 158 (M): N 122.300 122.300 120.859 1.441 RESID 158 (M): HA 4.470 4.470 4.741 -0.271 RESID 158 (M): CA 55.720 55.720 55.411 0.309 RESID 158 (M): CB 32.959 32.959 33.707 -0.748 RESID 158 (M): H 8.425 8.425 8.182 0.242 RESID 159 (G): N 110.605 110.605 108.032 2.573 RESID 159 (G): CA 45.689 45.689 44.708 0.981 RESID 159 (G): H 8.396 8.396 8.053 0.343 N HA C CA CB H RESID 2 (G): 0.155 ----- ----- 0.529 ----- 0.099 RESID 3 (S): 4.216 0.504 ----- 0.268 1.905 0.602 RESID 4 (L): -2.111 0.075 ----- 0.740 -0.174 0.336 RESID 5 (G): 22.912 ----- ----- -0.312 ----- 0.086 RESID 6 (D): 1.584 -0.199 ----- 1.138 0.527 0.277 RESID 7 (Q): -0.473 0.081 ----- 0.315 0.199 0.351 RESID 8 (L): 1.643 -0.084 ----- -0.421 1.186 0.745 RESID 9 (T): 2.855 -0.456 ----- 2.401 -0.245 0.130 RESID 10 (S): -3.998 0.046 ----- -0.910 -0.199 -0.773 RESID 11 (T): 0.426 -0.106 ----- 1.169 0.146 0.218 RESID 12 (L): -2.112 -0.001 ----- 0.135 1.087 -0.095 RESID 13 (A): -1.188 -0.182 ----- 0.761 -0.680 0.100 RESID 14 (S): 0.344 -0.043 ----- -0.252 0.079 0.577 RESID 15 (A): -1.666 0.083 ----- 0.232 -0.206 -0.273 RESID 16 (L): -6.041 -0.209 ----- 0.582 0.505 -0.035 RESID 17 (T): 3.757 -0.765 ----- 2.989 -0.179 0.177 RESID 18 (K): -2.460 -0.371 ----- 1.569 1.452 -0.682 RESID 19 (T): -4.542 -0.825 ----- 1.583 -1.831 0.121 RESID 20 (N): 0.951 -0.073 ----- 0.826 1.365 2.728 RESID 21 (T): 3.683 -0.353 ----- 3.352 1.401 1.712 RESID 22 (L): 0.423 -0.608 ----- 1.383 -1.817 -0.252 RESID 23 (K): 0.585 -0.115 ----- 0.924 -0.166 -0.645 RESID 24 (A): -0.413 0.027 ----- -0.767 0.263 -0.076 RESID 25 (V): 3.205 -0.427 ----- 2.172 0.973 0.329 RESID 26 (S): -3.645 -0.292 ----- 0.763 0.045 -0.057 RESID 27 (A): -1.529 -0.052 ----- 0.183 0.318 0.466 RESID 28 (S): -0.998 -0.001 ----- 0.091 0.754 -0.187 RESID 29 (K): -3.014 -0.050 ----- 0.597 -0.303 0.214 RESID 30 (P): ----- 0.118 ----- -1.214 -1.303 ----- RESID 31 (S): 4.359 -0.193 ----- 0.266 0.253 0.501 RESID 32 (A): -1.781 0.264 ----- 1.149 0.213 0.197 RESID 33 (N): -4.782 -0.199 ----- 0.516 -0.141 -0.284 RESID 34 (V): 4.590 -0.522 ----- 2.471 -0.232 -0.102 RESID 35 (A): -0.569 -0.205 ----- 0.816 -0.185 0.011 RESID 36 (V): -2.300 -0.378 ----- 1.310 1.026 0.874 RESID 37 (A): 2.376 -0.177 ----- 1.071 -0.503 0.462 RESID 38 (I): -0.818 -0.262 ----- 0.801 1.305 0.211 RESID 39 (V): -3.308 -0.171 ----- 1.321 0.168 0.169 RESID 40 (T): -2.630 -0.084 ----- 0.547 0.322 0.579 RESID 41 (S): -1.817 0.167 ----- -0.548 0.340 -0.227 RESID 42 (G): -2.048 ----- ----- 1.251 ----- 0.031 RESID 43 (L): -0.623 0.041 ----- -0.138 1.132 0.289 RESID 44 (K): -0.044 -0.179 ----- 0.931 0.133 0.260 RESID 45 (K): -1.795 0.110 ----- -0.555 0.261 -0.465 RESID 46 (A): -0.956 -0.254 ----- 0.464 1.648 -0.187 RESID 47 (L): -1.080 -0.091 ----- 0.487 -1.184 0.778 RESID 48 (G): -0.602 ----- ----- 0.075 ----- -0.446 RESID 49 (A): 1.143 -0.199 ----- 0.634 -0.428 -0.480 RESID 50 (L): -0.576 -0.195 ----- 1.263 2.248 0.041 RESID 51 (R): -0.401 0.004 ----- -0.025 0.220 0.360 RESID 52 (I): 0.386 0.079 ----- -0.329 -0.796 -0.585 RESID 53 (N): -0.797 -0.050 ----- 0.330 -0.004 -0.011 RESID 54 (A): ----- -0.032 ----- 0.860 -0.058 ----- RESID 55 (G): 1.948 ----- ----- -0.020 ----- -0.340 RESID 56 (V): 3.560 -0.188 ----- 2.202 -0.018 0.531 RESID 57 (S): 0.532 -0.183 ----- 1.280 0.155 0.123 RESID 58 (S): -0.406 -0.106 ----- 0.856 -0.320 0.329 RESID 59 (Q): 1.479 -0.073 ----- 0.943 0.659 0.129 RESID 60 (L): 0.128 -0.131 ----- 2.322 1.141 0.709 RESID 61 (T): 0.912 -0.320 ----- 1.429 -0.531 0.991 RESID 62 (S): -0.491 0.023 ----- 0.100 -0.033 0.556 RESID 63 (A): 0.142 -0.014 ----- 0.455 0.779 -0.013 RESID 64 (V): -0.311 0.040 ----- 0.577 0.979 0.180 RESID 65 (S): 0.760 -0.187 ----- 1.128 0.553 -0.023 RESID 66 (Q): -3.903 -0.160 ----- 0.219 0.285 0.168 RESID 67 (A): 0.069 0.044 ----- 0.414 0.689 -0.511 RESID 68 (V): 2.511 -0.267 ----- 1.391 0.254 1.088 RESID 69 (A): 3.072 -0.348 ----- 0.973 -0.489 0.623 RESID 70 (N): -3.303 -0.063 ----- -1.226 0.233 -0.530 RESID 71 (V): 2.422 -0.185 ----- 0.350 -0.424 -0.223 RESID 72 (R): -8.330 0.346 ----- -1.940 2.322 1.008 RESID 73 (P): ----- -0.226 ----- 1.003 -0.040 ----- RESID 74 (G): 3.202 ----- ----- 0.070 ----- 0.549 RESID 75 (S): 0.126 -0.230 ----- 4.011 -0.805 -0.423 RESID 76 (S): -0.515 0.176 ----- -0.320 -0.639 -0.142 RESID 77 (P): ----- -0.170 ----- 1.973 0.429 ----- RESID 78 (A): -4.250 0.238 ----- 0.029 0.393 -0.249 RESID 79 (V): 3.774 -0.154 ----- 0.868 1.456 0.226 RESID 80 (Y): -2.719 -0.175 ----- 1.207 2.128 -0.294 RESID 81 (A): -0.567 -0.217 ----- 0.613 2.572 0.909 RESID 82 (K): -1.492 -0.284 ----- 1.332 -0.221 0.087 RESID 83 (A): 0.087 -0.166 ----- -0.325 0.224 -0.873 RESID 84 (I): -5.660 -0.126 ----- 0.418 1.679 0.026 RESID 85 (A): -2.868 -0.549 ----- 1.157 2.769 1.043 RESID 86 (A): -6.228 0.234 ----- 0.105 -0.945 -0.035 RESID 87 (P): ----- 0.073 ----- -0.129 -0.416 ----- RESID 88 (S): -6.186 -0.394 ----- 0.117 -0.228 -1.331 RESID 89 (V): 0.636 -0.502 ----- 1.667 -0.155 -0.214 RESID 90 (Q): -1.764 -0.119 ----- 0.837 -0.034 -0.117 RESID 91 (I): -2.296 0.219 ----- -0.931 -0.696 0.175 RESID 92 (L): 3.035 -0.212 ----- 1.005 -0.659 0.301 RESID 93 (V): -0.355 -0.108 ----- 1.781 -0.048 0.308 RESID 94 (S): 3.577 -0.112 ----- 1.638 -0.599 0.993 RESID 95 (S): -1.699 -0.229 ----- 1.479 2.461 0.422 RESID 96 (G): 0.622 ----- ----- 0.312 ----- 0.569 RESID 97 (S): -0.482 0.099 ----- 0.926 0.390 0.223 RESID 98 (V): 0.094 0.519 ----- -1.206 1.410 -0.115 RESID 99 (N): -0.286 -0.288 ----- -0.010 -0.080 0.529 RESID 100 (N): -3.581 -0.510 ----- 3.267 1.331 -0.065 RESID 101 (N): -2.339 0.017 ----- 0.055 -0.606 0.253 RESID 102 (N): -1.346 0.199 ----- -1.254 -0.753 -0.085 RESID 103 (A): -2.474 -0.142 ----- 1.149 0.926 -0.360 RESID 104 (K): -2.643 0.008 ----- 1.244 0.740 -0.286 RESID 105 (Q): 1.018 -0.049 ----- -0.592 -0.203 0.462 RESID 106 (V): 0.442 -0.209 ----- 1.435 0.470 0.009 RESID 107 (A): -2.043 -0.132 ----- 0.607 0.135 0.661 RESID 108 (S): 1.528 0.115 ----- 0.855 -0.057 0.363 RESID 109 (T): -0.686 0.014 ----- 1.001 -0.045 0.288 RESID 110 (L): -1.435 0.024 ----- -0.227 1.298 0.617 RESID 111 (S): -0.785 -0.314 ----- 1.377 1.346 0.225 RESID 112 (E): -0.970 -0.160 ----- 0.773 -0.328 0.471 RESID 113 (N): -4.656 -0.144 ----- 0.969 1.839 -1.143 RESID 114 (L): -4.644 -0.161 ----- 0.180 1.347 -0.237 RESID 115 (V): -2.594 -0.044 ----- 0.923 0.632 -0.420 RESID 116 (R): -4.360 -0.177 ----- 0.482 0.746 -0.066 RESID 117 (E): -3.361 0.442 ----- -1.244 -0.284 0.074 RESID 118 (M): 0.440 -0.278 ----- 1.230 1.559 0.142 RESID 119 (A): -1.908 -0.178 ----- 0.574 0.669 -0.715 RESID 120 (N): -0.999 -0.010 ----- 0.357 0.536 -0.289 RESID 121 (T): 1.463 -0.263 ----- 1.027 -0.781 0.831 RESID 122 (A): -1.777 -0.351 ----- 0.784 -1.561 0.254 RESID 123 (R): -1.096 0.059 ----- 0.709 0.510 -0.990 RESID 124 (R): 0.553 -0.027 ----- 0.365 -0.585 -0.014 RESID 125 (Y): 1.130 -0.048 ----- 0.277 0.463 -0.079 RESID 126 (R): -7.600 -0.323 ----- 0.950 -0.142 -0.064 RESID 127 (V): 6.224 -0.155 ----- -0.276 -0.554 -0.142 RESID 128 (N): 7.485 0.295 ----- -1.331 1.017 0.817 RESID 129 (V): 4.611 -0.123 ----- 0.380 0.736 -0.035 RESID 130 (P): ----- -0.172 ----- 1.050 -0.222 ----- RESID 131 (E): 3.191 -0.002 ----- 0.468 0.204 0.203 RESID 132 (A): -0.746 0.028 ----- 0.694 0.075 0.838 RESID 133 (S): 1.503 0.008 ----- 1.379 -1.419 -0.421 RESID 134 (V): 2.224 -0.115 ----- 0.122 -0.099 -0.221 RESID 135 (Q): -0.279 -0.068 ----- 0.125 0.574 -0.334 RESID 136 (A): -0.085 0.138 ----- 0.166 -0.003 0.030 RESID 137 (D): 2.480 -0.008 ----- 0.237 1.499 0.675 RESID 138 (V): 1.365 -0.153 ----- 1.311 0.364 0.373 RESID 139 (S): 0.899 -0.264 ----- 0.093 -0.196 0.095 RESID 140 (L): 0.819 -0.023 ----- 0.930 0.386 0.650 RESID 141 (V): -3.005 0.262 ----- -0.150 0.287 0.863 RESID 142 (T): -0.439 -0.002 ----- -0.534 0.287 -0.089 RESID 143 (S): 1.396 0.111 ----- 1.094 0.017 -0.168 RESID 144 (M): 0.685 -0.146 ----- 0.703 1.043 0.175 RESID 145 (T): -6.507 -0.020 ----- -0.793 1.117 -0.009 RESID 146 (S): -4.608 0.159 ----- -0.508 0.640 -0.616 RESID 147 (T): -3.469 -0.089 ----- 0.476 0.469 -0.367 RESID 148 (F): -0.923 -0.323 ----- 1.665 -0.994 -0.569 RESID 149 (V): -3.102 -0.040 ----- 0.830 0.454 -0.465 RESID 150 (I): -3.319 0.085 ----- -0.388 1.337 -0.188 RESID 151 (S): -2.923 0.104 ----- -0.473 1.807 0.069 RESID 152 (S): ----- -0.223 ----- 0.979 0.332 ----- RESID 153 (Q): 2.266 0.285 ----- -0.912 0.726 0.087 RESID 154 (T): ----- 0.226 ----- -1.907 0.923 ----- RESID 155 (S): -3.935 -0.135 ----- 0.679 0.918 -0.450 RESID 156 (V): 0.925 -0.047 ----- -0.450 0.978 0.266 RESID 157 (Q): 3.537 0.147 ----- -1.056 0.216 0.491 RESID 158 (M): 1.441 -0.271 ----- 0.309 -0.748 0.242 RESID 159 (G): 2.573 ----- ----- 0.981 ----- 0.343 DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 150 Average Difference: 0.383 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 166 Average Difference: 0.064 +/- 0.241 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: 1.099 ppm Count: 159 Average Difference: -0.569 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 151 Average Difference: -0.335 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 150 Average Difference: -0.117 +/- 0.517 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.403 0.014 RESID 1 (S): CA 58.904 58.904 56.749 2.155 RESID 1 (S): CB 64.069 64.069 64.807 -0.738 RESID 2 (G): N 110.955 110.955 109.578 1.377 RESID 2 (G): CA 45.689 45.689 45.184 0.505 RESID 2 (G): H 8.620 8.620 8.279 0.341 RESID 3 (S): N 116.638 116.638 121.424 -4.786 RESID 3 (S): HA 4.495 4.495 4.227 0.268 RESID 3 (S): CA 58.386 58.386 58.125 0.261 RESID 3 (S): CB 64.877 64.877 63.730 1.147 RESID 3 (S): H 8.459 8.459 7.889 0.570 RESID 4 (L): N 123.760 123.760 129.227 -5.467 RESID 4 (L): HA 4.094 4.094 4.300 -0.206 RESID 4 (L): CA 58.973 58.973 57.558 1.415 RESID 4 (L): CB 41.594 41.594 41.982 -0.388 RESID 4 (L): H 8.700 8.700 8.860 -0.160 RESID 5 (G): N 126.963 126.963 105.405 21.558 RESID 5 (G): CA 46.887 46.887 47.251 -0.364 RESID 5 (G): H 8.814 8.814 8.322 0.492 RESID 6 (D): N 125.167 125.167 123.283 1.884 RESID 6 (D): HA 4.369 4.369 4.632 -0.263 RESID 6 (D): CA 57.972 57.972 57.212 0.760 RESID 6 (D): CB 40.957 40.957 41.151 -0.194 RESID 6 (D): H 8.119 8.119 8.121 -0.002 RESID 7 (Q): N 119.521 119.521 119.732 -0.211 RESID 7 (Q): HA 4.160 4.160 3.954 0.206 RESID 7 (Q): CA 59.404 59.404 59.047 0.357 RESID 7 (Q): CB 29.199 29.199 29.043 0.156 RESID 7 (Q): H 8.398 8.398 8.243 0.155 RESID 8 (L): N 121.234 121.234 119.476 1.758 RESID 8 (L): HA 3.801 3.801 3.910 -0.109 RESID 8 (L): CA 57.722 57.722 58.402 -0.680 RESID 8 (L): CB 42.403 42.403 41.262 1.141 RESID 8 (L): H 9.087 9.087 8.369 0.718 RESID 9 (T): N 116.094 116.094 112.430 3.664 RESID 9 (T): HA 3.513 3.513 3.959 -0.446 RESID 9 (T): CA 68.886 68.886 66.276 2.610 RESID 9 (T): CB 67.968 67.968 68.460 -0.492 RESID 9 (T): H 8.188 8.188 8.057 0.131 RESID 10 (S): N 115.044 115.044 118.706 -3.662 RESID 10 (S): HA 4.154 4.154 4.085 0.069 RESID 10 (S): CA 61.898 61.898 62.865 -0.967 RESID 10 (S): CB 62.900 62.900 63.076 -0.176 RESID 10 (S): H 7.801 7.801 8.323 -0.522 RESID 11 (T): N 119.022 119.022 118.865 0.157 RESID 11 (T): HA 3.920 3.920 3.949 -0.029 RESID 11 (T): CA 67.747 67.747 66.802 0.945 RESID 11 (T): CB 68.804 68.804 68.611 0.193 RESID 11 (T): H 8.147 8.147 8.176 -0.029 RESID 12 (L): N 120.609 120.609 122.637 -2.028 RESID 12 (L): HA 3.890 3.890 3.934 -0.044 RESID 12 (L): CA 58.265 58.265 58.195 0.070 RESID 12 (L): CB 42.598 42.598 41.554 1.044 RESID 12 (L): H 8.368 8.368 8.490 -0.122 RESID 13 (A): N 119.231 119.231 120.445 -1.214 RESID 13 (A): HA 3.816 3.816 3.998 -0.182 RESID 13 (A): CA 55.729 55.729 55.004 0.725 RESID 13 (A): CB 17.422 17.422 18.079 -0.657 RESID 13 (A): H 8.755 8.755 8.655 0.100 RESID 14 (S): N 116.251 116.251 115.819 0.432 RESID 14 (S): HA 4.052 4.052 4.081 -0.029 RESID 14 (S): CA 62.079 62.079 62.352 -0.273 RESID 14 (S): CB 63.111 63.111 63.004 0.107 RESID 14 (S): H 8.318 8.318 7.711 0.607 RESID 15 (A): N 121.629 121.629 123.364 -1.735 RESID 15 (A): HA 4.166 4.166 4.090 0.076 RESID 15 (A): CA 54.918 54.918 54.671 0.247 RESID 15 (A): CB 18.397 18.397 18.597 -0.200 RESID 15 (A): H 7.943 7.943 8.208 -0.265 RESID 16 (L): N 112.541 112.541 118.685 -6.144 RESID 16 (L): HA 3.885 3.885 4.093 -0.208 RESID 16 (L): CA 57.731 57.731 57.150 0.581 RESID 16 (L): CB 42.208 42.208 41.777 0.431 RESID 16 (L): H 8.083 8.083 8.221 -0.138 RESID 17 (T): N 116.527 116.527 112.945 3.582 RESID 17 (T): HA 3.388 3.388 4.138 -0.750 RESID 17 (T): CA 67.972 67.972 65.321 2.651 RESID 17 (T): CB 68.860 68.860 68.977 -0.117 RESID 17 (T): H 8.044 8.044 7.891 0.153 RESID 18 (K): N 115.841 115.841 118.042 -2.201 RESID 18 (K): HA 4.142 4.142 4.549 -0.407 RESID 18 (K): CA 56.859 56.859 55.176 1.683 RESID 18 (K): CB 34.271 34.271 32.816 1.455 RESID 18 (K): H 6.810 6.810 7.430 -0.620 RESID 19 (T): N 108.482 108.482 113.940 -5.458 RESID 19 (T): HA 4.088 4.088 4.980 -0.892 RESID 19 (T): CA 61.656 61.656 59.979 1.677 RESID 19 (T): CB 70.168 70.168 71.970 -1.802 RESID 19 (T): H 7.419 7.419 7.408 0.011 RESID 20 (N): N 126.031 126.031 124.975 1.056 RESID 20 (N): HA 4.304 4.304 4.376 -0.072 RESID 20 (N): CA 57.247 57.247 56.401 0.846 RESID 20 (N): CB 39.033 39.033 37.626 1.407 RESID 20 (N): H 11.715 11.715 9.055 2.660 RESID 21 (T): N 119.223 119.223 115.047 4.176 RESID 21 (T): HA 3.723 3.723 4.093 -0.370 RESID 21 (T): CA 68.803 68.803 65.558 3.245 RESID 21 (T): CB 70.168 70.168 68.604 1.564 RESID 21 (T): H 10.495 10.495 8.909 1.586 RESID 22 (L): N 119.484 119.484 119.050 0.434 RESID 22 (L): HA 3.920 3.920 4.536 -0.616 RESID 22 (L): CA 57.360 57.360 55.797 1.563 RESID 22 (L): CB 40.983 40.983 42.863 -1.880 RESID 22 (L): H 7.908 7.908 8.155 -0.247 RESID 23 (K): N 121.033 121.033 120.533 0.500 RESID 23 (K): HA 3.843 3.843 3.947 -0.104 RESID 23 (K): CA 61.078 61.078 60.157 0.921 RESID 23 (K): CB 32.210 32.210 32.462 -0.252 RESID 23 (K): H 7.968 7.968 8.611 -0.643 RESID 24 (A): N 121.376 121.376 121.832 -0.456 RESID 24 (A): HA 4.118 4.118 4.133 -0.015 RESID 24 (A): CA 54.892 54.892 55.489 -0.597 RESID 24 (A): CB 18.564 18.564 18.283 0.281 RESID 24 (A): H 8.239 8.239 8.273 -0.034 RESID 25 (V): N 118.009 118.009 114.310 3.699 RESID 25 (V): HA 3.244 3.244 3.585 -0.341 RESID 25 (V): CA 67.420 67.420 65.533 1.887 RESID 25 (V): CB 31.904 31.904 31.662 0.242 RESID 25 (V): H 7.972 7.972 7.553 0.419 RESID 26 (S): N 113.107 113.107 115.956 -2.849 RESID 26 (S): HA 3.645 3.645 3.880 -0.235 RESID 26 (S): CA 62.157 62.157 61.244 0.913 RESID 26 (S): CB 63.206 63.206 63.340 -0.133 RESID 26 (S): H 8.092 8.092 8.046 0.046 RESID 27 (A): N 122.069 122.069 122.149 -0.080 RESID 27 (A): HA 4.178 4.178 4.199 -0.021 RESID 27 (A): CA 54.504 54.504 54.334 0.170 RESID 27 (A): CB 18.676 18.676 18.343 0.333 RESID 27 (A): H 8.224 8.224 7.634 0.590 RESID 28 (S): N 111.990 111.990 113.959 -1.969 RESID 28 (S): HA 4.298 4.298 4.262 0.036 RESID 28 (S): CA 60.051 60.051 59.118 0.933 RESID 28 (S): CB 64.376 64.376 63.341 1.035 RESID 28 (S): H 7.441 7.441 7.869 -0.428 RESID 29 (K): N 116.653 116.653 119.431 -2.778 RESID 29 (K): HA 4.010 4.010 4.123 -0.113 RESID 29 (K): CA 56.859 56.859 56.710 0.149 RESID 29 (K): CB 30.957 30.957 31.073 -0.116 RESID 29 (K): H 7.725 7.725 7.445 0.280 RESID 30 (P): HA 4.501 4.501 4.406 0.095 RESID 30 (P): CA 62.709 62.709 63.874 -1.165 RESID 30 (P): CB 30.906 30.906 32.215 -1.309 RESID 31 (S): N 115.595 115.595 111.009 4.586 RESID 31 (S): HA 4.286 4.286 4.502 -0.216 RESID 31 (S): CA 57.739 57.739 57.440 0.299 RESID 31 (S): CB 64.515 64.515 64.491 0.024 RESID 31 (S): H 8.349 8.349 7.773 0.576 RESID 32 (A): N 124.266 124.266 126.223 -1.957 RESID 32 (A): HA 4.351 4.351 4.075 0.276 RESID 32 (A): CA 55.772 55.772 54.376 1.396 RESID 32 (A): CB 18.954 18.954 18.744 0.210 RESID 32 (A): H 9.039 9.039 8.872 0.167 RESID 33 (N): N 111.722 111.722 117.191 -5.469 RESID 33 (N): HA 4.274 4.274 4.456 -0.182 RESID 33 (N): CA 56.402 56.402 55.972 0.430 RESID 33 (N): CB 37.780 37.780 37.852 -0.072 RESID 33 (N): H 8.301 8.301 8.570 -0.269 RESID 34 (V): N 123.804 123.804 116.289 7.515 RESID 34 (V): HA 3.166 3.166 3.722 -0.556 RESID 34 (V): CA 66.634 66.634 64.483 2.151 RESID 34 (V): CB 31.347 31.347 31.177 0.170 RESID 34 (V): H 7.376 7.376 7.224 0.152 RESID 35 (A): N 122.314 122.314 123.206 -0.892 RESID 35 (A): HA 3.591 3.591 3.842 -0.251 RESID 35 (A): CA 56.255 56.255 55.416 0.839 RESID 35 (A): CB 18.063 18.063 18.312 -0.249 RESID 35 (A): H 8.558 8.558 8.424 0.134 RESID 36 (V): N 115.595 115.595 117.810 -2.215 RESID 36 (V): HA 3.316 3.316 3.675 -0.359 RESID 36 (V): CA 67.756 67.756 66.582 1.174 RESID 36 (V): CB 32.099 32.099 31.274 0.824 RESID 36 (V): H 8.507 8.507 7.513 0.994 RESID 37 (A): N 126.247 126.247 123.247 3.000 RESID 37 (A): HA 4.040 4.040 4.215 -0.175 RESID 37 (A): CA 56.048 56.048 54.885 1.163 RESID 37 (A): CB 18.091 18.091 18.605 -0.514 RESID 37 (A): H 7.801 7.801 7.285 0.516 RESID 38 (I): N 118.344 118.344 119.320 -0.976 RESID 38 (I): HA 3.561 3.561 3.802 -0.241 RESID 38 (I): CA 66.263 66.263 65.666 0.597 RESID 38 (I): CB 39.395 39.395 38.152 1.243 RESID 38 (I): H 8.305 8.305 8.065 0.240 RESID 39 (V): N 117.264 117.264 120.467 -3.203 RESID 39 (V): HA 3.573 3.573 3.673 -0.100 RESID 39 (V): CA 67.074 67.074 66.439 0.635 RESID 39 (V): CB 32.127 32.127 31.969 0.158 RESID 39 (V): H 8.331 8.331 8.264 0.067 RESID 40 (T): N 112.303 112.303 115.198 -2.895 RESID 40 (T): HA 3.831 3.831 3.947 -0.116 RESID 40 (T): CA 67.152 67.152 66.915 0.237 RESID 40 (T): CB 68.776 68.776 68.317 0.459 RESID 40 (T): H 9.029 9.029 8.377 0.652 RESID 41 (S): N 117.085 117.085 118.682 -1.597 RESID 41 (S): HA 4.274 4.274 4.119 0.155 RESID 41 (S): CA 62.182 62.182 62.924 -0.742 RESID 41 (S): CB 63.067 63.067 62.781 0.286 RESID 41 (S): H 7.599 7.599 7.813 -0.214 RESID 42 (G): N 107.258 107.258 109.449 -2.191 RESID 42 (G): CA 47.917 47.917 46.726 1.191 RESID 42 (G): H 7.599 7.599 7.609 -0.010 RESID 43 (L): N 122.262 122.262 122.876 -0.614 RESID 43 (L): HA 3.914 3.914 3.888 0.026 RESID 43 (L): CA 57.782 57.782 57.943 -0.161 RESID 43 (L): CB 42.876 42.876 41.748 1.128 RESID 43 (L): H 8.595 8.595 8.320 0.275 RESID 44 (K): N 118.851 118.851 119.061 -0.210 RESID 44 (K): HA 3.855 3.855 4.051 -0.196 RESID 44 (K): CA 60.604 60.604 59.664 0.940 RESID 44 (K): CB 32.322 32.322 32.198 0.124 RESID 44 (K): H 8.589 8.589 8.373 0.216 RESID 45 (K): N 118.322 118.322 120.090 -1.768 RESID 45 (K): HA 4.160 4.160 4.055 0.105 RESID 45 (K): CA 58.326 58.326 58.867 -0.541 RESID 45 (K): CB 32.492 32.492 32.218 0.274 RESID 45 (K): H 7.189 7.189 7.722 -0.533 RESID 46 (A): N 121.301 121.301 122.304 -1.003 RESID 46 (A): HA 3.831 3.831 4.087 -0.256 RESID 46 (A): CA 55.539 55.539 55.092 0.447 RESID 46 (A): CB 20.152 20.152 18.503 1.649 RESID 46 (A): H 8.060 8.060 8.214 -0.154 RESID 47 (L): N 116.206 116.206 117.333 -1.127 RESID 47 (L): HA 3.902 3.902 4.000 -0.098 RESID 47 (L): CA 57.929 57.929 57.511 0.418 RESID 47 (L): CB 40.426 40.426 41.666 -1.240 RESID 47 (L): H 9.045 9.045 8.324 0.721 RESID 48 (G): N 106.001 106.001 106.313 -0.312 RESID 48 (G): CA 46.859 46.859 46.863 -0.004 RESID 48 (G): H 7.739 7.739 8.342 -0.603 RESID 49 (A): N 125.570 125.570 122.416 3.154 RESID 49 (A): HA 4.178 4.178 4.397 -0.219 RESID 49 (A): CA 54.573 54.573 53.497 1.076 RESID 49 (A): CB 18.369 18.369 18.703 -0.334 RESID 49 (A): H 7.763 7.763 7.859 -0.096 RESID 50 (L): N 116.176 116.176 117.386 -1.210 RESID 50 (L): HA 4.178 4.178 4.357 -0.179 RESID 50 (L): CA 54.961 54.961 54.140 0.821 RESID 50 (L): CB 44.213 44.213 42.416 1.796 RESID 50 (L): H 7.519 7.519 7.341 0.178 RESID 51 (R): N 115.327 115.327 115.361 -0.034 RESID 51 (R): HA 3.920 3.920 3.970 -0.050 RESID 51 (R): CA 56.894 56.894 56.943 -0.049 RESID 51 (R): CB 27.559 27.559 26.883 0.676 RESID 51 (R): H 7.782 7.782 7.369 0.413 RESID 52 (I): N 118.612 118.612 118.405 0.207 RESID 52 (I): HA 4.052 4.052 3.888 0.164 RESID 52 (I): CA 59.465 59.465 62.962 -3.497 RESID 52 (I): CB 36.778 36.778 38.184 -1.406 RESID 52 (I): H 7.381 7.381 8.123 -0.742 RESID 53 (N): N 124.728 124.728 113.318 11.410 RESID 53 (N): HA 4.435 4.435 4.699 -0.264 RESID 53 (N): CA 54.219 54.219 53.265 0.954 RESID 53 (N): CB 39.897 39.897 39.792 0.105 RESID 53 (N): H 8.503 8.503 7.687 0.816 RESID 54 (A): HA 4.064 4.064 4.112 -0.048 RESID 54 (A): CA 55.772 55.772 54.709 1.063 RESID 54 (A): CB 18.926 18.926 19.082 -0.156 RESID 55 (G): N 108.675 108.675 107.447 1.228 RESID 55 (G): CA 47.165 47.165 47.137 0.028 RESID 55 (G): H 8.479 8.479 8.753 -0.274 RESID 56 (V): N 124.251 124.251 120.726 3.525 RESID 56 (V): HA 3.687 3.687 3.906 -0.219 RESID 56 (V): CA 66.160 66.160 63.805 2.355 RESID 56 (V): CB 31.598 31.598 31.608 -0.010 RESID 56 (V): H 8.035 8.035 7.505 0.530 RESID 57 (S): N 115.290 115.290 115.370 -0.080 RESID 57 (S): HA 3.992 3.992 4.143 -0.151 RESID 57 (S): CA 62.881 62.881 61.548 1.333 RESID 57 (S): CB 62.733 62.733 62.495 0.238 RESID 57 (S): H 8.551 8.551 8.526 0.025 RESID 58 (S): N 117.711 117.711 117.724 -0.013 RESID 58 (S): HA 4.238 4.238 4.225 0.013 RESID 58 (S): CA 61.656 61.656 61.444 0.212 RESID 58 (S): CB 62.800 62.800 62.851 -0.051 RESID 58 (S): H 8.176 8.176 7.754 0.422 RESID 59 (Q): N 122.746 122.746 121.471 1.275 RESID 59 (Q): HA 4.046 4.046 4.131 -0.085 RESID 59 (Q): CA 59.249 59.249 58.220 1.029 RESID 59 (Q): CB 28.980 28.980 28.407 0.573 RESID 59 (Q): H 7.737 7.737 7.591 0.146 RESID 60 (L): N 121.748 121.748 121.920 -0.172 RESID 60 (L): HA 3.980 3.980 4.131 -0.151 RESID 60 (L): CA 60.483 60.483 58.210 2.273 RESID 60 (L): CB 43.378 43.378 42.232 1.146 RESID 60 (L): H 8.804 8.804 8.310 0.494 RESID 61 (T): N 114.366 114.366 115.389 -1.023 RESID 61 (T): HA 3.675 3.675 4.003 -0.328 RESID 61 (T): CA 67.713 67.713 67.000 0.713 RESID 61 (T): CB 67.968 67.968 68.630 -0.662 RESID 61 (T): H 8.654 8.654 7.724 0.930 RESID 62 (S): N 119.141 119.141 119.066 0.075 RESID 62 (S): HA 4.232 4.232 4.267 -0.035 RESID 62 (S): CA 62.217 62.217 62.137 0.080 RESID 62 (S): CB 62.900 62.900 62.973 -0.073 RESID 62 (S): H 8.161 8.161 7.635 0.526 RESID 63 (A): N 124.393 124.393 124.568 -0.175 RESID 63 (A): HA 4.178 4.178 3.967 0.211 RESID 63 (A): CA 55.418 55.418 55.006 0.412 RESID 63 (A): CB 19.066 19.066 18.302 0.764 RESID 63 (A): H 7.921 7.921 7.949 -0.028 RESID 64 (V): N 118.888 118.888 119.035 -0.147 RESID 64 (V): HA 3.765 3.765 3.723 0.042 RESID 64 (V): CA 66.419 66.419 65.864 0.555 RESID 64 (V): CB 31.966 31.966 30.986 0.980 RESID 64 (V): H 8.548 8.548 8.310 0.238 RESID 65 (S): N 115.469 115.469 114.620 0.849 RESID 65 (S): HA 3.920 3.920 4.102 -0.182 RESID 65 (S): CA 63.235 63.235 62.080 1.155 RESID 65 (S): CB 63.291 63.291 62.808 0.483 RESID 65 (S): H 8.360 8.360 8.201 0.159 RESID 66 (Q): N 118.918 118.918 122.887 -3.969 RESID 66 (Q): HA 3.938 3.938 4.098 -0.160 RESID 66 (Q): CA 58.844 58.844 58.592 0.252 RESID 66 (Q): CB 28.810 28.810 28.485 0.325 RESID 66 (Q): H 7.676 7.676 7.472 0.204 RESID 67 (A): N 120.720 120.720 120.583 0.137 RESID 67 (A): HA 4.154 4.154 4.109 0.045 RESID 67 (A): CA 55.323 55.323 54.900 0.423 RESID 67 (A): CB 19.483 19.483 18.802 0.681 RESID 67 (A): H 7.390 7.390 7.925 -0.535 RESID 68 (V): N 119.335 119.335 116.932 2.403 RESID 68 (V): HA 3.447 3.447 3.711 -0.264 RESID 68 (V): CA 66.591 66.591 65.253 1.338 RESID 68 (V): CB 31.514 31.514 31.297 0.217 RESID 68 (V): H 9.069 9.069 7.930 1.139 RESID 69 (A): N 122.568 122.568 119.258 3.310 RESID 69 (A): HA 3.962 3.962 4.304 -0.342 RESID 69 (A): CA 54.512 54.512 53.507 1.005 RESID 69 (A): CB 18.035 18.035 18.513 -0.478 RESID 69 (A): H 8.370 8.370 7.759 0.611 RESID 70 (N): N 113.242 113.242 116.570 -3.328 RESID 70 (N): HA 4.651 4.651 4.753 -0.102 RESID 70 (N): CA 52.994 52.994 54.127 -1.133 RESID 70 (N): CB 39.897 39.897 39.853 0.044 RESID 70 (N): H 6.987 6.987 7.589 -0.602 RESID 71 (V): N 122.456 122.456 118.680 3.776 RESID 71 (V): HA 3.591 3.591 3.803 -0.212 RESID 71 (V): CA 63.037 63.037 62.990 0.047 RESID 71 (V): CB 31.598 31.598 32.045 -0.447 RESID 71 (V): H 7.284 7.284 7.424 -0.140 RESID 72 (R): N 108.757 108.757 116.161 -7.404 RESID 72 (R): HA 4.387 4.387 4.060 0.327 RESID 72 (R): CA 54.487 54.487 56.152 -1.665 RESID 72 (R): CB 29.840 29.840 27.650 2.190 RESID 72 (R): H 8.700 8.700 7.680 1.020 RESID 73 (P): HA 4.399 4.399 4.622 -0.223 RESID 73 (P): CA 64.339 64.339 63.352 0.987 RESID 73 (P): CB 32.043 32.043 32.075 -0.032 RESID 74 (G): N 111.647 111.647 108.721 2.926 RESID 74 (G): CA 45.188 45.188 45.086 0.102 RESID 74 (G): H 9.447 9.447 8.901 0.546 RESID 75 (S): N 116.057 116.057 115.955 0.102 RESID 75 (S): HA 4.477 4.477 4.710 -0.233 RESID 75 (S): CA 60.509 60.509 56.489 4.020 RESID 75 (S): CB 64.710 64.710 65.535 -0.825 RESID 75 (S): H 7.600 7.600 8.024 -0.424 RESID 76 (S): N 118.456 118.456 119.085 -0.629 RESID 76 (S): HA 4.693 4.693 4.507 0.186 RESID 76 (S): CA 57.247 57.247 57.612 -0.365 RESID 76 (S): CB 63.011 63.011 63.646 -0.635 RESID 76 (S): H 8.726 8.726 8.880 -0.154 RESID 77 (P): HA 4.262 4.262 4.427 -0.165 RESID 77 (P): CA 66.565 66.565 64.590 1.975 RESID 77 (P): CB 32.350 32.350 31.922 0.428 RESID 78 (A): N 117.189 117.189 121.433 -4.244 RESID 78 (A): HA 4.513 4.513 4.284 0.229 RESID 78 (A): CA 54.590 54.590 54.553 0.037 RESID 78 (A): CB 18.982 18.982 18.599 0.383 RESID 78 (A): H 8.085 8.085 8.338 -0.253 RESID 79 (V): N 119.946 119.946 116.215 3.731 RESID 79 (V): HA 3.609 3.609 3.768 -0.159 RESID 79 (V): CA 66.307 66.307 65.429 0.878 RESID 79 (V): CB 31.820 31.820 30.371 1.449 RESID 79 (V): H 7.741 7.741 7.517 0.224 RESID 80 (Y): N 117.577 117.577 120.197 -2.620 RESID 80 (Y): HA 3.867 3.867 4.045 -0.178 RESID 80 (Y): CA 63.675 63.675 62.438 1.237 RESID 80 (Y): CB 39.924 39.924 37.865 2.059 RESID 80 (Y): H 7.207 7.207 7.503 -0.296 RESID 81 (A): N 118.761 118.761 119.241 -0.480 RESID 81 (A): HA 3.711 3.711 3.955 -0.244 RESID 81 (A): CA 55.781 55.781 54.838 0.943 RESID 81 (A): CB 20.792 20.792 18.444 2.348 RESID 81 (A): H 8.962 8.962 8.037 0.925 RESID 82 (K): N 117.778 117.778 119.843 -2.065 RESID 82 (K): HA 3.807 3.807 4.103 -0.296 RESID 82 (K): CA 60.155 60.155 58.207 1.948 RESID 82 (K): CB 32.322 32.322 32.097 0.224 RESID 82 (K): H 7.727 7.727 7.641 0.086 RESID 83 (A): N 120.810 120.810 119.992 0.818 RESID 83 (A): HA 4.022 4.022 4.282 -0.260 RESID 83 (A): CA 54.366 54.366 54.493 -0.127 RESID 83 (A): CB 18.453 18.453 18.252 0.201 RESID 83 (A): H 7.182 7.182 8.115 -0.933 RESID 84 (I): N 109.964 109.964 115.922 -5.958 RESID 84 (I): HA 3.861 3.861 4.011 -0.150 RESID 84 (I): CA 63.373 63.373 62.946 0.427 RESID 84 (I): CB 40.342 40.342 38.815 1.527 RESID 84 (I): H 7.109 7.109 7.150 -0.041 RESID 85 (A): N 120.162 120.162 123.000 -2.838 RESID 85 (A): HA 3.777 3.777 4.363 -0.586 RESID 85 (A): CA 55.789 55.789 54.628 1.161 RESID 85 (A): CB 20.931 20.931 18.223 2.708 RESID 85 (A): H 8.770 8.770 7.768 1.002 RESID 86 (A): N 116.824 116.824 123.111 -6.287 RESID 86 (A): HA 4.310 4.310 4.128 0.182 RESID 86 (A): CA 56.756 56.756 56.697 0.059 RESID 86 (A): CB 15.417 15.417 16.410 -0.993 RESID 86 (A): H 8.513 8.513 8.506 0.007 RESID 87 (P): HA 4.405 4.405 4.359 0.046 RESID 87 (P): CA 65.185 65.185 65.336 -0.151 RESID 87 (P): CB 30.734 30.734 31.156 -0.422 RESID 88 (S): N 108.653 108.653 115.604 -6.951 RESID 88 (S): HA 3.861 3.861 4.400 -0.539 RESID 88 (S): CA 62.735 62.735 62.225 0.510 RESID 88 (S): CB 63.039 63.039 63.307 -0.268 RESID 88 (S): H 6.474 6.474 7.790 -1.316 RESID 89 (V): N 120.951 120.951 120.365 0.586 RESID 89 (V): HA 3.226 3.226 3.728 -0.502 RESID 89 (V): CA 67.644 67.644 66.005 1.639 RESID 89 (V): CB 30.929 30.929 31.117 -0.188 RESID 89 (V): H 8.220 8.220 8.456 -0.236 RESID 90 (Q): N 117.435 117.435 119.442 -2.007 RESID 90 (Q): HA 3.873 3.873 4.024 -0.151 RESID 90 (Q): CA 59.818 59.818 59.052 0.766 RESID 90 (Q): CB 28.256 28.256 28.378 -0.122 RESID 90 (Q): H 7.922 7.922 8.098 -0.176 RESID 91 (I): N 117.875 117.875 120.543 -2.668 RESID 91 (I): HA 4.052 4.052 3.847 0.205 RESID 91 (I): CA 63.201 63.201 64.229 -1.028 RESID 91 (I): CB 37.613 37.613 38.284 -0.671 RESID 91 (I): H 7.532 7.532 7.391 0.141 RESID 92 (L): N 123.357 123.357 120.275 3.082 RESID 92 (L): HA 3.807 3.807 3.991 -0.184 RESID 92 (L): CA 59.171 59.171 58.218 0.953 RESID 92 (L): CB 41.205 41.205 41.872 -0.667 RESID 92 (L): H 8.481 8.481 8.233 0.248 RESID 93 (V): N 118.180 118.180 118.449 -0.269 RESID 93 (V): HA 3.873 3.873 3.808 0.065 RESID 93 (V): CA 66.496 66.496 64.544 1.952 RESID 93 (V): CB 31.765 31.765 31.651 0.113 RESID 93 (V): H 8.777 8.777 8.383 0.394 RESID 94 (S): N 118.471 118.471 115.168 3.303 RESID 94 (S): HA 4.226 4.226 4.346 -0.120 RESID 94 (S): CA 62.390 62.390 60.850 1.540 RESID 94 (S): CB 62.733 62.733 63.324 -0.591 RESID 94 (S): H 8.660 8.660 7.655 1.005 RESID 95 (S): N 112.698 112.698 114.126 -1.428 RESID 95 (S): HA 4.441 4.441 4.652 -0.211 RESID 95 (S): CA 59.301 59.301 57.919 1.383 RESID 95 (S): CB 65.935 65.935 63.505 2.430 RESID 95 (S): H 8.048 8.048 7.612 0.435 RESID 96 (G): N 110.277 110.277 109.769 0.508 RESID 96 (G): CA 45.968 45.968 45.738 0.230 RESID 96 (G): H 7.955 7.955 7.359 0.596 RESID 97 (S): N 115.595 115.595 115.878 -0.283 RESID 97 (S): HA 4.292 4.292 4.257 0.035 RESID 97 (S): CA 61.535 61.535 60.531 1.004 RESID 97 (S): CB 64.042 64.042 63.651 0.391 RESID 97 (S): H 8.216 8.216 8.112 0.104 RESID 98 (V): N 116.579 116.579 116.021 0.558 RESID 98 (V): HA 4.884 4.884 4.385 0.499 RESID 98 (V): CA 59.111 59.111 60.161 -1.050 RESID 98 (V): CB 35.051 35.051 33.003 2.048 RESID 98 (V): H 7.288 7.288 7.510 -0.222 RESID 99 (N): N 123.722 123.722 123.894 -0.172 RESID 99 (N): HA 4.627 4.627 4.875 -0.248 RESID 99 (N): CA 51.838 51.838 51.987 -0.149 RESID 99 (N): CB 40.676 40.676 40.680 -0.004 RESID 99 (N): H 9.179 9.179 8.520 0.659 RESID 100 (N): N 115.148 115.148 118.299 -3.151 RESID 100 (N): HA 4.292 4.292 4.754 -0.462 RESID 100 (N): CA 56.894 56.894 53.773 3.120 RESID 100 (N): CB 38.281 38.281 37.105 1.175 RESID 100 (N): H 8.667 8.667 8.670 -0.003 RESID 101 (N): N 115.201 115.201 117.955 -2.754 RESID 101 (N): HA 4.711 4.711 4.657 0.054 RESID 101 (N): CA 55.306 55.306 54.855 0.452 RESID 101 (N): CB 39.256 39.256 39.807 -0.551 RESID 101 (N): H 8.471 8.471 8.285 0.186 RESID 102 (N): N 116.780 116.780 118.137 -1.357 RESID 102 (N): HA 5.124 5.124 4.909 0.215 RESID 102 (N): CA 51.950 51.950 53.296 -1.346 RESID 102 (N): CB 39.089 39.089 40.331 -1.242 RESID 102 (N): H 7.854 7.854 8.079 -0.225 RESID 103 (A): N 121.808 121.808 124.218 -2.410 RESID 103 (A): HA 3.747 3.747 3.916 -0.169 RESID 103 (A): CA 57.058 57.058 55.948 1.110 RESID 103 (A): CB 19.511 19.511 18.504 1.007 RESID 103 (A): H 7.447 7.447 7.718 -0.271 RESID 104 (K): N 114.873 114.873 117.321 -2.448 RESID 104 (K): HA 3.992 3.992 4.226 -0.234 RESID 104 (K): CA 60.284 60.284 59.092 1.192 RESID 104 (K): CB 32.322 32.322 31.511 0.811 RESID 104 (K): H 8.344 8.344 8.517 -0.173 RESID 105 (Q): N 120.720 120.720 119.669 1.051 RESID 105 (Q): HA 4.094 4.094 4.140 -0.046 RESID 105 (Q): CA 59.137 59.137 59.676 -0.539 RESID 105 (Q): CB 28.339 28.339 28.661 -0.322 RESID 105 (Q): H 7.892 7.892 7.397 0.494 RESID 106 (V): N 120.556 120.556 120.507 0.049 RESID 106 (V): HA 3.567 3.567 3.692 -0.125 RESID 106 (V): CA 66.496 66.496 65.177 1.319 RESID 106 (V): CB 31.848 31.848 31.390 0.458 RESID 106 (V): H 8.693 8.693 8.752 -0.059 RESID 107 (A): N 119.655 119.655 121.567 -1.912 RESID 107 (A): HA 3.813 3.813 4.025 -0.212 RESID 107 (A): CA 55.884 55.884 55.504 0.380 RESID 107 (A): CB 18.174 18.174 18.232 -0.058 RESID 107 (A): H 8.750 8.750 8.199 0.551 RESID 108 (S): N 115.469 115.469 114.498 0.971 RESID 108 (S): HA 4.304 4.304 4.264 0.040 RESID 108 (S): CA 61.950 61.950 61.909 0.041 RESID 108 (S): CB 63.290 63.290 63.180 0.110 RESID 108 (S): H 8.162 8.162 7.839 0.323 RESID 109 (T): N 119.201 119.201 120.253 -1.052 RESID 109 (T): HA 4.052 4.052 4.355 -0.303 RESID 109 (T): CA 67.195 67.195 66.071 1.124 RESID 109 (T): CB 68.832 68.832 68.889 -0.057 RESID 109 (T): H 8.218 8.218 8.103 0.115 RESID 110 (L): N 122.329 122.329 123.751 -1.422 RESID 110 (L): HA 3.920 3.920 3.939 -0.019 RESID 110 (L): CA 59.025 59.025 59.198 -0.173 RESID 110 (L): CB 43.211 43.211 41.913 1.298 RESID 110 (L): H 9.083 9.083 8.469 0.614 RESID 111 (S): N 113.018 113.018 113.937 -0.919 RESID 111 (S): HA 3.747 3.747 4.076 -0.329 RESID 111 (S): CA 63.848 63.848 62.490 1.358 RESID 111 (S): CB 63.958 63.958 62.625 1.333 RESID 111 (S): H 8.052 8.052 7.850 0.202 RESID 112 (E): N 122.329 122.329 123.368 -1.039 RESID 112 (E): HA 3.741 3.741 3.899 -0.158 RESID 112 (E): CA 60.431 60.431 59.721 0.710 RESID 112 (E): CB 29.199 29.199 29.546 -0.347 RESID 112 (E): H 8.358 8.358 7.932 0.426 RESID 113 (N): N 113.629 113.629 118.453 -4.824 RESID 113 (N): HA 4.375 4.375 4.508 -0.133 RESID 113 (N): CA 57.523 57.523 56.626 0.897 RESID 113 (N): CB 40.788 40.788 38.927 1.861 RESID 113 (N): H 7.265 7.265 8.338 -1.073 RESID 114 (L): N 118.054 118.054 122.775 -4.721 RESID 114 (L): HA 3.944 3.944 4.085 -0.141 RESID 114 (L): CA 58.619 58.619 58.466 