For BMRB entry 26011: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 122.649 -4.946 RESID 10 (N): HA 4.524 4.524 4.390 0.134 RESID 10 (N): C 177.151 177.151 176.610 0.541 RESID 10 (N): CA 56.552 56.552 55.672 0.880 RESID 10 (N): CB 36.901 36.901 38.515 -1.614 RESID 10 (N): H 8.639 8.639 8.728 -0.089 RESID 11 (K): N 119.205 119.205 119.849 -0.644 RESID 11 (K): HA 4.059 4.059 3.996 0.063 RESID 11 (K): C 178.916 178.916 178.702 0.214 RESID 11 (K): CA 60.061 60.061 59.637 0.424 RESID 11 (K): CB 32.691 32.691 32.232 0.459 RESID 11 (K): H 7.559 7.559 8.494 -0.935 RESID 12 (K): N 119.881 119.881 119.221 0.660 RESID 12 (K): HA 4.055 4.055 4.045 0.010 RESID 12 (K): C 179.607 179.607 179.244 0.363 RESID 12 (K): CA 59.430 59.430 58.998 0.432 RESID 12 (K): CB 32.412 32.412 32.084 0.328 RESID 12 (K): H 7.907 7.907 7.661 0.246 RESID 13 (Q): N 119.409 119.409 118.072 1.337 RESID 13 (Q): HA 4.104 4.104 4.012 0.092 RESID 13 (Q): C 178.532 178.532 178.301 0.231 RESID 13 (Q): CA 58.458 58.458 58.767 -0.309 RESID 13 (Q): CB 28.259 28.259 28.570 -0.311 RESID 13 (Q): H 8.338 8.338 7.647 0.691 RESID 14 (A): N 123.211 123.211 122.701 0.510 RESID 14 (A): HA 3.772 3.772 3.865 -0.093 RESID 14 (A): C 178.458 178.458 178.761 -0.303 RESID 14 (A): CA 55.800 55.800 55.250 0.550 RESID 14 (A): CB 18.915 18.915 18.260 0.655 RESID 14 (A): H 8.327 8.327 8.425 -0.098 RESID 15 (L): N 117.307 117.307 119.463 -2.156 RESID 15 (L): HA 4.165 4.165 4.288 -0.123 RESID 15 (L): C 179.730 179.730 178.620 1.110 RESID 15 (L): CA 57.941 57.941 57.530 0.411 RESID 15 (L): CB 42.085 42.085 41.113 0.972 RESID 15 (L): H 7.655 7.655 7.694 -0.039 RESID 16 (K): N 119.952 119.952 119.950 0.002 RESID 16 (K): HA 4.111 4.111 4.028 0.083 RESID 16 (K): C 179.415 179.415 178.790 0.625 RESID 16 (K): CA 58.944 58.944 59.250 -0.306 RESID 16 (K): CB 31.595 31.595 32.379 -0.784 RESID 16 (K): H 7.367 7.367 7.471 -0.104 RESID 17 (E): N 119.005 119.005 119.188 -0.183 RESID 17 (E): HA 3.975 3.975 4.039 -0.064 RESID 17 (E): C 179.079 179.079 178.679 0.400 RESID 17 (E): CA 59.337 59.337 58.830 0.507 RESID 17 (E): CB 28.601 28.601 29.093 -0.492 RESID 17 (E): H 7.980 7.980 8.269 -0.289 RESID 18 (K): N 120.489 120.489 120.471 0.018 RESID 18 (K): HA 3.783 3.783 4.129 -0.346 RESID 18 (K): C 178.069 178.069 178.869 -0.800 RESID 18 (K): CA 60.251 60.251 59.913 0.337 RESID 18 (K): CB 31.055 31.055 32.546 -1.491 RESID 18 (K): H 8.613 8.613 7.786 0.827 RESID 19 (E): N 119.479 119.479 119.376 0.103 RESID 19 (E): HA 4.087 4.087 4.119 -0.032 RESID 19 (E): C 179.398 179.398 178.805 0.593 RESID 19 (E): CA 59.448 59.448 59.077 0.371 RESID 19 (E): CB 29.267 29.267 29.622 -0.354 RESID 19 (E): H 7.922 7.922 7.591 0.331 RESID 20 (L): N 120.554 120.554 120.463 0.091 RESID 20 (L): HA 3.904 3.904 3.930 -0.026 RESID 20 (L): C 181.275 181.275 179.030 2.245 RESID 20 (L): CA 57.742 57.742 57.416 0.326 RESID 20 (L): CB 40.112 40.112 40.697 -0.585 RESID 20 (L): H 7.863 7.863 8.246 -0.383 RESID 21 (G): N 109.231 109.231 106.411 2.820 RESID 21 (G): C 174.385 174.385 175.684 -1.299 RESID 21 (G): CA 48.076 48.076 46.444 1.632 RESID 21 (G): H 8.665 8.665 8.240 0.425 RESID 22 (N): N 122.002 122.002 120.672 1.330 RESID 22 (N): HA 4.626 4.626 4.609 0.017 RESID 22 (N): C 177.991 177.991 177.140 0.851 RESID 22 (N): CA 55.520 55.520 55.666 -0.146 RESID 22 (N): CB 37.460 37.460 38.558 -1.098 RESID 22 (N): H 9.024 9.024 7.764 1.260 RESID 23 (D): N 121.793 121.793 120.250 1.543 RESID 23 (D): HA 4.415 4.415 4.403 0.012 RESID 23 (D): C 178.140 178.140 177.773 0.367 RESID 23 (D): CA 57.755 57.755 57.315 0.440 RESID 23 (D): CB 40.997 40.997 40.971 0.026 RESID 23 (D): H 8.195 8.195 8.097 0.098 RESID 24 (A): N 121.170 121.170 120.034 1.136 RESID 24 (A): HA 4.195 4.195 4.022 0.173 RESID 24 (A): C 179.327 179.327 178.372 0.955 RESID 24 (A): CA 55.091 55.091 54.010 1.081 RESID 24 (A): CB 17.389 17.389 18.589 -1.200 RESID 24 (A): H 7.467 7.467 7.394 0.073 RESID 25 (Y): N 121.325 121.325 119.282 2.043 RESID 25 (Y): HA 3.831 3.831 4.104 -0.273 RESID 25 (Y): C 179.867 179.867 177.755 2.112 RESID 25 (Y): CA 61.572 61.572 61.448 0.124 RESID 25 (Y): CB 39.214 39.214 38.846 0.368 RESID 25 (Y): H 9.096 9.096 7.950 1.146 RESID 26 (K): N 120.929 120.929 118.464 2.465 RESID 26 (K): HA 3.994 3.994 4.149 -0.155 RESID 26 (K): C 177.839 177.839 176.939 0.900 RESID 26 (K): CA 59.247 59.247 58.002 1.245 RESID 26 (K): CB 32.440 32.440 32.580 -0.140 RESID 26 (K): H 8.366 8.366 7.750 0.616 RESID 27 (K): N 117.106 117.106 117.985 -0.879 RESID 27 (K): HA 4.232 4.232 4.322 -0.090 RESID 27 (K): C 175.324 175.324 175.287 0.037 RESID 27 (K): CA 56.265 56.265 55.776 0.488 RESID 27 (K): CB 32.526 32.526 32.104 0.422 RESID 27 (K): H 7.177 7.177 7.487 -0.310 RESID 28 (K): N 113.543 113.543 113.980 -0.437 RESID 28 (K): HA 2.681 2.681 3.078 -0.397 RESID 28 (K): C 174.474 174.474 175.368 -0.894 RESID 28 (K): CA 56.903 56.903 57.661 -0.758 RESID 28 (K): CB 28.111 28.111 29.890 -1.778 RESID 28 (K): H 7.723 7.723 7.703 0.020 RESID 29 (D): N 119.251 119.251 120.445 -1.194 RESID 29 (D): HA 4.797 4.797 4.564 0.233 RESID 29 (D): C 177.042 177.042 176.087 0.955 RESID 29 (D): CA 51.142 51.142 52.962 -1.820 RESID 29 (D): CB 38.331 38.331 39.373 -1.042 RESID 29 (D): H 7.992 7.992 7.643 0.349 RESID 30 (F): N 120.112 120.112 120.738 -0.626 RESID 30 (F): HA 4.255 4.255 4.176 0.079 RESID 30 (F): C 177.308 177.308 177.415 -0.107 RESID 30 (F): CA 60.132 60.132 61.598 -1.466 RESID 30 (F): CB 37.682 37.682 38.637 -0.955 RESID 30 (F): H 7.265 7.265 7.859 -0.594 RESID 31 (D): N 119.332 119.332 119.844 -0.512 RESID 31 (D): HA 4.466 4.466 4.382 0.084 RESID 31 (D): C 179.221 179.221 178.478 0.743 RESID 31 (D): CA 57.756 57.756 58.141 -0.385 RESID 31 (D): CB 39.998 39.998 40.408 -0.410 RESID 31 (D): H 8.665 8.665 8.559 0.106 RESID 32 (T): N 118.678 118.678 116.675 2.003 RESID 32 (T): HA 3.793 3.793 4.043 -0.250 RESID 32 (T): C 175.714 175.714 176.035 -0.321 RESID 32 (T): CA 65.831 65.831 66.171 -0.340 RESID 32 (T): CB 67.220 67.220 68.508 -1.288 RESID 32 (T): H 7.344 7.344 7.718 -0.374 RESID 33 (A): N 123.065 123.065 125.265 -2.200 RESID 33 (A): HA 3.894 3.894 4.122 -0.228 RESID 33 (A): C 178.029 178.029 179.009 -0.980 RESID 33 (A): CA 56.260 56.260 55.262 0.998 RESID 33 (A): CB 18.047 18.047 18.412 -0.365 RESID 33 (A): H 8.030 8.030 8.243 -0.213 RESID 34 (L): N 114.841 114.841 118.586 -3.745 RESID 34 (L): HA 3.999 3.999 4.290 -0.291 RESID 34 (L): C 178.161 178.161 178.911 -0.750 RESID 34 (L): CA 58.525 58.525 57.347 1.178 RESID 34 (L): CB 42.114 42.114 41.064 1.050 RESID 34 (L): H 8.137 8.137 8.422 -0.285 RESID 35 (K): N 118.138 118.138 120.416 -2.278 RESID 35 (K): HA 4.054 4.054 3.975 0.079 RESID 35 (K): C 180.071 180.071 179.082 0.989 RESID 35 (K): CA 59.562 59.562 58.959 0.603 RESID 35 (K): CB 31.857 31.857 31.888 -0.031 RESID 35 (K): H 7.282 7.282 7.781 -0.499 RESID 36 (H): N 118.114 118.114 119.434 -1.320 RESID 36 (H): HA 4.476 4.476 4.388 0.088 RESID 36 (H): C 177.998 177.998 177.971 0.027 RESID 36 (H): CA 59.763 59.763 59.730 0.034 RESID 36 (H): CB 28.203 28.203 29.956 -1.753 RESID 36 (H): H 7.441 7.441 7.804 -0.363 RESID 37 (Y): N 118.564 118.564 119.589 -1.025 RESID 37 (Y): HA 4.526 4.526 4.188 0.338 RESID 37 (Y): C 178.102 178.102 178.020 0.082 RESID 37 (Y): CA 58.850 58.850 60.818 -1.968 RESID 37 (Y): CB 37.550 37.550 37.719 -0.170 RESID 37 (Y): H 8.687 8.687 8.447 0.240 RESID 38 (D): N 119.837 119.837 118.459 1.378 RESID 38 (D): HA 4.466 4.466 4.681 -0.215 RESID 38 (D): C 178.674 178.674 178.538 0.136 RESID 38 (D): CA 57.648 57.648 56.774 0.874 RESID 38 (D): CB 40.916 40.916 41.019 -0.103 RESID 38 (D): H 8.889 8.889 8.249 0.640 RESID 39 (K): N 120.361 120.361 120.509 -0.148 RESID 39 (K): HA 4.135 4.135 4.060 0.075 RESID 39 (K): C 178.441 178.441 178.274 0.167 RESID 39 (K): CA 58.144 58.144 58.507 -0.363 RESID 39 (K): CB 31.169 31.169 32.072 -0.903 RESID 39 (K): H 7.491 7.491 7.557 -0.066 RESID 40 (A): N 121.644 121.644 121.129 0.515 RESID 40 (A): HA 3.651 3.651 3.817 -0.166 RESID 40 (A): C 177.643 177.643 178.960 -1.317 RESID 40 (A): CA 55.836 55.836 55.017 0.818 RESID 40 (A): CB 16.420 16.420 17.820 -1.399 RESID 40 (A): H 8.268 8.268 8.076 0.192 RESID 41 (K): N 116.080 116.080 118.516 -2.436 RESID 41 (K): HA 4.185 4.185 4.175 0.010 RESID 41 (K): C 177.820 177.820 178.033 -0.213 RESID 41 (K): CA 58.598 58.598 59.073 -0.475 RESID 41 (K): CB 32.158 32.158 32.564 -0.406 RESID 41 (K): H 7.843 7.843 7.580 0.263 RESID 42 (E): N 117.455 117.455 117.644 -0.189 RESID 42 (E): HA 3.964 3.964 4.133 -0.169 RESID 42 (E): C 179.200 179.200 178.017 1.183 RESID 42 (E): CA 58.659 58.659 58.529 0.130 RESID 42 (E): CB 30.102 30.102 29.530 0.572 RESID 42 (E): H 7.648 7.648 7.531 0.117 RESID 43 (L): N 118.635 118.635 117.831 0.804 RESID 43 (L): HA 4.155 4.155 4.231 -0.076 RESID 43 (L): C 177.325 177.325 176.277 1.048 RESID 43 (L): CA 56.839 56.839 56.627 0.212 RESID 43 (L): CB 43.710 43.710 42.746 0.964 RESID 43 (L): H 7.896 7.896 7.562 0.334 RESID 44 (D): N 115.803 115.803 116.990 -1.187 RESID 44 (D): HA 5.126 5.126 4.977 0.149 RESID 44 (D): C 173.760 173.760 174.329 -0.569 RESID 44 (D): CA 51.218 51.218 52.358 -1.140 RESID 44 (D): CB 41.574 41.574 42.343 -0.769 RESID 44 (D): H 8.135 8.135 7.731 0.404 RESID 45 (P): HA 4.942 4.942 4.610 0.332 RESID 45 (P): C 177.821 177.821 177.266 0.555 RESID 45 (P): CA 64.370 64.370 64.381 -0.011 RESID 45 (P): CB 32.727 32.727 31.919 0.808 RESID 46 (T): N 107.971 107.971 106.193 1.778 RESID 46 (T): HA 4.294 4.294 4.091 0.203 RESID 46 (T): C 172.614 172.614 174.872 -2.258 RESID 46 (T): CA 61.468 61.468 63.863 -2.395 RESID 46 (T): CB 69.093 69.093 68.702 0.391 RESID 46 (T): H 7.774 7.774 7.937 -0.163 RESID 47 (N): N 119.032 119.032 122.201 -3.169 RESID 47 (N): HA 4.697 4.697 4.668 0.029 RESID 47 (N): C 176.334 176.334 175.673 0.661 RESID 47 (N): CA 51.636 51.636 52.212 -0.575 RESID 47 (N): CB 39.596 39.596 39.040 0.556 RESID 47 (N): H 6.934 6.934 7.902 -0.968 RESID 48 (M): N 126.118 126.118 124.766 1.352 RESID 48 (M): HA 3.894 3.894 4.325 -0.431 RESID 48 (M): C 176.775 176.775 176.954 -0.179 RESID 48 (M): CA 58.860 58.860 57.980 0.880 RESID 48 (M): CB 33.061 33.061 32.047 1.014 RESID 48 (M): H 9.810 9.810 8.008 1.802 RESID 49 (T): N 115.234 115.234 116.828 -1.594 RESID 49 (T): HA 4.011 4.011 3.926 0.085 RESID 49 (T): C 176.164 176.164 176.222 -0.058 RESID 49 (T): CA 64.980 64.980 66.333 -1.353 RESID 49 (T): CB 68.242 68.242 68.299 -0.057 RESID 49 (T): H 8.090 8.090 7.850 0.240 RESID 50 (Y): N 120.071 120.071 119.723 0.348 RESID 50 (Y): HA 4.486 4.486 4.234 0.252 RESID 50 (Y): C 177.042 177.042 177.964 -0.922 RESID 50 (Y): CA 58.458 58.458 59.867 -1.409 RESID 50 (Y): CB 35.984 35.984 37.017 -1.033 RESID 50 (Y): H 6.527 6.527 7.110 -0.583 RESID 51 (I): N 117.326 117.326 119.429 -2.103 RESID 51 (I): HA 4.126 4.126 3.626 0.500 RESID 51 (I): C 179.150 179.150 177.805 1.345 RESID 51 (I): CA 64.224 64.224 65.129 -0.905 RESID 51 (I): CB 38.432 38.432 37.592 0.840 RESID 51 (I): H 7.199 7.199 7.424 -0.225 RESID 52 (T): N 113.374 113.374 113.986 -0.612 RESID 52 (T): HA 3.858 3.858 3.889 -0.031 RESID 52 (T): C 177.878 177.878 176.640 1.238 RESID 52 (T): CA 65.977 65.977 66.123 -0.146 RESID 52 (T): CB 67.512 67.512 68.099 -0.587 RESID 52 (T): H 8.208 8.208 8.317 -0.109 RESID 53 (N): N 121.924 121.924 119.917 2.007 RESID 53 (N): HA 4.165 4.165 4.091 0.074 RESID 53 (N): C 177.323 177.323 177.217 0.106 RESID 53 (N): CA 56.151 56.151 55.628 0.523 RESID 53 (N): CB 35.884 35.884 37.814 -1.930 RESID 53 (N): H 8.241 8.241 7.590 0.651 RESID 54 (Q): N 117.889 117.889 119.837 -1.948 RESID 54 (Q): HA 3.934 3.934 3.883 0.051 RESID 54 (Q): C 178.282 178.282 178.206 0.076 RESID 54 (Q): CA 59.963 59.963 59.025 0.938 RESID 54 (Q): CB 29.591 29.591 28.677 0.914 RESID 54 (Q): H 7.182 7.182 7.712 -0.530 RESID 55 (A): N 120.928 120.928 121.636 -0.708 RESID 55 (A): HA 4.114 4.114 4.170 -0.056 RESID 55 (A): C 179.380 179.380 179.407 -0.027 RESID 55 (A): CA 55.950 55.950 54.992 0.958 RESID 55 (A): CB 19.430 19.430 18.228 1.202 RESID 55 (A): H 8.342 8.342 7.833 0.509 RESID 56 (A): N 120.262 120.262 120.054 0.208 RESID 56 (A): HA 3.994 3.994 4.088 -0.094 RESID 56 (A): C 179.699 179.699 179.546 0.153 RESID 56 (A): CA 55.448 55.448 54.765 0.683 RESID 56 (A): CB 17.911 17.911 18.302 -0.391 RESID 56 (A): H 8.054 8.054 7.626 0.428 RESID 57 (V): N 117.872 117.872 118.874 -1.002 RESID 57 (V): HA 3.372 3.372 3.973 -0.601 RESID 57 (V): C 177.644 177.644 177.856 -0.212 RESID 57 (V): CA 67.187 67.187 67.133 0.054 RESID 57 (V): CB 30.667 30.667 31.962 -1.295 RESID 57 (V): H 7.432 7.432 7.539 -0.107 RESID 58 (Y): N 116.392 116.392 118.946 -2.554 RESID 58 (Y): HA 3.954 3.954 4.078 -0.124 RESID 58 (Y): C 177.325 177.325 177.868 -0.543 RESID 58 (Y): CA 64.370 64.370 61.754 2.616 RESID 58 (Y): CB 37.190 37.190 37.962 -0.772 RESID 58 (Y): H 7.658 7.658 7.822 -0.164 RESID 59 (F): N 120.039 120.039 118.083 1.956 RESID 59 (F): HA 3.813 3.813 3.921 -0.108 RESID 59 (F): C 178.548 178.548 176.356 2.192 RESID 59 (F): CA 62.070 62.070 61.257 0.813 RESID 59 (F): CB 38.693 38.693 39.382 -0.689 RESID 59 (F): H 8.591 8.591 8.393 0.198 RESID 60 (E): N 121.020 121.020 117.443 3.577 RESID 60 (E): HA 4.034 4.034 4.029 0.005 RESID 60 (E): C 178.836 178.836 177.664 1.172 RESID 60 (E): CA 58.890 58.890 57.625 1.265 RESID 60 (E): CB 28.860 28.860 28.985 -0.125 RESID 60 (E): H 8.085 8.085 7.799 0.286 RESID 61 (K): N 115.767 115.767 117.112 -1.345 RESID 61 (K): HA 4.074 4.074 4.043 0.031 RESID 61 (K): C 176.582 176.582 177.535 -0.953 RESID 61 (K): CA 57.154 57.154 57.135 0.019 RESID 61 (K): CB 32.774 32.774 32.933 -0.159 RESID 61 (K): H 7.675 7.675 7.904 -0.229 RESID 62 (G): N 107.292 107.292 106.775 0.517 RESID 62 (G): C 172.915 172.915 173.952 -1.037 RESID 62 (G): CA 44.512 44.512 44.454 0.058 RESID 62 (G): H 7.488 7.488 7.603 -0.115 RESID 63 (D): N 120.929 120.929 123.939 -3.010 RESID 63 (D): HA 4.696 4.696 4.661 0.035 RESID 63 (D): C 175.962 175.962 175.641 0.321 RESID 63 (D): CA 50.920 50.920 53.388 -2.468 RESID 63 (D): CB 39.482 39.482 39.398 0.084 RESID 63 (D): H 7.865 7.865 7.825 0.040 RESID 64 (Y): N 122.072 122.072 120.894 1.178 RESID 64 (Y): HA 3.974 3.974 4.169 -0.195 RESID 64 (Y): C 177.839 177.839 177.283 0.556 RESID 64 (Y): CA 60.908 60.908 61.415 -0.507 RESID 64 (Y): CB 36.905 36.905 37.622 -0.717 RESID 64 (Y): H 7.103 7.103 7.572 -0.469 RESID 65 (N): N 118.456 118.456 116.026 2.430 RESID 65 (N): HA 4.315 4.315 4.354 -0.039 RESID 65 (N): C 177.432 177.432 177.057 0.375 RESID 65 (N): CA 56.990 56.990 57.131 -0.141 RESID 65 (N): CB 38.213 38.213 38.185 0.028 RESID 65 (N): H 8.742 8.742 8.646 0.096 RESID 66 (K): N 121.459 121.459 120.519 0.940 RESID 66 (K): HA 3.884 3.884 3.883 0.001 RESID 66 (K): C 178.193 178.193 178.028 0.165 RESID 66 (K): CA 57.756 57.756 58.163 -0.407 RESID 66 (K): CB 31.757 31.757 31.281 0.476 RESID 66 (K): H 7.619 7.619 7.769 -0.150 RESID 67 (C): N 116.063 116.063 119.020 -2.957 RESID 67 (C): HA 4.034 4.034 4.112 -0.078 RESID 67 (C): C 176.346 176.346 176.190 0.156 RESID 67 (C): CA 62.672 62.672 62.581 0.091 RESID 67 (C): CB 26.239 26.239 27.693 -1.454 RESID 67 (C): H 7.860 7.860 7.984 -0.124 RESID 68 (R): N 118.942 118.942 119.957 -1.015 RESID 68 (R): HA 4.183 4.183 3.897 0.286 RESID 68 (R): C 177.441 177.441 178.109 -0.668 RESID 68 (R): CA 59.337 59.337 58.685 0.652 RESID 68 (R): CB 29.733 29.733 29.065 0.668 RESID 68 (R): H 8.257 8.257 7.865 0.392 RESID 69 (E): N 119.700 119.700 121.085 -1.385 RESID 69 (E): HA 3.994 3.994 4.063 -0.069 RESID 69 (E): C 180.035 180.035 178.854 1.181 RESID 69 (E): CA 59.261 59.261 59.089 0.172 RESID 69 (E): CB 29.764 29.764 29.180 0.584 RESID 69 (E): H 7.974 7.974 7.674 0.300 RESID 70 (L): N 119.268 119.268 119.916 -0.648 RESID 70 (L): HA 4.104 4.104 4.020 0.084 RESID 70 (L): C 179.038 179.038 178.977 0.061 RESID 70 (L): CA 57.555 57.555 57.637 -0.082 RESID 70 (L): CB 42.105 42.105 41.895 0.209 RESID 70 (L): H 8.078 8.078 8.276 -0.198 RESID 71 (C): N 118.150 118.150 118.488 -0.338 RESID 71 (C): HA 3.904 3.904 3.826 0.078 RESID 71 (C): C 176.670 176.670 176.906 -0.236 RESID 71 (C): CA 65.758 65.758 64.947 0.811 RESID 71 (C): CB 28.359 28.359 26.719 1.640 RESID 71 (C): H 8.525 8.525 8.284 0.241 RESID 72 (E): N 118.476 118.476 119.446 -0.970 RESID 72 (E): HA 3.934 3.934 3.788 0.146 RESID 72 (E): C 179.660 179.660 178.448 1.212 RESID 72 (E): CA 60.351 60.351 59.336 1.015 RESID 72 (E): CB 29.563 29.563 29.098 0.465 RESID 72 (E): H 8.300 8.300 7.739 0.561 RESID 73 (K): N 120.889 120.889 119.427 1.462 RESID 73 (K): HA 4.205 4.205 4.027 0.178 RESID 73 (K): C 178.193 178.193 178.569 -0.376 RESID 73 (K): CA 58.232 58.232 58.812 -0.580 RESID 73 (K): CB 31.369 31.369 32.014 -0.645 RESID 73 (K): H 7.705 7.705 7.475 0.230 RESID 74 (A): N 121.229 121.229 121.979 -0.750 RESID 74 (A): HA 3.914 3.914 4.074 -0.160 RESID 74 (A): C 179.242 179.242 179.116 0.126 RESID 74 (A): CA 55.135 55.135 54.923 0.212 RESID 74 (A): CB 18.527 18.527 18.338 0.189 RESID 74 (A): H 8.790 8.790 8.099 0.691 RESID 75 (I): N 118.494 118.494 118.969 -0.475 RESID 75 (I): HA 3.312 3.312 3.641 -0.329 RESID 75 (I): C 176.836 176.836 178.079 -1.243 RESID 75 (I): CA 66.184 66.184 63.454 2.730 RESID 75 (I): CB 38.392 38.392 36.094 2.298 RESID 75 (I): H 8.043 8.043 7.840 0.203 RESID 76 (E): N 119.775 119.775 120.844 -1.069 RESID 76 (E): HA 4.044 4.044 4.027 0.017 RESID 76 (E): C 179.716 179.716 178.949 0.767 RESID 76 (E): CA 59.986 59.986 59.334 0.652 RESID 76 (E): CB 29.664 29.664 29.465 0.199 RESID 76 (E): H 7.515 7.515 7.765 -0.250 RESID 77 (V): N 120.392 120.392 118.812 1.580 RESID 77 (V): HA 3.743 3.743 3.714 0.029 RESID 77 (V): C 179.291 179.291 178.268 1.023 RESID 77 (V): CA 66.413 66.413 66.543 -0.130 RESID 77 (V): CB 32.432 32.432 31.730 0.702 RESID 77 (V): H 8.211 8.211 7.610 0.601 RESID 78 (G): N 109.996 109.996 106.929 3.067 RESID 78 (G): C 176.722 176.722 175.835 0.887 RESID 78 (G): CA 48.073 48.073 47.136 0.937 RESID 78 (G): H 9.230 9.230 8.451 0.779 RESID 79 (R): N 121.556 121.556 120.836 0.720 RESID 79 (R): HA 4.185 4.185 4.052 0.133 RESID 79 (R): C 180.549 180.549 176.936 3.613 RESID 79 (R): CA 59.337 59.337 58.523 0.814 RESID 79 (R): CB 29.764 29.764 30.365 -0.601 RESID 79 (R): H 8.932 8.932 8.092 0.840 RESID 80 (E): N 119.918 119.918 117.442 2.476 RESID 80 (E): HA 4.155 4.155 4.220 -0.065 RESID 80 (E): C 177.361 177.361 177.628 -0.267 RESID 80 (E): CA 59.103 59.103 57.544 1.560 RESID 80 (E): CB 29.867 29.867 30.049 -0.182 RESID 80 (E): H 7.995 7.995 7.665 0.330 RESID 81 (N): N 114.100 114.100 117.466 -3.366 RESID 81 (N): HA 4.827 4.827 4.730 0.097 RESID 81 (N): C 173.323 173.323 175.175 -1.852 RESID 81 (N): CA 53.843 53.843 52.594 1.249 RESID 81 (N): CB 39.797 39.797 38.640 1.157 RESID 81 (N): H 7.745 7.745 8.110 -0.365 RESID 82 (R): N 116.935 116.935 114.154 2.781 RESID 82 (R): HA 4.040 4.040 3.938 0.102 RESID 82 (R): C 175.855 175.855 175.344 0.511 RESID 82 (R): CA 57.010 57.010 56.924 0.086 RESID 82 (R): CB 26.741 26.741 27.122 -0.381 RESID 82 (R): H 7.844 7.844 7.860 -0.016 RESID 83 (E): N 118.693 118.693 119.503 -0.810 RESID 83 (E): HA 4.152 4.152 4.202 -0.050 RESID 83 (E): C 175.359 175.359 176.090 -0.731 RESID 83 (E): CA 56.058 56.058 56.422 -0.364 RESID 83 (E): CB 30.757 30.757 30.462 0.295 RESID 83 (E): H 8.500 8.500 7.849 0.651 RESID 84 (D): N 122.634 122.634 122.653 -0.019 RESID 84 (D): HA 4.413 4.413 4.416 -0.003 RESID 84 (D): C 178.282 178.282 177.406 0.876 RESID 84 (D): CA 55.170 55.170 55.180 -0.010 RESID 84 (D): CB 42.922 42.922 41.286 1.636 RESID 84 (D): H 8.688 8.688 8.550 0.138 RESID 85 (Y): N 126.492 126.492 123.956 2.536 RESID 85 (Y): HA 4.319 4.319 4.287 0.032 RESID 85 (Y): C 177.239 177.239 176.803 0.436 RESID 85 (Y): CA 60.059 60.059 59.725 0.334 RESID 85 (Y): CB 37.482 37.482 38.112 -0.630 RESID 85 (Y): H 8.028 8.028 8.610 -0.582 RESID 86 (R): N 121.266 121.266 119.710 1.556 RESID 86 (R): HA 3.659 3.659 3.950 -0.291 RESID 86 (R): C 180.383 180.383 178.810 1.573 RESID 86 (R): CA 59.255 59.255 59.533 -0.278 RESID 86 (R): CB 29.453 29.453 29.273 0.180 RESID 86 (R): H 8.143 8.143 7.196 0.947 RESID 87 (Q): N 117.112 117.112 118.947 -1.835 RESID 87 (Q): HA 4.200 4.200 4.111 0.089 RESID 87 (Q): C 179.575 179.575 178.490 1.085 RESID 87 (Q): CA 57.661 57.661 58.320 -0.659 RESID 87 (Q): CB 28.787 28.787 28.303 0.484 RESID 87 (Q): H 7.778 7.778 7.931 -0.153 RESID 88 (I): N 121.842 121.842 120.574 1.268 RESID 88 (I): HA 3.446 3.446 3.664 -0.218 RESID 88 (I): C 178.069 178.069 178.028 0.041 RESID 88 (I): CA 64.830 64.830 65.180 -0.350 RESID 88 (I): CB 36.994 36.994 37.783 -0.789 RESID 88 (I): H 7.240 7.240 7.471 -0.231 RESID 89 (A): N 120.560 120.560 122.718 -2.158 RESID 89 (A): HA 4.355 4.355 4.322 0.033 RESID 89 (A): C 182.001 182.001 179.512 2.489 RESID 89 (A): CA 56.408 56.408 55.630 0.778 RESID 89 (A): CB 20.312 20.312 18.510 1.802 RESID 89 (A): H 8.583 8.583 8.333 0.250 RESID 90 (K): N 120.302 120.302 118.173 2.129 RESID 90 (K): HA 4.165 4.165 4.067 0.098 RESID 90 (K): C 178.884 178.884 178.973 -0.089 RESID 90 (K): CA 59.523 59.523 58.658 0.865 RESID 90 (K): CB 32.805 32.805 31.828 0.977 RESID 90 (K): H 7.604 7.604 7.763 -0.159 RESID 91 (A): N 124.336 124.336 122.536 1.800 RESID 91 (A): HA 4.183 4.183 4.115 0.068 RESID 91 (A): C 179.770 179.770 179.490 0.280 RESID 91 (A): CA 55.520 55.520 54.769 0.751 RESID 91 (A): CB 17.816 17.816 18.151 -0.335 RESID 91 (A): H 7.595 7.595 7.935 -0.340 RESID 92 (Y): N 115.829 115.829 119.324 -3.495 RESID 92 (Y): HA 4.571 4.571 4.171 0.400 RESID 92 (Y): C 178.689 178.689 178.047 0.642 RESID 92 (Y): CA 61.813 61.813 61.238 0.575 RESID 92 (Y): CB 38.578 38.578 37.805 0.773 RESID 92 (Y): H 7.915 7.915 8.131 -0.216 RESID 93 (A): N 120.944 120.944 121.729 -0.785 RESID 93 (A): HA 4.185 4.185 4.239 -0.054 RESID 93 (A): C 178.416 178.416 179.575 -1.159 RESID 93 (A): CA 55.950 55.950 55.365 0.585 RESID 93 (A): CB 18.002 18.002 18.322 -0.320 RESID 93 (A): H 8.221 8.221 8.617 -0.396 RESID 94 (R): N 119.009 119.009 118.148 0.861 RESID 94 (R): HA 4.047 4.047 3.941 0.106 RESID 94 (R): C 179.238 179.238 178.851 0.387 RESID 94 (R): CA 59.223 59.223 59.256 -0.033 RESID 94 (R): CB 27.950 27.950 30.120 -2.171 RESID 94 (R): H 7.999 7.999 7.534 0.465 RESID 95 (I): N 120.696 120.696 120.042 0.654 RESID 95 (I): HA 3.370 3.370 3.607 -0.237 RESID 95 (I): C 180.301 180.301 178.034 2.267 RESID 95 (I): CA 66.708 66.708 64.896 1.812 RESID 95 (I): CB 37.811 37.811 37.481 0.330 RESID 95 (I): H 7.833 7.833 8.256 -0.423 RESID 96 (G): N 108.871 108.871 106.610 2.261 RESID 96 (G): C 174.651 174.651 175.889 -1.238 RESID 96 (G): CA 48.910 48.910 46.824 2.087 RESID 96 (G): H 8.647 8.647 8.534 0.113 RESID 97 (N): N 120.231 120.231 120.536 -0.305 RESID 97 (N): HA 4.859 4.859 5.025 -0.166 RESID 97 (N): C 178.056 178.056 177.974 0.082 RESID 97 (N): CA 55.334 55.334 55.540 -0.206 RESID 97 (N): CB 37.739 37.739 38.712 -0.973 RESID 97 (N): H 9.392 9.392 8.188 1.204 RESID 98 (S): N 119.411 119.411 117.206 2.205 RESID 98 (S): HA 3.983 3.983 4.452 -0.469 RESID 98 (S): C 174.046 174.046 176.650 -2.604 RESID 98 (S): CA 62.700 62.700 62.385 0.315 RESID 98 (S): CB 62.675 62.675 63.287 -0.612 RESID 98 (S): H 8.485 8.485 8.280 0.205 RESID 99 (Y): N 121.027 121.027 120.938 0.089 RESID 99 (Y): HA 4.385 4.385 4.403 -0.018 RESID 99 (Y): C 178.606 178.606 177.723 0.883 RESID 99 (Y): CA 62.037 62.037 60.100 1.937 RESID 99 (Y): CB 37.277 37.277 38.004 -0.727 RESID 99 (Y): H 7.370 7.370 7.753 -0.383 RESID 100 (F): N 123.698 123.698 118.320 5.378 RESID 100 (F): HA 3.635 3.635 4.025 -0.390 RESID 100 (F): C 179.898 179.898 176.159 3.739 RESID 100 (F): CA 62.062 62.062 60.858 1.204 RESID 100 (F): CB 40.139 40.139 39.398 0.741 RESID 100 (F): H 9.013 9.013 8.188 0.825 RESID 101 (K): N 118.902 118.902 117.226 1.676 RESID 101 (K): HA 4.105 4.105 4.060 0.045 RESID 101 (K): C 177.609 177.609 176.930 0.679 RESID 101 (K): CA 57.734 57.734 56.682 1.052 RESID 101 (K): CB 31.574 31.574 32.397 -0.823 RESID 101 (K): H 8.164 8.164 7.180 0.984 RESID 102 (E): N 115.711 115.711 118.291 -2.580 RESID 102 (E): HA 4.272 4.272 4.115 0.157 RESID 102 (E): C 174.433 174.433 176.258 -1.825 RESID 102 (E): CA 56.337 56.337 55.838 0.499 RESID 102 (E): CB 31.222 31.222 29.216 2.006 RESID 102 (E): H 6.833 6.833 7.392 -0.559 RESID 103 (E): N 112.620 112.620 116.815 -4.195 RESID 103 (E): HA 2.649 2.649 3.413 -0.764 RESID 103 (E): C 174.956 174.956 175.108 -0.152 RESID 103 (E): CA 57.082 57.082 57.474 -0.392 RESID 103 (E): CB 26.081 26.081 28.542 -2.461 RESID 103 (E): H 7.640 7.640 8.060 -0.420 RESID 104 (K): N 121.427 121.427 119.418 2.009 RESID 104 (K): HA 4.468 4.468 4.496 -0.028 RESID 104 (K): C 177.520 177.520 176.402 1.118 RESID 104 (K): CA 53.824 53.824 54.547 -0.723 RESID 104 (K): CB 30.922 30.922 31.796 -0.874 RESID 104 (K): H 7.772 7.772 7.993 -0.221 RESID 105 (Y): N 117.967 117.967 119.076 -1.109 RESID 105 (Y): HA 3.947 3.947 4.202 -0.255 RESID 105 (Y): C 177.255 177.255 177.940 -0.685 RESID 105 (Y): CA 62.596 62.596 61.755 0.841 RESID 105 (Y): CB 38.484 38.484 37.907 0.577 RESID 105 (Y): H 6.795 6.795 7.536 -0.741 RESID 106 (K): N 119.458 119.458 119.332 0.126 RESID 106 (K): HA 3.975 3.975 3.977 -0.002 RESID 106 (K): C 179.224 179.224 178.774 0.450 RESID 106 (K): CA 60.318 60.318 59.460 0.858 RESID 106 (K): CB 31.858 31.858 31.838 0.020 RESID 106 (K): H 8.743 8.743 8.436 0.307 RESID 107 (D): N 119.634 119.634 119.040 0.594 RESID 107 (D): HA 4.195 4.195 4.364 -0.169 RESID 107 (D): C 177.520 177.520 177.747 -0.227 RESID 107 (D): CA 57.196 57.196 57.166 0.030 RESID 107 (D): CB 39.787 39.787 39.989 -0.202 RESID 107 (D): H 7.483 7.483 7.632 -0.149 RESID 108 (A): N 120.467 120.467 123.864 -3.397 RESID 108 (A): HA 4.053 4.053 4.001 0.052 RESID 108 (A): C 177.963 177.963 179.056 -1.093 RESID 108 (A): CA 56.058 56.058 55.463 0.595 RESID 108 (A): CB 17.795 17.795 18.821 -1.026 RESID 108 (A): H 8.039 8.039 7.893 0.146 RESID 109 (I): N 116.973 116.973 117.674 -0.701 RESID 109 (I): HA 3.882 3.882 3.932 -0.050 RESID 109 (I): C 177.475 177.475 177.820 -0.345 RESID 109 (I): CA 65.947 65.947 65.890 0.057 RESID 109 (I): CB 39.394 39.394 37.743 1.651 RESID 109 (I): H 8.305 8.305 8.314 -0.009 RESID 110 (H): N 119.014 119.014 120.693 -1.679 RESID 110 (H): HA 4.232 4.232 4.075 0.157 RESID 110 (H): C 178.494 178.494 176.980 1.514 RESID 110 (H): CA 59.968 59.968 60.362 -0.394 RESID 110 (H): CB 29.898 29.898 29.755 0.143 RESID 110 (H): H 7.644 7.644 7.537 0.107 RESID 111 (F): N 116.069 116.069 117.624 -1.555 RESID 111 (F): HA 3.947 3.947 4.127 -0.180 RESID 111 (F): C 178.919 178.919 178.055 0.864 RESID 111 (F): CA 63.889 63.889 61.686 2.203 RESID 111 (F): CB 38.742 38.742 38.779 -0.037 RESID 111 (F): H 7.731 7.731 7.936 -0.205 RESID 112 (Y): N 122.350 122.350 119.304 3.046 RESID 112 (Y): HA 4.592 4.592 4.161 0.431 RESID 112 (Y): C 178.759 178.759 178.057 0.702 RESID 112 (Y): CA 58.696 58.696 60.129 -1.433 RESID 112 (Y): CB 36.262 36.262 37.887 -1.625 RESID 112 (Y): H 9.586 9.586 8.512 1.074 RESID 113 (N): N 118.773 118.773 116.847 1.926 RESID 113 (N): HA 4.536 4.536 4.386 0.150 RESID 113 (N): C 179.016 179.016 177.621 1.395 RESID 113 (N): CA 56.710 56.710 56.139 0.571 RESID 113 (N): CB 37.532 37.532 38.457 -0.925 RESID 113 (N): H 8.939 8.939 8.326 0.613 RESID 114 (K): N 121.153 121.153 118.158 2.995 RESID 114 (K): HA 3.761 3.761 3.804 -0.043 RESID 114 (K): C 178.601 178.601 177.964 0.637 RESID 114 (K): CA 59.409 59.409 58.871 0.538 RESID 114 (K): CB 30.541 30.541 31.460 -0.919 RESID 114 (K): H 7.343 7.343 7.383 -0.040 RESID 115 (S): N 112.124 112.124 115.561 -3.437 RESID 115 (S): HA 4.208 4.208 4.393 -0.185 RESID 115 (S): C 176.635 176.635 175.889 0.746 RESID 115 (S): CA 62.616 62.616 61.460 1.156 RESID 115 (S): CB 63.713 63.713 62.987 0.726 RESID 115 (S): H 8.017 8.017 7.723 0.294 RESID 116 (L): N 117.778 117.778 120.901 -3.123 RESID 116 (L): HA 4.151 4.151 4.264 -0.113 RESID 116 (L): C 178.034 178.034 178.494 -0.460 RESID 116 (L): CA 57.010 57.010 56.245 0.765 RESID 116 (L): CB 42.114 42.114 40.752 1.362 RESID 116 (L): H 8.741 8.741 7.477 1.264 RESID 117 (A): N 119.035 119.035 120.854 -1.819 RESID 117 (A): HA 4.049 4.049 4.167 -0.118 RESID 117 (A): C 179.291 179.291 179.168 0.123 RESID 117 (A): CA 54.031 54.031 54.305 -0.274 RESID 117 (A): CB 18.189 18.189 18.666 -0.477 RESID 117 (A): H 7.657 7.657 7.413 0.244 RESID 118 (E): N 116.735 116.735 118.060 -1.325 RESID 118 (E): HA 4.352 4.352 4.375 -0.023 RESID 118 (E): C 176.847 176.847 177.087 -0.240 RESID 118 (E): CA 57.641 57.641 57.674 -0.033 RESID 118 (E): CB 30.395 30.395 31.162 -0.767 RESID 118 (E): H 7.318 7.318 7.691 -0.373 RESID 119 (H): N 117.007 117.007 119.519 -2.512 RESID 119 (H): HA 4.792 4.792 4.829 -0.037 RESID 119 (H): C 172.886 172.886 173.784 -0.898 RESID 119 (H): CA 55.779 55.779 55.020 0.759 RESID 119 (H): CB 33.689 33.689 31.402 2.287 RESID 119 (H): H 8.399 8.399 8.374 0.025 RESID 120 (R): N 130.659 130.659 126.724 3.935 RESID 120 (R): HA 4.152 4.152 4.183 -0.031 RESID 120 (R): C 175.063 175.063 174.764 0.299 RESID 120 (R): CA 57.827 57.827 57.044 0.783 RESID 120 (R): CB 29.737 29.737 30.713 -0.976 RESID 120 (R): H 8.806 8.806 8.560 0.246 RESID 121 (T): N 113.999 113.999 117.196 -3.197 RESID 121 (T): HA 4.787 4.787 4.630 0.157 RESID 121 (T): C 173.217 173.217 172.849 0.368 RESID 121 (T): CA 57.638 57.638 58.749 -1.111 RESID 121 (T): CB 70.679 70.679 70.685 -0.006 RESID 121 (T): H 6.599 6.599 7.522 -0.923 RESID 122 (P): HA 4.256 4.256 4.166 0.090 RESID 122 (P): CA 64.809 64.809 65.038 -0.229 RESID 122 (P): CB 31.760 31.760 31.788 -0.028 RESID 123 (D): N 115.898 115.898 117.936 -2.038 RESID 123 (D): HA 4.292 4.292 4.367 -0.075 RESID 123 (D): C 178.477 178.477 178.555 -0.078 RESID 123 (D): CA 56.844 56.844 57.298 -0.454 RESID 123 (D): CB 40.159 40.159 40.188 -0.029 RESID 123 (D): H 8.642 8.642 8.650 -0.008 RESID 124 (V): N 119.650 119.650 119.616 0.034 RESID 124 (V): HA 3.332 3.332 3.425 -0.093 RESID 124 (V): C 177.166 177.166 177.738 -0.572 RESID 124 (V): CA 66.133 66.133 65.669 0.464 RESID 124 (V): CB 31.129 31.129 31.639 -0.510 RESID 124 (V): H 7.045 7.045 7.223 -0.178 RESID 125 (L): N 121.626 121.626 119.732 1.894 RESID 125 (L): HA 3.927 3.927 3.932 -0.005 RESID 125 (L): C 178.548 178.548 178.197 0.351 RESID 125 (L): CA 58.671 58.671 58.035 0.636 RESID 125 (L): CB 41.866 41.866 41.687 0.180 RESID 125 (L): H 7.547 7.547 8.004 -0.457 RESID 126 (K): N 117.377 117.377 119.406 -2.029 RESID 126 (K): HA 4.014 4.014 4.004 0.010 RESID 126 (K): C 179.345 179.345 178.668 0.677 RESID 126 (K): CA 59.462 59.462 59.110 0.352 RESID 126 (K): CB 32.367 32.367 32.286 0.081 RESID 126 (K): H 7.795 7.795 7.847 -0.052 RESID 127 (K): N 119.985 119.985 119.191 0.794 RESID 127 (K): HA 3.903 3.903 3.861 0.042 RESID 127 (K): C 177.910 177.910 178.582 -0.672 RESID 127 (K): CA 58.127 58.127 58.023 0.104 RESID 127 (K): CB 31.595 31.595 31.300 0.295 RESID 127 (K): H 7.342 7.342 7.949 -0.607 RESID 128 (C): N 119.772 119.772 119.764 0.008 RESID 128 (C): HA 4.071 4.071 4.148 -0.077 RESID 128 (C): C 176.718 176.718 176.304 0.414 RESID 128 (C): CA 63.133 63.133 61.786 1.347 RESID 128 (C): CB 26.288 26.288 26.703 -0.415 RESID 128 (C): H 8.271 8.271 8.006 0.265 RESID 129 (Q): N 117.454 117.454 118.195 -0.741 RESID 129 (Q): HA 4.163 4.163 4.047 0.116 RESID 129 (Q): C 179.492 179.492 178.265 1.227 RESID 129 (Q): CA 59.037 59.037 58.693 0.344 RESID 129 (Q): CB 28.057 28.057 28.549 -0.492 RESID 129 (Q): H 8.277 8.277 7.651 0.626 RESID 130 (Q): N 120.672 120.672 120.561 0.111 RESID 130 (Q): HA 4.124 4.124 4.066 0.058 RESID 130 (Q): C 178.388 178.388 177.862 0.526 RESID 130 (Q): CA 59.130 59.130 58.734 0.396 RESID 130 (Q): CB 28.336 28.336 28.369 -0.033 RESID 130 (Q): H 8.209 8.209 7.860 0.349 RESID 131 (A): N 121.550 121.550 122.010 -0.460 RESID 131 (A): HA 4.022 4.022 4.380 -0.358 RESID 131 (A): C 178.280 178.280 179.386 -1.106 RESID 131 (A): CA 55.499 55.499 55.604 -0.105 RESID 131 (A): CB 18.589 18.589 18.976 -0.387 RESID 131 (A): H 8.488 8.488 8.170 0.318 RESID 132 (E): N 116.853 116.853 118.057 -1.204 RESID 132 (E): HA 3.882 3.882 4.033 -0.151 RESID 132 (E): C 178.937 178.937 178.515 0.422 RESID 132 (E): CA 59.803 59.803 58.998 0.805 RESID 132 (E): CB 30.321 30.321 29.427 0.894 RESID 132 (E): H 8.516 8.516 7.973 0.543 RESID 133 (K): N 120.138 120.138 119.272 0.866 RESID 133 (K): HA 3.994 3.994 4.104 -0.110 RESID 133 (K): C 178.618 178.618 178.908 -0.290 RESID 133 (K): CA 59.503 59.503 58.822 0.681 RESID 133 (K): CB 32.412 32.412 32.238 0.174 RESID 133 (K): H 7.867 7.867 7.885 -0.018 RESID 134 (I): N 119.746 119.746 120.459 -0.713 RESID 134 (I): HA 3.612 3.612 3.958 -0.346 RESID 134 (I): C 178.884 178.884 177.693 1.191 RESID 134 (I): CA 64.902 64.902 63.853 1.049 RESID 134 (I): CB 38.204 38.204 37.986 0.218 RESID 134 (I): H 7.747 7.747 7.682 0.065 RESID 135 (L): N 119.242 119.242 120.843 -1.601 RESID 135 (L): HA 4.007 4.007 3.801 0.206 RESID 135 (L): C 179.471 179.471 178.185 1.286 RESID 135 (L): CA 57.661 57.661 58.096 -0.435 RESID 135 (L): CB 42.304 42.304 41.629 0.675 RESID 135 (L): H 7.735 7.735 7.684 0.051 RESID 136 (K): N 117.964 117.964 118.955 -0.991 RESID 136 (K): HA 4.161 4.161 3.971 0.190 RESID 136 (K): C 178.246 178.246 178.465 -0.219 RESID 136 (K): CA 58.119 58.119 59.204 -1.085 RESID 136 (K): CB 32.440 32.440 32.162 0.278 RESID 136 (K): H 7.810 7.810 7.768 0.042 RESID 137 (E): N 117.818 117.818 118.012 -0.194 RESID 137 (E): HA 4.245 4.245 4.135 0.110 RESID 137 (E): C 177.095 177.095 177.529 -0.434 RESID 137 (E): CA 57.482 57.482 58.063 -0.581 RESID 137 (E): CB 29.640 29.640 29.249 0.391 RESID 137 (E): H 7.793 7.793 7.789 0.004 RESID 138 (Q): N 118.229 118.229 117.916 0.313 RESID 138 (Q): HA 4.403 4.403 4.232 0.171 RESID 138 (Q): C 175.413 175.413 175.893 -0.480 RESID 138 (Q): CA 55.986 55.986 57.151 -1.165 RESID 138 (Q): CB 29.498 29.498 29.372 0.126 RESID 138 (Q): H 7.737 7.737 7.592 0.145 N HA C CA CB H RESID 11 (K): -0.644 0.063 0.214 0.424 0.459 -0.935 RESID 12 (K): 0.660 0.010 0.363 0.432 0.328 0.246 RESID 13 (Q): 1.337 0.092 0.231 -0.309 -0.311 0.691 RESID 14 (A): 0.510 -0.093 -0.303 0.550 0.655 -0.098 RESID 15 (L): -2.156 -0.123 1.110 0.411 0.972 -0.039 RESID 16 (K): 0.002 0.083 0.625 -0.306 -0.784 -0.104 RESID 17 (E): -0.183 -0.064 0.400 0.507 -0.492 -0.289 RESID 18 (K): 0.018 -0.346 -0.800 0.337 -1.491 0.827 RESID 19 (E): 0.103 -0.032 0.593 0.371 -0.354 0.331 RESID 20 (L): 0.091 -0.026 2.245 0.326 -0.585 -0.383 RESID 21 (G): 2.820 ----- -1.299 1.632 ----- 0.425 RESID 22 (N): 1.330 0.017 0.851 -0.146 -1.098 1.260 RESID 23 (D): 1.543 0.012 0.367 0.440 0.026 0.098 RESID 24 (A): 1.136 0.173 0.955 1.081 -1.200 0.073 RESID 25 (Y): 2.043 -0.273 2.112 0.124 0.368 1.146 RESID 26 (K): 2.465 -0.155 0.900 1.245 -0.140 0.616 RESID 27 (K): -0.879 -0.090 0.037 0.488 0.422 -0.310 RESID 28 (K): -0.437 -0.397 -0.894 -0.758 -1.778 0.020 RESID 29 (D): -1.194 0.233 0.955 -1.820 -1.042 0.349 RESID 30 (F): -0.626 0.079 -0.107 -1.466 -0.955 -0.594 RESID 31 (D): -0.512 0.084 0.743 -0.385 -0.410 0.106 RESID 32 (T): 2.003 -0.250 -0.321 -0.340 -1.288 -0.374 RESID 33 (A): -2.200 -0.228 -0.980 0.998 -0.365 -0.213 RESID 34 (L): -3.745 -0.291 -0.750 1.178 1.050 -0.285 RESID 35 (K): -2.278 0.079 0.989 0.603 -0.031 -0.499 RESID 36 (H): -1.320 0.088 0.027 0.034 -1.753 -0.363 RESID 37 (Y): -1.025 0.338 0.082 -1.968 -0.170 0.240 RESID 38 (D): 1.378 -0.215 0.136 0.874 -0.103 0.640 RESID 39 (K): -0.148 0.075 0.167 -0.363 -0.903 -0.066 RESID 40 (A): 0.515 -0.166 -1.317 0.818 -1.399 0.192 RESID 41 (K): -2.436 0.010 -0.213 -0.475 -0.406 0.263 RESID 42 (E): -0.189 -0.169 1.183 0.130 0.572 0.117 RESID 43 (L): 0.804 -0.076 1.048 0.212 0.964 0.334 RESID 44 (D): -1.187 0.149 -0.569 -1.140 -0.769 0.404 RESID 45 (P): ----- 0.332 0.555 -0.011 0.808 ----- RESID 46 (T): 1.778 0.203 -2.258 -2.395 0.391 -0.163 RESID 47 (N): -3.169 0.029 0.661 -0.575 0.556 -0.968 RESID 48 (M): 1.352 -0.431 -0.179 0.880 1.014 1.802 RESID 49 (T): -1.594 0.085 -0.058 -1.353 -0.057 0.240 RESID 50 (Y): 0.348 0.252 -0.922 -1.409 -1.033 -0.583 RESID 51 (I): -2.103 0.500 1.345 -0.905 0.840 -0.225 RESID 52 (T): -0.612 -0.031 1.238 -0.146 -0.587 -0.109 RESID 53 (N): 2.007 0.074 0.106 0.523 -1.930 0.651 RESID 54 (Q): -1.948 0.051 0.076 0.938 0.914 -0.530 RESID 55 (A): -0.708 -0.056 -0.027 0.958 1.202 0.509 RESID 56 (A): 0.208 -0.094 0.153 0.683 -0.391 0.428 RESID 57 (V): -1.002 -0.601 -0.212 0.054 -1.295 -0.107 RESID 58 (Y): -2.554 -0.124 -0.543 2.616 -0.772 -0.164 RESID 59 (F): 1.956 -0.108 2.192 0.813 -0.689 0.198 RESID 60 (E): 3.577 0.005 1.172 1.265 -0.125 0.286 RESID 61 (K): -1.345 0.031 -0.953 0.019 -0.159 -0.229 RESID 62 (G): 0.517 ----- -1.037 0.058 ----- -0.115 RESID 63 (D): -3.010 0.035 0.321 -2.468 0.084 0.040 RESID 64 (Y): 1.178 -0.195 0.556 -0.507 -0.717 -0.469 RESID 65 (N): 2.430 -0.039 0.375 -0.141 0.028 0.096 RESID 66 (K): 0.940 0.001 0.165 -0.407 0.476 -0.150 RESID 67 (C): -2.957 -0.078 0.156 0.091 -1.454 -0.124 RESID 68 (R): -1.015 0.286 -0.668 0.652 0.668 0.392 RESID 69 (E): -1.385 -0.069 1.181 0.172 0.584 0.300 RESID 70 (L): -0.648 0.084 0.061 -0.082 0.209 -0.198 RESID 71 (C): -0.338 0.078 -0.236 0.811 1.640 0.241 RESID 72 (E): -0.970 0.146 1.212 1.015 0.465 0.561 RESID 73 (K): 1.462 0.178 -0.376 -0.580 -0.645 0.230 RESID 74 (A): -0.750 -0.160 0.126 0.212 0.189 0.691 RESID 75 (I): -0.475 -0.329 -1.243 2.730 2.298 0.203 RESID 76 (E): -1.069 0.017 0.767 0.652 0.199 -0.250 RESID 77 (V): 1.580 0.029 1.023 -0.130 0.702 0.601 RESID 78 (G): 3.067 ----- 0.887 0.937 ----- 0.779 RESID 79 (R): 0.720 0.133 3.613 0.814 -0.601 0.840 RESID 80 (E): 2.476 -0.065 -0.267 1.560 -0.182 0.330 RESID 81 (N): -3.366 0.097 -1.852 1.249 1.157 -0.365 RESID 82 (R): 2.781 0.102 0.511 0.086 -0.381 -0.016 RESID 83 (E): -0.810 -0.050 -0.731 -0.364 0.295 0.651 RESID 84 (D): -0.019 -0.003 0.876 -0.010 1.636 0.138 RESID 85 (Y): 2.536 0.032 0.436 0.334 -0.630 -0.582 RESID 86 (R): 1.556 -0.291 1.573 -0.278 0.180 0.947 RESID 87 (Q): -1.835 0.089 1.085 -0.659 0.484 -0.153 RESID 88 (I): 1.268 -0.218 0.041 -0.350 -0.789 -0.231 RESID 89 (A): -2.158 0.033 2.489 0.778 1.802 0.250 RESID 90 (K): 2.129 0.098 -0.089 0.865 0.977 -0.159 RESID 91 (A): 1.800 0.068 0.280 0.751 -0.335 -0.340 RESID 92 (Y): -3.495 0.400 0.642 0.575 0.773 -0.216 RESID 93 (A): -0.785 -0.054 -1.159 0.585 -0.320 -0.396 RESID 94 (R): 0.861 0.106 0.387 -0.033 -2.171 0.465 RESID 95 (I): 0.654 -0.237 2.267 1.812 0.330 -0.423 RESID 96 (G): 2.261 ----- -1.238 2.087 ----- 0.113 RESID 97 (N): -0.305 -0.166 0.082 -0.206 -0.973 1.204 RESID 98 (S): 2.205 -0.469 -2.604 0.315 -0.612 0.205 RESID 99 (Y): 0.089 -0.018 0.883 1.937 -0.727 -0.383 RESID 100 (F): 5.378 -0.390 3.739 1.204 0.741 0.825 RESID 101 (K): 1.676 0.045 0.679 1.052 -0.823 0.984 RESID 102 (E): -2.580 0.157 -1.825 0.499 2.006 -0.559 RESID 103 (E): -4.195 -0.764 -0.152 -0.392 -2.461 -0.420 RESID 104 (K): 2.009 -0.028 1.118 -0.723 -0.874 -0.221 RESID 105 (Y): -1.109 -0.255 -0.685 0.841 0.577 -0.741 RESID 106 (K): 0.126 -0.002 0.450 0.858 0.020 0.307 RESID 107 (D): 0.594 -0.169 -0.227 0.030 -0.202 -0.149 RESID 108 (A): -3.397 0.052 -1.093 0.595 -1.026 0.146 RESID 109 (I): -0.701 -0.050 -0.345 0.057 1.651 -0.009 RESID 110 (H): -1.679 0.157 1.514 -0.394 0.143 0.107 RESID 111 (F): -1.555 -0.180 0.864 2.203 -0.037 -0.205 RESID 112 (Y): 3.046 0.431 0.702 -1.433 -1.625 1.074 RESID 113 (N): 1.926 0.150 1.395 0.571 -0.925 0.613 RESID 114 (K): 2.995 -0.043 0.637 0.538 -0.919 -0.040 RESID 115 (S): -3.437 -0.185 0.746 1.156 0.726 0.294 RESID 116 (L): -3.123 -0.113 -0.460 0.765 1.362 1.264 RESID 117 (A): -1.819 -0.118 0.123 -0.274 -0.477 0.244 RESID 118 (E): -1.325 -0.023 -0.240 -0.033 -0.767 -0.373 RESID 119 (H): -2.512 -0.037 -0.898 0.759 2.287 0.025 RESID 120 (R): 3.935 -0.031 0.299 0.783 -0.976 0.246 RESID 121 (T): -3.197 0.157 0.368 -1.111 -0.006 -0.923 RESID 122 (P): ----- 0.090 ----- -0.229 -0.028 ----- RESID 123 (D): -2.038 -0.075 -0.078 -0.454 -0.029 -0.008 RESID 124 (V): 0.034 -0.093 -0.572 0.464 -0.510 -0.178 RESID 125 (L): 1.894 -0.005 0.351 0.636 0.180 -0.457 RESID 126 (K): -2.029 0.010 0.677 0.352 0.081 -0.052 RESID 127 (K): 0.794 0.042 -0.672 0.104 0.295 -0.607 RESID 128 (C): 0.008 -0.077 0.414 1.347 -0.415 0.265 RESID 129 (Q): -0.741 0.116 1.227 0.344 -0.492 0.626 RESID 130 (Q): 0.111 0.058 0.526 0.396 -0.033 0.349 RESID 131 (A): -0.460 -0.358 -1.106 -0.105 -0.387 0.318 RESID 132 (E): -1.204 -0.151 0.422 0.805 0.894 0.543 RESID 133 (K): 0.866 -0.110 -0.290 0.681 0.174 -0.018 RESID 134 (I): -0.713 -0.346 1.191 1.049 0.218 0.065 RESID 135 (L): -1.601 0.206 1.286 -0.435 0.675 0.051 RESID 136 (K): -0.991 0.190 -0.219 -1.085 0.278 0.042 RESID 137 (E): -0.194 0.110 -0.434 -0.581 0.391 0.004 RESID 138 (Q): 0.313 0.171 -0.480 -1.165 0.126 0.145 DATA CS_STAT_INFO N RMS: 1.901 ppm Count: 127 Average Difference: 0.149 +/- 1.903 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 133 Average Difference: 0.017 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 128 Average Difference: -0.243 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 129 Average Difference: -0.241 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 125 Average Difference: 0.084 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 127 Average Difference: -0.103 +/- 0.482 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 119.780 -2.077 RESID 10 (N): HA 4.524 4.524 4.509 0.015 RESID 10 (N): C 177.151 177.151 177.065 0.086 RESID 10 (N): CA 56.552 56.552 55.380 1.172 RESID 10 (N): CB 36.901 36.901 38.593 -1.692 RESID 10 (N): H 8.639 8.639 8.830 -0.191 RESID 11 (K): N 119.205 119.205 120.088 -0.883 RESID 11 (K): HA 4.059 4.059 4.023 0.036 RESID 11 (K): C 178.916 178.916 178.608 0.308 RESID 11 (K): CA 60.061 60.061 59.558 0.503 RESID 11 (K): CB 32.691 32.691 32.082 0.609 RESID 11 (K): H 7.559 7.559 8.612 -1.053 RESID 12 (K): N 119.881 119.881 118.855 1.026 RESID 12 (K): HA 4.055 4.055 4.025 0.030 RESID 12 (K): C 179.607 179.607 179.020 0.587 RESID 12 (K): CA 59.430 59.430 59.649 -0.219 RESID 12 (K): CB 32.412 32.412 32.276 0.135 RESID 12 (K): H 7.907 7.907 7.668 0.239 RESID 13 (Q): N 119.409 119.409 119.126 0.283 RESID 13 (Q): HA 4.104 4.104 3.997 0.107 RESID 13 (Q): C 178.532 178.532 178.011 0.521 RESID 13 (Q): CA 58.458 58.458 58.688 -0.230 RESID 13 (Q): CB 28.259 28.259 28.710 -0.451 RESID 13 (Q): H 8.338 8.338 7.532 0.806 RESID 14 (A): N 123.211 123.211 123.297 -0.086 RESID 14 (A): HA 3.772 3.772 3.855 -0.083 RESID 14 (A): C 178.458 178.458 178.836 -0.378 RESID 14 (A): CA 55.800 55.800 55.260 0.540 RESID 14 (A): CB 18.915 18.915 18.180 0.735 RESID 14 (A): H 8.327 8.327 8.642 -0.315 RESID 15 (L): N 117.307 117.307 119.916 -2.609 RESID 15 (L): HA 4.165 4.165 4.189 -0.024 RESID 15 (L): C 179.730 179.730 178.524 1.206 RESID 15 (L): CA 57.941 57.941 57.881 0.060 RESID 15 (L): CB 42.085 42.085 41.158 0.927 RESID 15 (L): H 7.655 7.655 7.657 -0.002 RESID 16 (K): N 119.952 119.952 119.617 0.335 RESID 16 (K): HA 4.111 4.111 3.935 0.176 RESID 16 (K): C 179.415 179.415 178.875 0.540 RESID 16 (K): CA 58.944 58.944 59.316 -0.372 RESID 16 (K): CB 31.595 31.595 31.938 -0.343 RESID 16 (K): H 7.367 7.367 7.444 -0.077 RESID 17 (E): N 119.005 119.005 119.440 -0.435 RESID 17 (E): HA 3.975 3.975 4.027 -0.052 RESID 17 (E): C 179.079 179.079 178.923 0.156 RESID 17 (E): CA 59.337 59.337 58.641 0.696 RESID 17 (E): CB 28.601 28.601 28.913 -0.312 RESID 17 (E): H 7.980 7.980 8.144 -0.164 RESID 18 (K): N 120.489 120.489 120.838 -0.349 RESID 18 (K): HA 3.783 3.783 3.893 -0.110 RESID 18 (K): C 178.069 178.069 178.561 -0.492 RESID 18 (K): CA 60.251 60.251 59.901 0.350 RESID 18 (K): CB 31.055 31.055 32.457 -1.402 RESID 18 (K): H 8.613 8.613 8.230 0.383 RESID 19 (E): N 119.479 119.479 119.569 -0.090 RESID 19 (E): HA 4.087 4.087 4.061 0.026 RESID 19 (E): C 179.398 179.398 178.944 0.454 RESID 19 (E): CA 59.448 59.448 58.809 0.639 RESID 19 (E): CB 29.267 29.267 29.132 0.135 RESID 19 (E): H 7.922 7.922 7.975 -0.053 RESID 20 (L): N 120.554 120.554 120.135 0.419 RESID 20 (L): HA 3.904 3.904 3.870 0.034 RESID 20 (L): C 181.275 181.275 178.970 2.305 RESID 20 (L): CA 57.742 57.742 57.534 0.208 RESID 20 (L): CB 40.112 40.112 40.571 -0.459 RESID 20 (L): H 7.863 7.863 8.483 -0.620 RESID 21 (G): N 109.231 109.231 107.293 1.938 RESID 21 (G): C 174.385 174.385 175.670 -1.285 RESID 21 (G): CA 48.076 48.076 46.931 1.145 RESID 21 (G): H 8.665 8.665 8.401 0.264 RESID 22 (N): N 122.002 122.002 120.475 1.527 RESID 22 (N): HA 4.626 4.626 4.537 0.089 RESID 22 (N): C 177.991 177.991 177.431 0.560 RESID 22 (N): CA 55.520 55.520 55.529 -0.009 RESID 22 (N): CB 37.460 37.460 38.557 -1.097 RESID 22 (N): H 9.024 9.024 8.099 0.925 RESID 23 (D): N 121.793 121.793 120.146 1.647 RESID 23 (D): HA 4.415 4.415 4.369 0.046 RESID 23 (D): C 178.140 178.140 178.223 -0.083 RESID 23 (D): CA 57.755 57.755 57.367 0.388 RESID 23 (D): CB 40.997 40.997 40.745 0.252 RESID 23 (D): H 8.195 8.195 8.400 -0.205 RESID 24 (A): N 121.170 121.170 121.329 -0.159 RESID 24 (A): HA 4.195 4.195 4.010 0.185 RESID 24 (A): C 179.327 179.327 178.971 0.356 RESID 24 (A): CA 55.091 55.091 54.651 0.440 RESID 24 (A): CB 17.389 17.389 18.457 -1.068 RESID 24 (A): H 7.467 7.467 7.626 -0.159 RESID 25 (Y): N 121.325 121.325 120.239 1.086 RESID 25 (Y): HA 3.831 3.831 4.238 -0.407 RESID 25 (Y): C 179.867 179.867 178.458 1.409 RESID 25 (Y): CA 61.572 61.572 62.240 -0.668 RESID 25 (Y): CB 39.214 39.214 38.793 0.421 RESID 25 (Y): H 9.096 9.096 8.510 0.586 RESID 26 (K): N 120.929 120.929 119.487 1.442 RESID 26 (K): HA 3.994 3.994 4.210 -0.216 RESID 26 (K): C 177.839 177.839 177.718 0.121 RESID 26 (K): CA 59.247 59.247 58.541 0.706 RESID 26 (K): CB 32.440 32.440 32.083 0.357 RESID 26 (K): H 8.366 8.366 8.457 -0.091 RESID 27 (K): N 117.106 117.106 116.541 0.565 RESID 27 (K): HA 4.232 4.232 4.273 -0.041 RESID 27 (K): C 175.324 175.324 175.771 -0.447 RESID 27 (K): CA 56.265 56.265 55.910 0.355 RESID 27 (K): CB 32.526 32.526 32.615 -0.089 RESID 27 (K): H 7.177 7.177 7.385 -0.208 RESID 28 (K): N 113.543 113.543 115.345 -1.802 RESID 28 (K): HA 2.681 2.681 2.896 -0.215 RESID 28 (K): C 174.474 174.474 174.906 -0.432 RESID 28 (K): CA 56.903 56.903 56.462 0.441 RESID 28 (K): CB 28.111 28.111 29.569 -1.458 RESID 28 (K): H 7.723 7.723 7.443 0.280 RESID 29 (D): N 119.251 119.251 120.420 -1.169 RESID 29 (D): HA 4.797 4.797 4.576 0.221 RESID 29 (D): C 177.042 177.042 176.429 0.613 RESID 29 (D): CA 51.142 51.142 52.208 -1.066 RESID 29 (D): CB 38.331 38.331 39.488 -1.157 RESID 29 (D): H 7.992 7.992 8.032 -0.040 RESID 30 (F): N 120.112 120.112 121.386 -1.274 RESID 30 (F): HA 4.255 4.255 4.098 0.157 RESID 30 (F): C 177.308 177.308 177.511 -0.203 RESID 30 (F): CA 60.132 60.132 61.921 -1.789 RESID 30 (F): CB 37.682 37.682 38.437 -0.755 RESID 30 (F): H 7.265 7.265 7.418 -0.153 RESID 31 (D): N 119.332 119.332 117.535 1.797 RESID 31 (D): HA 4.466 4.466 4.460 0.007 RESID 31 (D): C 179.221 179.221 178.586 0.635 RESID 31 (D): CA 57.756 57.756 57.785 -0.029 RESID 31 (D): CB 39.998 39.998 40.560 -0.562 RESID 31 (D): H 8.665 8.665 8.782 -0.117 RESID 32 (T): N 118.678 118.678 116.779 1.899 RESID 32 (T): HA 3.793 3.793 3.999 -0.206 RESID 32 (T): C 175.714 175.714 176.192 -0.478 RESID 32 (T): CA 65.831 65.831 66.208 -0.377 RESID 32 (T): CB 67.220 67.220 68.670 -1.450 RESID 32 (T): H 7.344 7.344 7.597 -0.253 RESID 33 (A): N 123.065 123.065 126.117 -3.052 RESID 33 (A): HA 3.894 3.894 4.159 -0.265 RESID 33 (A): C 178.029 178.029 179.574 -1.545 RESID 33 (A): CA 56.260 56.260 55.349 0.911 RESID 33 (A): CB 18.047 18.047 18.303 -0.256 RESID 33 (A): H 8.030 8.030 8.502 -0.472 RESID 34 (L): N 114.841 114.841 118.586 -3.745 RESID 34 (L): HA 3.999 3.999 4.171 -0.172 RESID 34 (L): C 178.161 178.161 179.252 -1.091 RESID 34 (L): CA 58.525 58.525 58.115 0.410 RESID 34 (L): CB 42.114 42.114 41.675 0.439 RESID 34 (L): H 8.137 8.137 8.881 -0.744 RESID 35 (K): N 118.138 118.138 119.440 -1.302 RESID 35 (K): HA 4.054 4.054 3.982 0.072 RESID 35 (K): C 180.071 180.071 178.743 1.328 RESID 35 (K): CA 59.562 59.562 58.932 0.630 RESID 35 (K): CB 31.857 31.857 31.916 -0.059 RESID 35 (K): H 7.282 7.282 7.917 -0.635 RESID 36 (H): N 118.114 118.114 119.751 -1.637 RESID 36 (H): HA 4.476 4.476 4.423 0.053 RESID 36 (H): C 177.998 177.998 178.046 -0.048 RESID 36 (H): CA 59.763 59.763 59.654 0.109 RESID 36 (H): CB 28.203 28.203 29.868 -1.665 RESID 36 (H): H 7.441 7.441 7.903 -0.462 RESID 37 (Y): N 118.564 118.564 120.141 -1.577 RESID 37 (Y): HA 4.526 4.526 4.162 0.364 RESID 37 (Y): C 178.102 178.102 178.007 0.095 RESID 37 (Y): CA 58.850 58.850 61.246 -2.396 RESID 37 (Y): CB 37.550 37.550 37.563 -0.013 RESID 37 (Y): H 8.687 8.687 8.865 -0.178 RESID 38 (D): N 119.837 119.837 118.925 0.912 RESID 38 (D): HA 4.466 4.466 4.324 0.142 RESID 38 (D): C 178.674 178.674 178.359 0.315 RESID 38 (D): CA 57.648 57.648 57.518 0.130 RESID 38 (D): CB 40.916 40.916 40.898 0.018 RESID 38 (D): H 8.889 8.889 8.404 0.485 RESID 39 (K): N 120.361 120.361 119.852 0.509 RESID 39 (K): HA 4.135 4.135 3.982 0.153 RESID 39 (K): C 178.441 178.441 178.691 -0.250 RESID 39 (K): CA 58.144 58.144 58.850 -0.706 RESID 39 (K): CB 31.169 31.169 32.077 -0.908 RESID 39 (K): H 7.491 7.491 7.955 -0.464 RESID 40 (A): N 121.644 121.644 120.723 0.921 RESID 40 (A): HA 3.651 3.651 3.819 -0.168 RESID 40 (A): C 177.643 177.643 179.031 -1.388 RESID 40 (A): CA 55.836 55.836 55.255 0.581 RESID 40 (A): CB 16.420 16.420 17.820 -1.400 RESID 40 (A): H 8.268 8.268 8.464 -0.196 RESID 41 (K): N 116.080 116.080 118.675 -2.595 RESID 41 (K): HA 4.185 4.185 4.538 -0.353 RESID 41 (K): C 177.820 177.820 178.535 -0.715 RESID 41 (K): CA 58.598 58.598 58.819 -0.221 RESID 41 (K): CB 32.158 32.158 32.637 -0.479 RESID 41 (K): H 7.843 7.843 7.851 -0.008 RESID 42 (E): N 117.455 117.455 119.283 -1.828 RESID 42 (E): HA 3.964 3.964 4.152 -0.188 RESID 42 (E): C 179.200 179.200 178.631 0.569 RESID 42 (E): CA 58.659 58.659 58.588 0.071 RESID 42 (E): CB 30.102 30.102 29.381 0.721 RESID 42 (E): H 7.648 7.648 7.823 -0.175 RESID 43 (L): N 118.635 118.635 118.912 -0.277 RESID 43 (L): HA 4.155 4.155 4.156 -0.001 RESID 43 (L): C 177.325 177.325 176.795 0.530 RESID 43 (L): CA 56.839 56.839 57.777 -0.938 RESID 43 (L): CB 43.710 43.710 42.720 0.990 RESID 43 (L): H 7.896 7.896 7.984 -0.088 RESID 44 (D): N 115.803 115.803 117.034 -1.231 RESID 44 (D): HA 5.126 5.126 5.108 0.018 RESID 44 (D): C 173.760 173.760 175.048 -1.288 RESID 44 (D): CA 51.218 51.218 51.073 0.145 RESID 44 (D): CB 41.574 41.574 42.302 -0.728 RESID 44 (D): H 8.135 8.135 8.292 -0.157 RESID 45 (P): HA 4.942 4.942 4.664 0.278 RESID 45 (P): C 177.821 177.821 177.155 0.666 RESID 45 (P): CA 64.370 64.370 63.942 0.428 RESID 45 (P): CB 32.727 32.727 32.313 0.414 RESID 46 (T): N 107.971 107.971 108.417 -0.446 RESID 46 (T): HA 4.294 4.294 4.361 -0.067 RESID 46 (T): C 172.614 172.614 173.962 -1.348 RESID 46 (T): CA 61.468 61.468 61.104 0.364 RESID 46 (T): CB 69.093 69.093 69.602 -0.508 RESID 46 (T): H 7.774 7.774 8.287 -0.513 RESID 47 (N): N 119.032 119.032 122.413 -3.381 RESID 47 (N): HA 4.697 4.697 4.738 -0.041 RESID 47 (N): C 176.334 176.334 176.059 0.275 RESID 47 (N): CA 51.636 51.636 51.774 -0.138 RESID 47 (N): CB 39.596 39.596 38.638 0.959 RESID 47 (N): H 6.934 6.934 7.523 -0.589 RESID 48 (M): N 126.118 126.118 124.220 1.898 RESID 48 (M): HA 3.894 3.894 4.118 -0.224 RESID 48 (M): C 176.775 176.775 176.998 -0.223 RESID 48 (M): CA 58.860 58.860 59.855 -0.995 RESID 48 (M): CB 33.061 33.061 32.192 0.869 RESID 48 (M): H 9.810 9.810 7.788 2.022 RESID 49 (T): N 115.234 115.234 116.596 -1.362 RESID 49 (T): HA 4.011 4.011 3.961 0.050 RESID 49 (T): C 176.164 176.164 176.455 -0.291 RESID 49 (T): CA 64.980 64.980 65.674 -0.694 RESID 49 (T): CB 68.242 68.242 68.370 -0.128 RESID 49 (T): H 8.090 8.090 7.601 0.489 RESID 50 (Y): N 120.071 120.071 119.038 1.033 RESID 50 (Y): HA 4.486 4.486 4.392 0.094 RESID 50 (Y): C 177.042 177.042 177.682 -0.640 RESID 50 (Y): CA 58.458 58.458 59.092 -0.634 RESID 50 (Y): CB 35.984 35.984 37.412 -1.428 RESID 50 (Y): H 6.527 6.527 7.718 -1.191 RESID 51 (I): N 117.326 117.326 120.075 -2.749 RESID 51 (I): HA 4.126 4.126 4.085 0.041 RESID 51 (I): C 179.150 179.150 177.888 1.262 RESID 51 (I): CA 64.224 64.224 64.339 -0.115 RESID 51 (I): CB 38.432 38.432 38.220 0.212 RESID 51 (I): H 7.199 7.199 7.608 -0.409 RESID 52 (T): N 113.374 113.374 114.251 -0.877 RESID 52 (T): HA 3.858 3.858 3.965 -0.107 RESID 52 (T): C 177.878 177.878 176.914 0.964 RESID 52 (T): CA 65.977 65.977 66.129 -0.152 RESID 52 (T): CB 67.512 67.512 68.046 -0.534 RESID 52 (T): H 8.208 8.208 8.435 -0.227 RESID 53 (N): N 121.924 121.924 120.434 1.490 RESID 53 (N): HA 4.165 4.165 4.314 -0.149 RESID 53 (N): C 177.323 177.323 176.985 0.338 RESID 53 (N): CA 56.151 56.151 55.202 0.949 RESID 53 (N): CB 35.884 35.884 37.399 -1.515 RESID 53 (N): H 8.241 8.241 7.657 0.584 RESID 54 (Q): N 117.889 117.889 120.249 -2.360 RESID 54 (Q): HA 3.934 3.934 3.863 0.071 RESID 54 (Q): C 178.282 178.282 178.068 0.214 RESID 54 (Q): CA 59.963 59.963 59.006 0.957 RESID 54 (Q): CB 29.591 29.591 28.666 0.924 RESID 54 (Q): H 7.182 7.182 7.418 -0.236 RESID 55 (A): N 120.928 120.928 121.866 -0.938 RESID 55 (A): HA 4.114 4.114 4.194 -0.080 RESID 55 (A): C 179.380 179.380 179.370 0.010 RESID 55 (A): CA 55.950 55.950 55.017 0.933 RESID 55 (A): CB 19.430 19.430 18.278 1.152 RESID 55 (A): H 8.342 8.342 8.285 0.057 RESID 56 (A): N 120.262 120.262 120.404 -0.142 RESID 56 (A): HA 3.994 3.994 4.093 -0.099 RESID 56 (A): C 179.699 179.699 179.583 0.116 RESID 56 (A): CA 55.448 55.448 54.848 0.600 RESID 56 (A): CB 17.911 17.911 18.094 -0.183 RESID 56 (A): H 8.054 8.054 7.826 0.228 RESID 57 (V): N 117.872 117.872 119.037 -1.165 RESID 57 (V): HA 3.372 3.372 3.745 -0.373 RESID 57 (V): C 177.644 177.644 178.034 -0.390 RESID 57 (V): CA 67.187 67.187 67.066 0.121 RESID 57 (V): CB 30.667 30.667 31.658 -0.991 RESID 57 (V): H 7.432 7.432 7.372 0.060 RESID 58 (Y): N 116.392 116.392 118.948 -2.556 RESID 58 (Y): HA 3.954 3.954 4.095 -0.141 RESID 58 (Y): C 177.325 177.325 178.094 -0.769 RESID 58 (Y): CA 64.370 64.370 61.811 2.559 RESID 58 (Y): CB 37.190 37.190 37.718 -0.528 RESID 58 (Y): H 7.658 7.658 7.733 -0.075 RESID 59 (F): N 120.039 120.039 119.418 0.621 RESID 59 (F): HA 3.813 3.813 3.819 -0.006 RESID 59 (F): C 178.548 178.548 176.841 1.707 RESID 59 (F): CA 62.070 62.070 61.721 0.348 RESID 59 (F): CB 38.693 38.693 39.261 -0.568 RESID 59 (F): H 8.591 8.591 8.400 0.191 RESID 60 (E): N 121.020 121.020 117.681 3.339 RESID 60 (E): HA 4.034 4.034 3.940 0.094 RESID 60 (E): C 178.836 178.836 178.153 0.683 RESID 60 (E): CA 58.890 58.890 57.907 0.983 RESID 60 (E): CB 28.860 28.860 28.544 0.316 RESID 60 (E): H 8.085 8.085 7.625 0.460 RESID 61 (K): N 115.767 115.767 116.616 -0.849 RESID 61 (K): HA 4.074 4.074 4.079 -0.005 RESID 61 (K): C 176.582 176.582 177.421 -0.839 RESID 61 (K): CA 57.154 57.154 56.740 0.414 RESID 61 (K): CB 32.774 32.774 32.766 0.008 RESID 61 (K): H 7.675 7.675 7.919 -0.244 RESID 62 (G): N 107.292 107.292 106.816 0.476 RESID 62 (G): C 172.915 172.915 173.907 -0.992 RESID 62 (G): CA 44.512 44.512 44.517 -0.005 RESID 62 (G): H 7.488 7.488 7.458 0.030 RESID 63 (D): N 120.929 120.929 122.861 -1.932 RESID 63 (D): HA 4.696 4.696 4.775 -0.079 RESID 63 (D): C 175.962 175.962 175.812 0.150 RESID 63 (D): CA 50.920 50.920 52.730 -1.810 RESID 63 (D): CB 39.482 39.482 39.696 -0.214 RESID 63 (D): H 7.865 7.865 8.221 -0.356 RESID 64 (Y): N 122.072 122.072 121.551 0.521 RESID 64 (Y): HA 3.974 3.974 4.149 -0.175 RESID 64 (Y): C 177.839 177.839 177.094 0.745 RESID 64 (Y): CA 60.908 60.908 61.485 -0.577 RESID 64 (Y): CB 36.905 36.905 37.781 -0.876 RESID 64 (Y): H 7.103 7.103 7.258 -0.155 RESID 65 (N): N 118.456 118.456 116.251 2.205 RESID 65 (N): HA 4.315 4.315 4.221 0.094 RESID 65 (N): C 177.432 177.432 177.114 0.318 RESID 65 (N): CA 56.990 56.990 56.399 0.591 RESID 65 (N): CB 38.213 38.213 38.321 -0.108 RESID 65 (N): H 8.742 8.742 8.711 0.031 RESID 66 (K): N 121.459 121.459 119.678 1.781 RESID 66 (K): HA 3.884 3.884 3.873 0.011 RESID 66 (K): C 178.193 178.193 177.754 0.439 RESID 66 (K): CA 57.756 57.756 58.050 -0.294 RESID 66 (K): CB 31.757 31.757 31.397 0.360 RESID 66 (K): H 7.619 7.619 7.689 -0.070 RESID 67 (C): N 116.063 116.063 118.778 -2.715 RESID 67 (C): HA 4.034 4.034 4.248 -0.214 RESID 67 (C): C 176.346 176.346 176.790 -0.444 RESID 67 (C): CA 62.672 62.672 62.923 -0.251 RESID 67 (C): CB 26.239 26.239 27.499 -1.260 RESID 67 (C): H 7.860 7.860 7.825 0.035 RESID 68 (R): N 118.942 118.942 119.937 -0.995 RESID 68 (R): HA 4.183 4.183 3.954 0.229 RESID 68 (R): C 177.441 177.441 177.944 -0.503 RESID 68 (R): CA 59.337 59.337 58.406 0.931 RESID 68 (R): CB 29.733 29.733 28.301 1.432 RESID 68 (R): H 8.257 8.257 8.080 0.177 RESID 69 (E): N 119.700 119.700 121.074 -1.374 RESID 69 (E): HA 3.994 3.994 3.987 0.007 RESID 69 (E): C 180.035 180.035 178.622 1.413 RESID 69 (E): CA 59.261 59.261 59.120 0.141 RESID 69 (E): CB 29.764 29.764 29.091 0.673 RESID 69 (E): H 7.974 7.974 7.583 0.391 RESID 70 (L): N 119.268 119.268 119.066 0.202 RESID 70 (L): HA 4.104 4.104 4.061 0.043 RESID 70 (L): C 179.038 179.038 178.997 0.041 RESID 70 (L): CA 57.555 57.555 57.430 0.125 RESID 70 (L): CB 42.105 42.105 41.911 0.194 RESID 70 (L): H 8.078 8.078 8.104 -0.026 RESID 71 (C): N 118.150 118.150 119.034 -0.884 RESID 71 (C): HA 3.904 3.904 3.907 -0.003 RESID 71 (C): C 176.670 176.670 176.528 0.142 RESID 71 (C): CA 65.758 65.758 64.981 0.777 RESID 71 (C): CB 28.359 28.359 26.926 1.433 RESID 71 (C): H 8.525 8.525 8.338 0.187 RESID 72 (E): N 118.476 118.476 119.753 -1.277 RESID 72 (E): HA 3.934 3.934 3.939 -0.005 RESID 72 (E): C 179.660 179.660 178.677 0.983 RESID 72 (E): CA 60.351 60.351 59.287 1.064 RESID 72 (E): CB 29.563 29.563 29.236 0.327 RESID 72 (E): H 8.300 8.300 7.679 0.621 RESID 73 (K): N 120.889 120.889 120.602 0.287 RESID 73 (K): HA 4.205 4.205 4.052 0.153 RESID 73 (K): C 178.193 178.193 178.630 -0.437 RESID 73 (K): CA 58.232 58.232 59.037 -0.805 RESID 73 (K): CB 31.369 31.369 32.047 -0.679 RESID 73 (K): H 7.705 7.705 7.509 0.196 RESID 74 (A): N 121.229 121.229 122.257 -1.028 RESID 74 (A): HA 3.914 3.914 3.972 -0.058 RESID 74 (A): C 179.242 179.242 179.511 -0.269 RESID 74 (A): CA 55.135 55.135 55.242 -0.107 RESID 74 (A): CB 18.527 18.527 18.406 0.121 RESID 74 (A): H 8.790 8.790 8.338 0.452 RESID 75 (I): N 118.494 118.494 119.554 -1.060 RESID 75 (I): HA 3.312 3.312 3.568 -0.256 RESID 75 (I): C 176.836 176.836 177.968 -1.132 RESID 75 (I): CA 66.184 66.184 65.514 0.670 RESID 75 (I): CB 38.392 38.392 37.577 0.815 RESID 75 (I): H 8.043 8.043 8.566 -0.523 RESID 76 (E): N 119.775 119.775 120.993 -1.218 RESID 76 (E): HA 4.044 4.044 3.900 0.144 RESID 76 (E): C 179.716 179.716 179.160 0.556 RESID 76 (E): CA 59.986 59.986 59.869 0.117 RESID 76 (E): CB 29.664 29.664 29.666 -0.002 RESID 76 (E): H 7.515 7.515 8.221 -0.706 RESID 77 (V): N 120.392 120.392 119.170 1.222 RESID 77 (V): HA 3.743 3.743 3.633 0.110 RESID 77 (V): C 179.291 179.291 178.200 1.091 RESID 77 (V): CA 66.413 66.413 66.032 0.381 RESID 77 (V): CB 32.432 32.432 31.695 0.737 RESID 77 (V): H 8.211 8.211 8.290 -0.079 RESID 78 (G): N 109.996 109.996 106.936 3.060 RESID 78 (G): C 176.722 176.722 175.857 0.865 RESID 78 (G): CA 48.073 48.073 47.024 1.049 RESID 78 (G): H 9.230 9.230 8.622 0.608 RESID 79 (R): N 121.556 121.556 120.922 0.634 RESID 79 (R): HA 4.185 4.185 4.060 0.125 RESID 79 (R): C 180.549 180.549 177.195 3.354 RESID 79 (R): CA 59.337 59.337 58.550 0.787 RESID 79 (R): CB 29.764 29.764 29.700 0.064 RESID 79 (R): H 8.932 8.932 8.691 0.241 RESID 80 (E): N 119.918 119.918 119.246 0.672 RESID 80 (E): HA 4.155 4.155 4.113 0.042 RESID 80 (E): C 177.361 177.361 177.503 -0.142 RESID 80 (E): CA 59.103 59.103 58.556 0.547 RESID 80 (E): CB 29.867 29.867 29.579 0.288 RESID 80 (E): H 7.995 7.995 7.832 0.163 RESID 81 (N): N 114.100 114.100 115.590 -1.490 RESID 81 (N): HA 4.827 4.827 4.635 0.192 RESID 81 (N): C 173.323 173.323 175.275 -1.952 RESID 81 (N): CA 53.843 53.843 53.293 0.550 RESID 81 (N): CB 39.797 39.797 39.264 0.533 RESID 81 (N): H 7.745 7.745 7.973 -0.228 RESID 82 (R): N 116.935 116.935 115.457 1.478 RESID 82 (R): HA 4.040 4.040 3.980 0.060 RESID 82 (R): C 175.855 175.855 175.206 0.649 RESID 82 (R): CA 57.010 57.010 56.556 0.454 RESID 82 (R): CB 26.741 26.741 26.850 -0.109 RESID 82 (R): H 7.844 7.844 7.814 0.030 RESID 83 (E): N 118.693 118.693 119.693 -1.000 RESID 83 (E): HA 4.152 4.152 4.265 -0.113 RESID 83 (E): C 175.359 175.359 175.906 -0.547 RESID 83 (E): CA 56.058 56.058 55.747 0.311 RESID 83 (E): CB 30.757 30.757 30.593 0.164 RESID 83 (E): H 8.500 8.500 8.127 0.373 RESID 84 (D): N 122.634 122.634 121.224 1.410 RESID 84 (D): HA 4.413 4.413 4.397 0.016 RESID 84 (D): C 178.282 178.282 177.392 0.890 RESID 84 (D): CA 55.170 55.170 55.330 -0.160 RESID 84 (D): CB 42.922 42.922 41.172 1.750 RESID 84 (D): H 8.688 8.688 8.546 0.142 RESID 85 (Y): N 126.492 126.492 124.460 2.032 RESID 85 (Y): HA 4.319 4.319 4.349 -0.030 RESID 85 (Y): C 177.239 177.239 176.789 0.450 RESID 85 (Y): CA 60.059 60.059 59.576 0.483 RESID 85 (Y): CB 37.482 37.482 38.084 -0.602 RESID 85 (Y): H 8.028 8.028 8.505 -0.477 RESID 86 (R): N 121.266 121.266 119.508 1.758 RESID 86 (R): HA 3.659 3.659 4.184 -0.525 RESID 86 (R): C 180.383 180.383 179.122 1.261 RESID 86 (R): CA 59.255 59.255 58.700 0.555 RESID 86 (R): CB 29.453 29.453 29.472 -0.019 RESID 86 (R): H 8.143 8.143 7.199 0.944 RESID 87 (Q): N 117.112 117.112 120.520 -3.408 RESID 87 (Q): HA 4.200 4.200 4.119 0.081 RESID 87 (Q): C 179.575 179.575 177.781 1.794 RESID 87 (Q): CA 57.661 57.661 58.270 -0.609 RESID 87 (Q): CB 28.787 28.787 27.928 0.859 RESID 87 (Q): H 7.778 7.778 8.256 -0.478 RESID 88 (I): N 121.842 121.842 120.677 1.165 RESID 88 (I): HA 3.446 3.446 3.528 -0.082 RESID 88 (I): C 178.069 178.069 177.975 0.094 RESID 88 (I): CA 64.830 64.830 65.355 -0.524 RESID 88 (I): CB 36.994 36.994 37.791 -0.798 RESID 88 (I): H 7.240 7.240 7.893 -0.653 RESID 89 (A): N 120.560 120.560 121.827 -1.267 RESID 89 (A): HA 4.355 4.355 4.381 -0.026 RESID 89 (A): C 182.001 182.001 179.838 2.163 RESID 89 (A): CA 56.408 56.408 55.916 0.492 RESID 89 (A): CB 20.312 20.312 18.348 1.964 RESID 89 (A): H 8.583 8.583 8.549 0.034 RESID 90 (K): N 120.302 120.302 118.435 1.867 RESID 90 (K): HA 4.165 4.165 4.120 0.045 RESID 90 (K): C 178.884 178.884 178.723 0.161 RESID 90 (K): CA 59.523 59.523 58.148 1.375 RESID 90 (K): CB 32.805 32.805 31.648 1.157 RESID 90 (K): H 7.604 7.604 7.490 0.114 RESID 91 (A): N 124.336 124.336 123.276 1.060 RESID 91 (A): HA 4.183 4.183 4.083 0.100 RESID 91 (A): C 179.770 179.770 179.506 0.264 RESID 91 (A): CA 55.520 55.520 54.849 0.671 RESID 91 (A): CB 17.816 17.816 18.026 -0.210 RESID 91 (A): H 7.595 7.595 8.265 -0.670 RESID 92 (Y): N 115.829 115.829 119.305 -3.476 RESID 92 (Y): HA 4.571 4.571 4.207 0.364 RESID 92 (Y): C 178.689 178.689 178.076 0.613 RESID 92 (Y): CA 61.813 61.813 61.266 0.547 RESID 92 (Y): CB 38.578 38.578 37.853 0.725 RESID 92 (Y): H 7.915 7.915 8.457 -0.542 RESID 93 (A): N 120.944 120.944 121.132 -0.188 RESID 93 (A): HA 4.185 4.185 4.289 -0.104 RESID 93 (A): C 178.416 178.416 179.447 -1.031 RESID 93 (A): CA 55.950 55.950 55.287 0.663 RESID 93 (A): CB 18.002 18.002 18.268 -0.266 RESID 93 (A): H 8.221 8.221 8.649 -0.428 RESID 94 (R): N 119.009 119.009 119.012 -0.003 RESID 94 (R): HA 4.047 4.047 4.024 0.023 RESID 94 (R): C 179.238 179.238 178.402 0.836 RESID 94 (R): CA 59.223 59.223 59.156 0.067 RESID 94 (R): CB 27.950 27.950 30.319 -2.369 RESID 94 (R): H 7.999 7.999 7.832 0.167 RESID 95 (I): N 120.696 120.696 120.292 0.404 RESID 95 (I): HA 3.370 3.370 3.632 -0.262 RESID 95 (I): C 180.301 180.301 177.992 2.309 RESID 95 (I): CA 66.708 66.708 65.215 1.493 RESID 95 (I): CB 37.811 37.811 37.663 0.148 RESID 95 (I): H 7.833 7.833 8.483 -0.650 RESID 96 (G): N 108.871 108.871 106.460 2.411 RESID 96 (G): C 174.651 174.651 175.530 -0.879 RESID 96 (G): CA 48.910 48.910 47.111 1.799 RESID 96 (G): H 8.647 8.647 8.822 -0.175 RESID 97 (N): N 120.231 120.231 119.833 0.398 RESID 97 (N): HA 4.859 4.859 4.819 0.040 RESID 97 (N): C 178.056 178.056 177.987 0.069 RESID 97 (N): CA 55.334 55.334 55.762 -0.428 RESID 97 (N): CB 37.739 37.739 38.931 -1.192 RESID 97 (N): H 9.392 9.392 8.315 1.077 RESID 98 (S): N 119.411 119.411 117.181 2.230 RESID 98 (S): HA 3.983 3.983 4.370 -0.387 RESID 98 (S): C 174.046 174.046 176.548 -2.502 RESID 98 (S): CA 62.700 62.700 62.455 0.245 RESID 98 (S): CB 62.675 62.675 63.037 -0.362 RESID 98 (S): H 8.485 8.485 8.094 0.391 RESID 99 (Y): N 121.027 121.027 121.883 -0.856 RESID 99 (Y): HA 4.385 4.385 4.409 -0.024 RESID 99 (Y): C 178.606 178.606 178.135 0.471 RESID 99 (Y): CA 62.037 62.037 60.646 1.391 RESID 99 (Y): CB 37.277 37.277 37.938 -0.661 RESID 99 (Y): H 7.370 7.370 7.752 -0.382 RESID 100 (F): N 123.698 123.698 119.980 3.718 RESID 100 (F): HA 3.635 3.635 3.941 -0.306 RESID 100 (F): C 179.898 179.898 176.636 3.262 RESID 100 (F): CA 62.062 62.062 61.753 0.309 RESID 100 (F): CB 40.139 40.139 39.378 0.761 RESID 100 (F): H 9.013 9.013 8.751 0.262 RESID 101 (K): N 118.902 118.902 117.894 1.008 RESID 101 (K): HA 4.105 4.105 3.986 0.119 RESID 101 (K): C 177.609 177.609 177.830 -0.221 RESID 101 (K): CA 57.734 57.734 57.531 0.203 RESID 101 (K): CB 31.574 31.574 31.542 0.032 RESID 101 (K): H 8.164 8.164 7.557 0.607 RESID 102 (E): N 115.711 115.711 118.590 -2.879 RESID 102 (E): HA 4.272 4.272 4.100 0.172 RESID 102 (E): C 174.433 174.433 176.055 -1.622 RESID 102 (E): CA 56.337 56.337 56.505 -0.168 RESID 102 (E): CB 31.222 31.222 29.576 1.646 RESID 102 (E): H 6.833 6.833 7.441 -0.608 RESID 103 (E): N 112.620 112.620 113.535 -0.915 RESID 103 (E): HA 2.649 2.649 3.183 -0.534 RESID 103 (E): C 174.956 174.956 174.936 0.020 RESID 103 (E): CA 57.082 57.082 57.304 -0.222 RESID 103 (E): CB 26.081 26.081 27.468 -1.387 RESID 103 (E): H 7.640 7.640 7.752 -0.112 RESID 104 (K): N 121.427 121.427 119.992 1.435 RESID 104 (K): HA 4.468 4.468 4.470 -0.002 RESID 104 (K): C 177.520 177.520 175.924 1.596 RESID 104 (K): CA 53.824 53.824 54.665 -0.841 RESID 104 (K): CB 30.922 30.922 31.370 -0.448 RESID 104 (K): H 7.772 7.772 8.005 -0.233 RESID 105 (Y): N 117.967 117.967 120.048 -2.081 RESID 105 (Y): HA 3.947 3.947 4.201 -0.254 RESID 105 (Y): C 177.255 177.255 177.792 -0.537 RESID 105 (Y): CA 62.596 62.596 61.772 0.825 RESID 105 (Y): CB 38.484 38.484 38.050 0.434 RESID 105 (Y): H 6.795 6.795 7.567 -0.772 RESID 106 (K): N 119.458 119.458 119.651 -0.193 RESID 106 (K): HA 3.975 3.975 3.944 0.031 RESID 106 (K): C 179.224 179.224 178.728 0.496 RESID 106 (K): CA 60.318 60.318 59.686 0.632 RESID 106 (K): CB 31.858 31.858 31.700 0.158 RESID 106 (K): H 8.743 8.743 8.457 0.286 RESID 107 (D): N 119.634 119.634 119.371 0.263 RESID 107 (D): HA 4.195 4.195 4.287 -0.092 RESID 107 (D): C 177.520 177.520 177.922 -0.402 RESID 107 (D): CA 57.196 57.196 57.402 -0.206 RESID 107 (D): CB 39.787 39.787 39.877 -0.090 RESID 107 (D): H 7.483 7.483 7.578 -0.095 RESID 108 (A): N 120.467 120.467 123.686 -3.219 RESID 108 (A): HA 4.053 4.053 4.012 0.041 RESID 108 (A): C 177.963 177.963 179.132 -1.169 RESID 108 (A): CA 56.058 56.058 55.393 0.665 RESID 108 (A): CB 17.795 17.795 18.756 -0.961 RESID 108 (A): H 8.039 8.039 7.982 0.057 RESID 109 (I): N 116.973 116.973 117.930 -0.957 RESID 109 (I): HA 3.882 3.882 3.904 -0.022 RESID 109 (I): C 177.475 177.475 177.717 -0.242 RESID 109 (I): CA 65.947 65.947 66.068 -0.121 RESID 109 (I): CB 39.394 39.394 37.917 1.477 RESID 109 (I): H 8.305 8.305 8.435 -0.130 RESID 110 (H): N 119.014 119.014 120.852 -1.838 RESID 110 (H): HA 4.232 4.232 4.012 0.220 RESID 110 (H): C 178.494 178.494 177.005 1.489 RESID 110 (H): CA 59.968 59.968 60.599 -0.631 RESID 110 (H): CB 29.898 29.898 29.668 0.230 RESID 110 (H): H 7.644 7.644 7.626 0.018 RESID 111 (F): N 116.069 116.069 117.334 -1.265 RESID 111 (F): HA 3.947 3.947 4.183 -0.236 RESID 111 (F): C 178.919 178.919 178.099 0.820 RESID 111 (F): CA 63.889 63.889 61.510 2.379 RESID 111 (F): CB 38.742 38.742 38.672 0.070 RESID 