0.153 RESID 114 (L): CB 43.489 43.489 42.139 1.350 RESID 114 (L): H 8.417 8.417 8.664 -0.247 RESID 115 (V): N 115.990 115.990 118.721 -2.731 RESID 115 (V): HA 3.561 3.561 3.595 -0.034 RESID 115 (V): CA 67.730 67.730 66.958 0.772 RESID 115 (V): CB 31.820 31.820 31.234 0.586 RESID 115 (V): H 8.051 8.051 8.485 -0.434 RESID 116 (R): N 116.541 116.541 120.527 -3.986 RESID 116 (R): HA 3.771 3.771 3.916 -0.145 RESID 116 (R): CA 60.552 60.552 59.890 0.662 RESID 116 (R): CB 30.790 30.790 30.076 0.714 RESID 116 (R): H 7.799 7.799 7.939 -0.140 RESID 117 (E): N 116.013 116.013 119.306 -3.293 RESID 117 (E): HA 4.627 4.627 4.178 0.449 RESID 117 (E): CA 57.593 57.593 58.856 -1.263 RESID 117 (E): CB 28.952 28.952 29.236 -0.284 RESID 117 (E): H 8.089 8.089 8.064 0.025 RESID 118 (M): N 120.497 120.497 120.153 0.344 RESID 118 (M): HA 4.046 4.046 4.296 -0.250 RESID 118 (M): CA 60.845 60.845 59.627 1.218 RESID 118 (M): CB 34.132 34.132 32.625 1.507 RESID 118 (M): H 8.751 8.751 8.669 0.082 RESID 119 (A): N 119.171 119.171 120.634 -1.463 RESID 119 (A): HA 3.819 3.819 4.020 -0.201 RESID 119 (A): CA 55.979 55.979 55.331 0.648 RESID 119 (A): CB 18.954 18.954 18.303 0.651 RESID 119 (A): H 7.903 7.903 8.673 -0.770 RESID 120 (N): N 115.223 115.223 116.413 -1.190 RESID 120 (N): HA 4.465 4.465 4.521 -0.056 RESID 120 (N): CA 56.480 56.480 55.911 0.569 RESID 120 (N): CB 38.922 38.922 38.406 0.516 RESID 120 (N): H 7.687 7.687 7.929 -0.242 RESID 121 (T): N 117.264 117.264 116.372 0.892 RESID 121 (T): HA 3.956 3.956 4.217 -0.261 RESID 121 (T): CA 67.074 67.074 66.118 0.956 RESID 121 (T): CB 68.247 68.247 68.946 -0.699 RESID 121 (T): H 8.726 8.726 8.068 0.658 RESID 122 (A): N 123.581 123.581 125.299 -1.718 RESID 122 (A): HA 3.956 3.956 4.315 -0.359 RESID 122 (A): CA 55.824 55.824 55.065 0.759 RESID 122 (A): CB 16.782 16.782 18.322 -1.540 RESID 122 (A): H 8.955 8.955 8.736 0.219 RESID 123 (R): N 116.698 116.698 117.811 -1.113 RESID 123 (R): HA 4.190 4.190 4.135 0.055 RESID 123 (R): CA 59.732 59.732 58.983 0.749 RESID 123 (R): CB 30.233 30.233 29.745 0.487 RESID 123 (R): H 7.439 7.439 8.130 -0.691 RESID 124 (R): N 119.231 119.231 118.637 0.594 RESID 124 (R): HA 4.082 4.082 4.117 -0.035 RESID 124 (R): CA 58.240 58.240 57.820 0.420 RESID 124 (R): CB 29.314 29.314 29.930 -0.616 RESID 124 (R): H 7.669 7.669 7.679 -0.010 RESID 125 (Y): N 118.650 118.650 117.520 1.130 RESID 125 (Y): HA 4.567 4.567 4.629 -0.062 RESID 125 (Y): CA 57.748 57.748 57.202 0.546 RESID 125 (Y): CB 38.059 38.059 37.622 0.437 RESID 125 (Y): H 7.606 7.606 7.718 -0.112 RESID 126 (R): N 110.322 110.322 117.314 -6.992 RESID 126 (R): HA 3.789 3.789 4.089 -0.300 RESID 126 (R): CA 57.860 57.860 56.843 1.017 RESID 126 (R): CB 27.866 27.866 27.855 0.011 RESID 126 (R): H 7.657 7.657 7.712 -0.055 RESID 127 (V): N 120.877 120.877 116.209 4.668 RESID 127 (V): HA 4.004 4.004 4.154 -0.150 RESID 127 (V): CA 62.105 62.105 62.035 0.070 RESID 127 (V): CB 31.681 31.681 31.965 -0.284 RESID 127 (V): H 7.601 7.601 7.833 -0.232 RESID 128 (N): N 125.726 125.726 118.388 7.338 RESID 128 (N): HA 4.663 4.663 4.368 0.295 RESID 128 (N): CA 52.787 52.787 54.009 -1.222 RESID 128 (N): CB 39.476 39.476 38.284 1.192 RESID 128 (N): H 8.604 8.604 7.793 0.811 RESID 129 (V): N 126.963 126.963 122.163 4.800 RESID 129 (V): HA 4.286 4.286 4.394 -0.108 RESID 129 (V): CA 59.637 59.637 59.150 0.487 RESID 129 (V): CB 33.101 33.101 32.249 0.852 RESID 129 (V): H 8.223 8.223 8.204 0.019 RESID 130 (P): HA 4.435 4.435 4.580 -0.145 RESID 130 (P): CA 63.045 63.045 62.131 0.914 RESID 130 (P): CB 32.795 32.795 33.101 -0.306 RESID 131 (E): N 125.786 125.786 123.219 2.567 RESID 131 (E): HA 3.944 3.944 3.909 0.035 RESID 131 (E): CA 60.431 60.431 60.288 0.143 RESID 131 (E): CB 29.147 29.147 29.287 -0.140 RESID 131 (E): H 9.135 9.135 8.947 0.188 RESID 132 (A): N 119.640 119.640 120.265 -0.625 RESID 132 (A): HA 4.183 4.183 4.149 0.034 RESID 132 (A): CA 55.341 55.341 54.589 0.752 RESID 132 (A): CB 18.314 18.314 18.215 0.099 RESID 132 (A): H 9.105 9.105 8.272 0.833 RESID 133 (S): N 114.523 114.523 113.002 1.521 RESID 133 (S): HA 4.328 4.328 4.327 0.001 RESID 133 (S): CA 61.673 61.673 60.236 1.437 RESID 133 (S): CB 62.621 62.621 64.029 -1.408 RESID 133 (S): H 7.417 7.417 7.884 -0.467 RESID 134 (V): N 124.609 124.609 122.227 2.382 RESID 134 (V): HA 3.495 3.495 3.687 -0.192 RESID 134 (V): CA 66.867 66.867 65.986 0.881 RESID 134 (V): CB 31.514 31.514 31.191 0.323 RESID 134 (V): H 7.731 7.731 7.852 -0.121 RESID 135 (Q): N 118.590 118.590 119.355 -0.765 RESID 135 (Q): HA 3.932 3.932 4.000 -0.068 RESID 135 (Q): CA 59.154 59.154 59.066 0.088 RESID 135 (Q): CB 27.810 27.810 27.167 0.643 RESID 135 (Q): H 8.247 8.247 8.572 -0.325 RESID 136 (A): N 121.867 121.867 121.789 0.078 RESID 136 (A): HA 4.184 4.184 4.069 0.115 RESID 136 (A): CA 55.229 55.229 55.019 0.210 RESID 136 (A): CB 17.924 17.924 17.742 0.182 RESID 136 (A): H 7.617 7.617 7.601 0.016 RESID 137 (D): N 121.450 121.450 118.906 2.544 RESID 137 (D): HA 4.423 4.423 4.428 -0.005 RESID 137 (D): CA 57.480 57.480 57.272 0.208 RESID 137 (D): CB 41.735 41.735 40.234 1.501 RESID 137 (D): H 8.097 8.097 7.434 0.663 RESID 138 (V): N 121.018 121.018 119.674 1.344 RESID 138 (V): HA 3.543 3.543 3.696 -0.153 RESID 138 (V): CA 67.644 67.644 66.393 1.251 RESID 138 (V): CB 31.625 31.625 31.277 0.348 RESID 138 (V): H 8.630 8.630 8.216 0.414 RESID 139 (S): N 117.279 117.279 116.330 0.949 RESID 139 (S): HA 4.087 4.087 4.359 -0.272 RESID 139 (S): CA 62.191 62.191 62.171 0.020 RESID 139 (S): CB 62.996 62.996 63.265 -0.269 RESID 139 (S): H 8.146 8.146 8.036 0.110 RESID 140 (L): N 123.402 123.402 122.651 0.751 RESID 140 (L): HA 4.184 4.184 4.199 -0.015 RESID 140 (L): CA 59.025 59.025 58.140 0.885 RESID 140 (L): CB 42.459 42.459 42.060 0.399 RESID 140 (L): H 8.283 8.283 7.652 0.631 RESID 141 (V): N 112.944 112.944 115.941 -2.997 RESID 141 (V): HA 3.956 3.956 3.693 0.263 RESID 141 (V): CA 66.169 66.169 66.295 -0.126 RESID 141 (V): CB 30.762 30.762 30.507 0.255 RESID 141 (V): H 8.969 8.969 8.099 0.870 RESID 142 (T): N 114.612 114.612 114.738 -0.126 RESID 142 (T): HA 4.160 4.160 4.219 -0.059 RESID 142 (T): CA 65.668 65.668 66.326 -0.658 RESID 142 (T): CB 68.804 68.804 68.484 0.320 RESID 142 (T): H 8.134 8.134 8.309 -0.175 RESID 143 (S): N 120.124 120.124 118.553 1.571 RESID 143 (S): HA 4.292 4.292 4.223 0.069 RESID 143 (S): CA 62.079 62.079 61.970 0.109 RESID 143 (S): CB 62.928 62.928 62.842 0.086 RESID 143 (S): H 8.014 8.014 8.166 -0.152 RESID 144 (M): N 119.335 119.335 118.833 0.502 RESID 144 (M): HA 4.226 4.226 4.322 -0.096 RESID 144 (M): CA 59.189 59.189 58.536 0.653 RESID 144 (M): CB 33.826 33.826 32.668 1.158 RESID 144 (M): H 8.172 8.172 7.949 0.223 RESID 145 (T): N 107.737 107.737 113.982 -6.245 RESID 145 (T): HA 4.052 4.052 4.117 -0.065 RESID 145 (T): CA 64.659 64.659 65.404 -0.745 RESID 145 (T): CB 69.138 69.138 68.043 1.095 RESID 145 (T): H 7.985 7.985 7.845 0.140 RESID 146 (S): N 113.986 113.986 117.659 -3.673 RESID 146 (S): HA 4.393 4.393 4.209 0.184 RESID 146 (S): CA 60.975 60.975 61.029 -0.054 RESID 146 (S): CB 63.847 63.847 63.075 0.772 RESID 146 (S): H 7.802 7.802 8.184 -0.382 RESID 147 (T): N 109.308 109.308 113.409 -4.101 RESID 147 (T): HA 4.405 4.405 4.484 -0.079 RESID 147 (T): CA 61.259 61.259 60.921 0.338 RESID 147 (T): CB 69.556 69.556 68.829 0.727 RESID 147 (T): H 7.206 7.206 7.511 -0.305 RESID 148 (F): N 122.746 122.746 124.396 -1.650 RESID 148 (F): HA 4.441 4.441 4.760 -0.319 RESID 148 (F): CA 58.913 58.913 56.603 2.310 RESID 148 (F): CB 39.952 39.952 41.158 -1.206 RESID 148 (F): H 7.299 7.299 7.832 -0.533 RESID 149 (V): N 124.892 124.892 128.678 -3.786 RESID 149 (V): HA 3.938 3.938 4.024 -0.086 RESID 149 (V): CA 61.233 61.233 59.481 1.752 RESID 149 (V): CB 34.410 34.410 35.020 -0.610 RESID 149 (V): H 7.759 7.759 8.512 -0.753 RESID 150 (I): N 124.892 124.892 128.007 -3.115 RESID 150 (I): HA 4.015 4.015 3.957 0.058 RESID 150 (I): CA 60.655 60.655 61.494 -0.839 RESID 150 (I): CB 38.755 38.755 37.163 1.592 RESID 150 (I): H 8.120 8.120 8.350 -0.230 RESID 151 (S): N 121.942 121.942 121.758 0.184 RESID 151 (S): HA 4.483 4.483 4.024 0.459 RESID 151 (S): CA 58.136 58.136 59.227 -1.091 RESID 151 (S): CB 64.264 64.264 62.894 1.371 RESID 151 (S): H 8.746 8.746 9.055 -0.309 RESID 152 (S): HA 4.453 4.453 4.051 0.402 RESID 152 (S): CA 58.481 58.481 60.001 -1.520 RESID 152 (S): CB 64.188 64.188 62.231 1.957 RESID 153 (Q): N 122.081 122.081 119.109 2.972 RESID 153 (Q): HA 4.325 4.325 3.868 0.457 RESID 153 (Q): CA 56.104 56.104 58.150 -2.046 RESID 153 (Q): CB 29.322 29.322 28.507 0.815 RESID 153 (Q): H 8.404 8.404 7.687 0.717 RESID 154 (T): HA 4.345 4.345 3.892 0.453 RESID 154 (T): CA 62.036 62.036 63.403 -1.367 RESID 154 (T): CB 69.806 69.806 68.079 1.727 RESID 155 (S): N 118.158 118.158 114.806 3.352 RESID 155 (S): HA 4.465 4.465 4.600 -0.135 RESID 155 (S): CA 58.447 58.447 58.172 0.275 RESID 155 (S): CB 64.069 64.069 63.816 0.253 RESID 155 (S): H 8.275 8.275 8.271 0.004 RESID 156 (V): N 121.614 121.614 120.490 1.124 RESID 156 (V): HA 4.094 4.094 4.236 -0.142 RESID 156 (V): CA 62.553 62.553 61.773 0.780 RESID 156 (V): CB 32.823 32.823 34.285 -1.462 RESID 156 (V): H 8.103 8.103 7.443 0.660 RESID 157 (Q): N 123.938 123.938 125.171 -1.233 RESID 157 (Q): HA 4.310 4.310 4.761 -0.451 RESID 157 (Q): CA 55.867 55.867 55.514 0.353 RESID 157 (Q): CB 29.370 29.370 29.765 -0.395 RESID 157 (Q): H 8.371 8.371 8.524 -0.153 RESID 158 (M): N 122.300 122.300 121.416 0.884 RESID 158 (M): HA 4.470 4.470 5.013 -0.543 RESID 158 (M): CA 55.720 55.720 55.156 0.564 RESID 158 (M): CB 32.959 32.959 35.288 -2.329 RESID 158 (M): H 8.425 8.425 8.598 -0.173 RESID 159 (G): N 110.605 110.605 108.037 2.568 RESID 159 (G): CA 45.689 45.689 45.161 0.528 RESID 159 (G): H 8.396 8.396 9.141 -0.745 N HA C CA CB H RESID 2 (G): 1.377 ----- ----- 0.505 ----- 0.341 RESID 3 (S): -4.786 0.268 ----- 0.261 1.147 0.570 RESID 4 (L): -5.467 -0.206 ----- 1.415 -0.388 -0.160 RESID 5 (G): 21.558 ----- ----- -0.364 ----- 0.492 RESID 6 (D): 1.884 -0.263 ----- 0.760 -0.194 -0.002 RESID 7 (Q): -0.211 0.206 ----- 0.357 0.156 0.155 RESID 8 (L): 1.758 -0.109 ----- -0.680 1.141 0.718 RESID 9 (T): 3.664 -0.446 ----- 2.610 -0.492 0.131 RESID 10 (S): -3.662 0.069 ----- -0.967 -0.176 -0.522 RESID 11 (T): 0.157 -0.029 ----- 0.945 0.193 -0.029 RESID 12 (L): -2.028 -0.044 ----- 0.070 1.044 -0.122 RESID 13 (A): -1.214 -0.182 ----- 0.725 -0.657 0.100 RESID 14 (S): 0.432 -0.029 ----- -0.273 0.107 0.607 RESID 15 (A): -1.735 0.076 ----- 0.247 -0.200 -0.265 RESID 16 (L): -6.144 -0.208 ----- 0.581 0.431 -0.138 RESID 17 (T): 3.582 -0.750 ----- 2.651 -0.117 0.153 RESID 18 (K): -2.201 -0.407 ----- 1.683 1.455 -0.620 RESID 19 (T): -5.458 -0.892 ----- 1.677 -1.802 0.011 RESID 20 (N): 1.056 -0.072 ----- 0.846 1.407 2.660 RESID 21 (T): 4.176 -0.370 ----- 3.245 1.564 1.586 RESID 22 (L): 0.434 -0.616 ----- 1.563 -1.880 -0.247 RESID 23 (K): 0.500 -0.104 ----- 0.921 -0.252 -0.643 RESID 24 (A): -0.456 -0.015 ----- -0.597 0.281 -0.034 RESID 25 (V): 3.699 -0.341 ----- 1.887 0.242 0.419 RESID 26 (S): -2.849 -0.235 ----- 0.913 -0.133 0.046 RESID 27 (A): -0.080 -0.021 ----- 0.170 0.333 0.590 RESID 28 (S): -1.969 0.036 ----- 0.933 1.035 -0.428 RESID 29 (K): -2.778 -0.113 ----- 0.149 -0.116 0.280 RESID 30 (P): ----- 0.095 ----- -1.165 -1.309 ----- RESID 31 (S): 4.586 -0.216 ----- 0.299 0.024 0.576 RESID 32 (A): -1.957 0.276 ----- 1.396 0.210 0.167 RESID 33 (N): -5.469 -0.182 ----- 0.430 -0.072 -0.269 RESID 34 (V): 7.515 -0.556 ----- 2.151 0.170 0.152 RESID 35 (A): -0.892 -0.251 ----- 0.839 -0.249 0.134 RESID 36 (V): -2.215 -0.359 ----- 1.174 0.824 0.994 RESID 37 (A): 3.000 -0.175 ----- 1.163 -0.514 0.516 RESID 38 (I): -0.976 -0.241 ----- 0.597 1.243 0.240 RESID 39 (V): -3.203 -0.100 ----- 0.635 0.158 0.067 RESID 40 (T): -2.895 -0.116 ----- 0.237 0.459 0.652 RESID 41 (S): -1.597 0.155 ----- -0.742 0.286 -0.214 RESID 42 (G): -2.191 ----- ----- 1.191 ----- -0.010 RESID 43 (L): -0.614 0.026 ----- -0.161 1.128 0.275 RESID 44 (K): -0.210 -0.196 ----- 0.940 0.124 0.216 RESID 45 (K): -1.768 0.105 ----- -0.541 0.274 -0.533 RESID 46 (A): -1.003 -0.256 ----- 0.447 1.649 -0.154 RESID 47 (L): -1.127 -0.098 ----- 0.418 -1.240 0.721 RESID 48 (G): -0.312 ----- ----- -0.004 ----- -0.603 RESID 49 (A): 3.154 -0.219 ----- 1.076 -0.334 -0.096 RESID 50 (L): -1.210 -0.179 ----- 0.821 1.796 0.178 RESID 51 (R): -0.034 -0.050 ----- -0.049 0.676 0.413 RESID 52 (I): 0.207 0.164 ----- -3.497 -1.406 -0.742 RESID 53 (N): 11.410 -0.264 ----- 0.954 0.105 0.816 RESID 54 (A): ----- -0.048 ----- 1.063 -0.156 ----- RESID 55 (G): 1.228 ----- ----- 0.028 ----- -0.274 RESID 56 (V): 3.525 -0.219 ----- 2.355 -0.010 0.530 RESID 57 (S): -0.080 -0.151 ----- 1.333 0.238 0.025 RESID 58 (S): -0.013 0.013 ----- 0.212 -0.051 0.422 RESID 59 (Q): 1.275 -0.085 ----- 1.029 0.573 0.146 RESID 60 (L): -0.172 -0.151 ----- 2.273 1.146 0.494 RESID 61 (T): -1.023 -0.328 ----- 0.713 -0.662 0.930 RESID 62 (S): 0.075 -0.035 ----- 0.080 -0.073 0.526 RESID 63 (A): -0.175 0.211 ----- 0.412 0.764 -0.028 RESID 64 (V): -0.147 0.042 ----- 0.555 0.980 0.238 RESID 65 (S): 0.849 -0.182 ----- 1.155 0.483 0.159 RESID 66 (Q): -3.969 -0.160 ----- 0.252 0.325 0.204 RESID 67 (A): 0.137 0.045 ----- 0.423 0.681 -0.535 RESID 68 (V): 2.403 -0.264 ----- 1.338 0.217 1.139 RESID 69 (A): 3.310 -0.342 ----- 1.005 -0.478 0.611 RESID 70 (N): -3.328 -0.102 ----- -1.133 0.044 -0.602 RESID 71 (V): 3.776 -0.212 ----- 0.047 -0.447 -0.140 RESID 72 (R): -7.404 0.327 ----- -1.665 2.190 1.020 RESID 73 (P): ----- -0.223 ----- 0.987 -0.032 ----- RESID 74 (G): 2.926 ----- ----- 0.102 ----- 0.546 RESID 75 (S): 0.102 -0.233 ----- 4.020 -0.825 -0.424 RESID 76 (S): -0.629 0.186 ----- -0.365 -0.635 -0.154 RESID 77 (P): ----- -0.165 ----- 1.975 0.428 ----- RESID 78 (A): -4.244 0.229 ----- 0.037 0.383 -0.253 RESID 79 (V): 3.731 -0.159 ----- 0.878 1.449 0.224 RESID 80 (Y): -2.620 -0.178 ----- 1.237 2.059 -0.296 RESID 81 (A): -0.480 -0.244 ----- 0.943 2.348 0.925 RESID 82 (K): -2.065 -0.296 ----- 1.948 0.224 0.086 RESID 83 (A): 0.818 -0.260 ----- -0.127 0.201 -0.933 RESID 84 (I): -5.958 -0.150 ----- 0.427 1.527 -0.041 RESID 85 (A): -2.838 -0.586 ----- 1.161 2.708 1.002 RESID 86 (A): -6.287 0.182 ----- 0.059 -0.993 0.007 RESID 87 (P): ----- 0.046 ----- -0.151 -0.422 ----- RESID 88 (S): -6.951 -0.539 ----- 0.510 -0.268 -1.316 RESID 89 (V): 0.586 -0.502 ----- 1.639 -0.188 -0.236 RESID 90 (Q): -2.007 -0.151 ----- 0.766 -0.122 -0.176 RESID 91 (I): -2.668 0.205 ----- -1.028 -0.671 0.141 RESID 92 (L): 3.082 -0.184 ----- 0.953 -0.667 0.248 RESID 93 (V): -0.269 0.065 ----- 1.952 0.113 0.394 RESID 94 (S): 3.303 -0.120 ----- 1.540 -0.591 1.005 RESID 95 (S): -1.428 -0.211 ----- 1.383 2.430 0.435 RESID 96 (G): 0.508 ----- ----- 0.230 ----- 0.596 RESID 97 (S): -0.283 0.035 ----- 1.004 0.391 0.104 RESID 98 (V): 0.558 0.499 ----- -1.050 2.048 -0.222 RESID 99 (N): -0.172 -0.248 ----- -0.149 -0.004 0.659 RESID 100 (N): -3.151 -0.462 ----- 3.120 1.175 -0.003 RESID 101 (N): -2.754 0.054 ----- 0.452 -0.551 0.186 RESID 102 (N): -1.357 0.215 ----- -1.346 -1.242 -0.225 RESID 103 (A): -2.410 -0.169 ----- 1.110 1.007 -0.271 RESID 104 (K): -2.448 -0.234 ----- 1.192 0.811 -0.173 RESID 105 (Q): 1.051 -0.046 ----- -0.539 -0.322 0.494 RESID 106 (V): 0.049 -0.125 ----- 1.319 0.458 -0.059 RESID 107 (A): -1.912 -0.212 ----- 0.380 -0.058 0.551 RESID 108 (S): 0.971 0.040 ----- 0.041 0.110 0.323 RESID 109 (T): -1.052 -0.303 ----- 1.124 -0.057 0.115 RESID 110 (L): -1.422 -0.019 ----- -0.173 1.298 0.614 RESID 111 (S): -0.919 -0.329 ----- 1.358 1.333 0.202 RESID 112 (E): -1.039 -0.158 ----- 0.710 -0.347 0.426 RESID 113 (N): -4.824 -0.133 ----- 0.897 1.861 -1.073 RESID 114 (L): -4.721 -0.141 ----- 0.153 1.350 -0.247 RESID 115 (V): -2.731 -0.034 ----- 0.772 0.586 -0.434 RESID 116 (R): -3.986 -0.145 ----- 0.662 0.714 -0.140 RESID 117 (E): -3.293 0.449 ----- -1.263 -0.284 0.025 RESID 118 (M): 0.344 -0.250 ----- 1.218 1.507 0.082 RESID 119 (A): -1.463 -0.201 ----- 0.648 0.651 -0.770 RESID 120 (N): -1.190 -0.056 ----- 0.569 0.516 -0.242 RESID 121 (T): 0.892 -0.261 ----- 0.956 -0.699 0.658 RESID 122 (A): -1.718 -0.359 ----- 0.759 -1.540 0.219 RESID 123 (R): -1.113 0.055 ----- 0.749 0.487 -0.691 RESID 124 (R): 0.594 -0.035 ----- 0.420 -0.616 -0.010 RESID 125 (Y): 1.130 -0.062 ----- 0.546 0.437 -0.112 RESID 126 (R): -6.992 -0.300 ----- 1.017 0.011 -0.055 RESID 127 (V): 4.668 -0.150 ----- 0.070 -0.284 -0.232 RESID 128 (N): 7.338 0.295 ----- -1.222 1.192 0.811 RESID 129 (V): 4.800 -0.108 ----- 0.487 0.852 0.019 RESID 130 (P): ----- -0.145 ----- 0.914 -0.306 ----- RESID 131 (E): 2.567 0.035 ----- 0.143 -0.140 0.188 RESID 132 (A): -0.625 0.034 ----- 0.752 0.099 0.833 RESID 133 (S): 1.521 0.001 ----- 1.437 -1.408 -0.467 RESID 134 (V): 2.382 -0.192 ----- 0.881 0.323 -0.121 RESID 135 (Q): -0.765 -0.068 ----- 0.088 0.643 -0.325 RESID 136 (A): 0.078 0.115 ----- 0.210 0.182 0.016 RESID 137 (D): 2.544 -0.005 ----- 0.208 1.501 0.663 RESID 138 (V): 1.344 -0.153 ----- 1.251 0.348 0.414 RESID 139 (S): 0.949 -0.272 ----- 0.020 -0.269 0.110 RESID 140 (L): 0.751 -0.015 ----- 0.885 0.399 0.631 RESID 141 (V): -2.997 0.263 ----- -0.126 0.255 0.870 RESID 142 (T): -0.126 -0.059 ----- -0.658 0.320 -0.175 RESID 143 (S): 1.571 0.069 ----- 0.109 0.086 -0.152 RESID 144 (M): 0.502 -0.096 ----- 0.653 1.158 0.223 RESID 145 (T): -6.245 -0.065 ----- -0.745 1.095 0.140 RESID 146 (S): -3.673 0.184 ----- -0.054 0.772 -0.382 RESID 147 (T): -4.101 -0.079 ----- 0.338 0.727 -0.305 RESID 148 (F): -1.650 -0.319 ----- 2.310 -1.206 -0.533 RESID 149 (V): -3.786 -0.086 ----- 1.752 -0.610 -0.753 RESID 150 (I): -3.115 0.058 ----- -0.839 1.592 -0.230 RESID 151 (S): 0.184 0.459 ----- -1.091 1.371 -0.309 RESID 152 (S): ----- 0.402 ----- -1.520 1.957 ----- RESID 153 (Q): 2.972 0.457 ----- -2.046 0.815 0.717 RESID 154 (T): ----- 0.453 ----- -1.367 1.727 ----- RESID 155 (S): 3.352 -0.135 ----- 0.275 0.253 0.004 RESID 156 (V): 1.124 -0.142 ----- 0.780 -1.462 0.660 RESID 157 (Q): -1.233 -0.451 ----- 0.353 -0.395 -0.153 RESID 158 (M): 0.884 -0.543 ----- 0.564 -2.329 -0.173 RESID 159 (G): 2.568 ----- ----- 0.528 ----- -0.745 DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 150 Average Difference: 0.328 +/- 3.452 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 166 Average Difference: 0.079 +/- 0.254 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: 1.152 ppm Count: 159 Average Difference: -0.551 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 151 Average Difference: -0.277 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 150 Average Difference: -0.113 +/- 0.520 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.458 -0.041 RESID 1 (S): CA 58.904 58.904 59.467 -0.563 RESID 1 (S): CB 64.069 64.069 63.455 0.614 RESID 2 (G): N 110.955 110.955 107.562 3.393 RESID 2 (G): CA 45.689 45.689 44.359 1.330 RESID 2 (G): H 8.620 8.620 7.985 0.635 RESID 3 (S): N 116.638 116.638 113.688 2.950 RESID 3 (S): HA 4.495 4.495 3.893 0.602 RESID 3 (S): CA 58.386 58.386 57.988 0.398 RESID 3 (S): CB 64.877 64.877 61.974 2.903 RESID 3 (S): H 8.459 8.459 7.910 0.549 RESID 4 (L): N 123.760 123.760 126.030 -2.270 RESID 4 (L): HA 4.094 4.094 4.022 0.072 RESID 4 (L): CA 58.973 58.973 57.856 1.117 RESID 4 (L): CB 41.594 41.594 41.902 -0.308 RESID 4 (L): H 8.700 8.700 8.858 -0.158 RESID 5 (G): N 126.963 126.963 104.183 22.780 RESID 5 (G): CA 46.887 46.887 47.089 -0.202 RESID 5 (G): H 8.814 8.814 8.640 0.174 RESID 6 (D): N 125.167 125.167 123.552 1.615 RESID 6 (D): HA 4.369 4.369 4.574 -0.204 RESID 6 (D): CA 57.972 57.972 57.381 0.591 RESID 6 (D): CB 40.957 40.957 40.564 0.393 RESID 6 (D): H 8.119 8.119 7.812 0.307 RESID 7 (Q): N 119.521 119.521 119.858 -0.337 RESID 7 (Q): HA 4.160 4.160 4.065 0.095 RESID 7 (Q): CA 59.404 59.404 59.070 0.334 RESID 7 (Q): CB 29.199 29.199 28.975 0.224 RESID 7 (Q): H 8.398 8.398 8.080 0.318 RESID 8 (L): N 121.234 121.234 119.712 1.522 RESID 8 (L): HA 3.801 3.801 4.013 -0.212 RESID 8 (L): CA 57.722 57.722 58.069 -0.347 RESID 8 (L): CB 42.403 42.403 41.424 0.979 RESID 8 (L): H 9.087 9.087 8.089 0.998 RESID 9 (T): N 116.094 116.094 113.270 2.824 RESID 9 (T): HA 3.513 3.513 3.940 -0.427 RESID 9 (T): CA 68.886 68.886 66.367 2.519 RESID 9 (T): CB 67.968 67.968 68.428 -0.460 RESID 9 (T): H 8.188 8.188 8.211 -0.023 RESID 10 (S): N 115.044 115.044 118.654 -3.610 RESID 10 (S): HA 4.154 4.154 4.087 0.067 RESID 10 (S): CA 61.898 61.898 62.980 -1.082 RESID 10 (S): CB 62.900 62.900 63.109 -0.209 RESID 10 (S): H 7.801 7.801 8.533 -0.732 RESID 11 (T): N 119.022 119.022 118.657 0.365 RESID 11 (T): HA 3.920 3.920 3.978 -0.058 RESID 11 (T): CA 67.747 67.747 66.527 1.220 RESID 11 (T): CB 68.804 68.804 68.542 0.262 RESID 11 (T): H 8.147 8.147 7.692 0.455 RESID 12 (L): N 120.609 120.609 122.613 -2.004 RESID 12 (L): HA 3.890 3.890 3.878 0.012 RESID 12 (L): CA 58.265 58.265 58.162 0.103 RESID 12 (L): CB 42.598 42.598 41.508 1.090 RESID 12 (L): H 8.368 8.368 8.444 -0.076 RESID 13 (A): N 119.231 119.231 120.370 -1.139 RESID 13 (A): HA 3.816 3.816 3.998 -0.182 RESID 13 (A): CA 55.729 55.729 54.941 0.788 RESID 13 (A): CB 17.422 17.422 18.098 -0.676 RESID 13 (A): H 8.755 8.755 8.635 0.120 RESID 14 (S): N 116.251 116.251 115.974 0.277 RESID 14 (S): HA 4.052 4.052 4.072 -0.021 RESID 14 (S): CA 62.079 62.079 62.359 -0.280 RESID 14 (S): CB 63.111 63.111 62.974 0.137 RESID 14 (S): H 8.318 8.318 7.727 0.591 RESID 15 (A): N 121.629 121.629 123.498 -1.869 RESID 15 (A): HA 4.166 4.166 4.087 0.079 RESID 15 (A): CA 54.918 54.918 54.711 0.207 RESID 15 (A): CB 18.397 18.397 18.565 -0.168 RESID 15 (A): H 7.943 7.943 8.179 -0.236 RESID 16 (L): N 112.541 112.541 118.229 -5.688 RESID 16 (L): HA 3.885 3.885 4.088 -0.203 RESID 16 (L): CA 57.731 57.731 56.932 0.799 RESID 16 (L): CB 42.208 42.208 41.579 0.629 RESID 16 (L): H 8.083 8.083 8.085 -0.002 RESID 17 (T): N 116.527 116.527 112.580 3.947 RESID 17 (T): HA 3.388 3.388 4.167 -0.779 RESID 17 (T): CA 67.972 67.972 64.834 3.138 RESID 17 (T): CB 68.860 68.860 69.120 -0.260 RESID 17 (T): H 8.044 8.044 7.813 0.231 RESID 18 (K): N 115.841 115.841 118.311 -2.470 RESID 18 (K): HA 4.142 4.142 4.488 -0.346 RESID 18 (K): CA 56.859 56.859 55.348 1.511 RESID 18 (K): CB 34.271 34.271 32.818 1.453 RESID 18 (K): H 6.810 6.810 7.474 -0.664 RESID 19 (T): N 108.482 108.482 113.405 -4.923 RESID 19 (T): HA 4.088 4.088 4.796 -0.708 RESID 19 (T): CA 61.656 61.656 60.377 1.278 RESID 19 (T): CB 70.168 70.168 71.674 -1.506 RESID 19 (T): H 7.419 7.419 7.194 0.225 RESID 20 (N): N 126.031 126.031 125.286 0.745 RESID 20 (N): HA 4.304 4.304 4.333 -0.029 RESID 20 (N): CA 57.247 57.247 56.712 0.534 RESID 20 (N): CB 39.033 39.033 37.788 1.245 RESID 20 (N): H 11.715 11.715 9.090 2.625 RESID 21 (T): N 119.223 119.223 117.137 2.086 RESID 21 (T): HA 3.723 3.723 4.061 -0.338 RESID 21 (T): CA 68.803 68.803 65.952 2.851 RESID 21 (T): CB 70.168 70.168 68.759 1.409 RESID 21 (T): H 10.495 10.495 9.047 1.448 RESID 22 (L): N 119.484 119.484 120.230 -0.746 RESID 22 (L): HA 3.920 3.920 4.440 -0.520 RESID 22 (L): CA 57.360 57.360 56.414 0.946 RESID 22 (L): CB 40.983 40.983 42.126 -1.143 RESID 22 (L): H 7.908 7.908 8.256 -0.348 RESID 23 (K): N 121.033 121.033 120.192 0.841 RESID 23 (K): HA 3.843 3.843 3.959 -0.116 RESID 23 (K): CA 61.078 61.078 60.064 1.014 RESID 23 (K): CB 32.210 32.210 32.134 0.076 RESID 23 (K): H 7.968 7.968 8.582 -0.614 RESID 24 (A): N 121.376 121.376 121.731 -0.355 RESID 24 (A): HA 4.118 4.118 4.099 0.019 RESID 24 (A): CA 54.892 54.892 55.506 -0.614 RESID 24 (A): CB 18.564 18.564 18.389 0.175 RESID 24 (A): H 8.239 8.239 8.321 -0.082 RESID 25 (V): N 118.009 118.009 115.072 2.937 RESID 25 (V): HA 3.244 3.244 3.661 -0.417 RESID 25 (V): CA 67.420 67.420 65.587 1.833 RESID 25 (V): CB 31.904 31.904 31.024 0.880 RESID 25 (V): H 7.972 7.972 7.543 0.429 RESID 26 (S): N 113.107 113.107 116.752 -3.645 RESID 26 (S): HA 3.645 3.645 3.945 -0.300 RESID 26 (S): CA 62.157 62.157 61.391 0.766 RESID 26 (S): CB 63.206 63.206 63.185 0.021 RESID 26 (S): H 8.092 8.092 8.198 -0.106 RESID 27 (A): N 122.069 122.069 123.377 -1.308 RESID 27 (A): HA 4.178 4.178 4.233 -0.055 RESID 27 (A): CA 54.504 54.504 54.398 0.106 RESID 27 (A): CB 18.676 18.676 18.408 0.268 RESID 27 (A): H 8.224 8.224 7.937 0.287 RESID 28 (S): N 111.990 111.990 112.826 -0.836 RESID 28 (S): HA 4.298 4.298 4.234 0.064 RESID 28 (S): CA 60.051 60.051 60.222 -0.171 RESID 28 (S): CB 64.376 64.376 63.640 0.736 RESID 28 (S): H 7.441 7.441 7.506 -0.065 RESID 29 (K): N 116.653 116.653 120.118 -3.465 RESID 29 (K): HA 4.010 4.010 4.063 -0.053 RESID 29 (K): CA 56.859 56.859 56.261 0.598 RESID 29 (K): CB 30.957 30.957 31.293 -0.336 RESID 29 (K): H 7.725 7.725 7.523 0.202 RESID 30 (P): HA 4.501 4.501 4.384 0.117 RESID 30 (P): CA 62.709 62.709 63.916 -1.207 RESID 30 (P): CB 30.906 30.906 32.216 -1.310 RESID 31 (S): N 115.595 115.595 111.333 4.262 RESID 31 (S): HA 4.286 4.286 4.480 -0.194 RESID 31 (S): CA 57.739 57.739 57.476 0.263 RESID 31 (S): CB 64.515 64.515 64.282 0.233 RESID 31 (S): H 8.349 8.349 7.855 0.494 RESID 32 (A): N 124.266 124.266 126.055 -1.789 RESID 32 (A): HA 4.351 4.351 4.085 0.266 RESID 32 (A): CA 55.772 55.772 54.603 1.169 RESID 32 (A): CB 18.954 18.954 18.752 0.202 RESID 32 (A): H 9.039 9.039 8.844 0.195 RESID 33 (N): N 111.722 111.722 116.514 -4.792 RESID 33 (N): HA 4.274 4.274 4.480 -0.206 RESID 33 (N): CA 56.402 56.402 55.953 0.449 RESID 33 (N): CB 37.780 37.780 37.888 -0.108 RESID 33 (N): H 8.301 8.301 8.596 -0.295 RESID 34 (V): N 123.804 123.804 119.194 4.610 RESID 34 (V): HA 3.166 3.166 3.672 -0.506 RESID 34 (V): CA 66.634 66.634 64.153 2.481 RESID 34 (V): CB 31.347 31.347 31.568 -0.221 RESID 34 (V): H 7.376 7.376 7.469 -0.093 RESID 35 (A): N 122.314 122.314 122.832 -0.518 RESID 35 (A): HA 3.591 3.591 3.805 -0.214 RESID 35 (A): CA 56.255 56.255 55.445 0.810 RESID 35 (A): CB 18.063 18.063 18.257 -0.194 RESID 35 (A): H 8.558 8.558 8.535 0.023 RESID 36 (V): N 115.595 115.595 117.755 -2.160 RESID 36 (V): HA 3.316 3.316 3.691 -0.375 RESID 36 (V): CA 67.756 67.756 66.479 1.277 RESID 36 (V): CB 32.099 32.099 31.179 0.920 RESID 36 (V): H 8.507 8.507 7.562 0.945 RESID 37 (A): N 126.247 126.247 123.829 2.418 RESID 37 (A): HA 4.040 4.040 4.212 -0.172 RESID 37 (A): CA 56.048 56.048 54.971 1.077 RESID 37 (A): CB 18.091 18.091 18.587 -0.496 RESID 37 (A): H 7.801 7.801 7.346 0.456 RESID 38 (I): N 118.344 118.344 119.164 -0.820 RESID 38 (I): HA 3.561 3.561 3.826 -0.265 RESID 38 (I): CA 66.263 66.263 65.461 0.802 RESID 38 (I): CB 39.395 39.395 38.091 1.304 RESID 38 (I): H 8.305 8.305 8.082 0.223 RESID 39 (V): N 117.264 117.264 120.348 -3.084 RESID 39 (V): HA 3.573 3.573 3.718 -0.145 RESID 39 (V): CA 67.074 67.074 66.279 0.795 RESID 39 (V): CB 32.127 32.127 31.910 0.217 RESID 39 (V): H 8.331 8.331 8.121 0.210 RESID 40 (T): N 112.303 112.303 114.512 -2.209 RESID 40 (T): HA 3.831 3.831 3.943 -0.112 RESID 40 (T): CA 67.152 67.152 67.184 -0.032 RESID 40 (T): CB 68.776 68.776 68.345 0.431 RESID 40 (T): H 9.029 9.029 8.406 0.623 RESID 41 (S): N 117.085 117.085 118.687 -1.602 RESID 41 (S): HA 4.274 4.274 4.114 0.160 RESID 41 (S): CA 62.182 62.182 62.785 -0.603 RESID 41 (S): CB 63.067 63.067 62.685 0.382 RESID 41 (S): H 7.599 7.599 7.808 -0.209 RESID 42 (G): N 107.258 107.258 109.424 -2.166 RESID 42 (G): CA 47.917 47.917 46.655 1.262 RESID 42 (G): H 7.599 7.599 7.503 0.096 RESID 43 (L): N 122.262 122.262 122.925 -0.663 RESID 43 (L): HA 3.914 3.914 3.885 0.029 RESID 43 (L): CA 57.782 57.782 57.956 -0.174 RESID 43 (L): CB 42.876 42.876 41.713 1.163 RESID 43 (L): H 8.595 8.595 8.271 0.324 RESID 44 (K): N 118.851 118.851 119.020 -0.169 RESID 44 (K): HA 3.855 3.855 4.020 -0.165 RESID 44 (K): CA 60.604 60.604 59.759 0.845 RESID 44 (K): CB 32.322 32.322 32.172 0.149 RESID 44 (K): H 8.589 8.589 8.343 0.246 RESID 45 (K): N 118.322 118.322 119.890 -1.568 RESID 45 (K): HA 4.160 4.160 4.029 0.131 RESID 45 (K): CA 58.326 58.326 59.002 -0.676 RESID 45 (K): CB 32.492 32.492 32.115 0.377 RESID 45 (K): H 7.189 7.189 7.576 -0.387 RESID 46 (A): N 121.301 121.301 122.156 -0.855 RESID 46 (A): HA 3.831 3.831 4.082 -0.251 RESID 46 (A): CA 55.539 55.539 55.092 0.447 RESID 46 (A): CB 20.152 20.152 18.519 1.633 RESID 46 (A): H 8.060 8.060 8.232 -0.172 RESID 47 (L): N 116.206 116.206 117.229 -1.023 RESID 47 (L): HA 3.902 3.902 4.004 -0.102 RESID 47 (L): CA 57.929 57.929 57.438 0.492 RESID 47 (L): CB 40.426 40.426 41.623 -1.197 RESID 47 (L): H 9.045 9.045 8.418 0.627 RESID 48 (G): N 106.001 106.001 106.649 -0.648 RESID 48 (G): CA 46.859 46.859 46.816 0.043 RESID 48 (G): H 7.739 7.739 8.182 -0.443 RESID 49 (A): N 125.570 125.570 124.287 1.283 RESID 49 (A): HA 4.178 4.178 4.400 -0.222 RESID 49 (A): CA 54.573 54.573 53.761 0.812 RESID 49 (A): CB 18.369 18.369 18.751 -0.382 RESID 49 (A): H 7.763 7.763 7.996 -0.233 RESID 50 (L): N 116.176 116.176 116.508 -0.332 RESID 50 (L): HA 4.178 4.178 4.428 -0.250 RESID 50 (L): CA 54.961 54.961 53.768 1.193 RESID 50 (L): CB 44.213 44.213 42.070 2.143 RESID 50 (L): H 7.519 7.519 7.380 0.139 RESID 51 (R): N 115.327 115.327 114.739 0.588 RESID 51 (R): HA 3.920 3.920 3.899 0.021 RESID 51 (R): CA 56.894 56.894 56.873 0.021 RESID 51 (R): CB 27.559 27.559 26.978 0.581 RESID 51 (R): H 7.782 7.782 7.414 0.368 RESID 52 (I): N 118.612 118.612 118.101 0.511 RESID 52 (I): HA 4.052 4.052 3.941 0.111 RESID 52 (I): CA 59.465 59.465 60.156 -0.691 RESID 52 (I): CB 36.778 36.778 37.388 -0.610 RESID 52 (I): H 7.381 7.381 7.907 -0.526 RESID 53 (N): N 124.728 124.728 124.906 -0.178 RESID 53 (N): HA 4.435 4.435 4.487 -0.052 RESID 53 (N): CA 54.219 54.219 53.773 0.446 RESID 53 (N): CB 39.897 39.897 39.947 -0.050 RESID 53 (N): H 8.503 8.503 8.681 -0.178 RESID 54 (A): HA 4.064 4.064 4.050 0.014 RESID 54 (A): CA 55.772 55.772 54.727 1.045 RESID 54 (A): CB 18.926 18.926 19.047 -0.121 RESID 55 (G): N 108.675 108.675 106.650 2.025 RESID 55 (G): CA 47.165 47.165 47.162 0.003 RESID 55 (G): H 8.479 8.479 8.816 -0.337 RESID 56 (V): N 124.251 124.251 120.754 3.497 RESID 56 (V): HA 3.687 3.687 3.898 -0.211 RESID 56 (V): CA 66.160 66.160 63.961 2.199 RESID 56 (V): CB 31.598 31.598 31.625 -0.028 RESID 56 (V): H 8.035 8.035 7.562 0.473 RESID 57 (S): N 115.290 115.290 114.804 0.486 RESID 57 (S): HA 3.992 3.992 4.178 -0.186 RESID 57 (S): CA 62.881 62.881 61.666 1.216 RESID 57 (S): CB 62.733 62.733 62.724 0.009 RESID 57 (S): H 8.551 8.551 8.600 -0.049 RESID 58 (S): N 117.711 117.711 117.571 0.140 RESID 58 (S): HA 4.238 4.238 4.290 -0.052 RESID 58 (S): CA 61.656 61.656 62.133 -0.477 RESID 58 (S): CB 62.800 62.800 63.433 -0.633 RESID 58 (S): H 8.176 8.176 7.762 0.414 RESID 59 (Q): N 122.746 122.746 121.728 1.018 RESID 59 (Q): HA 4.046 4.046 4.116 -0.070 RESID 59 (Q): CA 59.249 59.249 58.371 0.878 RESID 59 (Q): CB 28.980 28.980 28.442 0.538 RESID 59 (Q): H 7.737 7.737 7.576 0.161 RESID 60 (L): N 121.748 121.748 121.894 -0.146 RESID 60 (L): HA 3.980 3.980 4.127 -0.147 RESID 60 (L): CA 60.483 60.483 58.368 2.115 RESID 60 (L): CB 43.378 43.378 42.242 1.136 RESID 60 (L): H 8.804 8.804 8.259 0.545 RESID 61 (T): N 114.366 114.366 114.436 -0.070 RESID 61 (T): HA 3.675 3.675 3.991 -0.316 RESID 61 (T): CA 67.713 67.713 66.779 0.934 RESID 61 (T): CB 67.968 67.968 68.433 -0.465 RESID 61 (T): H 8.654 8.654 7.689 0.965 RESID 62 (S): N 119.141 119.141 119.033 0.108 RESID 62 (S): HA 4.232 4.232 4.285 -0.053 RESID 62 (S): CA 62.217 62.217 61.991 0.226 RESID 62 (S): CB 62.900 62.900 63.034 -0.134 RESID 62 (S): H 8.161 8.161 7.531 0.630 RESID 63 (A): N 124.393 124.393 124.517 -0.124 RESID 63 (A): HA 4.178 4.178 4.192 -0.014 RESID 63 (A): CA 55.418 55.418 55.006 0.412 RESID 63 (A): CB 19.066 19.066 18.290 0.776 RESID 63 (A): H 7.921 7.921 8.190 -0.269 RESID 64 (V): N 118.888 118.888 118.908 -0.020 RESID 64 (V): HA 3.765 3.765 3.724 0.041 RESID 64 (V): CA 66.419 66.419 65.908 0.511 RESID 64 (V): CB 31.966 31.966 31.016 0.950 RESID 64 (V): H 8.548 8.548 8.396 0.152 RESID 65 (S): N 115.469 115.469 114.585 0.884 RESID 65 (S): HA 3.920 3.920 4.103 -0.183 RESID 65 (S): CA 63.235 63.235 62.085 1.150 RESID 65 (S): CB 63.291 63.291 62.795 0.496 RESID 65 (S): H 8.360 8.360 8.030 0.330 RESID 66 (Q): N 118.918 118.918 122.893 -3.975 RESID 66 (Q): HA 3.938 3.938 4.087 -0.149 RESID 66 (Q): CA 58.844 58.844 58.645 0.200 RESID 66 (Q): CB 28.810 28.810 28.497 0.313 RESID 66 (Q): H 7.676 7.676 7.512 0.164 RESID 67 (A): N 120.720 120.720 120.508 0.212 RESID 67 (A): HA 4.154 4.154 4.110 0.044 RESID 67 (A): CA 55.323 55.323 54.882 0.441 RESID 67 (A): CB 19.483 19.483 18.802 0.681 RESID 67 (A): H 7.390 7.390 7.828 -0.438 RESID 68 (V): N 119.335 119.335 117.012 2.323 RESID 68 (V): HA 3.447 3.447 3.705 -0.258 RESID 68 (V): CA 66.591 66.591 65.227 1.364 RESID 68 (V): CB 31.514 31.514 31.264 0.250 RESID 68 (V): H 9.069 9.069 7.923 1.146 RESID 69 (A): N 122.568 122.568 119.451 3.117 RESID 69 (A): HA 3.962 3.962 4.291 -0.329 RESID 69 (A): CA 54.512 54.512 53.575 0.937 RESID 69 (A): CB 18.035 18.035 18.446 -0.411 RESID 69 (A): H 8.370 8.370 7.824 0.546 RESID 70 (N): N 113.242 113.242 116.422 -3.180 RESID 70 (N): HA 4.651 4.651 4.718 -0.067 RESID 70 (N): CA 52.994 52.994 54.331 -1.337 RESID 70 (N): CB 39.897 39.897 39.763 0.134 RESID 70 (N): H 6.987 6.987 7.561 -0.574 RESID 71 (V): N 122.456 122.456 119.611 2.845 RESID 71 (V): HA 3.591 3.591 3.735 -0.144 RESID 71 (V): CA 63.037 63.037 63.222 -0.185 RESID 71 (V): CB 31.598 31.598 32.112 -0.514 RESID 71 (V): H 7.284 7.284 7.481 -0.197 RESID 72 (R): N 108.757 108.757 116.439 -7.682 RESID 72 (R): HA 4.387 4.387 4.058 0.329 RESID 72 (R): CA 54.487 54.487 56.157 -1.670 RESID 72 (R): CB 29.840 29.840 27.597 2.243 RESID 72 (R): H 8.700 8.700 7.621 1.079 RESID 73 (P): HA 4.399 4.399 4.628 -0.229 RESID 73 (P): CA 64.339 64.339 63.344 0.995 RESID 73 (P): CB 32.043 32.043 32.082 -0.039 RESID 74 (G): N 111.647 111.647 108.772 2.875 RESID 74 (G): CA 45.188 45.188 45.099 0.089 RESID 74 (G): H 9.447 9.447 8.907 0.540 RESID 75 (S): N 116.057 116.057 115.889 0.168 RESID 75 (S): HA 4.477 4.477 4.707 -0.230 RESID 75 (S): CA 60.509 60.509 56.482 4.027 RESID 75 (S): CB 64.710 64.710 65.547 -0.837 RESID 75 (S): H 7.600 7.600 8.022 -0.422 RESID 76 (S): N 118.456 118.456 118.912 -0.456 RESID 76 (S): HA 4.693 4.693 4.519 0.174 RESID 76 (S): CA 57.247 57.247 57.540 -0.293 RESID 76 (S): CB 63.011 63.011 63.651 -0.640 RESID 76 (S): H 8.726 8.726 8.862 -0.136 RESID 77 (P): HA 4.262 4.262 4.429 -0.167 RESID 77 (P): CA 66.565 66.565 64.589 1.976 RESID 77 (P): CB 32.350 32.350 31.902 0.448 RESID 78 (A): N 117.189 117.189 121.412 -4.223 RESID 78 (A): HA 4.513 4.513 4.267 0.246 RESID 78 (A): CA 54.590 54.590 54.548 0.042 RESID 78 (A): CB 18.982 18.982 18.599 0.383 RESID 78 (A): H 8.085 8.085 8.324 -0.239 RESID 79 (V): N 119.946 119.946 116.212 3.734 RESID 79 (V): HA 3.609 3.609 3.762 -0.153 RESID 79 (V): CA 66.307 66.307 65.434 0.873 RESID 79 (V): CB 31.820 31.820 30.352 1.468 RESID 79 (V): H 7.741 7.741 7.516 0.225 RESID 80 (Y): N 117.577 117.577 120.284 -2.707 RESID 80 (Y): HA 3.867 3.867 4.036 -0.169 RESID 80 (Y): CA 63.675 63.675 62.487 1.188 RESID 80 (Y): CB 39.924 39.924 37.783 2.141 RESID 80 (Y): H 7.207 7.207 7.511 -0.304 RESID 81 (A): N 118.761 118.761 119.502 -0.741 RESID 81 (A): HA 3.711 3.711 3.943 -0.232 RESID 81 (A): CA 55.781 55.781 54.964 0.817 RESID 81 (A): CB 20.792 20.792 18.313 2.479 RESID 81 (A): H 8.962 8.962 8.024 0.938 RESID 82 (K): N 117.778 117.778 119.474 -1.696 RESID 82 (K): HA 3.807 3.807 4.065 -0.258 RESID 82 (K): CA 60.155 60.155 59.114 1.042 RESID 82 (K): CB 32.322 32.322 32.526 -0.204 RESID 82 (K): H 7.727 7.727 7.642 0.085 RESID 83 (A): N 120.810 120.810 120.647 0.163 RESID 83 (A): HA 4.022 4.022 4.201 -0.179 RESID 83 (A): CA 54.366 54.366 54.740 -0.374 RESID 83 (A): CB 18.453 18.453 18.322 0.131 RESID 83 (A): H 7.182 7.182 8.152 -0.970 RESID 84 (I): N 109.964 109.964 114.265 -4.301 RESID 84 (I): HA 3.861 3.861 4.011 -0.150 RESID 84 (I): CA 63.373 63.373 61.970 1.403 RESID 84 (I): CB 40.342 40.342 38.543 1.799 RESID 84 (I): H 7.109 7.109 7.152 -0.043 RESID 85 (A): N 120.162 120.162 121.045 -0.883 RESID 85 (A): HA 3.777 3.777 4.347 -0.570 RESID 85 (A): CA 55.789 55.789 54.017 1.772 RESID 85 (A): CB 20.931 20.931 19.681 1.250 RESID 85 (A): H 8.770 8.770 7.478 1.292 RESID 86 (A): N 116.824 116.824 123.102 -6.278 RESID 86 (A): HA 4.310 4.310 4.108 0.202 RESID 86 (A): CA 56.756 56.756 56.723 0.033 RESID 86 (A): CB 15.417 15.417 16.386 -0.969 RESID 86 (A): H 8.513 8.513 8.612 -0.099 RESID 87 (P): HA 4.405 4.405 4.354 0.051 RESID 87 (P): CA 65.185 65.185 65.242 -0.057 RESID 87 (P): CB 30.734 30.734 30.973 -0.239 RESID 88 (S): N 108.653 108.653 114.326 -5.673 RESID 88 (S): HA 3.861 3.861 4.278 -0.417 RESID 88 (S): CA 62.735 62.735 61.191 1.544 RESID 88 (S): CB 63.039 63.039 62.992 0.047 RESID 88 (S): H 6.474 6.474 7.718 -1.244 RESID 89 (V): N 120.951 120.951 120.744 0.207 RESID 89 (V): HA 3.226 3.226 3.775 -0.549 RESID 89 (V): CA 67.644 67.644 65.763 1.881 RESID 89 (V): CB 30.929 30.929 31.137 -0.208 RESID 89 (V): H 8.220 8.220 8.515 -0.295 RESID 90 (Q): N 117.435 117.435 119.365 -1.930 RESID 90 (Q): HA 3.873 3.873 4.148 -0.275 RESID 90 (Q): CA 59.818 59.818 58.914 0.904 RESID 90 (Q): CB 28.256 28.256 28.501 -0.245 RESID 90 (Q): H 7.922 7.922 8.124 -0.202 RESID 91 (I): N 117.875 117.875 120.012 -2.137 RESID 91 (I): HA 4.052 4.052 3.896 0.156 RESID 91 (I): CA 63.201 63.201 64.075 -0.874 RESID 91 (I): CB 37.613 37.613 38.415 -0.802 RESID 91 (I): H 7.532 7.532 7.333 0.199 RESID 92 (L): N 123.357 123.357 120.534 2.823 RESID 92 (L): HA 3.807 3.807 4.019 -0.212 RESID 92 (L): CA 59.171 59.171 58.382 0.789 RESID 92 (L): CB 41.205 41.205 41.947 -0.742 RESID 92 (L): H 8.481 8.481 8.270 0.211 RESID 93 (V): N 118.180 118.180 118.511 -0.331 RESID 93 (V): HA 3.873 3.873 3.842 0.031 RESID 93 (V): CA 66.496 66.496 64.768 1.728 RESID 93 (V): CB 31.765 31.765 31.937 -0.172 RESID 93 (V): H 8.777 8.777 8.386 0.391 RESID 94 (S): N 118.471 118.471 113.873 4.598 RESID 94 (S): HA 4.226 4.226 4.401 -0.175 RESID 94 (S): CA 62.390 62.390 60.754 1.636 RESID 94 (S): CB 62.733 62.733 63.157 -0.424 RESID 94 (S): H 8.660 8.660 7.667 0.993 RESID 95 (S): N 112.698 112.698 114.400 -1.702 RESID 95 (S): HA 4.441 4.441 4.620 -0.179 RESID 95 (S): CA 59.301 59.301 58.317 0.984 RESID 95 (S): CB 65.935 65.935 63.878 2.057 RESID 95 (S): H 8.048 8.048 7.637 0.411 RESID 96 (G): N 110.277 110.277 109.456 0.821 RESID 96 (G): CA 45.968 45.968 45.786 0.181 RESID 96 (G): H 7.955 7.955 7.405 0.550 RESID 97 (S): N 115.595 115.595 115.185 0.410 RESID 97 (S): HA 4.292 4.292 4.235 0.057 RESID 97 (S): CA 61.535 61.535 60.296 1.239 RESID 97 (S): CB 64.042 64.042 63.703 0.339 RESID 97 (S): H 8.216 8.216 8.055 0.161 RESID 98 (V): N 116.579 116.579 115.610 0.969 RESID 98 (V): HA 4.884 4.884 4.398 0.486 RESID 98 (V): CA 59.111 59.111 60.091 -0.980 RESID 98 (V): CB 35.051 35.051 33.628 1.423 RESID 98 (V): H 7.288 7.288 7.429 -0.141 RESID 99 (N): N 123.722 123.722 123.656 0.066 RESID 99 (N): HA 4.627 4.627 4.746 -0.119 RESID 99 (N): CA 51.838 51.838 52.102 -0.264 RESID 99 (N): CB 40.676 40.676 40.606 0.070 RESID 99 (N): H 9.179 9.179 8.484 0.695 RESID 100 (N): N 115.148 115.148 117.716 -2.568 RESID 100 (N): HA 4.292 4.292 4.586 -0.294 RESID 100 (N): CA 56.894 56.894 53.261 3.633 RESID 100 (N): CB 38.281 38.281 36.319 1.962 RESID 100 (N): H 8.667 8.667 8.688 -0.021 RESID 101 (N): N 115.201 115.201 117.288 -2.087 RESID 101 (N): HA 4.711 4.711 4.703 0.008 RESID 101 (N): CA 55.306 55.306 54.356 0.950 RESID 101 (N): CB 39.256 39.256 40.191 -0.934 RESID 101 (N): H 8.471 8.471 8.220 0.251 RESID 102 (N): N 116.780 116.780 117.566 -0.786 RESID 102 (N): HA 5.124 5.124 4.911 0.213 RESID 102 (N): CA 51.950 51.950 53.301 -1.351 RESID 102 (N): CB 39.089 39.089 40.022 -0.932 RESID 102 (N): H 7.854 7.854 7.982 -0.128 RESID 103 (A): N 121.808 121.808 124.323 -2.515 RESID 103 (A): HA 3.747 3.747 3.904 -0.157 RESID 103 (A): CA 57.058 57.058 55.983 1.075 RESID 103 (A): CB 19.511 19.511 18.595 0.916 RESID 103 (A): H 7.447 7.447 7.891 -0.444 RESID 104 (K): N 114.873 114.873 117.558 -2.685 RESID 104 (K): HA 3.992 3.992 4.239 -0.247 RESID 104 (K): CA 60.284 60.284 59.383 0.901 RESID 104 (K): CB 32.322 32.322 31.833 0.489 RESID 104 (K): H 8.344 8.344 8.373 -0.029 RESID 105 (Q): N 120.720 120.720 119.742 0.978 RESID 105 (Q): HA 4.094 4.094 4.124 -0.030 RESID 105 (Q): CA 59.137 59.137 59.599 -0.461 RESID 105 (Q): CB 28.339 28.339 28.655 -0.316 RESID 105 (Q): H 7.892 7.892 7.404 0.488 RESID 106 (V): N 120.556 120.556 120.315 0.241 RESID 106 (V): HA 3.567 3.567 3.625 -0.058 RESID 106 (V): CA 66.496 66.496 65.810 0.686 RESID 106 (V): CB 31.848 31.848 31.666 0.182 RESID 106 (V): H 8.693 8.693 8.856 -0.163 RESID 107 (A): N 119.655 119.655 121.834 -2.179 RESID 107 (A): HA 3.813 3.813 3.970 -0.157 RESID 107 (A): CA 55.884 55.884 55.264 0.620 RESID 107 (A): CB 18.174 18.174 18.157 0.017 RESID 107 (A): H 8.750 8.750 8.182 0.568 RESID 108 (S): N 115.469 115.469 113.811 1.658 RESID 108 (S): HA 4.304 4.304 4.191 0.113 RESID 108 (S): CA 61.950 61.950 61.166 0.784 RESID 108 (S): CB 63.290 63.290 63.293 -0.003 RESID 108 (S): H 8.162 8.162 7.751 0.411 RESID 109 (T): N 119.201 119.201 120.205 -1.004 RESID 109 (T): HA 4.052 4.052 4.053 -0.001 RESID 109 (T): CA 67.195 67.195 66.570 0.625 RESID 109 (T): CB 68.832 68.832 68.927 -0.095 RESID 109 (T): H 8.218 8.218 8.089 0.129 RESID 110 (L): N 122.329 122.329 122.822 -0.493 RESID 110 (L): HA 3.920 3.920 3.931 -0.011 RESID 110 (L): CA 59.025 59.025 58.948 0.077 RESID 110 (L): CB 43.211 43.211 41.910 1.301 RESID 110 (L): H 9.083 9.083 8.599 0.484 RESID 111 (S): N 113.018 113.018 114.559 -1.541 RESID 111 (S): HA 3.747 3.747 4.085 -0.338 RESID 111 (S): CA 63.848 63.848 62.721 1.127 RESID 111 (S): CB 63.958 63.958 62.652 1.306 RESID 111 (S): H 8.052 8.052 7.899 0.153 RESID 112 (E): N 122.329 122.329 122.951 -0.622 RESID 112 (E): HA 3.741 3.741 3.932 -0.191 RESID 112 (E): CA 60.431 60.431 59.581 0.850 RESID 112 (E): CB 29.199 29.199 29.492 -0.293 RESID 112 (E): H 8.358 8.358 8.165 0.193 RESID 113 (N): N 113.629 113.629 118.065 -4.436 RESID 113 (N): HA 4.375 4.375 4.542 -0.167 RESID 113 (N): CA 57.523 57.523 56.488 1.035 RESID 113 (N): CB 40.788 40.788 39.163 1.625 RESID 113 (N): H 7.265 7.265 8.478 -1.213 RESID 114 (L): N 118.054 118.054 123.064 -5.010 RESID 114 (L): HA 3.944 3.944 4.140 -0.196 RESID 114 (L): CA 58.619 58.619 58.335 0.284 RESID 114 (L): CB 43.489 43.489 42.193 1.296 RESID 114 (L): H 8.417 8.417 8.471 -0.054 RESID 115 (V): N 115.990 115.990 118.778 -2.788 RESID 115 (V): HA 3.561 3.561 3.596 -0.035 RESID 115 (V): CA 67.730 67.730 66.114 1.616 RESID 115 (V): CB 31.820 31.820 31.775 0.045 RESID 115 (V): H 8.051 8.051 8.643 -0.592 RESID 116 (R): N 116.541 116.541 119.912 -3.371 RESID 116 (R): HA 3.771 3.771 3.964 -0.193 RESID 116 (R): CA 60.552 60.552 59.683 0.869 RESID 116 (R): CB 30.790 30.790 30.031 0.759 RESID 116 (R): H 7.799 7.799 7.569 0.230 RESID 117 (E): N 116.013 116.013 119.594 -3.581 RESID 117 (E): HA 4.627 4.627 4.159 0.468 RESID 117 (E): CA 57.593 57.593 58.949 -1.356 RESID 117 (E): CB 28.952 28.952 29.195 -0.242 RESID 117 (E): H 8.089 8.089 7.986 0.103 RESID 118 (M): N 120.497 120.497 119.880 0.617 RESID 118 (M): HA 4.046 4.046 4.316 -0.270 RESID 118 (M): CA 60.845 60.845 59.670 1.175 RESID 118 (M): CB 34.132 34.132 32.600 1.532 RESID 118 (M): H 8.751 8.751 8.698 0.053 RESID 119 (A): N 119.171 119.171 120.853 -1.682 RESID 119 (A): HA 3.819 3.819 4.023 -0.204 RESID 119 (A): CA 55.979 55.979 55.273 0.706 RESID 119 (A): CB 18.954 18.954 18.293 0.661 RESID 119 (A): H 7.903 7.903 8.380 -0.477 RESID 120 (N): N 115.223 115.223 116.261 -1.038 RESID 120 (N): HA 4.465 4.465 4.526 -0.061 RESID 120 (N): CA 56.480 56.480 55.901 0.579 RESID 120 (N): CB 38.922 38.922 38.472 0.450 RESID 120 (N): H 7.687 7.687 7.978 -0.291 RESID 121 (T): N 117.264 117.264 116.343 0.921 RESID 121 (T): HA 3.956 3.956 4.301 -0.345 RESID 121 (T): CA 67.074 67.074 66.139 0.935 RESID 121 (T): CB 68.247 68.247 68.978 -0.731 RESID 121 (T): H 8.726 8.726 7.968 0.758 RESID 122 (A): N 123.581 123.581 125.234 -1.653 RESID 122 (A): HA 3.956 3.956 4.272 -0.316 RESID 122 (A): CA 55.824 55.824 55.067 0.757 RESID 122 (A): CB 16.782 16.782 18.314 -1.532 RESID 122 (A): H 8.955 8.955 8.724 0.231 RESID 123 (R): N 116.698 116.698 117.075 -0.377 RESID 123 (R): HA 4.190 4.190 4.107 0.083 RESID 123 (R): CA 59.732 59.732 58.863 0.869 RESID 123 (R): CB 30.233 30.233 29.746 0.487 RESID 123 (R): H 7.439 7.439 8.026 -0.587 RESID 124 (R): N 119.231 119.231 118.695 0.536 RESID 124 (R): HA 4.082 4.082 4.121 -0.039 RESID 124 (R): CA 58.240 58.240 57.903 0.337 RESID 124 (R): CB 29.314 29.314 29.936 -0.622 RESID 124 (R): H 7.669 7.669 7.735 -0.066 RESID 125 (Y): N 118.650 118.650 117.519 1.131 RESID 125 (Y): HA 4.567 4.567 4.616 -0.049 RESID 125 (Y): CA 57.748 57.748 57.441 0.307 RESID 125 (Y): CB 38.059 38.059 37.494 0.565 RESID 125 (Y): H 7.606 7.606 7.677 -0.071 RESID 126 (R): N 110.322 110.322 118.076 -7.754 RESID 126 (R): HA 3.789 3.789 4.081 -0.292 RESID 126 (R): CA 57.860 57.860 57.152 0.708 RESID 126 (R): CB 27.866 27.866 28.248 -0.382 RESID 126 (R): H 7.657 7.657 7.701 -0.044 RESID 127 (V): N 120.877 120.877 114.722 6.155 RESID 127 (V): HA 4.004 4.004 4.188 -0.184 RESID 127 (V): CA 62.105 62.105 61.292 0.812 RESID 127 (V): CB 31.681 31.681 32.265 -0.584 RESID 127 (V): H 7.601 7.601 7.729 -0.128 RESID 128 (N): N 125.726 125.726 118.443 7.283 RESID 128 (N): HA 4.663 4.663 4.351 0.312 RESID 128 (N): CA 52.787 52.787 54.131 -1.344 RESID 128 (N): CB 39.476 39.476 38.455 1.022 RESID 128 (N): H 8.604 8.604 7.758 0.846 RESID 129 (V): N 126.963 126.963 122.134 4.829 RESID 129 (V): HA 4.286 4.286 4.418 -0.132 RESID 129 (V): CA 59.637 59.637 58.825 0.812 RESID 129 (V): CB 33.101 33.101 32.095 1.006 RESID 129 (V): H 8.223 8.223 8.253 -0.030 RESID 130 (P): HA 4.435 4.435 4.573 -0.138 RESID 130 (P): CA 63.045 63.045 62.073 0.972 RESID 130 (P): CB 32.795 32.795 33.041 -0.246 RESID 131 (E): N 125.786 125.786 122.906 2.880 RESID 131 (E): HA 3.944 3.944 3.916 0.028 RESID 131 (E): CA 60.431 60.431 60.166 0.265 RESID 131 (E): CB 29.147 29.147 29.225 -0.078 RESID 131 (E): H 9.135 9.135 8.934 0.201 RESID 132 (A): N 119.640 119.640 120.211 -0.571 RESID 132 (A): HA 4.183 4.183 4.153 0.030 RESID 132 (A): CA 55.341 55.341 54.605 0.736 RESID 132 (A): CB 18.314 18.314 18.198 0.116 RESID 132 (A): H 9.105 9.105 8.273 0.832 RESID 133 (S): N 114.523 114.523 112.572 1.951 RESID 133 (S): HA 4.328 4.328 4.372 -0.044 RESID 133 (S): CA 61.673 61.673 60.086 1.587 RESID 133 (S): CB 62.621 62.621 63.981 -1.360 RESID 133 (S): H 7.417 7.417 7.921 -0.504 RESID 134 (V): N 124.609 124.609 122.224 2.385 RESID 134 (V): HA 3.495 3.495 3.714 -0.219 RESID 134 (V): CA 66.867 66.867 65.736 1.131 RESID 134 (V): CB 31.514 31.514 31.178 0.336 RESID 134 (V): H 7.731 7.731 7.790 -0.059 RESID 135 (Q): N 118.590 118.590 119.765 -1.175 RESID 135 (Q): HA 3.932 3.932 4.004 -0.072 RESID 135 (Q): CA 59.154 59.154 59.115 0.039 RESID 135 (Q): CB 27.810 27.810 27.239 0.571 RESID 135 (Q): H 8.247 8.247 8.503 -0.256 RESID 136 (A): N 121.867 121.867 120.710 1.157 RESID 136 (A): HA 4.184 4.184 4.076 0.108 RESID 136 (A): CA 55.229 55.229 54.663 0.566 RESID 136 (A): CB 17.924 17.924 17.818 0.106 RESID 136 (A): H 7.617 7.617 7.661 -0.044 RESID 137 (D): N 121.450 121.450 118.836 2.614 RESID 137 (D): HA 4.423 4.423 4.445 -0.022 RESID 137 (D): CA 57.480 57.480 56.929 0.551 RESID 137 (D): CB 41.735 41.735 40.311 1.424 RESID 137 (D): H 8.097 8.097 7.431 0.666 RESID 138 (V): N 121.018 121.018 119.354 1.664 RESID 138 (V): HA 3.543 3.543 3.708 -0.165 RESID 138 (V): CA 67.644 67.644 66.669 0.975 RESID 138 (V): CB 31.625 31.625 31.244 0.381 RESID 138 (V): H 8.630 8.630 8.247 0.383 RESID 139 (S): N 117.279 117.279 116.720 0.559 RESID 139 (S): HA 4.087 4.087 4.360 -0.273 RESID 139 (S): CA 62.191 62.191 61.797 0.394 RESID 139 (S): CB 62.996 62.996 63.242 -0.246 RESID 139 (S): H 8.146 8.146 8.069 0.077 RESID 140 (L): N 123.402 123.402 123.155 0.247 RESID 140 (L): HA 4.184 4.184 4.222 -0.038 RESID 140 (L): CA 59.025 59.025 57.865 1.160 RESID 140 (L): CB 42.459 42.459 42.139 0.320 RESID 140 (L): H 8.283 8.283 7.676 0.607 RESID 141 (V): N 112.944 112.944 115.945 -3.001 RESID 141 (V): HA 3.956 3.956 3.678 0.278 RESID 141 (V): CA 66.169 66.169 66.221 -0.052 RESID 141 (V): CB 30.762 30.762 30.598 0.164 RESID 141 (V): H 8.969 8.969 8.163 0.806 RESID 142 (T): N 114.612 114.612 114.206 0.406 RESID 142 (T): HA 4.160 4.160 4.178 -0.018 RESID 142 (T): CA 65.668 65.668 66.294 -0.626 RESID 142 (T): CB 68.804 68.804 68.424 0.380 RESID 142 (T): H 8.134 8.134 8.185 -0.051 RESID 143 (S): N 120.124 120.124 118.426 1.698 RESID 143 (S): HA 4.292 4.292 4.230 0.062 RESID 143 (S): CA 62.079 62.079 62.256 -0.177 RESID 143 (S): CB 62.928 62.928 62.819 0.109 RESID 143 (S): H 8.014 8.014 8.044 -0.030 RESID 144 (M): N 119.335 119.335 118.722 0.613 RESID 144 (M): HA 4.226 4.226 4.289 -0.063 RESID 144 (M): CA 59.189 59.189 58.481 0.708 RESID 144 (M): CB 33.826 33.826 32.626 1.200 RESID 144 (M): H 8.172 8.172 7.773 0.399 RESID 145 (T): N 107.737 107.737 114.623 -6.886 RESID 145 (T): HA 4.052 4.052 4.076 -0.024 RESID 145 (T): CA 64.659 64.659 65.162 -0.503 RESID 145 (T): CB 69.138 69.138 68.517 0.621 RESID 145 (T): H 7.985 7.985 7.661 0.324 RESID 146 (S): N 113.986 113.986 118.857 -4.871 RESID 146 (S): HA 4.393 4.393 4.220 0.173 RESID 146 (S): CA 60.975 60.975 61.263 -0.288 RESID 146 (S): CB 63.847 63.847 63.421 0.426 RESID 146 (S): H 7.802 7.802 8.329 -0.527 RESID 147 (T): N 109.308 109.308 112.580 -3.272 RESID 147 (T): HA 4.405 4.405 4.530 -0.125 RESID 147 (T): CA 61.259 61.259 60.905 0.354 RESID 147 (T): CB 69.556 69.556 69.038 0.518 RESID 147 (T): H 7.206 7.206 7.641 -0.435 RESID 148 (F): N 122.746 122.746 123.923 -1.177 RESID 148 (F): HA 4.441 4.441 4.765 -0.324 RESID 148 (F): CA 58.913 58.913 57.032 1.881 RESID 148 (F): CB 39.952 39.952 40.679 -0.727 RESID 148 (F): H 7.299 7.299 7.894 -0.595 RESID 149 (V): N 124.892 124.892 127.822 -2.930 RESID 149 (V): HA 3.938 3.938 3.964 -0.026 RESID 149 (V): CA 61.233 61.233 60.072 1.161 RESID 149 (V): CB 34.410 34.410 34.807 -0.397 RESID 149 (V): H 7.759 7.759 8.229 -0.470 RESID 150 (I): N 124.892 124.892 126.179 -1.287 RESID 150 (I): HA 4.015 4.015 4.001 0.014 RESID 150 (I): CA 60.655 60.655 60.179 0.476 RESID 150 (I): CB 38.755 38.755 36.488 2.267 RESID 150 (I): H 8.120 8.120 8.201 -0.081 RESID 151 (S): N 121.942 121.942 124.245 -2.303 RESID 151 (S): HA 4.483 4.483 4.455 0.028 RESID 151 (S): CA 58.136 58.136 57.932 0.204 RESID 151 (S): CB 64.264 64.264 62.163 2.100 RESID 151 (S): H 8.746 8.746 9.222 -0.476 RESID 152 (S): HA 4.453 4.453 4.680 -0.227 RESID 152 (S): CA 58.481 58.481 56.222 2.259 RESID 152 (S): CB 64.188 64.188 64.645 -0.457 RESID 153 (Q): N 122.081 122.081 122.016 0.065 RESID 153 (Q): HA 4.325 4.325 4.365 -0.040 RESID 153 (Q): CA 56.104 56.104 57.529 -1.425 RESID 153 (Q): CB 29.322 29.322 28.905 0.417 RESID 153 (Q): H 8.404 8.404 8.668 -0.264 RESID 154 (T): HA 4.345 4.345 4.080 0.265 RESID 154 (T): CA 62.036 62.036 62.772 -0.736 RESID 154 (T): CB 69.806 69.806 68.486 1.320 RESID 155 (S): N 118.158 118.158 118.855 -0.697 RESID 155 (S): HA 4.465 4.465 4.578 -0.113 RESID 155 (S): CA 58.447 58.447 58.217 0.230 RESID 155 (S): CB 64.069 64.069 63.465 0.604 RESID 155 (S): H 8.275 8.275 8.386 -0.111 RESID 156 (V): N 121.614 121.614 122.995 -1.381 RESID 156 (V): HA 4.094 4.094 4.495 -0.401 RESID 156 (V): CA 62.553 62.553 62.575 -0.022 RESID 156 (V): CB 32.823 32.823 33.788 -0.965 RESID 156 (V): H 8.103 8.103 8.069 0.034 RESID 157 (Q): N 123.938 123.938 125.585 -1.647 RESID 157 (Q): HA 4.310 4.310 4.622 -0.312 RESID 157 (Q): CA 55.867 55.867 55.974 -0.107 RESID 157 (Q): CB 29.370 29.370 29.788 -0.418 RESID 157 (Q): H 8.371 8.371 8.423 -0.052 RESID 158 (M): N 122.300 122.300 120.742 1.558 RESID 158 (M): HA 4.470 4.470 4.640 -0.170 RESID 158 (M): CA 55.720 55.720 55.209 0.511 RESID 158 (M): CB 32.959 32.959 34.579 -1.620 RESID 158 (M): H 8.425 8.425 7.928 0.496 RESID 159 (G): N 110.605 110.605 110.884 -0.279 RESID 159 (G): CA 45.689 45.689 45.082 0.607 RESID 159 (G): H 8.396 8.396 8.573 -0.177 N HA C CA CB H RESID 2 (G): 3.393 ----- ----- 1.330 ----- 0.635 RESID 3 (S): 2.950 0.602 ----- 0.398 2.903 0.549 RESID 4 (L): -2.270 0.072 ----- 1.117 -0.308 -0.158 RESID 5 (G): 22.780 ----- ----- -0.202 ----- 0.174 RESID 6 (D): 1.615 -0.204 ----- 0.591 0.393 0.307 RESID 7 (Q): -0.337 0.095 ----- 0.334 0.224 0.318 RESID 8 (L): 1.522 -0.212 ----- -0.347 0.979 0.998 RESID 9 (T): 2.824 -0.427 ----- 2.519 -0.460 -0.023 RESID 10 (S): -3.610 0.067 ----- -1.082 -0.209 -0.732 RESID 11 (T): 0.365 -0.058 ----- 1.220 0.262 0.455 RESID 12 (L): -2.004 0.012 ----- 0.103 1.090 -0.076 RESID 13 (A): -1.139 -0.182 ----- 0.788 -0.676 0.120 RESID 14 (S): 0.277 -0.021 ----- -0.280 0.137 0.591 RESID 15 (A): -1.869 0.079 ----- 0.207 -0.168 -0.236 RESID 16 (L): -5.688 -0.203 ----- 0.799 0.629 -0.002 RESID 17 (T): 3.947 -0.779 ----- 3.138 -0.260 0.231 RESID 18 (K): -2.470 -0.346 ----- 1.511 1.453 -0.664 RESID 19 (T): -4.923 -0.708 ----- 1.278 -1.506 0.225 RESID 20 (N): 0.745 -0.029 ----- 0.534 1.245 2.625 RESID 21 (T): 2.086 -0.338 ----- 2.851 1.409 1.448 RESID 22 (L): -0.746 -0.520 ----- 0.946 -1.143 -0.348 RESID 23 (K): 0.841 -0.116 ----- 1.014 0.076 -0.614 RESID 24 (A): -0.355 0.019 ----- -0.614 0.175 -0.082 RESID 25 (V): 2.937 -0.417 ----- 1.833 0.880 0.429 RESID 26 (S): -3.645 -0.300 ----- 0.766 0.021 -0.106 RESID 27 (A): -1.308 -0.055 ----- 0.106 0.268 0.287 RESID 28 (S): -0.836 0.064 ----- -0.171 0.736 -0.065 RESID 29 (K): -3.465 -0.053 ----- 0.598 -0.336 0.202 RESID 30 (P): ----- 0.117 ----- -1.207 -1.310 ----- RESID 31 (S): 4.262 -0.194 ----- 0.263 0.233 0.494 RESID 32 (A): -1.789 0.266 ----- 1.169 0.202 0.195 RESID 33 (N): -4.792 -0.206 ----- 0.449 -0.108 -0.295 RESID 34 (V): 4.610 -0.506 ----- 2.481 -0.221 -0.093 RESID 35 (A): -0.518 -0.214 ----- 0.810 -0.194 0.023 RESID 36 (V): -2.160 -0.375 ----- 1.277 0.920 0.945 RESID 37 (A): 2.418 -0.172 ----- 1.077 -0.496 0.456 RESID 38 (I): -0.820 -0.265 ----- 0.802 1.304 0.223 RESID 39 (V): -3.084 -0.145 ----- 0.795 0.217 0.210 RESID 40 (T): -2.209 -0.112 ----- -0.032 0.431 0.623 RESID 41 (S): -1.602 0.160 ----- -0.603 0.382 -0.209 RESID 42 (G): -2.166 ----- ----- 1.262 ----- 0.096 RESID 43 (L): -0.663 0.029 ----- -0.174 1.163 0.324 RESID 44 (K): -0.169 -0.165 ----- 0.845 0.149 0.246 RESID 45 (K): -1.568 0.131 ----- -0.676 0.377 -0.387 RESID 46 (A): -0.855 -0.251 ----- 0.447 1.633 -0.172 RESID 47 (L): -1.023 -0.102 ----- 0.492 -1.197 0.627 RESID 48 (G): -0.648 ----- ----- 0.043 ----- -0.443 RESID 49 (A): 1.283 -0.222 ----- 0.812 -0.382 -0.233 RESID 50 (L): -0.332 -0.250 ----- 1.193 2.143 0.139 RESID 51 (R): 0.588 0.021 ----- 0.021 0.581 0.368 RESID 52 (I): 0.511 0.111 ----- -0.691 -0.610 -0.526 RESID 53 (N): -0.178 -0.052 ----- 0.446 -0.050 -0.178 RESID 54 (A): ----- 0.014 ----- 1.045 -0.121 ----- RESID 55 (G): 2.025 ----- ----- 0.003 ----- -0.337 RESID 56 (V): 3.497 -0.211 ----- 2.199 -0.028 0.473 RESID 57 (S): 0.486 -0.186 ----- 1.216 0.009 -0.049 RESID 58 (S): 0.140 -0.052 ----- -0.477 -0.633 0.414 RESID 59 (Q): 1.018 -0.070 ----- 0.878 0.538 0.161 RESID 60 (L): -0.146 -0.147 ----- 2.115 1.136 0.545 RESID 61 (T): -0.070 -0.316 ----- 0.934 -0.465 0.965 RESID 62 (S): 0.108 -0.053 ----- 0.226 -0.134 0.630 RESID 63 (A): -0.124 -0.014 ----- 0.412 0.776 -0.269 RESID 64 (V): -0.020 0.041 ----- 0.511 0.950 0.152 RESID 65 (S): 0.884 -0.183 ----- 1.150 0.496 0.330 RESID 66 (Q): -3.975 -0.149 ----- 0.200 0.313 0.164 RESID 67 (A): 0.212 0.044 ----- 0.441 0.681 -0.438 RESID 68 (V): 2.323 -0.258 ----- 1.364 0.250 1.146 RESID 69 (A): 3.117 -0.329 ----- 0.937 -0.411 0.546 RESID 70 (N): -3.180 -0.067 ----- -1.337 0.134 -0.574 RESID 71 (V): 2.845 -0.144 ----- -0.185 -0.514 -0.197 RESID 72 (R): -7.682 0.329 ----- -1.670 2.243 1.079 RESID 73 (P): ----- -0.229 ----- 0.995 -0.039 ----- RESID 74 (G): 2.875 ----- ----- 0.089 ----- 0.540 RESID 75 (S): 0.168 -0.230 ----- 4.027 -0.837 -0.422 RESID 76 (S): -0.456 0.174 ----- -0.293 -0.640 -0.136 RESID 77 (P): ----- -0.167 ----- 1.976 0.448 ----- RESID 78 (A): -4.223 0.246 ----- 0.042 0.383 -0.239 RESID 79 (V): 3.734 -0.153 ----- 0.873 1.468 0.225 RESID 80 (Y): -2.707 -0.169 ----- 1.188 2.141 -0.304 RESID 81 (A): -0.741 -0.232 ----- 0.817 2.479 0.938 RESID 82 (K): -1.696 -0.258 ----- 1.042 -0.204 0.085 RESID 83 (A): 0.163 -0.179 ----- -0.374 0.131 -0.970 RESID 84 (I): -4.301 -0.150 ----- 1.403 1.799 -0.043 RESID 85 (A): -0.883 -0.570 ----- 1.772 1.250 1.292 RESID 86 (A): -6.278 0.202 ----- 0.033 -0.969 -0.099 RESID 87 (P): ----- 0.051 ----- -0.057 -0.239 ----- RESID 88 (S): -5.673 -0.417 ----- 1.544 0.047 -1.244 RESID 89 (V): 0.207 -0.549 ----- 1.881 -0.208 -0.295 RESID 90 (Q): -1.930 -0.275 ----- 0.904 -0.245 -0.202 RESID 91 (I): -2.137 0.156 ----- -0.874 -0.802 0.199 RESID 92 (L): 2.823 -0.212 ----- 0.789 -0.742 0.211 RESID 93 (V): -0.331 0.031 ----- 1.728 -0.172 0.391 RESID 94 (S): 4.598 -0.175 ----- 1.636 -0.424 0.993 RESID 95 (S): -1.702 -0.179 ----- 0.984 2.057 0.411 RESID 96 (G): 0.821 ----- ----- 0.181 ----- 0.550 RESID 97 (S): 0.410 0.057 ----- 1.239 0.339 0.161 RESID 98 (V): 0.969 0.486 ----- -0.980 1.423 -0.141 RESID 99 (N): 0.066 -0.119 ----- -0.264 0.070 0.695 RESID 100 (N): -2.568 -0.294 ----- 3.633 1.962 -0.021 RESID 101 (N): -2.087 0.008 ----- 0.950 -0.934 0.251 RESID 102 (N): -0.786 0.213 ----- -1.351 -0.932 -0.128 RESID 103 (A): -2.515 -0.157 ----- 1.075 0.916 -0.444 RESID 104 (K): -2.685 -0.247 ----- 0.901 0.489 -0.029 RESID 105 (Q): 0.978 -0.030 ----- -0.461 -0.316 0.488 RESID 106 (V): 0.241 -0.058 ----- 0.686 0.182 -0.163 RESID 107 (A): -2.179 -0.157 ----- 0.620 0.017 0.568 RESID 108 (S): 1.658 0.113 ----- 0.784 -0.003 0.411 RESID 109 (T): -1.004 -0.001 ----- 0.625 -0.095 0.129 RESID 110 (L): -0.493 -0.011 ----- 0.077 1.301 0.484 RESID 111 (S): -1.541 -0.338 ----- 1.127 1.306 0.153 RESID 112 (E): -0.622 -0.191 ----- 0.850 -0.293 0.193 RESID 113 (N): -4.436 -0.167 ----- 1.035 1.625 -1.213 RESID 114 (L): -5.010 -0.196 ----- 0.284 1.296 -0.054 RESID 115 (V): -2.788 -0.035 ----- 1.616 0.045 -0.592 RESID 116 (R): -3.371 -0.193 ----- 0.869 0.759 0.230 RESID 117 (E): -3.581 0.468 ----- -1.356 -0.242 0.103 RESID 118 (M): 0.617 -0.270 ----- 1.175 1.532 0.053 RESID 119 (A): -1.682 -0.204 ----- 0.706 0.661 -0.477 RESID 120 (N): -1.038 -0.061 ----- 0.579 0.450 -0.291 RESID 121 (T): 0.921 -0.345 ----- 0.935 -0.731 0.758 RESID 122 (A): -1.653 -0.316 ----- 0.757 -1.532 0.231 RESID 123 (R): -0.377 0.083 ----- 0.869 0.487 -0.587 RESID 124 (R): 0.536 -0.039 ----- 0.337 -0.622 -0.066 RESID 125 (Y): 1.131 -0.049 ----- 0.307 0.565 -0.071 RESID 126 (R): -7.754 -0.292 ----- 0.708 -0.382 -0.044 RESID 127 (V): 6.155 -0.184 ----- 0.812 -0.584 -0.128 RESID 128 (N): 7.283 0.312 ----- -1.344 1.022 0.846 RESID 129 (V): 4.829 -0.132 ----- 0.812 1.006 -0.030 RESID 130 (P): ----- -0.138 ----- 0.972 -0.246 ----- RESID 131 (E): 2.880 0.028 ----- 0.265 -0.078 0.201 RESID 132 (A): -0.571 0.030 ----- 0.736 0.116 0.832 RESID 133 (S): 1.951 -0.044 ----- 1.587 -1.360 -0.504 RESID 134 (V): 2.385 -0.219 ----- 1.131 0.336 -0.059 RESID 135 (Q): -1.175 -0.072 ----- 0.039 0.571 -0.256 RESID 136 (A): 1.157 0.108 ----- 0.566 0.106 -0.044 RESID 137 (D): 2.614 -0.022 ----- 0.551 1.424 0.666 RESID 138 (V): 1.664 -0.165 ----- 0.975 0.381 0.383 RESID 139 (S): 0.559 -0.273 ----- 0.394 -0.246 0.077 RESID 140 (L): 0.247 -0.038 ----- 1.160 0.320 0.607 RESID 141 (V): -3.001 0.278 ----- -0.052 0.164 0.806 RESID 142 (T): 0.406 -0.018 ----- -0.626 0.380 -0.051 RESID 143 (S): 1.698 0.062 ----- -0.177 0.109 -0.030 RESID 144 (M): 0.613 -0.063 ----- 0.708 1.200 0.399 RESID 145 (T): -6.886 -0.024 ----- -0.503 0.621 0.324 RESID 146 (S): -4.871 0.173 ----- -0.288 0.426 -0.527 RESID 147 (T): -3.272 -0.125 ----- 0.354 0.518 -0.435 RESID 148 (F): -1.177 -0.324 ----- 1.881 -0.727 -0.595 RESID 149 (V): -2.930 -0.026 ----- 1.161 -0.397 -0.470 RESID 150 (I): -1.287 0.014 ----- 0.476 2.267 -0.081 RESID 151 (S): -2.303 0.028 ----- 0.204 2.100 -0.476 RESID 152 (S): ----- -0.227 ----- 2.259 -0.457 ----- RESID 153 (Q): 0.065 -0.040 ----- -1.425 0.417 -0.264 RESID 154 (T): ----- 0.265 ----- -0.736 1.320 ----- RESID 155 (S): -0.697 -0.113 ----- 0.230 0.604 -0.111 RESID 156 (V): -1.381 -0.401 ----- -0.022 -0.965 0.034 RESID 157 (Q): -1.647 -0.312 ----- -0.107 -0.418 -0.052 RESID 158 (M): 1.558 -0.170 ----- 0.511 -1.620 0.496 RESID 159 (G): -0.279 ----- ----- 0.607 ----- -0.177 DATA CS_STAT_INFO N RMS: 3.230 ppm Count: 150 Average Difference: 0.344 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 166 Average Difference: 0.079 +/- 0.229 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: 1.106 ppm Count: 159 Average Difference: -0.602 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.913 ppm Count: 151 Average Difference: -0.286 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 150 Average Difference: -0.117 +/- 0.509 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.111 0.306 RESID 1 (S): CA 58.904 58.904 58.516 0.388 RESID 1 (S): CB 64.069 64.069 63.560 0.509 RESID 2 (G): N 110.955 110.955 107.426 3.529 RESID 2 (G): CA 45.689 45.689 45.024 0.665 RESID 2 (G): H 8.620 8.620 8.264 0.356 RESID 3 (S): N 116.638 116.638 119.175 -2.537 RESID 3 (S): HA 4.495 4.495 4.244 0.251 RESID 3 (S): CA 58.386 58.386 58.050 0.336 RESID 3 (S): CB 64.877 64.877 64.502 0.375 RESID 3 (S): H 8.459 8.459 8.243 0.216 RESID 4 (L): N 123.760 123.760 127.621 -3.861 RESID 4 (L): HA 4.094 4.094 4.214 -0.120 RESID 4 (L): CA 58.973 58.973 57.324 1.649 RESID 4 (L): CB 41.594 41.594 41.903 -0.309 RESID 4 (L): H 8.700 8.700 8.692 0.008 RESID 5 (G): N 126.963 126.963 105.898 21.065 RESID 5 (G): CA 46.887 46.887 47.043 -0.156 RESID 5 (G): H 8.814 8.814 8.000 0.814 RESID 6 (D): N 125.167 125.167 123.355 1.812 RESID 6 (D): HA 4.369 4.369 4.521 -0.152 RESID 6 (D): CA 57.972 57.972 57.937 0.035 RESID 6 (D): CB 40.957 40.957 41.305 -0.348 RESID 6 (D): H 8.119 8.119 7.656 0.463 RESID 7 (Q): N 119.521 119.521 119.747 -0.226 RESID 7 (Q): HA 4.160 4.160 4.095 0.065 RESID 7 (Q): CA 59.404 59.404 59.090 0.314 RESID 7 (Q): CB 29.199 29.199 29.093 0.106 RESID 7 (Q): H 8.398 8.398 7.984 0.414 RESID 8 (L): N 121.234 121.234 119.924 1.310 RESID 8 (L): HA 3.801 3.801 3.884 -0.083 RESID 8 (L): CA 57.722 57.722 58.315 -0.593 RESID 8 (L): CB 42.403 42.403 41.290 1.113 RESID 8 (L): H 9.087 9.087 8.323 0.764 RESID 9 (T): N 116.094 116.094 112.423 3.671 RESID 9 (T): HA 3.513 3.513 3.933 -0.420 RESID 9 (T): CA 68.886 68.886 66.229 2.657 RESID 9 (T): CB 67.968 67.968 68.423 -0.455 RESID 9 (T): H 8.188 8.188 8.008 0.180 RESID 10 (S): N 115.044 115.044 118.818 -3.774 RESID 10 (S): HA 4.154 4.154 4.086 0.068 RESID 10 (S): CA 61.898 61.898 62.918 -1.020 RESID 10 (S): CB 62.900 62.900 63.088 -0.188 RESID 10 (S): H 7.801 7.801 8.409 -0.608 RESID 11 (T): N 119.022 119.022 118.726 0.296 RESID 11 (T): HA 3.920 3.920 3.972 -0.052 RESID 11 (T): CA 67.747 67.747 66.655 1.092 RESID 11 (T): CB 68.804 68.804 68.571 0.233 RESID 11 (T): H 8.147 8.147 8.136 0.011 RESID 12 (L): N 120.609 120.609 122.707 -2.098 RESID 12 (L): HA 3.890 3.890 3.897 -0.007 RESID 12 (L): CA 58.265 58.265 58.155 0.110 RESID 12 (L): CB 42.598 42.598 41.504 1.094 RESID 12 (L): H 8.368 8.368 8.450 -0.082 RESID 13 (A): N 119.231 119.231 120.556 -1.325 RESID 13 (A): HA 3.816 3.816 3.999 -0.183 RESID 13 (A): CA 55.729 55.729 55.059 0.670 RESID 13 (A): CB 17.422 17.422 18.072 -0.650 RESID 13 (A): H 8.755 8.755 8.606 0.149 RESID 14 (S): N 116.251 116.251 115.918 0.333 RESID 14 (S): HA 4.052 4.052 4.096 -0.044 RESID 14 (S): CA 62.079 62.079 62.285 -0.207 RESID 14 (S): CB 63.111 63.111 62.974 0.137 RESID 14 (S): H 8.318 8.318 7.760 0.558 RESID 15 (A): N 121.629 121.629 123.687 -2.058 RESID 15 (A): HA 4.166 4.166 4.082 0.084 RESID 15 (A): CA 54.918 54.918 54.755 0.163 RESID 15 (A): CB 18.397 18.397 18.563 -0.166 RESID 15 (A): H 7.943 7.943 8.239 -0.296 RESID 16 (L): N 112.541 112.541 117.582 -5.041 RESID 16 (L): HA 3.885 3.885 4.130 -0.245 RESID 16 (L): CA 57.731 57.731 56.915 0.816 RESID 16 (L): CB 42.208 42.208 41.613 0.595 RESID 16 (L): H 8.083 8.083 8.148 -0.065 RESID 17 (T): N 116.527 116.527 113.812 2.715 RESID 17 (T): HA 3.388 3.388 4.191 -0.803 RESID 17 (T): CA 67.972 67.972 65.655 2.317 RESID 17 (T): CB 68.860 68.860 69.061 -0.201 RESID 17 (T): H 8.044 8.044 7.739 0.305 RESID 18 (K): N 115.841 115.841 117.992 -2.151 RESID 18 (K): HA 4.142 4.142 4.506 -0.364 RESID 18 (K): CA 56.859 56.859 55.125 1.734 RESID 18 (K): CB 34.271 34.271 32.672 1.599 RESID 18 (K): H 6.810 6.810 7.388 -0.578 RESID 19 (T): N 108.482 108.482 113.250 -4.768 RESID 19 (T): HA 4.088 4.088 4.797 -0.709 RESID 19 (T): CA 61.656 61.656 60.321 1.335 RESID 19 (T): CB 70.168 70.168 71.514 -1.346 RESID 19 (T): H 7.419 7.419 7.136 0.283 RESID 20 (N): N 126.031 126.031 125.376 0.655 RESID 20 (N): HA 4.304 4.304 4.322 -0.018 RESID 20 (N): CA 57.247 57.247 56.679 0.568 RESID 20 (N): CB 39.033 39.033 37.823 1.210 RESID 20 (N): H 11.715 11.715 9.012 2.703 RESID 21 (T): N 119.223 119.223 117.001 2.222 RESID 21 (T): HA 3.723 3.723 4.063 -0.340 RESID 21 (T): CA 68.803 68.803 66.387 2.416 RESID 21 (T): CB 70.168 70.168 68.819 1.349 RESID 21 (T): H 10.495 10.495 9.181 1.314 RESID 22 (L): N 119.484 119.484 120.786 -1.302 RESID 22 (L): HA 3.920 3.920 4.363 -0.443 RESID 22 (L): CA 57.360 57.360 56.486 0.874 RESID 22 (L): CB 40.983 40.983 41.774 -0.791 RESID 22 (L): H 7.908 7.908 8.307 -0.399 RESID 23 (K): N 121.033 121.033 120.177 0.856 RESID 23 (K): HA 3.843 3.843 3.947 -0.104 RESID 23 (K): CA 61.078 61.078 59.993 1.085 RESID 23 (K): CB 32.210 32.210 32.047 0.163 RESID 23 (K): H 7.968 7.968 8.422 -0.454 RESID 24 (A): N 121.376 121.376 121.704 -0.328 RESID 24 (A): HA 4.118 4.118 4.073 0.045 