111 (F): H 7.731 7.731 7.969 -0.238 RESID 112 (Y): N 122.350 122.350 120.056 2.294 RESID 112 (Y): HA 4.592 4.592 4.138 0.454 RESID 112 (Y): C 178.759 178.759 178.049 0.710 RESID 112 (Y): CA 58.696 58.696 59.992 -1.296 RESID 112 (Y): CB 36.262 36.262 37.726 -1.464 RESID 112 (Y): H 9.586 9.586 8.614 0.972 RESID 113 (N): N 118.773 118.773 116.917 1.856 RESID 113 (N): HA 4.536 4.536 4.362 0.174 RESID 113 (N): C 179.016 179.016 177.769 1.247 RESID 113 (N): CA 56.710 56.710 56.159 0.551 RESID 113 (N): CB 37.532 37.532 38.382 -0.850 RESID 113 (N): H 8.939 8.939 8.545 0.394 RESID 114 (K): N 121.153 121.153 118.229 2.924 RESID 114 (K): HA 3.761 3.761 3.742 0.019 RESID 114 (K): C 178.601 178.601 178.218 0.383 RESID 114 (K): CA 59.409 59.409 58.820 0.589 RESID 114 (K): CB 30.541 30.541 31.139 -0.598 RESID 114 (K): H 7.343 7.343 7.735 -0.392 RESID 115 (S): N 112.124 112.124 115.923 -3.799 RESID 115 (S): HA 4.208 4.208 4.348 -0.140 RESID 115 (S): C 176.635 176.635 176.231 0.404 RESID 115 (S): CA 62.616 62.616 61.699 0.917 RESID 115 (S): CB 63.713 63.713 62.995 0.718 RESID 115 (S): H 8.017 8.017 7.775 0.242 RESID 116 (L): N 117.778 117.778 120.427 -2.649 RESID 116 (L): HA 4.151 4.151 4.107 0.044 RESID 116 (L): C 178.034 178.034 178.478 -0.444 RESID 116 (L): CA 57.010 57.010 56.810 0.200 RESID 116 (L): CB 42.114 42.114 40.642 1.472 RESID 116 (L): H 8.741 8.741 8.144 0.597 RESID 117 (A): N 119.035 119.035 120.326 -1.291 RESID 117 (A): HA 4.049 4.049 4.103 -0.054 RESID 117 (A): C 179.291 179.291 179.276 0.015 RESID 117 (A): CA 54.031 54.031 54.136 -0.105 RESID 117 (A): CB 18.189 18.189 18.937 -0.748 RESID 117 (A): H 7.657 7.657 7.680 -0.023 RESID 118 (E): N 116.735 116.735 116.668 0.067 RESID 118 (E): HA 4.352 4.352 4.441 -0.089 RESID 118 (E): C 176.847 176.847 176.729 0.118 RESID 118 (E): CA 57.641 57.641 57.551 0.090 RESID 118 (E): CB 30.395 30.395 31.670 -1.275 RESID 118 (E): H 7.318 7.318 7.791 -0.473 RESID 119 (H): N 117.007 117.007 119.542 -2.535 RESID 119 (H): HA 4.792 4.792 4.877 -0.085 RESID 119 (H): C 172.886 172.886 173.525 -0.639 RESID 119 (H): CA 55.779 55.779 54.785 0.994 RESID 119 (H): CB 33.689 33.689 31.830 1.859 RESID 119 (H): H 8.399 8.399 8.679 -0.280 RESID 120 (R): N 130.659 130.659 127.364 3.295 RESID 120 (R): HA 4.152 4.152 4.233 -0.081 RESID 120 (R): C 175.063 175.063 174.920 0.143 RESID 120 (R): CA 57.827 57.827 57.266 0.561 RESID 120 (R): CB 29.737 29.737 30.253 -0.516 RESID 120 (R): H 8.806 8.806 8.837 -0.031 RESID 121 (T): N 113.999 113.999 119.194 -5.195 RESID 121 (T): HA 4.787 4.787 4.727 0.060 RESID 121 (T): C 173.217 173.217 173.526 -0.309 RESID 121 (T): CA 57.638 57.638 58.353 -0.715 RESID 121 (T): CB 70.679 70.679 70.710 -0.031 RESID 121 (T): H 6.599 6.599 7.814 -1.215 RESID 122 (P): HA 4.256 4.256 4.066 0.190 RESID 122 (P): CA 64.809 64.809 65.745 -0.936 RESID 122 (P): CB 31.760 31.760 31.918 -0.157 RESID 123 (D): N 115.898 115.898 116.935 -1.037 RESID 123 (D): HA 4.292 4.292 4.396 -0.104 RESID 123 (D): C 178.477 178.477 178.386 0.091 RESID 123 (D): CA 56.844 56.844 57.098 -0.254 RESID 123 (D): CB 40.159 40.159 40.560 -0.401 RESID 123 (D): H 8.642 8.642 8.744 -0.102 RESID 124 (V): N 119.650 119.650 119.450 0.200 RESID 124 (V): HA 3.332 3.332 3.382 -0.050 RESID 124 (V): C 177.166 177.166 177.397 -0.231 RESID 124 (V): CA 66.133 66.133 65.622 0.511 RESID 124 (V): CB 31.129 31.129 31.581 -0.452 RESID 124 (V): H 7.045 7.045 7.240 -0.195 RESID 125 (L): N 121.626 121.626 121.281 0.345 RESID 125 (L): HA 3.927 3.927 3.822 0.105 RESID 125 (L): C 178.548 178.548 178.140 0.408 RESID 125 (L): CA 58.671 58.671 58.508 0.164 RESID 125 (L): CB 41.866 41.866 41.693 0.173 RESID 125 (L): H 7.547 7.547 8.212 -0.665 RESID 126 (K): N 117.377 117.377 119.441 -2.064 RESID 126 (K): HA 4.014 4.014 3.804 0.210 RESID 126 (K): C 179.345 179.345 178.780 0.565 RESID 126 (K): CA 59.462 59.462 59.852 -0.390 RESID 126 (K): CB 32.367 32.367 32.228 0.139 RESID 126 (K): H 7.795 7.795 8.264 -0.469 RESID 127 (K): N 119.985 119.985 119.099 0.886 RESID 127 (K): HA 3.903 3.903 3.829 0.074 RESID 127 (K): C 177.910 177.910 178.654 -0.744 RESID 127 (K): CA 58.127 58.127 58.312 -0.185 RESID 127 (K): CB 31.595 31.595 31.021 0.574 RESID 127 (K): H 7.342 7.342 8.110 -0.768 RESID 128 (C): N 119.772 119.772 119.460 0.312 RESID 128 (C): HA 4.071 4.071 4.129 -0.058 RESID 128 (C): C 176.718 176.718 176.601 0.117 RESID 128 (C): CA 63.133 63.133 63.339 -0.206 RESID 128 (C): CB 26.288 26.288 26.966 -0.678 RESID 128 (C): H 8.271 8.271 8.121 0.150 RESID 129 (Q): N 117.454 117.454 118.454 -1.000 RESID 129 (Q): HA 4.163 4.163 3.981 0.182 RESID 129 (Q): C 179.492 179.492 178.366 1.126 RESID 129 (Q): CA 59.037 59.037 58.846 0.191 RESID 129 (Q): CB 28.057 28.057 28.535 -0.478 RESID 129 (Q): H 8.277 8.277 8.023 0.254 RESID 130 (Q): N 120.672 120.672 120.252 0.420 RESID 130 (Q): HA 4.124 4.124 4.093 0.031 RESID 130 (Q): C 178.388 178.388 178.247 0.141 RESID 130 (Q): CA 59.130 59.130 58.865 0.265 RESID 130 (Q): CB 28.336 28.336 28.858 -0.522 RESID 130 (Q): H 8.209 8.209 8.113 0.096 RESID 131 (A): N 121.550 121.550 121.925 -0.375 RESID 131 (A): HA 4.022 4.022 4.091 -0.069 RESID 131 (A): C 178.280 178.280 179.463 -1.183 RESID 131 (A): CA 55.499 55.499 55.772 -0.273 RESID 131 (A): CB 18.589 18.589 18.979 -0.390 RESID 131 (A): H 8.488 8.488 8.622 -0.134 RESID 132 (E): N 116.853 116.853 117.760 -0.907 RESID 132 (E): HA 3.882 3.882 4.033 -0.151 RESID 132 (E): C 178.937 178.937 178.956 -0.019 RESID 132 (E): CA 59.803 59.803 59.204 0.599 RESID 132 (E): CB 30.321 30.321 29.358 0.963 RESID 132 (E): H 8.516 8.516 8.008 0.508 RESID 133 (K): N 120.138 120.138 119.661 0.477 RESID 133 (K): HA 3.994 3.994 4.083 -0.089 RESID 133 (K): C 178.618 178.618 178.864 -0.246 RESID 133 (K): CA 59.503 59.503 58.817 0.686 RESID 133 (K): CB 32.412 32.412 32.286 0.126 RESID 133 (K): H 7.867 7.867 7.611 0.256 RESID 134 (I): N 119.746 119.746 121.129 -1.383 RESID 134 (I): HA 3.612 3.612 3.850 -0.238 RESID 134 (I): C 178.884 178.884 178.182 0.702 RESID 134 (I): CA 64.902 64.902 64.599 0.303 RESID 134 (I): CB 38.204 38.204 37.653 0.551 RESID 134 (I): H 7.747 7.747 8.403 -0.656 RESID 135 (L): N 119.242 119.242 119.967 -0.725 RESID 135 (L): HA 4.007 4.007 3.889 0.118 RESID 135 (L): C 179.471 179.471 178.025 1.446 RESID 135 (L): CA 57.661 57.661 57.802 -0.141 RESID 135 (L): CB 42.304 42.304 41.580 0.724 RESID 135 (L): H 7.735 7.735 8.159 -0.424 RESID 136 (K): N 117.964 117.964 119.142 -1.178 RESID 136 (K): HA 4.161 4.161 4.020 0.141 RESID 136 (K): C 178.246 178.246 177.912 0.334 RESID 136 (K): CA 58.119 58.119 58.939 -0.820 RESID 136 (K): CB 32.440 32.440 32.194 0.246 RESID 136 (K): H 7.810 7.810 7.752 0.058 RESID 137 (E): N 117.818 117.818 118.088 -0.270 RESID 137 (E): HA 4.245 4.245 4.158 0.087 RESID 137 (E): C 177.095 177.095 178.116 -1.021 RESID 137 (E): CA 57.482 57.482 58.134 -0.652 RESID 137 (E): CB 29.640 29.640 29.703 -0.063 RESID 137 (E): H 7.793 7.793 7.797 -0.004 RESID 138 (Q): N 118.229 118.229 117.876 0.353 RESID 138 (Q): HA 4.403 4.403 4.281 0.122 RESID 138 (Q): C 175.413 175.413 177.225 -1.812 RESID 138 (Q): CA 55.986 55.986 57.042 -1.056 RESID 138 (Q): CB 29.498 29.498 29.310 0.188 RESID 138 (Q): H 7.737 7.737 7.765 -0.028 N HA C CA CB H RESID 11 (K): -0.883 0.036 0.308 0.503 0.609 -1.053 RESID 12 (K): 1.026 0.030 0.587 -0.219 0.135 0.239 RESID 13 (Q): 0.283 0.107 0.521 -0.230 -0.451 0.806 RESID 14 (A): -0.086 -0.083 -0.378 0.540 0.735 -0.315 RESID 15 (L): -2.609 -0.024 1.206 0.060 0.927 -0.002 RESID 16 (K): 0.335 0.176 0.540 -0.372 -0.343 -0.077 RESID 17 (E): -0.435 -0.052 0.156 0.696 -0.312 -0.164 RESID 18 (K): -0.349 -0.110 -0.492 0.350 -1.402 0.383 RESID 19 (E): -0.090 0.026 0.454 0.639 0.135 -0.053 RESID 20 (L): 0.419 0.034 2.305 0.208 -0.459 -0.620 RESID 21 (G): 1.938 ----- -1.285 1.145 ----- 0.264 RESID 22 (N): 1.527 0.089 0.560 -0.009 -1.097 0.925 RESID 23 (D): 1.647 0.046 -0.083 0.388 0.252 -0.205 RESID 24 (A): -0.159 0.185 0.356 0.440 -1.068 -0.159 RESID 25 (Y): 1.086 -0.407 1.409 -0.668 0.421 0.586 RESID 26 (K): 1.442 -0.216 0.121 0.706 0.357 -0.091 RESID 27 (K): 0.565 -0.041 -0.447 0.355 -0.089 -0.208 RESID 28 (K): -1.802 -0.215 -0.432 0.441 -1.458 0.280 RESID 29 (D): -1.169 0.221 0.613 -1.066 -1.157 -0.040 RESID 30 (F): -1.274 0.157 -0.203 -1.789 -0.755 -0.153 RESID 31 (D): 1.797 0.007 0.635 -0.029 -0.562 -0.117 RESID 32 (T): 1.899 -0.206 -0.478 -0.377 -1.450 -0.253 RESID 33 (A): -3.052 -0.265 -1.545 0.911 -0.256 -0.472 RESID 34 (L): -3.745 -0.172 -1.091 0.410 0.439 -0.744 RESID 35 (K): -1.302 0.072 1.328 0.630 -0.059 -0.635 RESID 36 (H): -1.637 0.053 -0.048 0.109 -1.665 -0.462 RESID 37 (Y): -1.577 0.364 0.095 -2.396 -0.013 -0.178 RESID 38 (D): 0.912 0.142 0.315 0.130 0.018 0.485 RESID 39 (K): 0.509 0.153 -0.250 -0.706 -0.908 -0.464 RESID 40 (A): 0.921 -0.168 -1.388 0.581 -1.400 -0.196 RESID 41 (K): -2.595 -0.353 -0.715 -0.221 -0.479 -0.008 RESID 42 (E): -1.828 -0.188 0.569 0.071 0.721 -0.175 RESID 43 (L): -0.277 -0.001 0.530 -0.938 0.990 -0.088 RESID 44 (D): -1.231 0.018 -1.288 0.145 -0.728 -0.157 RESID 45 (P): ----- 0.278 0.666 0.428 0.414 ----- RESID 46 (T): -0.446 -0.067 -1.348 0.364 -0.508 -0.513 RESID 47 (N): -3.381 -0.041 0.275 -0.138 0.959 -0.589 RESID 48 (M): 1.898 -0.224 -0.223 -0.995 0.869 2.022 RESID 49 (T): -1.362 0.050 -0.291 -0.694 -0.128 0.489 RESID 50 (Y): 1.033 0.094 -0.640 -0.634 -1.428 -1.191 RESID 51 (I): -2.749 0.041 1.262 -0.115 0.212 -0.409 RESID 52 (T): -0.877 -0.107 0.964 -0.152 -0.534 -0.227 RESID 53 (N): 1.490 -0.149 0.338 0.949 -1.515 0.584 RESID 54 (Q): -2.360 0.071 0.214 0.957 0.924 -0.236 RESID 55 (A): -0.938 -0.080 0.010 0.933 1.152 0.057 RESID 56 (A): -0.142 -0.099 0.116 0.600 -0.183 0.228 RESID 57 (V): -1.165 -0.373 -0.390 0.121 -0.991 0.060 RESID 58 (Y): -2.556 -0.141 -0.769 2.559 -0.528 -0.075 RESID 59 (F): 0.621 -0.006 1.707 0.348 -0.568 0.191 RESID 60 (E): 3.339 0.094 0.683 0.983 0.316 0.460 RESID 61 (K): -0.849 -0.005 -0.839 0.414 0.008 -0.244 RESID 62 (G): 0.476 ----- -0.992 -0.005 ----- 0.030 RESID 63 (D): -1.932 -0.079 0.150 -1.810 -0.214 -0.356 RESID 64 (Y): 0.521 -0.175 0.745 -0.577 -0.876 -0.155 RESID 65 (N): 2.205 0.094 0.318 0.591 -0.108 0.031 RESID 66 (K): 1.781 0.011 0.439 -0.294 0.360 -0.070 RESID 67 (C): -2.715 -0.214 -0.444 -0.251 -1.260 0.035 RESID 68 (R): -0.995 0.229 -0.503 0.931 1.432 0.177 RESID 69 (E): -1.374 0.007 1.413 0.141 0.673 0.391 RESID 70 (L): 0.202 0.043 0.041 0.125 0.194 -0.026 RESID 71 (C): -0.884 -0.003 0.142 0.777 1.433 0.187 RESID 72 (E): -1.277 -0.005 0.983 1.064 0.327 0.621 RESID 73 (K): 0.287 0.153 -0.437 -0.805 -0.679 0.196 RESID 74 (A): -1.028 -0.058 -0.269 -0.107 0.121 0.452 RESID 75 (I): -1.060 -0.256 -1.132 0.670 0.815 -0.523 RESID 76 (E): -1.218 0.144 0.556 0.117 -0.002 -0.706 RESID 77 (V): 1.222 0.110 1.091 0.381 0.737 -0.079 RESID 78 (G): 3.060 ----- 0.865 1.049 ----- 0.608 RESID 79 (R): 0.634 0.125 3.354 0.787 0.064 0.241 RESID 80 (E): 0.672 0.042 -0.142 0.547 0.288 0.163 RESID 81 (N): -1.490 0.192 -1.952 0.550 0.533 -0.228 RESID 82 (R): 1.478 0.060 0.649 0.454 -0.109 0.030 RESID 83 (E): -1.000 -0.113 -0.547 0.311 0.164 0.373 RESID 84 (D): 1.410 0.016 0.890 -0.160 1.750 0.142 RESID 85 (Y): 2.032 -0.030 0.450 0.483 -0.602 -0.477 RESID 86 (R): 1.758 -0.525 1.261 0.555 -0.019 0.944 RESID 87 (Q): -3.408 0.081 1.794 -0.609 0.859 -0.478 RESID 88 (I): 1.165 -0.082 0.094 -0.524 -0.798 -0.653 RESID 89 (A): -1.267 -0.026 2.163 0.492 1.964 0.034 RESID 90 (K): 1.867 0.045 0.161 1.375 1.157 0.114 RESID 91 (A): 1.060 0.100 0.264 0.671 -0.210 -0.670 RESID 92 (Y): -3.476 0.364 0.613 0.547 0.725 -0.542 RESID 93 (A): -0.188 -0.104 -1.031 0.663 -0.266 -0.428 RESID 94 (R): -0.003 0.023 0.836 0.067 -2.369 0.167 RESID 95 (I): 0.404 -0.262 2.309 1.493 0.148 -0.650 RESID 96 (G): 2.411 ----- -0.879 1.799 ----- -0.175 RESID 97 (N): 0.398 0.040 0.069 -0.428 -1.192 1.077 RESID 98 (S): 2.230 -0.387 -2.502 0.245 -0.362 0.391 RESID 99 (Y): -0.856 -0.024 0.471 1.391 -0.661 -0.382 RESID 100 (F): 3.718 -0.306 3.262 0.309 0.761 0.262 RESID 101 (K): 1.008 0.119 -0.221 0.203 0.032 0.607 RESID 102 (E): -2.879 0.172 -1.622 -0.168 1.646 -0.608 RESID 103 (E): -0.915 -0.534 0.020 -0.222 -1.387 -0.112 RESID 104 (K): 1.435 -0.002 1.596 -0.841 -0.448 -0.233 RESID 105 (Y): -2.081 -0.254 -0.537 0.825 0.434 -0.772 RESID 106 (K): -0.193 0.031 0.496 0.632 0.158 0.286 RESID 107 (D): 0.263 -0.092 -0.402 -0.206 -0.090 -0.095 RESID 108 (A): -3.219 0.041 -1.169 0.665 -0.961 0.057 RESID 109 (I): -0.957 -0.022 -0.242 -0.121 1.477 -0.130 RESID 110 (H): -1.838 0.220 1.489 -0.631 0.230 0.018 RESID 111 (F): -1.265 -0.236 0.820 2.379 0.070 -0.238 RESID 112 (Y): 2.294 0.454 0.710 -1.296 -1.464 0.972 RESID 113 (N): 1.856 0.174 1.247 0.551 -0.850 0.394 RESID 114 (K): 2.924 0.019 0.383 0.589 -0.598 -0.392 RESID 115 (S): -3.799 -0.140 0.404 0.917 0.718 0.242 RESID 116 (L): -2.649 0.044 -0.444 0.200 1.472 0.597 RESID 117 (A): -1.291 -0.054 0.015 -0.105 -0.748 -0.023 RESID 118 (E): 0.067 -0.089 0.118 0.090 -1.275 -0.473 RESID 119 (H): -2.535 -0.085 -0.639 0.994 1.859 -0.280 RESID 120 (R): 3.295 -0.081 0.143 0.561 -0.516 -0.031 RESID 121 (T): -5.195 0.060 -0.309 -0.715 -0.031 -1.215 RESID 122 (P): ----- 0.190 ----- -0.936 -0.157 ----- RESID 123 (D): -1.037 -0.104 0.091 -0.254 -0.401 -0.102 RESID 124 (V): 0.200 -0.050 -0.231 0.511 -0.452 -0.195 RESID 125 (L): 0.345 0.105 0.408 0.164 0.173 -0.665 RESID 126 (K): -2.064 0.210 0.565 -0.390 0.139 -0.469 RESID 127 (K): 0.886 0.074 -0.744 -0.185 0.574 -0.768 RESID 128 (C): 0.312 -0.058 0.117 -0.206 -0.678 0.150 RESID 129 (Q): -1.000 0.182 1.126 0.191 -0.478 0.254 RESID 130 (Q): 0.420 0.031 0.141 0.265 -0.522 0.096 RESID 131 (A): -0.375 -0.069 -1.183 -0.273 -0.390 -0.134 RESID 132 (E): -0.907 -0.151 -0.019 0.599 0.963 0.508 RESID 133 (K): 0.477 -0.089 -0.246 0.686 0.126 0.256 RESID 134 (I): -1.383 -0.238 0.702 0.303 0.551 -0.656 RESID 135 (L): -0.725 0.118 1.446 -0.141 0.724 -0.424 RESID 136 (K): -1.178 0.141 0.334 -0.820 0.246 0.058 RESID 137 (E): -0.270 0.087 -1.021 -0.652 -0.063 -0.004 RESID 138 (Q): 0.353 0.122 -1.812 -1.056 0.188 -0.028 DATA CS_STAT_INFO N RMS: 1.731 ppm Count: 127 Average Difference: 0.276 +/- 1.716 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 133 Average Difference: 0.008 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 128 Average Difference: -0.159 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 0.757 ppm Count: 129 Average Difference: -0.176 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 0.835 ppm Count: 125 Average Difference: 0.068 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 127 Average Difference: 0.049 +/- 0.468 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 119.481 -1.778 RESID 10 (N): HA 4.524 4.524 4.444 0.080 RESID 10 (N): C 177.151 177.151 177.330 -0.179 RESID 10 (N): CA 56.552 56.552 55.756 0.796 RESID 10 (N): CB 36.901 36.901 38.387 -1.486 RESID 10 (N): H 8.639 8.639 8.769 -0.130 RESID 11 (K): N 119.205 119.205 119.145 0.060 RESID 11 (K): HA 4.059 4.059 3.985 0.074 RESID 11 (K): C 178.916 178.916 178.717 0.199 RESID 11 (K): CA 60.061 60.061 59.678 0.383 RESID 11 (K): CB 32.691 32.691 32.181 0.510 RESID 11 (K): H 7.559 7.559 8.180 -0.621 RESID 12 (K): N 119.881 119.881 119.739 0.142 RESID 12 (K): HA 4.055 4.055 4.046 0.009 RESID 12 (K): C 179.607 179.607 178.845 0.762 RESID 12 (K): CA 59.430 59.430 58.950 0.480 RESID 12 (K): CB 32.412 32.412 31.929 0.483 RESID 12 (K): H 7.907 7.907 7.690 0.217 RESID 13 (Q): N 119.409 119.409 119.215 0.194 RESID 13 (Q): HA 4.104 4.104 4.022 0.082 RESID 13 (Q): C 178.532 178.532 177.853 0.679 RESID 13 (Q): CA 58.458 58.458 58.656 -0.198 RESID 13 (Q): CB 28.259 28.259 28.664 -0.405 RESID 13 (Q): H 8.338 8.338 7.632 0.706 RESID 14 (A): N 123.211 123.211 122.895 0.316 RESID 14 (A): HA 3.772 3.772 3.848 -0.076 RESID 14 (A): C 178.458 178.458 178.654 -0.196 RESID 14 (A): CA 55.800 55.800 55.396 0.404 RESID 14 (A): CB 18.915 18.915 18.148 0.767 RESID 14 (A): H 8.327 8.327 8.699 -0.372 RESID 15 (L): N 117.307 117.307 119.533 -2.226 RESID 15 (L): HA 4.165 4.165 4.204 -0.039 RESID 15 (L): C 179.730 179.730 178.310 1.420 RESID 15 (L): CA 57.941 57.941 57.738 0.203 RESID 15 (L): CB 42.085 42.085 41.129 0.956 RESID 15 (L): H 7.655 7.655 7.551 0.104 RESID 16 (K): N 119.952 119.952 119.896 0.056 RESID 16 (K): HA 4.111 4.111 3.832 0.279 RESID 16 (K): C 179.415 179.415 178.465 0.950 RESID 16 (K): CA 58.944 58.944 59.868 -0.924 RESID 16 (K): CB 31.595 31.595 32.198 -0.603 RESID 16 (K): H 7.367 7.367 7.377 -0.010 RESID 17 (E): N 119.005 119.005 118.629 0.376 RESID 17 (E): HA 3.975 3.975 3.950 0.025 RESID 17 (E): C 179.079 179.079 178.953 0.126 RESID 17 (E): CA 59.337 59.337 58.664 0.673 RESID 17 (E): CB 28.601 28.601 28.906 -0.305 RESID 17 (E): H 7.980 7.980 8.366 -0.386 RESID 18 (K): N 120.489 120.489 120.317 0.172 RESID 18 (K): HA 3.783 3.783 3.851 -0.068 RESID 18 (K): C 178.069 178.069 178.539 -0.470 RESID 18 (K): CA 60.251 60.251 59.820 0.431 RESID 18 (K): CB 31.055 31.055 32.430 -1.375 RESID 18 (K): H 8.613 8.613 7.997 0.616 RESID 19 (E): N 119.479 119.479 119.328 0.151 RESID 19 (E): HA 4.087 4.087 4.063 0.024 RESID 19 (E): C 179.398 179.398 178.958 0.440 RESID 19 (E): CA 59.448 59.448 58.588 0.860 RESID 19 (E): CB 29.267 29.267 29.222 0.045 RESID 19 (E): H 7.922 7.922 7.625 0.297 RESID 20 (L): N 120.554 120.554 120.254 0.300 RESID 20 (L): HA 3.904 3.904 3.862 0.042 RESID 20 (L): C 181.275 181.275 179.038 2.237 RESID 20 (L): CA 57.742 57.742 57.575 0.167 RESID 20 (L): CB 40.112 40.112 40.455 -0.342 RESID 20 (L): H 7.863 7.863 8.585 -0.722 RESID 21 (G): N 109.231 109.231 106.900 2.331 RESID 21 (G): C 174.385 174.385 175.602 -1.217 RESID 21 (G): CA 48.076 48.076 46.784 1.292 RESID 21 (G): H 8.665 8.665 8.251 0.414 RESID 22 (N): N 122.002 122.002 120.223 1.779 RESID 22 (N): HA 4.626 4.626 4.488 0.138 RESID 22 (N): C 177.991 177.991 177.377 0.614 RESID 22 (N): CA 55.520 55.520 55.598 -0.078 RESID 22 (N): CB 37.460 37.460 38.543 -1.083 RESID 22 (N): H 9.024 9.024 7.876 1.148 RESID 23 (D): N 121.793 121.793 119.825 1.968 RESID 23 (D): HA 4.415 4.415 4.399 0.016 RESID 23 (D): C 178.140 178.140 178.750 -0.610 RESID 23 (D): CA 57.755 57.755 57.322 0.433 RESID 23 (D): CB 40.997 40.997 40.867 0.130 RESID 23 (D): H 8.195 8.195 8.264 -0.069 RESID 24 (A): N 121.170 121.170 122.600 -1.430 RESID 24 (A): HA 4.195 4.195 4.010 0.185 RESID 24 (A): C 179.327 179.327 178.987 0.340 RESID 24 (A): CA 55.091 55.091 54.580 0.511 RESID 24 (A): CB 17.389 17.389 18.085 -0.696 RESID 24 (A): H 7.467 7.467 7.542 -0.075 RESID 25 (Y): N 121.325 121.325 118.440 2.885 RESID 25 (Y): HA 3.831 3.831 3.857 -0.026 RESID 25 (Y): C 179.867 179.867 177.731 2.136 RESID 25 (Y): CA 61.572 61.572 61.746 -0.174 RESID 25 (Y): CB 39.214 39.214 38.722 0.492 RESID 25 (Y): H 9.096 9.096 8.552 0.544 RESID 26 (K): N 120.929 120.929 117.067 3.862 RESID 26 (K): HA 3.994 3.994 4.278 -0.284 RESID 26 (K): C 177.839 177.839 176.760 1.079 RESID 26 (K): CA 59.247 59.247 57.765 1.482 RESID 26 (K): CB 32.440 32.440 32.468 -0.028 RESID 26 (K): H 8.366 8.366 7.753 0.613 RESID 27 (K): N 117.106 117.106 118.120 -1.014 RESID 27 (K): HA 4.232 4.232 4.371 -0.139 RESID 27 (K): C 175.324 175.324 175.245 0.079 RESID 27 (K): CA 56.265 56.265 54.613 1.652 RESID 27 (K): CB 32.526 32.526 32.233 0.293 RESID 27 (K): H 7.177 7.177 7.319 -0.142 RESID 28 (K): N 113.543 113.543 115.294 -1.751 RESID 28 (K): HA 2.681 2.681 3.088 -0.407 RESID 28 (K): C 174.474 174.474 175.206 -0.732 RESID 28 (K): CA 56.903 56.903 57.225 -0.322 RESID 28 (K): CB 28.111 28.111 29.968 -1.857 RESID 28 (K): H 7.723 7.723 7.293 0.430 RESID 29 (D): N 119.251 119.251 119.700 -0.449 RESID 29 (D): HA 4.797 4.797 4.732 0.065 RESID 29 (D): C 177.042 177.042 175.676 1.366 RESID 29 (D): CA 51.142 51.142 51.795 -0.653 RESID 29 (D): CB 38.331 38.331 39.590 -1.259 RESID 29 (D): H 7.992 7.992 7.897 0.095 RESID 30 (F): N 120.112 120.112 120.952 -0.840 RESID 30 (F): HA 4.255 4.255 4.250 0.005 RESID 30 (F): C 177.308 177.308 177.184 0.124 RESID 30 (F): CA 60.132 60.132 61.074 -0.942 RESID 30 (F): CB 37.682 37.682 38.948 -1.266 RESID 30 (F): H 7.265 7.265 7.652 -0.387 RESID 31 (D): N 119.332 119.332 120.831 -1.499 RESID 31 (D): HA 4.466 4.466 4.463 0.003 RESID 31 (D): C 179.221 179.221 178.591 0.630 RESID 31 (D): CA 57.756 57.756 57.980 -0.224 RESID 31 (D): CB 39.998 39.998 40.446 -0.448 RESID 31 (D): H 8.665 8.665 8.390 0.275 RESID 32 (T): N 118.678 118.678 117.033 1.645 RESID 32 (T): HA 3.793 3.793 4.052 -0.259 RESID 32 (T): C 175.714 175.714 176.289 -0.575 RESID 32 (T): CA 65.831 65.831 66.033 -0.202 RESID 32 (T): CB 67.220 67.220 68.722 -1.502 RESID 32 (T): H 7.344 7.344 7.884 -0.540 RESID 33 (A): N 123.065 123.065 125.772 -2.707 RESID 33 (A): HA 3.894 3.894 4.238 -0.344 RESID 33 (A): C 178.029 178.029 179.429 -1.400 RESID 33 (A): CA 56.260 56.260 55.357 0.903 RESID 33 (A): CB 18.047 18.047 18.290 -0.243 RESID 33 (A): H 8.030 8.030 8.723 -0.693 RESID 34 (L): N 114.841 114.841 118.814 -3.973 RESID 34 (L): HA 3.999 3.999 4.179 -0.180 RESID 34 (L): C 178.161 178.161 178.915 -0.754 RESID 34 (L): CA 58.525 58.525 57.918 0.607 RESID 34 (L): CB 42.114 42.114 41.344 0.770 RESID 34 (L): H 8.137 8.137 8.137 -0.000 RESID 35 (K): N 118.138 118.138 119.978 -1.840 RESID 35 (K): HA 4.054 4.054 3.902 0.152 RESID 35 (K): C 180.071 180.071 178.716 1.355 RESID 35 (K): CA 59.562 59.562 59.251 0.311 RESID 35 (K): CB 31.857 31.857 32.023 -0.166 RESID 35 (K): H 7.282 7.282 8.102 -0.820 RESID 36 (H): N 118.114 118.114 119.235 -1.121 RESID 36 (H): HA 4.476 4.476 4.436 0.039 RESID 36 (H): C 177.998 177.998 177.984 0.014 RESID 36 (H): CA 59.763 59.763 59.574 0.189 RESID 36 (H): CB 28.203 28.203 29.978 -1.775 RESID 36 (H): H 7.441 7.441 7.919 -0.478 RESID 37 (Y): N 118.564 118.564 120.434 -1.870 RESID 37 (Y): HA 4.526 4.526 4.174 0.352 RESID 37 (Y): C 178.102 178.102 178.078 0.024 RESID 37 (Y): CA 58.850 58.850 61.190 -2.340 RESID 37 (Y): CB 37.550 37.550 37.900 -0.350 RESID 37 (Y): H 8.687 8.687 8.651 0.036 RESID 38 (D): N 119.837 119.837 118.443 1.394 RESID 38 (D): HA 4.466 4.466 4.417 0.049 RESID 38 (D): C 178.674 178.674 178.481 0.193 RESID 38 (D): CA 57.648 57.648 57.193 0.455 RESID 38 (D): CB 40.916 40.916 41.023 -0.107 RESID 38 (D): H 8.889 8.889 8.546 0.343 RESID 39 (K): N 120.361 120.361 121.004 -0.643 RESID 39 (K): HA 4.135 4.135 4.208 -0.073 RESID 39 (K): C 178.441 178.441 178.512 -0.071 RESID 39 (K): CA 58.144 58.144 58.687 -0.542 RESID 39 (K): CB 31.169 31.169 31.999 -0.830 RESID 39 (K): H 7.491 7.491 7.821 -0.330 RESID 40 (A): N 121.644 121.644 120.333 1.311 RESID 40 (A): HA 3.651 3.651 3.803 -0.152 RESID 40 (A): C 177.643 177.643 178.953 -1.310 RESID 40 (A): CA 55.836 55.836 55.321 0.515 RESID 40 (A): CB 16.420 16.420 17.901 -1.481 RESID 40 (A): H 8.268 8.268 8.404 -0.136 RESID 41 (K): N 116.080 116.080 118.264 -2.184 RESID 41 (K): HA 4.185 4.185 4.533 -0.348 RESID 41 (K): C 177.820 177.820 177.929 -0.109 RESID 41 (K): CA 58.598 58.598 58.508 0.090 RESID 41 (K): CB 32.158 32.158 32.485 -0.327 RESID 41 (K): H 7.843 7.843 7.447 0.396 RESID 42 (E): N 117.455 117.455 118.098 -0.643 RESID 42 (E): HA 3.964 3.964 4.139 -0.175 RESID 42 (E): C 179.200 179.200 178.313 0.887 RESID 42 (E): CA 58.659 58.659 58.593 0.066 RESID 42 (E): CB 30.102 30.102 29.878 0.224 RESID 42 (E): H 7.648 7.648 7.779 -0.131 RESID 43 (L): N 118.635 118.635 118.596 0.039 RESID 43 (L): HA 4.155 4.155 4.212 -0.057 RESID 43 (L): C 177.325 177.325 176.523 0.802 RESID 43 (L): CA 56.839 56.839 57.368 -0.529 RESID 43 (L): CB 43.710 43.710 42.830 0.880 RESID 43 (L): H 7.896 7.896 7.878 0.018 RESID 44 (D): N 115.803 115.803 116.549 -0.746 RESID 44 (D): HA 5.126 5.126 5.067 0.059 RESID 44 (D): C 173.760 173.760 175.043 -1.283 RESID 44 (D): CA 51.218 51.218 51.166 0.051 RESID 44 (D): CB 41.574 41.574 42.535 -0.960 RESID 44 (D): H 8.135 8.135 8.151 -0.016 RESID 45 (P): HA 4.942 4.942 4.596 0.346 RESID 45 (P): C 177.821 177.821 177.215 0.606 RESID 45 (P): CA 64.370 64.370 64.222 0.148 RESID 45 (P): CB 32.727 32.727 32.441 0.285 RESID 46 (T): N 107.971 107.971 109.446 -1.475 RESID 46 (T): HA 4.294 4.294 4.226 0.068 RESID 46 (T): C 172.614 172.614 174.467 -1.853 RESID 46 (T): CA 61.468 61.468 62.712 -1.244 RESID 46 (T): CB 69.093 69.093 69.003 0.090 RESID 46 (T): H 7.774 7.774 8.236 -0.462 RESID 47 (N): N 119.032 119.032 122.951 -3.919 RESID 47 (N): HA 4.697 4.697 4.618 0.079 RESID 47 (N): C 176.334 176.334 176.099 0.235 RESID 47 (N): CA 51.636 51.636 52.236 -0.600 RESID 47 (N): CB 39.596 39.596 38.398 1.198 RESID 47 (N): H 6.934 6.934 7.789 -0.855 RESID 48 (M): N 126.118 126.118 125.332 0.786 RESID 48 (M): HA 3.894 3.894 4.150 -0.256 RESID 48 (M): C 176.775 176.775 177.190 -0.415 RESID 48 (M): CA 58.860 58.860 59.089 -0.229 RESID 48 (M): CB 33.061 33.061 31.988 1.073 RESID 48 (M): H 9.810 9.810 7.826 1.984 RESID 49 (T): N 115.234 115.234 116.794 -1.560 RESID 49 (T): HA 4.011 4.011 3.974 0.037 RESID 49 (T): C 176.164 176.164 176.881 -0.717 RESID 49 (T): CA 64.980 64.980 65.932 -0.952 RESID 49 (T): CB 68.242 68.242 68.540 -0.298 RESID 49 (T): H 8.090 8.090 7.700 0.390 RESID 50 (Y): N 120.071 120.071 120.702 -0.631 RESID 50 (Y): HA 4.486 4.486 4.363 0.123 RESID 50 (Y): C 177.042 177.042 178.180 -1.138 RESID 50 (Y): CA 58.458 58.458 59.773 -1.315 RESID 50 (Y): CB 35.984 35.984 37.037 -1.053 RESID 50 (Y): H 6.527 6.527 7.571 -1.044 RESID 51 (I): N 117.326 117.326 118.678 -1.352 RESID 51 (I): HA 4.126 4.126 3.899 0.227 RESID 51 (I): C 179.150 179.150 177.990 1.160 RESID 51 (I): CA 64.224 64.224 65.147 -0.923 RESID 51 (I): CB 38.432 38.432 37.731 0.701 RESID 51 (I): H 7.199 7.199 7.547 -0.348 RESID 52 (T): N 113.374 113.374 113.360 0.014 RESID 52 (T): HA 3.858 3.858 3.975 -0.117 RESID 52 (T): C 177.878 177.878 176.546 1.332 RESID 52 (T): CA 65.977 65.977 65.728 0.249 RESID 52 (T): CB 67.512 67.512 68.069 -0.557 RESID 52 (T): H 8.208 8.208 8.156 0.052 RESID 53 (N): N 121.924 121.924 120.160 1.764 RESID 53 (N): HA 4.165 4.165 4.282 -0.117 RESID 53 (N): C 177.323 177.323 177.137 0.186 RESID 53 (N): CA 56.151 56.151 55.548 0.603 RESID 53 (N): CB 35.884 35.884 38.149 -2.265 RESID 53 (N): H 8.241 8.241 7.648 0.593 RESID 54 (Q): N 117.889 117.889 119.970 -2.081 RESID 54 (Q): HA 3.934 3.934 3.808 0.126 RESID 54 (Q): C 178.282 178.282 178.067 0.215 RESID 54 (Q): CA 59.963 59.963 58.910 1.053 RESID 54 (Q): CB 29.591 29.591 28.593 0.998 RESID 54 (Q): H 7.182 7.182 7.901 -0.719 RESID 55 (A): N 120.928 120.928 121.887 -0.959 RESID 55 (A): HA 4.114 4.114 4.158 -0.044 RESID 55 (A): C 179.380 179.380 179.214 0.166 RESID 55 (A): CA 55.950 55.950 55.099 0.851 RESID 55 (A): CB 19.430 19.430 18.266 1.164 RESID 55 (A): H 8.342 8.342 8.121 0.221 RESID 56 (A): N 120.262 120.262 120.033 0.229 RESID 56 (A): HA 3.994 3.994 4.130 -0.136 RESID 56 (A): C 179.699 179.699 179.483 0.216 RESID 56 (A): CA 55.448 55.448 54.771 0.677 RESID 56 (A): CB 17.911 17.911 18.143 -0.232 RESID 56 (A): H 8.054 8.054 7.559 0.495 RESID 57 (V): N 117.872 117.872 119.010 -1.138 RESID 57 (V): HA 3.372 3.372 3.941 -0.569 RESID 57 (V): C 177.644 177.644 178.075 -0.431 RESID 57 (V): CA 67.187 67.187 67.237 -0.050 RESID 57 (V): CB 30.667 30.667 31.559 -0.892 RESID 57 (V): H 7.432 7.432 7.600 -0.168 RESID 58 (Y): N 116.392 116.392 119.541 -3.149 RESID 58 (Y): HA 3.954 3.954 4.065 -0.111 RESID 58 (Y): C 177.325 177.325 177.969 -0.644 RESID 58 (Y): CA 64.370 64.370 62.282 2.088 RESID 58 (Y): CB 37.190 37.190 37.848 -0.658 RESID 58 (Y): H 7.658 7.658 7.743 -0.085 RESID 59 (F): N 120.039 120.039 119.533 0.506 RESID 59 (F): HA 3.813 3.813 3.811 0.002 RESID 59 (F): C 178.548 178.548 176.932 1.616 RESID 59 (F): CA 62.070 62.070 61.762 0.308 RESID 59 (F): CB 38.693 38.693 39.328 -0.635 RESID 59 (F): H 8.591 8.591 8.430 0.161 RESID 60 (E): N 121.020 121.020 117.963 3.057 RESID 60 (E): HA 4.034 4.034 3.909 0.125 RESID 60 (E): C 178.836 178.836 178.127 0.709 RESID 60 (E): CA 58.890 58.890 58.121 0.769 RESID 60 (E): CB 28.860 28.860 28.739 0.121 RESID 60 (E): H 8.085 8.085 7.740 0.345 RESID 61 (K): N 115.767 115.767 116.673 -0.906 RESID 61 (K): HA 4.074 4.074 3.987 0.087 RESID 61 (K): C 176.582 176.582 177.186 -0.604 RESID 61 (K): CA 57.154 57.154 56.834 0.320 RESID 61 (K): CB 32.774 32.774 32.846 -0.072 RESID 61 (K): H 7.675 7.675 7.947 -0.272 RESID 62 (G): N 107.292 107.292 106.652 0.640 RESID 62 (G): C 172.915 172.915 173.807 -0.892 RESID 62 (G): CA 44.512 44.512 44.445 0.067 RESID 62 (G): H 7.488 7.488 7.371 0.117 RESID 63 (D): N 120.929 120.929 122.232 -1.303 RESID 63 (D): HA 4.696 4.696 4.777 -0.081 RESID 63 (D): C 175.962 175.962 175.970 -0.008 RESID 63 (D): CA 50.920 50.920 52.055 -1.135 RESID 63 (D): CB 39.482 39.482 39.924 -0.442 RESID 63 (D): H 7.865 7.865 8.154 -0.289 RESID 64 (Y): N 122.072 122.072 123.034 -0.962 RESID 64 (Y): HA 3.974 3.974 4.183 -0.209 RESID 64 (Y): C 177.839 177.839 177.272 0.567 RESID 64 (Y): CA 60.908 60.908 60.950 -0.042 RESID 64 (Y): CB 36.905 36.905 37.849 -0.944 RESID 64 (Y): H 7.103 7.103 7.471 -0.368 RESID 65 (N): N 118.456 118.456 118.847 -0.391 RESID 65 (N): HA 4.315 4.315 4.253 0.062 RESID 65 (N): C 177.432 177.432 177.618 -0.186 RESID 65 (N): CA 56.990 56.990 56.030 0.960 RESID 65 (N): CB 38.213 38.213 38.103 0.110 RESID 65 (N): H 8.742 8.742 8.262 0.480 RESID 66 (K): N 121.459 121.459 120.735 0.724 RESID 66 (K): HA 3.884 3.884 3.934 -0.050 RESID 66 (K): C 178.193 178.193 178.533 -0.340 RESID 66 (K): CA 57.756 57.756 58.457 -0.701 RESID 66 (K): CB 31.757 31.757 31.565 0.192 RESID 66 (K): H 7.619 7.619 8.551 -0.932 RESID 67 (C): N 116.063 116.063 118.454 -2.391 RESID 67 (C): HA 4.034 4.034 4.205 -0.171 RESID 67 (C): C 176.346 176.346 176.746 -0.400 RESID 67 (C): CA 62.672 62.672 63.192 -0.520 RESID 67 (C): CB 26.239 26.239 27.429 -1.190 RESID 67 (C): H 7.860 7.860 8.031 -0.171 RESID 68 (R): N 118.942 118.942 119.503 -0.561 RESID 68 (R): HA 4.183 4.183 3.935 0.248 RESID 68 (R): C 177.441 177.441 177.984 -0.543 RESID 68 (R): CA 59.337 59.337 58.937 0.400 RESID 68 (R): CB 29.733 29.733 28.879 0.854 RESID 68 (R): H 8.257 8.257 7.928 0.329 RESID 69 (E): N 119.700 119.700 121.027 -1.327 RESID 69 (E): HA 3.994 3.994 3.914 0.080 RESID 69 (E): C 180.035 180.035 178.935 1.100 RESID 69 (E): CA 59.261 59.261 59.458 -0.197 RESID 69 (E): CB 29.764 29.764 29.482 0.282 RESID 69 (E): H 7.974 7.974 7.795 0.179 RESID 70 (L): N 119.268 119.268 118.734 0.534 RESID 70 (L): HA 4.104 4.104 4.080 0.024 RESID 70 (L): C 179.038 179.038 178.933 0.105 RESID 70 (L): CA 57.555 57.555 57.420 0.135 RESID 70 (L): CB 42.105 42.105 42.075 0.030 RESID 70 (L): H 8.078 8.078 8.339 -0.261 RESID 71 (C): N 118.150 118.150 118.881 -0.731 RESID 71 (C): HA 3.904 3.904 3.896 0.008 RESID 71 (C): C 176.670 176.670 176.684 -0.014 RESID 71 (C): CA 65.758 65.758 64.941 0.817 RESID 71 (C): CB 28.359 28.359 27.144 1.215 RESID 71 (C): H 8.525 8.525 7.826 0.699 RESID 72 (E): N 118.476 118.476 119.505 -1.029 RESID 72 (E): HA 3.934 3.934 3.787 0.147 RESID 72 (E): C 179.660 179.660 178.213 1.447 RESID 72 (E): CA 60.351 60.351 59.046 1.305 RESID 72 (E): CB 29.563 29.563 28.521 1.042 RESID 72 (E): H 8.300 8.300 7.974 0.326 RESID 73 (K): N 120.889 120.889 121.344 -0.455 RESID 73 (K): HA 4.205 4.205 3.953 0.252 RESID 73 (K): C 178.193 178.193 178.723 -0.530 RESID 73 (K): CA 58.232 58.232 58.914 -0.682 RESID 73 (K): CB 31.369 31.369 31.996 -0.627 RESID 73 (K): H 7.705 7.705 7.399 0.306 RESID 74 (A): N 121.229 121.229 121.682 -0.453 RESID 74 (A): HA 3.914 3.914 4.016 -0.102 RESID 74 (A): C 179.242 179.242 179.569 -0.327 RESID 74 (A): CA 55.135 55.135 55.098 0.037 RESID 74 (A): CB 18.527 18.527 18.426 0.101 RESID 74 (A): H 8.790 8.790 8.280 0.510 RESID 75 (I): N 118.494 118.494 118.669 -0.175 RESID 75 (I): HA 3.312 3.312 3.500 -0.188 RESID 75 (I): C 176.836 176.836 177.862 -1.026 RESID 75 (I): CA 66.184 66.184 65.550 0.634 RESID 75 (I): CB 38.392 38.392 37.455 0.937 RESID 75 (I): H 8.043 8.043 8.190 -0.147 RESID 76 (E): N 119.775 119.775 119.581 0.194 RESID 76 (E): HA 4.044 4.044 4.050 -0.006 RESID 76 (E): C 179.716 179.716 179.519 0.197 RESID 76 (E): CA 59.986 59.986 59.101 0.885 RESID 76 (E): CB 29.664 29.664 29.048 0.616 RESID 76 (E): H 7.515 7.515 8.455 -0.940 RESID 77 (V): N 120.392 120.392 119.902 0.490 RESID 77 (V): HA 3.743 3.743 3.751 -0.008 RESID 77 (V): C 179.291 179.291 178.079 1.212 RESID 77 (V): CA 66.413 66.413 66.128 0.285 RESID 77 (V): CB 32.432 32.432 31.576 0.856 RESID 77 (V): H 8.211 8.211 8.119 0.092 RESID 78 (G): N 109.996 109.996 107.438 2.558 RESID 78 (G): C 176.722 176.722 175.897 0.825 RESID 78 (G): CA 48.073 48.073 46.927 1.146 RESID 78 (G): H 9.230 9.230 8.632 0.598 RESID 79 (R): N 121.556 121.556 122.278 -0.722 RESID 79 (R): HA 4.185 4.185 4.101 0.084 RESID 79 (R): C 180.549 180.549 178.031 2.518 RESID 79 (R): CA 59.337 59.337 58.940 0.397 RESID 79 (R): CB 29.764 29.764 30.092 -0.328 RESID 79 (R): H 8.932 8.932 8.700 0.232 RESID 80 (E): N 119.918 119.918 118.861 1.057 RESID 80 (E): HA 4.155 4.155 4.089 0.066 RESID 80 (E): C 177.361 177.361 178.151 -0.790 RESID 80 (E): CA 59.103 59.103 59.001 0.102 RESID 80 (E): CB 29.867 29.867 29.600 0.267 RESID 80 (E): H 7.995 7.995 7.789 0.206 RESID 81 (N): N 114.100 114.100 115.306 -1.206 RESID 81 (N): HA 4.827 4.827 4.708 0.119 RESID 81 (N): C 173.323 173.323 174.388 -1.065 RESID 81 (N): CA 53.843 53.843 52.765 1.078 RESID 81 (N): CB 39.797 39.797 39.201 0.596 RESID 81 (N): H 7.745 7.745 7.854 -0.109 RESID 82 (R): N 116.935 116.935 116.401 0.534 RESID 82 (R): HA 4.040 4.040 4.027 0.013 RESID 82 (R): C 175.855 175.855 175.249 0.606 RESID 82 (R): CA 57.010 57.010 56.766 0.244 RESID 82 (R): CB 26.741 26.741 26.853 -0.112 RESID 82 (R): H 7.844 7.844 7.770 0.074 RESID 83 (E): N 118.693 118.693 119.783 -1.090 RESID 83 (E): HA 4.152 4.152 4.313 -0.161 RESID 83 (E): C 175.359 175.359 175.852 -0.493 RESID 83 (E): CA 56.058 56.058 55.405 0.653 RESID 83 (E): CB 30.757 30.757 30.910 -0.153 RESID 83 (E): H 8.500 8.500 8.164 0.336 RESID 84 (D): N 122.634 122.634 121.764 