RESID 24 (A): CA 54.892 54.892 55.333 -0.441 RESID 24 (A): CB 18.564 18.564 18.482 0.082 RESID 24 (A): H 8.239 8.239 8.283 -0.044 RESID 25 (V): N 118.009 118.009 114.218 3.791 RESID 25 (V): HA 3.244 3.244 3.556 -0.312 RESID 25 (V): CA 67.420 67.420 65.744 1.676 RESID 25 (V): CB 31.904 31.904 31.611 0.293 RESID 25 (V): H 7.972 7.972 7.391 0.581 RESID 26 (S): N 113.107 113.107 116.585 -3.478 RESID 26 (S): HA 3.645 3.645 3.862 -0.217 RESID 26 (S): CA 62.157 62.157 61.345 0.812 RESID 26 (S): CB 63.206 63.206 63.177 0.029 RESID 26 (S): H 8.092 8.092 7.991 0.101 RESID 27 (A): N 122.069 122.069 123.182 -1.113 RESID 27 (A): HA 4.178 4.178 4.239 -0.061 RESID 27 (A): CA 54.504 54.504 54.348 0.156 RESID 27 (A): CB 18.676 18.676 18.557 0.119 RESID 27 (A): H 8.224 8.224 8.043 0.181 RESID 28 (S): N 111.990 111.990 113.373 -1.383 RESID 28 (S): HA 4.298 4.298 4.318 -0.020 RESID 28 (S): CA 60.051 60.051 59.689 0.362 RESID 28 (S): CB 64.376 64.376 63.726 0.650 RESID 28 (S): H 7.441 7.441 7.484 -0.043 RESID 29 (K): N 116.653 116.653 119.765 -3.112 RESID 29 (K): HA 4.010 4.010 4.079 -0.069 RESID 29 (K): CA 56.859 56.859 56.539 0.320 RESID 29 (K): CB 30.957 30.957 31.265 -0.308 RESID 29 (K): H 7.725 7.725 7.443 0.282 RESID 30 (P): HA 4.501 4.501 4.421 0.080 RESID 30 (P): CA 62.709 62.709 63.867 -1.158 RESID 30 (P): CB 30.906 30.906 32.215 -1.309 RESID 31 (S): N 115.595 115.595 111.203 4.392 RESID 31 (S): HA 4.286 4.286 4.511 -0.225 RESID 31 (S): CA 57.739 57.739 57.460 0.279 RESID 31 (S): CB 64.515 64.515 64.531 -0.017 RESID 31 (S): H 8.349 8.349 7.779 0.570 RESID 32 (A): N 124.266 124.266 126.311 -2.045 RESID 32 (A): HA 4.351 4.351 4.085 0.266 RESID 32 (A): CA 55.772 55.772 54.272 1.500 RESID 32 (A): CB 18.954 18.954 18.793 0.161 RESID 32 (A): H 9.039 9.039 8.876 0.163 RESID 33 (N): N 111.722 111.722 117.213 -5.491 RESID 33 (N): HA 4.274 4.274 4.448 -0.174 RESID 33 (N): CA 56.402 56.402 56.003 0.399 RESID 33 (N): CB 37.780 37.780 37.848 -0.068 RESID 33 (N): H 8.301 8.301 8.585 -0.284 RESID 34 (V): N 123.804 123.804 116.186 7.618 RESID 34 (V): HA 3.166 3.166 3.664 -0.498 RESID 34 (V): CA 66.634 66.634 64.484 2.150 RESID 34 (V): CB 31.347 31.347 31.099 0.248 RESID 34 (V): H 7.376 7.376 7.222 0.154 RESID 35 (A): N 122.314 122.314 123.292 -0.978 RESID 35 (A): HA 3.591 3.591 3.899 -0.308 RESID 35 (A): CA 56.255 56.255 55.440 0.815 RESID 35 (A): CB 18.063 18.063 18.383 -0.320 RESID 35 (A): H 8.558 8.558 8.428 0.130 RESID 36 (V): N 115.595 115.595 117.997 -2.402 RESID 36 (V): HA 3.316 3.316 3.686 -0.370 RESID 36 (V): CA 67.756 67.756 66.654 1.102 RESID 36 (V): CB 32.099 32.099 31.225 0.874 RESID 36 (V): H 8.507 8.507 7.568 0.939 RESID 37 (A): N 126.247 126.247 123.570 2.677 RESID 37 (A): HA 4.040 4.040 4.235 -0.195 RESID 37 (A): CA 56.048 56.048 54.894 1.154 RESID 37 (A): CB 18.091 18.091 18.613 -0.522 RESID 37 (A): H 7.801 7.801 7.332 0.469 RESID 38 (I): N 118.344 118.344 119.194 -0.850 RESID 38 (I): HA 3.561 3.561 3.777 -0.216 RESID 38 (I): CA 66.263 66.263 65.762 0.501 RESID 38 (I): CB 39.395 39.395 38.248 1.147 RESID 38 (I): H 8.305 8.305 8.066 0.239 RESID 39 (V): N 117.264 117.264 120.252 -2.988 RESID 39 (V): HA 3.573 3.573 3.698 -0.125 RESID 39 (V): CA 67.074 67.074 66.271 0.803 RESID 39 (V): CB 32.127 32.127 31.893 0.234 RESID 39 (V): H 8.331 8.331 8.247 0.084 RESID 40 (T): N 112.303 112.303 114.193 -1.890 RESID 40 (T): HA 3.831 3.831 3.940 -0.109 RESID 40 (T): CA 67.152 67.152 67.106 0.046 RESID 40 (T): CB 68.776 68.776 68.325 0.451 RESID 40 (T): H 9.029 9.029 8.197 0.832 RESID 41 (S): N 117.085 117.085 118.616 -1.531 RESID 41 (S): HA 4.274 4.274 4.120 0.154 RESID 41 (S): CA 62.182 62.182 63.004 -0.822 RESID 41 (S): CB 63.067 63.067 62.883 0.184 RESID 41 (S): H 7.599 7.599 7.796 -0.197 RESID 42 (G): N 107.258 107.258 109.125 -1.867 RESID 42 (G): CA 47.917 47.917 46.711 1.206 RESID 42 (G): H 7.599 7.599 7.642 -0.043 RESID 43 (L): N 122.262 122.262 122.866 -0.604 RESID 43 (L): HA 3.914 3.914 3.933 -0.019 RESID 43 (L): CA 57.782 57.782 57.849 -0.067 RESID 43 (L): CB 42.876 42.876 41.786 1.090 RESID 43 (L): H 8.595 8.595 8.217 0.378 RESID 44 (K): N 118.851 118.851 119.331 -0.480 RESID 44 (K): HA 3.855 3.855 4.045 -0.190 RESID 44 (K): CA 60.604 60.604 59.724 0.880 RESID 44 (K): CB 32.322 32.322 32.206 0.116 RESID 44 (K): H 8.589 8.589 8.351 0.238 RESID 45 (K): N 118.322 118.322 119.968 -1.646 RESID 45 (K): HA 4.160 4.160 4.054 0.106 RESID 45 (K): CA 58.326 58.326 58.875 -0.549 RESID 45 (K): CB 32.492 32.492 32.247 0.245 RESID 45 (K): H 7.189 7.189 7.664 -0.475 RESID 46 (A): N 121.301 121.301 122.133 -0.832 RESID 46 (A): HA 3.831 3.831 4.095 -0.264 RESID 46 (A): CA 55.539 55.539 55.002 0.537 RESID 46 (A): CB 20.152 20.152 18.516 1.636 RESID 46 (A): H 8.060 8.060 8.002 0.058 RESID 47 (L): N 116.206 116.206 117.128 -0.922 RESID 47 (L): HA 3.902 3.902 4.013 -0.111 RESID 47 (L): CA 57.929 57.929 57.358 0.571 RESID 47 (L): CB 40.426 40.426 41.651 -1.225 RESID 47 (L): H 9.045 9.045 8.316 0.729 RESID 48 (G): N 106.001 106.001 106.544 -0.543 RESID 48 (G): CA 46.859 46.859 46.865 -0.006 RESID 48 (G): H 7.739 7.739 8.247 -0.508 RESID 49 (A): N 125.570 125.570 123.427 2.143 RESID 49 (A): HA 4.178 4.178 4.361 -0.183 RESID 49 (A): CA 54.573 54.573 53.527 1.046 RESID 49 (A): CB 18.369 18.369 18.888 -0.519 RESID 49 (A): H 7.763 7.763 7.771 -0.008 RESID 50 (L): N 116.176 116.176 118.004 -1.828 RESID 50 (L): HA 4.178 4.178 4.333 -0.155 RESID 50 (L): CA 54.961 54.961 54.263 0.698 RESID 50 (L): CB 44.213 44.213 42.054 2.159 RESID 50 (L): H 7.519 7.519 7.209 0.310 RESID 51 (R): N 115.327 115.327 115.064 0.263 RESID 51 (R): HA 3.920 3.920 3.914 0.006 RESID 51 (R): CA 56.894 56.894 56.722 0.172 RESID 51 (R): CB 27.559 27.559 26.816 0.744 RESID 51 (R): H 7.782 7.782 7.416 0.366 RESID 52 (I): N 118.612 118.612 118.739 -0.127 RESID 52 (I): HA 4.052 4.052 3.950 0.102 RESID 52 (I): CA 59.465 59.465 60.167 -0.702 RESID 52 (I): CB 36.778 36.778 37.135 -0.357 RESID 52 (I): H 7.381 7.381 7.958 -0.577 RESID 53 (N): N 124.728 124.728 124.879 -0.151 RESID 53 (N): HA 4.435 4.435 4.495 -0.060 RESID 53 (N): CA 54.219 54.219 53.762 0.457 RESID 53 (N): CB 39.897 39.897 40.008 -0.111 RESID 53 (N): H 8.503 8.503 8.682 -0.179 RESID 54 (A): HA 4.064 4.064 4.060 0.004 RESID 54 (A): CA 55.772 55.772 54.656 1.116 RESID 54 (A): CB 18.926 18.926 19.055 -0.129 RESID 55 (G): N 108.675 108.675 106.722 1.953 RESID 55 (G): CA 47.165 47.165 47.136 0.029 RESID 55 (G): H 8.479 8.479 8.801 -0.322 RESID 56 (V): N 124.251 124.251 120.750 3.501 RESID 56 (V): HA 3.687 3.687 3.841 -0.154 RESID 56 (V): CA 66.160 66.160 64.051 2.109 RESID 56 (V): CB 31.598 31.598 31.622 -0.024 RESID 56 (V): H 8.035 8.035 7.687 0.348 RESID 57 (S): N 115.290 115.290 114.396 0.894 RESID 57 (S): HA 3.992 3.992 4.128 -0.136 RESID 57 (S): CA 62.881 62.881 60.911 1.970 RESID 57 (S): CB 62.733 62.733 62.658 0.075 RESID 57 (S): H 8.551 8.551 8.529 0.022 RESID 58 (S): N 117.711 117.711 117.614 0.097 RESID 58 (S): HA 4.238 4.238 4.295 -0.057 RESID 58 (S): CA 61.656 61.656 60.850 0.806 RESID 58 (S): CB 62.800 62.800 63.395 -0.595 RESID 58 (S): H 8.176 8.176 7.780 0.396 RESID 59 (Q): N 122.746 122.746 121.740 1.006 RESID 59 (Q): HA 4.046 4.046 4.116 -0.070 RESID 59 (Q): CA 59.249 59.249 58.317 0.932 RESID 59 (Q): CB 28.980 28.980 28.507 0.473 RESID 59 (Q): H 7.737 7.737 7.622 0.115 RESID 60 (L): N 121.748 121.748 121.721 0.027 RESID 60 (L): HA 3.980 3.980 4.129 -0.149 RESID 60 (L): CA 60.483 60.483 58.352 2.131 RESID 60 (L): CB 43.378 43.378 42.239 1.139 RESID 60 (L): H 8.804 8.804 8.229 0.575 RESID 61 (T): N 114.366 114.366 113.685 0.681 RESID 61 (T): HA 3.675 3.675 4.012 -0.337 RESID 61 (T): CA 67.713 67.713 66.720 0.993 RESID 61 (T): CB 67.968 67.968 68.332 -0.364 RESID 61 (T): H 8.654 8.654 7.710 0.945 RESID 62 (S): N 119.141 119.141 119.794 -0.653 RESID 62 (S): HA 4.232 4.232 4.335 -0.103 RESID 62 (S): CA 62.217 62.217 62.027 0.190 RESID 62 (S): CB 62.900 62.900 63.037 -0.137 RESID 62 (S): H 8.161 8.161 7.604 0.557 RESID 63 (A): N 124.393 124.393 124.741 -0.348 RESID 63 (A): HA 4.178 4.178 4.016 0.162 RESID 63 (A): CA 55.418 55.418 55.015 0.403 RESID 63 (A): CB 19.066 19.066 18.369 0.697 RESID 63 (A): H 7.921 7.921 8.334 -0.413 RESID 64 (V): N 118.888 118.888 118.891 -0.003 RESID 64 (V): HA 3.765 3.765 3.730 0.035 RESID 64 (V): CA 66.419 66.419 65.665 0.754 RESID 64 (V): CB 31.966 31.966 30.981 0.985 RESID 64 (V): H 8.548 8.548 8.379 0.169 RESID 65 (S): N 115.469 115.469 114.545 0.924 RESID 65 (S): HA 3.920 3.920 4.071 -0.151 RESID 65 (S): CA 63.235 63.235 61.923 1.312 RESID 65 (S): CB 63.291 63.291 62.715 0.576 RESID 65 (S): H 8.360 8.360 8.092 0.268 RESID 66 (Q): N 118.918 118.918 122.910 -3.992 RESID 66 (Q): HA 3.938 3.938 4.025 -0.087 RESID 66 (Q): CA 58.844 58.844 58.926 -0.082 RESID 66 (Q): CB 28.810 28.810 28.514 0.296 RESID 66 (Q): H 7.676 7.676 7.641 0.035 RESID 67 (A): N 120.720 120.720 121.414 -0.694 RESID 67 (A): HA 4.154 4.154 4.055 0.099 RESID 67 (A): CA 55.323 55.323 54.916 0.407 RESID 67 (A): CB 19.483 19.483 18.472 1.011 RESID 67 (A): H 7.390 7.390 7.708 -0.318 RESID 68 (V): N 119.335 119.335 116.971 2.364 RESID 68 (V): HA 3.447 3.447 3.547 -0.100 RESID 68 (V): CA 66.591 66.591 65.808 0.783 RESID 68 (V): CB 31.514 31.514 31.780 -0.266 RESID 68 (V): H 9.069 9.069 8.064 1.005 RESID 69 (A): N 122.568 122.568 119.150 3.418 RESID 69 (A): HA 3.962 3.962 4.303 -0.341 RESID 69 (A): CA 54.512 54.512 53.516 0.996 RESID 69 (A): CB 18.035 18.035 18.610 -0.575 RESID 69 (A): H 8.370 8.370 7.628 0.742 RESID 70 (N): N 113.242 113.242 116.379 -3.137 RESID 70 (N): HA 4.651 4.651 4.707 -0.056 RESID 70 (N): CA 52.994 52.994 53.942 -0.948 RESID 70 (N): CB 39.897 39.897 39.348 0.549 RESID 70 (N): H 6.987 6.987 7.559 -0.572 RESID 71 (V): N 122.456 122.456 120.390 2.066 RESID 71 (V): HA 3.591 3.591 3.649 -0.058 RESID 71 (V): CA 63.037 63.037 63.712 -0.675 RESID 71 (V): CB 31.598 31.598 31.946 -0.348 RESID 71 (V): H 7.284 7.284 7.504 -0.220 RESID 72 (R): N 108.757 108.757 115.620 -6.863 RESID 72 (R): HA 4.387 4.387 4.025 0.362 RESID 72 (R): CA 54.487 54.487 55.888 -1.401 RESID 72 (R): CB 29.840 29.840 29.443 0.397 RESID 72 (R): H 8.700 8.700 8.017 0.683 RESID 73 (P): HA 4.399 4.399 4.780 -0.381 RESID 73 (P): CA 64.339 64.339 62.940 1.399 RESID 73 (P): CB 32.043 32.043 32.325 -0.282 RESID 74 (G): N 111.647 111.647 110.976 0.671 RESID 74 (G): CA 45.188 45.188 45.065 0.124 RESID 74 (G): H 9.447 9.447 8.767 0.680 RESID 75 (S): N 116.057 116.057 116.386 -0.329 RESID 75 (S): HA 4.477 4.477 4.720 -0.243 RESID 75 (S): CA 60.509 60.509 56.934 3.575 RESID 75 (S): CB 64.710 64.710 65.243 -0.533 RESID 75 (S): H 7.600 7.600 7.979 -0.379 RESID 76 (S): N 118.456 118.456 118.330 0.126 RESID 76 (S): HA 4.693 4.693 4.523 0.170 RESID 76 (S): CA 57.247 57.247 57.234 0.013 RESID 76 (S): CB 63.011 63.011 63.622 -0.611 RESID 76 (S): H 8.726 8.726 8.783 -0.057 RESID 77 (P): HA 4.262 4.262 4.405 -0.143 RESID 77 (P): CA 66.565 66.565 64.563 2.002 RESID 77 (P): CB 32.350 32.350 31.924 0.426 RESID 78 (A): N 117.189 117.189 121.505 -4.316 RESID 78 (A): HA 4.513 4.513 4.278 0.235 RESID 78 (A): CA 54.590 54.590 54.553 0.036 RESID 78 (A): CB 18.982 18.982 18.568 0.414 RESID 78 (A): H 8.085 8.085 8.301 -0.216 RESID 79 (V): N 119.946 119.946 116.207 3.739 RESID 79 (V): HA 3.609 3.609 3.730 -0.121 RESID 79 (V): CA 66.307 66.307 65.530 0.777 RESID 79 (V): CB 31.820 31.820 30.307 1.513 RESID 79 (V): H 7.741 7.741 7.557 0.184 RESID 80 (Y): N 117.577 117.577 120.467 -2.890 RESID 80 (Y): HA 3.867 3.867 4.115 -0.248 RESID 80 (Y): CA 63.675 63.675 62.291 1.384 RESID 80 (Y): CB 39.924 39.924 37.853 2.071 RESID 80 (Y): H 7.207 7.207 7.567 -0.360 RESID 81 (A): N 118.761 118.761 119.569 -0.808 RESID 81 (A): HA 3.711 3.711 3.950 -0.239 RESID 81 (A): CA 55.781 55.781 54.782 0.999 RESID 81 (A): CB 20.792 20.792 18.449 2.343 RESID 81 (A): H 8.962 8.962 7.939 1.023 RESID 82 (K): N 117.778 117.778 119.840 -2.062 RESID 82 (K): HA 3.807 3.807 4.093 -0.286 RESID 82 (K): CA 60.155 60.155 58.238 1.917 RESID 82 (K): CB 32.322 32.322 32.148 0.174 RESID 82 (K): H 7.727 7.727 7.776 -0.049 RESID 83 (A): N 120.810 120.810 120.285 0.525 RESID 83 (A): HA 4.022 4.022 4.239 -0.217 RESID 83 (A): CA 54.366 54.366 54.609 -0.243 RESID 83 (A): CB 18.453 18.453 18.237 0.216 RESID 83 (A): H 7.182 7.182 8.078 -0.896 RESID 84 (I): N 109.964 109.964 114.072 -4.108 RESID 84 (I): HA 3.861 3.861 3.984 -0.123 RESID 84 (I): CA 63.373 63.373 61.944 1.429 RESID 84 (I): CB 40.342 40.342 38.680 1.662 RESID 84 (I): H 7.109 7.109 7.125 -0.016 RESID 85 (A): N 120.162 120.162 121.086 -0.924 RESID 85 (A): HA 3.777 3.777 4.341 -0.564 RESID 85 (A): CA 55.789 55.789 54.026 1.763 RESID 85 (A): CB 20.931 20.931 19.692 1.239 RESID 85 (A): H 8.770 8.770 7.564 1.206 RESID 86 (A): N 116.824 116.824 123.097 -6.273 RESID 86 (A): HA 4.310 4.310 4.084 0.226 RESID 86 (A): CA 56.756 56.756 56.697 0.059 RESID 86 (A): CB 15.417 15.417 16.383 -0.966 RESID 86 (A): H 8.513 8.513 8.527 -0.014 RESID 87 (P): HA 4.405 4.405 4.341 0.064 RESID 87 (P): CA 65.185 65.185 64.855 0.330 RESID 87 (P): CB 30.734 30.734 31.530 -0.796 RESID 88 (S): N 108.653 108.653 114.443 -5.790 RESID 88 (S): HA 3.861 3.861 4.342 -0.481 RESID 88 (S): CA 62.735 62.735 61.153 1.582 RESID 88 (S): CB 63.039 63.039 63.062 -0.023 RESID 88 (S): H 6.474 6.474 7.238 -0.764 RESID 89 (V): N 120.951 120.951 120.743 0.208 RESID 89 (V): HA 3.226 3.226 3.730 -0.504 RESID 89 (V): CA 67.644 67.644 65.727 1.917 RESID 89 (V): CB 30.929 30.929 31.104 -0.174 RESID 89 (V): H 8.220 8.220 8.479 -0.259 RESID 90 (Q): N 117.435 117.435 119.197 -1.762 RESID 90 (Q): HA 3.873 3.873 3.980 -0.107 RESID 90 (Q): CA 59.818 59.818 58.832 0.986 RESID 90 (Q): CB 28.256 28.256 28.447 -0.191 RESID 90 (Q): H 7.922 7.922 8.032 -0.110 RESID 91 (I): N 117.875 117.875 120.083 -2.208 RESID 91 (I): HA 4.052 4.052 3.935 0.117 RESID 91 (I): CA 63.201 63.201 64.141 -0.940 RESID 91 (I): CB 37.613 37.613 38.450 -0.837 RESID 91 (I): H 7.532 7.532 7.339 0.193 RESID 92 (L): N 123.357 123.357 120.628 2.729 RESID 92 (L): HA 3.807 3.807 4.000 -0.193 RESID 92 (L): CA 59.171 59.171 58.369 0.802 RESID 92 (L): CB 41.205 41.205 41.897 -0.692 RESID 92 (L): H 8.481 8.481 8.297 0.184 RESID 93 (V): N 118.180 118.180 118.323 -0.143 RESID 93 (V): HA 3.873 3.873 3.806 0.067 RESID 93 (V): CA 66.496 66.496 64.572 1.924 RESID 93 (V): CB 31.765 31.765 31.812 -0.047 RESID 93 (V): H 8.777 8.777 8.239 0.538 RESID 94 (S): N 118.471 118.471 114.266 4.205 RESID 94 (S): HA 4.226 4.226 4.451 -0.225 RESID 94 (S): CA 62.390 62.390 60.753 1.637 RESID 94 (S): CB 62.733 62.733 63.377 -0.644 RESID 94 (S): H 8.660 8.660 7.670 0.990 RESID 95 (S): N 112.698 112.698 115.289 -2.591 RESID 95 (S): HA 4.441 4.441 4.575 -0.134 RESID 95 (S): CA 59.301 59.301 58.330 0.971 RESID 95 (S): CB 65.935 65.935 64.210 1.725 RESID 95 (S): H 8.048 8.048 7.729 0.319 RESID 96 (G): N 110.277 110.277 110.444 -0.167 RESID 96 (G): CA 45.968 45.968 46.039 -0.071 RESID 96 (G): H 7.955 7.955 7.347 0.608 RESID 97 (S): N 115.595 115.595 115.336 0.259 RESID 97 (S): HA 4.292 4.292 4.180 0.112 RESID 97 (S): CA 61.535 61.535 60.553 0.982 RESID 97 (S): CB 64.042 64.042 63.754 0.288 RESID 97 (S): H 8.216 8.216 7.998 0.218 RESID 98 (V): N 116.579 116.579 115.476 1.103 RESID 98 (V): HA 4.884 4.884 4.412 0.472 RESID 98 (V): CA 59.111 59.111 60.729 -1.618 RESID 98 (V): CB 35.051 35.051 34.505 0.546 RESID 98 (V): H 7.288 7.288 7.374 -0.086 RESID 99 (N): N 123.722 123.722 123.019 0.703 RESID 99 (N): HA 4.627 4.627 4.847 -0.220 RESID 99 (N): CA 51.838 51.838 51.565 0.273 RESID 99 (N): CB 40.676 40.676 40.520 0.156 RESID 99 (N): H 9.179 9.179 8.421 0.758 RESID 100 (N): N 115.148 115.148 118.464 -3.316 RESID 100 (N): HA 4.292 4.292 4.677 -0.385 RESID 100 (N): CA 56.894 56.894 53.708 3.187 RESID 100 (N): CB 38.281 38.281 37.163 1.118 RESID 100 (N): H 8.667 8.667 8.709 -0.042 RESID 101 (N): N 115.201 115.201 116.949 -1.748 RESID 101 (N): HA 4.711 4.711 4.679 0.032 RESID 101 (N): CA 55.306 55.306 55.148 0.158 RESID 101 (N): CB 39.256 39.256 39.571 -0.315 RESID 101 (N): H 8.471 8.471 8.419 0.052 RESID 102 (N): N 116.780 116.780 118.842 -2.062 RESID 102 (N): HA 5.124 5.124 4.856 0.268 RESID 102 (N): CA 51.950 51.950 53.767 -1.817 RESID 102 (N): CB 39.089 39.089 39.872 -0.783 RESID 102 (N): H 7.854 7.854 7.999 -0.145 RESID 103 (A): N 121.808 121.808 123.665 -1.857 RESID 103 (A): HA 3.747 3.747 3.931 -0.184 RESID 103 (A): CA 57.058 57.058 55.652 1.406 RESID 103 (A): CB 19.511 19.511 18.386 1.125 RESID 103 (A): H 7.447 7.447 7.855 -0.408 RESID 104 (K): N 114.873 114.873 117.439 -2.566 RESID 104 (K): HA 3.992 3.992 4.208 -0.216 RESID 104 (K): CA 60.284 60.284 59.354 0.930 RESID 104 (K): CB 32.322 32.322 31.829 0.493 RESID 104 (K): H 8.344 8.344 8.358 -0.014 RESID 105 (Q): N 120.720 120.720 119.644 1.076 RESID 105 (Q): HA 4.094 4.094 4.182 -0.088 RESID 105 (Q): CA 59.137 59.137 59.044 0.093 RESID 105 (Q): CB 28.339 28.339 28.635 -0.296 RESID 105 (Q): H 7.892 7.892 7.439 0.453 RESID 106 (V): N 120.556 120.556 120.311 0.245 RESID 106 (V): HA 3.567 3.567 3.794 -0.227 RESID 106 (V): CA 66.496 66.496 64.971 1.525 RESID 106 (V): CB 31.848 31.848 31.385 0.463 RESID 106 (V): H 8.693 8.693 8.718 -0.025 RESID 107 (A): N 119.655 119.655 121.427 -1.772 RESID 107 (A): HA 3.813 3.813 3.986 -0.173 RESID 107 (A): CA 55.884 55.884 55.475 0.409 RESID 107 (A): CB 18.174 18.174 18.104 0.070 RESID 107 (A): H 8.750 8.750 8.053 0.697 RESID 108 (S): N 115.469 115.469 114.461 1.008 RESID 108 (S): HA 4.304 4.304 4.248 0.056 RESID 108 (S): CA 61.950 61.950 61.861 0.089 RESID 108 (S): CB 63.290 63.290 63.199 0.091 RESID 108 (S): H 8.162 8.162 7.774 0.388 RESID 109 (T): N 119.201 119.201 119.918 -0.717 RESID 109 (T): HA 4.052 4.052 4.157 -0.105 RESID 109 (T): CA 67.195 67.195 66.204 0.991 RESID 109 (T): CB 68.832 68.832 68.817 0.015 RESID 109 (T): H 8.218 8.218 8.077 0.141 RESID 110 (L): N 122.329 122.329 123.752 -1.423 RESID 110 (L): HA 3.920 3.920 3.918 0.002 RESID 110 (L): CA 59.025 59.025 59.201 -0.176 RESID 110 (L): CB 43.211 43.211 41.910 1.300 RESID 110 (L): H 9.083 9.083 8.479 0.604 RESID 111 (S): N 113.018 113.018 114.035 -1.017 RESID 111 (S): HA 3.747 3.747 4.067 -0.320 RESID 111 (S): CA 63.848 63.848 62.580 1.268 RESID 111 (S): CB 63.958 63.958 62.626 1.332 RESID 111 (S): H 8.052 8.052 7.809 0.243 RESID 112 (E): N 122.329 122.329 123.295 -0.966 RESID 112 (E): HA 3.741 3.741 3.890 -0.149 RESID 112 (E): CA 60.431 60.431 59.737 0.694 RESID 112 (E): CB 29.199 29.199 29.517 -0.319 RESID 112 (E): H 8.358 8.358 7.939 0.419 RESID 113 (N): N 113.629 113.629 118.075 -4.446 RESID 113 (N): HA 4.375 4.375 4.550 -0.175 RESID 113 (N): CA 57.523 57.523 56.406 1.117 RESID 113 (N): CB 40.788 40.788 39.043 1.745 RESID 113 (N): H 7.265 7.265 8.323 -1.058 RESID 114 (L): N 118.054 118.054 123.087 -5.033 RESID 114 (L): HA 3.944 3.944 4.076 -0.132 RESID 114 (L): CA 58.619 58.619 58.441 0.178 RESID 114 (L): CB 43.489 43.489 42.113 1.376 RESID 114 (L): H 8.417 8.417 8.632 -0.215 RESID 115 (V): N 115.990 115.990 118.662 -2.672 RESID 115 (V): HA 3.561 3.561 3.575 -0.014 RESID 115 (V): CA 67.730 67.730 67.114 0.616 RESID 115 (V): CB 31.820 31.820 31.272 0.548 RESID 115 (V): H 8.051 8.051 8.569 -0.518 RESID 116 (R): N 116.541 116.541 120.385 -3.844 RESID 116 (R): HA 3.771 3.771 3.878 -0.107 RESID 116 (R): CA 60.552 60.552 60.074 0.478 RESID 116 (R): CB 30.790 30.790 30.001 0.789 RESID 116 (R): H 7.799 7.799 7.627 0.172 RESID 117 (E): N 116.013 116.013 119.231 -3.218 RESID 117 (E): HA 4.627 4.627 4.160 0.467 RESID 117 (E): CA 57.593 57.593 58.907 -1.314 RESID 117 (E): CB 28.952 28.952 29.186 -0.234 RESID 117 (E): H 8.089 8.089 8.161 -0.072 RESID 118 (M): N 120.497 120.497 120.041 0.456 RESID 118 (M): HA 4.046 4.046 4.281 -0.235 RESID 118 (M): CA 60.845 60.845 59.518 1.327 RESID 118 (M): CB 34.132 34.132 32.620 1.512 RESID 118 (M): H 8.751 8.751 8.616 0.135 RESID 119 (A): N 119.171 119.171 121.167 -1.996 RESID 119 (A): HA 3.819 3.819 4.029 -0.210 RESID 119 (A): CA 55.979 55.979 55.263 0.716 RESID 119 (A): CB 18.954 18.954 18.303 0.651 RESID 119 (A): H 7.903 7.903 8.708 -0.805 RESID 120 (N): N 115.223 115.223 115.940 -0.717 RESID 120 (N): HA 4.465 4.465 4.529 -0.064 RESID 120 (N): CA 56.480 56.480 55.834 0.646 RESID 120 (N): CB 38.922 38.922 38.551 0.371 RESID 120 (N): H 7.687 7.687 7.903 -0.216 RESID 121 (T): N 117.264 117.264 115.825 1.439 RESID 121 (T): HA 3.956 3.956 4.242 -0.286 RESID 121 (T): CA 67.074 67.074 65.714 1.360 RESID 121 (T): CB 68.247 68.247 69.097 -0.850 RESID 121 (T): H 8.726 8.726 7.938 0.788 RESID 122 (A): N 123.581 123.581 125.405 -1.824 RESID 122 (A): HA 3.956 3.956 4.298 -0.342 RESID 122 (A): CA 55.824 55.824 55.090 0.734 RESID 122 (A): CB 16.782 16.782 18.410 -1.627 RESID 122 (A): H 8.955 8.955 8.659 0.296 RESID 123 (R): N 116.698 116.698 116.577 0.121 RESID 123 (R): HA 4.190 4.190 4.108 0.082 RESID 123 (R): CA 59.732 59.732 58.986 0.746 RESID 123 (R): CB 30.233 30.233 29.678 0.555 RESID 123 (R): H 7.439 7.439 7.997 -0.558 RESID 124 (R): N 119.231 119.231 118.452 0.779 RESID 124 (R): HA 4.082 4.082 4.089 -0.007 RESID 124 (R): CA 58.240 58.240 57.620 0.620 RESID 124 (R): CB 29.314 29.314 29.832 -0.518 RESID 124 (R): H 7.669 7.669 7.510 0.159 RESID 125 (Y): N 118.650 118.650 117.803 0.847 RESID 125 (Y): HA 4.567 4.567 4.712 -0.145 RESID 125 (Y): CA 57.748 57.748 56.834 0.914 RESID 125 (Y): CB 38.059 38.059 37.317 0.742 RESID 125 (Y): H 7.606 7.606 7.694 -0.088 RESID 126 (R): N 110.322 110.322 116.109 -5.787 RESID 126 (R): HA 3.789 3.789 4.089 -0.300 RESID 126 (R): CA 57.860 57.860 57.454 0.406 RESID 126 (R): CB 27.866 27.866 29.232 -1.366 RESID 126 (R): H 7.657 7.657 7.782 -0.125 RESID 127 (V): N 120.877 120.877 118.685 2.192 RESID 127 (V): HA 4.004 4.004 4.258 -0.254 RESID 127 (V): CA 62.105 62.105 60.827 1.278 RESID 127 (V): CB 31.681 31.681 30.245 1.436 RESID 127 (V): H 7.601 7.601 7.991 -0.390 RESID 128 (N): N 125.726 125.726 119.935 5.791 RESID 128 (N): HA 4.663 4.663 4.480 0.183 RESID 128 (N): CA 52.787 52.787 53.856 -1.069 RESID 128 (N): CB 39.476 39.476 38.843 0.633 RESID 128 (N): H 8.604 8.604 7.539 1.065 RESID 129 (V): N 126.963 126.963 124.184 2.779 RESID 129 (V): HA 4.286 4.286 4.371 -0.085 RESID 129 (V): CA 59.637 59.637 59.220 0.417 RESID 129 (V): CB 33.101 33.101 34.121 -1.020 RESID 129 (V): H 8.223 8.223 8.315 -0.092 RESID 130 (P): HA 4.435 4.435 4.559 -0.124 RESID 130 (P): CA 63.045 63.045 62.566 0.479 RESID 130 (P): CB 32.795 32.795 32.850 -0.055 RESID 131 (E): N 125.786 125.786 125.021 0.765 RESID 131 (E): HA 3.944 3.944 3.882 0.062 RESID 131 (E): CA 60.431 60.431 59.341 1.090 RESID 131 (E): CB 29.147 29.147 29.121 0.026 RESID 131 (E): H 9.135 9.135 9.072 0.063 RESID 132 (A): N 119.640 119.640 120.009 -0.369 RESID 132 (A): HA 4.183 4.183 4.205 -0.022 RESID 132 (A): CA 55.341 55.341 54.667 0.674 RESID 132 (A): CB 18.314 18.314 18.254 0.060 RESID 132 (A): H 9.105 9.105 8.320 0.785 RESID 133 (S): N 114.523 114.523 114.077 0.446 RESID 133 (S): HA 4.328 4.328 4.285 0.043 RESID 133 (S): CA 61.673 61.673 60.671 1.002 RESID 133 (S): CB 62.621 62.621 63.803 -1.182 RESID 133 (S): H 7.417 7.417 7.932 -0.515 RESID 134 (V): N 124.609 124.609 122.270 2.339 RESID 134 (V): HA 3.495 3.495 3.783 -0.288 RESID 134 (V): CA 66.867 66.867 65.832 1.035 RESID 134 (V): CB 31.514 31.514 31.284 0.230 RESID 134 (V): H 7.731 7.731 7.956 -0.225 RESID 135 (Q): N 118.590 118.590 118.827 -0.237 RESID 135 (Q): HA 3.932 3.932 3.975 -0.043 RESID 135 (Q): CA 59.154 59.154 58.873 0.281 RESID 135 (Q): CB 27.810 27.810 27.095 0.715 RESID 135 (Q): H 8.247 8.247 8.287 -0.040 RESID 136 (A): N 121.867 121.867 121.752 0.115 RESID 136 (A): HA 4.184 4.184 4.058 0.126 RESID 136 (A): CA 55.229 55.229 54.915 0.314 RESID 136 (A): CB 17.924 17.924 17.967 -0.043 RESID 136 (A): H 7.617 7.617 7.779 -0.162 RESID 137 (D): N 121.450 121.450 119.238 2.212 RESID 137 (D): HA 4.423 4.423 4.444 -0.021 RESID 137 (D): CA 57.480 57.480 57.127 0.353 RESID 137 (D): CB 41.735 41.735 40.277 1.458 RESID 137 (D): H 8.097 8.097 7.451 0.646 RESID 138 (V): N 121.018 121.018 119.577 1.441 RESID 138 (V): HA 3.543 3.543 3.688 -0.145 RESID 138 (V): CA 67.644 67.644 66.553 1.091 RESID 138 (V): CB 31.625 31.625 31.359 0.266 RESID 138 (V): H 8.630 8.630 8.112 0.518 RESID 139 (S): N 117.279 117.279 116.374 0.905 RESID 139 (S): HA 4.087 4.087 4.342 -0.255 RESID 139 (S): CA 62.191 62.191 62.153 0.039 RESID 139 (S): CB 62.996 62.996 63.204 -0.208 RESID 139 (S): H 8.146 8.146 8.018 0.128 RESID 140 (L): N 123.402 123.402 122.890 0.512 RESID 140 (L): HA 4.184 4.184 4.146 0.038 RESID 140 (L): CA 59.025 59.025 58.153 0.872 RESID 140 (L): CB 42.459 42.459 42.091 0.368 RESID 140 (L): H 8.283 8.283 7.631 0.652 RESID 141 (V): N 112.944 112.944 115.042 -2.098 RESID 141 (V): HA 3.956 3.956 3.584 0.372 RESID 141 (V): CA 66.169 66.169 66.462 -0.293 RESID 141 (V): CB 30.762 30.762 31.586 -0.824 RESID 141 (V): H 8.969 8.969 8.001 0.968 RESID 142 (T): N 114.612 114.612 113.594 1.018 RESID 142 (T): HA 4.160 4.160 4.177 -0.017 RESID 142 (T): CA 65.668 65.668 65.435 0.233 RESID 142 (T): CB 68.804 68.804 68.767 0.037 RESID 142 (T): H 8.134 8.134 8.185 -0.051 RESID 143 (S): N 120.124 120.124 118.609 1.515 RESID 143 (S): HA 4.292 4.292 4.228 0.064 RESID 143 (S): CA 62.079 62.079 61.997 0.082 RESID 143 (S): CB 62.928 62.928 63.008 -0.080 RESID 143 (S): H 8.014 8.014 8.076 -0.062 RESID 144 (M): N 119.335 119.335 118.691 0.644 RESID 144 (M): HA 4.226 4.226 4.326 -0.100 RESID 144 (M): CA 59.189 59.189 58.505 0.684 RESID 144 (M): CB 33.826 33.826 32.632 1.194 RESID 144 (M): H 8.172 8.172 7.821 0.351 RESID 145 (T): N 107.737 107.737 113.785 -6.048 RESID 145 (T): HA 4.052 4.052 4.085 -0.033 RESID 145 (T): CA 64.659 64.659 65.127 -0.468 RESID 145 (T): CB 69.138 69.138 68.895 0.243 RESID 145 (T): H 7.985 7.985 7.747 0.238 RESID 146 (S): N 113.986 113.986 117.198 -3.212 RESID 146 (S): HA 4.393 4.393 4.140 0.253 RESID 146 (S): CA 60.975 60.975 61.844 -0.869 RESID 146 (S): CB 63.847 63.847 63.172 0.675 RESID 146 (S): H 7.802 7.802 8.274 -0.472 RESID 147 (T): N 109.308 109.308 111.054 -1.746 RESID 147 (T): HA 4.405 4.405 4.472 -0.067 RESID 147 (T): CA 61.259 61.259 60.683 0.576 RESID 147 (T): CB 69.556 69.556 68.645 0.911 RESID 147 (T): H 7.206 7.206 7.349 -0.143 RESID 148 (F): N 122.746 122.746 124.000 -1.254 RESID 148 (F): HA 4.441 4.441 4.723 -0.282 RESID 148 (F): CA 58.913 58.913 56.616 2.297 RESID 148 (F): CB 39.952 39.952 40.214 -0.262 RESID 148 (F): H 7.299 7.299 8.009 -0.710 RESID 149 (V): N 124.892 124.892 129.152 -4.260 RESID 149 (V): HA 3.938 3.938 4.068 -0.130 RESID 149 (V): CA 61.233 61.233 60.686 0.547 RESID 149 (V): CB 34.410 34.410 32.807 1.603 RESID 149 (V): H 7.759 7.759 8.393 -0.634 RESID 150 (I): N 124.892 124.892 125.903 -1.011 RESID 150 (I): HA 4.015 4.015 3.913 0.102 RESID 150 (I): CA 60.655 60.655 60.559 0.096 RESID 150 (I): CB 38.755 38.755 38.589 0.167 RESID 150 (I): H 8.120 8.120 7.848 0.272 RESID 151 (S): N 121.942 121.942 115.602 6.340 RESID 151 (S): HA 4.483 4.483 4.100 0.383 RESID 151 (S): CA 58.136 58.136 57.993 0.143 RESID 151 (S): CB 64.264 64.264 61.741 2.523 RESID 151 (S): H 8.746 8.746 8.781 -0.035 RESID 152 (S): HA 4.453 4.453 4.153 0.300 RESID 152 (S): CA 58.481 58.481 59.316 -0.835 RESID 152 (S): CB 64.188 64.188 64.179 0.009 RESID 153 (Q): N 122.081 122.081 120.937 1.144 RESID 153 (Q): HA 4.325 4.325 3.970 0.355 RESID 153 (Q): CA 56.104 56.104 56.346 -0.242 RESID 153 (Q): CB 29.322 29.322 28.749 0.573 RESID 153 (Q): H 8.404 8.404 8.738 -0.334 RESID 154 (T): HA 4.345 4.345 4.075 0.270 RESID 154 (T): CA 62.036 62.036 62.763 -0.727 RESID 154 (T): CB 69.806 69.806 68.714 1.092 RESID 155 (S): N 118.158 118.158 117.747 0.411 RESID 155 (S): HA 4.465 4.465 4.516 -0.051 RESID 155 (S): CA 58.447 58.447 58.256 0.191 RESID 155 (S): CB 64.069 64.069 63.997 0.072 RESID 155 (S): H 8.275 8.275 8.271 0.004 RESID 156 (V): N 121.614 121.614 120.521 1.093 RESID 156 (V): HA 4.094 4.094 4.325 -0.231 RESID 156 (V): CA 62.553 62.553 62.269 0.284 RESID 156 (V): CB 32.823 32.823 33.444 -0.621 RESID 156 (V): H 8.103 8.103 7.797 0.306 RESID 157 (Q): N 123.938 123.938 124.967 -1.029 RESID 157 (Q): HA 4.310 4.310 4.625 -0.315 RESID 157 (Q): CA 55.867 55.867 55.483 0.384 RESID 157 (Q): CB 29.370 29.370 30.478 -1.108 RESID 157 (Q): H 8.371 8.371 8.270 0.101 RESID 158 (M): N 122.300 122.300 119.505 2.795 RESID 158 (M): HA 4.470 4.470 5.448 -0.978 RESID 158 (M): CA 55.720 55.720 55.214 0.506 RESID 158 (M): CB 32.959 32.959 34.643 -1.684 RESID 158 (M): H 8.425 8.425 8.822 -0.397 RESID 159 (G): N 110.605 110.605 108.840 1.765 RESID 159 (G): CA 45.689 45.689 45.255 0.434 RESID 159 (G): H 8.396 8.396 8.850 -0.454 N HA C CA CB H RESID 2 (G): 3.529 ----- ----- 0.665 ----- 0.356 RESID 3 (S): -2.537 0.251 ----- 0.336 0.375 0.216 RESID 4 (L): -3.861 -0.120 ----- 1.649 -0.309 0.008 RESID 5 (G): 21.065 ----- ----- -0.156 ----- 0.814 RESID 6 (D): 1.812 -0.152 ----- 0.035 -0.348 0.463 RESID 7 (Q): -0.226 0.065 ----- 0.314 0.106 0.414 RESID 8 (L): 1.310 -0.083 ----- -0.593 1.113 0.764 RESID 9 (T): 3.671 -0.420 ----- 2.657 -0.455 0.180 RESID 10 (S): -3.774 0.068 ----- -1.020 -0.188 -0.608 RESID 11 (T): 0.296 -0.052 ----- 1.092 0.233 0.011 RESID 12 (L): -2.098 -0.007 ----- 0.110 1.094 -0.082 RESID 13 (A): -1.325 -0.183 ----- 0.670 -0.650 0.149 RESID 14 (S): 0.333 -0.044 ----- -0.207 0.137 0.558 RESID 15 (A): -2.058 0.084 ----- 0.163 -0.166 -0.296 RESID 16 (L): -5.041 -0.245 ----- 0.816 0.595 -0.065 RESID 17 (T): 2.715 -0.803 ----- 2.317 -0.201 0.305 RESID 18 (K): -2.151 -0.364 ----- 1.734 1.599 -0.578 RESID 19 (T): -4.768 -0.709 ----- 1.335 -1.346 0.283 RESID 20 (N): 0.655 -0.018 ----- 0.568 1.210 2.703 RESID 21 (T): 2.222 -0.340 ----- 2.416 1.349 1.314 RESID 22 (L): -1.302 -0.443 ----- 0.874 -0.791 -0.399 RESID 23 (K): 0.856 -0.104 ----- 1.085 0.163 -0.454 RESID 24 (A): -0.328 0.045 ----- -0.441 0.082 -0.044 RESID 25 (V): 3.791 -0.312 ----- 1.676 0.293 0.581 RESID 26 (S): -3.478 -0.217 ----- 0.812 0.029 0.101 RESID 27 (A): -1.113 -0.061 ----- 0.156 0.119 0.181 RESID 28 (S): -1.383 -0.020 ----- 0.362 0.650 -0.043 RESID 29 (K): -3.112 -0.069 ----- 0.320 -0.308 0.282 RESID 30 (P): ----- 0.080 ----- -1.158 -1.309 ----- RESID 31 (S): 4.392 -0.225 ----- 0.279 -0.017 0.570 RESID 32 (A): -2.045 0.266 ----- 1.500 0.161 0.163 RESID 33 (N): -5.491 -0.174 ----- 0.399 -0.068 -0.284 RESID 34 (V): 7.618 -0.498 ----- 2.150 0.248 0.154 RESID 35 (A): -0.978 -0.308 ----- 0.815 -0.320 0.130 RESID 36 (V): -2.402 -0.370 ----- 1.102 0.874 0.939 RESID 37 (A): 2.677 -0.195 ----- 1.154 -0.522 0.469 RESID 38 (I): -0.850 -0.216 ----- 0.501 1.147 0.239 RESID 39 (V): -2.988 -0.125 ----- 0.803 0.234 0.084 RESID 40 (T): -1.890 -0.109 ----- 0.046 0.451 0.832 RESID 41 (S): -1.531 0.154 ----- -0.822 0.184 -0.197 RESID 42 (G): -1.867 ----- ----- 1.206 ----- -0.043 RESID 43 (L): -0.604 -0.019 ----- -0.067 1.090 0.378 RESID 44 (K): -0.480 -0.190 ----- 0.880 0.116 0.238 RESID 45 (K): -1.646 0.106 ----- -0.549 0.245 -0.475 RESID 46 (A): -0.832 -0.264 ----- 0.537 1.636 0.058 RESID 47 (L): -0.922 -0.111 ----- 0.571 -1.225 0.729 RESID 48 (G): -0.543 ----- ----- -0.006 ----- -0.508 RESID 49 (A): 2.143 -0.183 ----- 1.046 -0.519 -0.008 RESID 50 (L): -1.828 -0.155 ----- 0.698 2.159 0.310 RESID 51 (R): 0.263 0.006 ----- 0.172 0.744 0.366 RESID 52 (I): -0.127 0.102 ----- -0.702 -0.357 -0.577 RESID 53 (N): -0.151 -0.060 ----- 0.457 -0.111 -0.179 RESID 54 (A): ----- 0.004 ----- 1.116 -0.129 ----- RESID 55 (G): 1.953 ----- ----- 0.029 ----- -0.322 RESID 56 (V): 3.501 -0.154 ----- 2.109 -0.024 0.348 RESID 57 (S): 0.894 -0.136 ----- 1.970 0.075 0.022 RESID 58 (S): 0.097 -0.057 ----- 0.806 -0.595 0.396 RESID 59 (Q): 1.006 -0.070 ----- 0.932 0.473 0.115 RESID 60 (L): 0.027 -0.149 ----- 2.131 1.139 0.575 RESID 61 (T): 0.681 -0.337 ----- 0.993 -0.364 0.945 RESID 62 (S): -0.653 -0.103 ----- 0.190 -0.137 0.557 RESID 63 (A): -0.348 0.162 ----- 0.403 0.697 -0.413 RESID 64 (V): -0.003 0.035 ----- 0.754 0.985 0.169 RESID 65 (S): 0.924 -0.151 ----- 1.312 0.576 0.268 RESID 66 (Q): -3.992 -0.087 ----- -0.082 0.296 0.035 RESID 67 (A): -0.694 0.099 ----- 0.407 1.011 -0.318 RESID 68 (V): 2.364 -0.100 ----- 0.783 -0.266 1.005 RESID 69 (A): 3.418 -0.341 ----- 0.996 -0.575 0.742 RESID 70 (N): -3.137 -0.056 ----- -0.948 0.549 -0.572 RESID 71 (V): 2.066 -0.058 ----- -0.675 -0.348 -0.220 RESID 72 (R): -6.863 0.362 ----- -1.401 0.397 0.683 RESID 73 (P): ----- -0.381 ----- 1.399 -0.282 ----- RESID 74 (G): 0.671 ----- ----- 0.124 ----- 0.680 RESID 75 (S): -0.329 -0.243 ----- 3.575 -0.533 -0.379 RESID 76 (S): 0.126 0.170 ----- 0.013 -0.611 -0.057 RESID 77 (P): ----- -0.143 ----- 2.002 0.426 ----- RESID 78 (A): -4.316 0.235 ----- 0.036 0.414 -0.216 RESID 79 (V): 3.739 -0.121 ----- 0.777 1.513 0.184 RESID 80 (Y): -2.890 -0.248 ----- 1.384 2.071 -0.360 RESID 81 (A): -0.808 -0.239 ----- 0.999 2.343 1.023 RESID 82 (K): -2.062 -0.286 ----- 1.917 0.174 -0.049 RESID 83 (A): 0.525 -0.217 ----- -0.243 0.216 -0.896 RESID 84 (I): -4.108 -0.123 ----- 1.429 1.662 -0.016 RESID 85 (A): -0.924 -0.564 ----- 1.763 1.239 1.206 RESID 86 (A): -6.273 0.226 ----- 0.059 -0.966 -0.014 RESID 87 (P): ----- 0.064 ----- 0.330 -0.796 ----- RESID 88 (S): -5.790 -0.481 ----- 1.582 -0.023 -0.764 RESID 89 (V): 0.208 -0.504 ----- 1.917 -0.174 -0.259 RESID 90 (Q): -1.762 -0.107 ----- 0.986 -0.191 -0.110 RESID 91 (I): -2.208 0.117 ----- -0.940 -0.837 0.193 RESID 92 (L): 2.729 -0.193 ----- 0.802 -0.692 0.184 RESID 93 (V): -0.143 0.067 ----- 1.924 -0.047 0.538 RESID 94 (S): 4.205 -0.225 ----- 1.637 -0.644 0.990 RESID 95 (S): -2.591 -0.134 ----- 0.971 1.725 0.319 RESID 96 (G): -0.167 ----- ----- -0.071 ----- 0.608 RESID 97 (S): 0.259 0.112 ----- 0.982 0.288 0.218 RESID 98 (V): 1.103 0.472 ----- -1.618 0.546 -0.086 RESID 99 (N): 0.703 -0.220 ----- 0.273 0.156 0.758 RESID 100 (N): -3.316 -0.385 ----- 3.187 1.118 -0.042 RESID 101 (N): -1.748 0.032 ----- 0.158 -0.315 0.052 RESID 102 (N): -2.062 0.268 ----- -1.817 -0.783 -0.145 RESID 103 (A): -1.857 -0.184 ----- 1.406 1.125 -0.408 RESID 104 (K): -2.566 -0.216 ----- 0.930 0.493 -0.014 RESID 105 (Q): 1.076 -0.088 ----- 0.093 -0.296 0.453 RESID 106 (V): 0.245 -0.227 ----- 1.525 0.463 -0.025 RESID 107 (A): -1.772 -0.173 ----- 0.409 0.070 0.697 RESID 108 (S): 1.008 0.056 ----- 0.089 0.091 0.388 RESID 109 (T): -0.717 -0.105 ----- 0.991 0.015 0.141 RESID 110 (L): -1.423 0.002 ----- -0.176 1.300 0.604 RESID 111 (S): -1.017 -0.320 ----- 1.268 1.332 0.243 RESID 112 (E): -0.966 -0.149 ----- 0.694 -0.319 0.419 RESID 113 (N): -4.446 -0.175 ----- 1.117 1.745 -1.058 RESID 114 (L): -5.033 -0.132 ----- 0.178 1.376 -0.215 RESID 115 (V): -2.672 -0.014 ----- 0.616 0.548 -0.518 RESID 116 (R): -3.844 -0.107 ----- 0.478 0.789 0.172 RESID 117 (E): -3.218 0.467 ----- -1.314 -0.234 -0.072 RESID 118 (M): 0.456 -0.235 ----- 1.327 1.512 0.135 RESID 119 (A): -1.996 -0.210 ----- 0.716 0.651 -0.805 RESID 120 (N): -0.717 -0.064 ----- 0.646 0.371 -0.216 RESID 121 (T): 1.439 -0.286 ----- 1.360 -0.850 0.788 RESID 122 (A): -1.824 -0.342 ----- 0.734 -1.627 0.296 RESID 123 (R): 0.121 0.082 ----- 0.746 0.555 -0.558 RESID 124 (R): 0.779 -0.007 ----- 0.620 -0.518 0.159 RESID 125 (Y): 0.847 -0.145 ----- 0.914 0.742 -0.088 RESID 126 (R): -5.787 -0.300 ----- 0.406 -1.366 -0.125 RESID 127 (V): 2.192 -0.254 ----- 1.278 1.436 -0.390 RESID 128 (N): 5.791 0.183 ----- -1.069 0.633 1.065 RESID 129 (V): 2.779 -0.085 ----- 0.417 -1.020 -0.092 RESID 130 (P): ----- -0.124 ----- 0.479 -0.055 ----- RESID 131 (E): 0.765 0.062 ----- 1.090 0.026 0.063 RESID 132 (A): -0.369 -0.022 ----- 0.674 0.060 0.785 RESID 133 (S): 0.446 0.043 ----- 1.002 -1.182 -0.515 RESID 134 (V): 2.339 -0.288 ----- 1.035 0.230 -0.225 RESID 135 (Q): -0.237 -0.043 ----- 0.281 0.715 -0.040 RESID 136 (A): 0.115 0.126 ----- 0.314 -0.043 -0.162 RESID 137 (D): 2.212 -0.021 ----- 0.353 1.458 0.646 RESID 138 (V): 1.441 -0.145 ----- 1.091 0.266 0.518 RESID 139 (S): 0.905 -0.255 ----- 0.039 -0.208 0.128 RESID 140 (L): 0.512 0.038 ----- 0.872 0.368 0.652 RESID 141 (V): -2.098 0.372 ----- -0.293 -0.824 0.968 RESID 142 (T): 1.018 -0.017 ----- 0.233 0.037 -0.051 RESID 143 (S): 1.515 0.064 ----- 0.082 -0.080 -0.062 RESID 144 (M): 0.644 -0.100 ----- 0.684 1.194 0.351 RESID 145 (T): -6.048 -0.033 ----- -0.468 0.243 0.238 RESID 146 (S): -3.212 0.253 ----- -0.869 0.675 -0.472 RESID 147 (T): -1.746 -0.067 ----- 0.576 0.911 -0.143 RESID 148 (F): -1.254 -0.282 ----- 2.297 -0.262 -0.710 RESID 149 (V): -4.260 -0.130 ----- 0.547 1.603 -0.634 RESID 150 (I): -1.011 0.102 ----- 0.096 0.167 0.272 RESID 151 (S): 6.340 0.383 ----- 0.143 2.523 -0.035 RESID 152 (S): ----- 0.300 ----- -0.835 0.009 ----- RESID 153 (Q): 1.144 0.355 ----- -0.242 0.573 -0.334 RESID 154 (T): ----- 0.270 ----- -0.727 1.092 ----- RESID 155 (S): 0.411 -0.051 ----- 0.191 0.072 0.004 RESID 156 (V): 1.093 -0.231 ----- 0.284 -0.621 0.306 RESID 157 (Q): -1.029 -0.315 ----- 0.384 -1.108 0.101 RESID 158 (M): 2.795 -0.978 ----- 0.506 -1.684 -0.397 RESID 159 (G): 1.765 ----- ----- 0.434 ----- -0.454 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 150 Average Difference: 0.342 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 166 Average Difference: 0.067 +/- 0.243 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: 1.069 ppm Count: 159 Average Difference: -0.598 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 151 Average Difference: -0.236 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 150 Average Difference: -0.132 +/- 0.503 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.735 -0.318 RESID 1 (S): CA 58.904 58.904 57.639 1.266 RESID 1 (S): CB 64.069 64.069 65.787 -1.718 RESID 2 (G): N 110.955 110.955 111.553 -0.598 RESID 2 (G): CA 45.689 45.689 45.285 0.404 RESID 2 (G): H 8.620 8.620 8.216 0.404 RESID 3 (S): N 116.638 116.638 121.813 -5.175 RESID 3 (S): HA 4.495 4.495 4.108 0.387 RESID 3 (S): CA 58.386 58.386 58.350 0.036 RESID 3 (S): CB 64.877 64.877 63.281 1.596 RESID 3 (S): H 8.459 8.459 8.577 -0.118 RESID 4 (L): N 123.760 123.760 127.528 -3.768 RESID 4 (L): HA 4.094 4.094 4.091 0.003 RESID 4 (L): CA 58.973 58.973 58.065 0.908 RESID 4 (L): CB 41.594 41.594 41.951 -0.357 RESID 4 (L): H 8.700 8.700 8.490 0.210 RESID 5 (G): N 126.963 126.963 104.548 22.415 RESID 5 (G): CA 46.887 46.887 47.175 -0.287 RESID 5 (G): H 8.814 8.814 8.510 0.304 RESID 6 (D): N 125.167 125.167 123.342 1.825 RESID 6 (D): HA 4.369 4.369 4.539 -0.170 RESID 6 (D): CA 57.972 57.972 57.339 0.633 RESID 6 (D): CB 40.957 40.957 40.664 0.293 RESID 6 (D): H 8.119 8.119 7.573 0.546 RESID 7 (Q): N 119.521 119.521 119.605 -0.084 RESID 7 (Q): HA 4.160 4.160 4.000 0.160 RESID 7 (Q): CA 59.404 59.404 59.047 0.357 RESID 7 (Q): CB 29.199 29.199 28.999 0.200 RESID 7 (Q): H 8.398 8.398 8.200 0.198 RESID 8 (L): N 121.234 121.234 120.148 1.086 RESID 8 (L): HA 3.801 3.801 3.865 -0.064 RESID 8 (L): CA 57.722 57.722 58.190 -0.467 RESID 8 (L): CB 42.403 42.403 41.415 0.988 RESID 8 (L): H 9.087 9.087 8.296 0.791 RESID 9 (T): N 116.094 116.094 112.481 3.613 RESID 9 (T): HA 3.513 3.513 3.966 -0.453 RESID 9 (T): CA 68.886 68.886 66.242 2.644 RESID 9 (T): CB 67.968 67.968 68.483 -0.515 RESID 9 (T): H 8.188 8.188 8.256 -0.068 RESID 10 (S): N 115.044 115.044 118.681 -3.637 RESID 10 (S): HA 4.154 4.154 4.157 -0.003 RESID 10 (S): CA 61.898 61.898 62.794 -0.896 RESID 10 (S): CB 62.900 62.900 63.098 -0.198 RESID 10 (S): H 7.801 7.801 8.247 -0.446 RESID 11 (T): N 119.022 119.022 119.369 -0.347 RESID 11 (T): HA 3.920 3.920 3.968 -0.048 RESID 11 (T): CA 67.747 67.747 66.980 0.767 RESID 11 (T): CB 68.804 68.804 68.617 0.187 RESID 11 (T): H 8.147 8.147 8.279 -0.132 RESID 12 (L): N 120.609 120.609 122.106 -1.497 RESID 12 (L): HA 3.890 3.890 3.908 -0.018 RESID 12 (L): CA 58.265 58.265 58.135 0.130 RESID 12 (L): CB 42.598 42.598 41.497 1.101 RESID 12 (L): H 8.368 8.368 8.446 -0.078 RESID 13 (A): N 119.231 119.231 120.460 -1.229 RESID 13 (A): HA 3.816 3.816 4.002 -0.186 RESID 13 (A): CA 55.729 55.729 54.903 0.826 RESID 13 (A): CB 17.422 17.422 18.061 -0.639 RESID 13 (A): H 8.755 8.755 8.285 0.470 RESID 14 (S): N 116.251 116.251 115.992 0.259 RESID 14 (S): HA 4.052 4.052 4.075 -0.023 RESID 14 (S): CA 62.079 62.079 62.351 -0.272 RESID 14 (S): CB 63.111 63.111 62.955 0.157 RESID 14 (S): H 8.318 8.318 7.651 0.667 RESID 15 (A): N 121.629 121.629 123.430 -1.801 RESID 15 (A): HA 4.166 4.166 4.086 0.080 RESID 15 (A): CA 54.918 54.918 54.730 0.188 RESID 15 (A): CB 18.397 18.397 18.561 -0.164 RESID 15 (A): H 7.943 7.943 8.078 -0.135 RESID 16 (L): N 112.541 112.541 118.141 -5.600 RESID 16 (L): HA 3.885 3.885 4.089 -0.204 RESID 16 (L): CA 57.731 57.731 56.896 0.835 RESID 16 (L): CB 42.208 42.208 41.547 0.661 RESID 16 (L): H 8.083 8.083 8.097 -0.014 RESID 17 (T): N 116.527 116.527 112.607 3.920 RESID 17 (T): HA 3.388 3.388 4.174 -0.786 RESID 17 (T): CA 67.972 67.972 64.814 3.158 RESID 17 (T): CB 68.860 68.860 69.114 -0.254 RESID 17 (T): H 8.044 8.044 7.795 0.249 RESID 18 (K): N 115.841 115.841 118.469 -2.628 RESID 18 (K): HA 4.142 4.142 4.516 -0.374 RESID 18 (K): CA 56.859 56.859 55.320 1.539 RESID 18 (K): CB 34.271 34.271 32.781 1.490 RESID 18 (K): H 6.810 6.810 7.471 -0.661 RESID 19 (T): N 108.482 108.482 113.429 -4.947 RESID 19 (T): HA 4.088 4.088 4.832 -0.744 RESID 19 (T): CA 61.656 61.656 60.260 1.396 RESID 19 (T): CB 70.168 70.168 71.624 -1.456 RESID 19 (T): H 7.419 7.419 7.184 0.235 RESID 20 (N): N 126.031 126.031 125.396 0.635 RESID 20 (N): HA 4.304 4.304 4.324 -0.020 RESID 20 (N): CA 57.247 57.247 56.734 0.513 RESID 20 (N): CB 39.033 39.033 37.769 1.264 RESID 20 (N): H 11.715 11.715 9.070 2.645 RESID 21 (T): N 119.223 119.223 117.216 2.007 RESID 21 (T): HA 3.723 3.723 4.056 -0.333 RESID 21 (T): CA 68.803 68.803 65.996 2.807 RESID 21 (T): CB 70.168 70.168 68.775 1.393 RESID 21 (T): H 10.495 10.495 9.065 1.430 RESID 22 (L): N 119.484 119.484 120.640 -1.156 RESID 22 (L): HA 3.920 3.920 4.393 -0.473 RESID 22 (L): CA 57.360 57.360 56.487 0.873 RESID 22 (L): CB 40.983 40.983 41.948 -0.965 RESID 22 (L): H 7.908 7.908 8.307 -0.399 RESID 23 (K): N 121.033 121.033 120.200 0.833 RESID 23 (K): HA 3.843 3.843 3.924 -0.081 RESID 23 (K): CA 61.078 61.078 60.125 0.953 RESID 23 (K): CB 32.210 32.210 32.354 -0.144 RESID 23 (K): H 7.968 7.968 8.646 -0.678 RESID 24 (A): N 121.376 121.376 121.524 -0.148 RESID 24 (A): HA 4.118 4.118 4.166 -0.048 RESID 24 (A): CA 54.892 54.892 55.352 -0.460 RESID 24 (A): CB 18.564 18.564 18.329 0.235 RESID 24 (A): H 8.239 8.239 8.345 -0.106 RESID 25 (V): N 118.009 118.009 115.075 2.934 RESID 25 (V): HA 3.244 3.244 3.663 -0.419 RESID 25 (V): CA 67.420 67.420 65.469 1.951 RESID 25 (V): CB 31.904 31.904 31.030 0.874 RESID 25 (V): H 7.972 7.972 7.476 0.496 RESID 26 (S): N 113.107 113.107 116.832 -3.725 RESID 26 (S): HA 3.645 3.645 3.864 -0.219 RESID 26 (S): CA 62.157 62.157 61.403 0.754 RESID 26 (S): CB 63.206 63.206 63.147 0.059 RESID 26 (S): H 8.092 8.092 8.227 -0.135 RESID 27 (A): N 122.069 122.069 123.525 -1.456 RESID 27 (A): HA 4.178 4.178 4.196 -0.018 RESID 27 (A): CA 54.504 54.504 54.317 0.187 RESID 27 (A): CB 18.676 18.676 18.322 0.354 RESID 27 (A): H 8.224 8.224 7.875 0.349 RESID 28 (S): N 111.990 111.990 112.925 -0.935 RESID 28 (S): HA 4.298 4.298 4.224 0.074 RESID 28 (S): CA 60.051 60.051 58.990 1.061 RESID 28 (S): CB 64.376 64.376 63.381 0.995 RESID 28 (S): H 7.441 7.441 7.527 -0.086 RESID 29 (K): N 116.653 116.653 120.805 -4.152 RESID 29 (K): HA 4.010 4.010 4.097 -0.087 RESID 29 (K): CA 56.859 56.859 56.504 0.355 RESID 29 (K): CB 30.957 30.957 31.382 -0.425 RESID 29 (K): H 7.725 7.725 7.559 0.166 RESID 30 (P): HA 4.501 4.501 4.390 0.111 RESID 30 (P): CA 62.709 62.709 63.918 -1.209 RESID 30 (P): CB 30.906 30.906 32.214 -1.308 RESID 31 (S): N 115.595 115.595 111.307 4.288 RESID 31 (S): HA 4.286 4.286 4.485 -0.199 RESID 31 (S): CA 57.739 57.739 57.514 0.225 RESID 31 (S): CB 64.515 64.515 64.299 0.216 RESID 31 (S): H 8.349 8.349 7.843 0.506 RESID 32 (A): N 124.266 124.266 125.410 -1.144 RESID 32 (A): HA 4.351 4.351 4.102 0.249 RESID 32 (A): CA 55.772 55.772 54.573 1.199 RESID 32 (A): CB 18.954 18.954 18.768 0.186 RESID 32 (A): H 9.039 9.039 8.831 0.208 RESID 33 (N): N 111.722 111.722 116.344 -4.622 RESID 33 (N): HA 4.274 4.274 4.514 -0.240 RESID 33 (N): CA 56.402 56.402 55.884 0.518 RESID 33 (N): CB 37.780 37.780 37.692 0.088 RESID 33 (N): H 8.301 8.301 8.701 -0.400 RESID 34 (V): N 123.804 123.804 120.284 3.520 RESID 34 (V): HA 3.166 3.166 3.734 -0.568 RESID 34 (V): CA 66.634 66.634 64.269 2.365 RESID 34 (V): CB 31.347 31.347 31.481 -0.134 RESID 34 (V): H 7.376 7.376 7.488 -0.112 RESID 35 (A): N 122.314 122.314 122.921 -0.607 RESID 35 (A): HA 3.591 3.591 3.850 -0.259 RESID 35 (A): CA 56.255 56.255 55.458 0.797 RESID 35 (A): CB 18.063 18.063 18.330 -0.267 RESID 35 (A): H 8.558 8.558 8.565 -0.007 RESID 36 (V): N 115.595 115.595 117.876 -2.281 RESID 36 (V): HA 3.316 3.316 3.710 -0.394 RESID 36 (V): CA 67.756 67.756 65.824 1.932 RESID 36 (V): CB 32.099 32.099 30.954 1.145 RESID 36 (V): H 8.507 8.507 7.592 0.915 RESID 37 (A): N 126.247 126.247 123.767 2.480 RESID 37 (A): HA 4.040 4.040 4.239 -0.199 RESID 37 (A): CA 56.048 56.048 54.920 1.128 RESID 37 (A): CB 18.091 18.091 18.588 -0.497 RESID 37 (A): H 7.801 7.801 7.335 0.466 RESID 38 (I): N 118.344 118.344 119.064 -0.720 RESID 38 (I): HA 3.561 3.561 3.774 -0.213 RESID 38 (I): CA 66.263 66.263 65.437 0.826 RESID 38 (I): CB 39.395 39.395 38.153 1.242 RESID 38 (I): H 8.305 8.305 7.959 0.346 RESID 39 (V): N 117.264 117.264 120.351 -3.087 RESID 39 (V): HA 3.573 3.573 3.720 -0.147 RESID 39 (V): CA 67.074 67.074 66.082 0.992 RESID 39 (V): CB 32.127 32.127 31.921 0.206 RESID 39 (V): H 8.331 8.331 8.080 0.251 RESID 40 (T): N 112.303 112.303 114.059 -1.756 RESID 40 (T): HA 3.831 3.831 3.902 -0.071 RESID 40 (T): CA 67.152 67.152 66.840 0.312 RESID 40 (T): CB 68.776 68.776 68.256 0.520 RESID 40 (T): H 9.029 9.029 8.374 0.655 RESID 41 (S): N 117.085 117.085 118.576 -1.491 RESID 41 (S): HA 4.274 4.274 4.092 0.182 RESID 41 (S): CA 62.182 62.182 61.769 0.413 RESID 41 (S): CB 63.067 63.067 62.998 0.069 RESID 41 (S): H 7.599 7.599 7.801 -0.202 RESID 42 (G): N 107.258 107.258 109.452 -2.194 RESID 42 (G): CA 47.917 47.917 46.752 1.165 RESID 42 (G): H 7.599 7.599 7.575 0.024 RESID 43 (L): N 122.262 122.262 123.280 -1.018 RESID 43 (L): HA 3.914 3.914 4.041 -0.127 RESID 43 (L): CA 57.782 57.782 58.314 -0.532 RESID 43 (L): CB 42.876 42.876 41.752 1.123 RESID 43 (L): H 8.595 8.595 8.464 0.131 RESID 44 (K): N 118.851 118.851 119.059 -0.208 RESID 44 (K): HA 3.855 3.855 4.007 -0.152 RESID 44 (K): CA 60.604 60.604 59.797 0.807 RESID 44 (K): CB 32.322 32.322 32.227 0.095 RESID 44 (K): H 8.589 8.589 8.276 0.313 RESID 45 (K): N 118.322 118.322 120.039 -1.717 RESID 45 (K): HA 4.160 4.160 4.026 0.134 RESID 45 (K): CA 58.326 58.326 59.025 -0.699 RESID 45 (K): CB 32.492 32.492 32.121 0.371 RESID 45 (K): H 7.189 7.189 7.599 -0.410 RESID 46 (A): N 121.301 121.301 122.060 -0.759 RESID 46 (A): HA 3.831 3.831 4.087 -0.256 RESID 46 (A): CA 55.539 55.539 55.085 0.454 RESID 46 (A): CB 20.152 20.152 18.512 1.640 RESID 46 (A): H 8.060 8.060 8.236 -0.176 RESID 47 (L): N 116.206 116.206 117.226 -1.020 RESID 47 (L): HA 3.902 3.902 4.005 -0.103 RESID 47 (L): CA 57.929 57.929 57.375 0.554 RESID 47 (L): CB 40.426 40.426 41.618 -1.192 RESID 47 (L): H 9.045 9.045 8.098 0.947 RESID 48 (G): N 106.001 106.001 106.675 -0.674 RESID 48 (G): CA 46.859 46.859 46.808 0.051 RESID 48 (G): H 7.739 7.739 8.132 -0.393 RESID 49 (A): N 125.570 125.570 124.442 1.128 RESID 49 (A): HA 4.178 4.178 4.395 -0.217 RESID 49 (A): CA 54.573 54.573 53.797 0.776 RESID 49 (A): CB 18.369 18.369 18.750 -0.381 RESID 49 (A): H 7.763 7.763 7.961 -0.198 RESID 50 (L): N 116.176 116.176 116.876 -0.700 RESID 50 (L): HA 4.178 4.178 4.424 -0.246 RESID 50 (L): CA 54.961 54.961 53.704 1.257 RESID 50 (L): CB 44.213 44.213 42.251 1.962 RESID 50 (L): H 7.519 7.519 7.328 0.191 RESID 51 (R): N 115.327 115.327 114.826 0.501 RESID 51 (R): HA 3.920 3.920 3.913 0.007 RESID 51 (R): CA 56.894 56.894 56.674 0.220 RESID 51 (R): CB 27.559 27.559 26.759 0.800 RESID 51 (R): H 7.782 7.782 7.411 0.371 RESID 52 (I): N 118.612 118.612 118.846 -0.234 RESID 52 (I): HA 4.052 4.052 3.944 0.108 RESID 52 (I): CA 59.465 59.465 60.161 -0.696 RESID 52 (I): CB 36.778 36.778 37.110 -0.332 RESID 52 (I): H 7.381 7.381 7.982 -0.601 RESID 53 (N): N 124.728 124.728 125.013 -0.285 RESID 53 (N): HA 4.435 4.435 4.485 -0.050 RESID 53 (N): CA 54.219 54.219 53.738 0.481 RESID 53 (N): CB 39.897 39.897 39.965 -0.068 RESID 53 (N): H 8.503 8.503 8.688 -0.185 RESID 54 (A): HA 4.064 4.064 4.044 0.020 RESID 54 (A): CA 55.772 55.772 54.718 1.054 RESID 54 (A): CB 18.926 18.926 19.040 -0.114 RESID 55 (G): N 108.675 108.675 106.694 1.981 RESID 55 (G): CA 47.165 47.165 47.145 0.020 RESID 55 (G): H 8.479 8.479 8.807 -0.328 RESID 56 (V): N 124.251 124.251 120.727 3.524 RESID 56 (V): HA 3.687 3.687 3.873 -0.186 RESID 56 (V): CA 66.160 66.160 63.952 2.208 RESID 56 (V): CB 31.598 31.598 31.597 0.001 RESID 56 (V): H 8.035 8.035 7.565 0.470 RESID 57 (S): N 115.290 115.290 114.922 0.368 RESID 57 (S): HA 3.992 3.992 4.156 -0.164 RESID 57 (S): CA 62.881 62.881 61.561 1.320 RESID 57 (S): CB 62.733 62.733 62.636 0.097 RESID 57 (S): H 8.551 8.551 8.518 0.033 RESID 58 (S): N 117.711 117.711 117.900 -0.189 RESID 58 (S): HA 4.238 4.238 4.253 -0.015 RESID 58 (S): CA 61.656 61.656 61.411 0.245 RESID 58 (S): CB 62.800 62.800 63.107 -0.307 RESID 58 (S): H 8.176 8.176 7.787 0.389 RESID 59 (Q): N 122.746 122.746 121.259 1.487 RESID 59 (Q): HA 4.046 4.046 4.099 -0.053 RESID 59 (Q): CA 59.249 59.249 58.361 0.888 RESID 59 (Q): CB 28.980 28.980 28.480 0.500 RESID 59 (Q): H 7.737 7.737 7.571 0.166 RESID 60 (L): N 121.748 121.748 121.823 -0.075 RESID 60 (L): HA 3.980 3.980 4.119 -0.139 RESID 60 (L): CA 60.483 60.483 58.298 2.185 RESID 60 (L): CB 43.378 43.378 42.236 1.142 RESID 60 (L): H 8.804 8.804 8.190 0.614 RESID 61 (T): N 114.366 114.366 114.503 -0.137 RESID 61 (T): HA 3.675 3.675 3.982 -0.307 RESID 61 (T): CA 67.713 67.713 66.757 0.956 RESID 61 (T): CB 67.968 67.968 68.428 -0.460 RESID 61 (T): H 8.654 8.654 7.657 0.997 RESID 62 (S): N 119.141 119.141 118.785 0.356 RESID 62 (S): HA 4.232 4.232 4.247 -0.015 RESID 62 (S): CA 62.217 62.217 62.056 0.161 RESID 62 (S): CB 62.900 62.900 63.072 -0.172 RESID 62 (S): H 8.161 8.161 7.532 0.629 RESID 63 (A): N 124.393 124.393 124.458 -0.065 RESID 63 (A): HA 4.178 4.178 4.193 -0.015 RESID 63 (A): CA 55.418 55.418 55.017 0.401 RESID 63 (A): CB 19.066 19.066 18.285 0.781 RESID 63 (A): H 7.921 7.921 8.049 -0.128 RESID 64 (V): N 118.888 118.888 118.877 0.011 RESID 64 (V): HA 3.765 3.765 3.732 0.033 RESID 64 (V): CA 66.419 66.419 65.990 0.429 RESID 64 (V): CB 31.966 31.966 30.732 1.234 RESID 64 (V): H 8.548 8.548 8.321 0.227 RESID 65 (S): N 115.469 115.469 114.558 0.911 RESID 65 (S): HA 3.920 3.920 4.096 -0.176 RESID 65 (S): CA 63.235 63.235 61.888 1.347 RESID 65 (S): CB 63.291 63.291 62.847 0.444 RESID 65 (S): H 8.360 8.360 8.158 0.202 RESID 66 (Q): N 118.918 118.918 122.974 -4.056 RESID 66 (Q): HA 3.938 3.938 4.059 -0.121 RESID 66 (Q): CA 58.844 58.844 58.561 0.283 RESID 66 (Q): CB 28.810 28.810 28.317 0.493 RESID 66 (Q): H 7.676 7.676 7.696 -0.020 RESID 67 (A): N 120.720 120.720 121.659 -0.939 RESID 67 (A): HA 4.154 4.154 4.042 0.112 RESID 67 (A): CA 55.323 55.323 54.939 0.384 RESID 67 (A): CB 19.483 19.483 18.446 1.037 RESID 67 (A): H 7.390 7.390 7.907 -0.517 RESID 68 (V): N 119.335 119.335 116.783 2.552 RESID 68 (V): HA 3.447 3.447 3.557 -0.110 RESID 68 (V): CA 66.591 66.591 65.795 0.796 RESID 68 (V): CB 31.514 31.514 31.745 -0.231 RESID 68 (V): H 9.069 9.069 8.156 0.913 RESID 69 (A): N 122.568 122.568 119.372 3.196 RESID 69 (A): HA 3.962 3.962 4.315 -0.353 RESID 69 (A): CA 54.512 54.512 53.558 0.954 RESID 69 (A): CB 18.035 18.035 18.632 -0.597 RESID 69 (A): H 8.370 8.370 7.539 0.831 RESID 70 (N): N 113.242 113.242 116.070 -2.828 RESID 70 (N): HA 4.651 4.651 4.711 -0.060 RESID 70 (N): CA 52.994 52.994 53.606 -0.612 RESID 70 (N): CB 39.897 39.897 39.455 0.442 RESID 70 (N): H 6.987 6.987 7.573 -0.586 RESID 71 (V): N 122.456 122.456 119.403 3.053 RESID 71 (V): HA 3.591 3.591 3.698 -0.107 RESID 71 (V): CA 63.037 63.037 63.586 -0.549 RESID 71 (V): CB 31.598 31.598 31.867 -0.269 RESID 71 (V): H 7.284 7.284 7.647 -0.363 RESID 72 (R): N 108.757 108.757 115.594 -6.837 RESID 72 (R): HA 4.387 4.387 4.025 0.362 RESID 72 (R): CA 54.487 54.487 55.888 -1.401 RESID 72 (R): CB 29.840 29.840 29.438 0.402 RESID 72 (R): H 8.700 8.700 8.013 0.687 RESID 73 (P): HA 4.399 4.399 4.782 -0.383 RESID 73 (P): CA 64.339 64.339 62.960 1.379 RESID 73 (P): CB 32.043 32.043 32.326 -0.283 RESID 74 (G): N 111.647 111.647 110.972 0.675 RESID 74 (G): CA 45.188 45.188 45.041 0.147 RESID 74 (G): H 9.447 9.447 8.758 0.689 RESID 75 (S): N 116.057 116.057 116.410 -0.353 RESID 75 (S): HA 4.477 4.477 4.715 -0.238 RESID 75 (S): CA 60.509 60.509 56.964 3.545 RESID 75 (S): CB 64.710 64.710 65.200 -0.490 RESID 75 (S): H 7.600 7.600 7.968 -0.368 RESID 76 (S): N 118.456 118.456 118.199 0.257 RESID 76 (S): HA 4.693 4.693 4.533 0.160 RESID 76 (S): CA 57.247 57.247 57.199 0.048 RESID 76 (S): CB 63.011 63.011 63.631 -0.620 RESID 76 (S): H 8.726 8.726 8.768 -0.042 RESID 77 (P): HA 4.262 4.262 4.410 -0.148 RESID 77 (P): CA 66.565 66.565 64.570 1.994 RESID 77 (P): CB 32.350 32.350 31.896 0.453 RESID 78 (A): N 117.189 117.189 121.498 -4.309 RESID 78 (A): HA 4.513 4.513 4.268 0.245 RESID 78 (A): CA 54.590 54.590 54.556 0.034 RESID 78 (A): CB 18.982 18.982 18.563 0.419 RESID 78 (A): H 8.085 8.085 8.301 -0.216 RESID 79 (V): N 119.946 119.946 116.225 3.721 RESID 79 (V): HA 3.609 3.609 3.727 -0.118 RESID 79 (V): CA 66.307 66.307 65.528 0.779 RESID 79 (V): CB 31.820 31.820 30.302 1.518 RESID 79 (V): H 7.741 7.741 7.555 0.186 RESID 80 (Y): N 117.577 117.577 120.530 -2.953 RESID 80 (Y): HA 3.867 3.867 4.101 -0.234 RESID 80 (Y): CA 63.675 63.675 62.324 1.351 RESID 80 (Y): CB 39.924 39.924 37.832 2.092 RESID 80 (Y): H 7.207 7.207 7.562 -0.355 RESID 81 (A): N 118.761 118.761 119.576 -0.815 RESID 81 (A): HA 3.711 3.711 3.939 -0.228 RESID 81 (A): CA 55.781 55.781 55.112 0.669 RESID 81 (A): CB 20.792 20.792 18.235 2.557 RESID 81 (A): H 8.962 8.962 7.918 1.044 RESID 82 (K): N 117.778 117.778 119.326 -1.548 RESID 82 (K): HA 3.807 3.807 4.102 -0.295 RESID 82 (K): CA 60.155 60.155 58.843 1.312 RESID 82 (K): CB 32.322 32.322 32.578 -0.256 RESID 82 (K): H 7.727 7.727 7.774 -0.047 RESID 83 (A): N 120.810 120.810 120.781 0.029 RESID 83 (A): HA 4.022 4.022 4.177 -0.155 RESID 83 (A): CA 54.366 54.366 54.739 -0.373 RESID 83 (A): CB 18.453 18.453 18.217 0.236 RESID 83 (A): H 7.182 7.182 8.122 -0.940 RESID 84 (I): N 109.964 109.964 113.917 -3.953 RESID 84 (I): HA 3.861 3.861 3.978 -0.117 RESID 84 (I): CA 63.373 63.373 61.972 1.401 RESID 84 (I): CB 40.342 40.342 38.616 1.726 RESID 84 (I): H 7.109 7.109 7.123 -0.014 RESID 85 (A): N 120.162 120.162 121.164 -1.002 RESID 85 (A): HA 3.777 3.777 4.332 -0.555 RESID 85 (A): CA 55.789 55.789 54.097 1.692 RESID 85 (A): CB 20.931 20.931 19.633 1.298 RESID 85 (A): H 8.770 8.770 7.551 1.219 RESID 86 (A): N 116.824 116.824 123.072 -6.248 RESID 86 (A): HA 4.310 4.310 4.075 0.235 RESID 86 (A): CA 56.756 56.756 56.717 0.039 RESID 86 (A): CB 15.417 15.417 16.371 -0.954 RESID 86 (A): H 8.513 8.513 8.580 -0.067 RESID 87 (P): HA 4.405 4.405 4.230 0.175 RESID 87 (P): CA 65.185 65.185 64.963 0.222 RESID 87 (P): CB 30.734 30.734 31.181 -0.447 RESID 88 (S): N 108.653 108.653 114.075 -5.422 RESID 88 (S): HA 3.861 3.861 4.271 -0.410 RESID 88 (S): CA 62.735 62.735 61.067 1.668 RESID 88 (S): CB 63.039 63.039 63.152 -0.113 RESID 88 (S): H 6.474 6.474 7.716 -1.242 RESID 89 (V): N 120.951 120.951 120.697 0.254 RESID 89 (V): HA 3.226 3.226 3.810 -0.584 RESID 89 (V): CA 67.644 67.644 65.812 1.832 RESID 89 (V): CB 30.929 30.929 30.759 0.170 RESID 89 (V): H 8.220 8.220 8.577 -0.357 RESID 90 (Q): N 117.435 117.435 120.206 -2.771 RESID 90 (Q): HA 3.873 3.873 4.074 -0.201 RESID 90 (Q): CA 59.818 59.818 58.782 1.036 RESID 90 (Q): CB 28.256 28.256 28.171 0.085 RESID 90 (Q): H 7.922 7.922 8.085 -0.163 RESID 91 (I): N 117.875 117.875 120.733 -2.858 RESID 91 (I): HA 4.052 4.052 3.878 0.174 RESID 91 (I): CA 63.201 63.201 64.176 -0.975 RESID 91 (I): CB 37.613 37.613 38.389 -0.776 RESID 91 (I): H 7.532 7.532 7.389 0.143 RESID 92 (L): N 123.357 123.357 120.627 2.730 RESID 92 (L): HA 3.807 3.807 3.983 -0.176 RESID 92 (L): CA 59.171 59.171 58.350 0.821 RESID 92 (L): CB 41.205 41.205 41.920 -0.715 RESID 92 (L): H 8.481 8.481 8.300 0.181 RESID 93 (V): N 118.180 118.180 118.232 -0.052 RESID 93 (V): HA 3.873 3.873 3.823 0.050 RESID 93 (V): CA 66.496 66.496 64.526 1.970 RESID 93 (V): CB 31.765 31.765 31.861 -0.096 RESID 93 (V): H 8.777 8.777 8.224 0.553 RESID 94 (S): N 118.471 118.471 114.663 3.808 RESID 94 (S): HA 4.226 4.226 4.271 -0.045 RESID 94 (S): CA 62.390 62.390 60.662 1.728 RESID 94 (S): CB 62.733 62.733 63.233 -0.500 RESID 94 (S): H 8.660 8.660 7.638 1.022 RESID 95 (S): N 112.698 112.698 115.195 -2.497 RESID 95 (S): HA 4.441 4.441 4.537 -0.096 RESID 95 (S): CA 59.301 59.301 58.359 0.942 RESID 95 (S): CB 65.935 65.935 64.115 1.820 RESID 95 (S): H 8.048 8.048 7.818 0.230 RESID 96 (G): N 110.277 110.277 110.285 -0.008 RESID 96 (G): CA 45.968 45.968 46.035 -0.067 RESID 96 (G): H 7.955 7.955 7.311 0.644 RESID 97 (S): N 115.595 115.595 115.298 0.297 RESID 97 (S): HA 4.292 4.292 4.180 0.112 RESID 97 (S): CA 61.535 61.535 60.517 1.018 RESID 97 (S): CB 64.042 64.042 63.764 0.278 RESID 97 (S): H 8.216 8.216 7.963 0.253 RESID 98 (V): N 116.579 116.579 115.752 0.827 RESID 98 (V): HA 4.884 4.884 4.378 0.506 RESID 98 (V): CA 59.111 59.111 60.627 -1.516 RESID 98 (V): CB 35.051 35.051 34.558 0.493 RESID 98 (V): H 7.288 7.288 7.380 -0.092 RESID 99 (N): N 123.722 123.722 123.062 0.660 RESID 99 (N): HA 4.627 4.627 4.878 -0.251 RESID 99 (N): CA 51.838 51.838 51.650 0.188 RESID 99 (N): CB 40.676 40.676 40.745 -0.070 RESID 99 (N): H 9.179 9.179 8.520 0.659 RESID 100 (N): N 115.148 115.148 118.611 -3.463 RESID 100 (N): HA 4.292 4.292 4.693 -0.401 RESID 100 (N): CA 56.894 56.894 53.778 3.116 RESID 100 (N): CB 38.281 38.281 36.665 1.616 RESID 100 (N): H 8.667 8.667 8.752 -0.085 RESID 101 (N): N 115.201 115.201 115.903 -0.702 RESID 101 (N): HA 4.711 4.711 4.686 0.025 RESID 101 (N): CA 55.306 55.306 54.513 0.793 RESID 101 (N): CB 39.256 39.256 39.752 -0.496 RESID 101 (N): H 8.471 8.471 8.161 0.310 RESID 102 (N): N 116.780 116.780 118.843 -2.063 RESID 102 (N): HA 5.124 5.124 4.895 0.229 RESID 102 (N): CA 51.950 51.950 53.516 -1.566 RESID 102 (N): CB 39.089 39.089 39.659 -0.570 RESID 102 (N): H 7.854 7.854 7.928 -0.074 RESID 103 (A): N 121.808 121.808 123.638 -1.830 RESID 103 (A): HA 3.747 3.747 3.936 -0.189 RESID 103 (A): CA 57.058 57.058 55.660 1.398 RESID 103 (A): CB 19.511 19.511 18.446 1.065 RESID 103 (A): H 7.447 7.447 7.824 -0.377 RESID 104 (K): N 114.873 114.873 117.620 -2.747 RESID 104 (K): HA 3.992 3.992 4.234 -0.242 RESID 104 (K): CA 60.284 60.284 59.379 0.905 RESID 104 (K): CB 32.322 32.322 31.764 0.558 RESID 104 (K): H 8.344 8.344 8.340 0.004 RESID 105 (Q): N 120.720 120.720 119.778 0.942 RESID 105 (Q): HA 4.094 4.094 4.145 -0.051 RESID 105 (Q): CA 59.137 59.137 59.795 -0.659 RESID 105 (Q): CB 28.339 28.339 28.652 -0.313 RESID 105 (Q): H 7.892 7.892 7.424 0.468 RESID 106 (V): N 120.556 120.556 120.316 0.240 RESID 106 (V): HA 3.567 3.567 3.742 -0.175 RESID 106 (V): CA 66.496 66.496 64.960 1.536 RESID 106 (V): CB 31.848 31.848 31.282 0.566 RESID 106 (V): H 8.693 8.693 8.758 -0.065 RESID 107 (A): N 119.655 119.655 121.907 -2.252 RESID 107 (A): HA 3.813 3.813 3.992 -0.179 RESID 107 (A): CA 55.884 55.884 55.541 0.343 RESID 107 (A): CB 18.174 18.174 18.181 -0.007 RESID 107 (A): H 8.750 8.750 8.133 0.617 RESID 108 (S): N 115.469 115.469 114.325 1.144 RESID 108 (S): HA 4.304 4.304 4.230 0.074 RESID 108 (S): CA 61.950 61.950 62.188 -0.238 RESID 108 (S): CB 63.290 63.290 62.888 0.402 RESID 108 (S): H 8.162 8.162 7.726 0.436 RESID 109 (T): N 119.201 119.201 120.582 -1.381 RESID 109 (T): HA 4.052 4.052 4.078 -0.026 RESID 109 (T): CA 67.195 67.195 66.830 0.365 RESID 109 (T): CB 68.832 68.832 68.861 -0.029 RESID 109 (T): H 8.218 8.218 8.144 0.074 RESID 110 (L): N 122.329 122.329 122.704 -0.375 RESID 110 (L): HA 3.920 3.920 3.938 -0.018 RESID 110 (L): CA 59.025 59.025 58.976 0.049 RESID 110 (L): CB 43.211 43.211 41.914 1.297 RESID 110 (L): H 9.083 9.083 8.589 0.494 RESID 111 (S): N 113.018 113.018 114.602 -1.584 RESID 111 (S): HA 3.747 3.747 4.092 -0.345 RESID 111 (S): CA 63.848 63.848 62.702 1.146 RESID 111 (S): CB 63.958 63.958 62.640 1.318 RESID 111 (S): H 8.052 8.052 7.876 0.176 RESID 112 (E): N 122.329 122.329 122.993 -0.664 RESID 112 (E): HA 3.741 3.741 3.936 -0.195 RESID 112 (E): CA 60.431 60.431 59.586 0.845 RESID 112 (E): CB 29.199 29.199 29.501 -0.302 RESID 112 (E): H 8.358 8.358 8.211 0.147 RESID 113 (N): N 113.629 113.629 118.087 -4.458 RESID 113 (N): HA 4.375 4.375 4.546 -0.171 RESID 113 (N): CA 57.523 57.523 56.475 1.048 RESID 113 (N): CB 40.788 40.788 39.175 1.613 RESID 113 (N): H 7.265 7.265 8.475 -1.210 RESID 114 (L): N 118.054 118.054 123.071 -5.017 RESID 114 (L): HA 3.944 3.944 4.139 -0.195 RESID 114 (L): CA 58.619 58.619 58.330 0.290 RESID 114 (L): CB 43.489 43.489 42.195 1.294 RESID 114 (L): H 8.417 8.417 8.543 -0.126 RESID 115 (V): N 115.990 115.990 118.780 -2.790 RESID 115 (V): HA 3.561 3.561 3.599 -0.038 RESID 115 (V): CA 67.730 67.730 66.121 1.609 RESID 115 (V): CB 31.820 31.820 31.777 0.043 RESID 115 (V): H 8.051 8.051 8.653 -0.602 RESID 116 (R): N 116.541 116.541 119.925 -3.384 RESID 116 (R): HA 3.771 3.771 3.964 -0.193 RESID 116 (R): CA 60.552 60.552 59.685 0.866 RESID 116 (R): CB 30.790 30.790 30.029 0.761 RESID 116 (R): H 7.799 7.799 7.562 0.237 RESID 117 (E): N 116.013 116.013 119.559 -3.546 RESID 117 (E): HA 4.627 4.627 4.164 0.463 RESID 117 (E): CA 57.593 57.593 58.941 -1.348 RESID 117 (E): CB 28.952 28.952 29.190 -0.238 RESID 117 (E): H 8.089 8.089 7.964 0.125 RESID 118 (M): N 120.497 120.497 119.871 0.626 RESID 118 (M): HA 4.046 4.046 4.318 -0.272 RESID 118 (M): CA 60.845 60.845 59.647 1.198 RESID 118 (M): CB 34.132 34.132 32.590 1.542 RESID 118 (M): H 8.751 8.751 8.716 0.035 RESID 119 (A): N 119.171 119.171 120.870 -1.699 RESID 119 (A): HA 3.819 3.819 4.028 -0.209 RESID 119 (A): CA 55.979 55.979 55.276 0.703 RESID 119 (A): CB 18.954 18.954 18.298 0.656 RESID 119 (A): H 7.903 7.903 8.425 -0.522 RESID 120 (N): N 115.223 115.223 116.317 -1.094 RESID 120 (N): HA 4.465 4.465 4.531 -0.066 RESID 120 (N): CA 56.480 56.480 55.895 0.585 RESID 120 (N): CB 38.922 38.922 38.469 0.453 RESID 120 (N): H 7.687 7.687 7.956 -0.269 RESID 121 (T): N 117.264 117.264 116.264 1.000 RESID 121 (T): HA 3.956 3.956 4.243 -0.287 RESID 121 (T): CA 67.074 67.074 66.126 0.948 RESID 121 (T): CB 68.247 68.247 68.971 -0.724 RESID 121 (T): H 8.726 8.726 8.039 0.687 RESID 122 (A): N 123.581 123.581 125.293 -1.712 RESID 122 (A): HA 3.956 3.956 4.279 -0.323 RESID 122 (A): CA 55.824 55.824 55.071 0.753 RESID 122 (A): CB 16.782 16.782 18.318 -1.536 RESID 122 (A): H 8.955 8.955 8.728 0.227 RESID 123 (R): N 116.698 116.698 117.762 -1.064 RESID 123 (R): HA 4.190 4.190 4.141 0.049 RESID 123 (R): CA 59.732 59.732 58.991 0.741 RESID 123 (R): CB 30.233 30.233 29.737 0.496 RESID 123 (R): H 7.439 7.439 8.053 -0.614 RESID 124 (R): N 119.231 119.231 118.687 0.544 RESID 124 (R): HA 4.082 4.082 4.120 -0.038 RESID 124 (R): CA 58.240 58.240 57.888 0.352 RESID 124 (R): CB 29.314 29.314 29.931 -0.618 RESID 124 (R): H 7.669 7.669 7.722 -0.053 RESID 125 (Y): N 118.650 118.650 117.563 1.087 RESID 125 (Y): HA 4.567 4.567 4.621 -0.054 RESID 125 (Y): CA 57.748 57.748 57.297 0.451 RESID 125 (Y): CB 38.059 38.059 37.596 0.463 RESID 125 (Y): H 7.606 7.606 7.711 -0.105 RESID 126 (R): N 110.322 110.322 117.673 -7.351 RESID 126 (R): HA 3.789 3.789 4.076 -0.287 RESID 126 (R): CA 57.860 57.860 57.062 0.798 RESID 126 (R): CB 27.866 27.866 27.948 -0.082 RESID 126 (R): H 7.657 7.657 7.694 -0.037 RESID 127 (V): N 120.877 120.877 115.075 5.802 RESID 127 (V): HA 4.004 4.004 4.137 -0.133 RESID 127 (V): CA 62.105 62.105 61.736 0.369 RESID 127 (V): CB 31.681 31.681 32.048 -0.367 RESID 127 (V): H 7.601 7.601 7.816 -0.215 RESID 128 (N): N 125.726 125.726 118.521 7.205 RESID 128 (N): HA 4.663 4.663 4.368 0.295 RESID 128 (N): CA 52.787 52.787 54.028 -1.241 RESID 128 (N): CB 39.476 39.476 38.260 1.216 RESID 128 (N): H 8.604 8.604 7.793 0.811 RESID 129 (V): N 126.963 126.963 122.501 4.462 RESID 129 (V): HA 4.286 4.286 4.404 -0.118 RESID 129 (V): CA 59.637 59.637 58.742 0.895 RESID 129 (V): CB 33.101 33.101 32.170 0.931 RESID 129 (V): H 8.223 8.223 8.242 -0.019 RESID 130 (P): HA 4.435 4.435 4.612 -0.177 RESID 130 (P): CA 63.045 63.045 62.168 0.877 RESID 130 (P): CB 32.795 32.795 32.960 -0.165 RESID 131 (E): N 125.786 125.786 122.890 2.896 RESID 131 (E): HA 3.944 3.944 3.939 0.005 RESID 131 (E): CA 60.431 60.431 60.038 0.393 RESID 131 (E): CB 29.147 29.147 29.030 0.117 RESID 131 (E): H 9.135 9.135 8.943 0.192 RESID 132 (A): N 119.640 119.640 120.257 -0.617 RESID 132 (A): HA 4.183 4.183 4.162 0.021 RESID 132 (A): CA 55.341 55.341 54.643 0.698 RESID 132 (A): CB 18.314 18.314 18.223 0.091 RESID 132 (A): H 9.105 9.105 8.250 0.855 RESID 133 (S): N 114.523 114.523 112.632 1.891 RESID 133 (S): HA 4.328 4.328 4.373 -0.045 RESID 133 (S): CA 61.673 61.673 60.068 1.605 RESID 133 (S): CB 62.621 62.621 63.971 -1.351 RESID 133 (S): H 7.417 7.417 7.936 -0.519 RESID 134 (V): N 124.609 124.609 122.222 2.387 RESID 134 (V): HA 3.495 3.495 3.713 -0.218 RESID 134 (V): CA 66.867 66.867 65.757 1.110 RESID 134 (V): CB 31.514 31.514 31.183 0.331 RESID 134 (V): H 7.731 7.731 7.774 -0.043 RESID 135 (Q): N 118.590 118.590 119.720 -1.130 RESID 135 (Q): HA 3.932 3.932 4.004 -0.072 RESID 135 (Q): CA 59.154 