0.870 RESID 84 (D): HA 4.413 4.413 4.324 0.089 RESID 84 (D): C 178.282 178.282 177.287 0.995 RESID 84 (D): CA 55.170 55.170 55.431 -0.261 RESID 84 (D): CB 42.922 42.922 41.067 1.855 RESID 84 (D): H 8.688 8.688 8.577 0.111 RESID 85 (Y): N 126.492 126.492 124.078 2.414 RESID 85 (Y): HA 4.319 4.319 4.279 0.040 RESID 85 (Y): C 177.239 177.239 176.886 0.353 RESID 85 (Y): CA 60.059 60.059 59.446 0.613 RESID 85 (Y): CB 37.482 37.482 38.025 -0.543 RESID 85 (Y): H 8.028 8.028 8.423 -0.395 RESID 86 (R): N 121.266 121.266 119.970 1.296 RESID 86 (R): HA 3.659 3.659 4.037 -0.378 RESID 86 (R): C 180.383 180.383 178.686 1.697 RESID 86 (R): CA 59.255 59.255 59.251 0.005 RESID 86 (R): CB 29.453 29.453 29.312 0.141 RESID 86 (R): H 8.143 8.143 7.392 0.751 RESID 87 (Q): N 117.112 117.112 119.677 -2.565 RESID 87 (Q): HA 4.200 4.200 4.102 0.098 RESID 87 (Q): C 179.575 179.575 178.343 1.232 RESID 87 (Q): CA 57.661 57.661 58.536 -0.875 RESID 87 (Q): CB 28.787 28.787 27.860 0.927 RESID 87 (Q): H 7.778 7.778 8.684 -0.906 RESID 88 (I): N 121.842 121.842 120.186 1.656 RESID 88 (I): HA 3.446 3.446 3.688 -0.242 RESID 88 (I): C 178.069 178.069 177.992 0.077 RESID 88 (I): CA 64.830 64.830 65.274 -0.444 RESID 88 (I): CB 36.994 36.994 37.869 -0.875 RESID 88 (I): H 7.240 7.240 7.880 -0.640 RESID 89 (A): N 120.560 120.560 122.462 -1.902 RESID 89 (A): HA 4.355 4.355 4.406 -0.051 RESID 89 (A): C 182.001 182.001 180.176 1.825 RESID 89 (A): CA 56.408 56.408 55.598 0.810 RESID 89 (A): CB 20.312 20.312 18.416 1.896 RESID 89 (A): H 8.583 8.583 8.582 0.001 RESID 90 (K): N 120.302 120.302 118.983 1.319 RESID 90 (K): HA 4.165 4.165 4.115 0.050 RESID 90 (K): C 178.884 178.884 178.797 0.087 RESID 90 (K): CA 59.523 59.523 58.234 1.289 RESID 90 (K): CB 32.805 32.805 31.715 1.090 RESID 90 (K): H 7.604 7.604 7.962 -0.358 RESID 91 (A): N 124.336 124.336 123.204 1.132 RESID 91 (A): HA 4.183 4.183 4.083 0.100 RESID 91 (A): C 179.770 179.770 179.526 0.244 RESID 91 (A): CA 55.520 55.520 54.914 0.605 RESID 91 (A): CB 17.816 17.816 18.030 -0.214 RESID 91 (A): H 7.595 7.595 8.198 -0.603 RESID 92 (Y): N 115.829 115.829 119.451 -3.622 RESID 92 (Y): HA 4.571 4.571 4.156 0.415 RESID 92 (Y): C 178.689 178.689 178.160 0.529 RESID 92 (Y): CA 61.813 61.813 61.883 -0.070 RESID 92 (Y): CB 38.578 38.578 37.919 0.659 RESID 92 (Y): H 7.915 7.915 8.446 -0.531 RESID 93 (A): N 120.944 120.944 121.031 -0.087 RESID 93 (A): HA 4.185 4.185 4.272 -0.087 RESID 93 (A): C 178.416 178.416 179.401 -0.985 RESID 93 (A): CA 55.950 55.950 55.403 0.547 RESID 93 (A): CB 18.002 18.002 18.302 -0.300 RESID 93 (A): H 8.221 8.221 8.835 -0.614 RESID 94 (R): N 119.009 119.009 119.095 -0.086 RESID 94 (R): HA 4.047 4.047 4.048 -0.001 RESID 94 (R): C 179.238 179.238 178.515 0.723 RESID 94 (R): CA 59.223 59.223 59.220 0.003 RESID 94 (R): CB 27.950 27.950 30.288 -2.338 RESID 94 (R): H 7.999 7.999 7.830 0.169 RESID 95 (I): N 120.696 120.696 120.100 0.596 RESID 95 (I): HA 3.370 3.370 3.550 -0.180 RESID 95 (I): C 180.301 180.301 177.908 2.393 RESID 95 (I): CA 66.708 66.708 65.212 1.496 RESID 95 (I): CB 37.811 37.811 37.498 0.313 RESID 95 (I): H 7.833 7.833 8.566 -0.733 RESID 96 (G): N 108.871 108.871 106.805 2.066 RESID 96 (G): C 174.651 174.651 175.750 -1.099 RESID 96 (G): CA 48.910 48.910 47.231 1.679 RESID 96 (G): H 8.647 8.647 8.852 -0.205 RESID 97 (N): N 120.231 120.231 120.394 -0.163 RESID 97 (N): HA 4.859 4.859 5.009 -0.150 RESID 97 (N): C 178.056 178.056 177.977 0.079 RESID 97 (N): CA 55.334 55.334 56.092 -0.758 RESID 97 (N): CB 37.739 37.739 38.975 -1.236 RESID 97 (N): H 9.392 9.392 8.476 0.916 RESID 98 (S): N 119.411 119.411 117.535 1.876 RESID 98 (S): HA 3.983 3.983 4.498 -0.515 RESID 98 (S): C 174.046 174.046 176.694 -2.648 RESID 98 (S): CA 62.700 62.700 62.470 0.230 RESID 98 (S): CB 62.675 62.675 63.074 -0.399 RESID 98 (S): H 8.485 8.485 8.329 0.156 RESID 99 (Y): N 121.027 121.027 122.331 -1.304 RESID 99 (Y): HA 4.385 4.385 4.414 -0.029 RESID 99 (Y): C 178.606 178.606 178.096 0.510 RESID 99 (Y): CA 62.037 62.037 60.843 1.194 RESID 99 (Y): CB 37.277 37.277 37.889 -0.612 RESID 99 (Y): H 7.370 7.370 7.790 -0.420 RESID 100 (F): N 123.698 123.698 119.877 3.821 RESID 100 (F): HA 3.635 3.635 3.958 -0.323 RESID 100 (F): C 179.898 179.898 177.210 2.688 RESID 100 (F): CA 62.062 62.062 61.617 0.445 RESID 100 (F): CB 40.139 40.139 39.411 0.728 RESID 100 (F): H 9.013 9.013 8.765 0.248 RESID 101 (K): N 118.902 118.902 117.380 1.522 RESID 101 (K): HA 4.105 4.105 3.876 0.229 RESID 101 (K): C 177.609 177.609 177.750 -0.141 RESID 101 (K): CA 57.734 57.734 57.546 0.188 RESID 101 (K): CB 31.574 31.574 31.618 -0.044 RESID 101 (K): H 8.164 8.164 8.095 0.069 RESID 102 (E): N 115.711 115.711 117.242 -1.531 RESID 102 (E): HA 4.272 4.272 4.120 0.152 RESID 102 (E): C 174.433 174.433 176.057 -1.624 RESID 102 (E): CA 56.337 56.337 55.807 0.530 RESID 102 (E): CB 31.222 31.222 29.379 1.843 RESID 102 (E): H 6.833 6.833 7.441 -0.608 RESID 103 (E): N 112.620 112.620 115.587 -2.967 RESID 103 (E): HA 2.649 2.649 3.025 -0.376 RESID 103 (E): C 174.956 174.956 174.820 0.136 RESID 103 (E): CA 57.082 57.082 57.233 -0.150 RESID 103 (E): CB 26.081 26.081 28.569 -2.488 RESID 103 (E): H 7.640 7.640 7.340 0.300 RESID 104 (K): N 121.427 121.427 120.729 0.698 RESID 104 (K): HA 4.468 4.468 4.311 0.157 RESID 104 (K): C 177.520 177.520 176.306 1.214 RESID 104 (K): CA 53.824 53.824 54.771 -0.947 RESID 104 (K): CB 30.922 30.922 31.161 -0.239 RESID 104 (K): H 7.772 7.772 8.010 -0.238 RESID 105 (Y): N 117.967 117.967 119.990 -2.023 RESID 105 (Y): HA 3.947 3.947 4.233 -0.286 RESID 105 (Y): C 177.255 177.255 177.836 -0.581 RESID 105 (Y): CA 62.596 62.596 61.620 0.976 RESID 105 (Y): CB 38.484 38.484 38.199 0.285 RESID 105 (Y): H 6.795 6.795 7.617 -0.822 RESID 106 (K): N 119.458 119.458 119.026 0.432 RESID 106 (K): HA 3.975 3.975 3.998 -0.023 RESID 106 (K): C 179.224 179.224 178.748 0.476 RESID 106 (K): CA 60.318 60.318 59.630 0.688 RESID 106 (K): CB 31.858 31.858 31.730 0.128 RESID 106 (K): H 8.743 8.743 8.490 0.253 RESID 107 (D): N 119.634 119.634 119.407 0.227 RESID 107 (D): HA 4.195 4.195 4.312 -0.117 RESID 107 (D): C 177.520 177.520 177.594 -0.074 RESID 107 (D): CA 57.196 57.196 56.699 0.497 RESID 107 (D): CB 39.787 39.787 40.462 -0.675 RESID 107 (D): H 7.483 7.483 7.526 -0.043 RESID 108 (A): N 120.467 120.467 124.203 -3.736 RESID 108 (A): HA 4.053 4.053 4.088 -0.035 RESID 108 (A): C 177.963 177.963 179.282 -1.319 RESID 108 (A): CA 56.058 56.058 55.197 0.861 RESID 108 (A): CB 17.795 17.795 18.654 -0.859 RESID 108 (A): H 8.039 8.039 8.058 -0.019 RESID 109 (I): N 116.973 116.973 117.863 -0.890 RESID 109 (I): HA 3.882 3.882 3.886 -0.004 RESID 109 (I): C 177.475 177.475 177.703 -0.228 RESID 109 (I): CA 65.947 65.947 66.161 -0.214 RESID 109 (I): CB 39.394 39.394 37.862 1.532 RESID 109 (I): H 8.305 8.305 8.476 -0.171 RESID 110 (H): N 119.014 119.014 120.630 -1.616 RESID 110 (H): HA 4.232 4.232 4.012 0.220 RESID 110 (H): C 178.494 178.494 176.980 1.514 RESID 110 (H): CA 59.968 59.968 60.373 -0.405 RESID 110 (H): CB 29.898 29.898 29.670 0.228 RESID 110 (H): H 7.644 7.644 7.535 0.109 RESID 111 (F): N 116.069 116.069 117.191 -1.122 RESID 111 (F): HA 3.947 3.947 4.313 -0.366 RESID 111 (F): C 178.919 178.919 178.068 0.851 RESID 111 (F): CA 63.889 63.889 61.389 2.500 RESID 111 (F): CB 38.742 38.742 38.876 -0.134 RESID 111 (F): H 7.731 7.731 7.871 -0.140 RESID 112 (Y): N 122.350 122.350 119.981 2.369 RESID 112 (Y): HA 4.592 4.592 4.130 0.462 RESID 112 (Y): C 178.759 178.759 178.013 0.746 RESID 112 (Y): CA 58.696 58.696 60.020 -1.324 RESID 112 (Y): CB 36.262 36.262 37.711 -1.449 RESID 112 (Y): H 9.586 9.586 8.630 0.956 RESID 113 (N): N 118.773 118.773 116.649 2.124 RESID 113 (N): HA 4.536 4.536 4.391 0.145 RESID 113 (N): C 179.016 179.016 177.751 1.265 RESID 113 (N): CA 56.710 56.710 56.041 0.669 RESID 113 (N): CB 37.532 37.532 38.377 -0.845 RESID 113 (N): H 8.939 8.939 8.362 0.577 RESID 114 (K): N 121.153 121.153 118.118 3.035 RESID 114 (K): HA 3.761 3.761 3.797 -0.036 RESID 114 (K): C 178.601 178.601 177.878 0.723 RESID 114 (K): CA 59.409 59.409 58.449 0.960 RESID 114 (K): CB 30.541 30.541 31.434 -0.893 RESID 114 (K): H 7.343 7.343 7.414 -0.071 RESID 115 (S): N 112.124 112.124 116.013 -3.889 RESID 115 (S): HA 4.208 4.208 4.248 -0.040 RESID 115 (S): C 176.635 176.635 176.104 0.531 RESID 115 (S): CA 62.616 62.616 61.520 1.097 RESID 115 (S): CB 63.713 63.713 63.033 0.680 RESID 115 (S): H 8.017 8.017 7.795 0.222 RESID 116 (L): N 117.778 117.778 120.087 -2.309 RESID 116 (L): HA 4.151 4.151 4.125 0.026 RESID 116 (L): C 178.034 178.034 177.947 0.087 RESID 116 (L): CA 57.010 57.010 56.535 0.475 RESID 116 (L): CB 42.114 42.114 40.748 1.366 RESID 116 (L): H 8.741 8.741 7.949 0.792 RESID 117 (A): N 119.035 119.035 119.169 -0.134 RESID 117 (A): HA 4.049 4.049 4.162 -0.113 RESID 117 (A): C 179.291 179.291 178.636 0.655 RESID 117 (A): CA 54.031 54.031 53.970 0.061 RESID 117 (A): CB 18.189 18.189 18.829 -0.640 RESID 117 (A): H 7.657 7.657 7.434 0.223 RESID 118 (E): N 116.735 116.735 117.083 -0.348 RESID 118 (E): HA 4.352 4.352 4.367 -0.015 RESID 118 (E): C 176.847 176.847 176.769 0.078 RESID 118 (E): CA 57.641 57.641 57.233 0.408 RESID 118 (E): CB 30.395 30.395 31.748 -1.353 RESID 118 (E): H 7.318 7.318 7.657 -0.339 RESID 119 (H): N 117.007 117.007 119.581 -2.574 RESID 119 (H): HA 4.792 4.792 4.879 -0.087 RESID 119 (H): C 172.886 172.886 173.590 -0.704 RESID 119 (H): CA 55.779 55.779 54.445 1.334 RESID 119 (H): CB 33.689 33.689 31.732 1.958 RESID 119 (H): H 8.399 8.399 8.641 -0.242 RESID 120 (R): N 130.659 130.659 128.420 2.239 RESID 120 (R): HA 4.152 4.152 4.236 -0.084 RESID 120 (R): C 175.063 175.063 175.103 -0.040 RESID 120 (R): CA 57.827 57.827 57.157 0.670 RESID 120 (R): CB 29.737 29.737 30.016 -0.279 RESID 120 (R): H 8.806 8.806 8.854 -0.048 RESID 121 (T): N 113.999 113.999 119.048 -5.049 RESID 121 (T): HA 4.787 4.787 4.731 0.056 RESID 121 (T): C 173.217 173.217 172.853 0.364 RESID 121 (T): CA 57.638 57.638 58.920 -1.282 RESID 121 (T): CB 70.679 70.679 70.639 0.040 RESID 121 (T): H 6.599 6.599 7.908 -1.309 RESID 122 (P): HA 4.256 4.256 4.290 -0.034 RESID 122 (P): CA 64.809 64.809 64.883 -0.074 RESID 122 (P): CB 31.760 31.760 31.757 0.003 RESID 123 (D): N 115.898 115.898 118.364 -2.466 RESID 123 (D): HA 4.292 4.292 4.346 -0.054 RESID 123 (D): C 178.477 178.477 178.629 -0.152 RESID 123 (D): CA 56.844 56.844 57.653 -0.808 RESID 123 (D): CB 40.159 40.159 40.163 -0.004 RESID 123 (D): H 8.642 8.642 8.871 -0.229 RESID 124 (V): N 119.650 119.650 119.819 -0.169 RESID 124 (V): HA 3.332 3.332 3.487 -0.155 RESID 124 (V): C 177.166 177.166 177.645 -0.479 RESID 124 (V): CA 66.133 66.133 65.379 0.754 RESID 124 (V): CB 31.129 31.129 31.433 -0.304 RESID 124 (V): H 7.045 7.045 7.274 -0.229 RESID 125 (L): N 121.626 121.626 121.234 0.392 RESID 125 (L): HA 3.927 3.927 3.836 0.091 RESID 125 (L): C 178.548 178.548 178.167 0.381 RESID 125 (L): CA 58.671 58.671 58.473 0.198 RESID 125 (L): CB 41.866 41.866 41.740 0.126 RESID 125 (L): H 7.547 7.547 7.793 -0.246 RESID 126 (K): N 117.377 117.377 119.475 -2.098 RESID 126 (K): HA 4.014 4.014 3.854 0.160 RESID 126 (K): C 179.345 179.345 178.775 0.570 RESID 126 (K): CA 59.462 59.462 59.490 -0.028 RESID 126 (K): CB 32.367 32.367 32.175 0.192 RESID 126 (K): H 7.795 7.795 8.303 -0.508 RESID 127 (K): N 119.985 119.985 119.230 0.755 RESID 127 (K): HA 3.903 3.903 3.746 0.157 RESID 127 (K): C 177.910 177.910 178.447 -0.537 RESID 127 (K): CA 58.127 58.127 58.634 -0.507 RESID 127 (K): CB 31.595 31.595 31.172 0.423 RESID 127 (K): H 7.342 7.342 8.046 -0.704 RESID 128 (C): N 119.772 119.772 118.941 0.831 RESID 128 (C): HA 4.071 4.071 4.199 -0.128 RESID 128 (C): C 176.718 176.718 176.865 -0.147 RESID 128 (C): CA 63.133 63.133 62.955 0.178 RESID 128 (C): CB 26.288 26.288 26.713 -0.425 RESID 128 (C): H 8.271 8.271 8.057 0.214 RESID 129 (Q): N 117.454 117.454 119.252 -1.798 RESID 129 (Q): HA 4.163 4.163 4.027 0.136 RESID 129 (Q): C 179.492 179.492 178.199 1.293 RESID 129 (Q): CA 59.037 59.037 58.783 0.254 RESID 129 (Q): CB 28.057 28.057 28.391 -0.334 RESID 129 (Q): H 8.277 8.277 8.029 0.248 RESID 130 (Q): N 120.672 120.672 120.488 0.184 RESID 130 (Q): HA 4.124 4.124 4.010 0.114 RESID 130 (Q): C 178.388 178.388 178.330 0.058 RESID 130 (Q): CA 59.130 59.130 58.828 0.302 RESID 130 (Q): CB 28.336 28.336 28.298 0.038 RESID 130 (Q): H 8.209 8.209 8.386 -0.177 RESID 131 (A): N 121.550 121.550 120.827 0.723 RESID 131 (A): HA 4.022 4.022 4.142 -0.120 RESID 131 (A): C 178.280 178.280 179.287 -1.007 RESID 131 (A): CA 55.499 55.499 55.841 -0.342 RESID 131 (A): CB 18.589 18.589 18.742 -0.153 RESID 131 (A): H 8.488 8.488 8.800 -0.312 RESID 132 (E): N 116.853 116.853 118.855 -2.002 RESID 132 (E): HA 3.882 3.882 4.087 -0.205 RESID 132 (E): C 178.937 178.937 178.942 -0.005 RESID 132 (E): CA 59.803 59.803 59.615 0.188 RESID 132 (E): CB 30.321 30.321 29.777 0.544 RESID 132 (E): H 8.516 8.516 7.800 0.716 RESID 133 (K): N 120.138 120.138 118.277 1.861 RESID 133 (K): HA 3.994 3.994 4.103 -0.109 RESID 133 (K): C 178.618 178.618 179.226 -0.608 RESID 133 (K): CA 59.503 59.503 59.049 0.454 RESID 133 (K): CB 32.412 32.412 32.212 0.200 RESID 133 (K): H 7.867 7.867 8.048 -0.181 RESID 134 (I): N 119.746 119.746 121.134 -1.388 RESID 134 (I): HA 3.612 3.612 3.948 -0.336 RESID 134 (I): C 178.884 178.884 178.102 0.782 RESID 134 (I): CA 64.902 64.902 64.481 0.421 RESID 134 (I): CB 38.204 38.204 37.650 0.554 RESID 134 (I): H 7.747 7.747 8.349 -0.602 RESID 135 (L): N 119.242 119.242 121.045 -1.803 RESID 135 (L): HA 4.007 4.007 3.930 0.077 RESID 135 (L): C 179.471 179.471 177.861 1.610 RESID 135 (L): CA 57.661 57.661 58.124 -0.463 RESID 135 (L): CB 42.304 42.304 41.698 0.606 RESID 135 (L): H 7.735 7.735 8.178 -0.443 RESID 136 (K): N 117.964 117.964 119.218 -1.254 RESID 136 (K): HA 4.161 4.161 4.015 0.146 RESID 136 (K): C 178.246 178.246 178.045 0.201 RESID 136 (K): CA 58.119 58.119 59.126 -1.007 RESID 136 (K): CB 32.440 32.440 31.903 0.537 RESID 136 (K): H 7.810 7.810 7.590 0.220 RESID 137 (E): N 117.818 117.818 118.529 -0.711 RESID 137 (E): HA 4.245 4.245 4.066 0.179 RESID 137 (E): C 177.095 177.095 177.874 -0.779 RESID 137 (E): CA 57.482 57.482 58.440 -0.958 RESID 137 (E): CB 29.640 29.640 29.154 0.486 RESID 137 (E): H 7.793 7.793 7.624 0.169 RESID 138 (Q): N 118.229 118.229 117.269 0.960 RESID 138 (Q): HA 4.403 4.403 4.227 0.176 RESID 138 (Q): C 175.413 175.413 177.173 -1.760 RESID 138 (Q): CA 55.986 55.986 57.579 -1.593 RESID 138 (Q): CB 29.498 29.498 29.413 0.085 RESID 138 (Q): H 7.737 7.737 7.673 0.064 N HA C CA CB H RESID 11 (K): 0.060 0.074 0.199 0.383 0.510 -0.621 RESID 12 (K): 0.142 0.009 0.762 0.480 0.483 0.217 RESID 13 (Q): 0.194 0.082 0.679 -0.198 -0.405 0.706 RESID 14 (A): 0.316 -0.076 -0.196 0.404 0.767 -0.372 RESID 15 (L): -2.226 -0.039 1.420 0.203 0.956 0.104 RESID 16 (K): 0.056 0.279 0.950 -0.924 -0.603 -0.010 RESID 17 (E): 0.376 0.025 0.126 0.673 -0.305 -0.386 RESID 18 (K): 0.172 -0.068 -0.470 0.431 -1.375 0.616 RESID 19 (E): 0.151 0.024 0.440 0.860 0.045 0.297 RESID 20 (L): 0.300 0.042 2.237 0.167 -0.342 -0.722 RESID 21 (G): 2.331 ----- -1.217 1.292 ----- 0.414 RESID 22 (N): 1.779 0.138 0.614 -0.078 -1.083 1.148 RESID 23 (D): 1.968 0.016 -0.610 0.433 0.130 -0.069 RESID 24 (A): -1.430 0.185 0.340 0.511 -0.696 -0.075 RESID 25 (Y): 2.885 -0.026 2.136 -0.174 0.492 0.544 RESID 26 (K): 3.862 -0.284 1.079 1.482 -0.028 0.613 RESID 27 (K): -1.014 -0.139 0.079 1.652 0.293 -0.142 RESID 28 (K): -1.751 -0.407 -0.732 -0.322 -1.857 0.430 RESID 29 (D): -0.449 0.065 1.366 -0.653 -1.259 0.095 RESID 30 (F): -0.840 0.005 0.124 -0.942 -1.266 -0.387 RESID 31 (D): -1.499 0.003 0.630 -0.224 -0.448 0.275 RESID 32 (T): 1.645 -0.259 -0.575 -0.202 -1.502 -0.540 RESID 33 (A): -2.707 -0.344 -1.400 0.903 -0.243 -0.693 RESID 34 (L): -3.973 -0.180 -0.754 0.607 0.770 -0.000 RESID 35 (K): -1.840 0.152 1.355 0.311 -0.166 -0.820 RESID 36 (H): -1.121 0.039 0.014 0.189 -1.775 -0.478 RESID 37 (Y): -1.870 0.352 0.024 -2.340 -0.350 0.036 RESID 38 (D): 1.394 0.049 0.193 0.455 -0.107 0.343 RESID 39 (K): -0.643 -0.073 -0.071 -0.542 -0.830 -0.330 RESID 40 (A): 1.311 -0.152 -1.310 0.515 -1.481 -0.136 RESID 41 (K): -2.184 -0.348 -0.109 0.090 -0.327 0.396 RESID 42 (E): -0.643 -0.175 0.887 0.066 0.224 -0.131 RESID 43 (L): 0.039 -0.057 0.802 -0.529 0.880 0.018 RESID 44 (D): -0.746 0.059 -1.283 0.051 -0.960 -0.016 RESID 45 (P): ----- 0.346 0.606 0.148 0.285 ----- RESID 46 (T): -1.475 0.068 -1.853 -1.244 0.090 -0.462 RESID 47 (N): -3.919 0.079 0.235 -0.600 1.198 -0.855 RESID 48 (M): 0.786 -0.256 -0.415 -0.229 1.073 1.984 RESID 49 (T): -1.560 0.037 -0.717 -0.952 -0.298 0.390 RESID 50 (Y): -0.631 0.123 -1.138 -1.315 -1.053 -1.044 RESID 51 (I): -1.352 0.227 1.160 -0.923 0.701 -0.348 RESID 52 (T): 0.014 -0.117 1.332 0.249 -0.557 0.052 RESID 53 (N): 1.764 -0.117 0.186 0.603 -2.265 0.593 RESID 54 (Q): -2.081 0.126 0.215 1.053 0.998 -0.719 RESID 55 (A): -0.959 -0.044 0.166 0.851 1.164 0.221 RESID 56 (A): 0.229 -0.136 0.216 0.677 -0.232 0.495 RESID 57 (V): -1.138 -0.569 -0.431 -0.050 -0.892 -0.168 RESID 58 (Y): -3.149 -0.111 -0.644 2.088 -0.658 -0.085 RESID 59 (F): 0.506 0.002 1.616 0.308 -0.635 0.161 RESID 60 (E): 3.057 0.125 0.709 0.769 0.121 0.345 RESID 61 (K): -0.906 0.087 -0.604 0.320 -0.072 -0.272 RESID 62 (G): 0.640 ----- -0.892 0.067 ----- 0.117 RESID 63 (D): -1.303 -0.081 -0.008 -1.135 -0.442 -0.289 RESID 64 (Y): -0.962 -0.209 0.567 -0.042 -0.944 -0.368 RESID 65 (N): -0.391 0.062 -0.186 0.960 0.110 0.480 RESID 66 (K): 0.724 -0.050 -0.340 -0.701 0.192 -0.932 RESID 67 (C): -2.391 -0.171 -0.400 -0.520 -1.190 -0.171 RESID 68 (R): -0.561 0.248 -0.543 0.400 0.854 0.329 RESID 69 (E): -1.327 0.080 1.100 -0.197 0.282 0.179 RESID 70 (L): 0.534 0.024 0.105 0.135 0.030 -0.261 RESID 71 (C): -0.731 0.008 -0.014 0.817 1.215 0.699 RESID 72 (E): -1.029 0.147 1.447 1.305 1.042 0.326 RESID 73 (K): -0.455 0.252 -0.530 -0.682 -0.627 0.306 RESID 74 (A): -0.453 -0.102 -0.327 0.037 0.101 0.510 RESID 75 (I): -0.175 -0.188 -1.026 0.634 0.937 -0.147 RESID 76 (E): 0.194 -0.006 0.197 0.885 0.616 -0.940 RESID 77 (V): 0.490 -0.008 1.212 0.285 0.856 0.092 RESID 78 (G): 2.558 ----- 0.825 1.146 ----- 0.598 RESID 79 (R): -0.722 0.084 2.518 0.397 -0.328 0.232 RESID 80 (E): 1.057 0.066 -0.790 0.102 0.267 0.206 RESID 81 (N): -1.206 0.119 -1.065 1.078 0.596 -0.109 RESID 82 (R): 0.534 0.013 0.606 0.244 -0.112 0.074 RESID 83 (E): -1.090 -0.161 -0.493 0.653 -0.153 0.336 RESID 84 (D): 0.870 0.089 0.995 -0.261 1.855 0.111 RESID 85 (Y): 2.414 0.040 0.353 0.613 -0.543 -0.395 RESID 86 (R): 1.296 -0.378 1.697 0.005 0.141 0.751 RESID 87 (Q): -2.565 0.098 1.232 -0.875 0.927 -0.906 RESID 88 (I): 1.656 -0.242 0.077 -0.444 -0.875 -0.640 RESID 89 (A): -1.902 -0.051 1.825 0.810 1.896 0.001 RESID 90 (K): 1.319 0.050 0.087 1.289 1.090 -0.358 RESID 91 (A): 1.132 0.100 0.244 0.605 -0.214 -0.603 RESID 92 (Y): -3.622 0.415 0.529 -0.070 0.659 -0.531 RESID 93 (A): -0.087 -0.087 -0.985 0.547 -0.300 -0.614 RESID 94 (R): -0.086 -0.001 0.723 0.003 -2.338 0.169 RESID 95 (I): 0.596 -0.180 2.393 1.496 0.313 -0.733 RESID 96 (G): 2.066 ----- -1.099 1.679 ----- -0.205 RESID 97 (N): -0.163 -0.150 0.079 -0.758 -1.236 0.916 RESID 98 (S): 1.876 -0.515 -2.648 0.230 -0.399 0.156 RESID 99 (Y): -1.304 -0.029 0.510 1.194 -0.612 -0.420 RESID 100 (F): 3.821 -0.323 2.688 0.445 0.728 0.248 RESID 101 (K): 1.522 0.229 -0.141 0.188 -0.044 0.069 RESID 102 (E): -1.531 0.152 -1.624 0.530 1.843 -0.608 RESID 103 (E): -2.967 -0.376 0.136 -0.150 -2.488 0.300 RESID 104 (K): 0.698 0.157 1.214 -0.947 -0.239 -0.238 RESID 105 (Y): -2.023 -0.286 -0.581 0.976 0.285 -0.822 RESID 106 (K): 0.432 -0.023 0.476 0.688 0.128 0.253 RESID 107 (D): 0.227 -0.117 -0.074 0.497 -0.675 -0.043 RESID 108 (A): -3.736 -0.035 -1.319 0.861 -0.859 -0.019 RESID 109 (I): -0.890 -0.004 -0.228 -0.214 1.532 -0.171 RESID 110 (H): -1.616 0.220 1.514 -0.405 0.228 0.109 RESID 111 (F): -1.122 -0.366 0.851 2.500 -0.134 -0.140 RESID 112 (Y): 2.369 0.462 0.746 -1.324 -1.449 0.956 RESID 113 (N): 2.124 0.145 1.265 0.669 -0.845 0.577 RESID 114 (K): 3.035 -0.036 0.723 0.960 -0.893 -0.071 RESID 115 (S): -3.889 -0.040 0.531 1.097 0.680 0.222 RESID 116 (L): -2.309 0.026 0.087 0.475 1.366 0.792 RESID 117 (A): -0.134 -0.113 0.655 0.061 -0.640 0.223 RESID 118 (E): -0.348 -0.015 0.078 0.408 -1.353 -0.339 RESID 119 (H): -2.574 -0.087 -0.704 1.334 1.958 -0.242 RESID 120 (R): 2.239 -0.084 -0.040 0.670 -0.279 -0.048 RESID 121 (T): -5.049 0.056 0.364 -1.282 0.040 -1.309 RESID 122 (P): ----- -0.034 ----- -0.074 0.003 ----- RESID 123 (D): -2.466 -0.054 -0.152 -0.808 -0.004 -0.229 RESID 124 (V): -0.169 -0.155 -0.479 0.754 -0.304 -0.229 RESID 125 (L): 0.392 0.091 0.381 0.198 0.126 -0.246 RESID 126 (K): -2.098 0.160 0.570 -0.028 0.192 -0.508 RESID 127 (K): 0.755 0.157 -0.537 -0.507 0.423 -0.704 RESID 128 (C): 0.831 -0.128 -0.147 0.178 -0.425 0.214 RESID 129 (Q): -1.798 0.136 1.293 0.254 -0.334 0.248 RESID 130 (Q): 0.184 0.114 0.058 0.302 0.038 -0.177 RESID 131 (A): 0.723 -0.120 -1.007 -0.342 -0.153 -0.312 RESID 132 (E): -2.002 -0.205 -0.005 0.188 0.544 0.716 RESID 133 (K): 1.861 -0.109 -0.608 0.454 0.200 -0.181 RESID 134 (I): -1.388 -0.336 0.782 0.421 0.554 -0.602 RESID 135 (L): -1.803 0.077 1.610 -0.463 0.606 -0.443 RESID 136 (K): -1.254 0.146 0.201 -1.007 0.537 0.220 RESID 137 (E): -0.711 0.179 -0.779 -0.958 0.486 0.169 RESID 138 (Q): 0.960 0.176 -1.760 -1.593 0.085 0.064 DATA CS_STAT_INFO N RMS: 1.736 ppm Count: 127 Average Difference: 0.321 +/- 1.712 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 133 Average Difference: 0.013 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 128 Average Difference: -0.173 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 129 Average Difference: -0.190 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 125 Average Difference: 0.074 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 127 Average Difference: 0.030 +/- 0.495 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 121.502 -3.799 RESID 10 (N): HA 4.524 4.524 4.494 0.030 RESID 10 (N): C 177.151 177.151 177.096 0.055 RESID 10 (N): CA 56.552 56.552 55.532 1.020 RESID 10 (N): CB 36.901 36.901 38.213 -1.312 RESID 10 (N): H 8.639 8.639 8.911 -0.272 RESID 11 (K): N 119.205 119.205 120.081 -0.876 RESID 11 (K): HA 4.059 4.059 3.991 0.068 RESID 11 (K): C 178.916 178.916 178.466 0.450 RESID 11 (K): CA 60.061 60.061 59.648 0.413 RESID 11 (K): CB 32.691 32.691 32.050 0.641 RESID 11 (K): H 7.559 7.559 8.337 -0.778 RESID 12 (K): N 119.881 119.881 119.291 0.590 RESID 12 (K): HA 4.055 4.055 4.066 -0.011 RESID 12 (K): C 179.607 179.607 179.097 0.510 RESID 12 (K): CA 59.430 59.430 58.705 0.725 RESID 12 (K): CB 32.412 32.412 31.740 0.672 RESID 12 (K): H 7.907 7.907 7.652 0.255 RESID 13 (Q): N 119.409 119.409 118.589 0.820 RESID 13 (Q): HA 4.104 4.104 4.084 0.020 RESID 13 (Q): C 178.532 178.532 177.895 0.637 RESID 13 (Q): CA 58.458 58.458 58.110 0.348 RESID 13 (Q): CB 28.259 28.259 28.371 -0.112 RESID 13 (Q): H 8.338 8.338 7.652 0.686 RESID 14 (A): N 123.211 123.211 123.510 -0.299 RESID 14 (A): HA 3.772 3.772 3.907 -0.135 RESID 14 (A): C 178.458 178.458 179.220 -0.762 RESID 14 (A): CA 55.800 55.800 55.188 0.612 RESID 14 (A): CB 18.915 18.915 18.263 0.652 RESID 14 (A): H 8.327 8.327 8.406 -0.079 RESID 15 (L): N 117.307 117.307 118.950 -1.643 RESID 15 (L): HA 4.165 4.165 3.900 0.266 RESID 15 (L): C 179.730 179.730 178.831 0.899 RESID 15 (L): CA 57.941 57.941 57.747 0.194 RESID 15 (L): CB 42.085 42.085 41.613 0.472 RESID 15 (L): H 7.655 7.655 7.581 0.074 RESID 16 (K): N 119.952 119.952 119.967 -0.015 RESID 16 (K): HA 4.111 4.111 3.914 0.197 RESID 16 (K): C 179.415 179.415 178.715 0.700 RESID 16 (K): CA 58.944 58.944 59.074 -0.130 RESID 16 (K): CB 31.595 31.595 31.780 -0.185 RESID 16 (K): H 7.367 7.367 7.449 -0.082 RESID 17 (E): N 119.005 119.005 119.290 -0.285 RESID 17 (E): HA 3.975 3.975 3.967 0.008 RESID 17 (E): C 179.079 179.079 178.933 0.146 RESID 17 (E): CA 59.337 59.337 58.858 0.480 RESID 17 (E): CB 28.601 28.601 29.104 -0.503 RESID 17 (E): H 7.980 7.980 8.438 -0.458 RESID 18 (K): N 120.489 120.489 120.636 -0.147 RESID 18 (K): HA 3.783 3.783 3.975 -0.192 RESID 18 (K): C 178.069 178.069 178.800 -0.731 RESID 18 (K): CA 60.251 60.251 59.939 0.312 RESID 18 (K): CB 31.055 31.055 32.288 -1.233 RESID 18 (K): H 8.613 8.613 8.194 0.419 RESID 19 (E): N 119.479 119.479 119.591 -0.112 RESID 19 (E): HA 4.087 4.087 4.092 -0.005 RESID 19 (E): C 179.398 179.398 178.959 0.439 RESID 19 (E): CA 59.448 59.448 59.063 0.385 RESID 19 (E): CB 29.267 29.267 29.298 -0.031 RESID 19 (E): H 7.922 7.922 8.116 -0.194 RESID 20 (L): N 120.554 120.554 120.130 0.424 RESID 20 (L): HA 3.904 3.904 3.876 0.028 RESID 20 (L): C 181.275 181.275 179.103 2.172 RESID 20 (L): CA 57.742 57.742 57.508 0.234 RESID 20 (L): CB 40.112 40.112 40.518 -0.406 RESID 20 (L): H 7.863 7.863 8.486 -0.623 RESID 21 (G): N 109.231 109.231 106.714 2.517 RESID 21 (G): C 174.385 174.385 175.348 -0.963 RESID 21 (G): CA 48.076 48.076 46.567 1.509 RESID 21 (G): H 8.665 8.665 8.477 0.188 RESID 22 (N): N 122.002 122.002 120.944 1.058 RESID 22 (N): HA 4.626 4.626 4.743 -0.117 RESID 22 (N): C 177.991 177.991 177.328 0.663 RESID 22 (N): CA 55.520 55.520 55.828 -0.308 RESID 22 (N): CB 37.460 37.460 38.976 -1.516 RESID 22 (N): H 9.024 9.024 8.324 0.700 RESID 23 (D): N 121.793 121.793 120.727 1.066 RESID 23 (D): HA 4.415 4.415 4.382 0.033 RESID 23 (D): C 178.140 178.140 177.492 0.648 RESID 23 (D): CA 57.755 57.755 57.155 0.600 RESID 23 (D): CB 40.997 40.997 40.917 0.080 RESID 23 (D): H 8.195 8.195 8.366 -0.171 RESID 24 (A): N 121.170 121.170 120.894 0.276 RESID 24 (A): HA 4.195 4.195 3.972 0.223 RESID 24 (A): C 179.327 179.327 178.831 0.496 RESID 24 (A): CA 55.091 55.091 54.477 0.614 RESID 24 (A): CB 17.389 17.389 18.673 -1.284 RESID 24 (A): H 7.467 7.467 7.383 0.084 RESID 25 (Y): N 121.325 121.325 119.682 1.643 RESID 25 (Y): HA 3.831 3.831 3.905 -0.074 RESID 25 (Y): C 179.867 179.867 178.157 1.710 RESID 25 (Y): CA 61.572 61.572 61.874 -0.302 RESID 25 (Y): CB 39.214 39.214 38.694 0.520 RESID 25 (Y): H 9.096 9.096 8.419 0.677 RESID 26 (K): N 120.929 120.929 116.411 4.518 RESID 26 (K): HA 3.994 3.994 4.109 -0.115 RESID 26 (K): C 177.839 177.839 177.001 0.838 RESID 26 (K): CA 59.247 59.247 58.076 1.171 RESID 26 (K): CB 32.440 32.440 32.393 0.047 RESID 26 (K): H 8.366 8.366 7.883 0.483 RESID 27 (K): N 117.106 117.106 116.813 0.293 RESID 27 (K): HA 4.232 4.232 4.322 -0.090 RESID 27 (K): C 175.324 175.324 175.926 -0.602 RESID 27 (K): CA 56.265 56.265 55.409 0.856 RESID 27 (K): CB 32.526 32.526 32.702 -0.175 RESID 27 (K): H 7.177 7.177 7.295 -0.118 RESID 28 (K): N 113.543 113.543 115.586 -2.043 RESID 28 (K): HA 2.681 2.681 2.682 -0.001 RESID 28 (K): C 174.474 174.474 175.113 -0.639 RESID 28 (K): CA 56.903 56.903 56.895 0.008 RESID 28 (K): CB 28.111 28.111 30.038 -1.927 RESID 28 (K): H 7.723 7.723 7.174 0.549 RESID 29 (D): N 119.251 119.251 119.862 -0.611 RESID 29 (D): HA 4.797 4.797 4.720 0.077 RESID 29 (D): C 177.042 177.042 175.891 1.151 RESID 29 (D): CA 51.142 51.142 51.609 -0.467 RESID 29 (D): CB 38.331 38.331 39.554 -1.223 RESID 29 (D): H 7.992 7.992 7.933 0.059 RESID 30 (F): N 120.112 120.112 120.361 -0.249 RESID 30 (F): HA 4.255 4.255 4.176 0.079 RESID 30 (F): C 177.308 177.308 177.338 -0.030 RESID 30 (F): CA 60.132 60.132 61.995 -1.863 RESID 30 (F): CB 37.682 37.682 38.822 -1.140 RESID 30 (F): H 7.265 7.265 7.504 -0.239 RESID 31 (D): N 119.332 119.332 119.765 -0.433 RESID 31 (D): HA 4.466 4.466 4.443 0.023 RESID 31 (D): C 179.221 179.221 178.664 0.557 RESID 31 (D): CA 57.756 57.756 58.303 -0.547 RESID 31 (D): CB 39.998 39.998 40.437 -0.439 RESID 31 (D): H 8.665 8.665 8.674 -0.009 RESID 32 (T): N 118.678 118.678 116.789 1.889 RESID 32 (T): HA 3.793 3.793 4.003 -0.210 RESID 32 (T): C 175.714 175.714 176.151 -0.437 RESID 32 (T): CA 65.831 65.831 66.022 -0.191 RESID 32 (T): CB 67.220 67.220 68.662 -1.442 RESID 32 (T): H 7.344 7.344 7.656 -0.312 RESID 33 (A): N 123.065 123.065 126.079 -3.014 RESID 33 (A): HA 3.894 3.894 4.075 -0.181 RESID 33 (A): C 178.029 178.029 179.321 -1.292 RESID 33 (A): CA 56.260 56.260 55.159 1.101 RESID 33 (A): CB 18.047 18.047 18.255 -0.208 RESID 33 (A): H 8.030 8.030 8.507 -0.477 RESID 34 (L): N 114.841 114.841 118.566 -3.725 RESID 34 (L): HA 3.999 3.999 4.217 -0.218 RESID 34 (L): C 178.161 178.161 179.054 -0.893 RESID 34 (L): CA 58.525 58.525 57.848 0.677 RESID 34 (L): CB 42.114 42.114 41.541 0.573 RESID 34 (L): H 8.137 8.137 8.672 -0.535 RESID 35 (K): N 118.138 118.138 120.313 -2.175 RESID 35 (K): HA 4.054 4.054 3.942 0.112 RESID 35 (K): C 180.071 180.071 178.933 1.138 RESID 35 (K): CA 59.562 59.562 58.986 0.576 RESID 35 (K): CB 31.857 31.857 31.805 0.052 RESID 35 (K): H 7.282 7.282 7.937 -0.655 RESID 36 (H): N 118.114 118.114 119.038 -0.924 RESID 36 (H): HA 4.476 4.476 4.464 0.012 RESID 36 (H): C 177.998 177.998 178.050 -0.052 RESID 36 (H): CA 59.763 59.763 59.359 0.404 RESID 36 (H): CB 28.203 28.203 29.960 -1.757 RESID 36 (H): H 7.441 7.441 7.755 -0.314 RESID 37 (Y): N 118.564 118.564 120.558 -1.994 RESID 37 (Y): HA 4.526 4.526 4.183 0.343 RESID 37 (Y): C 178.102 178.102 177.952 0.150 RESID 37 (Y): CA 58.850 58.850 60.682 -1.832 RESID 37 (Y): CB 37.550 37.550 37.549 0.001 RESID 37 (Y): H 8.687 8.687 8.685 0.002 RESID 38 (D): N 119.837 119.837 119.159 0.678 RESID 38 (D): HA 4.466 4.466 4.774 -0.308 RESID 38 (D): C 178.674 178.674 178.787 -0.113 RESID 38 (D): CA 57.648 57.648 56.864 0.784 RESID 38 (D): CB 40.916 40.916 40.998 -0.083 RESID 38 (D): H 8.889 8.889 8.384 0.505 RESID 39 (K): N 120.361 120.361 119.950 0.411 RESID 39 (K): HA 4.135 4.135 4.020 0.115 RESID 39 (K): C 178.441 178.441 178.684 -0.243 RESID 39 (K): CA 58.144 58.144 58.811 -0.667 RESID 39 (K): CB 31.169 31.169 32.055 -0.886 RESID 39 (K): H 7.491 7.491 7.875 -0.384 RESID 40 (A): N 121.644 121.644 121.538 0.106 RESID 40 (A): HA 3.651 3.651 3.870 -0.219 RESID 40 (A): C 177.643 177.643 179.130 -1.487 RESID 40 (A): CA 55.836 55.836 55.393 0.443 RESID 40 (A): CB 16.420 16.420 18.021 -1.601 RESID 40 (A): H 8.268 8.268 8.457 -0.189 RESID 41 (K): N 116.080 116.080 119.895 -3.815 RESID 41 (K): HA 4.185 4.185 4.664 -0.479 RESID 41 (K): C 177.820 177.820 178.554 -0.734 RESID 41 (K): CA 58.598 58.598 59.144 -0.546 RESID 41 (K): CB 32.158 32.158 32.636 -0.478 RESID 41 (K): H 7.843 7.843 8.251 -0.408 RESID 42 (E): N 117.455 117.455 119.465 -2.010 RESID 42 (E): HA 3.964 3.964 4.176 -0.212 RESID 42 (E): C 179.200 179.200 178.517 0.683 RESID 42 (E): CA 58.659 58.659 59.014 -0.355 RESID 42 (E): CB 30.102 30.102 29.551 0.551 RESID 42 (E): H 7.648 7.648 7.950 -0.302 RESID 43 (L): N 118.635 118.635 117.991 0.644 RESID 43 (L): HA 4.155 4.155 4.288 -0.133 RESID 43 (L): C 177.325 177.325 177.333 -0.008 RESID 43 (L): CA 56.839 56.839 56.868 -0.029 RESID 43 (L): CB 43.710 43.710 42.880 0.830 RESID 43 (L): H 7.896 7.896 7.697 0.199 RESID 44 (D): N 115.803 115.803 118.011 -2.208 RESID 44 (D): HA 5.126 5.126 5.012 0.114 RESID 44 (D): C 173.760 173.760 174.920 -1.160 RESID 44 (D): CA 51.218 51.218 51.687 -0.469 RESID 44 (D): CB 41.574 41.574 42.486 -0.912 RESID 44 (D): H 8.135 8.135 8.416 -0.281 RESID 45 (P): HA 4.942 4.942 4.642 0.300 RESID 45 (P): C 177.821 177.821 176.846 0.975 RESID 45 (P): CA 64.370 64.370 63.736 0.634 RESID 45 (P): CB 32.727 32.727 32.682 0.045 RESID 46 (T): N 107.971 107.971 107.114 0.857 RESID 46 (T): HA 4.294 4.294 4.322 -0.028 RESID 46 (T): C 172.614 172.614 174.225 -1.611 RESID 46 (T): CA 61.468 61.468 60.373 1.095 RESID 46 (T): CB 69.093 69.093 67.915 1.178 RESID 46 (T): H 7.774 7.774 7.950 -0.176 RESID 47 (N): N 119.032 119.032 119.344 -0.312 RESID 47 (N): HA 4.697 4.697 4.494 0.203 RESID 47 (N): C 176.334 176.334 175.181 1.153 RESID 47 (N): CA 51.636 51.636 52.754 -1.118 RESID 47 (N): CB 39.596 39.596 39.707 -0.111 RESID 47 (N): H 6.934 6.934 7.374 -0.440 RESID 48 (M): N 126.118 126.118 119.650 6.468 RESID 48 (M): HA 3.894 3.894 4.490 -0.596 RESID 48 (M): C 176.775 176.775 177.277 -0.502 RESID 48 (M): CA 58.860 58.860 58.364 0.496 RESID 48 (M): CB 33.061 33.061 32.518 0.543 RESID 48 (M): H 9.810 9.810 8.618 1.192 RESID 49 (T): N 115.234 115.234 115.578 -0.344 RESID 49 (T): HA 4.011 4.011 3.998 0.013 RESID 49 (T): C 176.164 176.164 176.426 -0.262 RESID 49 (T): CA 64.980 64.980 65.290 -0.309 RESID 49 (T): CB 68.242 68.242 68.383 -0.141 RESID 49 (T): H 8.090 8.090 7.886 0.204 RESID 50 (Y): N 120.071 120.071 118.926 1.145 RESID 50 (Y): HA 4.486 4.486 4.250 0.236 RESID 50 (Y): C 177.042 177.042 178.309 -1.267 RESID 50 (Y): CA 58.458 58.458 59.605 -1.147 RESID 50 (Y): CB 35.984 35.984 36.669 -0.684 RESID 50 (Y): H 6.527 6.527 8.097 -1.570 RESID 51 (I): N 117.326 117.326 119.006 -1.680 RESID 51 (I): HA 4.126 4.126 3.831 0.295 RESID 51 (I): C 179.150 179.150 177.961 1.189 RESID 51 (I): CA 64.224 64.224 64.847 -0.623 RESID 51 (I): CB 38.432 38.432 37.886 0.546 RESID 51 (I): H 7.199 7.199 7.298 -0.099 RESID 52 (T): N 113.374 113.374 115.559 -2.185 RESID 52 (T): HA 3.858 3.858 3.980 -0.122 RESID 52 (T): C 177.878 177.878 176.650 1.228 RESID 52 (T): CA 65.977 65.977 66.069 -0.092 RESID 52 (T): CB 67.512 67.512 68.007 -0.495 RESID 52 (T): H 8.208 8.208 7.969 0.239 RESID 53 (N): N 121.924 121.924 120.827 1.097 RESID 53 (N): HA 4.165 4.165 4.018 0.147 RESID 53 (N): C 177.323 177.323 177.246 0.077 RESID 53 (N): CA 56.151 56.151 55.952 0.199 RESID 53 (N): CB 35.884 35.884 37.660 -1.776 RESID 53 (N): H 8.241 8.241 8.443 -0.202 RESID 54 (Q): N 117.889 117.889 119.919 -2.030 RESID 54 (Q): HA 3.934 3.934 3.936 -0.002 RESID 54 (Q): C 178.282 178.282 178.246 0.036 RESID 54 (Q): CA 59.963 59.963 59.105 0.858 RESID 54 (Q): CB 29.591 29.591 28.693 0.898 RESID 54 (Q): H 7.182 7.182 7.808 -0.626 RESID 55 (A): N 120.928 120.928 122.291 -1.363 RESID 55 (A): HA 4.114 4.114 4.125 -0.011 RESID 55 (A): C 179.380 179.380 179.369 0.011 RESID 55 (A): CA 55.950 55.950 55.276 0.674 RESID 55 (A): CB 19.430 19.430 18.282 1.148 RESID 55 (A): H 8.342 8.342 