59.154 59.115 0.038 RESID 135 (Q): CB 27.810 27.810 27.226 0.584 RESID 135 (Q): H 8.247 8.247 8.536 -0.289 RESID 136 (A): N 121.867 121.867 121.397 0.470 RESID 136 (A): HA 4.184 4.184 4.084 0.100 RESID 136 (A): CA 55.229 55.229 54.843 0.386 RESID 136 (A): CB 17.924 17.924 17.701 0.223 RESID 136 (A): H 7.617 7.617 7.751 -0.134 RESID 137 (D): N 121.450 121.450 119.140 2.310 RESID 137 (D): HA 4.423 4.423 4.446 -0.023 RESID 137 (D): CA 57.480 57.480 57.138 0.342 RESID 137 (D): CB 41.735 41.735 40.250 1.485 RESID 137 (D): H 8.097 8.097 7.419 0.678 RESID 138 (V): N 121.018 121.018 119.723 1.295 RESID 138 (V): HA 3.543 3.543 3.679 -0.136 RESID 138 (V): CA 67.644 67.644 66.684 0.960 RESID 138 (V): CB 31.625 31.625 31.219 0.406 RESID 138 (V): H 8.630 8.630 8.131 0.499 RESID 139 (S): N 117.279 117.279 116.049 1.230 RESID 139 (S): HA 4.087 4.087 4.332 -0.245 RESID 139 (S): CA 62.191 62.191 61.208 0.983 RESID 139 (S): CB 62.996 62.996 62.996 -0.000 RESID 139 (S): H 8.146 8.146 7.955 0.191 RESID 140 (L): N 123.402 123.402 122.988 0.414 RESID 140 (L): HA 4.184 4.184 4.170 0.014 RESID 140 (L): CA 59.025 59.025 58.164 0.861 RESID 140 (L): CB 42.459 42.459 42.132 0.327 RESID 140 (L): H 8.283 8.283 7.667 0.616 RESID 141 (V): N 112.944 112.944 115.783 -2.839 RESID 141 (V): HA 3.956 3.956 3.696 0.260 RESID 141 (V): CA 66.169 66.169 66.238 -0.069 RESID 141 (V): CB 30.762 30.762 30.503 0.258 RESID 141 (V): H 8.969 8.969 8.093 0.876 RESID 142 (T): N 114.612 114.612 114.288 0.324 RESID 142 (T): HA 4.160 4.160 4.131 0.029 RESID 142 (T): CA 65.668 65.668 66.201 -0.533 RESID 142 (T): CB 68.804 68.804 68.411 0.393 RESID 142 (T): H 8.134 8.134 8.234 -0.100 RESID 143 (S): N 120.124 120.124 118.409 1.715 RESID 143 (S): HA 4.292 4.292 4.205 0.087 RESID 143 (S): CA 62.079 62.079 61.940 0.139 RESID 143 (S): CB 62.928 62.928 62.813 0.115 RESID 143 (S): H 8.014 8.014 8.176 -0.162 RESID 144 (M): N 119.335 119.335 119.223 0.112 RESID 144 (M): HA 4.226 4.226 4.278 -0.052 RESID 144 (M): CA 59.189 59.189 58.470 0.719 RESID 144 (M): CB 33.826 33.826 32.384 1.442 RESID 144 (M): H 8.172 8.172 7.855 0.317 RESID 145 (T): N 107.737 107.737 113.538 -5.801 RESID 145 (T): HA 4.052 4.052 4.060 -0.008 RESID 145 (T): CA 64.659 64.659 66.254 -1.595 RESID 145 (T): CB 69.138 69.138 68.493 0.645 RESID 145 (T): H 7.985 7.985 7.763 0.222 RESID 146 (S): N 113.986 113.986 116.713 -2.727 RESID 146 (S): HA 4.393 4.393 4.204 0.189 RESID 146 (S): CA 60.975 60.975 60.901 0.073 RESID 146 (S): CB 63.847 63.847 63.410 0.438 RESID 146 (S): H 7.802 7.802 8.308 -0.506 RESID 147 (T): N 109.308 109.308 110.881 -1.573 RESID 147 (T): HA 4.405 4.405 4.512 -0.107 RESID 147 (T): CA 61.259 61.259 60.594 0.665 RESID 147 (T): CB 69.556 69.556 69.089 0.467 RESID 147 (T): H 7.206 7.206 7.347 -0.141 RESID 148 (F): N 122.746 122.746 123.561 -0.815 RESID 148 (F): HA 4.441 4.441 4.814 -0.373 RESID 148 (F): CA 58.913 58.913 56.775 2.138 RESID 148 (F): CB 39.952 39.952 40.719 -0.767 RESID 148 (F): H 7.299 7.299 8.108 -0.809 RESID 149 (V): N 124.892 124.892 128.423 -3.531 RESID 149 (V): HA 3.938 3.938 4.000 -0.062 RESID 149 (V): CA 61.233 61.233 60.609 0.624 RESID 149 (V): CB 34.410 34.410 33.454 0.956 RESID 149 (V): H 7.759 7.759 8.472 -0.713 RESID 150 (I): N 124.892 124.892 126.996 -2.104 RESID 150 (I): HA 4.015 4.015 3.962 0.053 RESID 150 (I): CA 60.655 60.655 61.282 -0.627 RESID 150 (I): CB 38.755 38.755 38.101 0.654 RESID 150 (I): H 8.120 8.120 8.187 -0.067 RESID 151 (S): N 121.942 121.942 122.942 -1.000 RESID 151 (S): HA 4.483 4.483 4.604 -0.121 RESID 151 (S): CA 58.136 58.136 57.436 0.700 RESID 151 (S): CB 64.264 64.264 63.366 0.898 RESID 151 (S): H 8.746 8.746 8.794 -0.048 RESID 152 (S): HA 4.453 4.453 4.487 -0.034 RESID 152 (S): CA 58.481 58.481 57.555 0.926 RESID 152 (S): CB 64.188 64.188 62.364 1.824 RESID 153 (Q): N 122.081 122.081 121.181 0.900 RESID 153 (Q): HA 4.325 4.325 4.058 0.267 RESID 153 (Q): CA 56.104 56.104 57.106 -1.002 RESID 153 (Q): CB 29.322 29.322 28.944 0.378 RESID 153 (Q): H 8.404 8.404 8.229 0.175 RESID 154 (T): HA 4.345 4.345 3.988 0.357 RESID 154 (T): CA 62.036 62.036 63.027 -0.991 RESID 154 (T): CB 69.806 69.806 67.746 2.060 RESID 155 (S): N 118.158 118.158 114.055 4.103 RESID 155 (S): HA 4.465 4.465 4.706 -0.241 RESID 155 (S): CA 58.447 58.447 56.926 1.521 RESID 155 (S): CB 64.069 64.069 64.695 -0.627 RESID 155 (S): H 8.275 8.275 8.000 0.275 RESID 156 (V): N 121.614 121.614 116.434 5.180 RESID 156 (V): HA 4.094 4.094 4.293 -0.199 RESID 156 (V): CA 62.553 62.553 62.064 0.489 RESID 156 (V): CB 32.823 32.823 31.750 1.073 RESID 156 (V): H 8.103 8.103 7.912 0.191 RESID 157 (Q): N 123.938 123.938 121.354 2.584 RESID 157 (Q): HA 4.310 4.310 4.974 -0.664 RESID 157 (Q): CA 55.867 55.867 54.780 1.087 RESID 157 (Q): CB 29.370 29.370 32.222 -2.853 RESID 157 (Q): H 8.371 8.371 8.430 -0.059 RESID 158 (M): N 122.300 122.300 118.476 3.824 RESID 158 (M): HA 4.470 4.470 5.445 -0.975 RESID 158 (M): CA 55.720 55.720 54.586 1.134 RESID 158 (M): CB 32.959 32.959 35.439 -2.480 RESID 158 (M): H 8.425 8.425 8.935 -0.510 RESID 159 (G): N 110.605 110.605 107.355 3.250 RESID 159 (G): CA 45.689 45.689 44.844 0.845 RESID 159 (G): H 8.396 8.396 9.190 -0.794 N HA C CA CB H RESID 2 (G): -0.598 ----- ----- 0.404 ----- 0.404 RESID 3 (S): -5.175 0.387 ----- 0.036 1.596 -0.118 RESID 4 (L): -3.768 0.003 ----- 0.908 -0.357 0.210 RESID 5 (G): 22.415 ----- ----- -0.287 ----- 0.304 RESID 6 (D): 1.825 -0.170 ----- 0.633 0.293 0.546 RESID 7 (Q): -0.084 0.160 ----- 0.357 0.200 0.198 RESID 8 (L): 1.086 -0.064 ----- -0.467 0.988 0.791 RESID 9 (T): 3.613 -0.453 ----- 2.644 -0.515 -0.068 RESID 10 (S): -3.637 -0.003 ----- -0.896 -0.198 -0.446 RESID 11 (T): -0.347 -0.048 ----- 0.767 0.187 -0.132 RESID 12 (L): -1.497 -0.018 ----- 0.130 1.101 -0.078 RESID 13 (A): -1.229 -0.186 ----- 0.826 -0.639 0.470 RESID 14 (S): 0.259 -0.023 ----- -0.272 0.157 0.667 RESID 15 (A): -1.801 0.080 ----- 0.188 -0.164 -0.135 RESID 16 (L): -5.600 -0.204 ----- 0.835 0.661 -0.014 RESID 17 (T): 3.920 -0.786 ----- 3.158 -0.254 0.249 RESID 18 (K): -2.628 -0.374 ----- 1.539 1.490 -0.661 RESID 19 (T): -4.947 -0.744 ----- 1.396 -1.456 0.235 RESID 20 (N): 0.635 -0.020 ----- 0.513 1.264 2.645 RESID 21 (T): 2.007 -0.333 ----- 2.807 1.393 1.430 RESID 22 (L): -1.156 -0.473 ----- 0.873 -0.965 -0.399 RESID 23 (K): 0.833 -0.081 ----- 0.953 -0.144 -0.678 RESID 24 (A): -0.148 -0.048 ----- -0.460 0.235 -0.106 RESID 25 (V): 2.934 -0.419 ----- 1.951 0.874 0.496 RESID 26 (S): -3.725 -0.219 ----- 0.754 0.059 -0.135 RESID 27 (A): -1.456 -0.018 ----- 0.187 0.354 0.349 RESID 28 (S): -0.935 0.074 ----- 1.061 0.995 -0.086 RESID 29 (K): -4.152 -0.087 ----- 0.355 -0.425 0.166 RESID 30 (P): ----- 0.111 ----- -1.209 -1.308 ----- RESID 31 (S): 4.288 -0.199 ----- 0.225 0.216 0.506 RESID 32 (A): -1.144 0.249 ----- 1.199 0.186 0.208 RESID 33 (N): -4.622 -0.240 ----- 0.518 0.088 -0.400 RESID 34 (V): 3.520 -0.568 ----- 2.365 -0.134 -0.112 RESID 35 (A): -0.607 -0.259 ----- 0.797 -0.267 -0.007 RESID 36 (V): -2.281 -0.394 ----- 1.932 1.145 0.915 RESID 37 (A): 2.480 -0.199 ----- 1.128 -0.497 0.466 RESID 38 (I): -0.720 -0.213 ----- 0.826 1.242 0.346 RESID 39 (V): -3.087 -0.147 ----- 0.992 0.206 0.251 RESID 40 (T): -1.756 -0.071 ----- 0.312 0.520 0.655 RESID 41 (S): -1.491 0.182 ----- 0.413 0.069 -0.202 RESID 42 (G): -2.194 ----- ----- 1.165 ----- 0.024 RESID 43 (L): -1.018 -0.127 ----- -0.532 1.123 0.131 RESID 44 (K): -0.208 -0.152 ----- 0.807 0.095 0.313 RESID 45 (K): -1.717 0.134 ----- -0.699 0.371 -0.410 RESID 46 (A): -0.759 -0.256 ----- 0.454 1.640 -0.176 RESID 47 (L): -1.020 -0.103 ----- 0.554 -1.192 0.947 RESID 48 (G): -0.674 ----- ----- 0.051 ----- -0.393 RESID 49 (A): 1.128 -0.217 ----- 0.776 -0.381 -0.198 RESID 50 (L): -0.700 -0.246 ----- 1.257 1.962 0.191 RESID 51 (R): 0.501 0.007 ----- 0.220 0.800 0.371 RESID 52 (I): -0.234 0.108 ----- -0.696 -0.332 -0.601 RESID 53 (N): -0.285 -0.050 ----- 0.481 -0.068 -0.185 RESID 54 (A): ----- 0.020 ----- 1.054 -0.114 ----- RESID 55 (G): 1.981 ----- ----- 0.020 ----- -0.328 RESID 56 (V): 3.524 -0.186 ----- 2.208 0.001 0.470 RESID 57 (S): 0.368 -0.164 ----- 1.320 0.097 0.033 RESID 58 (S): -0.189 -0.015 ----- 0.245 -0.307 0.389 RESID 59 (Q): 1.487 -0.053 ----- 0.888 0.500 0.166 RESID 60 (L): -0.075 -0.139 ----- 2.185 1.142 0.614 RESID 61 (T): -0.137 -0.307 ----- 0.956 -0.460 0.997 RESID 62 (S): 0.356 -0.015 ----- 0.161 -0.172 0.629 RESID 63 (A): -0.065 -0.015 ----- 0.401 0.781 -0.128 RESID 64 (V): 0.011 0.033 ----- 0.429 1.234 0.227 RESID 65 (S): 0.911 -0.176 ----- 1.347 0.444 0.202 RESID 66 (Q): -4.056 -0.121 ----- 0.283 0.493 -0.020 RESID 67 (A): -0.939 0.112 ----- 0.384 1.037 -0.517 RESID 68 (V): 2.552 -0.110 ----- 0.796 -0.231 0.913 RESID 69 (A): 3.196 -0.353 ----- 0.954 -0.597 0.831 RESID 70 (N): -2.828 -0.060 ----- -0.612 0.442 -0.586 RESID 71 (V): 3.053 -0.107 ----- -0.549 -0.269 -0.363 RESID 72 (R): -6.837 0.362 ----- -1.401 0.402 0.687 RESID 73 (P): ----- -0.383 ----- 1.379 -0.283 ----- RESID 74 (G): 0.675 ----- ----- 0.147 ----- 0.689 RESID 75 (S): -0.353 -0.238 ----- 3.545 -0.490 -0.368 RESID 76 (S): 0.257 0.160 ----- 0.048 -0.620 -0.042 RESID 77 (P): ----- -0.148 ----- 1.994 0.453 ----- RESID 78 (A): -4.309 0.245 ----- 0.034 0.419 -0.216 RESID 79 (V): 3.721 -0.118 ----- 0.779 1.518 0.186 RESID 80 (Y): -2.953 -0.234 ----- 1.351 2.092 -0.355 RESID 81 (A): -0.815 -0.228 ----- 0.669 2.557 1.044 RESID 82 (K): -1.548 -0.295 ----- 1.312 -0.256 -0.047 RESID 83 (A): 0.029 -0.155 ----- -0.373 0.236 -0.940 RESID 84 (I): -3.953 -0.117 ----- 1.401 1.726 -0.014 RESID 85 (A): -1.002 -0.555 ----- 1.692 1.298 1.219 RESID 86 (A): -6.248 0.235 ----- 0.039 -0.954 -0.067 RESID 87 (P): ----- 0.175 ----- 0.222 -0.447 ----- RESID 88 (S): -5.422 -0.410 ----- 1.668 -0.113 -1.242 RESID 89 (V): 0.254 -0.584 ----- 1.832 0.170 -0.357 RESID 90 (Q): -2.771 -0.201 ----- 1.036 0.085 -0.163 RESID 91 (I): -2.858 0.174 ----- -0.975 -0.776 0.143 RESID 92 (L): 2.730 -0.176 ----- 0.821 -0.715 0.181 RESID 93 (V): -0.052 0.050 ----- 1.970 -0.096 0.553 RESID 94 (S): 3.808 -0.045 ----- 1.728 -0.500 1.022 RESID 95 (S): -2.497 -0.096 ----- 0.942 1.820 0.230 RESID 96 (G): -0.008 ----- ----- -0.067 ----- 0.644 RESID 97 (S): 0.297 0.112 ----- 1.018 0.278 0.253 RESID 98 (V): 0.827 0.506 ----- -1.516 0.493 -0.092 RESID 99 (N): 0.660 -0.251 ----- 0.188 -0.070 0.659 RESID 100 (N): -3.463 -0.401 ----- 3.116 1.616 -0.085 RESID 101 (N): -0.702 0.025 ----- 0.793 -0.496 0.310 RESID 102 (N): -2.063 0.229 ----- -1.566 -0.570 -0.074 RESID 103 (A): -1.830 -0.189 ----- 1.398 1.065 -0.377 RESID 104 (K): -2.747 -0.242 ----- 0.905 0.558 0.004 RESID 105 (Q): 0.942 -0.051 ----- -0.659 -0.313 0.468 RESID 106 (V): 0.240 -0.175 ----- 1.536 0.566 -0.065 RESID 107 (A): -2.252 -0.179 ----- 0.343 -0.007 0.617 RESID 108 (S): 1.144 0.074 ----- -0.238 0.402 0.436 RESID 109 (T): -1.381 -0.026 ----- 0.365 -0.029 0.074 RESID 110 (L): -0.375 -0.018 ----- 0.049 1.297 0.494 RESID 111 (S): -1.584 -0.345 ----- 1.146 1.318 0.176 RESID 112 (E): -0.664 -0.195 ----- 0.845 -0.302 0.147 RESID 113 (N): -4.458 -0.171 ----- 1.048 1.613 -1.210 RESID 114 (L): -5.017 -0.195 ----- 0.290 1.294 -0.126 RESID 115 (V): -2.790 -0.038 ----- 1.609 0.043 -0.602 RESID 116 (R): -3.384 -0.193 ----- 0.866 0.761 0.237 RESID 117 (E): -3.546 0.463 ----- -1.348 -0.238 0.125 RESID 118 (M): 0.626 -0.272 ----- 1.198 1.542 0.035 RESID 119 (A): -1.699 -0.209 ----- 0.703 0.656 -0.522 RESID 120 (N): -1.094 -0.066 ----- 0.585 0.453 -0.269 RESID 121 (T): 1.000 -0.287 ----- 0.948 -0.724 0.687 RESID 122 (A): -1.712 -0.323 ----- 0.753 -1.536 0.227 RESID 123 (R): -1.064 0.049 ----- 0.741 0.496 -0.614 RESID 124 (R): 0.544 -0.038 ----- 0.352 -0.618 -0.053 RESID 125 (Y): 1.087 -0.054 ----- 0.451 0.463 -0.105 RESID 126 (R): -7.351 -0.287 ----- 0.798 -0.082 -0.037 RESID 127 (V): 5.802 -0.133 ----- 0.369 -0.367 -0.215 RESID 128 (N): 7.205 0.295 ----- -1.241 1.216 0.811 RESID 129 (V): 4.462 -0.118 ----- 0.895 0.931 -0.019 RESID 130 (P): ----- -0.177 ----- 0.877 -0.165 ----- RESID 131 (E): 2.896 0.005 ----- 0.393 0.117 0.192 RESID 132 (A): -0.617 0.021 ----- 0.698 0.091 0.855 RESID 133 (S): 1.891 -0.045 ----- 1.605 -1.351 -0.519 RESID 134 (V): 2.387 -0.218 ----- 1.110 0.331 -0.043 RESID 135 (Q): -1.130 -0.072 ----- 0.038 0.584 -0.289 RESID 136 (A): 0.470 0.100 ----- 0.386 0.223 -0.134 RESID 137 (D): 2.310 -0.023 ----- 0.342 1.485 0.678 RESID 138 (V): 1.295 -0.136 ----- 0.960 0.406 0.499 RESID 139 (S): 1.230 -0.245 ----- 0.983 -0.000 0.191 RESID 140 (L): 0.414 0.014 ----- 0.861 0.327 0.616 RESID 141 (V): -2.839 0.260 ----- -0.069 0.258 0.876 RESID 142 (T): 0.324 0.029 ----- -0.533 0.393 -0.100 RESID 143 (S): 1.715 0.087 ----- 0.139 0.115 -0.162 RESID 144 (M): 0.112 -0.052 ----- 0.719 1.442 0.317 RESID 145 (T): -5.801 -0.008 ----- -1.595 0.645 0.222 RESID 146 (S): -2.727 0.189 ----- 0.073 0.438 -0.506 RESID 147 (T): -1.573 -0.107 ----- 0.665 0.467 -0.141 RESID 148 (F): -0.815 -0.373 ----- 2.138 -0.767 -0.809 RESID 149 (V): -3.531 -0.062 ----- 0.624 0.956 -0.713 RESID 150 (I): -2.104 0.053 ----- -0.627 0.654 -0.067 RESID 151 (S): -1.000 -0.121 ----- 0.700 0.898 -0.048 RESID 152 (S): ----- -0.034 ----- 0.926 1.824 ----- RESID 153 (Q): 0.900 0.267 ----- -1.002 0.378 0.175 RESID 154 (T): ----- 0.357 ----- -0.991 2.060 ----- RESID 155 (S): 4.103 -0.241 ----- 1.521 -0.627 0.275 RESID 156 (V): 5.180 -0.199 ----- 0.489 1.073 0.191 RESID 157 (Q): 2.584 -0.664 ----- 1.087 -2.853 -0.059 RESID 158 (M): 3.824 -0.975 ----- 1.134 -2.480 -0.510 RESID 159 (G): 3.250 ----- ----- 0.845 ----- -0.794 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 150 Average Difference: 0.324 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 166 Average Difference: 0.082 +/- 0.249 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: 1.110 ppm Count: 159 Average Difference: -0.635 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 151 Average Difference: -0.269 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 150 Average Difference: -0.110 +/- 0.515 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.585 -0.168 RESID 1 (S): CA 58.904 58.904 57.645 1.259 RESID 1 (S): CB 64.069 64.069 65.557 -1.488 RESID 2 (G): N 110.955 110.955 109.740 1.215 RESID 2 (G): CA 45.689 45.689 45.487 0.202 RESID 2 (G): H 8.620 8.620 8.527 0.093 RESID 3 (S): N 116.638 116.638 120.441 -3.803 RESID 3 (S): HA 4.495 4.495 4.292 0.203 RESID 3 (S): CA 58.386 58.386 58.604 -0.218 RESID 3 (S): CB 64.877 64.877 64.292 0.585 RESID 3 (S): H 8.459 8.459 8.543 -0.084 RESID 4 (L): N 123.760 123.760 127.648 -3.888 RESID 4 (L): HA 4.094 4.094 4.089 0.005 RESID 4 (L): CA 58.973 58.973 56.920 2.053 RESID 4 (L): CB 41.594 41.594 41.475 0.119 RESID 4 (L): H 8.700 8.700 7.917 0.783 RESID 5 (G): N 126.963 126.963 105.512 21.451 RESID 5 (G): CA 46.887 46.887 47.167 -0.280 RESID 5 (G): H 8.814 8.814 8.129 0.685 RESID 6 (D): N 125.167 125.167 123.338 1.829 RESID 6 (D): HA 4.369 4.369 4.521 -0.152 RESID 6 (D): CA 57.972 57.972 57.120 0.852 RESID 6 (D): CB 40.957 40.957 40.458 0.499 RESID 6 (D): H 8.119 8.119 7.608 0.511 RESID 7 (Q): N 119.521 119.521 119.488 0.033 RESID 7 (Q): HA 4.160 4.160 4.047 0.113 RESID 7 (Q): CA 59.404 59.404 58.846 0.558 RESID 7 (Q): CB 29.199 29.199 28.975 0.224 RESID 7 (Q): H 8.398 8.398 7.762 0.636 RESID 8 (L): N 121.234 121.234 120.480 0.754 RESID 8 (L): HA 3.801 3.801 3.951 -0.150 RESID 8 (L): CA 57.722 57.722 58.053 -0.331 RESID 8 (L): CB 42.403 42.403 41.465 0.938 RESID 8 (L): H 9.087 9.087 8.294 0.793 RESID 9 (T): N 116.094 116.094 112.826 3.268 RESID 9 (T): HA 3.513 3.513 3.897 -0.384 RESID 9 (T): CA 68.886 68.886 66.323 2.563 RESID 9 (T): CB 67.968 67.968 68.423 -0.455 RESID 9 (T): H 8.188 8.188 8.346 -0.158 RESID 10 (S): N 115.044 115.044 117.935 -2.891 RESID 10 (S): HA 4.154 4.154 4.123 0.031 RESID 10 (S): CA 61.898 61.898 61.587 0.311 RESID 10 (S): CB 62.900 62.900 63.057 -0.157 RESID 10 (S): H 7.801 7.801 8.361 -0.560 RESID 11 (T): N 119.022 119.022 119.369 -0.347 RESID 11 (T): HA 3.920 3.920 3.895 0.025 RESID 11 (T): CA 67.747 67.747 67.255 0.492 RESID 11 (T): CB 68.804 68.804 68.591 0.213 RESID 11 (T): H 8.147 8.147 8.266 -0.119 RESID 12 (L): N 120.609 120.609 121.608 -0.999 RESID 12 (L): HA 3.890 3.890 3.901 -0.011 RESID 12 (L): CA 58.265 58.265 58.139 0.126 RESID 12 (L): CB 42.598 42.598 41.508 1.090 RESID 12 (L): H 8.368 8.368 8.364 0.004 RESID 13 (A): N 119.231 119.231 120.654 -1.423 RESID 13 (A): HA 3.816 3.816 3.986 -0.170 RESID 13 (A): CA 55.729 55.729 54.852 0.877 RESID 13 (A): CB 17.422 17.422 18.058 -0.636 RESID 13 (A): H 8.755 8.755 8.202 0.553 RESID 14 (S): N 116.251 116.251 115.891 0.360 RESID 14 (S): HA 4.052 4.052 4.093 -0.041 RESID 14 (S): CA 62.079 62.079 62.267 -0.188 RESID 14 (S): CB 63.111 63.111 62.911 0.200 RESID 14 (S): H 8.318 8.318 8.090 0.228 RESID 15 (A): N 121.629 121.629 123.740 -2.111 RESID 15 (A): HA 4.166 4.166 4.084 0.082 RESID 15 (A): CA 54.918 54.918 54.734 0.184 RESID 15 (A): CB 18.397 18.397 18.524 -0.127 RESID 15 (A): H 7.943 7.943 8.047 -0.104 RESID 16 (L): N 112.541 112.541 118.103 -5.562 RESID 16 (L): HA 3.885 3.885 4.088 -0.203 RESID 16 (L): CA 57.731 57.731 56.946 0.785 RESID 16 (L): CB 42.208 42.208 41.502 0.706 RESID 16 (L): H 8.083 8.083 8.010 0.073 RESID 17 (T): N 116.527 116.527 112.360 4.167 RESID 17 (T): HA 3.388 3.388 4.161 -0.773 RESID 17 (T): CA 67.972 67.972 64.828 3.144 RESID 17 (T): CB 68.860 68.860 69.134 -0.274 RESID 17 (T): H 8.044 8.044 7.736 0.308 RESID 18 (K): N 115.841 115.841 118.249 -2.408 RESID 18 (K): HA 4.142 4.142 4.485 -0.343 RESID 18 (K): CA 56.859 56.859 55.369 1.490 RESID 18 (K): CB 34.271 34.271 32.819 1.452 RESID 18 (K): H 6.810 6.810 7.477 -0.667 RESID 19 (T): N 108.482 108.482 113.191 -4.709 RESID 19 (T): HA 4.088 4.088 4.806 -0.718 RESID 19 (T): CA 61.656 61.656 60.300 1.357 RESID 19 (T): CB 70.168 70.168 71.540 -1.372 RESID 19 (T): H 7.419 7.419 7.221 0.198 RESID 20 (N): N 126.031 126.031 125.293 0.738 RESID 20 (N): HA 4.304 4.304 4.337 -0.033 RESID 20 (N): CA 57.247 57.247 56.663 0.584 RESID 20 (N): CB 39.033 39.033 37.717 1.316 RESID 20 (N): H 11.715 11.715 9.139 2.576 RESID 21 (T): N 119.223 119.223 116.929 2.294 RESID 21 (T): HA 3.723 3.723 4.084 -0.361 RESID 21 (T): CA 68.803 68.803 66.285 2.518 RESID 21 (T): CB 70.168 70.168 68.819 1.349 RESID 21 (T): H 10.495 10.495 9.126 1.369 RESID 22 (L): N 119.484 119.484 120.750 -1.266 RESID 22 (L): HA 3.920 3.920 4.407 -0.487 RESID 22 (L): CA 57.360 57.360 56.403 0.957 RESID 22 (L): CB 40.983 40.983 41.864 -0.880 RESID 22 (L): H 7.908 7.908 8.331 -0.423 RESID 23 (K): N 121.033 121.033 120.220 0.813 RESID 23 (K): HA 3.843 3.843 4.027 -0.184 RESID 23 (K): CA 61.078 61.078 59.931 1.147 RESID 23 (K): CB 32.210 32.210 32.237 -0.027 RESID 23 (K): H 7.968 7.968 8.278 -0.310 RESID 24 (A): N 121.376 121.376 121.470 -0.094 RESID 24 (A): HA 4.118 4.118 4.151 -0.033 RESID 24 (A): CA 54.892 54.892 55.144 -0.252 RESID 24 (A): CB 18.564 18.564 18.333 0.231 RESID 24 (A): H 8.239 8.239 8.354 -0.115 RESID 25 (V): N 118.009 118.009 114.108 3.901 RESID 25 (V): HA 3.244 3.244 3.561 -0.317 RESID 25 (V): CA 67.420 67.420 65.620 1.800 RESID 25 (V): CB 31.904 31.904 31.613 0.291 RESID 25 (V): H 7.972 7.972 7.422 0.550 RESID 26 (S): N 113.107 113.107 116.400 -3.293 RESID 26 (S): HA 3.645 3.645 3.932 -0.287 RESID 26 (S): CA 62.157 62.157 61.365 0.792 RESID 26 (S): CB 63.206 63.206 63.229 -0.023 RESID 26 (S): H 8.092 8.092 8.050 0.042 RESID 27 (A): N 122.069 122.069 123.067 -0.998 RESID 27 (A): HA 4.178 4.178 4.204 -0.026 RESID 27 (A): CA 54.504 54.504 54.356 0.148 RESID 27 (A): CB 18.676 18.676 18.199 0.477 RESID 27 (A): H 8.224 8.224 7.792 0.432 RESID 28 (S): N 111.990 111.990 112.418 -0.428 RESID 28 (S): HA 4.298 4.298 4.315 -0.017 RESID 28 (S): CA 60.051 60.051 58.356 1.695 RESID 28 (S): CB 64.376 64.376 63.367 1.009 RESID 28 (S): H 7.441 7.441 7.493 -0.052 RESID 29 (K): N 116.653 116.653 120.528 -3.875 RESID 29 (K): HA 4.010 4.010 4.081 -0.071 RESID 29 (K): CA 56.859 56.859 56.280 0.579 RESID 29 (K): CB 30.957 30.957 31.593 -0.636 RESID 29 (K): H 7.725 7.725 7.528 0.197 RESID 30 (P): HA 4.501 4.501 4.379 0.122 RESID 30 (P): CA 62.709 62.709 63.998 -1.289 RESID 30 (P): CB 30.906 30.906 32.240 -1.334 RESID 31 (S): N 115.595 115.595 111.038 4.557 RESID 31 (S): HA 4.286 4.286 4.506 -0.220 RESID 31 (S): CA 57.739 57.739 57.437 0.302 RESID 31 (S): CB 64.515 64.515 64.483 0.032 RESID 31 (S): H 8.349 8.349 7.781 0.568 RESID 32 (A): N 124.266 124.266 126.268 -2.002 RESID 32 (A): HA 4.351 4.351 4.087 0.265 RESID 32 (A): CA 55.772 55.772 54.346 1.426 RESID 32 (A): CB 18.954 18.954 18.728 0.226 RESID 32 (A): H 9.039 9.039 8.859 0.180 RESID 33 (N): N 111.722 111.722 117.205 -5.483 RESID 33 (N): HA 4.274 4.274 4.451 -0.177 RESID 33 (N): CA 56.402 56.402 55.844 0.558 RESID 33 (N): CB 37.780 37.780 37.918 -0.138 RESID 33 (N): H 8.301 8.301 8.561 -0.260 RESID 34 (V): N 123.804 123.804 116.370 7.434 RESID 34 (V): HA 3.166 3.166 3.653 -0.487 RESID 34 (V): CA 66.634 66.634 64.500 2.134 RESID 34 (V): CB 31.347 31.347 31.107 0.240 RESID 34 (V): H 7.376 7.376 7.212 0.164 RESID 35 (A): N 122.314 122.314 123.162 -0.848 RESID 35 (A): HA 3.591 3.591 3.851 -0.260 RESID 35 (A): CA 56.255 56.255 55.426 0.829 RESID 35 (A): CB 18.063 18.063 18.320 -0.257 RESID 35 (A): H 8.558 8.558 8.390 0.168 RESID 36 (V): N 115.595 115.595 117.885 -2.290 RESID 36 (V): HA 3.316 3.316 3.688 -0.372 RESID 36 (V): CA 67.756 67.756 66.499 1.257 RESID 36 (V): CB 32.099 32.099 31.258 0.841 RESID 36 (V): H 8.507 8.507 7.520 0.987 RESID 37 (A): N 126.247 126.247 122.648 3.599 RESID 37 (A): HA 4.040 4.040 4.222 -0.182 RESID 37 (A): CA 56.048 56.048 54.689 1.359 RESID 37 (A): CB 18.091 18.091 18.668 -0.577 RESID 37 (A): H 7.801 7.801 7.317 0.484 RESID 38 (I): N 118.344 118.344 119.339 -0.995 RESID 38 (I): HA 3.561 3.561 3.749 -0.188 RESID 38 (I): CA 66.263 66.263 65.617 0.646 RESID 38 (I): CB 39.395 39.395 38.226 1.169 RESID 38 (I): H 8.305 8.305 7.964 0.341 RESID 39 (V): N 117.264 117.264 120.220 -2.956 RESID 39 (V): HA 3.573 3.573 3.656 -0.083 RESID 39 (V): CA 67.074 67.074 66.424 0.650 RESID 39 (V): CB 32.127 32.127 31.840 0.287 RESID 39 (V): H 8.331 8.331 8.059 0.272 RESID 40 (T): N 112.303 112.303 114.707 -2.404 RESID 40 (T): HA 3.831 3.831 3.921 -0.090 RESID 40 (T): CA 67.152 67.152 66.567 0.585 RESID 40 (T): CB 68.776 68.776 68.439 0.337 RESID 40 (T): H 9.029 9.029 8.311 0.718 RESID 41 (S): N 117.085 117.085 118.837 -1.752 RESID 41 (S): HA 4.274 4.274 4.148 0.126 RESID 41 (S): CA 62.182 62.182 62.814 -0.632 RESID 41 (S): CB 63.067 63.067 62.876 0.191 RESID 41 (S): H 7.599 7.599 7.819 -0.220 RESID 42 (G): N 107.258 107.258 109.570 -2.312 RESID 42 (G): CA 47.917 47.917 46.808 1.109 RESID 42 (G): H 7.599 7.599 7.704 -0.105 RESID 43 (L): N 122.262 122.262 123.207 -0.945 RESID 43 (L): HA 3.914 3.914 4.103 -0.189 RESID 43 (L): CA 57.782 57.782 57.889 -0.106 RESID 43 (L): CB 42.876 42.876 41.696 1.180 RESID 43 (L): H 8.595 8.595 8.382 0.213 RESID 44 (K): N 118.851 118.851 119.643 -0.792 RESID 44 (K): HA 3.855 3.855 3.994 -0.139 RESID 44 (K): CA 60.604 60.604 59.909 0.695 RESID 44 (K): CB 32.322 32.322 32.216 0.106 RESID 44 (K): H 8.589 8.589 8.288 0.301 RESID 45 (K): N 118.322 118.322 119.825 -1.503 RESID 45 (K): HA 4.160 4.160 4.053 0.107 RESID 45 (K): CA 58.326 58.326 58.881 -0.555 RESID 45 (K): CB 32.492 32.492 32.264 0.228 RESID 45 (K): H 7.189 7.189 7.707 -0.518 RESID 46 (A): N 121.301 121.301 122.030 -0.729 RESID 46 (A): HA 3.831 3.831 4.084 -0.253 RESID 46 (A): CA 55.539 55.539 55.020 0.519 RESID 46 (A): CB 20.152 20.152 18.516 1.636 RESID 46 (A): H 8.060 8.060 7.998 0.062 RESID 47 (L): N 116.206 116.206 117.193 -0.987 RESID 47 (L): HA 3.902 3.902 4.014 -0.112 RESID 47 (L): CA 57.929 57.929 57.285 0.644 RESID 47 (L): CB 40.426 40.426 41.660 -1.234 RESID 47 (L): H 9.045 9.045 8.366 0.679 RESID 48 (G): N 106.001 106.001 106.593 -0.592 RESID 48 (G): CA 46.859 46.859 46.919 -0.060 RESID 48 (G): H 7.739 7.739 8.226 -0.487 RESID 49 (A): N 125.570 125.570 123.911 1.659 RESID 49 (A): HA 4.178 4.178 4.335 -0.157 RESID 49 (A): CA 54.573 54.573 54.041 0.532 RESID 49 (A): CB 18.369 18.369 18.694 -0.325 RESID 49 (A): H 7.763 7.763 7.811 -0.048 RESID 50 (L): N 116.176 116.176 116.926 -0.750 RESID 50 (L): HA 4.178 4.178 4.414 -0.236 RESID 50 (L): CA 54.961 54.961 54.210 0.751 RESID 50 (L): CB 44.213 44.213 41.985 2.228 RESID 50 (L): H 7.519 7.519 7.270 0.249 RESID 51 (R): N 115.327 115.327 115.200 0.127 RESID 51 (R): HA 3.920 3.920 3.903 0.017 RESID 51 (R): CA 56.894 56.894 56.999 -0.105 RESID 51 (R): CB 27.559 27.559 27.233 0.326 RESID 51 (R): H 7.782 7.782 7.406 0.376 RESID 52 (I): N 118.612 118.612 118.120 0.492 RESID 52 (I): HA 4.052 4.052 3.962 0.090 RESID 52 (I): CA 59.465 59.465 60.104 -0.639 RESID 52 (I): CB 36.778 36.778 37.452 -0.674 RESID 52 (I): H 7.381 7.381 7.802 -0.421 RESID 53 (N): N 124.728 124.728 125.529 -0.801 RESID 53 (N): HA 4.435 4.435 4.483 -0.048 RESID 53 (N): CA 54.219 54.219 53.925 0.295 RESID 53 (N): CB 39.897 39.897 39.991 -0.094 RESID 53 (N): H 8.503 8.503 8.597 -0.094 RESID 54 (A): HA 4.064 4.064 4.100 -0.036 RESID 54 (A): CA 55.772 55.772 54.889 0.882 RESID 54 (A): CB 18.926 18.926 18.983 -0.057 RESID 55 (G): N 108.675 108.675 106.818 1.857 RESID 55 (G): CA 47.165 47.165 46.739 0.427 RESID 55 (G): H 8.479 8.479 8.744 -0.265 RESID 56 (V): N 124.251 124.251 121.459 2.792 RESID 56 (V): HA 3.687 3.687 3.758 -0.071 RESID 56 (V): CA 66.160 66.160 64.412 1.748 RESID 56 (V): CB 31.598 31.598 31.906 -0.308 RESID 56 (V): H 8.035 8.035 7.903 0.132 RESID 57 (S): N 115.290 115.290 114.712 0.578 RESID 57 (S): HA 3.992 3.992 4.194 -0.202 RESID 57 (S): CA 62.881 62.881 61.326 1.555 RESID 57 (S): CB 62.733 62.733 62.787 -0.054 RESID 57 (S): H 8.551 8.551 8.447 0.104 RESID 58 (S): N 117.711 117.711 117.708 0.003 RESID 58 (S): HA 4.238 4.238 4.351 -0.113 RESID 58 (S): CA 61.656 61.656 61.696 -0.040 RESID 58 (S): CB 62.800 62.800 63.490 -0.691 RESID 58 (S): H 8.176 8.176 7.883 0.293 RESID 59 (Q): N 122.746 122.746 121.589 1.157 RESID 59 (Q): HA 4.046 4.046 4.092 -0.046 RESID 59 (Q): CA 59.249 59.249 58.363 0.886 RESID 59 (Q): CB 28.980 28.980 28.507 0.473 RESID 59 (Q): H 7.737 7.737 7.642 0.095 RESID 60 (L): N 121.748 121.748 121.774 -0.026 RESID 60 (L): HA 3.980 3.980 4.096 -0.116 RESID 60 (L): CA 60.483 60.483 58.420 2.063 RESID 60 (L): CB 43.378 43.378 42.246 1.132 RESID 60 (L): H 8.804 8.804 8.318 0.486 RESID 61 (T): N 114.366 114.366 112.217 2.149 RESID 61 (T): HA 3.675 3.675 4.005 -0.330 RESID 61 (T): CA 67.713 67.713 66.522 1.192 RESID 61 (T): CB 67.968 67.968 68.295 -0.327 RESID 61 (T): H 8.654 8.654 7.651 1.003 RESID 62 (S): N 119.141 119.141 120.002 -0.861 RESID 62 (S): HA 4.232 4.232 4.203 0.029 RESID 62 (S): CA 62.217 62.217 62.298 -0.081 RESID 62 (S): CB 62.900 62.900 63.005 -0.105 RESID 62 (S): H 8.161 8.161 7.663 0.498 RESID 63 (A): N 124.393 124.393 124.167 0.226 RESID 63 (A): HA 4.178 4.178 4.196 -0.018 RESID 63 (A): CA 55.418 55.418 55.003 0.415 RESID 63 (A): CB 19.066 19.066 18.309 0.757 RESID 63 (A): H 7.921 7.921 8.037 -0.116 RESID 64 (V): N 118.888 118.888 119.163 -0.275 RESID 64 (V): HA 3.765 3.765 3.737 0.028 RESID 64 (V): CA 66.419 66.419 65.972 0.448 RESID 64 (V): CB 31.966 31.966 30.800 1.166 RESID 64 (V): H 8.548 8.548 8.352 0.196 RESID 65 (S): N 115.469 115.469 114.492 0.977 RESID 65 (S): HA 3.920 3.920 4.110 -0.190 RESID 65 (S): CA 63.235 63.235 61.950 1.285 RESID 65 (S): CB 63.291 63.291 62.754 0.537 RESID 65 (S): H 8.360 8.360 8.481 -0.121 RESID 66 (Q): N 118.918 118.918 123.112 -4.194 RESID 66 (Q): HA 3.938 3.938 4.114 -0.176 RESID 66 (Q): CA 58.844 58.844 58.355 0.489 RESID 66 (Q): CB 28.810 28.810 28.349 0.461 RESID 66 (Q): H 7.676 7.676 7.696 -0.020 RESID 67 (A): N 120.720 120.720 120.584 0.136 RESID 67 (A): HA 4.154 4.154 4.107 0.047 RESID 67 (A): CA 55.323 55.323 54.828 0.495 RESID 67 (A): CB 19.483 19.483 18.792 0.691 RESID 67 (A): H 7.390 7.390 7.897 -0.507 RESID 68 (V): N 119.335 119.335 116.994 2.341 RESID 68 (V): HA 3.447 3.447 3.699 -0.252 RESID 68 (V): CA 66.591 66.591 65.304 1.287 RESID 68 (V): CB 31.514 31.514 31.264 0.250 RESID 68 (V): H 9.069 9.069 8.055 1.014 RESID 69 (A): N 122.568 122.568 119.390 3.178 RESID 69 (A): HA 3.962 3.962 4.282 -0.320 RESID 69 (A): CA 54.512 54.512 53.569 0.943 RESID 69 (A): CB 18.035 18.035 18.385 -0.350 RESID 69 (A): H 8.370 8.370 7.710 0.660 RESID 70 (N): N 113.242 113.242 116.292 -3.050 RESID 70 (N): HA 4.651 4.651 4.722 -0.071 RESID 70 (N): CA 52.994 52.994 54.148 -1.154 RESID 70 (N): CB 39.897 39.897 40.099 -0.202 RESID 70 (N): H 6.987 6.987 7.546 -0.559 RESID 71 (V): N 122.456 122.456 119.214 3.242 RESID 71 (V): HA 3.591 3.591 3.740 -0.149 RESID 71 (V): CA 63.037 63.037 63.092 -0.055 RESID 71 (V): CB 31.598 31.598 32.094 -0.496 RESID 71 (V): H 7.284 7.284 7.338 -0.054 RESID 72 (R): N 108.757 108.757 116.512 -7.755 RESID 72 (R): HA 4.387 4.387 4.057 0.330 RESID 72 (R): CA 54.487 54.487 56.198 -1.711 RESID 72 (R): CB 29.840 29.840 27.534 2.307 RESID 72 (R): H 8.700 8.700 7.605 1.095 RESID 73 (P): HA 4.399 4.399 4.621 -0.222 RESID 73 (P): CA 64.339 64.339 63.352 0.987 RESID 73 (P): CB 32.043 32.043 32.075 -0.032 RESID 74 (G): N 111.647 111.647 108.340 3.307 RESID 74 (G): CA 45.188 45.188 45.122 0.066 RESID 74 (G): H 9.447 9.447 8.901 0.546 RESID 75 (S): N 116.057 116.057 116.064 -0.007 RESID 75 (S): HA 4.477 4.477 4.704 -0.227 RESID 75 (S): CA 60.509 60.509 56.539 3.970 RESID 75 (S): CB 64.710 64.710 65.447 -0.737 RESID 75 (S): H 7.600 7.600 8.003 -0.403 RESID 76 (S): N 118.456 118.456 119.133 -0.677 RESID 76 (S): HA 4.693 4.693 4.499 0.194 RESID 76 (S): CA 57.247 57.247 57.537 -0.290 RESID 76 (S): CB 63.011 63.011 63.651 -0.640 RESID 76 (S): H 8.726 8.726 8.881 -0.155 RESID 77 (P): HA 4.262 4.262 4.427 -0.165 RESID 77 (P): CA 66.565 66.565 64.579 1.986 RESID 77 (P): CB 32.350 32.350 31.937 0.413 RESID 78 (A): N 117.189 117.189 121.372 -4.183 RESID 78 (A): HA 4.513 4.513 4.263 0.250 RESID 78 (A): CA 54.590 54.590 54.531 0.059 RESID 78 (A): CB 18.982 18.982 18.592 0.390 RESID 78 (A): H 8.085 8.085 8.308 -0.223 RESID 79 (V): N 119.946 119.946 116.208 3.738 RESID 79 (V): HA 3.609 3.609 3.764 -0.155 RESID 79 (V): CA 66.307 66.307 65.424 0.883 RESID 79 (V): CB 31.820 31.820 30.360 1.460 RESID 79 (V): H 7.741 7.741 7.514 0.227 RESID 80 (Y): N 117.577 117.577 120.273 -2.696 RESID 80 (Y): HA 3.867 3.867 4.029 -0.162 RESID 80 (Y): CA 63.675 63.675 62.513 1.163 RESID 80 (Y): CB 39.924 39.924 37.808 2.116 RESID 80 (Y): H 7.207 7.207 7.507 -0.300 RESID 81 (A): N 118.761 118.761 119.247 -0.486 RESID 81 (A): HA 3.711 3.711 3.941 -0.230 RESID 81 (A): CA 55.781 55.781 55.093 0.688 RESID 81 (A): CB 20.792 20.792 18.256 2.536 RESID 81 (A): H 8.962 8.962 7.966 0.996 RESID 82 (K): N 117.778 117.778 119.520 -1.742 RESID 82 (K): HA 3.807 3.807 4.091 -0.284 RESID 82 (K): CA 60.155 60.155 58.863 1.292 RESID 82 (K): CB 32.322 32.322 32.514 -0.193 RESID 82 (K): H 7.727 7.727 7.639 0.088 RESID 83 (A): N 120.810 120.810 120.650 0.160 RESID 83 (A): HA 4.022 4.022 4.188 -0.166 RESID 83 (A): CA 54.366 54.366 54.712 -0.346 RESID 83 (A): CB 18.453 18.453 18.236 0.217 RESID 83 (A): H 7.182 7.182 8.185 -1.003 RESID 84 (I): N 109.964 109.964 115.105 -5.141 RESID 84 (I): HA 3.861 3.861 4.031 -0.170 RESID 84 (I): CA 63.373 63.373 62.552 0.821 RESID 84 (I): CB 40.342 40.342 38.585 1.757 RESID 84 (I): H 7.109 7.109 7.153 -0.044 RESID 85 (A): N 120.162 120.162 122.066 -1.904 RESID 85 (A): HA 3.777 3.777 4.415 -0.638 RESID 85 (A): CA 55.789 55.789 54.138 1.651 RESID 85 (A): CB 20.931 20.931 19.226 1.705 RESID 85 (A): H 8.770 8.770 7.577 1.193 RESID 86 (A): N 116.824 116.824 123.352 -6.528 RESID 86 (A): HA 4.310 4.310 4.057 0.253 RESID 86 (A): CA 56.756 56.756 56.822 -0.066 RESID 86 (A): CB 15.417 15.417 16.305 -0.888 RESID 86 (A): H 8.513 8.513 8.688 -0.175 RESID 87 (P): HA 4.405 4.405 4.321 0.084 RESID 87 (P): CA 65.185 65.185 65.689 -0.504 RESID 87 (P): CB 30.734 30.734 31.255 -0.521 RESID 88 (S): N 108.653 108.653 113.590 -4.937 RESID 88 (S): HA 3.861 3.861 4.227 -0.366 RESID 88 (S): CA 62.735 62.735 61.204 1.531 RESID 88 (S): CB 63.039 63.039 62.924 0.115 RESID 88 (S): H 6.474 6.474 7.686 -1.212 RESID 89 (V): N 120.951 120.951 123.221 -2.270 RESID 89 (V): HA 3.226 3.226 3.569 -0.343 RESID 89 (V): CA 67.644 67.644 66.842 0.802 RESID 89 (V): CB 30.929 30.929 31.903 -0.974 RESID 89 (V): H 8.220 8.220 8.526 -0.306 RESID 90 (Q): N 117.435 117.435 118.934 -1.499 RESID 90 (Q): HA 3.873 3.873 3.977 -0.104 RESID 90 (Q): CA 59.818 59.818 59.096 0.722 RESID 90 (Q): CB 28.256 28.256 28.360 -0.104 RESID 90 (Q): H 7.922 7.922 8.073 -0.151 RESID 91 (I): N 117.875 117.875 120.173 -2.298 RESID 91 (I): HA 4.052 4.052 3.883 0.169 RESID 91 (I): CA 63.201 63.201 64.233 -1.032 RESID 91 (I): CB 37.613 37.613 38.297 -0.684 RESID 91 (I): H 7.532 7.532 7.409 0.123 RESID 92 (L): N 123.357 123.357 120.989 2.368 RESID 92 (L): HA 3.807 3.807 3.989 -0.182 RESID 92 (L): CA 59.171 59.171 58.375 0.796 RESID 92 (L): CB 41.205 41.205 41.920 -0.715 RESID 92 (L): H 8.481 8.481 8.091 0.390 RESID 93 (V): N 118.180 118.180 118.375 -0.195 RESID 93 (V): HA 3.873 3.873 3.878 -0.005 RESID 93 (V): CA 66.496 66.496 64.646 1.850 RESID 93 (V): CB 31.765 31.765 31.927 -0.162 RESID 93 (V): H 8.777 8.777 8.549 0.228 RESID 94 (S): N 118.471 118.471 114.969 3.502 RESID 94 (S): HA 4.226 4.226 4.341 -0.115 RESID 94 (S): CA 62.390 62.390 60.705 1.685 RESID 94 (S): CB 62.733 62.733 63.126 -0.393 RESID 94 (S): H 8.660 8.660 7.756 0.904 RESID 95 (S): N 112.698 112.698 114.989 -2.291 RESID 95 (S): HA 4.441 4.441 4.566 -0.125 RESID 95 (S): CA 59.301 59.301 58.963 0.338 RESID 95 (S): CB 65.935 65.935 63.814 2.121 RESID 95 (S): H 8.048 8.048 7.861 0.187 RESID 96 (G): N 110.277 110.277 109.111 1.166 RESID 96 (G): CA 45.968 45.968 46.210 -0.242 RESID 96 (G): H 7.955 7.955 7.327 0.628 RESID 97 (S): N 115.595 115.595 115.210 0.385 RESID 97 (S): HA 4.292 4.292 4.182 0.110 RESID 97 (S): CA 61.535 61.535 60.616 0.919 RESID 97 (S): CB 64.042 64.042 63.768 0.274 RESID 97 (S): H 8.216 8.216 7.994 0.222 RESID 98 (V): N 116.579 116.579 115.661 0.918 RESID 98 (V): HA 4.884 4.884 4.380 0.504 RESID 98 (V): CA 59.111 59.111 60.529 -1.418 RESID 98 (V): CB 35.051 35.051 34.711 0.341 RESID 98 (V): H 7.288 7.288 7.428 -0.140 RESID 99 (N): N 123.722 123.722 122.618 1.104 RESID 99 (N): HA 4.627 4.627 4.919 -0.292 RESID 99 (N): CA 51.838 51.838 51.346 0.492 RESID 99 (N): CB 40.676 40.676 41.319 -0.643 RESID 99 (N): H 9.179 9.179 8.441 0.738 RESID 100 (N): N 115.148 115.148 119.347 -4.199 RESID 100 (N): HA 4.292 4.292 4.574 -0.282 RESID 100 (N): CA 56.894 56.894 54.390 2.504 RESID 100 (N): CB 38.281 38.281 36.794 1.487 RESID 100 (N): H 8.667 8.667 8.669 -0.002 RESID 101 (N): N 115.201 115.201 117.452 -2.251 RESID 101 (N): HA 4.711 4.711 4.668 0.043 RESID 101 (N): CA 55.306 55.306 55.205 0.101 RESID 101 (N): CB 39.256 39.256 39.438 -0.182 RESID 101 (N): H 8.471 8.471 8.598 -0.127 RESID 102 (N): N 116.780 116.780 118.524 -1.744 RESID 102 (N): HA 5.124 5.124 4.862 0.262 RESID 102 (N): CA 51.950 51.950 53.715 -1.765 RESID 102 (N): CB 39.089 39.089 40.247 -1.158 RESID 102 (N): H 7.854 7.854 7.826 0.028 RESID 103 (A): N 121.808 121.808 124.182 -2.374 RESID 103 (A): HA 3.747 3.747 3.893 -0.146 RESID 103 (A): CA 57.058 57.058 55.960 1.098 RESID 103 (A): CB 19.511 19.511 18.554 0.957 RESID 103 (A): H 7.447 7.447 8.119 -0.672 RESID 104 (K): N 114.873 114.873 117.468 -2.595 RESID 104 (K): HA 3.992 3.992 4.200 -0.208 RESID 104 (K): CA 60.284 60.284 59.368 0.916 RESID 104 (K): CB 32.322 32.322 31.854 0.468 RESID 104 (K): H 8.344 8.344 8.392 -0.048 RESID 105 (Q): N 120.720 120.720 119.584 1.136 RESID 105 (Q): HA 4.094 4.094 4.138 -0.044 RESID 105 (Q): CA 59.137 59.137 59.697 -0.560 RESID 105 (Q): CB 28.339 28.339 28.631 -0.292 RESID 105 (Q): H 7.892 7.892 7.376 0.516 RESID 106 (V): N 120.556 120.556 120.583 -0.027 RESID 106 (V): HA 3.567 3.567 3.741 -0.174 RESID 106 (V): CA 66.496 66.496 65.073 1.423 RESID 106 (V): CB 31.848 31.848 31.256 0.591 RESID 106 (V): H 8.693 8.693 8.743 -0.050 RESID 107 (A): N 119.655 119.655 121.762 -2.107 RESID 107 (A): HA 3.813 3.813 3.999 -0.186 RESID 107 (A): CA 55.884 55.884 55.470 0.414 RESID 107 (A): CB 18.174 18.174 18.186 -0.012 RESID 107 (A): H 8.750 8.750 8.157 0.593 RESID 108 (S): N 115.469 115.469 114.341 1.128 RESID 108 (S): HA 4.304 4.304 4.252 0.052 RESID 108 (S): CA 61.950 61.950 62.017 -0.067 RESID 108 (S): CB 63.290 63.290 63.108 0.183 RESID 108 (S): H 8.162 8.162 7.806 0.356 RESID 109 (T): N 119.201 119.201 120.295 -1.094 RESID 109 (T): HA 4.052 4.052 4.077 -0.025 RESID 109 (T): CA 67.195 67.195 66.760 0.435 RESID 109 (T): CB 68.832 68.832 68.831 0.001 RESID 109 (T): H 8.218 8.218 8.158 0.060 RESID 110 (L): N 122.329 122.329 122.889 -0.560 RESID 110 (L): HA 3.920 3.920 3.927 -0.007 RESID 110 (L): CA 59.025 59.025 59.007 0.018 RESID 110 (L): CB 43.211 43.211 41.931 1.280 RESID 110 (L): H 9.083 9.083 8.571 0.512 RESID 111 (S): N 113.018 113.018 114.341 -1.323 RESID 111 (S): HA 3.747 3.747 4.092 -0.345 RESID 111 (S): CA 63.848 63.848 62.623 1.226 RESID 111 (S): CB 63.958 63.958 62.652 1.306 RESID 111 (S): H 8.052 8.052 7.881 0.171 RESID 112 (E): N 122.329 122.329 122.560 -0.231 RESID 112 (E): HA 3.741 3.741 3.954 -0.213 RESID 112 (E): CA 60.431 60.431 59.596 0.835 RESID 112 (E): CB 29.199 29.199 29.525 -0.326 RESID 112 (E): H 8.358 8.358 8.031 0.327 RESID 113 (N): N 113.629 113.629 118.015 -4.386 RESID 113 (N): HA 4.375 4.375 4.580 -0.205 RESID 113 (N): CA 57.523 57.523 56.397 1.126 RESID 113 (N): CB 40.788 40.788 39.235 1.553 RESID 113 (N): H 7.265 7.265 8.506 -1.241 RESID 114 (L): N 118.054 118.054 123.283 -5.229 RESID 114 (L): HA 3.944 3.944 4.133 -0.189 RESID 114 (L): CA 58.619 58.619 58.385 0.234 RESID 114 (L): CB 43.489 43.489 42.149 1.340 RESID 114 (L): H 8.417 8.417 8.617 -0.200 RESID 115 (V): N 115.990 115.990 118.583 -2.593 RESID 115 (V): HA 3.561 3.561 3.597 -0.036 RESID 115 (V): CA 67.730 67.730 66.084 1.646 RESID 115 (V): CB 31.820 31.820 31.796 0.024 RESID 115 (V): H 8.051 8.051 8.563 -0.512 RESID 116 (R): N 116.541 116.541 119.934 -3.393 RESID 116 (R): HA 3.771 3.771 3.968 -0.197 RESID 116 (R): CA 60.552 60.552 59.750 0.802 RESID 116 (R): CB 30.790 30.790 29.998 0.792 RESID 116 (R): H 7.799 7.799 7.473 0.326 RESID 117 (E): N 116.013 116.013 119.813 -3.800 RESID 117 (E): HA 4.627 4.627 4.127 0.500 RESID 117 (E): CA 57.593 57.593 59.014 -1.421 RESID 117 (E): CB 28.952 28.952 29.137 -0.185 RESID 117 (E): H 8.089 8.089 8.244 -0.155 RESID 118 (M): N 120.497 120.497 119.100 1.397 RESID 118 (M): HA 4.046 4.046 4.289 -0.243 RESID 118 (M): CA 60.845 60.845 59.543 1.302 RESID 118 (M): CB 34.132 34.132 32.602 1.530 RESID 118 (M): H 8.751 8.751 8.648 0.103 RESID 119 (A): N 119.171 119.171 121.600 -2.429 RESID 119 (A): HA 3.819 3.819 3.996 -0.177 RESID 119 (A): CA 55.979 55.979 55.221 0.758 RESID 119 (A): CB 18.954 18.954 18.306 0.648 RESID 119 (A): H 7.903 7.903 7.974 -0.071 RESID 120 (N): N 115.223 115.223 117.060 -1.837 RESID 120 (N): HA 4.465 4.465 4.448 0.017 RESID 120 (N): CA 56.480 56.480 56.304 0.176 RESID 120 (N): CB 38.922 38.922 38.408 0.514 RESID 120 (N): H 7.687 7.687 7.949 -0.262 RESID 121 (T): N 117.264 117.264 115.998 1.266 RESID 121 (T): HA 3.956 3.956 4.046 -0.090 RESID 121 (T): CA 67.074 67.074 65.948 1.126 RESID 121 (T): CB 68.247 68.247 68.767 -0.520 RESID 121 (T): H 8.726 8.726 8.237 0.489 RESID 122 (A): N 123.581 123.581 124.837 -1.256 RESID 122 (A): HA 3.956 3.956 4.242 -0.286 RESID 122 (A): CA 55.824 55.824 54.952 0.872 RESID 122 (A): CB 16.782 16.782 18.201 -1.419 RESID 122 (A): H 8.955 8.955 8.086 0.869 RESID 123 (R): N 116.698 116.698 117.177 -0.479 RESID 123 (R): HA 4.190 4.190 4.043 0.147 RESID 123 (R): CA 59.732 59.732 59.288 0.444 RESID 123 (R): CB 30.233 30.233 29.922 0.311 RESID 123 (R): H 7.439 7.439 7.932 -0.493 RESID 124 (R): N 119.231 119.231 117.355 1.876 RESID 124 (R): HA 4.082 4.082 4.035 0.047 RESID 124 (R): CA 58.240 58.240 57.745 0.495 RESID 124 (R): CB 29.314 29.314 29.709 -0.395 RESID 124 (R): H 7.669 7.669 7.448 0.221 RESID 125 (Y): N 118.650 118.650 117.654 0.996 RESID 125 (Y): HA 4.567 4.567 4.726 -0.159 RESID 125 (Y): CA 57.748 57.748 56.131 1.617 RESID 125 (Y): CB 38.059 38.059 37.252 0.807 RESID 125 (Y): H 7.606 7.606 7.562 0.044 RESID 126 (R): N 110.322 110.322 116.527 -6.205 RESID 126 (R): HA 3.789 3.789 4.064 -0.275 RESID 126 (R): CA 57.860 57.860 57.560 0.299 RESID 126 (R): CB 27.866 27.866 28.945 -1.079 RESID 126 (R): H 7.657 7.657 7.775 -0.118 RESID 127 (V): N 120.877 120.877 118.618 2.259 RESID 127 (V): HA 4.004 4.004 4.271 -0.267 RESID 127 (V): CA 62.105 62.105 60.593 1.512 RESID 127 (V): CB 31.681 31.681 30.463 1.218 RESID 127 (V): H 7.601 7.601 8.209 -0.608 RESID 128 (N): N 125.726 125.726 120.732 4.994 RESID 128 (N): HA 4.663 4.663 4.569 0.094 RESID 128 (N): CA 52.787 52.787 53.152 -0.365 RESID 128 (N): CB 39.476 39.476 39.275 0.201 RESID 128 (N): H 8.604 8.604 7.841 0.763 RESID 129 (V): N 126.963 126.963 121.254 5.709 RESID 129 (V): HA 4.286 4.286 4.414 -0.128 RESID 129 (V): CA 59.637 59.637 58.505 1.132 RESID 129 (V): CB 33.101 33.101 34.723 -1.622 RESID 129 (V): H 8.223 8.223 8.083 0.140 RESID 130 (P): HA 4.435 4.435 4.567 -0.132 RESID 130 (P): CA 63.045 63.045 62.602 0.443 RESID 130 (P): CB 32.795 32.795 32.603 0.192 RESID 131 (E): N 125.786 125.786 124.279 1.507 RESID 131 (E): HA 3.944 3.944 3.847 0.097 RESID 131 (E): CA 60.431 60.431 59.781 0.650 RESID 131 (E): CB 29.147 29.147 29.551 -0.404 RESID 131 (E): H 9.135 9.135 9.061 0.074 RESID 132 (A): N 119.640 119.640 120.160 -0.520 RESID 132 (A): HA 4.183 4.183 4.183 -0.000 RESID 132 (A): CA 55.341 55.341 54.544 0.797 RESID 132 (A): CB 18.314 18.314 18.283 0.031 RESID 132 (A): H 9.105 9.105 8.332 0.773 RESID 133 (S): N 114.523 114.523 114.183 0.340 RESID 133 (S): HA 4.328 4.328 4.294 0.034 RESID 133 (S): CA 61.673 61.673 60.728 0.945 RESID 133 (S): CB 62.621 62.621 63.899 -1.278 RESID 133 (S): H 7.417 7.417 7.930 -0.513 RESID 134 (V): N 124.609 124.609 121.893 2.716 RESID 134 (V): HA 3.495 3.495 3.704 -0.209 RESID 134 (V): CA 66.867 66.867 66.044 0.823 RESID 134 (V): CB 31.514 31.514 31.175 0.339 RESID 134 (V): H 7.731 7.731 7.989 -0.259 RESID 135 (Q): N 118.590 118.590 118.986 -0.396 RESID 135 (Q): HA 3.932 3.932 3.927 0.005 RESID 135 (Q): CA 59.154 59.154 59.128 0.026 RESID 135 (Q): CB 27.810 27.810 27.407 0.403 RESID 135 (Q): H 8.247 8.247 8.316 -0.069 RESID 136 (A): N 121.867 121.867 121.391 0.476 RESID 136 (A): HA 4.184 4.184 4.080 0.104 RESID 136 (A): CA 55.229 55.229 54.840 0.389 RESID 136 (A): CB 17.924 17.924 17.689 0.235 RESID 136 (A): H 7.617 7.617 7.691 -0.074 RESID 137 (D): N 121.450 121.450 119.341 2.109 RESID 137 (D): HA 4.423 4.423 4.425 -0.002 RESID 137 (D): CA 57.480 57.480 57.235 0.245 RESID 137 (D): CB 41.735 41.735 40.231 1.504 RESID 137 (D): H 8.097 8.097 7.444 0.653 RESID 138 (V): N 121.018 121.018 119.651 1.367 RESID 138 (V): HA 3.543 3.543 3.686 -0.143 RESID 138 (V): CA 67.644 67.644 66.722 0.922 RESID 138 (V): CB 31.625 31.625 31.465 0.161 RESID 138 (V): H 8.630 8.630 8.094 0.536 RESID 139 (S): N 117.279 117.279 116.172 1.107 RESID 139 (S): HA 4.087 4.087 4.374 -0.287 RESID 139 (S): CA 62.191 62.191 62.185 0.006 RESID 139 (S): CB 62.996 62.996 63.291 -0.295 RESID 139 (S): H 8.146 8.146 8.096 0.050 RESID 140 (L): N 123.402 123.402 122.326 1.076 RESID 140 (L): HA 4.184 4.184 4.213 -0.029 RESID 140 (L): CA 59.025 59.025 58.146 0.879 RESID 140 (L): CB 42.459 42.459 42.052 0.407 RESID 140 (L): H 8.283 8.283 7.879 0.404 RESID 141 (V): N 112.944 112.944 115.932 -2.988 RESID 141 (V): HA 3.956 3.956 3.679 0.277 RESID 141 (V): CA 66.169 66.169 66.211 -0.042 RESID 141 (V): CB 30.762 30.762 30.678 0.084 RESID 141 (V): H 8.969 8.969 8.185 0.784 RESID 142 (T): N 114.612 114.612 113.893 0.719 RESID 142 (T): HA 4.160 4.160 4.178 -0.018 RESID 142 (T): CA 65.668 65.668 66.212 -0.544 RESID 142 (T): CB 68.804 68.804 68.465 0.339 RESID 142 (T): H 8.134 8.134 8.050 0.084 RESID 143 (S): N 120.124 120.124 118.694 1.430 RESID 143 (S): HA 4.292 4.292 4.205 0.087 RESID 143 (S): CA 62.079 62.079 62.044 0.035 RESID 143 (S): CB 62.928 62.928 62.699 0.229 RESID 143 (S): H 8.014 8.014 8.051 -0.037 RESID 144 (M): N 119.335 119.335 117.755 1.580 RESID 144 (M): HA 4.226 4.226 4.315 -0.089 RESID 144 (M): CA 59.189 59.189 58.421 0.768 RESID 144 (M): CB 33.826 33.826 32.504 1.322 RESID 144 (M): H 8.172 8.172 7.770 0.402 RESID 145 (T): N 107.737 107.737 112.726 -4.989 RESID 145 (T): HA 4.052 4.052 4.257 -0.205 RESID 145 (T): CA 64.659 64.659 64.553 0.106 RESID 145 (T): CB 69.138 69.138 68.501 0.637 RESID 145 (T): H 7.985 7.985 7.662 0.323 RESID 146 (S): N 113.986 113.986 118.645 -4.659 RESID 146 (S): HA 4.393 4.393 4.225 0.168 RESID 146 (S): CA 60.975 60.975 61.146 -0.171 RESID 146 (S): CB 63.847 63.847 63.153 0.694 RESID 146 (S): H 7.802 7.802 8.370 -0.568 RESID 147 (T): N 109.308 109.308 112.945 -3.637 RESID 147 (T): HA 4.405 4.405 4.525 -0.120 RESID 147 (T): CA 61.259 61.259 60.869 0.390 RESID 147 (T): CB 69.556 69.556 68.998 0.558 RESID 147 (T): H 7.206 7.206 7.597 -0.391 RESID 148 (F): N 122.746 122.746 123.983 -1.237 RESID 148 (F): HA 4.441 4.441 4.768 -0.327 RESID 148 (F): CA 58.913 58.913 57.030 1.883 RESID 148 (F): CB 39.952 39.952 40.682 -0.730 RESID 148 (F): H 7.299 7.299 7.805 -0.506 RESID 149 (V): N 124.892 124.892 126.920 -2.028 RESID 149 (V): HA 3.938 3.938 3.887 0.051 RESID 149 (V): CA 61.233 61.233 60.082 1.151 RESID 149 (V): CB 34.410 34.410 35.088 -0.678 RESID 149 (V): H 7.759 7.759 8.267 -0.508 RESID 150 (I): N 124.892 124.892 127.909 -3.017 RESID 150 (I): HA 4.015 4.015 4.135 -0.120 RESID 150 (I): CA 60.655 60.655 60.845 -0.190 RESID 150 (I): CB 38.755 38.755 36.104 2.651 RESID 150 (I): H 8.120 8.120 8.087 0.033 RESID 151 (S): N 121.942 121.942 121.605 0.337 RESID 151 (S): HA 4.483 4.483 4.599 -0.116 RESID 151 (S): CA 58.136 58.136 57.889 0.247 RESID 151 (S): CB 64.264 64.264 64.418 -0.154 RESID 151 (S): H 8.746 8.746 7.958 0.788 RESID 152 (S): HA 4.453 4.453 4.636 -0.183 RESID 152 (S): CA 58.481 58.481 59.292 -0.811 RESID 152 (S): CB 64.188 64.188 63.837 0.351 RESID 153 (Q): N 122.081 122.081 119.409 2.672 RESID 153 (Q): HA 4.325 4.325 4.395 -0.070 RESID 153 (Q): CA 56.104 56.104 56.298 -0.194 RESID 153 (Q): CB 29.322 29.322 31.107 -1.785 RESID 153 (Q): H 8.404 8.404 8.456 -0.052 RESID 154 (T): HA 4.345 4.345 4.689 -0.344 RESID 154 (T): CA 62.036 62.036 61.425 0.611 RESID 154 (T): CB 69.806 69.806 71.216 -1.410 RESID 155 (S): N 118.158 118.158 116.317 1.841 RESID 155 (S): HA 4.465 4.465 4.536 -0.071 RESID 155 (S): CA 58.447 58.447 56.832 1.615 RESID 155 (S): CB 64.069 64.069 65.721 -1.652 RESID 155 (S): H 8.275 8.275 8.432 -0.157 RESID 156 (V): N 121.614 121.614 122.303 -0.689 RESID 156 (V): HA 4.094 4.094 3.758 0.336 RESID 156 (V): CA 62.553 62.553 64.397 -1.844 RESID 156 (V): CB 32.823 32.823 31.307 1.516 RESID 156 (V): H 8.103 8.103 8.772 -0.669 RESID 157 (Q): N 123.938 123.938 117.857 6.081 RESID 157 (Q): HA 4.310 4.310 4.333 -0.023 RESID 157 (Q): CA 55.867 55.867 56.383 -0.516 RESID 157 (Q): CB 29.370 29.370 29.725 -0.355 RESID 157 (Q): H 8.371 8.371 8.099 0.272 RESID 158 (M): N 122.300 122.300 118.244 4.056 RESID 158 (M): HA 4.470 4.470 4.707 -0.237 RESID 158 (M): CA 55.720 55.720 54.894 0.826 RESID 158 (M): CB 32.959 32.959 35.234 -2.275 RESID 158 (M): H 8.425 8.425 8.086 0.339 RESID 159 (G): N 110.605 110.605 108.325 2.280 RESID 159 (G): CA 45.689 45.689 44.980 0.709 RESID 159 (G): H 8.396 8.396 8.339 0.057 N HA C CA CB H RESID 2 (G): 1.215 ----- ----- 0.202 ----- 0.093 RESID 3 (S): -3.803 0.203 ----- -0.218 0.585 -0.084 RESID 4 (L): -3.888 0.005 ----- 2.053 0.119 0.783 RESID 5 (G): 21.451 ----- ----- -0.280 ----- 0.685 RESID 6 (D): 1.829 -0.152 ----- 0.852 0.499 0.511 RESID 7 (Q): 0.033 0.113 ----- 0.558 0.224 0.636 RESID 8 (L): 0.754 -0.150 ----- -0.331 0.938 0.793 RESID 9 (T): 3.268 -0.384 ----- 2.563 -0.455 -0.158 RESID 10 (S): -2.891 0.031 ----- 0.311 -0.157 -0.560 RESID 11 (T): -0.347 0.025 ----- 0.492 0.213 -0.119 RESID 12 (L): -0.999 -0.011 ----- 0.126 1.090 0.004 RESID 13 (A): -1.423 -0.170 ----- 0.877 -0.636 0.553 RESID 14 (S): 0.360 -0.041 ----- -0.188 0.200 0.228 RESID 15 (A): -2.111 0.082 ----- 0.184 -0.127 -0.104 RESID 16 (L): -5.562 -0.203 ----- 0.785 0.706 0.073 RESID 17 (T): 4.167 -0.773 ----- 3.144 -0.274 0.308 RESID 18 (K): -2.408 -0.343 ----- 1.490 1.452 -0.667 RESID 19 (T): -4.709 -0.718 ----- 1.357 -1.372 0.198 RESID 20 (N): 0.738 -0.033 ----- 0.584 1.316 2.576 RESID 21 (T): 2.294 -0.361 ----- 2.518 1.349 1.369 RESID 22 (L): -1.266 -0.487 ----- 0.957 -0.880 -0.423 RESID 23 (K): 0.813 -0.184 ----- 1.147 -0.027 -0.310 RESID 24 (A): -0.094 -0.033 ----- -0.252 0.231 -0.115 RESID 25 (V): 3.901 -0.317 ----- 1.800 0.291 0.550 RESID 26 (S): -3.293 -0.287 ----- 0.792 -0.023 0.042 RESID 27 (A): -0.998 -0.026 ----- 0.148 0.477 0.432 RESID 28 (S): -0.428 -0.017 ----- 1.695 1.009 -0.052 RESID 29 (K): -3.875 -0.071 ----- 0.579 -0.636 0.197 RESID 30 (P): ----- 0.122 ----- -1.289 -1.334 ----- RESID 31 (S): 4.557 -0.220 ----- 0.302 0.032 0.568 RESID 32 (A): -2.002 0.265 ----- 1.426 0.226 0.180 RESID 33 (N): -5.483 -0.177 ----- 0.558 -0.138 -0.260 RESID 34 (V): 7.434 -0.487 ----- 2.134 0.240 0.164 RESID 35 (A): -0.848 -0.260 ----- 0.829 -0.257 0.168 RESID 36 (V): -2.290 -0.372 ----- 1.257 0.841 0.987 RESID 37 (A): 3.599 -0.182 ----- 1.359 -0.577 0.484 RESID 38 (I): -0.995 -0.188 ----- 0.646 1.169 0.341 RESID 39 (V): -2.956 -0.083 ----- 0.650 0.287 0.272 RESID 40 (T): -2.404 -0.090 ----- 0.585 0.337 0.718 RESID 41 (S): -1.752 0.126 ----- -0.632 0.191 -0.220 RESID 42 (G): -2.312 ----- ----- 1.109 ----- -0.105 RESID 43 (L): -0.945 -0.189 ----- -0.106 1.180 0.213 RESID 44 (K): -0.792 -0.139 ----- 0.695 0.106 0.301 RESID 45 (K): -1.503 0.107 ----- -0.555 0.228 -0.518 RESID 46 (A): -0.729 -0.253 ----- 0.519 1.636 0.062 RESID 47 (L): -0.987 -0.112 ----- 0.644 -1.234 0.679 RESID 48 (G): -0.592 ----- ----- -0.060 ----- -0.487 RESID 49 (A): 1.659 -0.157 ----- 0.532 -0.325 -0.048 RESID 50 (L): -0.750 -0.236 ----- 0.751 2.228 0.249 RESID 51 (R): 0.127 0.017 ----- -0.105 0.326 0.376 RESID 52 (I): 0.492 0.090 ----- -0.639 -0.674 -0.421 RESID 53 (N): -0.801 -0.048 ----- 0.295 -0.094 -0.094 RESID 54 (A): ----- -0.036 ----- 0.882 -0.057 ----- RESID 55 (G): 1.857 ----- ----- 0.427 ----- -0.265 RESID 56 (V): 2.792 -0.071 ----- 1.748 -0.308 0.132 RESID 57 (S): 0.578 -0.202 ----- 1.555 -0.054 0.104 RESID 58 (S): 0.003 -0.113 ----- -0.040 -0.691 0.293 RESID 59 (Q): 1.157 -0.046 ----- 0.886 0.473 0.095 RESID 60 (L): -0.026 -0.116 ----- 2.063 1.132 0.486 RESID 61 (T): 2.149 -0.330 ----- 1.192 -0.327 1.003 RESID 62 (S): -0.861 0.029 ----- -0.081 -0.105 0.498 RESID 63 (A): 0.226 -0.018 ----- 0.415 0.757 -0.116 RESID 64 (V): -0.275 0.028 ----- 0.448 1.166 0.196 RESID 65 (S): 0.977 -0.190 ----- 1.285 0.537 -0.121 RESID 66 (Q): -4.194 -0.176 ----- 0.489 0.461 -0.020 RESID 67 (A): 0.136 0.047 ----- 0.495 0.691 -0.507 RESID 68 (V): 2.341 -0.252 ----- 1.287 0.250 1.014 RESID 69 (A): 3.178 -0.320 ----- 0.943 -0.350 0.660 RESID 70 (N): -3.050 -0.071 ----- -1.154 -0.202 -0.559 RESID 71 (V): 3.242 -0.149 ----- -0.055 -0.496 -0.054 RESID 72 (R): -7.755 0.330 ----- -1.711 2.307 1.095 RESID 73 (P): ----- -0.222 ----- 0.987 -0.032 ----- RESID 74 (G): 3.307 ----- ----- 0.066 ----- 0.546 RESID 75 (S): -0.007 -0.227 ----- 3.970 -0.737 -0.403 RESID 76 (S): -0.677 0.194 ----- -0.290 -0.640 -0.155 RESID 77 (P): ----- -0.165 ----- 1.986 0.413 ----- RESID 78 (A): -4.183 0.250 ----- 0.059 0.390 -0.223 RESID 79 (V): 3.738 -0.155 ----- 0.883 1.460 0.227 RESID 80 (Y): -2.696 -0.162 ----- 1.163 2.116 -0.300 RESID 81 (A): -0.486 -0.230 ----- 0.688 2.536 0.996 RESID 82 (K): -1.742 -0.284 ----- 1.292 -0.193 0.088 RESID 83 (A): 0.160 -0.166 ----- -0.346 0.217 -1.003 RESID 84 (I): -5.141 -0.170 ----- 0.821 1.757 -0.044 RESID 85 (A): -1.904 -0.638 ----- 1.651 1.705 1.193 RESID 86 (A): -6.528 0.253 ----- -0.066 -0.888 -0.175 RESID 87 (P): ----- 0.084 ----- -0.504 -0.521 ----- RESID 88 (S): -4.937 -0.366 ----- 1.531 0.115 -1.212 RESID 89 (V): -2.270 -0.343 ----- 0.802 -0.974 -0.306 RESID 90 (Q): -1.499 -0.104 ----- 0.722 -0.104 -0.151 RESID 91 (I): -2.298 0.169 ----- -1.032 -0.684 0.123 RESID 92 (L): 2.368 -0.182 ----- 0.796 -0.715 0.390 RESID 93 (V): -0.195 -0.005 ----- 1.850 -0.162 0.228 RESID 94 (S): 3.502 -0.115 ----- 1.685 -0.393 0.904 RESID 95 (S): -2.291 -0.125 ----- 0.338 2.121 0.187 RESID 96 (G): 1.166 ----- ----- -0.242 ----- 0.628 RESID 97 (S): 0.385 0.110 ----- 0.919 0.274 0.222 RESID 98 (V): 0.918 0.504 ----- -1.418 0.341 -0.140 RESID 99 (N): 1.104 -0.292 ----- 0.492 -0.643 0.738 RESID 100 (N): -4.199 -0.282 ----- 2.504 1.487 -0.002 RESID 101 (N): -2.251 0.043 ----- 0.101 -0.182 -0.127 RESID 102 (N): -1.744 0.262 ----- -1.765 -1.158 0.028 RESID 103 (A): -2.374 -0.146 ----- 1.098 0.957 -0.672 RESID 104 (K): -2.595 -0.208 ----- 0.916 0.468 -0.048 RESID 105 (Q): 1.136 -0.044 ----- -0.560 -0.292 0.516 RESID 106 (V): -0.027 -0.174 ----- 1.423 0.591 -0.050 RESID 107 (A): -2.107 -0.186 ----- 0.414 -0.012 0.593 RESID 108 (S): 1.128 0.052 ----- -0.067 0.183 0.356 RESID 109 (T): -1.094 -0.025 ----- 0.435 0.001 0.060 RESID 110 (L): -0.560 -0.007 ----- 0.018 1.280 0.512 RESID 111 (S): -1.323 -0.345 ----- 1.226 1.306 0.171 RESID 112 (E): -0.231 -0.213 ----- 0.835 -0.326 0.327 RESID 113 (N): -4.386 -0.205 ----- 1.126 1.553 -1.241 RESID 114 (L): -5.229 -0.189 ----- 0.234 1.340 -0.200 RESID 115 (V): -2.593 -0.036 ----- 1.646 0.024 -0.512 RESID 116 (R): -3.393 -0.197 ----- 0.802 0.792 0.326 RESID 117 (E): -3.800 0.500 ----- -1.421 -0.185 -0.155 RESID 118 (M): 1.397 -0.243 ----- 1.302 1.530 0.103 RESID 119 (A): -2.429 -0.177 ----- 0.758 0.648 -0.071 RESID 120 (N): -1.837 0.017 ----- 0.176 0.514 -0.262 RESID 121 (T): 1.266 -0.090 ----- 1.126 -0.520 0.489 RESID 122 (A): -1.256 -0.286 ----- 0.872 -1.419 0.869 RESID 123 (R): -0.479 0.147 ----- 0.444 0.311 -0.493 RESID 124 (R): 1.876 0.047 ----- 0.495 -0.395 0.221 RESID 125 (Y): 0.996 -0.159 ----- 1.617 0.807 0.044 RESID 126 (R): -6.205 -0.275 ----- 0.299 -1.079 -0.118 RESID 127 (V): 2.259 -0.267 ----- 1.512 1.218 -0.608 RESID 128 (N): 4.994 0.094 ----- -0.365 0.201 0.763 RESID 129 (V): 5.709 -0.128 ----- 1.132 -1.622 0.140 RESID 130 (P): ----- -0.132 ----- 0.443 0.192 ----- RESID 131 (E): 1.507 0.097 ----- 0.650 -0.404 0.074 RESID 132 (A): -0.520 -0.000 ----- 0.797 0.031 0.773 RESID 133 (S): 0.340 0.034 ----- 0.945 -1.278 -0.513 RESID 134 (V): 2.716 -0.209 ----- 0.823 0.339 -0.259 RESID 135 (Q): -0.396 0.005 ----- 0.026 0.403 -0.069 RESID 136 (A): 0.476 0.104 ----- 0.389 0.235 -0.074 RESID 137 (D): 2.109 -0.002 ----- 0.245 1.504 0.653 RESID 138 (V): 1.367 -0.143 ----- 0.922 0.161 0.536 RESID 139 (S): 1.107 -0.287 ----- 0.006 -0.295 0.050 RESID 140 (L): 1.076 -0.029 ----- 0.879 0.407 0.404 RESID 141 (V): -2.988 0.277 ----- -0.042 0.084 0.784 RESID 142 (T): 0.719 -0.018 ----- -0.544 0.339 0.084 RESID 143 (S): 1.430 0.087 ----- 0.035 0.229 -0.037 RESID 144 (M): 1.580 -0.089 ----- 0.768 1.322 0.402 RESID 145 (T): -4.989 -0.205 ----- 0.106 0.637 0.323 RESID 146 (S): -4.659 0.168 ----- -0.171 0.694 -0.568 RESID 147 (T): -3.637 -0.120 ----- 0.390 0.558 -0.391 RESID 148 (F): -1.237 -0.327 ----- 1.883 -0.730 -0.506 RESID 149 (V): -2.028 0.051 ----- 1.151 -0.678 -0.508 RESID 150 (I): -3.017 -0.120 ----- -0.190 2.651 0.033 RESID 151 (S): 0.337 -0.116 ----- 0.247 -0.154 0.788 RESID 152 (S): ----- -0.183 ----- -0.811 0.351 ----- RESID 153 (Q): 2.672 -0.070 ----- -0.194 -1.785 -0.052 RESID 154 (T): ----- -0.344 ----- 0.611 -1.410 ----- RESID 155 (S): 1.841 -0.071 ----- 1.615 -1.652 -0.157 RESID 156 (V): -0.689 0.336 ----- -1.844 1.516 -0.669 RESID 157 (Q): 6.081 -0.023 ----- -0.516 -0.355 0.272 RESID 158 (M): 4.056 -0.237 ----- 0.826 -2.275 0.339 RESID 159 (G): 2.280 ----- ----- 0.709 ----- 0.057 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 150 Average Difference: 0.314 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 166 Average Difference: 0.072 +/- 0.221 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: 1.073 ppm Count: 159 Average Difference: -0.594 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 151 Average Difference: -0.196 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 150 Average Difference: -0.134 +/- 0.505 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (S): HA 4.417 4.417 4.481 -0.064 RESID 1 (S): CA 58.904 58.904 58.235 0.669 RESID 1 (S): CB 64.069 64.069 64.841 -0.772 RESID 2 (G): N 110.955 110.955 109.834 1.121 RESID 2 (G): CA 45.689 45.689 44.953 0.736 RESID 2 (G): H 8.620 8.620 7.924 0.696 RESID 3 (S): N 116.638 116.638 114.918 1.720 RESID 3 (S): HA 4.495 4.495 4.000 0.495 RESID 3 (S): CA 58.386 58.386 58.063 0.323 RESID 3 (S): CB 64.877 64.877 62.146 2.731 RESID 3 (S): H 8.459 8.459 8.100 0.359 RESID 4 (L): N 123.760 123.760 124.159 -0.399 RESID 4 (L): HA 4.094 4.094 4.059 0.035 RESID 4 (L): CA 58.973 58.973 58.065 0.908 RESID 4 (L): CB 41.594 41.594 41.937 -0.343 RESID 4 (L): H 8.700 8.700 8.944 -0.244 RESID 5 (G): N 126.963 126.963 105.572 21.391 RESID 5 (G): CA 46.887 46.887 47.098 -0.211 RESID 5 (G): H 8.814 8.814 8.241 0.573 RESID 6 (D): N 125.167 125.167 123.513 1.654 RESID 6 (D): HA 4.369 4.369 4.503 -0.134 RESID 6 (D): CA 57.972 57.972 57.119 0.853 RESID 6 (D): CB 40.957 40.957 40.651 0.306 RESID 6 (D): H 8.119 8.119 7.638 0.481 RESID 7 (Q): N 119.521 119.521 119.008 0.513 RESID 7 (Q): HA 4.160 4.160 4.038 0.122 RESID 7 (Q): CA 59.404 59.404 59.014 0.390 RESID 7 (Q): CB 29.199 29.199 29.025 0.174 RESID 7 (Q): H 8.398 8.398 8.192 0.206 RESID 8 (L): N 121.234 121.234 120.172 1.062 RESID 8 (L): HA 3.801 3.801 3.945 -0.144 RESID 8 (L): CA 57.722 57.722 58.080 -0.358 RESID 8 (L): CB 42.403 42.403 41.326 1.077 RESID 8 (L): H 9.087 9.087 8.144 0.943 RESID 9 (T): N 116.094 116.094 113.347 2.747 RESID 9 (T): HA 3.513 3.513 3.928 -0.415 RESID 9 (T): CA 68.886 68.886 66.463 2.423 RESID 9 (T): CB 67.968 67.968 68.532 -0.564 RESID 9 (T): H 8.188 8.188 8.773 -0.585 RESID 10 (S): N 115.044 115.044 118.742 -3.698 RESID 10 (S): HA 4.154 4.154 4.226 -0.072 RESID 10 (S): CA 61.898 61.898 62.589 -0.691 RESID 10 (S): CB 62.900 62.900 62.989 -0.089 RESID 10 (S): H 7.801 7.801 8.574 -0.773 RESID 11 (T): N 119.022 119.022 120.239 -1.217 RESID 11 (T): HA 3.920 3.920 3.885 0.035 RESID 11 (T): CA 67.747 67.747 67.266 0.481 RESID 11 (T): CB 68.804 68.804 68.519 0.285 RESID 11 (T): H 8.147 8.147 8.118 0.029 RESID 12 (L): N 120.609 120.609 121.489 -0.880 RESID 12 (L): HA 3.890 3.890 3.861 0.029 RESID 12 (L): CA 58.265 58.265 58.269 -0.004 RESID 12 (L): CB 42.598 42.598 41.415 1.183 RESID 12 (L): H 8.368 8.368 8.397 -0.029 RESID 13 (A): N 119.231 119.231 120.684 -1.453 RESID 13 (A): HA 3.816 3.816 3.990 -0.174 RESID 13 (A): CA 55.729 55.729 54.880 0.849 RESID 13 (A): CB 17.422 17.422 18.062 -0.640 RESID 13 (A): H 8.755 8.755 8.208 0.547 RESID 14 (S): N 116.251 116.251 115.860 0.391 RESID 14 (S): HA 4.052 4.052 4.103 -0.051 RESID 14 (S): CA 62.079 62.079 62.286 -0.207 RESID 14 (S): CB 63.111 63.111 62.926 0.185 RESID 14 (S): H 8.318 8.318 8.076 0.242 RESID 15 (A): N 121.629 121.629 123.830 -2.201 RESID 15 (A): HA 4.166 4.166 4.079 0.087 RESID 15 (A): CA 54.918 54.918 54.773 0.145 RESID 15 (A): CB 18.397 18.397 18.527 -0.130 RESID 15 (A): H 7.943 7.943 8.189 -0.246 RESID 16 (L): N 112.541 112.541 118.212 -5.671 RESID 16 (L): HA 3.885 3.885 4.081 -0.196 RESID 16 (L): CA 57.731 57.731 57.029 0.702 RESID 16 (L): CB 42.208 42.208 41.556 0.652 RESID 16 (L): H 8.083 8.083 8.113 -0.030 RESID 17 (T): N 116.527 116.527 112.867 3.660 RESID 17 (T): HA 3.388 3.388 4.161 -0.773 RESID 17 (T): CA 67.972 67.972 65.355 2.617 RESID 17 (T): CB 68.860 68.860 69.036 -0.176 RESID 17 (T): H 8.044 8.044 7.738 0.306 RESID 18 (K): N 115.841 115.841 117.936 -2.095 RESID 18 (K): HA 4.142 4.142 4.524 -0.382 RESID 18 (K): CA 56.859 56.859 55.176 1.683 RESID 18 (K): CB 34.271 34.271 32.794 1.477 RESID 18 (K): H 6.810 6.810 7.455 -0.645 RESID 19 (T): N 108.482 108.482 112.838 -4.356 RESID 19 (T): HA 4.088 4.088 4.907 -0.819 RESID 19 (T): CA 61.656 61.656 60.156 1.500 RESID 19 (T): CB 70.168 70.168 71.806 -1.639 RESID 19 (T): H 7.419 7.419 7.230 0.189 RESID 20 (N): N 126.031 126.031 125.007 1.024 RESID 20 (N): HA 4.304 4.304 4.370 -0.066 RESID 20 (N): CA 57.247 57.247 56.379 0.868 RESID 20 (N): CB 39.033 39.033 37.648 1.385 RESID 20 (N): H 11.715 11.715 9.003 2.712 RESID 21 (T): N 119.223 119.223 115.776 3.447 RESID 21 (T): HA 3.723 3.723 4.044 -0.321 RESID 21 (T): CA 68.803 68.803 65.796 3.007 RESID 21 (T): CB 70.168 70.168 68.739 1.429 RESID 21 (T): H 10.495 10.495 8.572 1.923 RESID 22 (L): N 119.484 119.484 119.810 -0.326 RESID 22 (L): HA 3.920 3.920 4.489 -0.569 RESID 22 (L): CA 57.360 57.360 56.126 1.234 RESID 22 (L): CB 40.983 40.983 42.304 -1.321 RESID 22 (L): H 7.908 7.908 8.258 -0.350 RESID 23 (K): N 121.033 121.033 120.473 0.560 RESID 23 (K): HA 3.843 3.843 4.024 -0.181 RESID 23 (K): CA 61.078 61.078 60.008 1.070 RESID 23 (K): CB 32.210 32.210 32.271 -0.061 RESID 23 (K): H 7.968 7.968 8.192 -0.224 RESID 24 (A): N 121.376 121.376 121.810 -0.434 RESID 24 (A): HA 4.118 4.118 4.073 0.045 RESID 24 (A): CA 54.892 54.892 55.480 -0.588 RESID 24 (A): CB 18.564 18.564 18.452 0.112 RESID 24 (A): H 8.239 8.239 8.357 -0.118 RESID 25 (V): N 118.009 118.009 113.864 4.145 RESID 25 (V): HA 3.244 3.244 3.546 -0.302 RESID 25 (V): CA 67.420 67.420 65.533 1.887 RESID 25 (V): CB 31.904 31.904 31.610 0.294 RESID 25 (V): H 7.972 7.972 7.564 0.408 RESID 26 (S): N 113.107 113.107 116.431 -3.324 RESID 26 (S): HA 3.645 3.645 3.950 -0.305 RESID 26 (S): CA 62.157 62.157 61.356 0.801 RESID 26 (S): CB 63.206 63.206 63.254 -0.048 RESID 26 (S): H 8.092 8.092 8.005 0.087 RESID 27 (A): N 122.069 122.069 123.054 -0.985 RESID 27 (A): HA 4.178 4.178 4.249 -0.071 RESID 27 (A): CA 54.504 54.504 54.329 0.175 RESID 27 (A): CB 18.676 18.676 18.340 0.336 RESID 27 (A): H 8.224 8.224 7.986 0.238 RESID 28 (S): N 111.990 111.990 112.758 -0.768 RESID 28 (S): HA 4.298 4.298 4.282 0.016 RESID 28 (S): CA 60.051 60.051 59.639 0.412 RESID 28 (S): CB 64.376 64.376 63.745 0.631 RESID 28 (S): H 7.441 7.441 7.532 -0.091 RESID 29 (K): N 116.653 116.653 120.640 -3.987 RESID 29 (K): HA 4.010 4.010 4.071 -0.061 RESID 29 (K): CA 56.859 56.859 56.292 0.567 RESID 29 (K): CB 30.957 30.957 31.337 -0.380 RESID 29 (K): H 7.725 7.725 7.560 0.165 RESID 30 (P): HA 4.501 4.501 4.385 0.116 RESID 30 (P): CA 62.709 62.709 63.919 -1.210 RESID 30 (P): CB 30.906 30.906 32.224 -1.318 RESID 31 (S): N 115.595 115.595 111.167 4.428 RESID 31 (S): HA 4.286 4.286 4.486 -0.200 RESID 31 (S): CA 57.739 57.739 57.471 0.267 RESID 31 (S): CB 64.515 64.515 64.270 0.245 RESID 31 (S): H 8.349 8.349 7.854 0.495 RESID 32 (A): N 124.266 124.266 125.455 -1.189 RESID 32 (A): HA 4.351 4.351 4.105 0.246 RESID 32 (A): CA 55.772 55.772 54.569 1.203 RESID 32 (A): CB 18.954 18.954 18.765 0.190 RESID 32 (A): H 9.039 9.039 8.821 0.218 RESID 33 (N): N 111.722 111.722 116.387 -4.665 RESID 33 (N): HA 4.274 4.274 4.519 -0.245 RESID 33 (N): CA 56.402 56.402 55.774 0.628 RESID 33 (N): CB 37.780 37.780 37.609 0.171 RESID 33 (N): H 8.301 8.301 8.707 -0.406 RESID 34 (V): N 123.804 123.804 120.207 3.597 RESID 34 (V): HA 3.166 3.166 3.699 -0.533 RESID 34 (V): CA 66.634 66.634 64.312 2.322 RESID 34 (V): CB 31.347 31.347 31.472 -0.125 RESID 34 (V): H 7.376 7.376 7.471 -0.095 RESID 35 (A): N 122.314 122.314 122.899 -0.585 RESID 35 (A): HA 3.591 3.591 3.800 -0.209 RESID 35 (A): CA 56.255 56.255 55.431 0.824 RESID 35 (A): CB 18.063 18.063 18.261 -0.198 RESID 35 (A): H 8.558 8.558 8.540 0.018 RESID 36 (V): N 115.595 115.595 117.776 -2.181 RESID 36 (V): HA 3.316 3.316 3.689 -0.373 RESID 36 (V): CA 67.756 67.756 66.450 1.306 RESID 36 (V): CB 32.099 32.099 31.146 0.953 RESID 36 (V): H 8.507 8.507 7.578 0.929 RESID 37 (A): N 126.247 126.247 123.689 2.558 RESID 37 (A): HA 4.040 4.040 4.216 -0.176 RESID 37 (A): CA 56.048 56.048 54.906 1.142 RESID 37 (A): CB 18.091 18.091 18.596 -0.505 RESID 37 (A): H 7.801 7.801 7.326 0.475 RESID 38 (I): N 118.344 118.344 119.105 -0.761 RESID 38 (I): HA 3.561 3.561 3.762 -0.201 RESID 38 (I): CA 66.263 66.263 65.488 0.775 RESID 38 (I): CB 39.395 39.395 38.167 1.228 RESID 38 (I): H 8.305 8.305 7.966 0.339 RESID 39 (V): N 117.264 117.264 120.393 -3.129 RESID 39 (V): HA 3.573 3.573 3.735 -0.162 RESID 39 (V): CA 67.074 67.074 66.061 1.013 RESID 39 (V): CB 32.127 32.127 31.925 0.202 RESID 39 (V): H 8.331 8.331 8.170 0.161 RESID 40 (T): N 112.303 112.303 114.383 -2.080 RESID 40 (T): HA 3.831 3.831 3.919 -0.088 RESID 40 (T): CA 67.152 67.152 67.093 0.059 RESID 40 (T): CB 68.776 68.776 68.289 0.487 RESID 40 (T): H 9.029 9.029 8.341 0.688 RESID 41 (S): N 117.085 117.085 118.533 -1.448 RESID 41 (S): HA 4.274 4.274 4.066 0.208 RESID 41 (S): CA 62.182 62.182 61.862 0.320 RESID 41 (S): CB 63.067 63.067 62.929 0.138 RESID 41 (S): H 7.599 7.599 7.782 -0.183 RESID 42 (G): N 107.258 107.258 109.420 -2.162 RESID 42 (G): CA 47.917 47.917 46.710 1.207 RESID 42 (G): H 7.599 7.599 7.564 0.035 RESID 43 (L): N 122.262 122.262 122.905 -0.643 RESID 43 (L): HA 3.914 3.914 3.876 0.038 RESID 43 (L): CA 57.782 57.782 58.089 -0.307 RESID 43 (L): CB 42.876 42.876 41.679 1.197 RESID 43 (L): H 8.595 8.595 8.353 0.242 RESID 44 (K): N 118.851 118.851 118.566 0.285 RESID 44 (K): HA 3.855 3.855 3.957 -0.102 RESID 44 (K): CA 60.604 60.604 60.060 0.544 RESID 44 (K): CB 32.322 32.322 32.096 0.226 RESID 44 (K): H 8.589 8.589 8.409 0.180 RESID 45 (K): N 118.322 118.322 120.125 -1.803 RESID 45 (K): HA 4.160 4.160 4.057 0.103 RESID 45 (K): CA 58.326 58.326 58.858 -0.532 RESID 45 (K): CB 32.492 32.492 32.225 0.267 RESID 45 (K): H 7.189 7.189 7.669 -0.480 RESID 46 (A): N 121.301 121.301 122.242 -0.941 RESID 