8.322 0.021 RESID 56 (A): N 120.262 120.262 121.099 -0.837 RESID 56 (A): HA 3.994 3.994 4.068 -0.074 RESID 56 (A): C 179.699 179.699 179.611 0.088 RESID 56 (A): CA 55.448 55.448 54.948 0.500 RESID 56 (A): CB 17.911 17.911 18.264 -0.353 RESID 56 (A): H 8.054 8.054 7.973 0.081 RESID 57 (V): N 117.872 117.872 119.206 -1.334 RESID 57 (V): HA 3.372 3.372 3.997 -0.625 RESID 57 (V): C 177.644 177.644 178.209 -0.565 RESID 57 (V): CA 67.187 67.187 65.646 1.541 RESID 57 (V): CB 30.667 30.667 30.921 -0.254 RESID 57 (V): H 7.432 7.432 7.725 -0.293 RESID 58 (Y): N 116.392 116.392 119.591 -3.199 RESID 58 (Y): HA 3.954 3.954 4.037 -0.083 RESID 58 (Y): C 177.325 177.325 178.066 -0.741 RESID 58 (Y): CA 64.370 64.370 62.301 2.069 RESID 58 (Y): CB 37.190 37.190 37.758 -0.568 RESID 58 (Y): H 7.658 7.658 8.074 -0.416 RESID 59 (F): N 120.039 120.039 119.666 0.373 RESID 59 (F): HA 3.813 3.813 3.848 -0.035 RESID 59 (F): C 178.548 178.548 177.192 1.356 RESID 59 (F): CA 62.070 62.070 61.504 0.566 RESID 59 (F): CB 38.693 38.693 39.246 -0.553 RESID 59 (F): H 8.591 8.591 8.608 -0.017 RESID 60 (E): N 121.020 121.020 117.528 3.492 RESID 60 (E): HA 4.034 4.034 4.020 0.014 RESID 60 (E): C 178.836 178.836 178.148 0.688 RESID 60 (E): CA 58.890 58.890 58.003 0.887 RESID 60 (E): CB 28.860 28.860 28.826 0.034 RESID 60 (E): H 8.085 8.085 7.799 0.286 RESID 61 (K): N 115.767 115.767 116.903 -1.136 RESID 61 (K): HA 4.074 4.074 4.053 0.021 RESID 61 (K): C 176.582 176.582 177.724 -1.142 RESID 61 (K): CA 57.154 57.154 57.352 -0.198 RESID 61 (K): CB 32.774 32.774 33.018 -0.244 RESID 61 (K): H 7.675 7.675 8.161 -0.486 RESID 62 (G): N 107.292 107.292 106.764 0.528 RESID 62 (G): C 172.915 172.915 173.568 -0.653 RESID 62 (G): CA 44.512 44.512 44.362 0.150 RESID 62 (G): H 7.488 7.488 7.753 -0.265 RESID 63 (D): N 120.929 120.929 122.298 -1.369 RESID 63 (D): HA 4.696 4.696 4.747 -0.051 RESID 63 (D): C 175.962 175.962 175.875 0.087 RESID 63 (D): CA 50.920 50.920 52.124 -1.204 RESID 63 (D): CB 39.482 39.482 40.060 -0.578 RESID 63 (D): H 7.865 7.865 8.085 -0.220 RESID 64 (Y): N 122.072 122.072 122.980 -0.908 RESID 64 (Y): HA 3.974 3.974 4.204 -0.230 RESID 64 (Y): C 177.839 177.839 176.974 0.865 RESID 64 (Y): CA 60.908 60.908 60.212 0.696 RESID 64 (Y): CB 36.905 36.905 37.742 -0.837 RESID 64 (Y): H 7.103 7.103 7.659 -0.556 RESID 65 (N): N 118.456 118.456 119.434 -0.978 RESID 65 (N): HA 4.315 4.315 4.371 -0.056 RESID 65 (N): C 177.432 177.432 177.117 0.315 RESID 65 (N): CA 56.990 56.990 55.752 1.238 RESID 65 (N): CB 38.213 38.213 38.234 -0.021 RESID 65 (N): H 8.742 8.742 8.042 0.700 RESID 66 (K): N 121.459 121.459 121.451 0.008 RESID 66 (K): HA 3.884 3.884 3.869 0.015 RESID 66 (K): C 178.193 178.193 178.270 -0.077 RESID 66 (K): CA 57.756 57.756 58.621 -0.865 RESID 66 (K): CB 31.757 31.757 31.563 0.194 RESID 66 (K): H 7.619 7.619 8.796 -1.177 RESID 67 (C): N 116.063 116.063 117.657 -1.594 RESID 67 (C): HA 4.034 4.034 4.070 -0.036 RESID 67 (C): C 176.346 176.346 177.002 -0.656 RESID 67 (C): CA 62.672 62.672 63.141 -0.469 RESID 67 (C): CB 26.239 26.239 27.209 -0.970 RESID 67 (C): H 7.860 7.860 7.757 0.103 RESID 68 (R): N 118.942 118.942 121.812 -2.870 RESID 68 (R): HA 4.183 4.183 3.909 0.274 RESID 68 (R): C 177.441 177.441 177.998 -0.557 RESID 68 (R): CA 59.337 59.337 59.190 0.147 RESID 68 (R): CB 29.733 29.733 29.669 0.064 RESID 68 (R): H 8.257 8.257 7.765 0.492 RESID 69 (E): N 119.700 119.700 119.687 0.013 RESID 69 (E): HA 3.994 3.994 3.957 0.037 RESID 69 (E): C 180.035 180.035 179.048 0.987 RESID 69 (E): CA 59.261 59.261 59.347 -0.086 RESID 69 (E): CB 29.764 29.764 29.551 0.213 RESID 69 (E): H 7.974 7.974 7.942 0.032 RESID 70 (L): N 119.268 119.268 118.801 0.467 RESID 70 (L): HA 4.104 4.104 4.151 -0.047 RESID 70 (L): C 179.038 179.038 179.052 -0.014 RESID 70 (L): CA 57.555 57.555 57.431 0.124 RESID 70 (L): CB 42.105 42.105 42.218 -0.113 RESID 70 (L): H 8.078 8.078 8.364 -0.286 RESID 71 (C): N 118.150 118.150 118.774 -0.624 RESID 71 (C): HA 3.904 3.904 3.918 -0.014 RESID 71 (C): C 176.670 176.670 176.855 -0.185 RESID 71 (C): CA 65.758 65.758 63.103 2.655 RESID 71 (C): CB 28.359 28.359 26.253 2.106 RESID 71 (C): H 8.525 8.525 8.648 -0.123 RESID 72 (E): N 118.476 118.476 121.321 -2.845 RESID 72 (E): HA 3.934 3.934 3.816 0.118 RESID 72 (E): C 179.660 179.660 178.573 1.087 RESID 72 (E): CA 60.351 60.351 59.314 1.037 RESID 72 (E): CB 29.563 29.563 29.235 0.328 RESID 72 (E): H 8.300 8.300 7.721 0.579 RESID 73 (K): N 120.889 120.889 120.355 0.534 RESID 73 (K): HA 4.205 4.205 4.008 0.197 RESID 73 (K): C 178.193 178.193 178.588 -0.395 RESID 73 (K): CA 58.232 58.232 59.098 -0.866 RESID 73 (K): CB 31.369 31.369 31.992 -0.623 RESID 73 (K): H 7.705 7.705 7.424 0.281 RESID 74 (A): N 121.229 121.229 122.652 -1.423 RESID 74 (A): HA 3.914 3.914 4.057 -0.143 RESID 74 (A): C 179.242 179.242 179.891 -0.649 RESID 74 (A): CA 55.135 55.135 54.973 0.162 RESID 74 (A): CB 18.527 18.527 18.284 0.243 RESID 74 (A): H 8.790 8.790 8.264 0.526 RESID 75 (I): N 118.494 118.494 118.951 -0.457 RESID 75 (I): HA 3.312 3.312 3.464 -0.152 RESID 75 (I): C 176.836 176.836 177.726 -0.890 RESID 75 (I): CA 66.184 66.184 65.894 0.290 RESID 75 (I): CB 38.392 38.392 37.582 0.810 RESID 75 (I): H 8.043 8.043 8.549 -0.506 RESID 76 (E): N 119.775 119.775 120.963 -1.188 RESID 76 (E): HA 4.044 4.044 3.901 0.143 RESID 76 (E): C 179.716 179.716 179.128 0.588 RESID 76 (E): CA 59.986 59.986 59.846 0.140 RESID 76 (E): CB 29.664 29.664 29.703 -0.039 RESID 76 (E): H 7.515 7.515 8.120 -0.605 RESID 77 (V): N 120.392 120.392 119.615 0.777 RESID 77 (V): HA 3.743 3.743 3.598 0.145 RESID 77 (V): C 179.291 179.291 178.158 1.133 RESID 77 (V): CA 66.413 66.413 66.059 0.354 RESID 77 (V): CB 32.432 32.432 31.690 0.742 RESID 77 (V): H 8.211 8.211 8.391 -0.180 RESID 78 (G): N 109.996 109.996 106.788 3.208 RESID 78 (G): C 176.722 176.722 175.711 1.011 RESID 78 (G): CA 48.073 48.073 46.945 1.128 RESID 78 (G): H 9.230 9.230 8.653 0.577 RESID 79 (R): N 121.556 121.556 120.994 0.562 RESID 79 (R): HA 4.185 4.185 4.133 0.052 RESID 79 (R): C 180.549 180.549 178.013 2.536 RESID 79 (R): CA 59.337 59.337 58.539 0.798 RESID 79 (R): CB 29.764 29.764 30.382 -0.618 RESID 79 (R): H 8.932 8.932 8.420 0.512 RESID 80 (E): N 119.918 119.918 118.593 1.325 RESID 80 (E): HA 4.155 4.155 4.258 -0.103 RESID 80 (E): C 177.361 177.361 177.763 -0.402 RESID 80 (E): CA 59.103 59.103 58.218 0.886 RESID 80 (E): CB 29.867 29.867 29.938 -0.070 RESID 80 (E): H 7.995 7.995 7.748 0.247 RESID 81 (N): N 114.100 114.100 116.761 -2.661 RESID 81 (N): HA 4.827 4.827 4.785 0.042 RESID 81 (N): C 173.323 173.323 174.018 -0.695 RESID 81 (N): CA 53.843 53.843 52.158 1.685 RESID 81 (N): CB 39.797 39.797 38.318 1.479 RESID 81 (N): H 7.745 7.745 8.030 -0.285 RESID 82 (R): N 116.935 116.935 113.099 3.836 RESID 82 (R): HA 4.040 4.040 3.946 0.094 RESID 82 (R): C 175.855 175.855 175.258 0.597 RESID 82 (R): CA 57.010 57.010 56.829 0.181 RESID 82 (R): CB 26.741 26.741 26.777 -0.036 RESID 82 (R): H 7.844 7.844 7.606 0.238 RESID 83 (E): N 118.693 118.693 120.473 -1.780 RESID 83 (E): HA 4.152 4.152 4.236 -0.084 RESID 83 (E): C 175.359 175.359 176.693 -1.334 RESID 83 (E): CA 56.058 56.058 55.837 0.221 RESID 83 (E): CB 30.757 30.757 30.853 -0.096 RESID 83 (E): H 8.500 8.500 7.930 0.570 RESID 84 (D): N 122.634 122.634 121.934 0.700 RESID 84 (D): HA 4.413 4.413 4.341 0.072 RESID 84 (D): C 178.282 178.282 177.100 1.182 RESID 84 (D): CA 55.170 55.170 55.166 0.004 RESID 84 (D): CB 42.922 42.922 41.277 1.645 RESID 84 (D): H 8.688 8.688 8.559 0.129 RESID 85 (Y): N 126.492 126.492 124.815 1.677 RESID 85 (Y): HA 4.319 4.319 4.415 -0.096 RESID 85 (Y): C 177.239 177.239 176.991 0.248 RESID 85 (Y): CA 60.059 60.059 59.663 0.396 RESID 85 (Y): CB 37.482 37.482 37.930 -0.448 RESID 85 (Y): H 8.028 8.028 8.118 -0.090 RESID 86 (R): N 121.266 121.266 120.402 0.864 RESID 86 (R): HA 3.659 3.659 4.277 -0.618 RESID 86 (R): C 180.383 180.383 179.413 0.970 RESID 86 (R): CA 59.255 59.255 59.550 -0.294 RESID 86 (R): CB 29.453 29.453 29.219 0.234 RESID 86 (R): H 8.143 8.143 8.023 0.120 RESID 87 (Q): N 117.112 117.112 120.325 -3.213 RESID 87 (Q): HA 4.200 4.200 4.164 0.036 RESID 87 (Q): C 179.575 179.575 178.025 1.550 RESID 87 (Q): CA 57.661 57.661 58.305 -0.644 RESID 87 (Q): CB 28.787 28.787 27.916 0.871 RESID 87 (Q): H 7.778 7.778 8.813 -1.035 RESID 88 (I): N 121.842 121.842 120.492 1.350 RESID 88 (I): HA 3.446 3.446 3.694 -0.248 RESID 88 (I): C 178.069 178.069 177.882 0.187 RESID 88 (I): CA 64.830 64.830 65.191 -0.361 RESID 88 (I): CB 36.994 36.994 37.844 -0.850 RESID 88 (I): H 7.240 7.240 7.748 -0.508 RESID 89 (A): N 120.560 120.560 122.460 -1.900 RESID 89 (A): HA 4.355 4.355 4.397 -0.042 RESID 89 (A): C 182.001 182.001 180.146 1.855 RESID 89 (A): CA 56.408 56.408 55.636 0.772 RESID 89 (A): CB 20.312 20.312 18.411 1.901 RESID 89 (A): H 8.583 8.583 8.645 -0.062 RESID 90 (K): N 120.302 120.302 118.355 1.947 RESID 90 (K): HA 4.165 4.165 4.156 0.009 RESID 90 (K): C 178.884 178.884 178.644 0.240 RESID 90 (K): CA 59.523 59.523 57.857 1.666 RESID 90 (K): CB 32.805 32.805 31.628 1.177 RESID 90 (K): H 7.604 7.604 7.767 -0.163 RESID 91 (A): N 124.336 124.336 124.141 0.195 RESID 91 (A): HA 4.183 4.183 3.984 0.199 RESID 91 (A): C 179.770 179.770 179.136 0.634 RESID 91 (A): CA 55.520 55.520 55.051 0.469 RESID 91 (A): CB 17.816 17.816 18.238 -0.422 RESID 91 (A): H 7.595 7.595 8.167 -0.572 RESID 92 (Y): N 115.829 115.829 119.317 -3.488 RESID 92 (Y): HA 4.571 4.571 4.137 0.434 RESID 92 (Y): C 178.689 178.689 178.127 0.562 RESID 92 (Y): CA 61.813 61.813 61.777 0.036 RESID 92 (Y): CB 38.578 38.578 37.830 0.748 RESID 92 (Y): H 7.915 7.915 8.446 -0.531 RESID 93 (A): N 120.944 120.944 120.845 0.099 RESID 93 (A): HA 4.185 4.185 4.227 -0.042 RESID 93 (A): C 178.416 178.416 179.625 -1.209 RESID 93 (A): CA 55.950 55.950 55.843 0.107 RESID 93 (A): CB 18.002 18.002 18.378 -0.376 RESID 93 (A): H 8.221 8.221 8.697 -0.476 RESID 94 (R): N 119.009 119.009 118.186 0.823 RESID 94 (R): HA 4.047 4.047 3.995 0.052 RESID 94 (R): C 179.238 179.238 178.909 0.329 RESID 94 (R): CA 59.223 59.223 59.342 -0.119 RESID 94 (R): CB 27.950 27.950 30.022 -2.072 RESID 94 (R): H 7.999 7.999 7.462 0.537 RESID 95 (I): N 120.696 120.696 120.305 0.391 RESID 95 (I): HA 3.370 3.370 3.749 -0.379 RESID 95 (I): C 180.301 180.301 178.309 1.992 RESID 95 (I): CA 66.708 66.708 64.843 1.865 RESID 95 (I): CB 37.811 37.811 37.196 0.616 RESID 95 (I): H 7.833 7.833 8.393 -0.560 RESID 96 (G): N 108.871 108.871 107.453 1.418 RESID 96 (G): C 174.651 174.651 175.832 -1.181 RESID 96 (G): CA 48.910 48.910 47.304 1.606 RESID 96 (G): H 8.647 8.647 8.901 -0.254 RESID 97 (N): N 120.231 120.231 120.123 0.108 RESID 97 (N): HA 4.859 4.859 5.072 -0.213 RESID 97 (N): C 178.056 178.056 178.253 -0.197 RESID 97 (N): CA 55.334 55.334 54.856 0.478 RESID 97 (N): CB 37.739 37.739 38.745 -1.006 RESID 97 (N): H 9.392 9.392 8.421 0.971 RESID 98 (S): N 119.411 119.411 118.134 1.277 RESID 98 (S): HA 3.983 3.983 4.218 -0.235 RESID 98 (S): C 174.046 174.046 176.632 -2.586 RESID 98 (S): CA 62.700 62.700 62.402 0.298 RESID 98 (S): CB 62.675 62.675 63.023 -0.348 RESID 98 (S): H 8.485 8.485 8.521 -0.036 RESID 99 (Y): N 121.027 121.027 122.274 -1.247 RESID 99 (Y): HA 4.385 4.385 4.403 -0.018 RESID 99 (Y): C 178.606 178.606 178.126 0.480 RESID 99 (Y): CA 62.037 62.037 61.110 0.927 RESID 99 (Y): CB 37.277 37.277 38.004 -0.727 RESID 99 (Y): H 7.370 7.370 8.008 -0.638 RESID 100 (F): N 123.698 123.698 119.905 3.793 RESID 100 (F): HA 3.635 3.635 3.805 -0.170 RESID 100 (F): C 179.898 179.898 177.192 2.706 RESID 100 (F): CA 62.062 62.062 61.728 0.334 RESID 100 (F): CB 40.139 40.139 39.439 0.700 RESID 100 (F): H 9.013 9.013 8.675 0.338 RESID 101 (K): N 118.902 118.902 115.913 2.989 RESID 101 (K): HA 4.105 4.105 3.979 0.126 RESID 101 (K): C 177.609 177.609 177.721 -0.112 RESID 101 (K): CA 57.734 57.734 57.582 0.152 RESID 101 (K): CB 31.574 31.574 31.647 -0.073 RESID 101 (K): H 8.164 8.164 8.096 0.068 RESID 102 (E): N 115.711 115.711 117.474 -1.763 RESID 102 (E): HA 4.272 4.272 4.071 0.201 RESID 102 (E): C 174.433 174.433 176.213 -1.780 RESID 102 (E): CA 56.337 56.337 56.465 -0.128 RESID 102 (E): CB 31.222 31.222 30.164 1.058 RESID 102 (E): H 6.833 6.833 7.573 -0.740 RESID 103 (E): N 112.620 112.620 116.290 -3.670 RESID 103 (E): HA 2.649 2.649 3.293 -0.644 RESID 103 (E): C 174.956 174.956 174.805 0.151 RESID 103 (E): CA 57.082 57.082 57.109 -0.027 RESID 103 (E): CB 26.081 26.081 28.636 -2.555 RESID 103 (E): H 7.640 7.640 7.396 0.244 RESID 104 (K): N 121.427 121.427 120.517 0.910 RESID 104 (K): HA 4.468 4.468 4.481 -0.013 RESID 104 (K): C 177.520 177.520 175.912 1.608 RESID 104 (K): CA 53.824 53.824 54.714 -0.890 RESID 104 (K): CB 30.922 30.922 31.391 -0.469 RESID 104 (K): H 7.772 7.772 8.181 -0.409 RESID 105 (Y): N 117.967 117.967 120.408 -2.441 RESID 105 (Y): HA 3.947 3.947 4.196 -0.249 RESID 105 (Y): C 177.255 177.255 177.828 -0.573 RESID 105 (Y): CA 62.596 62.596 62.008 0.588 RESID 105 (Y): CB 38.484 38.484 38.231 0.253 RESID 105 (Y): H 6.795 6.795 7.673 -0.878 RESID 106 (K): N 119.458 119.458 119.502 -0.044 RESID 106 (K): HA 3.975 3.975 4.013 -0.037 RESID 106 (K): C 179.224 179.224 178.627 0.597 RESID 106 (K): CA 60.318 60.318 60.027 0.291 RESID 106 (K): CB 31.858 31.858 31.675 0.183 RESID 106 (K): H 8.743 8.743 8.436 0.307 RESID 107 (D): N 119.634 119.634 118.806 0.828 RESID 107 (D): HA 4.195 4.195 4.247 -0.052 RESID 107 (D): C 177.520 177.520 177.746 -0.226 RESID 107 (D): CA 57.196 57.196 57.116 0.080 RESID 107 (D): CB 39.787 39.787 40.256 -0.469 RESID 107 (D): H 7.483 7.483 7.554 -0.071 RESID 108 (A): N 120.467 120.467 123.953 -3.486 RESID 108 (A): HA 4.053 4.053 4.130 -0.077 RESID 108 (A): C 177.963 177.963 179.435 -1.472 RESID 108 (A): CA 56.058 56.058 55.214 0.844 RESID 108 (A): CB 17.795 17.795 18.702 -0.907 RESID 108 (A): H 8.039 8.039 8.119 -0.080 RESID 109 (I): N 116.973 116.973 118.063 -1.090 RESID 109 (I): HA 3.882 3.882 3.975 -0.093 RESID 109 (I): C 177.475 177.475 177.664 -0.189 RESID 109 (I): CA 65.947 65.947 65.924 0.023 RESID 109 (I): CB 39.394 39.394 37.766 1.628 RESID 109 (I): H 8.305 8.305 8.247 0.058 RESID 110 (H): N 119.014 119.014 120.985 -1.971 RESID 110 (H): HA 4.232 4.232 4.014 0.218 RESID 110 (H): C 178.494 178.494 177.158 1.336 RESID 110 (H): CA 59.968 59.968 60.700 -0.732 RESID 110 (H): CB 29.898 29.898 29.559 0.339 RESID 110 (H): H 7.644 7.644 7.543 0.101 RESID 111 (F): N 116.069 116.069 117.055 -0.986 RESID 111 (F): HA 3.947 3.947 4.293 -0.346 RESID 111 (F): C 178.919 178.919 178.090 0.829 RESID 111 (F): CA 63.889 63.889 61.371 2.518 RESID 111 (F): CB 38.742 38.742 38.741 0.001 RESID 111 (F): H 7.731 7.731 7.803 -0.072 RESID 112 (Y): N 122.350 122.350 120.017 2.333 RESID 112 (Y): HA 4.592 4.592 4.142 0.450 RESID 112 (Y): C 178.759 178.759 178.010 0.749 RESID 112 (Y): CA 58.696 58.696 60.183 -1.487 RESID 112 (Y): CB 36.262 36.262 37.809 -1.548 RESID 112 (Y): H 9.586 9.586 8.439 1.147 RESID 113 (N): N 118.773 118.773 116.689 2.084 RESID 113 (N): HA 4.536 4.536 4.385 0.151 RESID 113 (N): C 179.016 179.016 177.794 1.222 RESID 113 (N): CA 56.710 56.710 56.076 0.634 RESID 113 (N): CB 37.532 37.532 38.362 -0.830 RESID 113 (N): H 8.939 8.939 8.516 0.423 RESID 114 (K): N 121.153 121.153 118.316 2.837 RESID 114 (K): HA 3.761 3.761 3.777 -0.016 RESID 114 (K): C 178.601 178.601 178.013 0.588 RESID 114 (K): CA 59.409 59.409 58.746 0.663 RESID 114 (K): CB 30.541 30.541 31.330 -0.789 RESID 114 (K): H 7.343 7.343 7.570 -0.227 RESID 115 (S): N 112.124 112.124 116.116 -3.992 RESID 115 (S): HA 4.208 4.208 4.301 -0.093 RESID 115 (S): C 176.635 176.635 176.127 0.508 RESID 115 (S): CA 62.616 62.616 61.583 1.033 RESID 115 (S): CB 63.713 63.713 63.025 0.688 RESID 115 (S): H 8.017 8.017 7.840 0.177 RESID 116 (L): N 117.778 117.778 120.792 -3.014 RESID 116 (L): HA 4.151 4.151 4.059 0.092 RESID 116 (L): C 178.034 178.034 178.574 -0.540 RESID 116 (L): CA 57.010 57.010 56.972 0.038 RESID 116 (L): CB 42.114 42.114 40.712 1.402 RESID 116 (L): H 8.741 8.741 7.944 0.797 RESID 117 (A): N 119.035 119.035 120.657 -1.622 RESID 117 (A): HA 4.049 4.049 4.047 0.002 RESID 117 (A): C 179.291 179.291 179.480 -0.189 RESID 117 (A): CA 54.031 54.031 54.419 -0.389 RESID 117 (A): CB 18.189 18.189 18.496 -0.307 RESID 117 (A): H 7.657 7.657 7.477 0.180 RESID 118 (E): N 116.735 116.735 117.419 -0.684 RESID 118 (E): HA 4.352 4.352 4.213 0.139 RESID 118 (E): C 176.847 176.847 177.205 -0.358 RESID 118 (E): CA 57.641 57.641 57.717 -0.076 RESID 118 (E): CB 30.395 30.395 31.031 -0.636 RESID 118 (E): H 7.318 7.318 7.760 -0.442 RESID 119 (H): N 117.007 117.007 119.300 -2.293 RESID 119 (H): HA 4.792 4.792 4.850 -0.058 RESID 119 (H): C 172.886 172.886 173.492 -0.606 RESID 119 (H): CA 55.779 55.779 54.667 1.112 RESID 119 (H): CB 33.689 33.689 31.668 2.021 RESID 119 (H): H 8.399 8.399 8.592 -0.193 RESID 120 (R): N 130.659 130.659 127.487 3.172 RESID 120 (R): HA 4.152 4.152 4.230 -0.078 RESID 120 (R): C 175.063 175.063 175.022 0.041 RESID 120 (R): CA 57.827 57.827 57.121 0.706 RESID 120 (R): CB 29.737 29.737 30.127 -0.390 RESID 120 (R): H 8.806 8.806 8.796 0.010 RESID 121 (T): N 113.999 113.999 118.205 -4.206 RESID 121 (T): HA 4.787 4.787 4.742 0.045 RESID 121 (T): C 173.217 173.217 173.633 -0.416 RESID 121 (T): CA 57.638 57.638 57.865 -0.228 RESID 121 (T): CB 70.679 70.679 71.276 -0.597 RESID 121 (T): H 6.599 6.599 7.806 -1.207 RESID 122 (P): HA 4.256 4.256 4.151 0.105 RESID 122 (P): CA 64.809 64.809 65.449 -0.640 RESID 122 (P): CB 31.760 31.760 31.887 -0.127 RESID 123 (D): N 115.898 115.898 117.142 -1.244 RESID 123 (D): HA 4.292 4.292 4.423 -0.131 RESID 123 (D): C 178.477 178.477 178.142 0.335 RESID 123 (D): CA 56.844 56.844 57.127 -0.283 RESID 123 (D): CB 40.159 40.159 40.658 -0.499 RESID 123 (D): H 8.642 8.642 8.695 -0.053 RESID 124 (V): N 119.650 119.650 119.320 0.330 RESID 124 (V): HA 3.332 3.332 3.427 -0.095 RESID 124 (V): C 177.166 177.166 177.509 -0.343 RESID 124 (V): CA 66.133 66.133 65.759 0.374 RESID 124 (V): CB 31.129 31.129 31.691 -0.562 RESID 124 (V): H 7.045 7.045 7.282 -0.237 RESID 125 (L): N 121.626 121.626 120.950 0.676 RESID 125 (L): HA 3.927 3.927 3.876 0.051 RESID 125 (L): C 178.548 178.548 177.984 0.564 RESID 125 (L): CA 58.671 58.671 58.444 0.227 RESID 125 (L): CB 41.866 41.866 41.798 0.068 RESID 125 (L): H 7.547 7.547 8.177 -0.630 RESID 126 (K): N 117.377 117.377 118.901 -1.524 RESID 126 (K): HA 4.014 4.014 3.902 0.112 RESID 126 (K): C 179.345 179.345 179.036 0.309 RESID 126 (K): CA 59.462 59.462 59.353 0.109 RESID 126 (K): CB 32.367 32.367 32.003 0.364 RESID 126 (K): H 7.795 7.795 8.191 -0.396 RESID 127 (K): N 119.985 119.985 119.038 0.947 RESID 127 (K): HA 3.903 3.903 3.947 -0.044 RESID 127 (K): C 177.910 177.910 178.322 -0.412 RESID 127 (K): CA 58.127 58.127 57.825 0.302 RESID 127 (K): CB 31.595 31.595 31.464 0.131 RESID 127 (K): H 7.342 7.342 8.125 -0.783 RESID 128 (C): N 119.772 119.772 119.848 -0.076 RESID 128 (C): HA 4.071 4.071 4.050 0.021 RESID 128 (C): C 176.718 176.718 176.500 0.218 RESID 128 (C): CA 63.133 63.133 62.631 0.502 RESID 128 (C): CB 26.288 26.288 27.456 -1.168 RESID 128 (C): H 8.271 8.271 8.201 0.070 RESID 129 (Q): N 117.454 117.454 117.845 -0.391 RESID 129 (Q): HA 4.163 4.163 3.974 0.190 RESID 129 (Q): C 179.492 179.492 178.357 1.135 RESID 129 (Q): CA 59.037 59.037 58.712 0.325 RESID 129 (Q): CB 28.057 28.057 28.424 -0.367 RESID 129 (Q): H 8.277 8.277 8.111 0.166 RESID 130 (Q): N 120.672 120.672 120.579 0.093 RESID 130 (Q): HA 4.124 4.124 3.996 0.128 RESID 130 (Q): C 178.388 178.388 178.018 0.370 RESID 130 (Q): CA 59.130 59.130 59.278 -0.148 RESID 130 (Q): CB 28.336 28.336 28.703 -0.367 RESID 130 (Q): H 8.209 8.209 7.623 0.586 RESID 131 (A): N 121.550 121.550 122.168 -0.618 RESID 131 (A): HA 4.022 4.022 4.055 -0.033 RESID 131 (A): C 178.280 178.280 179.410 -1.130 RESID 131 (A): CA 55.499 55.499 55.791 -0.292 RESID 131 (A): CB 18.589 18.589 18.949 -0.360 RESID 131 (A): H 8.488 8.488 8.147 0.341 RESID 132 (E): N 116.853 116.853 117.892 -1.039 RESID 132 (E): HA 3.882 3.882 4.010 -0.128 RESID 132 (E): C 178.937 178.937 179.047 -0.110 RESID 132 (E): CA 59.803 59.803 59.327 0.476 RESID 132 (E): CB 30.321 30.321 29.322 0.999 RESID 132 (E): H 8.516 8.516 8.060 0.456 RESID 133 (K): N 120.138 120.138 119.786 0.352 RESID 133 (K): HA 3.994 3.994 4.101 -0.107 RESID 133 (K): C 178.618 178.618 178.782 -0.164 RESID 133 (K): CA 59.503 59.503 58.842 0.661 RESID 133 (K): CB 32.412 32.412 32.344 0.068 RESID 133 (K): H 7.867 7.867 7.624 0.243 RESID 134 (I): N 119.746 119.746 121.811 -2.065 RESID 134 (I): HA 3.612 3.612 3.775 -0.163 RESID 134 (I): C 178.884 178.884 178.329 0.555 RESID 134 (I): CA 64.902 64.902 64.825 0.077 RESID 134 (I): CB 38.204 38.204 37.557 0.647 RESID 134 (I): H 7.747 7.747 8.316 -0.569 RESID 135 (L): N 119.242 119.242 119.814 -0.572 RESID 135 (L): HA 4.007 4.007 3.844 0.163 RESID 135 (L): C 179.471 179.471 178.388 1.083 RESID 135 (L): CA 57.661 57.661 58.026 -0.366 RESID 135 (L): CB 42.304 42.304 41.679 0.625 RESID 135 (L): H 7.735 7.735 8.191 -0.457 RESID 136 (K): N 117.964 117.964 119.757 -1.793 RESID 136 (K): HA 4.161 4.161 4.192 -0.031 RESID 136 (K): C 178.246 178.246 178.408 -0.162 RESID 136 (K): CA 58.119 58.119 58.189 -0.070 RESID 136 (K): CB 32.440 32.440 31.968 0.472 RESID 136 (K): H 7.810 7.810 7.554 0.256 RESID 137 (E): N 117.818 117.818 118.386 -0.568 RESID 137 (E): HA 4.245 4.245 4.121 0.124 RESID 137 (E): C 177.095 177.095 178.372 -1.277 RESID 137 (E): CA 57.482 57.482 58.349 -0.867 RESID 137 (E): CB 29.640 29.640 29.878 -0.238 RESID 137 (E): H 7.793 7.793 7.859 -0.066 RESID 138 (Q): N 118.229 118.229 117.007 1.222 RESID 138 (Q): HA 4.403 4.403 4.281 0.122 RESID 138 (Q): C 175.413 175.413 176.325 -0.912 RESID 138 (Q): CA 55.986 55.986 56.667 -0.681 RESID 138 (Q): CB 29.498 29.498 29.109 0.389 RESID 138 (Q): H 7.737 7.737 7.697 0.040 N HA C CA CB H RESID 11 (K): -0.876 0.068 0.450 0.413 0.641 -0.778 RESID 12 (K): 0.590 -0.011 0.510 0.725 0.672 0.255 RESID 13 (Q): 0.820 0.020 0.637 0.348 -0.112 0.686 RESID 14 (A): -0.299 -0.135 -0.762 0.612 0.652 -0.079 RESID 15 (L): -1.643 0.266 0.899 0.194 0.472 0.074 RESID 16 (K): -0.015 0.197 0.700 -0.130 -0.185 -0.082 RESID 17 (E): -0.285 0.008 0.146 0.480 -0.503 -0.458 RESID 18 (K): -0.147 -0.192 -0.731 0.312 -1.233 0.419 RESID 19 (E): -0.112 -0.005 0.439 0.385 -0.031 -0.194 RESID 20 (L): 0.424 0.028 2.172 0.234 -0.406 -0.623 RESID 21 (G): 2.517 ----- -0.963 1.509 ----- 0.188 RESID 22 (N): 1.058 -0.117 0.663 -0.308 -1.516 0.700 RESID 23 (D): 1.066 0.033 0.648 0.600 0.080 -0.171 RESID 24 (A): 0.276 0.223 0.496 0.614 -1.284 0.084 RESID 25 (Y): 1.643 -0.074 1.710 -0.302 0.520 0.677 RESID 26 (K): 4.518 -0.115 0.838 1.171 0.047 0.483 RESID 27 (K): 0.293 -0.090 -0.602 0.856 -0.175 -0.118 RESID 28 (K): -2.043 -0.001 -0.639 0.008 -1.927 0.549 RESID 29 (D): -0.611 0.077 1.151 -0.467 -1.223 0.059 RESID 30 (F): -0.249 0.079 -0.030 -1.863 -1.140 -0.239 RESID 31 (D): -0.433 0.023 0.557 -0.547 -0.439 -0.009 RESID 32 (T): 1.889 -0.210 -0.437 -0.191 -1.442 -0.312 RESID 33 (A): -3.014 -0.181 -1.292 1.101 -0.208 -0.477 RESID 34 (L): -3.725 -0.218 -0.893 0.677 0.573 -0.535 RESID 35 (K): -2.175 0.112 1.138 0.576 0.052 -0.655 RESID 36 (H): -0.924 0.012 -0.052 0.404 -1.757 -0.314 RESID 37 (Y): -1.994 0.343 0.150 -1.832 0.001 0.002 RESID 38 (D): 0.678 -0.308 -0.113 0.784 -0.083 0.505 RESID 39 (K): 0.411 0.115 -0.243 -0.667 -0.886 -0.384 RESID 40 (A): 0.106 -0.219 -1.487 0.443 -1.601 -0.189 RESID 41 (K): -3.815 -0.479 -0.734 -0.546 -0.478 -0.408 RESID 42 (E): -2.010 -0.212 0.683 -0.355 0.551 -0.302 RESID 43 (L): 0.644 -0.133 -0.008 -0.029 0.830 0.199 RESID 44 (D): -2.208 0.114 -1.160 -0.469 -0.912 -0.281 RESID 45 (P): ----- 0.300 0.975 0.634 0.045 ----- RESID 46 (T): 0.857 -0.028 -1.611 1.095 1.178 -0.176 RESID 47 (N): -0.312 0.203 1.153 -1.118 -0.111 -0.440 RESID 48 (M): 6.468 -0.596 -0.502 0.496 0.543 1.192 RESID 49 (T): -0.344 0.013 -0.262 -0.309 -0.141 0.204 RESID 50 (Y): 1.145 0.236 -1.267 -1.147 -0.684 -1.570 RESID 51 (I): -1.680 0.295 1.189 -0.623 0.546 -0.099 RESID 52 (T): -2.185 -0.122 1.228 -0.092 -0.495 0.239 RESID 53 (N): 1.097 0.147 0.077 0.199 -1.776 -0.202 RESID 54 (Q): -2.030 -0.002 0.036 0.858 0.898 -0.626 RESID 55 (A): -1.363 -0.011 0.011 0.674 1.148 0.021 RESID 56 (A): -0.837 -0.074 0.088 0.500 -0.353 0.081 RESID 57 (V): -1.334 -0.625 -0.565 1.541 -0.254 -0.293 RESID 58 (Y): -3.199 -0.083 -0.741 2.069 -0.568 -0.416 RESID 59 (F): 0.373 -0.035 1.356 0.566 -0.553 -0.017 RESID 60 (E): 3.492 0.014 0.688 0.887 0.034 0.286 RESID 61 (K): -1.136 0.021 -1.142 -0.198 -0.244 -0.486 RESID 62 (G): 0.528 ----- -0.653 0.150 ----- -0.265 RESID 63 (D): -1.369 -0.051 0.087 -1.204 -0.578 -0.220 RESID 64 (Y): -0.908 -0.230 0.865 0.696 -0.837 -0.556 RESID 65 (N): -0.978 -0.056 0.315 1.238 -0.021 0.700 RESID 66 (K): 0.008 0.015 -0.077 -0.865 0.194 -1.177 RESID 67 (C): -1.594 -0.036 -0.656 -0.469 -0.970 0.103 RESID 68 (R): -2.870 0.274 -0.557 0.147 0.064 0.492 RESID 69 (E): 0.013 0.037 0.987 -0.086 0.213 0.032 RESID 70 (L): 0.467 -0.047 -0.014 0.124 -0.113 -0.286 RESID 71 (C): -0.624 -0.014 -0.185 2.655 2.106 -0.123 RESID 72 (E): -2.845 0.118 1.087 1.037 0.328 0.579 RESID 73 (K): 0.534 0.197 -0.395 -0.866 -0.623 0.281 RESID 74 (A): -1.423 -0.143 -0.649 0.162 0.243 0.526 RESID 75 (I): -0.457 -0.152 -0.890 0.290 0.810 -0.506 RESID 76 (E): -1.188 0.143 0.588 0.140 -0.039 -0.605 RESID 77 (V): 0.777 0.145 1.133 0.354 0.742 -0.180 RESID 78 (G): 3.208 ----- 1.011 1.128 ----- 0.577 RESID 79 (R): 0.562 0.052 2.536 0.798 -0.618 0.512 RESID 80 (E): 1.325 -0.103 -0.402 0.886 -0.070 0.247 RESID 81 (N): -2.661 0.042 -0.695 1.685 1.479 -0.285 RESID 82 (R): 3.836 0.094 0.597 0.181 -0.036 0.238 RESID 83 (E): -1.780 -0.084 -1.334 0.221 -0.096 0.570 RESID 84 (D): 0.700 0.072 1.182 0.004 1.645 0.129 RESID 85 (Y): 1.677 -0.096 0.248 0.396 -0.448 -0.090 RESID 86 (R): 0.864 -0.618 0.970 -0.294 0.234 0.120 RESID 87 (Q): -3.213 0.036 1.550 -0.644 0.871 -1.035 RESID 88 (I): 1.350 -0.248 0.187 -0.361 -0.850 -0.508 RESID 89 (A): -1.900 -0.042 1.855 0.772 1.901 -0.062 RESID 90 (K): 1.947 0.009 0.240 1.666 1.177 -0.163 RESID 91 (A): 0.195 0.199 0.634 0.469 -0.422 -0.572 RESID 92 (Y): -3.488 0.434 0.562 0.036 0.748 -0.531 RESID 93 (A): 0.099 -0.042 -1.209 0.107 -0.376 -0.476 RESID 94 (R): 0.823 0.052 0.329 -0.119 -2.072 0.537 RESID 95 (I): 0.391 -0.379 1.992 1.865 0.616 -0.560 RESID 96 (G): 1.418 ----- -1.181 1.606 ----- -0.254 RESID 97 (N): 0.108 -0.213 -0.197 0.478 -1.006 0.971 RESID 98 (S): 1.277 -0.235 -2.586 0.298 -0.348 -0.036 RESID 99 (Y): -1.247 -0.018 0.480 0.927 -0.727 -0.638 RESID 100 (F): 3.793 -0.170 2.706 0.334 0.700 0.338 RESID 101 (K): 2.989 0.126 -0.112 0.152 -0.073 0.068 RESID 102 (E): -1.763 0.201 -1.780 -0.128 1.058 -0.740 RESID 103 (E): -3.670 -0.644 0.151 -0.027 -2.555 0.244 RESID 104 (K): 0.910 -0.013 1.608 -0.890 -0.469 -0.409 RESID 105 (Y): -2.441 -0.249 -0.573 0.588 0.253 -0.878 RESID 106 (K): -0.044 -0.037 0.597 0.291 0.183 0.307 RESID 107 (D): 0.828 -0.052 -0.226 0.080 -0.469 -0.071 RESID 108 (A): -3.486 -0.077 -1.472 0.844 -0.907 -0.080 RESID 109 (I): -1.090 -0.093 -0.189 0.023 1.628 0.058 RESID 110 (H): -1.971 0.218 1.336 -0.732 0.339 0.101 RESID 111 (F): -0.986 -0.346 0.829 2.518 0.001 -0.072 RESID 112 (Y): 2.333 0.450 0.749 -1.487 -1.548 1.147 RESID 113 (N): 2.084 0.151 1.222 0.634 -0.830 0.423 RESID 114 (K): 2.837 -0.016 0.588 0.663 -0.789 -0.227 RESID 115 (S): -3.992 -0.093 0.508 1.033 0.688 0.177 RESID 116 (L): -3.014 0.092 -0.540 0.038 1.402 0.797 RESID 117 (A): -1.622 0.002 -0.189 -0.389 -0.307 0.180 RESID 118 (E): -0.684 0.139 -0.358 -0.076 -0.636 -0.442 RESID 119 (H): -2.293 -0.058 -0.606 1.112 2.021 -0.193 RESID 120 (R): 3.172 -0.078 0.041 0.706 -0.390 0.010 RESID 121 (T): -4.206 0.045 -0.416 -0.228 -0.597 -1.207 RESID 122 (P): ----- 0.105 ----- -0.640 -0.127 ----- RESID 123 (D): -1.244 -0.131 0.335 -0.283 -0.499 -0.053 RESID 124 (V): 0.330 -0.095 -0.343 0.374 -0.562 -0.237 RESID 125 (L): 0.676 0.051 0.564 0.227 0.068 -0.630 RESID 126 (K): -1.524 0.112 0.309 0.109 0.364 -0.396 RESID 127 (K): 0.947 -0.044 -0.412 0.302 0.131 -0.783 RESID 128 (C): -0.076 0.021 0.218 0.502 -1.168 0.070 RESID 129 (Q): -0.391 0.190 1.135 0.325 -0.367 0.166 RESID 130 (Q): 0.093 0.128 0.370 -0.148 -0.367 0.586 RESID 131 (A): -0.618 -0.033 -1.130 -0.292 -0.360 0.341 RESID 132 (E): -1.039 -0.128 -0.110 0.476 0.999 0.456 RESID 133 (K): 0.352 -0.107 -0.164 0.661 0.068 0.243 RESID 134 (I): -2.065 -0.163 0.555 0.077 0.647 -0.569 RESID 135 (L): -0.572 0.163 1.083 -0.366 0.625 -0.457 RESID 136 (K): -1.793 -0.031 -0.162 -0.070 0.472 0.256 RESID 137 (E): -0.568 0.124 -1.277 -0.867 -0.238 -0.066 RESID 138 (Q): 1.222 0.122 -0.912 -0.681 0.389 0.040 DATA CS_STAT_INFO N RMS: 1.924 ppm Count: 127 Average Difference: 0.311 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 133 Average Difference: 0.013 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 128 Average Difference: -0.127 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 129 Average Difference: -0.249 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 125 Average Difference: 0.101 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 127 Average Difference: 0.066 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 120.829 -3.126 RESID 10 (N): HA 4.524 4.524 4.656 -0.132 RESID 10 (N): C 177.151 177.151 177.045 0.106 RESID 10 (N): CA 56.552 56.552 54.698 1.854 RESID 10 (N): CB 36.901 36.901 38.436 -1.535 RESID 10 (N): H 8.639 8.639 8.806 -0.167 RESID 11 (K): N 119.205 119.205 121.311 -2.106 RESID 11 (K): HA 4.059 4.059 3.990 0.069 RESID 11 (K): C 178.916 178.916 178.552 0.364 RESID 11 (K): CA 60.061 60.061 59.848 0.213 RESID 11 (K): CB 32.691 32.691 32.021 0.670 RESID 11 (K): H 7.559 7.559 8.370 -0.811 RESID 12 (K): N 119.881 119.881 118.629 1.252 RESID 12 (K): HA 4.055 4.055 4.091 -0.036 RESID 12 (K): C 179.607 179.607 178.824 0.783 RESID 12 (K): CA 59.430 59.430 58.692 0.738 RESID 12 (K): CB 32.412 32.412 31.958 0.454 RESID 12 (K): H 7.907 7.907 7.880 0.027 RESID 13 (Q): N 119.409 119.409 119.346 0.063 RESID 13 (Q): HA 4.104 4.104 4.002 0.102 RESID 13 (Q): C 178.532 178.532 177.689 0.843 RESID 13 (Q): CA 58.458 58.458 58.883 -0.425 RESID 13 (Q): CB 28.259 28.259 28.621 -0.362 RESID 13 (Q): H 8.338 8.338 7.682 0.656 RESID 14 (A): N 123.211 123.211 123.350 -0.139 RESID 14 (A): HA 3.772 3.772 3.810 -0.038 RESID 14 (A): C 178.458 178.458 178.863 -0.405 RESID 14 (A): CA 55.800 55.800 55.264 0.536 RESID 14 (A): CB 18.915 18.915 18.061 0.854 RESID 14 (A): H 8.327 8.327 8.476 -0.149 RESID 15 (L): N 117.307 117.307 119.490 -2.183 RESID 15 (L): HA 4.165 4.165 4.203 -0.038 RESID 15 (L): C 179.730 179.730 178.436 1.294 RESID 15 (L): CA 57.941 57.941 58.014 -0.073 RESID 15 (L): CB 42.085 42.085 41.142 0.943 RESID 15 (L): H 7.655 7.655 7.594 0.061 RESID 16 (K): N 119.952 119.952 120.096 -0.144 RESID 16 (K): HA 4.111 4.111 4.140 -0.029 RESID 16 (K): C 179.415 179.415 178.716 0.699 RESID 16 (K): CA 58.944 58.944 59.452 -0.508 RESID 16 (K): CB 31.595 31.595 32.286 -0.691 RESID 16 (K): H 7.367 7.367 7.430 -0.063 RESID 17 (E): N 119.005 119.005 119.207 -0.202 RESID 17 (E): HA 3.975 3.975 3.947 0.028 RESID 17 (E): C 179.079 179.079 178.903 0.176 RESID 17 (E): CA 59.337 59.337 58.739 0.598 RESID 17 (E): CB 28.601 28.601 28.947 -0.346 RESID 17 (E): H 7.980 7.980 8.313 -0.333 RESID 18 (K): N 120.489 120.489 120.446 0.043 RESID 18 (K): HA 3.783 3.783 3.762 0.021 RESID 18 (K): C 178.069 178.069 178.687 -0.618 RESID 18 (K): CA 60.251 60.251 59.933 0.318 RESID 18 (K): CB 31.055 31.055 32.499 -1.444 RESID 18 (K): H 8.613 8.613 8.217 0.396 RESID 19 (E): N 119.479 119.479 119.848 -0.369 RESID 19 (E): HA 4.087 4.087 3.974 0.113 RESID 19 (E): C 179.398 179.398 178.897 0.501 RESID 19 (E): CA 59.448 59.448 59.355 0.093 RESID 19 (E): CB 29.267 29.267 29.555 -0.288 RESID 19 (E): H 7.922 7.922 7.669 0.253 RESID 20 (L): N 120.554 120.554 120.137 0.417 RESID 20 (L): HA 3.904 3.904 3.822 0.082 RESID 20 (L): C 181.275 181.275 179.139 2.136 RESID 20 (L): CA 57.742 57.742 57.638 0.104 RESID 20 (L): CB 40.112 40.112 40.420 -0.309 RESID 20 (L): H 7.863 7.863 8.551 -0.688 RESID 21 (G): N 109.231 109.231 106.829 2.402 RESID 21 (G): C 174.385 174.385 175.587 -1.202 RESID 21 (G): CA 48.076 48.076 46.787 1.289 RESID 21 (G): H 8.665 8.665 8.361 0.304 RESID 22 (N): N 122.002 122.002 120.302 1.700 RESID 22 (N): HA 4.626 4.626 4.465 0.161 RESID 22 (N): C 177.991 177.991 176.979 1.012 RESID 22 (N): CA 55.520 55.520 56.398 -0.878 RESID 22 (N): CB 37.460 37.460 38.599 -1.139 RESID 22 (N): H 9.024 9.024 7.824 1.200 RESID 23 (D): N 121.793 121.793 120.405 1.388 RESID 23 (D): HA 4.415 4.415 4.396 0.019 RESID 23 (D): C 178.140 178.140 178.038 0.102 RESID 23 (D): CA 57.755 57.755 57.432 0.323 RESID 23 (D): CB 40.997 40.997 40.927 0.070 RESID 23 (D): H 8.195 8.195 8.300 -0.105 RESID 24 (A): N 121.170 121.170 121.951 -0.781 RESID 24 (A): HA 4.195 4.195 4.025 0.170 RESID 24 (A): C 179.327 179.327 179.152 0.175 RESID 24 (A): CA 55.091 55.091 54.680 0.411 RESID 24 (A): CB 17.389 17.389 18.186 -0.796 RESID 24 (A): H 7.467 7.467 7.649 -0.182 RESID 25 (Y): N 121.325 121.325 119.646 1.679 RESID 25 (Y): HA 3.831 3.831 3.883 -0.052 RESID 25 (Y): C 179.867 179.867 178.151 1.716 RESID 25 (Y): CA 61.572 61.572 61.966 -0.394 RESID 25 (Y): CB 39.214 39.214 38.645 0.569 RESID 25 (Y): H 9.096 9.096 8.594 0.502 RESID 26 (K): N 120.929 120.929 118.119 2.810 RESID 26 (K): HA 3.994 3.994 4.125 -0.131 RESID 26 (K): C 177.839 177.839 177.085 0.754 RESID 26 (K): CA 59.247 59.247 58.416 0.831 RESID 26 (K): CB 32.440 32.440 32.559 -0.119 RESID 26 (K): H 8.366 8.366 7.872 0.494 RESID 27 (K): N 117.106 117.106 118.038 -0.932 RESID 27 (K): HA 4.232 4.232 4.299 -0.067 RESID 27 (K): C 175.324 175.324 175.241 0.083 RESID 27 (K): CA 56.265 56.265 55.754 0.511 RESID 27 (K): CB 32.526 32.526 32.283 0.243 RESID 27 (K): H 7.177 7.177 7.297 -0.120 RESID 28 (K): N 113.543 113.543 115.174 -1.631 RESID 28 (K): HA 2.681 2.681 2.770 -0.089 RESID 28 (K): C 174.474 174.474 175.005 -0.531 RESID 28 (K): CA 56.903 56.903 57.490 -0.587 RESID 28 (K): CB 28.111 28.111 30.320 -2.209 RESID 28 (K): H 7.723 7.723 7.429 0.294 RESID 29 (D): N 119.251 119.251 119.984 -0.733 RESID 29 (D): HA 4.797 4.797 4.714 0.083 RESID 29 (D): C 177.042 177.042 175.905 1.137 RESID 29 (D): CA 51.142 51.142 51.886 -0.744 RESID 29 (D): CB 38.331 38.331 39.448 -1.117 RESID 29 (D): H 7.992 7.992 7.853 0.139 RESID 30 (F): N 120.112 120.112 120.730 -0.618 RESID 30 (F): HA 4.255 4.255 4.172 0.083 RESID 30 (F): C 177.308 177.308 177.292 0.016 RESID 30 (F): CA 60.132 60.132 61.530 -1.398 RESID 30 (F): CB 37.682 37.682 38.715 -1.033 RESID 30 (F): H 7.265 7.265 7.584 -0.319 RESID 31 (D): N 119.332 119.332 120.844 -1.512 RESID 31 (D): HA 4.466 4.466 4.395 0.071 RESID 31 (D): C 179.221 179.221 178.587 0.634 RESID 31 (D): CA 57.756 57.756 57.996 -0.240 RESID 31 (D): CB 39.998 39.998 40.247 -0.249 RESID 31 (D): H 8.665 8.665 8.435 0.230 RESID 32 (T): N 118.678 118.678 117.370 1.308 RESID 32 (T): HA 3.793 3.793 4.025 -0.232 RESID 32 (T): C 175.714 175.714 176.134 -0.420 RESID 32 (T): CA 65.831 65.831 66.322 -0.491 RESID 32 (T): CB 67.220 67.220 68.560 -1.340 RESID 32 (T): H 7.344 7.344 8.189 -0.845 RESID 33 (A): N 123.065 123.065 125.967 -2.902 RESID 33 (A): HA 3.894 3.894 4.280 -0.386 RESID 33 (A): C 178.029 178.029 179.335 -1.306 RESID 33 (A): CA 56.260 56.260 55.217 1.043 RESID 33 (A): CB 18.047 18.047 18.453 -0.406 RESID 33 (A): H 8.030 8.030 8.563 -0.533 RESID 34 (L): N 114.841 114.841 118.718 -3.877 RESID 34 (L): HA 3.999 3.999 4.215 -0.216 RESID 34 (L): C 178.161 178.161 178.944 -0.783 RESID 34 (L): CA 58.525 58.525 57.781 0.744 RESID 34 (L): CB 42.114 42.114 41.439 0.675 RESID 34 (L): H 8.137 8.137 8.411 -0.274 RESID 35 (K): N 118.138 118.138 120.504 -2.366 RESID 35 (K): HA 4.054 4.054 3.941 0.113 RESID 35 (K): C 180.071 180.071 179.089 0.982 RESID 35 (K): CA 59.562 59.562 59.127 0.436 RESID 35 (K): CB 31.857 31.857 31.857 0.000 RESID 35 (K): H 7.282 7.282 8.144 -0.862 RESID 36 (H): N 118.114 118.114 119.055 -0.941 RESID 36 (H): HA 4.476 4.476 4.430 0.046 RESID 36 (H): C 177.998 177.998 177.948 0.050 RESID 36 (H): CA 59.763 59.763 59.524 0.239 RESID 36 (H): CB 28.203 28.203 29.931 -1.728 RESID 36 (H): H 7.441 7.441 7.862 -0.421 RESID 37 (Y): N 118.564 118.564 120.937 -2.373 RESID 37 (Y): HA 4.526 4.526 4.167 0.359 RESID 37 (Y): C 178.102 178.102 178.112 -0.010 RESID 37 (Y): CA 58.850 58.850 61.285 -2.435 RESID 37 (Y): CB 37.550 37.550 37.711 -0.161 RESID 37 (Y): H 8.687 8.687 8.467 0.220 RESID 38 (D): N 119.837 119.837 118.222 1.615 RESID 38 (D): HA 4.466 4.466 4.368 0.098 RESID 38 (D): C 178.674 178.674 178.506 0.168 RESID 38 (D): CA 57.648 57.648 57.941 -0.293 RESID 38 (D): CB 40.916 40.916 40.719 0.196 RESID 38 (D): H 8.889 8.889 8.626 0.263 RESID 39 (K): N 120.361 120.361 120.296 0.065 RESID 39 (K): HA 4.135 4.135 4.040 0.095 RESID 39 (K): C 178.441 178.441 178.586 -0.145 RESID 39 (K): CA 58.144 58.144 58.611 -0.467 RESID 39 (K): CB 31.169 31.169 32.059 -0.890 RESID 39 (K): H 7.491 7.491 7.729 -0.238 RESID 40 (A): N 121.644 121.644 121.020 0.624 RESID 40 (A): HA 3.651 3.651 3.753 -0.102 RESID 40 (A): C 177.643 177.643 178.900 -1.257 RESID 40 (A): CA 55.836 55.836 55.279 0.557 RESID 40 (A): CB 16.420 16.420 17.828 -1.408 RESID 40 (A): H 8.268 8.268 8.502 -0.234 RESID 41 (K): N 116.080 116.080 118.581 -2.501 RESID 41 (K): HA 4.185 4.185 4.385 -0.200 RESID 41 (K): C 177.820 177.820 178.166 -0.346 RESID 41 (K): CA 58.598 58.598 58.901 -0.303 RESID 41 (K): CB 32.158 32.158 32.586 -0.428 RESID 41 (K): H 7.843 7.843 7.604 0.239 RESID 42 (E): N 117.455 117.455 117.550 -0.095 RESID 42 (E): HA 3.964 3.964 4.183 -0.219 RESID 42 (E): C 179.200 179.200 178.292 0.908 RESID 42 (E): CA 58.659 58.659 58.349 0.310 RESID 42 (E): CB 30.102 30.102 29.579 0.522 RESID 42 (E): H 7.648 7.648 7.692 -0.044 RESID 43 (L): N 118.635 118.635 119.313 -0.678 RESID 43 (L): HA 4.155 4.155 4.286 -0.131 RESID 43 (L): C 177.325 177.325 176.995 0.330 RESID 43 (L): CA 56.839 56.839 56.785 0.055 RESID 43 (L): CB 43.710 43.710 43.271 0.439 RESID 43 (L): H 7.896 7.896 7.671 0.225 RESID 44 (D): N 115.803 115.803 117.628 -1.825 RESID 44 (D): HA 5.126 5.126 5.050 0.076 RESID 44 (D): C 173.760 173.760 175.028 -1.268 RESID 44 (D): CA 51.218 51.218 51.611 -0.393 RESID 44 (D): CB 41.574 41.574 43.062 -1.488 RESID 44 (D): H 8.135 8.135 8.258 -0.123 RESID 45 (P): HA 4.942 4.942 4.573 0.369 RESID 45 (P): C 177.821 177.821 177.137 0.684 RESID 45 (P): CA 64.370 64.370 64.372 -0.002 RESID 45 (P): CB 32.727 32.727 32.208 0.520 RESID 46 (T): N 107.971 107.971 107.308 0.663 RESID 46 (T): HA 4.294 4.294 4.141 0.153 RESID 46 (T): C 172.614 172.614 174.904 -2.290 RESID 46 (T): CA 61.468 61.468 63.098 -1.630 RESID 46 (T): CB 69.093 69.093 68.743 0.350 RESID 46 (T): H 7.774 7.774 7.519 0.255 RESID 47 (N): N 119.032 119.032 122.308 -3.276 RESID 47 (N): HA 4.697 4.697 4.625 0.072 RESID 47 (N): C 176.334 176.334 176.121 0.213 RESID 47 (N): CA 51.636 51.636 51.996 -0.360 RESID 47 (N): CB 39.596 39.596 38.263 1.333 RESID 47 (N): H 6.934 6.934 8.079 -1.145 RESID 48 (M): N 126.118 126.118 123.735 2.383 RESID 48 (M): HA 3.894 3.894 4.135 -0.241 RESID 48 (M): C 176.775 176.775 176.905 -0.130 RESID 48 (M): CA 58.860 58.860 59.855 -0.995 RESID 48 (M): CB 33.061 33.061 32.174 0.887 RESID 48 (M): H 9.810 9.810 7.660 2.150 RESID 49 (T): N 115.234 115.234 117.279 -2.045 RESID 49 (T): HA 4.011 4.011 3.933 0.078 RESID 49 (T): C 176.164 176.164 176.911 -0.747 RESID 49 (T): CA 64.980 64.980 67.010 -2.030 RESID 49 (T): CB 68.242 68.242 68.094 0.148 RESID 49 (T): H 8.090 8.090 7.741 0.349 RESID 50 (Y): N 120.071 120.071 120.732 -0.661 RESID 50 (Y): HA 4.486 4.486 4.402 0.084 RESID 50 (Y): C 177.042 177.042 178.033 -0.991 RESID 50 (Y): CA 58.458 58.458 59.712 -1.254 RESID 50 (Y): CB 35.984 35.984 37.113 -1.129 RESID 50 (Y): H 6.527 6.527 7.622 -1.095 RESID 51 (I): N 117.326 117.326 119.526 -2.200 RESID 51 (I): HA 4.126 4.126 3.931 0.195 RESID 51 (I): C 179.150 179.150 177.988 1.162 RESID 51 (I): CA 64.224 64.224 65.012 -0.788 RESID 51 (I): CB 38.432 38.432 37.673 0.759 RESID 51 (I): H 7.199 7.199 7.635 -0.436 RESID 52 (T): N 113.374 113.374 113.280 0.094 RESID 52 (T): HA 3.858 3.858 4.005 -0.147 RESID 52 (T): C 177.878 177.878 176.493 1.385 RESID 52 (T): CA 65.977 65.977 65.531 0.445 RESID 52 (T): CB 67.512 67.512 68.256 -0.744 RESID 52 (T): H 8.208 8.208 8.396 -0.188 RESID 53 (N): N 121.924 121.924 119.902 2.022 RESID 53 (N): HA 4.165 4.165 4.245 -0.080 RESID 53 (N): C 177.323 177.323 176.735 0.588 RESID 53 (N): CA 56.151 56.151 55.351 0.800 RESID 53 (N): CB 35.884 35.884 38.426 -2.542 RESID 53 (N): H 8.241 8.241 7.651 0.590 RESID 54 (Q): N 117.889 117.889 120.326 -2.437 RESID 54 (Q): HA 3.934 3.934 3.678 0.256 RESID 54 (Q): C 178.282 178.282 178.084 0.198 RESID 54 (Q): CA 59.963 59.963 59.037 0.926 RESID 54 (Q): CB 29.591 29.591 28.613 0.978 RESID 54 (Q): H 7.182 7.182 8.252 -1.070 RESID 55 (A): N 120.928 120.928 121.009 -0.081 RESID 55 (A): HA 4.114 4.114 4.158 -0.044 RESID 55 (A): C 179.380 179.380 179.310 0.070 RESID 55 (A): CA 55.950 55.950 54.873 1.077 RESID 55 (A): CB 19.430 19.430 18.227 1.204 RESID 55 (A): H 8.342 8.342 8.143 0.199 RESID 56 (A): N 120.262 120.262 120.218 0.044 RESID 56 (A): HA 3.994 3.994 4.123 -0.129 RESID 56 (A): C 179.699 179.699 179.649 0.050 RESID 56 (A): CA 55.448 55.448 54.760 0.688 RESID 56 (A): CB 17.911 17.911 18.128 -0.217 RESID 56 (A): H 8.054 8.054 7.395 0.659 RESID 57 (V): N 117.872 117.872 119.019 -1.147 RESID 57 (V): HA 3.372 3.372 3.929 -0.557 RESID 57 (V): C 177.644 177.644 177.958 -0.314 RESID 57 (V): CA 67.187 67.187 66.595 0.592 RESID 57 (V): CB 30.667 30.667 31.834 -1.167 RESID 57 (V): H 7.432 7.432 7.583 -0.151 RESID 58 (Y): N 116.392 116.392 118.697 -2.305 RESID 58 (Y): HA 3.954 3.954 4.091 -0.137 RESID 58 (Y): C 177.325 177.325 177.977 -0.652 RESID 58 (Y): CA 64.370 64.370 61.679 2.691 RESID 58 (Y): CB 37.190 37.190 37.709 -0.519 RESID 58 (Y): H 7.658 7.658 7.748 -0.090 RESID 59 (F): N 120.039 120.039 119.313 0.726 RESID 59 (F): HA 3.813 3.813 4.021 -0.208 RESID 59 (F): C 178.548 178.548 177.095 1.453 RESID 59 (F): CA 62.070 62.070 61.064 1.006 RESID 59 (F): CB 38.693 38.693 39.502 -0.809 RESID 59 (F): H 8.591 8.591 7.717 0.874 RESID 60 (E): N 121.020 121.020 117.226 3.794 RESID 60 (E): HA 4.034 4.034 3.974 0.060 RESID 60 (E): C 178.836 178.836 177.627 1.209 RESID 60 (E): CA 58.890 58.890 57.888 1.002 RESID 60 (E): CB 28.860 28.860 28.606 0.254 RESID 60 (E): H 8.085 8.085 7.658 0.427 RESID 61 (K): N 115.767 115.767 116.920 -1.153 RESID 61 (K): HA 4.074 4.074 3.999 0.075 RESID 61 (K): C 176.582 176.582 177.492 -0.910 RESID 61 (K): CA 57.154 57.154 57.014 0.140 RESID 61 (K): CB 32.774 32.774 32.956 -0.182 RESID 61 (K): H 7.675 7.675 7.971 -0.296 RESID 62 (G): N 107.292 107.292 106.120 1.172 RESID 62 (G): C 172.915 172.915 174.244 -1.329 RESID 62 (G): CA 44.512 44.512 44.449 0.063 RESID 62 (G): H 7.488 7.488 7.707 -0.219 RESID 63 (D): N 120.929 120.929 123.654 -2.725 RESID 63 (D): HA 4.696 4.696 4.759 -0.063 RESID 63 (D): C 175.962 175.962 176.596 -0.634 RESID 63 (D): CA 50.920 50.920 53.014 -2.094 RESID 63 (D): CB 39.482 39.482 39.232 0.250 RESID 63 (D): H 7.865 7.865 7.804 0.061 RESID 64 (Y): N 122.072 122.072 120.936 1.136 RESID 64 (Y): HA 3.974 3.974 4.070 -0.096 RESID 64 (Y): C 177.839 177.839 177.651 0.188 RESID 64 (Y): CA 60.908 60.908 61.466 -0.558 RESID 64 (Y): CB 36.905 36.905 37.750 -0.845 RESID 64 (Y): H 7.103 7.103 7.611 -0.508 RESID 65 (N): N 118.456 118.456 115.405 3.051 RESID 65 (N): HA 4.315 4.315 4.264 0.051 RESID 65 (N): C 177.432 177.432 177.116 0.316 RESID 65 (N): CA 56.990 56.990 55.662 1.328 RESID 65 (N): CB 38.213 38.213 38.096 0.117 RESID 65 (N): H 8.742 8.742 8.448 0.294 RESID 66 (K): N 121.459 121.459 121.715 -0.256 RESID 66 (K): HA 3.884 3.884 3.994 -0.110 RESID 66 (K): C 178.193 178.193 178.368 -0.175 RESID 66 (K): CA 57.756 57.756 58.200 -0.444 RESID 66 (K): CB 31.757 31.757 31.633 0.124 RESID 66 (K): H 7.619 7.619 7.711 -0.092 RESID 67 (C): N 116.063 116.063 117.749 -1.686 RESID 67 (C): HA 4.034 4.034 4.221 -0.187 RESID 67 (C): C 176.346 176.346 176.869 -0.523 RESID 67 (C): CA 62.672 62.672 62.301 0.371 RESID 67 (C): CB 26.239 26.239 26.074 0.165 RESID 67 (C): H 7.860 7.860 8.014 -0.154 RESID 68 (R): N 118.942 118.942 120.638 -1.696 RESID 68 (R): HA 4.183 4.183 3.829 0.354 RESID 68 (R): C 177.441 177.441 178.091 -0.650 RESID 68 (R): CA 59.337 59.337 58.938 0.399 RESID 68 (R): CB 29.733 29.733 29.356 0.377 RESID 68 (R): H 8.257 8.257 7.868 0.389 RESID 69 (E): N 119.700 119.700 119.855 -0.155 RESID 69 (E): HA 3.994 3.994 4.005 -0.011 RESID 69 (E): C 180.035 180.035 179.288 0.747 RESID 69 (E): CA 59.261 59.261 59.160 0.102 RESID 69 (E): CB 29.764 29.764 28.935 0.829 RESID 69 (E): H 7.974 7.974 7.919 0.055 RESID 70 (L): N 119.268 119.268 118.539 0.729 RESID 70 (L): HA 4.104 4.104 4.077 0.027 RESID 70 (L): C 179.038 179.038 178.710 0.328 RESID 70 (L): CA 57.555 57.555 57.498 0.057 RESID 70 (L): CB 42.105 42.105 41.982 0.123 RESID 70 (L): H 8.078 8.078 8.376 -0.298 RESID 71 (C): N 118.150 118.150 119.593 -1.443 RESID 71 (C): HA 3.904 3.904 3.915 -0.011 RESID 71 (C): C 176.670 176.670 176.717 -0.047 RESID 71 (C): CA 65.758 65.758 65.052 0.706 RESID 71 (C): CB 28.359 28.359 27.136 1.223 RESID 71 (C): H 8.525 8.525 7.774 0.751 RESID 72 (E): N 118.476 118.476 119.721 -1.245 RESID 72 (E): HA 3.934 3.934 3.846 0.088 RESID 72 (E): C 179.660 179.660 178.464 1.196 RESID 72 (E): CA 60.351 60.351 59.503 0.848 RESID 72 (E): CB 29.563 29.563 29.353 0.210 RESID 72 (E): H 8.300 8.300 8.014 0.286 RESID 73 (K): N 120.889 120.889 120.524 0.365 RESID 73 (K): HA 4.205 4.205 4.040 0.165 RESID 73 (K): C 178.193 178.193 178.598 -0.405 RESID 73 (K): CA 58.232 58.232 59.028 -0.796 RESID 73 (K): CB 31.369 31.369 32.032 -0.663 RESID 73 (K): H 7.705 7.705 7.382 0.323 RESID 74 (A): N 121.229 121.229 122.299 -1.070 RESID 74 (A): HA 3.914 3.914 4.008 -0.095 RESID 74 (A): C 179.242 179.242 179.604 -0.362 RESID 74 (A): CA 55.135 55.135 55.153 -0.018 RESID 74 (A): CB 18.527 18.527 18.402 0.125 RESID 74 (A): H 8.790 8.790 8.370 0.420 RESID 75 (I): N 118.494 118.494 119.607 -1.113 RESID 75 (I): HA 3.312 3.312 3.607 -0.295 RESID 75 (I): C 176.836 176.836 177.972 -1.136 RESID 75 (I): CA 66.184 66.184 65.457 0.727 RESID 75 (I): CB 38.392 38.392 37.666 0.726 RESID 75 (I): H 8.043 8.043 8.462 -0.419 RESID 76 (E): N 119.775 119.775 120.817 -1.042 RESID 76 (E): HA 4.044 4.044 3.938 0.106 RESID 76 (E): C 179.716 179.716 179.171 0.545 RESID 76 (E): CA 59.986 59.986 59.703 0.283 RESID 76 (E): CB 29.664 29.664 29.654 0.010 RESID 76 (E): H 7.515 7.515 8.006 -0.491 RESID 77 (V): N 120.392 120.392 119.341 1.051 RESID 77 (V): HA 3.743 3.743 3.732 0.011 RESID 77 (V): C 179.291 179.291 178.089 1.202 RESID 77 (V): CA 66.413 66.413 65.917 0.496 RESID 77 (V): CB 32.432 32.432 31.837 0.595 RESID 77 (V): H 8.211 8.211 8.296 -0.085 RESID 78 (G): N 109.996 109.996 107.465 2.531 RESID 78 (G): C 176.722 176.722 175.592 1.130 RESID 78 (G): CA 48.073 48.073 47.096 0.977 RESID 78 (G): H 9.230 9.230 8.651 0.579 RESID 79 (R): N 121.556 121.556 121.272 0.284 RESID 79 (R): HA 4.185 4.185 4.084 0.101 RESID 79 (R): C 180.549 180.549 176.850 3.699 RESID 79 (R): CA 59.337 59.337 58.736 0.601 RESID 79 (R): CB 29.764 29.764 30.321 -0.557 RESID 79 (R): H 8.932 8.932 8.550 0.382 RESID 80 (E): N 119.918 119.918 117.926 1.992 RESID 80 (E): HA 4.155 4.155 4.150 0.005 RESID 80 (E): C 177.361 177.361 178.258 -0.897 RESID 80 (E): CA 59.103 59.103 58.318 0.785 RESID 80 (E): CB 29.867 29.867 29.682 0.185 RESID 80 (E): H 7.995 7.995 7.522 0.473 RESID 81 (N): N 114.100 114.100 116.048 -1.948 RESID 81 (N): HA 4.827 4.827 4.624 0.203 RESID 81 (N): C 173.323 173.323 174.837 -1.514 RESID 81 (N): CA 53.843 53.843 53.349 0.493 RESID 81 (N): CB 39.797 39.797 39.075 0.722 RESID 81 (N): H 7.745 7.745 8.177 -0.432 RESID 82 (R): N 116.935 116.935 115.269 1.666 RESID 82 (R): HA 4.040 4.040 4.018 0.022 RESID 82 (R): C 175.855 175.855 175.207 0.648 RESID 82 (R): CA 57.010 57.010 56.612 0.397 RESID 82 (R): CB 26.741 26.741 26.851 -0.110 RESID 82 (R): H 7.844 7.844 7.812 0.032 RESID 83 (E): N 118.693 118.693 119.479 -0.786 RESID 83 (E): HA 4.152 4.152 4.357 -0.205 RESID 83 (E): C 175.359 175.359 175.787 -0.428 RESID 83 (E): CA 56.058 56.058 55.133 0.925 RESID 83 (E): CB 30.757 30.757 30.906 -0.149 RESID 83 (E): H 8.500 8.500 8.214 0.286 RESID 84 (D): N 122.634 122.634 121.622 1.012 RESID 84 (D): HA 4.413 4.413 4.424 -0.011 RESID 84 (D): C 178.282 178.282 177.348 0.934 RESID 84 (D): CA 55.170 55.170 55.031 0.139 RESID 84 (D): CB 42.922 42.922 41.283 1.639 RESID 84 (D): H 8.688 8.688 8.584 0.104 RESID 85 (Y): N 126.492 126.492 124.212 2.280 RESID 85 (Y): HA 4.319 4.319 4.301 0.018 RESID 85 (Y): C 177.239 177.239 176.732 0.507 RESID 85 (Y): CA 60.059 60.059 59.590 0.469 RESID 85 (Y): CB 37.482 37.482 38.084 -0.602 RESID 85 (Y): H 8.028 8.028 8.471 -0.443 RESID 86 (R): N 121.266 121.266 118.882 2.384 RESID 86 (R): HA 3.659 3.659 4.129 -0.470 RESID 86 (R): C 180.383 180.383 178.542 1.841 RESID 86 (R): CA 59.255 59.255 58.581 0.674 RESID 86 (R): CB 29.453 29.453 29.452 0.001 RESID 86 (R): H 8.143 8.143 7.291 0.852 RESID 87 (Q): N 117.112 117.112 120.166 -3.054 RESID 87 (Q): HA 4.200 4.200 4.116 0.084 RESID 87 (Q): C 179.575 179.575 178.199 1.376 RESID 87 (Q): CA 57.661 57.661 58.325 -0.664 RESID 87 (Q): CB 28.787 28.787 27.745 1.042 RESID 87 (Q): H 7.778 7.778 8.021 -0.243 RESID 88 (I): N 121.842 121.842 120.642 1.200 RESID 88 (I): HA 3.446 3.446 3.583 -0.137 RESID 88 (I): C 178.069 178.069 177.879 0.190 RESID 88 (I): CA 64.830 64.830 65.387 -0.557 RESID 88 (I): CB 36.994 36.994 37.819 -0.825 RESID 88 (I): H 7.240 7.240 7.906 -0.666 RESID 89 (A): N 120.560 120.560 122.535 -1.975 RESID 89 (A): HA 4.355 4.355 4.404 -0.049 RESID 89 (A): C 182.001 182.001 179.994 2.007 RESID 89 (A): CA 56.408 56.408 55.506 0.902 RESID 89 (A): CB 20.312 20.312 18.263 2.049 RESID 89 (A): H 8.583 8.583 8.533 0.050 RESID 90 (K): N 120.302 120.302 119.332 0.970 RESID 90 (K): HA 4.165 4.165 4.143 0.022 RESID 90 (K): C 178.884 178.884 178.657 0.227 RESID 90 (K): CA 59.523 59.523 58.651 0.872 RESID 90 (K): CB 32.805 32.805 31.920 0.885 RESID 90 (K): H 7.604 7.604 8.145 -0.541 RESID 91 (A): N 124.336 124.336 123.521 0.815 RESID 91 (A): HA 4.183 4.183 4.121 0.062 RESID 91 (A): C 179.770 179.770 179.603 0.167 RESID 91 (A): CA 55.520 55.520 54.866 0.654 RESID 91 (A): CB 17.816 17.816 18.077 -0.261 RESID 91 (A): H 7.595 7.595 8.033 -0.438 RESID 92 (Y): N 115.829 115.829 119.204 -3.375 RESID 92 (Y): HA 4.571 4.571 4.210 0.361 RESID 92 (Y): C 178.689 178.689 178.183 0.506 RESID 92 (Y): CA 61.813 61.813 61.496 0.317 RESID 92 (Y): CB 38.578 38.578 37.859 0.719 RESID 92 (Y): H 7.915 7.915 8.476 -0.561 RESID 93 (A): N 120.944 120.944 121.356 -0.412 RESID 93 (A): HA 4.185 4.185 4.319 -0.134 RESID 93 (A): C 178.416 178.416 179.409 -0.993 RESID 93 (A): CA 55.950 55.950 55.269 0.681 RESID 93 (A): CB 18.002 18.002 18.354 -0.352 RESID 93 (A): H 8.221 8.221 8.808 -0.587 RESID 94 (R): N 119.009 119.009 119.044 -0.035 RESID 94 (R): HA 4.047 4.047 4.129 -0.082 RESID 94 (R): C 179.238 179.238 178.526 0.712 RESID 94 (R): CA 59.223 59.223 59.141 0.082 RESID 94 (R): CB 27.950 27.950 30.323 -2.373 RESID 94 (R): H 7.999 7.999 7.884 0.115 RESID 95 (I): N 120.696 120.696 120.512 0.184 RESID 95 (I): HA 3.370 3.370 3.688 -0.318 RESID 95 (I): C 180.301 180.301 178.558 1.743 RESID 95 (I): CA 66.708 66.708 64.897 1.811 RESID 95 (I): CB 37.811 37.811 37.654 0.157 RESID 95 (I): H 7.833 7.833 8.499 -0.666 RESID 96 (G): N 108.871 108.871 107.348 1.523 RESID 96 (G): C 174.651 174.651 175.659 -1.008 RESID 96 (G): CA 48.910 48.910 47.331 1.579 RESID 96 (G): H 8.647 8.647 8.914 -0.267 RESID 97 (N): N 120.231 120.231 120.835 -0.604 RESID 97 (N): HA 4.859 4.859 4.975 -0.116 RESID 97 (N): C 178.056 178.056 178.156 -0.100 RESID 97 (N): CA 55.334 55.334 55.456 -0.122 RESID 97 (N): CB 37.739 37.739 38.644 -0.905 RESID 97 (N): H 9.392 9.392 8.363 1.029 RESID 98 (S): N 119.411 119.411 117.691 1.720 RESID 98 (S): HA 3.983 3.983 4.389 -0.406 RESID 98 (S): C 174.046 174.046 176.800 -2.754 RESID 98 (S): CA 62.700 62.700 61.718 0.982 RESID 98 (S): CB 62.675 62.675 62.572 0.103 RESID 98 (S): H 8.485 8.485 8.484 0.001 RESID 99 (Y): N 121.027 121.027 122.381 -1.354 RESID 99 (Y): HA 4.385 4.385 4.436 -0.051 RESID 99 (Y): C 178.606 178.606 178.078 0.528 RESID 99 (Y): CA 62.037 62.037 60.661 1.376 RESID 99 (Y): CB 37.277 37.277 37.810 -0.533 RESID 99 (Y): H 7.370 7.370 7.693 -0.323 RESID 100 (F): N 123.698 123.698 120.601 3.097 RESID 100 (F): HA 3.635 3.635 3.856 -0.221 RESID 100 (F): C 179.898 179.898 176.833 3.065 RESID 100 (F): CA 62.062 62.062 61.530 0.532 RESID 100 (F): CB 40.139 40.139 39.440 0.699 RESID 100 (F): H 9.013 9.013 8.810 0.203 RESID 101 (K): N 118.902 118.902 116.573 2.329 RESID 101 (K): HA 4.105 4.105 3.950 0.155 RESID 101 (K): C 177.609 177.609 176.697 0.912 RESID 101 (K): CA 57.734 57.734 57.161 0.573 RESID 101 (K): CB 31.574 31.574 32.162 -0.588 RESID 101 (K): H 8.164 8.164 8.187 -0.023 RESID 102 (E): N 115.711 115.711 116.342 -0.631 RESID 102 (E): HA 4.272 4.272 4.024 0.247 RESID 102 (E): C 174.433 174.433 176.420 -1.987 RESID 102 (E): CA 56.337 56.337 56.271 0.066 RESID 102 (E): CB 31.222 31.222 29.851 1.371 RESID 102 (E): H 6.833 6.833 7.171 -0.338 RESID 103 (E): N 112.620 112.620 114.262 -1.642 RESID 103 (E): HA 2.649 2.649 3.187 -0.538 RESID 103 (E): C 174.956 174.956 175.430 -0.474 RESID 103 (E): CA 57.082 57.082 57.303 -0.221 RESID 103 (E): CB 26.081 26.081 27.922 -1.841 RESID 103 (E): H 7.640 7.640 7.586 0.054 RESID 104 (K): N 121.427 121.427 120.405 1.022 RESID 104 (K): HA 4.468 4.468 4.364 0.104 RESID 104 (K): C 177.520 177.520 176.193 1.327 RESID 104 (K): CA 53.824 53.824 54.950 -1.125 RESID 104 (K): CB 30.922 30.922 30.905 0.017 RESID 104 (K): H 7.772 7.772 7.991 -0.219 RESID 105 (Y): N 117.967 117.967 120.074 -2.107 RESID 105 (Y): HA 3.947 3.947 4.233 -0.286 RESID 105 (Y): C 177.255 177.255 177.859 -0.604 RESID 105 (Y): CA 62.596 62.596 61.829 0.767 RESID 105 (Y): CB 38.484 38.484 38.051 0.433 RESID 105 (Y): H 6.795 6.795 7.576 -0.781 RESID 106 (K): N 119.458 119.458 119.692 -0.234 RESID 106 (K): HA 3.975 3.975 3.937 0.038 RESID 106 (K): C 179.224 179.224 178.811 0.413 RESID 106 (K): CA 60.318 60.318 59.794 0.524 RESID 106 (K): CB 31.858 31.858 31.732 0.126 RESID 106 (K): H 8.743 8.743 8.452 0.291 RESID 107 (D): N 119.634 119.634 119.093 0.541 RESID 107 (D): HA 4.195 4.195 4.306 -0.111 RESID 107 (D): C 177.520 177.520 178.025 -0.505 RESID 107 (D): CA 57.196 57.196 57.637 -0.441 RESID 107 (D): CB 39.787 39.787 40.025 -0.238 RESID 107 (D): H 7.483 7.483 7.541 -0.058 RESID 108 (A): N 120.467 120.467 123.555 -3.088 RESID 108 (A): HA 4.053 4.053 4.044 0.009 RESID 108 (A): C 177.963 177.963 179.303 -1.340 RESID 108 (A): CA 56.058 56.058 55.252 0.806 RESID 108 (A): CB 17.795 17.795 18.714 -0.919 RESID 108 (A): H 8.039 8.039 8.143 -0.104 RESID 109 (I): N 116.973 116.973 117.730 -0.757 RESID 109 (I): HA 3.882 3.882 3.902 -0.020 RESID 109 (I): C 177.475 177.475 177.676 -0.201 RESID 109 (I): CA 65.947 65.947 65.964 -0.017 RESID 109 (I): CB 39.394 39.394 37.928 1.466 RESID 109 (I): H 8.305 8.305 8.183 0.122 RESID 110 (H): N 119.014 119.014 120.997 -1.983 RESID 110 (H): HA 4.232 4.232 4.070 0.162 RESID 110 (H): C 178.494 178.494 177.064 1.430 RESID 110 (H): CA 59.968 59.968 60.338 -0.370 RESID 110 (H): CB 29.898 29.898 29.651 0.247 RESID 110 (H): H 7.644 7.644 7.572 0.072 RESID 111 (F): N 116.069 116.069 117.244 -1.175 RESID 111 (F): HA 3.947 3.947 4.262 -0.315 RESID 111 (F): C 178.919 178.919 178.010 0.909 RESID 111 (F): CA 63.889 63.889 61.505 2.384 RESID 111 (F): CB 38.742 38.742 38.738 0.004 RESID 111 (F): H 7.731 7.731 7.983 -0.252 RESID 112 (Y): N 122.350 122.350 120.818 1.532 RESID 112 (Y): HA 4.592 4.592 4.167 0.425 RESID 112 (Y): C 178.759 178.759 178.084 0.675 RESID 112 (Y): CA 58.696 58.696 60.677 -1.981 RESID 112 (Y): CB 36.262 36.262 37.486 -1.224 RESID 112 (Y): H 9.586 9.586 8.474 1.112 RESID 113 (N): N 118.773 118.773 116.804 1.969 RESID 113 (N): HA 4.536 4.536 4.395 0.141 RESID 113 (N): C 179.016 179.016 177.708 1.308 RESID 113 (N): CA 56.710 56.710 55.901 0.809 RESID 113 (N): CB 37.532 37.532 38.206 -0.674 RESID 113 (N): H 8.939 8.939 8.678 0.261 RESID 114 (K): N 121.153 121.153 119.375 1.778 RESID 114 (K): HA 3.761 3.761 3.786 -0.025 RESID 114 (K): C 178.601 178.601 177.991 0.610 RESID 114 (K): CA 59.409 59.409 58.777 0.632 RESID 114 (K): CB 30.541 30.541 31.543 -1.002 RESID 114 (K): H 7.343 7.343 7.536 -0.193 RESID 115 (S): N 112.124 112.124 116.271 -4.147 RESID 115 (S): HA 4.208 4.208 4.333 -0.125 RESID 115 (S): C 176.635 176.635 176.177 0.458 RESID 115 (S): CA 62.616 62.616 61.671 0.945 RESID 115 (S): CB 63.713 63.713 63.016 0.697 RESID 115 (S): H 8.017 8.017 7.797 0.220 RESID 116 (L): N 117.778 117.778 120.488 -2.710 RESID 116 (L): HA 4.151 4.151 4.064 0.087 RESID 116 (L): C 178.034 178.034 178.572 -0.538 RESID 116 (L): CA 57.010 57.010 57.034 -0.024 RESID 116 (L): CB 42.114 42.114 40.736 1.378 RESID 116 (L): H 8.741 8.741 8.273 0.468 RESID 117 (A): N 119.035 119.035 120.647 -1.612 RESID 117 (A): HA 4.049 4.049 4.083 -0.034 RESID 117 (A): C 179.291 179.291 179.433 -0.142 RESID 117 (A): CA 54.031 54.031 54.353 -0.322 RESID 117 (A): CB 18.189 18.189 18.496 -0.307 RESID 117 (A): H 7.657 7.657 7.362 0.295 RESID 118 (E): N 116.735 116.735 117.532 -0.797 RESID 118 (E): HA 4.352 4.352 4.355 -0.003 RESID 118 (E): C 176.847 176.847 177.229 -0.382 RESID 118 (E): CA 57.641 57.641 57.751 -0.110 RESID 118 (E): CB 30.395 30.395 31.305 -0.910 RESID 118 (E): H 7.318 7.318 7.824 -0.506 RESID 119 (H): N 117.007 117.007 119.165 -2.158 RESID 119 (H): HA 4.792 4.792 4.893 -0.101 RESID 119 (H): C 172.886 172.886 173.558 -0.672 RESID 119 (H): CA 55.779 55.779 54.837 0.943 RESID 119 (H): CB 33.689 33.689 31.616 2.073 RESID 119 (H): H 8.399 8.399 8.657 -0.258 RESID 120 (R): N 130.659 130.659 127.324 3.335 RESID 120 (R): HA 4.152 4.152 4.244 -0.092 RESID 120 (R): C 175.063 175.063 174.752 0.311 RESID 120 (R): CA 57.827 57.827 57.054 0.773 RESID 120 (R): CB 29.737 29.737 30.499 -0.762 RESID 120 (R): H 8.806 8.806 8.799 0.007 RESID 121 (T): N 113.999 113.999 118.988 -4.989 RESID 121 (T): HA 4.787 4.787 4.682 0.105 RESID 121 (T): C 173.217 173.217 173.311 -0.094 RESID 121 (T): CA 57.638 57.638 58.597 -0.959 RESID 121 (T): CB 70.679 70.679 70.637 0.042 RESID 121 (T): H 6.599 6.599 7.807 -1.208 RESID 122 (P): HA 4.256 4.256 4.076 0.180 RESID 122 (P): CA 64.809 64.809 65.497 -0.688 RESID 122 (P): CB 31.760 31.760 31.921 -0.161 RESID 123 (D): N 115.898 115.898 117.244 -1.346 RESID 123 (D): HA 4.292 4.292 4.374 -0.082 RESID 123 (D): C 178.477 178.477 178.223 0.254 RESID 123 (D): CA 56.844 56.844 57.154 -0.310 RESID 123 (D): CB 40.159 40.159 40.591 -0.432 RESID 123 (D): H 8.642 8.642 8.604 0.038 RESID 124 (V): N 119.650 119.650 119.068 0.582 RESID 124 (V): HA 3.332 3.332 3.479 -0.147 RESID 124 (V): C 177.166 177.166 177.506 -0.340 RESID 124 (V): CA 66.133 66.133 65.329 0.804 RESID 124 (V): CB 31.129 31.129 31.157 -0.028 RESID 124 (V): H 7.045 7.045 7.350 -0.305 RESID 125 (L): N 121.626 121.626 121.667 -0.041 RESID 125 (L): HA 3.927 3.927 3.837 0.090 RESID 125 (L): C 178.548 178.548 178.051 0.497 RESID 125 (L): CA 58.671 58.671 58.605 0.066 RESID 125 (L): CB 41.866 41.866 41.661 0.205 RESID 125 (L): H 7.547 7.547 8.156 -0.609 RESID 126 (K): N 117.377 117.377 119.566 -2.189 RESID 126 (K): HA 4.014 4.014 3.786 0.228 RESID 126 (K): C 179.345 179.345 178.677 0.668 RESID 126 (K): CA 59.462 59.462 59.892 -0.430 RESID 126 (K): CB 32.367 32.367 32.170 0.197 RESID 126 (K): H 7.795 7.795 8.245 -0.450 RESID 127 (K): N 119.985 119.985 118.990 0.995 RESID 127 (K): HA 3.903 3.903 3.670 0.233 RESID 127 (K): C 177.910 177.910 178.323 -0.413 RESID 127 (K): CA 58.127 58.127 58.880 -0.753 RESID 127 (K): CB 31.595 31.595 31.067 0.528 RESID 127 (K): H 7.342 7.342 8.123 -0.781 RESID 128 (C): N 119.772 119.772 119.528 0.244 RESID 128 (C): HA 4.071 4.071 4.131 -0.060 RESID 128 (C): C 176.718 176.718 176.633 0.085 RESID 128 (C): CA 63.133 63.133 63.185 -0.052 RESID 128 (C): CB 26.288 26.288 26.604 -0.316 RESID 128 (C): H 8.271 8.271 8.067 0.204 RESID 129 (Q): N 117.454 117.454 118.741 -1.287 RESID 129 (Q): HA 4.163 4.163 3.929 0.234 RESID 129 (Q): C 179.492 179.492 178.328 1.164 RESID 129 (Q): CA 59.037 59.037 59.085 -0.048 RESID 129 (Q): CB 28.057 28.057 28.525 -0.468 RESID 129 (Q): H 8.277 8.277 8.196 0.081 RESID 130 (Q): N 120.672 120.672 120.259 0.413 RESID 130 (Q): HA 4.124 4.124 4.038 0.086 RESID 130 (Q): C 178.388 178.388 178.231 0.157 RESID 130 (Q): CA 59.130 59.130 58.887 0.243 RESID 130 (Q): CB 28.336 28.336 28.334 0.002 RESID 130 (Q): H 8.209 8.209 8.164 0.045 RESID 131 (A): N 121.550 121.550 121.688 -0.138 RESID 131 (A): HA 4.022 4.022 4.194 -0.172 RESID 131 (A): C 178.280 178.280 179.437 -1.157 RESID 131 (A): CA 55.499 55.499 55.732 -0.233 RESID 131 (A): CB 18.589 18.589 18.956 -0.366 RESID 131 (A): H 8.488 8.488 8.534 -0.046 RESID 132 (E): N 116.853 116.853 118.446 -1.593 RESID 132 (E): HA 3.882 3.882 3.979 -0.097 RESID 132 (E): C 178.937 178.937 178.875 0.062 RESID 132 (E): CA 59.803 59.803 59.148 0.655 RESID 132 (E): CB 30.321 30.321 29.305 1.016 RESID 132 (E): H 8.516 8.516 8.094 0.422 RESID 133 (K): N 120.138 120.138 119.072 1.066 RESID 133 (K): HA 3.994 3.994 4.077 -0.083 RESID 133 (K): C 178.618 178.618 179.092 -0.474 RESID 133 (K): CA 59.503 59.503 59.029 0.474 RESID 133 (K): CB 32.412 32.412 32.246 0.166 RESID 133 (K): H 7.867 7.867 7.822 0.045 RESID 134 (I): N 119.746 119.746 120.875 -1.129 RESID 134 (I): HA 3.612 3.612 3.575 0.037 RESID 134 (I): C 178.884 178.884 177.916 0.968 RESID 134 (I): CA 64.902 64.902 64.533 0.369 RESID 134 (I): CB 38.204 38.204 37.689 0.515 RESID 134 (I): H 7.747 7.747 8.016 -0.269 RESID 135 (L): N 119.242 119.242 120.310 -1.068 RESID 135 (L): HA 4.007 4.007 3.877 0.130 RESID 135 (L): C 179.471 179.471 178.188 1.283 RESID 135 (L): CA 57.661 57.661 58.283 -0.622 RESID 135 (L): CB 42.304 42.304 41.865 0.438 RESID 135 (L): H 7.735 7.735 8.276 -0.541 RESID 136 (K): N 117.964 117.964 118.044 -0.080 RESID 136 (K): HA 4.161 4.161 4.125 0.036 RESID 136 (K): C 178.246 178.246 178.210 0.036 RESID 136 (K): CA 58.119 58.119 58.045 0.074 RESID 136 (K): CB 32.440 32.440 31.685 0.755 RESID 136 (K): H 7.810 7.810 8.149 -0.339 RESID 137 (E): N 117.818 117.818 118.514 -0.696 RESID 137 (E): HA 4.245 4.245 4.258 -0.013 RESID 137 (E): C 177.095 177.095 177.580 -0.485 RESID 137 (E): CA 57.482 57.482 57.780 -0.298 RESID 137 (E): CB 29.640 29.640 29.379 0.261 RESID 137 (E): H 7.793 7.793 7.688 0.105 RESID 138 (Q): N 118.229 118.229 118.239 -0.010 RESID 138 (Q): HA 4.403 4.403 4.189 0.214 RESID 138 (Q): C 175.413 175.413 176.805 -1.392 RESID 138 (Q): CA 55.986 55.986 57.167 -1.181 RESID 138 (Q): CB 29.498 29.498 29.639 -0.141 RESID 138 (Q): H 7.737 7.737 7.647 0.090 N HA C CA CB H RESID 11 (K): -2.106 0.069 0.364 0.213 0.670 -0.811 RESID 12 (K): 1.252 -0.036 0.783 0.738 0.454 0.027 RESID 13 (Q): 0.063 0.102 0.843 -0.425 -0.362 0.656 RESID 14 (A): -0.139 -0.038 -0.405 0.536 0.854 -0.149 RESID 15 (L): -2.183 -0.038 1.294 -0.073 0.943 0.061 RESID 16 (K): -0.144 -0.029 0.699 -0.508 -0.691 -0.063 RESID 17 (E): -0.202 0.028 0.176 0.598 -0.346 -0.333 RESID 18 (K): 0.043 0.021 -0.618 0.318 -1.444 0.396 RESID 19 (E): -0.369 0.113 0.501 0.093 -0.288 0.253 RESID 20 (L): 0.417 0.082 2.136 0.104 -0.309 -0.688 RESID 21 (G): 2.402 ----- -1.202 1.289 ----- 0.304 RESID 22 (N): 1.700 0.161 1.012 -0.878 -1.139 1.200 RESID 23 (D): 1.388 0.019 0.102 0.323 0.070 -0.105 RESID 24 (A): -0.781 0.170 0.175 0.411 -0.796 -0.182 RESID 25 (Y): 1.679 -0.052 1.716 -0.394 0.569 0.502 RESID 26 (K): 2.810 -0.131 0.754 0.831 -0.119 0.494 RESID 27 (K): -0.932 -0.067 0.083 0.511 0.243 -0.120 RESID 28 (K): -1.631 -0.089 -0.531 -0.587 -2.209 0.294 RESID 29 (D): -0.733 0.083 1.137 -0.744 -1.117 0.139 RESID 30 (F): -0.618 0.083 0.016 -1.398 -1.033 -0.319 RESID 31 (D): -1.512 0.071 0.634 -0.240 -0.249 0.230 RESID 32 (T): 1.308 -0.232 -0.420 -0.491 -1.340 -0.845 RESID 33 (A): -2.902 -0.386 -1.306 1.043 -0.406 -0.533 RESID 34 (L): -3.877 -0.216 -0.783 0.744 0.675 -0.274 RESID 35 (K): -2.366 0.113 0.982 0.436 0.000 -0.862 RESID 36 (H): -0.941 0.046 0.050 0.239 -1.728 -0.421 RESID 37 (Y): -2.373 0.359 -0.010 -2.435 -0.161 0.220 RESID 38 (D): 1.615 0.098 0.168 -0.293 0.196 0.263 RESID 39 (K): 0.065 0.095 -0.145 -0.467 -0.890 -0.238 RESID 40 (A): 0.624 -0.102 -1.257 0.557 -1.408 -0.234 RESID 41 (K): -2.501 -0.200 -0.346 -0.303 -0.428 0.239 RESID 42 (E): -0.095 -0.219 0.908 0.310 0.522 -0.044 RESID 43 (L): -0.678 -0.131 0.330 0.055 0.439 0.225 RESID 44 (D): -1.825 0.076 -1.268 -0.393 -1.488 -0.123 RESID 45 (P): ----- 0.369 0.684 -0.002 0.520 ----- RESID 46 (T): 0.663 0.153 -2.290 -1.630 0.350 0.255 RESID 47 (N): -3.276 0.072 0.213 -0.360 1.333 -1.145 RESID 48 (M): 2.383 -0.241 -0.130 -0.995 0.887 2.150 RESID 49 (T): -2.045 0.078 -0.747 -2.030 0.148 0.349 RESID 50 (Y): -0.661 0.084 -0.991 -1.254 -1.129 -1.095 RESID 51 (I): -2.200 0.195 1.162 -0.788 0.759 -0.436 RESID 52 (T): 0.094 -0.147 1.385 0.445 -0.744 -0.188 RESID 53 (N): 2.022 -0.080 0.588 0.800 -2.542 0.590 RESID 54 (Q): -2.437 0.256 0.198 0.926 0.978 -1.070 RESID 55 (A): -0.081 -0.044 0.070 1.077 1.204 0.199 RESID 56 (A): 0.044 -0.129 0.050 0.688 -0.217 0.659 RESID 57 (V): -1.147 -0.557 -0.314 0.592 -1.167 -0.151 RESID 58 (Y): -2.305 -0.137 -0.652 2.691 -0.519 -0.090 RESID 59 (F): 0.726 -0.208 1.453 1.006 -0.809 0.874 RESID 60 (E): 3.794 0.060 1.209 1.002 0.254 0.427 RESID 61 (K): -1.153 0.075 -0.910 0.140 -0.182 -0.296 RESID 62 (G): 1.172 ----- -1.329 0.063 ----- -0.219 RESID 63 (D): -2.725 -0.063 -0.634 -2.094 0.250 0.061 RESID 64 (Y): 1.136 -0.096 0.188 -0.558 -0.845 -0.508 RESID 65 (N): 3.051 0.051 0.316 1.328 0.117 0.294 RESID 66 (K): -0.256 -0.110 -0.175 -0.444 0.124 -0.092 RESID 67 (C): -1.686 -0.187 -0.523 0.371 0.165 -0.154 RESID 68 (R): -1.696 0.354 -0.650 0.399 0.377 0.389 RESID 69 (E): -0.155 -0.011 0.747 0.102 0.829 0.055 RESID 70 (L): 0.729 0.027 0.328 0.057 0.123 -0.298 RESID 71 (C): -1.443 -0.011 -0.047 0.706 1.223 0.751 RESID 72 (E): -1.245 0.088 1.196 0.848 0.210 0.286 RESID 73 (K): 0.365 0.165 -0.405 -0.796 -0.663 0.323 RESID 74 (A): -1.070 -0.095 -0.362 -0.018 0.125 0.420 RESID 75 (I): -1.113 -0.295 -1.136 0.727 0.726 -0.419 RESID 76 (E): -1.042 0.106 0.545 0.283 0.010 -0.491 RESID 77 (V): 1.051 0.011 1.202 0.496 0.595 -0.085 RESID 78 (G): 2.531 ----- 1.130 0.977 ----- 0.579 RESID 79 (R): 0.284 0.101 3.699 0.601 -0.557 0.382 RESID 80 (E): 1.992 0.005 -0.897 0.785 0.185 0.473 RESID 81 (N): -1.948 0.203 -1.514 0.493 0.722 -0.432 RESID 82 (R): 1.666 0.022 0.648 0.397 -0.110 0.032 RESID 83 (E): -0.786 -0.205 -0.428 0.925 -0.149 0.286 RESID 84 (D): 1.012 -0.011 0.934 0.139 1.639 0.104 RESID 85 (Y): 2.280 0.018 0.507 0.469 -0.602 -0.443 RESID 86 (R): 2.384 -0.470 1.841 0.674 0.001 0.852 RESID 87 (Q): -3.054 0.084 1.376 -0.664 1.042 -0.243 RESID 88 (I): 1.200 -0.137 0.190 -0.557 -0.825 -0.666 RESID 89 (A): -1.975 -0.049 2.007 0.902 2.049 0.050 RESID 90 (K): 0.970 0.022 0.227 0.872 0.885 -0.541 RESID 91 (A): 0.815 0.062 0.167 0.654 -0.261 -0.438 RESID 92 (Y): -3.375 0.361 0.506 0.317 0.719 -0.561 RESID 93 (A): -0.412 -0.134 -0.993 0.681 -0.352 -0.587 RESID 94 (R): -0.035 -0.082 0.712 0.082 -2.373 0.115 RESID 95 (I): 0.184 -0.318 1.743 1.811 0.157 -0.666 RESID 96 (G): 1.523 ----- -1.008 1.579 ----- -0.267 RESID 97 (N): -0.604 -0.116 -0.100 -0.122 -0.905 1.029 RESID 98 (S): 1.720 -0.406 -2.754 0.982 0.103 0.001 RESID 99 (Y): -1.354 -0.051 0.528 1.376 -0.533 -0.323 RESID 100 (F): 3.097 -0.221 3.065 0.532 0.699 0.203 RESID 101 (K): 2.329 0.155 