46 (A): HA 3.831 3.831 4.095 -0.264 RESID 46 (A): CA 55.539 55.539 55.056 0.483 RESID 46 (A): CB 20.152 20.152 18.518 1.634 RESID 46 (A): H 8.060 8.060 8.244 -0.184 RESID 47 (L): N 116.206 116.206 117.235 -1.029 RESID 47 (L): HA 3.902 3.902 3.999 -0.097 RESID 47 (L): CA 57.929 57.929 57.471 0.458 RESID 47 (L): CB 40.426 40.426 41.649 -1.223 RESID 47 (L): H 9.045 9.045 8.342 0.703 RESID 48 (G): N 106.001 106.001 106.388 -0.387 RESID 48 (G): CA 46.859 46.859 46.761 0.098 RESID 48 (G): H 7.739 7.739 8.258 -0.519 RESID 49 (A): N 125.570 125.570 123.919 1.651 RESID 49 (A): HA 4.178 4.178 4.351 -0.173 RESID 49 (A): CA 54.573 54.573 54.071 0.502 RESID 49 (A): CB 18.369 18.369 18.736 -0.367 RESID 49 (A): H 7.763 7.763 8.089 -0.326 RESID 50 (L): N 116.176 116.176 116.731 -0.555 RESID 50 (L): HA 4.178 4.178 4.471 -0.293 RESID 50 (L): CA 54.961 54.961 53.883 1.079 RESID 50 (L): CB 44.213 44.213 42.248 1.965 RESID 50 (L): H 7.519 7.519 7.407 0.112 RESID 51 (R): N 115.327 115.327 115.374 -0.047 RESID 51 (R): HA 3.920 3.920 3.911 0.009 RESID 51 (R): CA 56.894 56.894 56.903 -0.009 RESID 51 (R): CB 27.559 27.559 27.208 0.351 RESID 51 (R): H 7.782 7.782 7.428 0.354 RESID 52 (I): N 118.612 118.612 118.116 0.496 RESID 52 (I): HA 4.052 4.052 3.926 0.126 RESID 52 (I): CA 59.465 59.465 60.214 -0.749 RESID 52 (I): CB 36.778 36.778 37.422 -0.644 RESID 52 (I): H 7.381 7.381 7.974 -0.593 RESID 53 (N): N 124.728 124.728 124.846 -0.118 RESID 53 (N): HA 4.435 4.435 4.483 -0.048 RESID 53 (N): CA 54.219 54.219 53.785 0.434 RESID 53 (N): CB 39.897 39.897 39.940 -0.043 RESID 53 (N): H 8.503 8.503 8.677 -0.174 RESID 54 (A): HA 4.064 4.064 4.109 -0.045 RESID 54 (A): CA 55.772 55.772 54.733 1.040 RESID 54 (A): CB 18.926 18.926 18.978 -0.052 RESID 55 (G): N 108.675 108.675 108.244 0.431 RESID 55 (G): CA 47.165 47.165 47.203 -0.038 RESID 55 (G): H 8.479 8.479 8.817 -0.338 RESID 56 (V): N 124.251 124.251 120.572 3.679 RESID 56 (V): HA 3.687 3.687 3.932 -0.245 RESID 56 (V): CA 66.160 66.160 64.189 1.971 RESID 56 (V): CB 31.598 31.598 31.792 -0.194 RESID 56 (V): H 8.035 8.035 7.528 0.507 RESID 57 (S): N 115.290 115.290 115.653 -0.363 RESID 57 (S): HA 3.992 3.992 4.208 -0.216 RESID 57 (S): CA 62.881 62.881 61.550 1.331 RESID 57 (S): CB 62.733 62.733 62.474 0.259 RESID 57 (S): H 8.551 8.551 8.473 0.078 RESID 58 (S): N 117.711 117.711 117.972 -0.261 RESID 58 (S): HA 4.238 4.238 4.330 -0.092 RESID 58 (S): CA 61.656 61.656 60.742 0.914 RESID 58 (S): CB 62.800 62.800 63.096 -0.296 RESID 58 (S): H 8.176 8.176 7.824 0.352 RESID 59 (Q): N 122.746 122.746 121.560 1.186 RESID 59 (Q): HA 4.046 4.046 4.137 -0.091 RESID 59 (Q): CA 59.249 59.249 58.262 0.987 RESID 59 (Q): CB 28.980 28.980 28.437 0.543 RESID 59 (Q): H 7.737 7.737 7.624 0.113 RESID 60 (L): N 121.748 121.748 121.797 -0.049 RESID 60 (L): HA 3.980 3.980 4.086 -0.106 RESID 60 (L): CA 60.483 60.483 58.749 1.734 RESID 60 (L): CB 43.378 43.378 42.153 1.226 RESID 60 (L): H 8.804 8.804 8.179 0.625 RESID 61 (T): N 114.366 114.366 113.260 1.106 RESID 61 (T): HA 3.675 3.675 4.007 -0.332 RESID 61 (T): CA 67.713 67.713 66.798 0.915 RESID 61 (T): CB 67.968 67.968 68.525 -0.557 RESID 61 (T): H 8.654 8.654 7.606 1.048 RESID 62 (S): N 119.141 119.141 119.016 0.125 RESID 62 (S): HA 4.232 4.232 4.261 -0.029 RESID 62 (S): CA 62.217 62.217 62.089 0.128 RESID 62 (S): CB 62.900 62.900 62.995 -0.095 RESID 62 (S): H 8.161 8.161 7.535 0.626 RESID 63 (A): N 124.393 124.393 124.414 -0.021 RESID 63 (A): HA 4.178 4.178 4.193 -0.015 RESID 63 (A): CA 55.418 55.418 54.999 0.418 RESID 63 (A): CB 19.066 19.066 18.286 0.780 RESID 63 (A): H 7.921 7.921 8.076 -0.155 RESID 64 (V): N 118.888 118.888 119.017 -0.129 RESID 64 (V): HA 3.765 3.765 3.739 0.026 RESID 64 (V): CA 66.419 66.419 65.791 0.628 RESID 64 (V): CB 31.966 31.966 30.983 0.983 RESID 64 (V): H 8.548 8.548 8.392 0.156 RESID 65 (S): N 115.469 115.469 114.875 0.594 RESID 65 (S): HA 3.920 3.920 4.103 -0.183 RESID 65 (S): CA 63.235 63.235 61.992 1.243 RESID 65 (S): CB 63.291 63.291 62.855 0.436 RESID 65 (S): H 8.360 8.360 8.134 0.226 RESID 66 (Q): N 118.918 118.918 122.768 -3.850 RESID 66 (Q): HA 3.938 3.938 4.090 -0.152 RESID 66 (Q): CA 58.844 58.844 58.649 0.195 RESID 66 (Q): CB 28.810 28.810 28.506 0.304 RESID 66 (Q): H 7.676 7.676 7.486 0.190 RESID 67 (A): N 120.720 120.720 120.651 0.069 RESID 67 (A): HA 4.154 4.154 4.107 0.047 RESID 67 (A): CA 55.323 55.323 54.908 0.415 RESID 67 (A): CB 19.483 19.483 18.791 0.692 RESID 67 (A): H 7.390 7.390 7.880 -0.490 RESID 68 (V): N 119.335 119.335 116.715 2.620 RESID 68 (V): HA 3.447 3.447 3.727 -0.280 RESID 68 (V): CA 66.591 66.591 65.138 1.453 RESID 68 (V): CB 31.514 31.514 31.222 0.292 RESID 68 (V): H 9.069 9.069 7.977 1.092 RESID 69 (A): N 122.568 122.568 119.569 2.999 RESID 69 (A): HA 3.962 3.962 4.313 -0.351 RESID 69 (A): CA 54.512 54.512 53.527 0.985 RESID 69 (A): CB 18.035 18.035 18.541 -0.506 RESID 69 (A): H 8.370 8.370 7.708 0.662 RESID 70 (N): N 113.242 113.242 116.554 -3.312 RESID 70 (N): HA 4.651 4.651 4.703 -0.052 RESID 70 (N): CA 52.994 52.994 54.260 -1.266 RESID 70 (N): CB 39.897 39.897 39.827 0.070 RESID 70 (N): H 6.987 6.987 7.523 -0.536 RESID 71 (V): N 122.456 122.456 120.097 2.359 RESID 71 (V): HA 3.591 3.591 3.758 -0.167 RESID 71 (V): CA 63.037 63.037 62.805 0.232 RESID 71 (V): CB 31.598 31.598 32.022 -0.424 RESID 71 (V): H 7.284 7.284 7.509 -0.225 RESID 72 (R): N 108.757 108.757 116.936 -8.179 RESID 72 (R): HA 4.387 4.387 4.036 0.351 RESID 72 (R): CA 54.487 54.487 56.427 -1.940 RESID 72 (R): CB 29.840 29.840 27.522 2.318 RESID 72 (R): H 8.700 8.700 7.724 0.976 RESID 73 (P): HA 4.399 4.399 4.634 -0.235 RESID 73 (P): CA 64.339 64.339 63.336 1.003 RESID 73 (P): CB 32.043 32.043 32.082 -0.039 RESID 74 (G): N 111.647 111.647 108.930 2.717 RESID 74 (G): CA 45.188 45.188 44.999 0.189 RESID 74 (G): H 9.447 9.447 8.963 0.484 RESID 75 (S): N 116.057 116.057 116.402 -0.345 RESID 75 (S): HA 4.477 4.477 4.678 -0.201 RESID 75 (S): CA 60.509 60.509 56.648 3.861 RESID 75 (S): CB 64.710 64.710 65.382 -0.672 RESID 75 (S): H 7.600 7.600 7.957 -0.357 RESID 76 (S): N 118.456 118.456 118.985 -0.529 RESID 76 (S): HA 4.693 4.693 4.505 0.188 RESID 76 (S): CA 57.247 57.247 57.566 -0.319 RESID 76 (S): CB 63.011 63.011 63.662 -0.651 RESID 76 (S): H 8.726 8.726 8.860 -0.134 RESID 77 (P): HA 4.262 4.262 4.439 -0.177 RESID 77 (P): CA 66.565 66.565 64.576 1.989 RESID 77 (P): CB 32.350 32.350 31.930 0.420 RESID 78 (A): N 117.189 117.189 121.435 -4.246 RESID 78 (A): HA 4.513 4.513 4.270 0.243 RESID 78 (A): CA 54.590 54.590 54.531 0.059 RESID 78 (A): CB 18.982 18.982 18.596 0.386 RESID 78 (A): H 8.085 8.085 8.318 -0.233 RESID 79 (V): N 119.946 119.946 116.184 3.762 RESID 79 (V): HA 3.609 3.609 3.756 -0.147 RESID 79 (V): CA 66.307 66.307 65.435 0.872 RESID 79 (V): CB 31.820 31.820 30.338 1.482 RESID 79 (V): H 7.741 7.741 7.508 0.233 RESID 80 (Y): N 117.577 117.577 120.278 -2.701 RESID 80 (Y): HA 3.867 3.867 4.040 -0.173 RESID 80 (Y): CA 63.675 63.675 62.490 1.185 RESID 80 (Y): CB 39.924 39.924 37.753 2.171 RESID 80 (Y): H 7.207 7.207 7.496 -0.289 RESID 81 (A): N 118.761 118.761 119.299 -0.538 RESID 81 (A): HA 3.711 3.711 3.939 -0.228 RESID 81 (A): CA 55.781 55.781 55.116 0.665 RESID 81 (A): CB 20.792 20.792 18.233 2.559 RESID 81 (A): H 8.962 8.962 7.984 0.978 RESID 82 (K): N 117.778 117.778 119.487 -1.709 RESID 82 (K): HA 3.807 3.807 4.104 -0.297 RESID 82 (K): CA 60.155 60.155 58.849 1.306 RESID 82 (K): CB 32.322 32.322 32.572 -0.250 RESID 82 (K): H 7.727 7.727 7.651 0.076 RESID 83 (A): N 120.810 120.810 120.907 -0.097 RESID 83 (A): HA 4.022 4.022 4.176 -0.154 RESID 83 (A): CA 54.366 54.366 54.784 -0.418 RESID 83 (A): CB 18.453 18.453 18.221 0.232 RESID 83 (A): H 7.182 7.182 8.133 -0.951 RESID 84 (I): N 109.964 109.964 114.910 -4.946 RESID 84 (I): HA 3.861 3.861 4.017 -0.156 RESID 84 (I): CA 63.373 63.373 62.579 0.794 RESID 84 (I): CB 40.342 40.342 38.524 1.818 RESID 84 (I): H 7.109 7.109 7.140 -0.031 RESID 85 (A): N 120.162 120.162 122.058 -1.896 RESID 85 (A): HA 3.777 3.777 4.422 -0.645 RESID 85 (A): CA 55.789 55.789 54.137 1.652 RESID 85 (A): CB 20.931 20.931 19.196 1.735 RESID 85 (A): H 8.770 8.770 7.552 1.218 RESID 86 (A): N 116.824 116.824 123.318 -6.494 RESID 86 (A): HA 4.310 4.310 4.045 0.265 RESID 86 (A): CA 56.756 56.756 56.828 -0.072 RESID 86 (A): CB 15.417 15.417 16.278 -0.861 RESID 86 (A): H 8.513 8.513 8.672 -0.159 RESID 87 (P): HA 4.405 4.405 4.279 0.126 RESID 87 (P): CA 65.185 65.185 65.248 -0.063 RESID 87 (P): CB 30.734 30.734 31.290 -0.556 RESID 88 (S): N 108.653 108.653 113.650 -4.997 RESID 88 (S): HA 3.861 3.861 4.218 -0.357 RESID 88 (S): CA 62.735 62.735 61.253 1.482 RESID 88 (S): CB 63.039 63.039 62.923 0.116 RESID 88 (S): H 6.474 6.474 7.690 -1.216 RESID 89 (V): N 120.951 120.951 123.160 -2.209 RESID 89 (V): HA 3.226 3.226 3.573 -0.347 RESID 89 (V): CA 67.644 67.644 66.837 0.807 RESID 89 (V): CB 30.929 30.929 31.908 -0.979 RESID 89 (V): H 8.220 8.220 8.519 -0.299 RESID 90 (Q): N 117.435 117.435 119.528 -2.093 RESID 90 (Q): HA 3.873 3.873 4.011 -0.138 RESID 90 (Q): CA 59.818 59.818 59.017 0.801 RESID 90 (Q): CB 28.256 28.256 28.238 0.018 RESID 90 (Q): H 7.922 7.922 7.994 -0.072 RESID 91 (I): N 117.875 117.875 120.517 -2.642 RESID 91 (I): HA 4.052 4.052 3.858 0.194 RESID 91 (I): CA 63.201 63.201 64.323 -1.122 RESID 91 (I): CB 37.613 37.613 38.197 -0.584 RESID 91 (I): H 7.532 7.532 7.479 0.053 RESID 92 (L): N 123.357 123.357 121.422 1.935 RESID 92 (L): HA 3.807 3.807 4.039 -0.232 RESID 92 (L): CA 59.171 59.171 58.055 1.116 RESID 92 (L): CB 41.205 41.205 41.946 -0.741 RESID 92 (L): H 8.481 8.481 8.140 0.341 RESID 93 (V): N 118.180 118.180 118.474 -0.294 RESID 93 (V): HA 3.873 3.873 3.849 0.024 RESID 93 (V): CA 66.496 66.496 64.553 1.943 RESID 93 (V): CB 31.765 31.765 31.904 -0.139 RESID 93 (V): H 8.777 8.777 8.572 0.205 RESID 94 (S): N 118.471 118.471 115.180 3.291 RESID 94 (S): HA 4.226 4.226 4.287 -0.061 RESID 94 (S): CA 62.390 62.390 60.834 1.556 RESID 94 (S): CB 62.733 62.733 63.186 -0.453 RESID 94 (S): H 8.660 8.660 7.737 0.923 RESID 95 (S): N 112.698 112.698 114.908 -2.210 RESID 95 (S): HA 4.441 4.441 4.506 -0.065 RESID 95 (S): CA 59.301 59.301 58.758 0.543 RESID 95 (S): CB 65.935 65.935 64.755 1.180 RESID 95 (S): H 8.048 8.048 7.894 0.154 RESID 96 (G): N 110.277 110.277 110.116 0.161 RESID 96 (G): CA 45.968 45.968 46.107 -0.139 RESID 96 (G): H 7.955 7.955 7.413 0.542 RESID 97 (S): N 115.595 115.595 115.199 0.396 RESID 97 (S): HA 4.292 4.292 4.164 0.128 RESID 97 (S): CA 61.535 61.535 61.396 0.139 RESID 97 (S): CB 64.042 64.042 63.806 0.236 RESID 97 (S): H 8.216 8.216 7.798 0.418 RESID 98 (V): N 116.579 116.579 115.884 0.695 RESID 98 (V): HA 4.884 4.884 4.341 0.543 RESID 98 (V): CA 59.111 59.111 60.940 -1.829 RESID 98 (V): CB 35.051 35.051 34.386 0.665 RESID 98 (V): H 7.288 7.288 7.414 -0.126 RESID 99 (N): N 123.722 123.722 123.777 -0.055 RESID 99 (N): HA 4.627 4.627 4.859 -0.232 RESID 99 (N): CA 51.838 51.838 51.668 0.170 RESID 99 (N): CB 40.676 40.676 40.548 0.128 RESID 99 (N): H 9.179 9.179 8.546 0.633 RESID 100 (N): N 115.148 115.148 118.843 -3.695 RESID 100 (N): HA 4.292 4.292 4.720 -0.428 RESID 100 (N): CA 56.894 56.894 53.685 3.209 RESID 100 (N): CB 38.281 38.281 37.143 1.138 RESID 100 (N): H 8.667 8.667 8.707 -0.040 RESID 101 (N): N 115.201 115.201 116.665 -1.464 RESID 101 (N): HA 4.711 4.711 4.664 0.047 RESID 101 (N): CA 55.306 55.306 55.141 0.165 RESID 101 (N): CB 39.256 39.256 39.197 0.059 RESID 101 (N): H 8.471 8.471 8.264 0.207 RESID 102 (N): N 116.780 116.780 118.695 -1.915 RESID 102 (N): HA 5.124 5.124 4.878 0.246 RESID 102 (N): CA 51.950 51.950 53.444 -1.494 RESID 102 (N): CB 39.089 39.089 39.507 -0.418 RESID 102 (N): H 7.854 7.854 7.956 -0.102 RESID 103 (A): N 121.808 121.808 123.781 -1.973 RESID 103 (A): HA 3.747 3.747 3.962 -0.215 RESID 103 (A): CA 57.058 57.058 55.582 1.476 RESID 103 (A): CB 19.511 19.511 18.306 1.205 RESID 103 (A): H 7.447 7.447 7.883 -0.436 RESID 104 (K): N 114.873 114.873 117.659 -2.786 RESID 104 (K): HA 3.992 3.992 4.296 -0.304 RESID 104 (K): CA 60.284 60.284 59.286 0.998 RESID 104 (K): CB 32.322 32.322 31.730 0.592 RESID 104 (K): H 8.344 8.344 8.319 0.025 RESID 105 (Q): N 120.720 120.720 120.041 0.679 RESID 105 (Q): HA 4.094 4.094 4.153 -0.059 RESID 105 (Q): CA 59.137 59.137 59.957 -0.820 RESID 105 (Q): CB 28.339 28.339 28.415 -0.076 RESID 105 (Q): H 7.892 7.892 7.486 0.406 RESID 106 (V): N 120.556 120.556 120.089 0.467 RESID 106 (V): HA 3.567 3.567 3.781 -0.214 RESID 106 (V): CA 66.496 66.496 65.087 1.409 RESID 106 (V): CB 31.848 31.848 31.416 0.432 RESID 106 (V): H 8.693 8.693 8.670 0.023 RESID 107 (A): N 119.655 119.655 121.773 -2.118 RESID 107 (A): HA 3.813 3.813 3.925 -0.112 RESID 107 (A): CA 55.884 55.884 55.522 0.362 RESID 107 (A): CB 18.174 18.174 18.176 -0.002 RESID 107 (A): H 8.750 8.750 8.078 0.672 RESID 108 (S): N 115.469 115.469 114.486 0.983 RESID 108 (S): HA 4.304 4.304 4.261 0.043 RESID 108 (S): CA 61.950 61.950 61.988 -0.038 RESID 108 (S): CB 63.290 63.290 63.169 0.121 RESID 108 (S): H 8.162 8.162 7.864 0.298 RESID 109 (T): N 119.201 119.201 120.068 -0.867 RESID 109 (T): HA 4.052 4.052 4.161 -0.109 RESID 109 (T): CA 67.195 67.195 66.258 0.937 RESID 109 (T): CB 68.832 68.832 68.854 -0.022 RESID 109 (T): H 8.218 8.218 8.123 0.095 RESID 110 (L): N 122.329 122.329 123.456 -1.127 RESID 110 (L): HA 3.920 3.920 3.918 0.002 RESID 110 (L): CA 59.025 59.025 59.043 -0.018 RESID 110 (L): CB 43.211 43.211 41.951 1.260 RESID 110 (L): H 9.083 9.083 8.453 0.630 RESID 111 (S): N 113.018 113.018 113.657 -0.639 RESID 111 (S): HA 3.747 3.747 4.080 -0.333 RESID 111 (S): CA 63.848 63.848 61.829 2.019 RESID 111 (S): CB 63.958 63.958 62.472 1.486 RESID 111 (S): H 8.052 8.052 7.864 0.188 RESID 112 (E): N 122.329 122.329 123.774 -1.445 RESID 112 (E): HA 3.741 3.741 3.957 -0.216 RESID 112 (E): CA 60.431 60.431 59.769 0.662 RESID 112 (E): CB 29.199 29.199 29.473 -0.274 RESID 112 (E): H 8.358 8.358 7.934 0.424 RESID 113 (N): N 113.629 113.629 117.873 -4.244 RESID 113 (N): HA 4.375 4.375 4.590 -0.215 RESID 113 (N): CA 57.523 57.523 56.254 1.269 RESID 113 (N): CB 40.788 40.788 39.193 1.595 RESID 113 (N): H 7.265 7.265 8.365 -1.100 RESID 114 (L): N 118.054 118.054 123.171 -5.117 RESID 114 (L): HA 3.944 3.944 4.086 -0.142 RESID 114 (L): CA 58.619 58.619 58.446 0.173 RESID 114 (L): CB 43.489 43.489 42.128 1.361 RESID 114 (L): H 8.417 8.417 8.598 -0.181 RESID 115 (V): N 115.990 115.990 118.470 -2.480 RESID 115 (V): HA 3.561 3.561 3.595 -0.034 RESID 115 (V): CA 67.730 67.730 67.083 0.647 RESID 115 (V): CB 31.820 31.820 31.231 0.589 RESID 115 (V): H 8.051 8.051 8.598 -0.547 RESID 116 (R): N 116.541 116.541 120.365 -3.824 RESID 116 (R): HA 3.771 3.771 3.874 -0.103 RESID 116 (R): CA 60.552 60.552 60.007 0.545 RESID 116 (R): CB 30.790 30.790 30.032 0.758 RESID 116 (R): H 7.799 7.799 7.501 0.298 RESID 117 (E): N 116.013 116.013 119.214 -3.201 RESID 117 (E): HA 4.627 4.627 4.165 0.462 RESID 117 (E): CA 57.593 57.593 58.916 -1.323 RESID 117 (E): CB 28.952 28.952 29.209 -0.257 RESID 117 (E): H 8.089 8.089 8.139 -0.050 RESID 118 (M): N 120.497 120.497 120.144 0.353 RESID 118 (M): HA 4.046 4.046 4.301 -0.255 RESID 118 (M): CA 60.845 60.845 59.526 1.319 RESID 118 (M): CB 34.132 34.132 32.623 1.509 RESID 118 (M): H 8.751 8.751 8.556 0.195 RESID 119 (A): N 119.171 119.171 121.088 -1.917 RESID 119 (A): HA 3.819 3.819 4.029 -0.210 RESID 119 (A): CA 55.979 55.979 55.243 0.736 RESID 119 (A): CB 18.954 18.954 18.303 0.651 RESID 119 (A): H 7.903 7.903 8.785 -0.882 RESID 120 (N): N 115.223 115.223 115.481 -0.258 RESID 120 (N): HA 4.465 4.465 4.553 -0.088 RESID 120 (N): CA 56.480 56.480 55.708 0.772 RESID 120 (N): CB 38.922 38.922 38.529 0.393 RESID 120 (N): H 7.687 7.687 7.904 -0.217 RESID 121 (T): N 117.264 117.264 115.362 1.902 RESID 121 (T): HA 3.956 3.956 4.337 -0.381 RESID 121 (T): CA 67.074 67.074 65.502 1.572 RESID 121 (T): CB 68.247 68.247 69.411 -1.164 RESID 121 (T): H 8.726 8.726 7.876 0.850 RESID 122 (A): N 123.581 123.581 125.343 -1.762 RESID 122 (A): HA 3.956 3.956 4.254 -0.298 RESID 122 (A): CA 55.824 55.824 55.105 0.719 RESID 122 (A): CB 16.782 16.782 18.422 -1.640 RESID 122 (A): H 8.955 8.955 8.635 0.320 RESID 123 (R): N 116.698 116.698 116.800 -0.102 RESID 123 (R): HA 4.190 4.190 4.107 0.083 RESID 123 (R): CA 59.732 59.732 59.045 0.687 RESID 123 (R): CB 30.233 30.233 29.628 0.605 RESID 123 (R): H 7.439 7.439 7.963 -0.524 RESID 124 (R): N 119.231 119.231 118.546 0.685 RESID 124 (R): HA 4.082 4.082 4.082 0.000 RESID 124 (R): CA 58.240 58.240 57.740 0.500 RESID 124 (R): CB 29.314 29.314 29.895 -0.581 RESID 124 (R): H 7.669 7.669 7.602 0.067 RESID 125 (Y): N 118.650 118.650 117.753 0.897 RESID 125 (Y): HA 4.567 4.567 4.695 -0.128 RESID 125 (Y): CA 57.748 57.748 57.015 0.733 RESID 125 (Y): CB 38.059 38.059 37.360 0.699 RESID 125 (Y): H 7.606 7.606 7.713 -0.107 RESID 126 (R): N 110.322 110.322 116.415 -6.093 RESID 126 (R): HA 3.789 3.789 4.090 -0.301 RESID 126 (R): CA 57.860 57.860 57.603 0.257 RESID 126 (R): CB 27.866 27.866 29.325 -1.459 RESID 126 (R): H 7.657 7.657 7.747 -0.090 RESID 127 (V): N 120.877 120.877 118.851 2.026 RESID 127 (V): HA 4.004 4.004 4.253 -0.249 RESID 127 (V): CA 62.105 62.105 61.322 0.783 RESID 127 (V): CB 31.681 31.681 30.055 1.626 RESID 127 (V): H 7.601 7.601 7.989 -0.388 RESID 128 (N): N 125.726 125.726 120.001 5.725 RESID 128 (N): HA 4.663 4.663 4.493 0.170 RESID 128 (N): CA 52.787 52.787 53.900 -1.113 RESID 128 (N): CB 39.476 39.476 38.864 0.612 RESID 128 (N): H 8.604 8.604 7.542 1.062 RESID 129 (V): N 126.963 126.963 124.278 2.685 RESID 129 (V): HA 4.286 4.286 4.357 -0.071 RESID 129 (V): CA 59.637 59.637 59.175 0.462 RESID 129 (V): CB 33.101 33.101 34.069 -0.968 RESID 129 (V): H 8.223 8.223 8.361 -0.138 RESID 130 (P): HA 4.435 4.435 4.580 -0.145 RESID 130 (P): CA 63.045 63.045 62.454 0.591 RESID 130 (P): CB 32.795 32.795 32.857 -0.062 RESID 131 (E): N 125.786 125.786 123.546 2.240 RESID 131 (E): HA 3.944 3.944 3.856 0.088 RESID 131 (E): CA 60.431 60.431 59.947 0.484 RESID 131 (E): CB 29.147 29.147 29.482 -0.335 RESID 131 (E): H 9.135 9.135 9.066 0.069 RESID 132 (A): N 119.640 119.640 120.627 -0.987 RESID 132 (A): HA 4.183 4.183 4.187 -0.004 RESID 132 (A): CA 55.341 55.341 54.608 0.734 RESID 132 (A): CB 18.314 18.314 18.290 0.024 RESID 132 (A): H 9.105 9.105 8.274 0.831 RESID 133 (S): N 114.523 114.523 114.082 0.441 RESID 133 (S): HA 4.328 4.328 4.294 0.034 RESID 133 (S): CA 61.673 61.673 60.780 0.893 RESID 133 (S): CB 62.621 62.621 63.760 -1.139 RESID 133 (S): H 7.417 7.417 7.863 -0.446 RESID 134 (V): N 124.609 124.609 121.807 2.802 RESID 134 (V): HA 3.495 3.495 3.697 -0.202 RESID 134 (V): CA 66.867 66.867 66.105 0.762 RESID 134 (V): CB 31.514 31.514 31.197 0.317 RESID 134 (V): H 7.731 7.731 7.825 -0.094 RESID 135 (Q): N 118.590 118.590 119.474 -0.884 RESID 135 (Q): HA 3.932 3.932 4.016 -0.084 RESID 135 (Q): CA 59.154 59.154 58.963 0.191 RESID 135 (Q): CB 27.810 27.810 27.114 0.696 RESID 135 (Q): H 8.247 8.247 8.257 -0.010 RESID 136 (A): N 121.867 121.867 121.419 0.448 RESID 136 (A): HA 4.184 4.184 4.080 0.104 RESID 136 (A): CA 55.229 55.229 54.878 0.351 RESID 136 (A): CB 17.924 17.924 17.646 0.278 RESID 136 (A): H 7.617 7.617 7.686 -0.069 RESID 137 (D): N 121.450 121.450 119.136 2.314 RESID 137 (D): HA 4.423 4.423 4.422 0.001 RESID 137 (D): CA 57.480 57.480 57.318 0.162 RESID 137 (D): CB 41.735 41.735 40.241 1.494 RESID 137 (D): H 8.097 8.097 7.431 0.666 RESID 138 (V): N 121.018 121.018 119.674 1.344 RESID 138 (V): HA 3.543 3.543 3.675 -0.132 RESID 138 (V): CA 67.644 67.644 66.627 1.017 RESID 138 (V): CB 31.625 31.625 31.229 0.397 RESID 138 (V): H 8.630 8.630 8.111 0.519 RESID 139 (S): N 117.279 117.279 116.383 0.896 RESID 139 (S): HA 4.087 4.087 4.335 -0.248 RESID 139 (S): CA 62.191 62.191 61.437 0.754 RESID 139 (S): CB 62.996 62.996 63.191 -0.195 RESID 139 (S): H 8.146 8.146 7.976 0.170 RESID 140 (L): N 123.402 123.402 123.170 0.232 RESID 140 (L): HA 4.184 4.184 4.140 0.044 RESID 140 (L): CA 59.025 59.025 58.254 0.771 RESID 140 (L): CB 42.459 42.459 42.169 0.290 RESID 140 (L): H 8.283 8.283 7.763 0.520 RESID 141 (V): N 112.944 112.944 114.906 -1.962 RESID 141 (V): HA 3.956 3.956 3.591 0.365 RESID 141 (V): CA 66.169 66.169 66.487 -0.318 RESID 141 (V): CB 30.762 30.762 31.581 -0.820 RESID 141 (V): H 8.969 8.969 8.107 0.862 RESID 142 (T): N 114.612 114.612 113.834 0.778 RESID 142 (T): HA 4.160 4.160 4.139 0.021 RESID 142 (T): CA 65.668 65.668 65.941 -0.273 RESID 142 (T): CB 68.804 68.804 68.507 0.297 RESID 142 (T): H 8.134 8.134 8.165 -0.031 RESID 143 (S): N 120.124 120.124 118.387 1.737 RESID 143 (S): HA 4.292 4.292 4.230 0.062 RESID 143 (S): CA 62.079 62.079 62.077 0.002 RESID 143 (S): CB 62.928 62.928 62.872 0.056 RESID 143 (S): H 8.014 8.014 8.076 -0.062 RESID 144 (M): N 119.335 119.335 119.319 0.016 RESID 144 (M): HA 4.226 4.226 4.284 -0.058 RESID 144 (M): CA 59.189 59.189 58.759 0.430 RESID 144 (M): CB 33.826 33.826 32.557 1.269 RESID 144 (M): H 8.172 8.172 7.910 0.262 RESID 145 (T): N 107.737 107.737 115.013 -7.276 RESID 145 (T): HA 4.052 4.052 4.133 -0.081 RESID 145 (T): CA 64.659 64.659 65.537 -0.878 RESID 145 (T): CB 69.138 69.138 67.768 1.370 RESID 145 (T): H 7.985 7.985 7.965 0.020 RESID 146 (S): N 113.986 113.986 118.400 -4.414 RESID 146 (S): HA 4.393 4.393 4.191 0.202 RESID 146 (S): CA 60.975 60.975 62.313 -1.339 RESID 146 (S): CB 63.847 63.847 63.184 0.663 RESID 146 (S): H 7.802 7.802 8.299 -0.497 RESID 147 (T): N 109.308 109.308 111.632 -2.324 RESID 147 (T): HA 4.405 4.405 4.466 -0.061 RESID 147 (T): CA 61.259 61.259 60.563 0.695 RESID 147 (T): CB 69.556 69.556 69.129 0.427 RESID 147 (T): H 7.206 7.206 7.386 -0.180 RESID 148 (F): N 122.746 122.746 124.219 -1.473 RESID 148 (F): HA 4.441 4.441 4.627 -0.186 RESID 148 (F): CA 58.913 58.913 57.262 1.651 RESID 148 (F): CB 39.952 39.952 39.706 0.246 RESID 148 (F): H 7.299 7.299 8.187 -0.888 RESID 149 (V): N 124.892 124.892 127.755 -2.863 RESID 149 (V): HA 3.938 3.938 3.992 -0.054 RESID 149 (V): CA 61.233 61.233 60.268 0.965 RESID 149 (V): CB 34.410 34.410 34.173 0.237 RESID 149 (V): H 7.759 7.759 8.258 -0.499 RESID 150 (I): N 124.892 124.892 126.918 -2.026 RESID 150 (I): HA 4.015 4.015 3.833 0.182 RESID 150 (I): CA 60.655 60.655 61.309 -0.654 RESID 150 (I): CB 38.755 38.755 38.062 0.694 RESID 150 (I): H 8.120 8.120 8.062 0.058 RESID 151 (S): N 121.942 121.942 119.624 2.318 RESID 151 (S): HA 4.483 4.483 4.563 -0.080 RESID 151 (S): CA 58.136 58.136 57.585 0.551 RESID 151 (S): CB 64.264 64.264 63.779 0.485 RESID 151 (S): H 8.746 8.746 8.317 0.429 RESID 152 (S): HA 4.453 4.453 4.165 0.288 RESID 152 (S): CA 58.481 58.481 61.100 -2.619 RESID 152 (S): CB 64.188 64.188 63.275 0.913 RESID 153 (Q): N 122.081 122.081 114.594 7.487 RESID 153 (Q): HA 4.325 4.325 4.412 -0.087 RESID 153 (Q): CA 56.104 56.104 55.381 0.723 RESID 153 (Q): CB 29.322 29.322 30.323 -1.001 RESID 153 (Q): H 8.404 8.404 7.557 0.847 RESID 154 (T): HA 4.345 4.345 4.174 0.171 RESID 154 (T): CA 62.036 62.036 63.093 -1.058 RESID 154 (T): CB 69.806 69.806 68.881 0.925 RESID 155 (S): N 118.158 118.158 116.835 1.323 RESID 155 (S): HA 4.465 4.465 4.180 0.285 RESID 155 (S): CA 58.447 58.447 59.144 -0.697 RESID 155 (S): CB 64.069 64.069 63.764 0.305 RESID 155 (S): H 8.275 8.275 7.963 0.312 RESID 156 (V): N 121.614 121.614 120.227 1.387 RESID 156 (V): HA 4.094 4.094 3.833 0.261 RESID 156 (V): CA 62.553 62.553 64.168 -1.615 RESID 156 (V): CB 32.823 32.823 30.997 1.826 RESID 156 (V): H 8.103 8.103 8.851 -0.748 RESID 157 (Q): N 123.938 123.938 125.392 -1.454 RESID 157 (Q): HA 4.310 4.310 4.611 -0.301 RESID 157 (Q): CA 55.867 55.867 55.112 0.755 RESID 157 (Q): CB 29.370 29.370 31.417 -2.047 RESID 157 (Q): H 8.371 8.371 8.457 -0.086 RESID 158 (M): N 122.300 122.300 120.899 1.401 RESID 158 (M): HA 4.470 4.470 5.082 -0.612 RESID 158 (M): CA 55.720 55.720 55.840 -0.120 RESID 158 (M): CB 32.959 32.959 34.553 -1.594 RESID 158 (M): H 8.425 8.425 8.984 -0.559 RESID 159 (G): N 110.605 110.605 111.418 -0.813 RESID 159 (G): CA 45.689 45.689 44.717 0.972 RESID 159 (G): H 8.396 8.396 8.778 -0.382 N HA C CA CB H RESID 2 (G): 1.121 ----- ----- 0.736 ----- 0.696 RESID 3 (S): 1.720 0.495 ----- 0.323 2.731 0.359 RESID 4 (L): -0.399 0.035 ----- 0.908 -0.343 -0.244 RESID 5 (G): 21.391 ----- ----- -0.211 ----- 0.573 RESID 6 (D): 1.654 -0.134 ----- 0.853 0.306 0.481 RESID 7 (Q): 0.513 0.122 ----- 0.390 0.174 0.206 RESID 8 (L): 1.062 -0.144 ----- -0.358 1.077 0.943 RESID 9 (T): 2.747 -0.415 ----- 2.423 -0.564 -0.585 RESID 10 (S): -3.698 -0.072 ----- -0.691 -0.089 -0.773 RESID 11 (T): -1.217 0.035 ----- 0.481 0.285 0.029 RESID 12 (L): -0.880 0.029 ----- -0.004 1.183 -0.029 RESID 13 (A): -1.453 -0.174 ----- 0.849 -0.640 0.547 RESID 14 (S): 0.391 -0.051 ----- -0.207 0.185 0.242 RESID 15 (A): -2.201 0.087 ----- 0.145 -0.130 -0.246 RESID 16 (L): -5.671 -0.196 ----- 0.702 0.652 -0.030 RESID 17 (T): 3.660 -0.773 ----- 2.617 -0.176 0.306 RESID 18 (K): -2.095 -0.382 ----- 1.683 1.477 -0.645 RESID 19 (T): -4.356 -0.819 ----- 1.500 -1.639 0.189 RESID 20 (N): 1.024 -0.066 ----- 0.868 1.385 2.712 RESID 21 (T): 3.447 -0.321 ----- 3.007 1.429 1.923 RESID 22 (L): -0.326 -0.569 ----- 1.234 -1.321 -0.350 RESID 23 (K): 0.560 -0.181 ----- 1.070 -0.061 -0.224 RESID 24 (A): -0.434 0.045 ----- -0.588 0.112 -0.118 RESID 25 (V): 4.145 -0.302 ----- 1.887 0.294 0.408 RESID 26 (S): -3.324 -0.305 ----- 0.801 -0.048 0.087 RESID 27 (A): -0.985 -0.071 ----- 0.175 0.336 0.238 RESID 28 (S): -0.768 0.016 ----- 0.412 0.631 -0.091 RESID 29 (K): -3.987 -0.061 ----- 0.567 -0.380 0.165 RESID 30 (P): ----- 0.116 ----- -1.210 -1.318 ----- RESID 31 (S): 4.428 -0.200 ----- 0.267 0.245 0.495 RESID 32 (A): -1.189 0.246 ----- 1.203 0.190 0.218 RESID 33 (N): -4.665 -0.245 ----- 0.628 0.171 -0.406 RESID 34 (V): 3.597 -0.533 ----- 2.322 -0.125 -0.095 RESID 35 (A): -0.585 -0.209 ----- 0.824 -0.198 0.018 RESID 36 (V): -2.181 -0.373 ----- 1.306 0.953 0.929 RESID 37 (A): 2.558 -0.176 ----- 1.142 -0.505 0.475 RESID 38 (I): -0.761 -0.201 ----- 0.775 1.228 0.339 RESID 39 (V): -3.129 -0.162 ----- 1.013 0.202 0.161 RESID 40 (T): -2.080 -0.088 ----- 0.059 0.487 0.688 RESID 41 (S): -1.448 0.208 ----- 0.320 0.138 -0.183 RESID 42 (G): -2.162 ----- ----- 1.207 ----- 0.035 RESID 43 (L): -0.643 0.038 ----- -0.307 1.197 0.242 RESID 44 (K): 0.285 -0.102 ----- 0.544 0.226 0.180 RESID 45 (K): -1.803 0.103 ----- -0.532 0.267 -0.480 RESID 46 (A): -0.941 -0.264 ----- 0.483 1.634 -0.184 RESID 47 (L): -1.029 -0.097 ----- 0.458 -1.223 0.703 RESID 48 (G): -0.387 ----- ----- 0.098 ----- -0.519 RESID 49 (A): 1.651 -0.173 ----- 0.502 -0.367 -0.326 RESID 50 (L): -0.555 -0.293 ----- 1.079 1.965 0.112 RESID 51 (R): -0.047 0.009 ----- -0.009 0.351 0.354 RESID 52 (I): 0.496 0.126 ----- -0.749 -0.644 -0.593 RESID 53 (N): -0.118 -0.048 ----- 0.434 -0.043 -0.174 RESID 54 (A): ----- -0.045 ----- 1.040 -0.052 ----- RESID 55 (G): 0.431 ----- ----- -0.038 ----- -0.338 RESID 56 (V): 3.679 -0.245 ----- 1.971 -0.194 0.507 RESID 57 (S): -0.363 -0.216 ----- 1.331 0.259 0.078 RESID 58 (S): -0.261 -0.092 ----- 0.914 -0.296 0.352 RESID 59 (Q): 1.186 -0.091 ----- 0.987 0.543 0.113 RESID 60 (L): -0.049 -0.106 ----- 1.734 1.226 0.625 RESID 61 (T): 1.106 -0.332 ----- 0.915 -0.557 1.048 RESID 62 (S): 0.125 -0.029 ----- 0.128 -0.095 0.626 RESID 63 (A): -0.021 -0.015 ----- 0.418 0.780 -0.155 RESID 64 (V): -0.129 0.026 ----- 0.628 0.983 0.156 RESID 65 (S): 0.594 -0.183 ----- 1.243 0.436 0.226 RESID 66 (Q): -3.850 -0.152 ----- 0.195 0.304 0.190 RESID 67 (A): 0.069 0.047 ----- 0.415 0.692 -0.490 RESID 68 (V): 2.620 -0.280 ----- 1.453 0.292 1.092 RESID 69 (A): 2.999 -0.351 ----- 0.985 -0.506 0.662 RESID 70 (N): -3.312 -0.052 ----- -1.266 0.070 -0.536 RESID 71 (V): 2.359 -0.167 ----- 0.232 -0.424 -0.225 RESID 72 (R): -8.179 0.351 ----- -1.940 2.318 0.976 RESID 73 (P): ----- -0.235 ----- 1.003 -0.039 ----- RESID 74 (G): 2.717 ----- ----- 0.189 ----- 0.484 RESID 75 (S): -0.345 -0.201 ----- 3.861 -0.672 -0.357 RESID 76 (S): -0.529 0.188 ----- -0.319 -0.651 -0.134 RESID 77 (P): ----- -0.177 ----- 1.989 0.420 ----- RESID 78 (A): -4.246 0.243 ----- 0.059 0.386 -0.233 RESID 79 (V): 3.762 -0.147 ----- 0.872 1.482 0.233 RESID 80 (Y): -2.701 -0.173 ----- 1.185 2.171 -0.289 RESID 81 (A): -0.538 -0.228 ----- 0.665 2.559 0.978 RESID 82 (K): -1.709 -0.297 ----- 1.306 -0.250 0.076 RESID 83 (A): -0.097 -0.154 ----- -0.418 0.232 -0.951 RESID 84 (I): -4.946 -0.156 ----- 0.794 1.818 -0.031 RESID 85 (A): -1.896 -0.645 ----- 1.652 1.735 1.218 RESID 86 (A): -6.494 0.265 ----- -0.072 -0.861 -0.159 RESID 87 (P): ----- 0.126 ----- -0.063 -0.556 ----- RESID 88 (S): -4.997 -0.357 ----- 1.482 0.116 -1.216 RESID 89 (V): -2.209 -0.347 ----- 0.807 -0.979 -0.299 RESID 90 (Q): -2.093 -0.138 ----- 0.801 0.018 -0.072 RESID 91 (I): -2.642 0.194 ----- -1.122 -0.584 0.053 RESID 92 (L): 1.935 -0.232 ----- 1.116 -0.741 0.341 RESID 93 (V): -0.294 0.024 ----- 1.943 -0.139 0.205 RESID 94 (S): 3.291 -0.061 ----- 1.556 -0.453 0.923 RESID 95 (S): -2.210 -0.065 ----- 0.543 1.180 0.154 RESID 96 (G): 0.161 ----- ----- -0.139 ----- 0.542 RESID 97 (S): 0.396 0.128 ----- 0.139 0.236 0.418 RESID 98 (V): 0.695 0.543 ----- -1.829 0.665 -0.126 RESID 99 (N): -0.055 -0.232 ----- 0.170 0.128 0.633 RESID 100 (N): -3.695 -0.428 ----- 3.209 1.138 -0.040 RESID 101 (N): -1.464 0.047 ----- 0.165 0.059 0.207 RESID 102 (N): -1.915 0.246 ----- -1.494 -0.418 -0.102 RESID 103 (A): -1.973 -0.215 ----- 1.476 1.205 -0.436 RESID 104 (K): -2.786 -0.304 ----- 0.998 0.592 0.025 RESID 105 (Q): 0.679 -0.059 ----- -0.820 -0.076 0.406 RESID 106 (V): 0.467 -0.214 ----- 1.409 0.432 0.023 RESID 107 (A): -2.118 -0.112 ----- 0.362 -0.002 0.672 RESID 108 (S): 0.983 0.043 ----- -0.038 0.121 0.298 RESID 109 (T): -0.867 -0.109 ----- 0.937 -0.022 0.095 RESID 110 (L): -1.127 0.002 ----- -0.018 1.260 0.630 RESID 111 (S): -0.639 -0.333 ----- 2.019 1.486 0.188 RESID 112 (E): -1.445 -0.216 ----- 0.662 -0.274 0.424 RESID 113 (N): -4.244 -0.215 ----- 1.269 1.595 -1.100 RESID 114 (L): -5.117 -0.142 ----- 0.173 1.361 -0.181 RESID 115 (V): -2.480 -0.034 ----- 0.647 0.589 -0.547 RESID 116 (R): -3.824 -0.103 ----- 0.545 0.758 0.298 RESID 117 (E): -3.201 0.462 ----- -1.323 -0.257 -0.050 RESID 118 (M): 0.353 -0.255 ----- 1.319 1.509 0.195 RESID 119 (A): -1.917 -0.210 ----- 0.736 0.651 -0.882 RESID 120 (N): -0.258 -0.088 ----- 0.772 0.393 -0.217 RESID 121 (T): 1.902 -0.381 ----- 1.572 -1.164 0.850 RESID 122 (A): -1.762 -0.298 ----- 0.719 -1.640 0.320 RESID 123 (R): -0.102 0.083 ----- 0.687 0.605 -0.524 RESID 124 (R): 0.685 0.000 ----- 0.500 -0.581 0.067 RESID 125 (Y): 0.897 -0.128 ----- 0.733 0.699 -0.107 RESID 126 (R): -6.093 -0.301 ----- 0.257 -1.459 -0.090 RESID 127 (V): 2.026 -0.249 ----- 0.783 1.626 -0.388 RESID 128 (N): 5.725 0.170 ----- -1.113 0.612 1.062 RESID 129 (V): 2.685 -0.071 ----- 0.462 -0.968 -0.138 RESID 130 (P): ----- -0.145 ----- 0.591 -0.062 ----- RESID 131 (E): 2.240 0.088 ----- 0.484 -0.335 0.069 RESID 132 (A): -0.987 -0.004 ----- 0.734 0.024 0.831 RESID 133 (S): 0.441 0.034 ----- 0.893 -1.139 -0.446 RESID 134 (V): 2.802 -0.202 ----- 0.762 0.317 -0.094 RESID 135 (Q): -0.884 -0.084 ----- 0.191 0.696 -0.010 RESID 136 (A): 0.448 0.104 ----- 0.351 0.278 -0.069 RESID 137 (D): 2.314 0.001 ----- 0.162 1.494 0.666 RESID 138 (V): 1.344 -0.132 ----- 1.017 0.397 0.519 RESID 139 (S): 0.896 -0.248 ----- 0.754 -0.195 0.170 RESID 140 (L): 0.232 0.044 ----- 0.771 0.290 0.520 RESID 141 (V): -1.962 0.365 ----- -0.318 -0.820 0.862 RESID 142 (T): 0.778 0.021 ----- -0.273 0.297 -0.031 RESID 143 (S): 1.737 0.062 ----- 0.002 0.056 -0.062 RESID 144 (M): 0.016 -0.058 ----- 0.430 1.269 0.262 RESID 145 (T): -7.276 -0.081 ----- -0.878 1.370 0.020 RESID 146 (S): -4.414 0.202 ----- -1.339 0.663 -0.497 RESID 147 (T): -2.324 -0.061 ----- 0.695 0.427 -0.180 RESID 148 (F): -1.473 -0.186 ----- 1.651 0.246 -0.888 RESID 149 (V): -2.863 -0.054 ----- 0.965 0.237 -0.499 RESID 150 (I): -2.026 0.182 ----- -0.654 0.694 0.058 RESID 151 (S): 2.318 -0.080 ----- 0.551 0.485 0.429 RESID 152 (S): ----- 0.288 ----- -2.619 0.913 ----- RESID 153 (Q): 7.487 -0.087 ----- 0.723 -1.001 0.847 RESID 154 (T): ----- 0.171 ----- -1.058 0.925 ----- RESID 155 (S): 1.323 0.285 ----- -0.697 0.305 0.312 RESID 156 (V): 1.387 0.261 ----- -1.615 1.826 -0.748 RESID 157 (Q): -1.454 -0.301 ----- 0.755 -2.047 -0.086 RESID 158 (M): 1.401 -0.612 ----- -0.120 -1.594 -0.559 RESID 159 (G): -0.813 ----- ----- 0.972 ----- -0.382 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 150 Average Difference: 0.367 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 166 Average Difference: 0.063 +/- 0.243 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: 1.091 ppm Count: 159 Average Difference: -0.535 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 151 Average Difference: -0.263 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 150 Average Difference: -0.120 +/- 0.538 ppm