0.912 0.573 -0.588 -0.023 RESID 102 (E): -0.631 0.247 -1.987 0.066 1.371 -0.338 RESID 103 (E): -1.642 -0.538 -0.474 -0.221 -1.841 0.054 RESID 104 (K): 1.022 0.104 1.327 -1.125 0.017 -0.219 RESID 105 (Y): -2.107 -0.286 -0.604 0.767 0.433 -0.781 RESID 106 (K): -0.234 0.038 0.413 0.524 0.126 0.291 RESID 107 (D): 0.541 -0.111 -0.505 -0.441 -0.238 -0.058 RESID 108 (A): -3.088 0.009 -1.340 0.806 -0.919 -0.104 RESID 109 (I): -0.757 -0.020 -0.201 -0.017 1.466 0.122 RESID 110 (H): -1.983 0.162 1.430 -0.370 0.247 0.072 RESID 111 (F): -1.175 -0.315 0.909 2.384 0.004 -0.252 RESID 112 (Y): 1.532 0.425 0.675 -1.981 -1.224 1.112 RESID 113 (N): 1.969 0.141 1.308 0.809 -0.674 0.261 RESID 114 (K): 1.778 -0.025 0.610 0.632 -1.002 -0.193 RESID 115 (S): -4.147 -0.125 0.458 0.945 0.697 0.220 RESID 116 (L): -2.710 0.087 -0.538 -0.024 1.378 0.468 RESID 117 (A): -1.612 -0.034 -0.142 -0.322 -0.307 0.295 RESID 118 (E): -0.797 -0.003 -0.382 -0.110 -0.910 -0.506 RESID 119 (H): -2.158 -0.101 -0.672 0.943 2.073 -0.258 RESID 120 (R): 3.335 -0.092 0.311 0.773 -0.762 0.007 RESID 121 (T): -4.989 0.105 -0.094 -0.959 0.042 -1.208 RESID 122 (P): ----- 0.180 ----- -0.688 -0.161 ----- RESID 123 (D): -1.346 -0.082 0.254 -0.310 -0.432 0.038 RESID 124 (V): 0.582 -0.147 -0.340 0.804 -0.028 -0.305 RESID 125 (L): -0.041 0.090 0.497 0.066 0.205 -0.609 RESID 126 (K): -2.189 0.228 0.668 -0.430 0.197 -0.450 RESID 127 (K): 0.995 0.233 -0.413 -0.753 0.528 -0.781 RESID 128 (C): 0.244 -0.060 0.085 -0.052 -0.316 0.204 RESID 129 (Q): -1.287 0.234 1.164 -0.048 -0.468 0.081 RESID 130 (Q): 0.413 0.086 0.157 0.243 0.002 0.045 RESID 131 (A): -0.138 -0.172 -1.157 -0.233 -0.366 -0.046 RESID 132 (E): -1.593 -0.097 0.062 0.655 1.016 0.422 RESID 133 (K): 1.066 -0.083 -0.474 0.474 0.166 0.045 RESID 134 (I): -1.129 0.037 0.968 0.369 0.515 -0.269 RESID 135 (L): -1.068 0.130 1.283 -0.622 0.438 -0.541 RESID 136 (K): -0.080 0.036 0.036 0.074 0.755 -0.339 RESID 137 (E): -0.696 -0.013 -0.485 -0.298 0.261 0.105 RESID 138 (Q): -0.010 0.214 -1.392 -1.181 -0.141 0.090 DATA CS_STAT_INFO N RMS: 1.756 ppm Count: 127 Average Difference: 0.322 +/- 1.733 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 133 Average Difference: 0.004 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 128 Average Difference: -0.163 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 129 Average Difference: -0.163 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 125 Average Difference: 0.066 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 127 Average Difference: 0.032 +/- 0.495 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 121.074 -3.371 RESID 10 (N): HA 4.524 4.524 4.518 0.006 RESID 10 (N): C 177.151 177.151 177.357 -0.206 RESID 10 (N): CA 56.552 56.552 55.347 1.205 RESID 10 (N): CB 36.901 36.901 38.213 -1.312 RESID 10 (N): H 8.639 8.639 8.889 -0.250 RESID 11 (K): N 119.205 119.205 120.705 -1.500 RESID 11 (K): HA 4.059 4.059 3.988 0.071 RESID 11 (K): C 178.916 178.916 178.475 0.441 RESID 11 (K): CA 60.061 60.061 59.682 0.379 RESID 11 (K): CB 32.691 32.691 31.960 0.731 RESID 11 (K): H 7.559 7.559 8.433 -0.874 RESID 12 (K): N 119.881 119.881 119.360 0.521 RESID 12 (K): HA 4.055 4.055 3.970 0.085 RESID 12 (K): C 179.607 179.607 178.847 0.760 RESID 12 (K): CA 59.430 59.430 59.727 -0.297 RESID 12 (K): CB 32.412 32.412 32.248 0.164 RESID 12 (K): H 7.907 7.907 7.686 0.221 RESID 13 (Q): N 119.409 119.409 118.896 0.513 RESID 13 (Q): HA 4.104 4.104 4.064 0.040 RESID 13 (Q): C 178.532 178.532 177.815 0.717 RESID 13 (Q): CA 58.458 58.458 58.518 -0.060 RESID 13 (Q): CB 28.259 28.259 28.634 -0.375 RESID 13 (Q): H 8.338 8.338 7.703 0.635 RESID 14 (A): N 123.211 123.211 123.411 -0.200 RESID 14 (A): HA 3.772 3.772 3.832 -0.060 RESID 14 (A): C 178.458 178.458 179.179 -0.721 RESID 14 (A): CA 55.800 55.800 55.111 0.689 RESID 14 (A): CB 18.915 18.915 18.201 0.714 RESID 14 (A): H 8.327 8.327 8.545 -0.218 RESID 15 (L): N 117.307 117.307 119.094 -1.787 RESID 15 (L): HA 4.165 4.165 4.053 0.113 RESID 15 (L): C 179.730 179.730 178.931 0.799 RESID 15 (L): CA 57.941 57.941 57.740 0.201 RESID 15 (L): CB 42.085 42.085 41.711 0.374 RESID 15 (L): H 7.655 7.655 7.817 -0.162 RESID 16 (K): N 119.952 119.952 119.712 0.240 RESID 16 (K): HA 4.111 4.111 3.929 0.182 RESID 16 (K): C 179.415 179.415 178.805 0.610 RESID 16 (K): CA 58.944 58.944 59.028 -0.084 RESID 16 (K): CB 31.595 31.595 31.777 -0.182 RESID 16 (K): H 7.367 7.367 7.387 -0.020 RESID 17 (E): N 119.005 119.005 119.335 -0.330 RESID 17 (E): HA 3.975 3.975 3.965 0.010 RESID 17 (E): C 179.079 179.079 178.877 0.202 RESID 17 (E): CA 59.337 59.337 58.825 0.513 RESID 17 (E): CB 28.601 28.601 29.057 -0.456 RESID 17 (E): H 7.980 7.980 8.417 -0.437 RESID 18 (K): N 120.489 120.489 120.800 -0.311 RESID 18 (K): HA 3.783 3.783 3.873 -0.090 RESID 18 (K): C 178.069 178.069 178.754 -0.685 RESID 18 (K): CA 60.251 60.251 60.030 0.221 RESID 18 (K): CB 31.055 31.055 32.501 -1.446 RESID 18 (K): H 8.613 8.613 8.262 0.351 RESID 19 (E): N 119.479 119.479 119.478 0.001 RESID 19 (E): HA 4.087 4.087 4.028 0.059 RESID 19 (E): C 179.398 179.398 178.941 0.457 RESID 19 (E): CA 59.448 59.448 59.281 0.167 RESID 19 (E): CB 29.267 29.267 29.619 -0.352 RESID 19 (E): H 7.922 7.922 8.009 -0.087 RESID 20 (L): N 120.554 120.554 120.560 -0.006 RESID 20 (L): HA 3.904 3.904 3.879 0.025 RESID 20 (L): C 181.275 181.275 179.074 2.201 RESID 20 (L): CA 57.742 57.742 57.488 0.254 RESID 20 (L): CB 40.112 40.112 40.565 -0.453 RESID 20 (L): H 7.863 7.863 8.416 -0.553 RESID 21 (G): N 109.231 109.231 106.779 2.452 RESID 21 (G): C 174.385 174.385 175.365 -0.980 RESID 21 (G): CA 48.076 48.076 46.580 1.496 RESID 21 (G): H 8.665 8.665 8.378 0.287 RESID 22 (N): N 122.002 122.002 120.566 1.436 RESID 22 (N): HA 4.626 4.626 4.409 0.217 RESID 22 (N): C 177.991 177.991 176.919 1.072 RESID 22 (N): CA 55.520 55.520 55.793 -0.273 RESID 22 (N): CB 37.460 37.460 38.777 -1.317 RESID 22 (N): H 9.024 9.024 8.035 0.989 RESID 23 (D): N 121.793 121.793 120.511 1.282 RESID 23 (D): HA 4.415 4.415 4.348 0.067 RESID 23 (D): C 178.140 178.140 177.974 0.166 RESID 23 (D): CA 57.755 57.755 57.237 0.518 RESID 23 (D): CB 40.997 40.997 40.797 0.200 RESID 23 (D): H 8.195 8.195 8.258 -0.063 RESID 24 (A): N 121.170 121.170 121.479 -0.309 RESID 24 (A): HA 4.195 4.195 3.936 0.259 RESID 24 (A): C 179.327 179.327 178.930 0.397 RESID 24 (A): CA 55.091 55.091 54.607 0.484 RESID 24 (A): CB 17.389 17.389 18.369 -0.980 RESID 24 (A): H 7.467 7.467 7.510 -0.043 RESID 25 (Y): N 121.325 121.325 119.487 1.838 RESID 25 (Y): HA 3.831 3.831 3.806 0.025 RESID 25 (Y): C 179.867 179.867 178.291 1.576 RESID 25 (Y): CA 61.572 61.572 61.938 -0.366 RESID 25 (Y): CB 39.214 39.214 38.688 0.526 RESID 25 (Y): H 9.096 9.096 8.496 0.600 RESID 26 (K): N 120.929 120.929 118.440 2.489 RESID 26 (K): HA 3.994 3.994 4.114 -0.120 RESID 26 (K): C 177.839 177.839 177.406 0.433 RESID 26 (K): CA 59.247 59.247 58.455 0.792 RESID 26 (K): CB 32.440 32.440 32.498 -0.058 RESID 26 (K): H 8.366 8.366 8.024 0.342 RESID 27 (K): N 117.106 117.106 118.447 -1.341 RESID 27 (K): HA 4.232 4.232 4.214 0.018 RESID 27 (K): C 175.324 175.324 175.570 -0.246 RESID 27 (K): CA 56.265 56.265 56.181 0.084 RESID 27 (K): CB 32.526 32.526 32.570 -0.044 RESID 27 (K): H 7.177 7.177 7.352 -0.175 RESID 28 (K): N 113.543 113.543 115.055 -1.512 RESID 28 (K): HA 2.681 2.681 2.944 -0.263 RESID 28 (K): C 174.474 174.474 174.935 -0.461 RESID 28 (K): CA 56.903 56.903 57.532 -0.629 RESID 28 (K): CB 28.111 28.111 30.461 -2.350 RESID 28 (K): H 7.723 7.723 7.243 0.480 RESID 29 (D): N 119.251 119.251 120.185 -0.934 RESID 29 (D): HA 4.797 4.797 4.723 0.074 RESID 29 (D): C 177.042 177.042 176.084 0.958 RESID 29 (D): CA 51.142 51.142 52.965 -1.823 RESID 29 (D): CB 38.331 38.331 39.396 -1.065 RESID 29 (D): H 7.992 7.992 8.162 -0.170 RESID 30 (F): N 120.112 120.112 119.803 0.309 RESID 30 (F): HA 4.255 4.255 4.141 0.114 RESID 30 (F): C 177.308 177.308 177.290 0.018 RESID 30 (F): CA 60.132 60.132 62.568 -2.436 RESID 30 (F): CB 37.682 37.682 38.877 -1.195 RESID 30 (F): H 7.265 7.265 7.518 -0.253 RESID 31 (D): N 119.332 119.332 118.467 0.865 RESID 31 (D): HA 4.466 4.466 4.400 0.066 RESID 31 (D): C 179.221 179.221 178.556 0.665 RESID 31 (D): CA 57.756 57.756 58.863 -1.107 RESID 31 (D): CB 39.998 39.998 40.322 -0.324 RESID 31 (D): H 8.665 8.665 8.819 -0.154 RESID 32 (T): N 118.678 118.678 115.971 2.707 RESID 32 (T): HA 3.793 3.793 4.028 -0.235 RESID 32 (T): C 175.714 175.714 176.064 -0.350 RESID 32 (T): CA 65.831 65.831 66.077 -0.246 RESID 32 (T): CB 67.220 67.220 68.607 -1.387 RESID 32 (T): H 7.344 7.344 7.943 -0.599 RESID 33 (A): N 123.065 123.065 125.998 -2.933 RESID 33 (A): HA 3.894 3.894 4.168 -0.274 RESID 33 (A): C 178.029 178.029 179.511 -1.482 RESID 33 (A): CA 56.260 56.260 55.412 0.848 RESID 33 (A): CB 18.047 18.047 18.281 -0.234 RESID 33 (A): H 8.030 8.030 8.664 -0.634 RESID 34 (L): N 114.841 114.841 118.721 -3.880 RESID 34 (L): HA 3.999 3.999 4.239 -0.240 RESID 34 (L): C 178.161 178.161 178.989 -0.828 RESID 34 (L): CA 58.525 58.525 57.898 0.627 RESID 34 (L): CB 42.114 42.114 41.315 0.799 RESID 34 (L): H 8.137 8.137 8.709 -0.572 RESID 35 (K): N 118.138 118.138 120.201 -2.063 RESID 35 (K): HA 4.054 4.054 3.925 0.129 RESID 35 (K): C 180.071 180.071 179.107 0.964 RESID 35 (K): CA 59.562 59.562 59.112 0.450 RESID 35 (K): CB 31.857 31.857 31.879 -0.022 RESID 35 (K): H 7.282 7.282 7.973 -0.691 RESID 36 (H): N 118.114 118.114 118.946 -0.832 RESID 36 (H): HA 4.476 4.476 4.495 -0.019 RESID 36 (H): C 177.998 177.998 177.972 0.026 RESID 36 (H): CA 59.763 59.763 59.416 0.347 RESID 36 (H): CB 28.203 28.203 30.113 -1.910 RESID 36 (H): H 7.441 7.441 7.774 -0.333 RESID 37 (Y): N 118.564 118.564 120.857 -2.293 RESID 37 (Y): HA 4.526 4.526 4.173 0.353 RESID 37 (Y): C 178.102 178.102 178.055 0.047 RESID 37 (Y): CA 58.850 58.850 61.592 -2.742 RESID 37 (Y): CB 37.550 37.550 37.873 -0.323 RESID 37 (Y): H 8.687 8.687 8.817 -0.130 RESID 38 (D): N 119.837 119.837 118.318 1.519 RESID 38 (D): HA 4.466 4.466 4.426 0.040 RESID 38 (D): C 178.674 178.674 178.560 0.114 RESID 38 (D): CA 57.648 57.648 57.340 0.308 RESID 38 (D): CB 40.916 40.916 40.950 -0.034 RESID 38 (D): H 8.889 8.889 8.617 0.272 RESID 39 (K): N 120.361 120.361 120.231 0.130 RESID 39 (K): HA 4.135 4.135 4.020 0.115 RESID 39 (K): C 178.441 178.441 178.454 -0.013 RESID 39 (K): CA 58.144 58.144 58.809 -0.665 RESID 39 (K): CB 31.169 31.169 31.994 -0.825 RESID 39 (K): H 7.491 7.491 7.725 -0.234 RESID 40 (A): N 121.644 121.644 121.282 0.362 RESID 40 (A): HA 3.651 3.651 3.784 -0.133 RESID 40 (A): C 177.643 177.643 178.892 -1.249 RESID 40 (A): CA 55.836 55.836 55.270 0.566 RESID 40 (A): CB 16.420 16.420 17.847 -1.427 RESID 40 (A): H 8.268 8.268 8.454 -0.186 RESID 41 (K): N 116.080 116.080 119.033 -2.953 RESID 41 (K): HA 4.185 4.185 4.393 -0.208 RESID 41 (K): C 177.820 177.820 177.886 -0.066 RESID 41 (K): CA 58.598 58.598 58.933 -0.335 RESID 41 (K): CB 32.158 32.158 32.575 -0.417 RESID 41 (K): H 7.843 7.843 7.832 0.011 RESID 42 (E): N 117.455 117.455 118.573 -1.118 RESID 42 (E): HA 3.964 3.964 4.186 -0.222 RESID 42 (E): C 179.200 179.200 179.090 0.110 RESID 42 (E): CA 58.659 58.659 58.651 0.008 RESID 42 (E): CB 30.102 30.102 29.954 0.148 RESID 42 (E): H 7.648 7.648 7.673 -0.026 RESID 43 (L): N 118.635 118.635 119.255 -0.620 RESID 43 (L): HA 4.155 4.155 4.060 0.095 RESID 43 (L): C 177.325 177.325 177.425 -0.100 RESID 43 (L): CA 56.839 56.839 57.553 -0.714 RESID 43 (L): CB 43.710 43.710 42.754 0.956 RESID 43 (L): H 7.896 7.896 8.051 -0.155 RESID 44 (D): N 115.803 115.803 115.572 0.231 RESID 44 (D): HA 5.126 5.126 5.054 0.072 RESID 44 (D): C 173.760 173.760 174.698 -0.938 RESID 44 (D): CA 51.218 51.218 51.534 -0.316 RESID 44 (D): CB 41.574 41.574 42.477 -0.903 RESID 44 (D): H 8.135 8.135 8.173 -0.038 RESID 45 (P): HA 4.942 4.942 4.600 0.342 RESID 45 (P): C 177.821 177.821 177.037 0.784 RESID 45 (P): CA 64.370 64.370 64.237 0.133 RESID 45 (P): CB 32.727 32.727 32.527 0.200 RESID 46 (T): N 107.971 107.971 110.365 -2.394 RESID 46 (T): HA 4.294 4.294 4.178 0.116 RESID 46 (T): C 172.614 172.614 174.846 -2.232 RESID 46 (T): CA 61.468 61.468 62.737 -1.270 RESID 46 (T): CB 69.093 69.093 68.723 0.370 RESID 46 (T): H 7.774 7.774 8.039 -0.265 RESID 47 (N): N 119.032 119.032 121.972 -2.940 RESID 47 (N): HA 4.697 4.697 4.713 -0.016 RESID 47 (N): C 176.334 176.334 175.911 0.423 RESID 47 (N): CA 51.636 51.636 51.763 -0.127 RESID 47 (N): CB 39.596 39.596 38.431 1.165 RESID 47 (N): H 6.934 6.934 7.602 -0.668 RESID 48 (M): N 126.118 126.118 123.876 2.242 RESID 48 (M): HA 3.894 3.894 4.138 -0.244 RESID 48 (M): C 176.775 176.775 177.006 -0.231 RESID 48 (M): CA 58.860 58.860 59.702 -0.842 RESID 48 (M): CB 33.061 33.061 32.270 0.791 RESID 48 (M): H 9.810 9.810 7.683 2.127 RESID 49 (T): N 115.234 115.234 116.812 -1.578 RESID 49 (T): HA 4.011 4.011 3.936 0.075 RESID 49 (T): C 176.164 176.164 176.502 -0.338 RESID 49 (T): CA 64.980 64.980 65.883 -0.903 RESID 49 (T): CB 68.242 68.242 68.418 -0.177 RESID 49 (T): H 8.090 8.090 7.549 0.541 RESID 50 (Y): N 120.071 120.071 119.973 0.098 RESID 50 (Y): HA 4.486 4.486 4.343 0.143 RESID 50 (Y): C 177.042 177.042 177.789 -0.747 RESID 50 (Y): CA 58.458 58.458 59.944 -1.486 RESID 50 (Y): CB 35.984 35.984 37.311 -1.327 RESID 50 (Y): H 6.527 6.527 7.619 -1.092 RESID 51 (I): N 117.326 117.326 120.219 -2.893 RESID 51 (I): HA 4.126 4.126 4.215 -0.089 RESID 51 (I): C 179.150 179.150 178.467 0.683 RESID 51 (I): CA 64.224 64.224 64.470 -0.246 RESID 51 (I): CB 38.432 38.432 38.018 0.414 RESID 51 (I): H 7.199 7.199 7.512 -0.313 RESID 52 (T): N 113.374 113.374 112.977 0.397 RESID 52 (T): HA 3.858 3.858 3.984 -0.126 RESID 52 (T): C 177.878 177.878 176.656 1.222 RESID 52 (T): CA 65.977 65.977 65.668 0.309 RESID 52 (T): CB 67.512 67.512 68.315 -0.803 RESID 52 (T): H 8.208 8.208 8.390 -0.182 RESID 53 (N): N 121.924 121.924 119.418 2.506 RESID 53 (N): HA 4.165 4.165 4.242 -0.077 RESID 53 (N): C 177.323 177.323 176.801 0.522 RESID 53 (N): CA 56.151 56.151 55.672 0.479 RESID 53 (N): CB 35.884 35.884 38.260 -2.376 RESID 53 (N): H 8.241 8.241 7.539 0.702 RESID 54 (Q): N 117.889 117.889 120.427 -2.538 RESID 54 (Q): HA 3.934 3.934 3.765 0.169 RESID 54 (Q): C 178.282 178.282 178.191 0.091 RESID 54 (Q): CA 59.963 59.963 59.093 0.870 RESID 54 (Q): CB 29.591 29.591 28.693 0.898 RESID 54 (Q): H 7.182 7.182 8.197 -1.015 RESID 55 (A): N 120.928 120.928 121.334 -0.406 RESID 55 (A): HA 4.114 4.114 4.105 0.009 RESID 55 (A): C 179.380 179.380 179.276 0.104 RESID 55 (A): CA 55.950 55.950 55.057 0.893 RESID 55 (A): CB 19.430 19.430 18.224 1.206 RESID 55 (A): H 8.342 8.342 8.232 0.110 RESID 56 (A): N 120.262 120.262 119.882 0.380 RESID 56 (A): HA 3.994 3.994 4.135 -0.141 RESID 56 (A): C 179.699 179.699 179.644 0.055 RESID 56 (A): CA 55.448 55.448 54.625 0.823 RESID 56 (A): CB 17.911 17.911 18.211 -0.300 RESID 56 (A): H 8.054 8.054 7.547 0.507 RESID 57 (V): N 117.872 117.872 119.161 -1.289 RESID 57 (V): HA 3.372 3.372 3.950 -0.578 RESID 57 (V): C 177.644 177.644 177.815 -0.171 RESID 57 (V): CA 67.187 67.187 66.794 0.393 RESID 57 (V): CB 30.667 30.667 31.991 -1.324 RESID 57 (V): H 7.432 7.432 7.656 -0.224 RESID 58 (Y): N 116.392 116.392 119.489 -3.097 RESID 58 (Y): HA 3.954 3.954 4.077 -0.123 RESID 58 (Y): C 177.325 177.325 178.052 -0.727 RESID 58 (Y): CA 64.370 64.370 61.627 2.743 RESID 58 (Y): CB 37.190 37.190 37.830 -0.639 RESID 58 (Y): H 7.658 7.658 7.840 -0.182 RESID 59 (F): N 120.039 120.039 118.700 1.339 RESID 59 (F): HA 3.813 3.813 3.690 0.123 RESID 59 (F): C 178.548 178.548 176.757 1.791 RESID 59 (F): CA 62.070 62.070 61.958 0.112 RESID 59 (F): CB 38.693 38.693 39.230 -0.537 RESID 59 (F): H 8.591 8.591 8.538 0.053 RESID 60 (E): N 121.020 121.020 117.065 3.955 RESID 60 (E): HA 4.034 4.034 3.902 0.132 RESID 60 (E): C 178.836 178.836 177.884 0.952 RESID 60 (E): CA 58.890 58.890 57.826 1.064 RESID 60 (E): CB 28.860 28.860 28.596 0.264 RESID 60 (E): H 8.085 8.085 7.557 0.528 RESID 61 (K): N 115.767 115.767 116.926 -1.159 RESID 61 (K): HA 4.074 4.074 3.954 0.120 RESID 61 (K): C 176.582 176.582 177.733 -1.151 RESID 61 (K): CA 57.154 57.154 57.576 -0.422 RESID 61 (K): CB 32.774 32.774 32.766 0.008 RESID 61 (K): H 7.675 7.675 8.173 -0.498 RESID 62 (G): N 107.292 107.292 106.126 1.166 RESID 62 (G): C 172.915 172.915 174.184 -1.269 RESID 62 (G): CA 44.512 44.512 44.554 -0.042 RESID 62 (G): H 7.488 7.488 7.470 0.018 RESID 63 (D): N 120.929 120.929 123.300 -2.371 RESID 63 (D): HA 4.696 4.696 4.831 -0.135 RESID 63 (D): C 175.962 175.962 175.948 0.014 RESID 63 (D): CA 50.920 50.920 52.951 -2.031 RESID 63 (D): CB 39.482 39.482 39.425 0.057 RESID 63 (D): H 7.865 7.865 8.138 -0.273 RESID 64 (Y): N 122.072 122.072 120.589 1.483 RESID 64 (Y): HA 3.974 3.974 4.080 -0.106 RESID 64 (Y): C 177.839 177.839 177.145 0.694 RESID 64 (Y): CA 60.908 60.908 62.008 -1.100 RESID 64 (Y): CB 36.905 36.905 37.749 -0.844 RESID 64 (Y): H 7.103 7.103 7.406 -0.303 RESID 65 (N): N 118.456 118.456 116.136 2.320 RESID 65 (N): HA 4.315 4.315 4.282 0.033 RESID 65 (N): C 177.432 177.432 177.193 0.239 RESID 65 (N): CA 56.990 56.990 55.918 1.072 RESID 65 (N): CB 38.213 38.213 37.983 0.230 RESID 65 (N): H 8.742 8.742 8.589 0.153 RESID 66 (K): N 121.459 121.459 121.586 -0.127 RESID 66 (K): HA 3.884 3.884 3.929 -0.045 RESID 66 (K): C 178.193 178.193 178.080 0.113 RESID 66 (K): CA 57.756 57.756 58.167 -0.411 RESID 66 (K): CB 31.757 31.757 31.561 0.196 RESID 66 (K): H 7.619 7.619 7.310 0.309 RESID 67 (C): N 116.063 116.063 118.830 -2.767 RESID 67 (C): HA 4.034 4.034 4.147 -0.113 RESID 67 (C): C 176.346 176.346 176.658 -0.312 RESID 67 (C): CA 62.672 62.672 62.602 0.070 RESID 67 (C): CB 26.239 26.239 27.322 -1.083 RESID 67 (C): H 7.860 7.860 8.058 -0.198 RESID 68 (R): N 118.942 118.942 120.873 -1.931 RESID 68 (R): HA 4.183 4.183 3.842 0.341 RESID 68 (R): C 177.441 177.441 177.924 -0.483 RESID 68 (R): CA 59.337 59.337 59.065 0.272 RESID 68 (R): CB 29.733 29.733 29.284 0.449 RESID 68 (R): H 8.257 8.257 7.793 0.464 RESID 69 (E): N 119.700 119.700 120.010 -0.310 RESID 69 (E): HA 3.994 3.994 3.908 0.086 RESID 69 (E): C 180.035 180.035 179.141 0.894 RESID 69 (E): CA 59.261 59.261 59.608 -0.347 RESID 69 (E): CB 29.764 29.764 29.404 0.360 RESID 69 (E): H 7.974 7.974 7.979 -0.005 RESID 70 (L): N 119.268 119.268 118.737 0.531 RESID 70 (L): HA 4.104 4.104 3.999 0.105 RESID 70 (L): C 179.038 179.038 178.954 0.084 RESID 70 (L): CA 57.555 57.555 57.687 -0.132 RESID 70 (L): CB 42.105 42.105 42.021 0.084 RESID 70 (L): H 8.078 8.078 8.345 -0.267 RESID 71 (C): N 118.150 118.150 119.087 -0.937 RESID 71 (C): HA 3.904 3.904 3.873 0.031 RESID 71 (C): C 176.670 176.670 176.764 -0.094 RESID 71 (C): CA 65.758 65.758 65.104 0.654 RESID 71 (C): CB 28.359 28.359 27.077 1.282 RESID 71 (C): H 8.525 8.525 8.092 0.433 RESID 72 (E): N 118.476 118.476 119.494 -1.018 RESID 72 (E): HA 3.934 3.934 3.790 0.144 RESID 72 (E): C 179.660 179.660 178.476 1.184 RESID 72 (E): CA 60.351 60.351 59.469 0.882 RESID 72 (E): CB 29.563 29.563 29.271 0.292 RESID 72 (E): H 8.300 8.300 8.168 0.132 RESID 73 (K): N 120.889 120.889 120.342 0.547 RESID 73 (K): HA 4.205 4.205 4.030 0.175 RESID 73 (K): C 178.193 178.193 178.682 -0.489 RESID 73 (K): CA 58.232 58.232 58.991 -0.759 RESID 73 (K): CB 31.369 31.369 32.026 -0.657 RESID 73 (K): H 7.705 7.705 7.454 0.251 RESID 74 (A): N 121.229 121.229 122.424 -1.195 RESID 74 (A): HA 3.914 3.914 3.985 -0.071 RESID 74 (A): C 179.242 179.242 179.605 -0.363 RESID 74 (A): CA 55.135 55.135 55.177 -0.042 RESID 74 (A): CB 18.527 18.527 18.360 0.167 RESID 74 (A): H 8.790 8.790 8.375 0.415 RESID 75 (I): N 118.494 118.494 119.451 -0.957 RESID 75 (I): HA 3.312 3.312 3.636 -0.324 RESID 75 (I): C 176.836 176.836 178.187 -1.351 RESID 75 (I): CA 66.184 66.184 65.067 1.117 RESID 75 (I): CB 38.392 38.392 37.640 0.752 RESID 75 (I): H 8.043 8.043 8.448 -0.405 RESID 76 (E): N 119.775 119.775 120.393 -0.618 RESID 76 (E): HA 4.044 4.044 4.031 0.013 RESID 76 (E): C 179.716 179.716 179.188 0.528 RESID 76 (E): CA 59.986 59.986 59.266 0.721 RESID 76 (E): CB 29.664 29.664 29.173 0.491 RESID 76 (E): H 7.515 7.515 8.149 -0.634 RESID 77 (V): N 120.392 120.392 119.378 1.014 RESID 77 (V): HA 3.743 3.743 3.728 0.015 RESID 77 (V): C 179.291 179.291 177.961 1.330 RESID 77 (V): CA 66.413 66.413 66.053 0.360 RESID 77 (V): CB 32.432 32.432 31.696 0.736 RESID 77 (V): H 8.211 8.211 8.256 -0.045 RESID 78 (G): N 109.996 109.996 107.635 2.361 RESID 78 (G): C 176.722 176.722 175.665 1.057 RESID 78 (G): CA 48.073 48.073 46.989 1.084 RESID 78 (G): H 9.230 9.230 8.626 0.604 RESID 79 (R): N 121.556 121.556 120.728 0.828 RESID 79 (R): HA 4.185 4.185 4.147 0.038 RESID 79 (R): C 180.549 180.549 177.785 2.764 RESID 79 (R): CA 59.337 59.337 58.565 0.772 RESID 79 (R): CB 29.764 29.764 30.399 -0.635 RESID 79 (R): H 8.932 8.932 8.511 0.421 RESID 80 (E): N 119.918 119.918 118.979 0.939 RESID 80 (E): HA 4.155 4.155 4.294 -0.139 RESID 80 (E): C 177.361 177.361 177.687 -0.326 RESID 80 (E): CA 59.103 59.103 58.429 0.674 RESID 80 (E): CB 29.867 29.867 29.875 -0.008 RESID 80 (E): H 7.995 7.995 7.569 0.426 RESID 81 (N): N 114.100 114.100 116.734 -2.634 RESID 81 (N): HA 4.827 4.827 4.780 0.047 RESID 81 (N): C 173.323 173.323 173.883 -0.560 RESID 81 (N): CA 53.843 53.843 52.574 1.269 RESID 81 (N): CB 39.797 39.797 38.492 1.305 RESID 81 (N): H 7.745 7.745 8.048 -0.303 RESID 82 (R): N 116.935 116.935 113.192 3.743 RESID 82 (R): HA 4.040 4.040 3.984 0.056 RESID 82 (R): C 175.855 175.855 175.347 0.508 RESID 82 (R): CA 57.010 57.010 56.696 0.314 RESID 82 (R): CB 26.741 26.741 26.731 0.010 RESID 82 (R): H 7.844 7.844 7.614 0.230 RESID 83 (E): N 118.693 118.693 119.693 -1.000 RESID 83 (E): HA 4.152 4.152 4.315 -0.163 RESID 83 (E): C 175.359 175.359 176.185 -0.826 RESID 83 (E): CA 56.058 56.058 55.090 0.968 RESID 83 (E): CB 30.757 30.757 31.003 -0.246 RESID 83 (E): H 8.500 8.500 8.050 0.450 RESID 84 (D): N 122.634 122.634 121.568 1.066 RESID 84 (D): HA 4.413 4.413 4.313 0.100 RESID 84 (D): C 178.282 178.282 177.515 0.767 RESID 84 (D): CA 55.170 55.170 54.903 0.267 RESID 84 (D): CB 42.922 42.922 40.907 2.015 RESID 84 (D): H 8.688 8.688 8.487 0.201 RESID 85 (Y): N 126.492 126.492 124.411 2.081 RESID 85 (Y): HA 4.319 4.319 4.293 0.026 RESID 85 (Y): C 177.239 177.239 176.935 0.304 RESID 85 (Y): CA 60.059 60.059 58.970 1.089 RESID 85 (Y): CB 37.482 37.482 37.724 -0.242 RESID 85 (Y): H 8.028 8.028 8.130 -0.102 RESID 86 (R): N 121.266 121.266 119.768 1.498 RESID 86 (R): HA 3.659 3.659 4.233 -0.574 RESID 86 (R): C 180.383 180.383 178.778 1.605 RESID 86 (R): CA 59.255 59.255 59.206 0.049 RESID 86 (R): CB 29.453 29.453 29.519 -0.066 RESID 86 (R): H 8.143 8.143 7.253 0.890 RESID 87 (Q): N 117.112 117.112 119.592 -2.480 RESID 87 (Q): HA 4.200 4.200 4.113 0.087 RESID 87 (Q): C 179.575 179.575 178.437 1.138 RESID 87 (Q): CA 57.661 57.661 58.561 -0.900 RESID 87 (Q): CB 28.787 28.787 28.256 0.531 RESID 87 (Q): H 7.778 7.778 7.949 -0.171 RESID 88 (I): N 121.842 121.842 120.495 1.347 RESID 88 (I): HA 3.446 3.446 3.614 -0.168 RESID 88 (I): C 178.069 178.069 177.964 0.105 RESID 88 (I): CA 64.830 64.830 65.308 -0.478 RESID 88 (I): CB 36.994 36.994 37.779 -0.785 RESID 88 (I): H 7.240 7.240 7.917 -0.677 RESID 89 (A): N 120.560 120.560 122.353 -1.793 RESID 89 (A): HA 4.355 4.355 4.388 -0.033 RESID 89 (A): C 182.001 182.001 180.114 1.887 RESID 89 (A): CA 56.408 56.408 55.593 0.815 RESID 89 (A): CB 20.312 20.312 18.376 1.936 RESID 89 (A): H 8.583 8.583 8.623 -0.040 RESID 90 (K): N 120.302 120.302 118.997 1.305 RESID 90 (K): HA 4.165 4.165 4.102 0.063 RESID 90 (K): C 178.884 178.884 178.798 0.086 RESID 90 (K): CA 59.523 59.523 58.230 1.292 RESID 90 (K): CB 32.805 32.805 31.730 1.075 RESID 90 (K): H 7.604 7.604 7.865 -0.261 RESID 91 (A): N 124.336 124.336 123.415 0.921 RESID 91 (A): HA 4.183 4.183 4.077 0.106 RESID 91 (A): C 179.770 179.770 179.643 0.127 RESID 91 (A): CA 55.520 55.520 54.939 0.581 RESID 91 (A): CB 17.816 17.816 18.047 -0.232 RESID 91 (A): H 7.595 7.595 8.237 -0.642 RESID 92 (Y): N 115.829 115.829 119.337 -3.508 RESID 92 (Y): HA 4.571 4.571 4.177 0.394 RESID 92 (Y): C 178.689 178.689 178.206 0.483 RESID 92 (Y): CA 61.813 61.813 61.524 0.289 RESID 92 (Y): CB 38.578 38.578 37.818 0.760 RESID 92 (Y): H 7.915 7.915 8.456 -0.541 RESID 93 (A): N 120.944 120.944 121.279 -0.335 RESID 93 (A): HA 4.185 4.185 4.273 -0.088 RESID 93 (A): C 178.416 178.416 179.452 -1.036 RESID 93 (A): CA 55.950 55.950 55.428 0.522 RESID 93 (A): CB 18.002 18.002 18.322 -0.320 RESID 93 (A): H 8.221 8.221 8.959 -0.738 RESID 94 (R): N 119.009 119.009 118.958 0.051 RESID 94 (R): HA 4.047 4.047 4.079 -0.032 RESID 94 (R): C 179.238 179.238 178.557 0.681 RESID 94 (R): CA 59.223 59.223 59.140 0.083 RESID 94 (R): CB 27.950 27.950 30.292 -2.342 RESID 94 (R): H 7.999 7.999 7.964 0.035 RESID 95 (I): N 120.696 120.696 120.423 0.273 RESID 95 (I): HA 3.370 3.370 3.636 -0.266 RESID 95 (I): C 180.301 180.301 177.952 2.349 RESID 95 (I): CA 66.708 66.708 65.152 1.556 RESID 95 (I): CB 37.811 37.811 37.651 0.160 RESID 95 (I): H 7.833 7.833 8.616 -0.783 RESID 96 (G): N 108.871 108.871 106.846 2.025 RESID 96 (G): C 174.651 174.651 175.835 -1.184 RESID 96 (G): CA 48.910 48.910 47.256 1.654 RESID 96 (G): H 8.647 8.647 8.851 -0.204 RESID 97 (N): N 120.231 120.231 120.320 -0.089 RESID 97 (N): HA 4.859 4.859 4.888 -0.029 RESID 97 (N): C 178.056 178.056 178.260 -0.204 RESID 97 (N): CA 55.334 55.334 55.512 -0.178 RESID 97 (N): CB 37.739 37.739 38.648 -0.909 RESID 97 (N): H 9.392 9.392 8.478 0.914 RESID 98 (S): N 119.411 119.411 117.529 1.882 RESID 98 (S): HA 3.983 3.983 4.444 -0.461 RESID 98 (S): C 174.046 174.046 176.718 -2.672 RESID 98 (S): CA 62.700 62.700 62.461 0.239 RESID 98 (S): CB 62.675 62.675 63.111 -0.437 RESID 98 (S): H 8.485 8.485 8.252 0.233 RESID 99 (Y): N 121.027 121.027 121.836 -0.809 RESID 99 (Y): HA 4.385 4.385 4.412 -0.027 RESID 99 (Y): C 178.606 178.606 178.177 0.429 RESID 99 (Y): CA 62.037 62.037 60.497 1.540 RESID 99 (Y): CB 37.277 37.277 37.897 -0.620 RESID 99 (Y): H 7.370 7.370 7.792 -0.422 RESID 100 (F): N 123.698 123.698 119.605 4.093 RESID 100 (F): HA 3.635 3.635 4.037 -0.402 RESID 100 (F): C 179.898 179.898 176.824 3.074 RESID 100 (F): CA 62.062 62.062 61.264 0.798 RESID 100 (F): CB 40.139 40.139 39.451 0.688 RESID 100 (F): H 9.013 9.013 8.590 0.423 RESID 101 (K): N 118.902 118.902 117.610 1.292 RESID 101 (K): HA 4.105 4.105 4.027 0.078 RESID 101 (K): C 177.609 177.609 177.440 0.169 RESID 101 (K): CA 57.734 57.734 57.293 0.441 RESID 101 (K): CB 31.574 31.574 31.895 -0.321 RESID 101 (K): H 8.164 8.164 7.600 0.564 RESID 102 (E): N 115.711 115.711 118.315 -2.604 RESID 102 (E): HA 4.272 4.272 4.025 0.247 RESID 102 (E): C 174.433 174.433 176.042 -1.609 RESID 102 (E): CA 56.337 56.337 56.394 -0.057 RESID 102 (E): CB 31.222 31.222 29.660 1.562 RESID 102 (E): H 6.833 6.833 7.405 -0.572 RESID 103 (E): N 112.620 112.620 113.656 -1.036 RESID 103 (E): HA 2.649 2.649 3.087 -0.438 RESID 103 (E): C 174.956 174.956 174.963 -0.007 RESID 103 (E): CA 57.082 57.082 57.234 -0.152 RESID 103 (E): CB 26.081 26.081 27.529 -1.448 RESID 103 (E): H 7.640 7.640 7.746 -0.106 RESID 104 (K): N 121.427 121.427 119.955 1.472 RESID 104 (K): HA 4.468 4.468 4.455 0.013 RESID 104 (K): C 177.520 177.520 176.059 1.461 RESID 104 (K): CA 53.824 53.824 54.620 -0.796 RESID 104 (K): CB 30.922 30.922 31.244 -0.322 RESID 104 (K): H 7.772 7.772 7.994 -0.222 RESID 105 (Y): N 117.967 117.967 120.223 -2.256 RESID 105 (Y): HA 3.947 3.947 4.180 -0.233 RESID 105 (Y): C 177.255 177.255 177.800 -0.545 RESID 105 (Y): CA 62.596 62.596 61.901 0.695 RESID 105 (Y): CB 38.484 38.484 38.060 0.424 RESID 105 (Y): H 6.795 6.795 7.472 -0.677 RESID 106 (K): N 119.458 119.458 119.352 0.106 RESID 106 (K): HA 3.975 3.975 3.931 0.044 RESID 106 (K): C 179.224 179.224 178.793 0.431 RESID 106 (K): CA 60.318 60.318 59.590 0.728 RESID 106 (K): CB 31.858 31.858 31.699 0.159 RESID 106 (K): H 8.743 8.743 8.526 0.217 RESID 107 (D): N 119.634 119.634 119.398 0.236 RESID 107 (D): HA 4.195 4.195 4.308 -0.113 RESID 107 (D): C 177.520 177.520 177.957 -0.437 RESID 107 (D): CA 57.196 57.196 57.357 -0.161 RESID 107 (D): CB 39.787 39.787 39.869 -0.082 RESID 107 (D): H 7.483 7.483 7.559 -0.076 RESID 108 (A): N 120.467 120.467 123.692 -3.225 RESID 108 (A): HA 4.053 4.053 4.028 0.025 RESID 108 (A): C 177.963 177.963 179.223 -1.260 RESID 108 (A): CA 56.058 56.058 55.385 0.673 RESID 108 (A): CB 17.795 17.795 18.769 -0.974 RESID 108 (A): H 8.039 8.039 7.969 0.070 RESID 109 (I): N 116.973 116.973 117.747 -0.774 RESID 109 (I): HA 3.882 3.882 3.902 -0.020 RESID 109 (I): C 177.475 177.475 177.581 -0.106 RESID 109 (I): CA 65.947 65.947 66.045 -0.098 RESID 109 (I): CB 39.394 39.394 37.883 1.512 RESID 109 (I): H 8.305 8.305 8.445 -0.140 RESID 110 (H): N 119.014 119.014 121.013 -1.999 RESID 110 (H): HA 4.232 4.232 4.080 0.152 RESID 110 (H): C 178.494 178.494 177.071 1.423 RESID 110 (H): CA 59.968 59.968 60.300 -0.332 RESID 110 (H): CB 29.898 29.898 29.653 0.245 RESID 110 (H): H 7.644 7.644 7.583 0.061 RESID 111 (F): N 116.069 116.069 117.341 -1.272 RESID 111 (F): HA 3.947 3.947 4.253 -0.306 RESID 111 (F): C 178.919 178.919 178.094 0.825 RESID 111 (F): CA 63.889 63.889 61.449 2.440 RESID 111 (F): CB 38.742 38.742 38.740 0.002 RESID 111 (F): H 7.731 7.731 8.005 -0.274 RESID 112 (Y): N 122.350 122.350 120.931 1.419 RESID 112 (Y): HA 4.592 4.592 4.172 0.420 RESID 112 (Y): C 178.759 178.759 178.048 0.711 RESID 112 (Y): CA 58.696 58.696 60.654 -1.958 RESID 112 (Y): CB 36.262 36.262 37.479 -1.217 RESID 112 (Y): H 9.586 9.586 8.568 1.018 RESID 113 (N): N 118.773 118.773 116.809 1.964 RESID 113 (N): HA 4.536 4.536 4.358 0.178 RESID 113 (N): C 179.016 179.016 177.484 1.532 RESID 113 (N): CA 56.710 56.710 56.118 0.592 RESID 113 (N): CB 37.532 37.532 38.231 -0.699 RESID 113 (N): H 8.939 8.939 8.631 0.308 RESID 114 (K): N 121.153 121.153 118.982 2.171 RESID 114 (K): HA 3.761 3.761 3.765 -0.004 RESID 114 (K): C 178.601 178.601 177.907 0.694 RESID 114 (K): CA 59.409 59.409 58.549 0.860 RESID 114 (K): CB 30.541 30.541 31.386 -0.845 RESID 114 (K): H 7.343 7.343 7.645 -0.302 RESID 115 (S): N 112.124 112.124 116.147 -4.023 RESID 115 (S): HA 4.208 4.208 4.332 -0.124 RESID 115 (S): C 176.635 176.635 176.241 0.394 RESID 115 (S): CA 62.616 62.616 61.616 1.000 RESID 115 (S): CB 63.713 63.713 63.108 0.605 RESID 115 (S): H 8.017 8.017 7.815 0.202 RESID 116 (L): N 117.778 117.778 120.891 -3.113 RESID 116 (L): HA 4.151 4.151 4.056 0.095 RESID 116 (L): C 178.034 178.034 178.502 -0.468 RESID 116 (L): CA 57.010 57.010 57.041 -0.031 RESID 116 (L): CB 42.114 42.114 40.785 1.329 RESID 116 (L): H 8.741 8.741 8.344 0.397 RESID 117 (A): N 119.035 119.035 120.176 -1.141 RESID 117 (A): HA 4.049 4.049 4.072 -0.023 RESID 117 (A): C 179.291 179.291 179.317 -0.026 RESID 117 (A): CA 54.031 54.031 54.353 -0.322 RESID 117 (A): CB 18.189 18.189 18.565 -0.376 RESID 117 (A): H 7.657 7.657 7.442 0.215 RESID 118 (E): N 116.735 116.735 117.385 -0.650 RESID 118 (E): HA 4.352 4.352 4.327 0.025 RESID 118 (E): C 176.847 176.847 177.033 -0.186 RESID 118 (E): CA 57.641 57.641 57.591 0.050 RESID 118 (E): CB 30.395 30.395 31.392 -0.997 RESID 118 (E): H 7.318 7.318 7.684 -0.366 RESID 119 (H): N 117.007 117.007 119.273 -2.266 RESID 119 (H): HA 4.792 4.792 4.859 -0.067 RESID 119 (H): C 172.886 172.886 173.570 -0.684 RESID 119 (H): CA 55.779 55.779 54.261 1.518 RESID 119 (H): CB 33.689 33.689 31.728 1.961 RESID 119 (H): H 8.399 8.399 8.656 -0.257 RESID 120 (R): N 130.659 130.659 127.851 2.808 RESID 120 (R): HA 4.152 4.152 4.244 -0.092 RESID 120 (R): C 175.063 175.063 174.905 0.158 RESID 120 (R): CA 57.827 57.827 57.436 0.391 RESID 120 (R): CB 29.737 29.737 30.478 -0.741 RESID 120 (R): H 8.806 8.806 8.852 -0.046 RESID 121 (T): N 113.999 113.999 117.755 -3.756 RESID 121 (T): HA 4.787 4.787 4.709 0.078 RESID 121 (T): C 173.217 173.217 172.822 0.395 RESID 121 (T): CA 57.638 57.638 58.859 -1.221 RESID 121 (T): CB 70.679 70.679 70.562 0.117 RESID 121 (T): H 6.599 6.599 7.688 -1.089 RESID 122 (P): HA 4.256 4.256 4.381 -0.125 RESID 122 (P): CA 64.809 64.809 64.759 0.050 RESID 122 (P): CB 31.760 31.760 31.910 -0.150 RESID 123 (D): N 115.898 115.898 118.248 -2.350 RESID 123 (D): HA 4.292 4.292 4.372 -0.080 RESID 123 (D): C 178.477 178.477 178.549 -0.072 RESID 123 (D): CA 56.844 56.844 57.624 -0.780 RESID 123 (D): CB 40.159 40.159 40.318 -0.159 RESID 123 (D): H 8.642 8.642 8.826 -0.184 RESID 124 (V): N 119.650 119.650 119.934 -0.284 RESID 124 (V): HA 3.332 3.332 3.426 -0.094 RESID 124 (V): C 177.166 177.166 178.093 -0.927 RESID 124 (V): CA 66.133 66.133 65.590 0.543 RESID 124 (V): CB 31.129 31.129 31.633 -0.504 RESID 124 (V): H 7.045 7.045 7.247 -0.202 RESID 125 (L): N 121.626 121.626 121.349 0.277 RESID 125 (L): HA 3.927 3.927 3.877 0.050 RESID 125 (L): C 178.548 178.548 178.173 0.375 RESID 125 (L): CA 58.671 58.671 57.991 0.680 RESID 125 (L): CB 41.866 41.866 41.746 0.120 RESID 125 (L): H 7.547 7.547 8.047 -0.500 RESID 126 (K): N 117.377 117.377 118.174 -0.797 RESID 126 (K): HA 4.014 4.014 3.822 0.192 RESID 126 (K): C 179.345 179.345 178.732 0.613 RESID 126 (K): CA 59.462 59.462 59.462 -0.000 RESID 126 (K): CB 32.367 32.367 32.153 0.214 RESID 126 (K): H 7.795 7.795 8.124 -0.329 RESID 127 (K): N 119.985 119.985 119.286 0.699 RESID 127 (K): HA 3.903 3.903 3.892 0.011 RESID 127 (K): C 177.910 177.910 178.628 -0.718 RESID 127 (K): CA 58.127 58.127 58.440 -0.313 RESID 127 (K): CB 31.595 31.595 31.414 0.181 RESID 127 (K): H 7.342 7.342 7.525 -0.183 RESID 128 (C): N 119.772 119.772 118.624 1.148 RESID 128 (C): HA 4.071 4.071 4.231 -0.160 RESID 128 (C): C 176.718 176.718 177.049 -0.331 RESID 128 (C): CA 63.133 63.133 63.164 -0.031 RESID 128 (C): CB 26.288 26.288 26.444 -0.156 RESID 128 (C): H 8.271 8.271 8.370 -0.099 RESID 129 (Q): N 117.454 117.454 118.211 -0.757 RESID 129 (Q): HA 4.163 4.163 4.021 0.142 RESID 129 (Q): C 179.492 179.492 178.649 0.843 RESID 129 (Q): CA 59.037 59.037 58.590 0.447 RESID 129 (Q): CB 28.057 28.057 28.209 -0.152 RESID 129 (Q): H 8.277 8.277 8.238 0.039 RESID 130 (Q): N 120.672 120.672 120.907 -0.235 RESID 130 (Q): HA 4.124 4.124 4.147 -0.023 RESID 130 (Q): C 178.388 178.388 177.680 0.708 RESID 130 (Q): CA 59.130 59.130 58.730 0.400 RESID 130 (Q): CB 28.336 28.336 28.298 0.038 RESID 130 (Q): H 8.209 8.209 7.669 0.540 RESID 131 (A): N 121.550 121.550 121.930 -0.380 RESID 131 (A): HA 4.022 4.022 4.048 -0.026 RESID 131 (A): C 178.280 178.280 179.410 -1.130 RESID 131 (A): CA 55.499 55.499 55.589 -0.090 RESID 131 (A): CB 18.589 18.589 18.917 -0.328 RESID 131 (A): H 8.488 8.488 8.665 -0.177 RESID 132 (E): N 116.853 116.853 117.783 -0.930 RESID 132 (E): HA 3.882 3.882 4.073 -0.191 RESID 132 (E): C 178.937 178.937 179.034 -0.097 RESID 132 (E): CA 59.803 59.803 59.171 0.632 RESID 132 (E): CB 30.321 30.321 29.143 1.178 RESID 132 (E): H 8.516 8.516 8.048 0.468 RESID 133 (K): N 120.138 120.138 119.783 0.355 RESID 133 (K): HA 3.994 3.994 4.121 -0.127 RESID 133 (K): C 178.618 178.618 178.706 -0.088 RESID 133 (K): CA 59.503 59.503 58.685 0.818 RESID 133 (K): CB 32.412 32.412 32.245 0.168 RESID 133 (K): H 7.867 7.867 7.499 0.368 RESID 134 (I): N 119.746 119.746 121.440 -1.694 RESID 134 (I): HA 3.612 3.612 3.884 -0.272 RESID 134 (I): C 178.884 178.884 178.003 0.881 RESID 134 (I): CA 64.902 64.902 65.031 -0.129 RESID 134 (I): CB 38.204 38.204 37.675 0.529 RESID 134 (I): H 7.747 7.747 8.434 -0.687 RESID 135 (L): N 119.242 119.242 119.114 0.128 RESID 135 (L): HA 4.007 4.007 3.941 0.066 RESID 135 (L): C 179.471 179.471 178.806 0.665 RESID 135 (L): CA 57.661 57.661 57.331 0.330 RESID 135 (L): CB 42.304 42.304 41.515 0.789 RESID 135 (L): H 7.735 7.735 7.939 -0.204 RESID 136 (K): N 117.964 117.964 118.917 -0.953 RESID 136 (K): HA 4.161 4.161 4.088 0.073 RESID 136 (K): C 178.246 178.246 177.745 0.501 RESID 136 (K): CA 58.119 58.119 58.815 -0.696 RESID 136 (K): CB 32.440 32.440 32.216 0.224 RESID 136 (K): H 7.810 7.810 7.617 0.193 RESID 137 (E): N 117.818 117.818 118.660 -0.842 RESID 137 (E): HA 4.245 4.245 4.157 0.088 RESID 137 (E): C 177.095 177.095 178.048 -0.953 RESID 137 (E): CA 57.482 57.482 58.427 -0.945 RESID 137 (E): CB 29.640 29.640 29.757 -0.117 RESID 137 (E): H 7.793 7.793 7.696 0.097 RESID 138 (Q): N 118.229 118.229 117.266 0.963 RESID 138 (Q): HA 4.403 4.403 4.307 0.096 RESID 138 (Q): C 175.413 175.413 175.713 -0.300 RESID 138 (Q): CA 55.986 55.986 56.608 -0.622 RESID 138 (Q): CB 29.498 29.498 29.515 -0.017 RESID 138 (Q): H 7.737 7.737 8.090 -0.353 N HA C CA CB H RESID 11 (K): -1.500 0.071 0.441 0.379 0.731 -0.874 RESID 12 (K): 0.521 0.085 0.760 -0.297 0.164 0.221 RESID 13 (Q): 0.513 0.040 0.717 -0.060 -0.375 0.635 RESID 14 (A): -0.200 -0.060 -0.721 0.689 0.714 -0.218 RESID 15 (L): -1.787 0.113 0.799 0.201 0.374 -0.162 RESID 16 (K): 0.240 0.182 0.610 -0.084 -0.182 -0.020 RESID 17 (E): -0.330 0.010 0.202 0.513 -0.456 -0.437 RESID 18 (K): -0.311 -0.090 -0.685 0.221 -1.446 0.351 RESID 19 (E): 0.001 0.059 0.457 0.167 -0.352 -0.087 RESID 20 (L): -0.006 0.025 2.201 0.254 -0.453 -0.553 RESID 21 (G): 2.452 ----- -0.980 1.496 ----- 0.287 RESID 22 (N): 1.436 0.217 1.072 -0.273 -1.317 0.989 RESID 23 (D): 1.282 0.067 0.166 0.518 0.200 -0.063 RESID 24 (A): -0.309 0.259 0.397 0.484 -0.980 -0.043 RESID 25 (Y): 1.838 0.025 1.576 -0.366 0.526 0.600 RESID 26 (K): 2.489 -0.120 0.433 0.792 -0.058 0.342 RESID 27 (K): -1.341 0.018 -0.246 0.084 -0.044 -0.175 RESID 28 (K): -1.512 -0.263 -0.461 -0.629 -2.350 0.480 RESID 29 (D): -0.934 0.074 0.958 -1.823 -1.065 -0.170 RESID 30 (F): 0.309 0.114 0.018 -2.436 -1.195 -0.253 RESID 31 (D): 0.865 0.066 0.665 -1.107 -0.324 -0.154 RESID 32 (T): 2.707 -0.235 -0.350 -0.246 -1.387 -0.599 RESID 33 (A): -2.933 -0.274 -1.482 0.848 -0.234 -0.634 RESID 34 (L): -3.880 -0.240 -0.828 0.627 0.799 -0.572 RESID 35 (K): -2.063 0.129 0.964 0.450 -0.022 -0.691 RESID 36 (H): -0.832 -0.019 0.026 0.347 -1.910 -0.333 RESID 37 (Y): -2.293 0.353 0.047 -2.742 -0.323 -0.130 RESID 38 (D): 1.519 0.040 0.114 0.308 -0.034 0.272 RESID 39 (K): 0.130 0.115 -0.013 -0.665 -0.825 -0.234 RESID 40 (A): 0.362 -0.133 -1.249 0.566 -1.427 -0.186 RESID 41 (K): -2.953 -0.208 -0.066 -0.335 -0.417 0.011 RESID 42 (E): -1.118 -0.222 0.110 0.008 0.148 -0.026 RESID 43 (L): -0.620 0.095 -0.100 -0.714 0.956 -0.155 RESID 44 (D): 0.231 0.072 -0.938 -0.316 -0.903 -0.038 RESID 45 (P): ----- 0.342 0.784 0.133 0.200 ----- RESID 46 (T): -2.394 0.116 -2.232 -1.270 0.370 -0.265 RESID 47 (N): -2.940 -0.016 0.423 -0.127 1.165 -0.668 RESID 48 (M): 2.242 -0.244 -0.231 -0.842 0.791 2.127 RESID 49 (T): -1.578 0.075 -0.338 -0.903 -0.177 0.541 RESID 50 (Y): 0.098 0.143 -0.747 -1.486 -1.327 -1.092 RESID 51 (I): -2.893 -0.089 0.683 -0.246 0.414 -0.313 RESID 52 (T): 0.397 -0.126 1.222 0.309 -0.803 -0.182 RESID 53 (N): 2.506 -0.077 0.522 0.479 -2.376 0.702 RESID 54 (Q): -2.538 0.169 0.091 0.870 0.898 -1.015 RESID 55 (A): -0.406 0.009 0.104 0.893 1.206 0.110 RESID 56 (A): 0.380 -0.141 0.055 0.823 -0.300 0.507 RESID 57 (V): -1.289 -0.578 -0.171 0.393 -1.324 -0.224 RESID 58 (Y): -3.097 -0.123 -0.727 2.743 -0.639 -0.182 RESID 59 (F): 1.339 0.123 1.791 0.112 -0.537 0.053 RESID 60 (E): 3.955 0.132 0.952 1.064 0.264 0.528 RESID 61 (K): -1.159 0.120 -1.151 -0.422 0.008 -0.498 RESID 62 (G): 1.166 ----- -1.269 -0.042 ----- 0.018 RESID 63 (D): -2.371 -0.135 0.014 -2.031 0.057 -0.273 RESID 64 (Y): 1.483 -0.106 0.694 -1.100 -0.844 -0.303 RESID 65 (N): 2.320 0.033 0.239 1.072 0.230 0.153 RESID 66 (K): -0.127 -0.045 0.113 -0.411 0.196 0.309 RESID 67 (C): -2.767 -0.113 -0.312 0.070 -1.083 -0.198 RESID 68 (R): -1.931 0.341 -0.483 0.272 0.449 0.464 RESID 69 (E): -0.310 0.086 0.894 -0.347 0.360 -0.005 RESID 70 (L): 0.531 0.105 0.084 -0.132 0.084 -0.267 RESID 71 (C): -0.937 0.031 -0.094 0.654 1.282 0.433 RESID 72 (E): -1.018 0.144 1.184 0.882 0.292 0.132 RESID 73 (K): 0.547 0.175 -0.489 -0.759 -0.657 0.251 RESID 74 (A): -1.195 -0.071 -0.363 -0.042 0.167 0.415 RESID 75 (I): -0.957 -0.324 -1.351 1.117 0.752 -0.405 RESID 76 (E): -0.618 0.013 0.528 0.721 0.491 -0.634 RESID 77 (V): 1.014 0.015 1.330 0.360 0.736 -0.045 RESID 78 (G): 2.361 ----- 1.057 1.084 ----- 0.604 RESID 79 (R): 0.828 0.038 2.764 0.772 -0.635 0.421 RESID 80 (E): 0.939 -0.139 -0.326 0.674 -0.008 0.426 RESID 81 (N): -2.634 0.047 -0.560 1.269 1.305 -0.303 RESID 82 (R): 3.743 0.056 0.508 0.314 0.010 0.230 RESID 83 (E): -1.000 -0.163 -0.826 0.968 -0.246 0.450 RESID 84 (D): 1.066 0.100 0.767 0.267 2.015 0.201 RESID 85 (Y): 2.081 0.026 0.304 1.089 -0.242 -0.102 RESID 86 (R): 1.498 -0.574 1.605 0.049 -0.066 0.890 RESID 87 (Q): -2.480 0.087 1.138 -0.900 0.531 -0.171 RESID 88 (I): 1.347 -0.168 0.105 -0.478 -0.785 -0.677 RESID 89 (A): -1.793 -0.033 1.887 0.815 1.936 -0.040 RESID 90 (K): 1.305 0.063 0.086 1.292 1.075 -0.261 RESID 91 (A): 0.921 0.106 0.127 0.581 -0.232 -0.642 RESID 92 (Y): -3.508 0.394 0.483 0.289 0.760 -0.541 RESID 93 (A): -0.335 -0.088 -1.036 0.522 -0.320 -0.738 RESID 94 (R): 0.051 -0.032 0.681 0.083 -2.342 0.035 RESID 95 (I): 0.273 -0.266 2.349 1.556 0.160 -0.783 RESID 96 (G): 2.025 ----- -1.184 1.654 ----- -0.204 RESID 97 (N): -0.089 -0.029 -0.204 -0.178 -0.909 0.914 RESID 98 (S): 1.882 -0.461 -2.672 0.239 -0.437 0.233 RESID 99 (Y): -0.809 -0.027 0.429 1.540 -0.620 -0.422 RESID 100 (F): 4.093 -0.402 3.074 0.798 0.688 0.423 RESID 101 (K): 1.292 0.078 0.169 0.441 -0.321 0.564 RESID 102 (E): -2.604 0.247 -1.609 -0.057 1.562 -0.572 RESID 103 (E): -1.036 -0.438 -0.007 -0.152 -1.448 -0.106 RESID 104 (K): 1.472 0.013 1.461 -0.796 -0.322 -0.222 RESID 105 (Y): -2.256 -0.233 -0.545 0.695 0.424 -0.677 RESID 106 (K): 0.106 0.044 0.431 0.728 0.159 0.217 RESID 107 (D): 0.236 -0.113 -0.437 -0.161 -0.082 -0.076 RESID 108 (A): -3.225 0.025 -1.260 0.673 -0.974 0.070 RESID 109 (I): -0.774 -0.020 -0.106 -0.098 1.512 -0.140 RESID 110 (H): -1.999 0.152 1.423 -0.332 0.245 0.061 RESID 111 (F): -1.272 -0.306 0.825 2.440 0.002 -0.274 RESID 112 (Y): 1.419 0.420 0.711 -1.958 -1.217 1.018 RESID 113 (N): 1.964 0.178 1.532 0.592 -0.699 0.308 RESID 114 (K): 2.171 -0.004 0.694 0.860 -0.845 -0.302 RESID 115 (S): -4.023 -0.124 0.394 1.000 0.605 0.202 RESID 116 (L): -3.113 0.095 -0.468 -0.031 1.329 0.397 RESID 117 (A): -1.141 -0.023 -0.026 -0.322 -0.376 0.215 RESID 118 (E): -0.650 0.025 -0.186 0.050 -0.997 -0.366 RESID 119 (H): -2.266 -0.067 -0.684 1.518 1.961 -0.257 RESID 120 (R): 2.808 -0.092 0.158 0.391 -0.741 -0.046 RESID 121 (T): -3.756 0.078 0.395 -1.221 0.117 -1.089 RESID 122 (P): ----- -0.125 ----- 0.050 -0.150 ----- RESID 123 (D): -2.350 -0.080 -0.072 -0.780 -0.159 -0.184 RESID 124 (V): -0.284 -0.094 -0.927 0.543 -0.504 -0.202 RESID 125 (L): 0.277 0.050 0.375 0.680 0.120 -0.500 RESID 126 (K): -0.797 0.192 0.613 -0.000 0.214 -0.329 RESID 127 (K): 0.699 0.011 -0.718 -0.313 0.181 -0.183 RESID 128 (C): 1.148 -0.160 -0.331 -0.031 -0.156 -0.099 RESID 129 (Q): -0.757 0.142 0.843 0.447 -0.152 0.039 RESID 130 (Q): -0.235 -0.023 0.708 0.400 0.038 0.540 RESID 131 (A): -0.380 -0.026 -1.130 -0.090 -0.328 -0.177 RESID 132 (E): -0.930 -0.191 -0.097 0.632 1.178 0.468 RESID 133 (K): 0.355 -0.127 -0.088 0.818 0.168 0.368 RESID 134 (I): -1.694 -0.272 0.881 -0.129 0.529 -0.687 RESID 135 (L): 0.128 0.066 0.665 0.330 0.789 -0.204 RESID 136 (K): -0.953 0.073 0.501 -0.696 0.224 0.193 RESID 137 (E): -0.842 0.088 -0.953 -0.945 -0.117 0.097 RESID 138 (Q): 0.963 0.096 -0.300 -0.622 -0.017 -0.353 DATA CS_STAT_INFO N RMS: 1.785 ppm Count: 127 Average Difference: 0.271 +/- 1.772 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 133 Average Difference: 0.011 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 128 Average Difference: -0.153 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 129 Average Difference: -0.153 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 125 Average Difference: 0.088 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 127 Average Difference: 0.040 +/- 0.471 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 119.837 -2.134 RESID 10 (N): HA 4.524 4.524 4.745 -0.221 RESID 10 (N): C 177.151 177.151 177.404 -0.253 RESID 10 (N): CA 56.552 56.552 54.519 2.033 RESID 10 (N): CB 36.901 36.901 38.627 -1.726 RESID 10 (N): H 8.639 8.639 8.807 -0.168 RESID 11 (K): N 119.205 119.205 121.556 -2.351 RESID 11 (K): HA 4.059 4.059 4.039 0.020 RESID 11 (K): C 178.916 178.916 178.189 0.727 RESID 11 (K): CA 60.061 60.061 60.087 -0.026 RESID 11 (K): CB 32.691 32.691 31.909 0.782 RESID 11 (K): H 7.559 7.559 8.516 -0.957 RESID 12 (K): N 119.881 119.881 117.600 2.281 RESID 12 (K): HA 4.055 4.055 4.097 -0.042 RESID 12 (K): C 179.607 179.607 179.079 0.528 RESID 12 (K): CA 59.430 59.430 59.270 0.160 RESID 12 (K): CB 32.412 32.412 31.701 0.711 RESID 12 (K): H 7.907 7.907 8.349 -0.442 RESID 13 (Q): N 119.409 119.409 119.276 0.133 RESID 13 (Q): HA 4.104 4.104 4.029 0.075 RESID 13 (Q): C 178.532 178.532 177.804 0.728 RESID 13 (Q): CA 58.458 58.458 58.784 -0.326 RESID 13 (Q): CB 28.259 28.259 28.557 -0.298 RESID 13 (Q): H 8.338 8.338 8.043 0.295 RESID 14 (A): N 123.211 123.211 123.384 -0.173 RESID 14 (A): HA 3.772 3.772 3.846 -0.074 RESID 14 (A): C 178.458 178.458 179.235 -0.777 RESID 14 (A): CA 55.800 55.800 55.178 0.622 RESID 14 (A): CB 18.915 18.915 18.258 0.657 RESID 14 (A): H 8.327 8.327 8.534 -0.207 RESID 15 (L): N 117.307 117.307 119.396 -2.089 RESID 15 (L): HA 4.165 4.165 4.042 0.123 RESID 15 (L): C 179.730 179.730 178.870 0.860 RESID 15 (L): CA 57.941 57.941 57.868 0.073 RESID 15 (L): CB 42.085 42.085 41.623 0.462 RESID 15 (L): H 7.655 7.655 7.801 -0.146 RESID 16 (K): N 119.952 119.952 120.371 -0.419 RESID 16 (K): HA 4.111 4.111 4.175 -0.064 RESID 16 (K): C 179.415 179.415 179.033 0.382 RESID 16 (K): CA 58.944 58.944 59.199 -0.255 RESID 16 (K): CB 31.595 31.595 31.905 -0.311 RESID 16 (K): H 7.367 7.367 7.566 -0.199 RESID 17 (E): N 119.005 119.005 119.241 -0.236 RESID 17 (E): HA 3.975 3.975 4.031 -0.056 RESID 17 (E): C 179.079 179.079 178.961 0.118 RESID 17 (E): CA 59.337 59.337 58.923 0.414 RESID 17 (E): CB 28.601 28.601 28.982 -0.381 RESID 17 (E): H 7.980 7.980 8.364 -0.384 RESID 18 (K): N 120.489 120.489 120.933 -0.444 RESID 18 (K): HA 3.783 3.783 4.047 -0.264 RESID 18 (K): C 178.069 178.069 178.874 -0.805 RESID 18 (K): CA 60.251 60.251 60.025 0.226 RESID 18 (K): CB 31.055 31.055 32.532 -1.477 RESID 18 (K): H 8.613 8.613 8.295 0.318 RESID 19 (E): N 119.479 119.479 120.044 -0.565 RESID 19 (E): HA 4.087 4.087 4.036 0.051 RESID 19 (E): C 179.398 179.398 178.910 0.488 RESID 19 (E): CA 59.448 59.448 59.569 -0.121 RESID 19 (E): CB 29.267 29.267 29.599 -0.332 RESID 19 (E): H 7.922 7.922 8.309 -0.387 RESID 20 (L): N 120.554 120.554 120.273 0.281 RESID 20 (L): HA 3.904 3.904 3.845 0.059 RESID 20 (L): C 181.275 181.275 179.186 2.089 RESID 20 (L): CA 57.742 57.742 57.650 0.092 RESID 20 (L): CB 40.112 40.112 40.464 -0.352 RESID 20 (L): H 7.863 7.863 8.460 -0.597 RESID 21 (G): N 109.231 109.231 106.925 2.306 RESID 21 (G): C 174.385 174.385 175.437 -1.052 RESID 21 (G): CA 48.076 48.076 46.739 1.337 RESID 21 (G): H 8.665 8.665 8.557 0.108 RESID 22 (N): N 122.002 122.002 121.259 0.743 RESID 22 (N): HA 4.626 4.626 4.625 0.001 RESID 22 (N): C 177.991 177.991 177.255 0.736 RESID 22 (N): CA 55.520 55.520 56.245 -0.725 RESID 22 (N): CB 37.460 37.460 38.880 -1.420 RESID 22 (N): H 9.024 9.024 8.262 0.762 RESID 23 (D): N 121.793 121.793 120.811 0.982 RESID 23 (D): HA 4.415 4.415 4.376 0.039 RESID 23 (D): C 178.140 178.140 177.946 0.194 RESID 23 (D): CA 57.755 57.755 57.582 0.173 RESID 23 (D): CB 40.997 40.997 40.907 0.090 RESID 23 (D): H 8.195 8.195 8.446 -0.251 RESID 24 (A): N 121.170 121.170 121.880 -0.710 RESID 24 (A): HA 4.195 4.195 4.044 0.151 RESID 24 (A): C 179.327 179.327 179.477 -0.150 RESID 24 (A): CA 55.091 55.091 54.840 0.251 RESID 24 (A): CB 17.389 17.389 18.218 -0.829 RESID 24 (A): H 7.467 7.467 7.560 -0.093 RESID 25 (Y): N 121.325 121.325 120.708 0.617 RESID 25 (Y): HA 3.831 3.831 4.217 -0.386 RESID 25 (Y): C 179.867 179.867 178.462 1.405 RESID 25 (Y): CA 61.572 61.572 61.645 -0.073 RESID 25 (Y): CB 39.214 39.214 38.500 0.714 RESID 25 (Y): H 9.096 9.096 8.737 0.359 RESID 26 (K): N 120.929 120.929 119.762 1.167 RESID 26 (K): HA 3.994 3.994 4.062 -0.068 RESID 26 (K): C 177.839 177.839 177.039 0.800 RESID 26 (K): CA 59.247 59.247 58.750 0.497 RESID 26 (K): CB 32.440 32.440 32.463 -0.023 RESID 26 (K): H 8.366 8.366 8.201 0.165 RESID 27 (K): N 117.106 117.106 116.486 0.620 RESID 27 (K): HA 4.232 4.232 4.310 -0.078 RESID 27 (K): C 175.324 175.324 174.839 0.485 RESID 27 (K): CA 56.265 56.265 54.830 1.435 RESID 27 (K): CB 32.526 32.526 31.822 0.704 RESID 27 (K): H 7.177 7.177 7.206 -0.029 RESID 28 (K): N 113.543 113.543 114.935 -1.392 RESID 28 (K): HA 2.681 2.681 3.439 -0.758 RESID 28 (K): C 174.474 174.474 175.218 -0.744 RESID 28 (K): CA 56.903 56.903 56.963 -0.060 RESID 28 (K): CB 28.111 28.111 29.220 -1.109 RESID 28 (K): H 7.723 7.723 7.615 0.108 RESID 29 (D): N 119.251 119.251 119.929 -0.678 RESID 29 (D): HA 4.797 4.797 4.481 0.316 RESID 29 (D): C 177.042 177.042 176.450 0.592 RESID 29 (D): CA 51.142 51.142 53.207 -2.065 RESID 29 (D): CB 38.331 38.331 39.819 -1.488 RESID 29 (D): H 7.992 7.992 8.169 -0.177 RESID 30 (F): N 120.112 120.112 121.046 -0.934 RESID 30 (F): HA 4.255 4.255 4.216 0.039 RESID 30 (F): C 177.308 177.308 177.504 -0.196 RESID 30 (F): CA 60.132 60.132 62.027 -1.895 RESID 30 (F): CB 37.682 37.682 38.594 -0.912 RESID 30 (F): H 7.265 7.265 7.345 -0.080 RESID 31 (D): N 119.332 119.332 118.802 0.530 RESID 31 (D): HA 4.466 4.466 4.386 0.080 RESID 31 (D): C 179.221 179.221 178.389 0.832 RESID 31 (D): CA 57.756 57.756 58.024 -0.268 RESID 31 (D): CB 39.998 39.998 40.319 -0.321 RESID 31 (D): H 8.665 8.665 8.740 -0.075 RESID 32 (T): N 118.678 118.678 116.764 1.914 RESID 32 (T): HA 3.793 3.793 4.016 -0.223 RESID 32 (T): C 175.714 175.714 175.931 -0.217 RESID 32 (T): CA 65.831 65.831 66.504 -0.673 RESID 32 (T): CB 67.220 67.220 68.569 -1.349 RESID 32 (T): H 7.344 7.344 7.970 -0.626 RESID 33 (A): N 123.065 123.065 126.045 -2.980 RESID 33 (A): HA 3.894 3.894 4.112 -0.218 RESID 33 (A): C 178.029 178.029 179.196 -1.167 RESID 33 (A): CA 56.260 56.260 55.028 1.232 RESID 33 (A): CB 18.047 18.047 18.449 -0.402 RESID 33 (A): H 8.030 8.030 8.577 -0.547 RESID 34 (L): N 114.841 114.841 118.237 -3.396 RESID 34 (L): HA 3.999 3.999 4.287 -0.288 RESID 34 (L): C 178.161 178.161 179.160 -0.999 RESID 34 (L): CA 58.525 58.525 57.589 0.937 RESID 34 (L): CB 42.114 42.114 41.155 0.959 RESID 34 (L): H 8.137 8.137 8.767 -0.630 RESID 35 (K): N 118.138 118.138 120.278 -2.140 RESID 35 (K): HA 4.054 4.054 3.958 0.096 RESID 35 (K): C 180.071 180.071 179.011 1.060 RESID 35 (K): CA 59.562 59.562 58.854 0.708 RESID 35 (K): CB 31.857 31.857 31.863 -0.006 RESID 35 (K): H 7.282 7.282 7.939 -0.657 RESID 36 (H): N 118.114 118.114 119.034 -0.920 RESID 36 (H): HA 4.476 4.476 4.506 -0.030 RESID 36 (H): C 177.998 177.998 177.948 0.050 RESID 36 (H): CA 59.763 59.763 59.325 0.438 RESID 36 (H): CB 28.203 28.203 30.053 -1.850 RESID 36 (H): H 7.441 7.441 7.613 -0.172 RESID 37 (Y): N 118.564 118.564 120.309 -1.745 RESID 37 (Y): HA 4.526 4.526 4.191 0.335 RESID 37 (Y): C 178.102 178.102 178.011 0.091 RESID 37 (Y): CA 58.850 58.850 60.761 -1.911 RESID 37 (Y): CB 37.550 37.550 37.325 0.225 RESID 37 (Y): H 8.687 8.687 8.779 -0.092 RESID 38 (D): N 119.837 119.837 119.020 0.817 RESID 38 (D): HA 4.466 4.466 4.418 0.048 RESID 38 (D): C 178.674 178.674 178.564 0.110 RESID 38 (D): CA 57.648 57.648 57.510 0.138 RESID 38 (D): CB 40.916 40.916 40.845 0.071 RESID 38 (D): H 8.889 8.889 8.174 0.715 RESID 39 (K): N 120.361 120.361 120.022 0.339 RESID 39 (K): HA 4.135 4.135 4.071 0.064 RESID 39 (K): C 178.441 178.441 178.525 -0.084 RESID 39 (K): CA 58.144 58.144 58.651 -0.507 RESID 39 (K): CB 31.169 31.169 32.035 -0.866 RESID 39 (K): H 7.491 7.491 7.661 -0.170 RESID 40 (A): N 121.644 121.644 122.045 -0.401 RESID 40 (A): HA 3.651 3.651 3.736 -0.085 RESID 40 (A): C 177.643 177.643 178.808 -1.165 RESID 40 (A): CA 55.836 55.836 55.411 0.425 RESID 40 (A): CB 16.420 16.420 17.837 -1.417 RESID 40 (A): H 8.268 8.268 8.661 -0.393 RESID 41 (K): N 116.080 116.080 119.290 -3.210 RESID 41 (K): HA 4.185 4.185 4.183 0.002 RESID 41 (K): C 177.820 177.820 178.226 -0.406 RESID 41 (K): CA 58.598 58.598 59.226 -0.628 RESID 41 (K): CB 32.158 32.158 32.491 -0.333 RESID 41 (K): H 7.843 7.843 8.208 -0.365 RESID 42 (E): N 117.455 117.455 118.864 -1.409 RESID 42 (E): HA 3.964 3.964 4.153 -0.189 RESID 42 (E): C 179.200 179.200 179.252 -0.052 RESID 42 (E): CA 58.659 58.659 58.766 -0.107 RESID 42 (E): CB 30.102 30.102 29.854 0.248 RESID 42 (E): H 7.648 7.648 7.655 -0.007 RESID 43 (L): N 118.635 118.635 119.048 -0.413 RESID 43 (L): HA 4.155 4.155 4.139 0.016 RESID 43 (L): C 177.325 177.325 177.187 0.138 RESID 43 (L): CA 56.839 56.839 57.832 -0.993 RESID 43 (L): CB 43.710 43.710 42.639 1.071 RESID 43 (L): H 7.896 7.896 8.083 -0.187 RESID 44 (D): N 115.803 115.803 115.642 0.161 RESID 44 (D): HA 5.126 5.126 5.017 0.109 RESID 44 (D): C 173.760 173.760 175.080 -1.320 RESID 44 (D): CA 51.218 51.218 51.670 -0.452 RESID 44 (D): CB 41.574 41.574 42.487 -0.913 RESID 44 (D): H 8.135 8.135 8.196 -0.061 RESID 45 (P): HA 4.942 4.942 4.582 0.360 RESID 45 (P): C 177.821 177.821 177.328 0.493 RESID 45 (P): CA 64.370 64.370 64.591 -0.221 RESID 45 (P): CB 32.727 32.727 32.563 0.164 RESID 46 (T): N 107.971 107.971 105.880 2.091 RESID 46 (T): HA 4.294 4.294 4.075 0.219 RESID 46 (T): C 172.614 172.614 174.802 -2.188 RESID 46 (T): CA 61.468 61.468 63.452 -1.984 RESID 46 (T): CB 69.093 69.093 68.526 0.567 RESID 46 (T): H 7.774 7.774 7.902 -0.128 RESID 47 (N): N 119.032 119.032 121.415 -2.383 RESID 47 (N): HA 4.697 4.697 4.640 0.057 RESID 47 (N): C 176.334 176.334 175.883 0.451 RESID 47 (N): CA 51.636 51.636 51.764 -0.128 RESID 47 (N): CB 39.596 39.596 38.334 1.262 RESID 47 (N): H 6.934 6.934 7.780 -0.846 RESID 48 (M): N 126.118 126.118 125.274 0.844 RESID 48 (M): HA 3.894 3.894 4.184 -0.290 RESID 48 (M): C 176.775 176.775 177.213 -0.438 RESID 48 (M): CA 58.860 58.860 58.717 0.143 RESID 48 (M): CB 33.061 33.061 32.130 0.931 RESID 48 (M): H 9.810 9.810 8.037 1.773 RESID 49 (T): N 115.234 115.234 117.607 -2.373 RESID 49 (T): HA 4.011 4.011 3.986 0.025 RESID 49 (T): C 176.164 176.164 176.790 -0.626 RESID 49 (T): CA 64.980 64.980 66.488 -1.508 RESID 49 (T): CB 68.242 68.242 68.347 -0.106 RESID 49 (T): H 8.090 8.090 7.757 0.333 RESID 50 (Y): N 120.071 120.071 119.520 0.551 RESID 50 (Y): HA 4.486 4.486 4.328 0.158 RESID 50 (Y): C 177.042 177.042 178.036 -0.994 RESID 50 (Y): CA 58.458 58.458 59.579 -1.121 RESID 50 (Y): CB 35.984 35.984 36.935 -0.951 RESID 50 (Y): H 6.527 6.527 7.768 -1.241 RESID 51 (I): N 117.326 117.326 119.888 -2.562 RESID 51 (I): HA 4.126 4.126 3.816 0.310 RESID 51 (I): C 179.150 179.150 177.735 1.415 RESID 51 (I): CA 64.224 64.224 64.424 -0.200 RESID 51 (I): CB 38.432 38.432 37.846 0.585 RESID 51 (I): H 7.199 7.199 7.590 -0.391 RESID 52 (T): N 113.374 113.374 114.327 -0.953 RESID 52 (T): HA 3.858 3.858 3.930 -0.072 RESID 52 (T): C 177.878 177.878 176.648 1.230 RESID 52 (T): CA 65.977 65.977 66.043 -0.066 RESID 52 (T): CB 67.512 67.512 68.529 -1.017 RESID 52 (T): H 8.208 8.208 8.523 -0.315 RESID 53 (N): N 121.924 121.924 119.072 2.852 RESID 53 (N): HA 4.165 4.165 4.137 0.028 RESID 53 (N): C 177.323 177.323 177.147 0.176 RESID 53 (N): CA 56.151 56.151 55.410 0.741 RESID 53 (N): CB 35.884 35.884 37.288 -1.404 RESID 53 (N): H 8.241 8.241 8.025 0.216 RESID 54 (Q): N 117.889 117.889 120.065 -2.176 RESID 54 (Q): HA 3.934 3.934 3.799 0.135 RESID 54 (Q): C 178.282 178.282 178.060 0.222 RESID 54 (Q): CA 59.963 59.963 59.212 0.751 RESID 54 (Q): CB 29.591 29.591 28.804 0.787 RESID 54 (Q): H 7.182 7.182 7.667 -0.485 RESID 55 (A): N 120.928 120.928 121.118 -0.190 RESID 55 (A): HA 4.114 4.114 4.101 0.013 RESID 55 (A): C 179.380 179.380 179.318 0.062 RESID 55 (A): CA 55.950 55.950 54.891 1.059 RESID 55 (A): CB 19.430 19.430 18.267 1.163 RESID 55 (A): H 8.342 8.342 8.131 0.211 RESID 56 (A): N 120.262 120.262 120.466 -0.204 RESID 56 (A): HA 3.994 3.994 4.038 -0.044 RESID 56 (A): C 179.699 179.699 179.475 0.224 RESID 56 (A): CA 55.448 55.448 54.972 0.476 RESID 56 (A): CB 17.911 17.911 18.178 -0.267 RESID 56 (A): H 8.054 8.054 7.626 0.428 RESID 57 (V): N 117.872 117.872 119.130 -1.258 RESID 57 (V): HA 3.372 3.372 4.495 -1.123 RESID 57 (V): C 177.644 177.644 178.603 -0.959 RESID 57 (V): CA 67.187 67.187 65.541 1.646 RESID 57 (V): CB 30.667 30.667 31.032 -0.365 RESID 57 (V): H 7.432 7.432 7.526 -0.094 RESID 58 (Y): N 116.392 116.392 118.047 -1.655 RESID 58 (Y): HA 3.954 3.954 4.130 -0.176 RESID 58 (Y): C 177.325 177.325 177.700 -0.375 RESID 58 (Y): CA 64.370 64.370 61.925 2.446 RESID 58 (Y): CB 37.190 37.190 37.405 -0.215 RESID 58 (Y): H 7.658 7.658 7.968 -0.310 RESID 59 (F): N 120.039 120.039 118.568 1.471 RESID 59 (F): HA 3.813 3.813 4.145 -0.332 RESID 59 (F): C 178.548 178.548 176.746 1.802 RESID 59 (F): CA 62.070 62.070 61.125 0.945 RESID 59 (F): CB 38.693 38.693 39.365 -0.672 RESID 59 (F): H 8.591 8.591 7.907 0.684 RESID 60 (E): N 121.020 121.020 118.047 2.973 RESID 60 (E): HA 4.034 4.034 3.942 0.092 RESID 60 (E): C 178.836 178.836 177.706 1.130 RESID 60 (E): CA 58.890 58.890 58.559 0.331 RESID 60 (E): CB 28.860 28.860 28.771 0.089 RESID 60 (E): H 8.085 8.085 7.535 0.550 RESID 61 (K): N 115.767 115.767 117.038 -1.271 RESID 61 (K): HA 4.074 4.074 4.038 0.036 RESID 61 (K): C 176.582 176.582 177.721 -1.139 RESID 61 (K): CA 57.154 57.154 57.544 -0.390 RESID 61 (K): CB 32.774 32.774 32.844 -0.070 RESID 61 (K): H 7.675 7.675 8.143 -0.468 RESID 62 (G): N 107.292 107.292 106.647 0.645 RESID 62 (G): C 172.915 172.915 174.128 -1.213 RESID 62 (G): CA 44.512 44.512 44.535 -0.023 RESID 62 (G): H 7.488 7.488 7.758 -0.270 RESID 63 (D): N 120.929 120.929 123.220 -2.291 RESID 63 (D): HA 4.696 4.696 4.755 -0.059 RESID 63 (D): C 175.962 175.962 176.148 -0.186 RESID 63 (D): CA 50.920 50.920 52.961 -2.041 RESID 63 (D): CB 39.482 39.482 39.629 -0.147 RESID 63 (D): H 7.865 7.865 7.976 -0.111 RESID 64 (Y): N 122.072 122.072 120.568 1.504 RESID 64 (Y): HA 3.974 3.974 4.126 -0.152 RESID 64 (Y): C 177.839 177.839 177.620 0.219 RESID 64 (Y): CA 60.908 60.908 61.042 -0.134 RESID 64 (Y): CB 36.905 36.905 37.688 -0.783 RESID 64 (Y): H 7.103 7.103 7.292 -0.189 RESID 65 (N): N 118.456 118.456 116.558 1.898 RESID 65 (N): HA 4.315 4.315 4.256 0.059 RESID 65 (N): C 177.432 177.432 177.268 0.164 RESID 65 (N): CA 56.990 56.990 56.512 0.478 RESID 65 (N): CB 38.213 38.213 38.013 0.200 RESID 65 (N): H 8.742 8.742 8.568 0.174 RESID 66 (K): N 121.459 121.459 121.256 0.203 RESID 66 (K): HA 3.884 3.884 4.055 -0.171 RESID 66 (K): C 178.193 178.193 178.260 -0.067 RESID 66 (K): CA 57.756 57.756 57.932 -0.176 RESID 66 (K): CB 31.757 31.757 31.794 -0.037 RESID 66 (K): H 7.619 7.619 7.849 -0.230 RESID 67 (C): N 116.063 116.063 118.218 -2.155 RESID 67 (C): HA 4.034 4.034 4.155 -0.121 RESID 67 (C): C 176.346 176.346 176.885 -0.539 RESID 67 (C): CA 62.672 62.672 63.607 -0.935 RESID 67 (C): CB 26.239 26.239 27.102 -0.863 RESID 67 (C): H 7.860 7.860 7.816 0.044 RESID 68 (R): N 118.942 118.942 120.857 -1.915 RESID 68 (R): HA 4.183 4.183 3.734 0.449 RESID 68 (R): C 177.441 177.441 177.634 -0.193 RESID 68 (R): CA 59.337 59.337 59.658 -0.321 RESID 68 (R): CB 29.733 29.733 29.549 0.184 RESID 68 (R): H 8.257 8.257 8.255 0.002 RESID 69 (E): N 119.700 119.700 119.486 0.214 RESID 69 (E): HA 3.994 3.994 3.949 0.045 RESID 69 (E): C 180.035 180.035 179.098 0.937 RESID 69 (E): CA 59.261 59.261 59.112 0.149 RESID 69 (E): CB 29.764 29.764 29.026 0.738 RESID 69 (E): H 7.974 7.974 7.640 0.334 RESID 70 (L): N 119.268 119.268 118.649 0.619 RESID 70 (L): HA 4.104 4.104 4.037 0.067 RESID 70 (L): C 179.038 179.038 178.944 0.094 RESID 70 (L): CA 57.555 57.555 57.475 0.080 RESID 70 (L): CB 42.105 42.105 41.891 0.214 RESID 70 (L): H 8.078 8.078 8.415 -0.337 RESID 71 (C): N 118.150 118.150 119.023 -0.873 RESID 71 (C): HA 3.904 3.904 3.905 -0.001 RESID 71 (C): C 176.670 176.670 176.581 0.089 RESID 71 (C): CA 65.758 65.758 64.970 0.788 RESID 71 (C): CB 28.359 28.359 27.238 1.121 RESID 71 (C): H 8.525 8.525 7.858 0.667 RESID 72 (E): N 118.476 118.476 119.155 -0.679 RESID 72 (E): HA 3.934 3.934 3.811 0.123 RESID 72 (E): C 179.660 179.660 178.342 1.318 RESID 72 (E): CA 60.351 60.351 58.884 1.467 RESID 72 (E): CB 29.563 29.563 28.459 1.104 RESID 72 (E): H 8.300 8.300 7.970 0.330 RESID 73 (K): N 120.889 120.889 121.336 -0.447 RESID 73 (K): HA 4.205 4.205 3.995 0.210 RESID 73 (K): C 178.193 178.193 178.532 -0.339 RESID 73 (K): CA 58.232 58.232 58.755 -0.523 RESID 73 (K): CB 31.369 31.369 32.050 -0.681 RESID 73 (K): H 7.705 7.705 7.570 0.135 RESID 74 (A): N 121.229 121.229 122.263 -1.034 RESID 74 (A): HA 3.914 3.914 4.014 -0.100 RESID 74 (A): C 179.242 179.242 179.639 -0.397 RESID 74 (A): CA 55.135 55.135 55.095 0.040 RESID 74 (A): CB 18.527 18.527 18.379 0.148 RESID 74 (A): H 8.790 8.790 8.350 0.440 RESID 75 (I): N 118.494 118.494 119.556 -1.062 RESID 75 (I): HA 3.312 3.312 3.592 -0.280 RESID 75 (I): C 176.836 176.836 177.990 -1.154 RESID 75 (I): CA 66.184 66.184 65.373 0.811 RESID 75 (I): CB 38.392 38.392 37.589 0.803 RESID 75 (I): H 8.043 8.043 8.339 -0.296 RESID 76 (E): N 119.775 119.775 121.097 -1.322 RESID 76 (E): HA 4.044 4.044 3.925 0.118 RESID 76 (E): C 179.716 179.716 179.146 0.570 RESID 76 (E): CA 59.986 59.986 59.795 0.191 RESID 76 (E): CB 29.664 29.664 29.677 -0.013 RESID 76 (E): H 7.515 7.515 8.018 -0.503 RESID 77 (V): N 120.392 120.392 119.257 1.135 RESID 77 (V): HA 3.743 3.743 3.686 0.057 RESID 77 (V): C 179.291 179.291 178.175 1.116 RESID 77 (V): CA 66.413 66.413 65.931 0.482 RESID 77 (V): CB 32.432 32.432 31.727 0.705 RESID 77 (V): H 8.211 8.211 8.415 -0.204 RESID 78 (G): N 109.996 109.996 107.406 2.590 RESID 78 (G): C 176.722 176.722 175.929 0.793 RESID 78 (G): CA 48.073 48.073 46.998 1.075 RESID 78 (G): H 9.230 9.230 8.676 0.554 RESID 79 (R): N 121.556 121.556 121.271 0.285 RESID 79 (R): HA 4.185 4.185 4.163 0.022 RESID 79 (R): C 180.549 180.549 177.987 2.562 RESID 79 (R): CA 59.337 59.337 58.386 0.951 RESID 79 (R): CB 29.764 29.764 30.177 -0.413 RESID 79 (R): H 8.932 8.932 8.633 0.299 RESID 80 (E): N 119.918 119.918 117.908 2.010 RESID 80 (E): HA 4.155 4.155 4.173 -0.018 RESID 80 (E): C 177.361 177.361 177.450 -0.089 RESID 80 (E): CA 59.103 59.103 58.390 0.713 RESID 80 (E): CB 29.867 29.867 29.896 -0.029 RESID 80 (E): H 7.995 7.995 7.666 0.329 RESID 81 (N): N 114.100 114.100 115.825 -1.725 RESID 81 (N): HA 4.827 4.827 4.621 0.206 RESID 81 (N): C 173.323 173.323 175.265 -1.942 RESID 81 (N): CA 53.843 53.843 53.332 0.511 RESID 81 (N): CB 39.797 39.797 39.296 0.501 RESID 81 (N): H 7.745 7.745 8.096 -0.351 RESID 82 (R): N 116.935 116.935 116.286 0.649 RESID 82 (R): HA 4.040 4.040 4.013 0.027 RESID 82 (R): C 175.855 175.855 175.308 0.547 RESID 82 (R): CA 57.010 57.010 56.573 0.437 RESID 82 (R): CB 26.741 26.741 26.817 -0.076 RESID 82 (R): H 7.844 7.844 7.906 -0.062 RESID 83 (E): N 118.693 118.693 118.896 -0.203 RESID 83 (E): HA 4.152 4.152 4.315 -0.163 RESID 83 (E): C 175.359 175.359 176.197 -0.838 RESID 83 (E): CA 56.058 56.058 55.548 0.510 RESID 83 (E): CB 30.757 30.757 30.538 0.219 RESID 83 (E): H 8.500 8.500 8.181 0.319 RESID 84 (D): N 122.634 122.634 120.083 2.551 RESID 84 (D): HA 4.413 4.413 4.403 0.010 RESID 84 (D): C 178.282 178.282 177.505 0.777 RESID 84 (D): CA 55.170 55.170 55.004 0.166 RESID 84 (D): CB 42.922 42.922 41.270 1.652 RESID 84 (D): H 8.688 8.688 8.521 0.167 RESID 85 (Y): N 126.492 126.492 126.735 -0.243 RESID 85 (Y): HA 4.319 4.319 4.299 0.020 RESID 85 (Y): C 177.239 177.239 176.723 0.516 RESID 85 (Y): CA 60.059 60.059 59.420 0.639 RESID 85 (Y): CB 37.482 37.482 37.718 -0.236 RESID 85 (Y): H 8.028 8.028 8.260 -0.232 RESID 86 (R): N 121.266 121.266 120.288 0.978 RESID 86 (R): HA 3.659 3.659 4.149 -0.490 RESID 86 (R): C 180.383 180.383 178.941 1.442 RESID 86 (R): CA 59.255 59.255 59.458 -0.202 RESID 86 (R): CB 29.453 29.453 29.263 0.190 RESID 86 (R): H 8.143 8.143 7.862 0.281 RESID 87 (Q): N 117.112 117.112 119.827 -2.715 RESID 87 (Q): HA 4.200 4.200 4.123 0.077 RESID 87 (Q): C 179.575 179.575 178.411 1.164 RESID 87 (Q): CA 57.661 57.661 58.342 -0.680 RESID 87 (Q): CB 28.787 28.787 27.818 0.969 RESID 87 (Q): H 7.778 7.778 8.872 -1.094 RESID 88 (I): N 121.842 121.842 120.536 1.306 RESID 88 (I): HA 3.446 3.446 3.624 -0.178 RESID 88 (I): C 178.069 178.069 177.854 0.215 RESID 88 (I): CA 64.830 64.830 65.259 -0.429 RESID 88 (I): CB 36.994 36.994 37.824 -0.830 RESID 88 (I): H 7.240 7.240 7.956 -0.716 RESID 89 (A): N 120.560 120.560 122.856 -2.296 RESID 89 (A): HA 4.355 4.355 4.393 -0.038 RESID 89 (A): C 182.001 182.001 180.157 1.844 RESID 89 (A): CA 56.408 56.408 55.660 0.748 RESID 89 (A): CB 20.312 20.312 18.365 1.947 RESID 89 (A): H 8.583 8.583 8.642 -0.059 RESID 90 (K): N 120.302 120.302 118.496 1.806 RESID 90 (K): HA 4.165 4.165 4.111 0.054 RESID 90 (K): C 178.884 178.884 178.733 0.151 RESID 90 (K): CA 59.523 59.523 58.201 1.322 RESID 90 (K): CB 32.805 32.805 31.690 1.115 RESID 90 (K): H 7.604 7.604 8.034 -0.430 RESID 91 (A): N 124.336 124.336 123.326 1.010 RESID 91 (A): HA 4.183 4.183 4.102 0.081 RESID 91 (A): C 179.770 179.770 179.581 0.189 RESID 91 (A): CA 55.520 55.520 54.846 0.674 RESID 91 (A): CB 17.816 17.816 18.061 -0.245 RESID 91 (A): H 7.595 7.595 7.992 -0.397 RESID 92 (Y): N 115.829 115.829 119.484 -3.655 RESID 92 (Y): HA 4.571 4.571 4.145 0.426 RESID 92 (Y): C 178.689 178.689 178.196 0.493 RESID 92 (Y): CA 61.813 61.813 61.730 0.083 RESID 92 (Y): CB 38.578 38.578 37.841 0.737 RESID 92 (Y): H 7.915 7.915 8.479 -0.564 RESID 93 (A): N 120.944 120.944 120.784 0.160 RESID 93 (A): HA 4.185 4.185 4.274 -0.089 RESID 93 (A): C 178.416 178.416 179.372 -0.956 RESID 93 (A): CA 55.950 55.950 55.392 0.558 RESID 93 (A): CB 18.002 18.002 18.314 -0.312 RESID 93 (A): H 8.221 8.221 8.937 -0.716 RESID 94 (R): N 119.009 119.009 118.862 0.147 RESID 94 (R): HA 4.047 4.047 4.097 -0.050 RESID 94 (R): C 179.238 179.238 178.446 0.792 RESID 94 (R): CA 59.223 59.223 58.983 0.240 RESID 94 (R): CB 27.950 27.950 30.270 -2.320 RESID 94 (R): H 7.999 7.999 7.674 0.325 RESID 95 (I): N 120.696 120.696 120.333 0.363 RESID 95 (I): HA 3.370 3.370 3.564 -0.194 RESID 95 (I): C 180.301 180.301 177.815 2.486 RESID 95 (I): CA 66.708 66.708 65.296 1.412 RESID 95 (I): CB 37.811 37.811 37.540 0.271 RESID 95 (I): H 7.833 7.833 8.531 -0.698 RESID 96 (G): N 108.871 108.871 106.791 2.080 RESID 96 (G): C 174.651 174.651 175.874 -1.223 RESID 96 (G): CA 48.910 48.910 47.232 1.678 RESID 96 (G): H 8.647 8.647 8.882 -0.235 RESID 97 (N): N 120.231 120.231 120.641 -0.410 RESID 97 (N): HA 4.859 4.859 4.983 -0.124 RESID 97 (N): C 178.056 178.056 178.308 -0.252 RESID 97 (N): CA 55.334 55.334 55.449 -0.115 RESID 97 (N): CB 37.739 37.739 38.652 -0.913 RESID 97 (N): H 9.392 9.392 8.536 0.856 RESID 98 (S): N 119.411 119.411 117.308 2.103 RESID 98 (S): HA 3.983 3.983 4.383 -0.400 RESID 98 (S): C 174.046 174.046 176.433 -2.387 RESID 98 (S): CA 62.700 62.700 62.637 0.063 RESID 98 (S): CB 62.675 62.675 63.017 -0.342 RESID 98 (S): H 8.485 8.485 8.433 0.052 RESID 99 (Y): N 121.027 121.027 122.377 -1.350 RESID 99 (Y): HA 4.385 4.385 4.442 -0.057 RESID 99 (Y): C 178.606 178.606 178.193 0.413 RESID 99 (Y): CA 62.037 62.037 60.723 1.314 RESID 99 (Y): CB 37.277 37.277 37.909 -0.632 RESID 99 (Y): H 7.370 7.370 7.955 -0.585 RESID 100 (F): N 123.698 123.698 119.895 3.803 RESID 100 (F): HA 3.635 3.635 3.876 -0.241 RESID 100 (F): C 179.898 179.898 176.879 3.019 RESID 100 (F): CA 62.062 62.062 61.918 0.144 RESID 100 (F): CB 40.139 40.139 39.444 0.695 RESID 100 (F): H 9.013 9.013 8.866 0.147 RESID 101 (K): N 118.902 118.902 117.889 1.013 RESID 101 (K): HA 4.105 4.105 3.928 0.177 RESID 101 (K): C 177.609 177.609 177.998 -0.389 RESID 101 (K): CA 57.734 57.734 57.703 0.031 RESID 101 (K): CB 31.574 31.574 31.473 0.101 RESID 101 (K): H 8.164 8.164 7.856 0.308 RESID 102 (E): N 115.711 115.711 117.829 -2.118 RESID 102 (E): HA 4.272 4.272 4.096 0.176 RESID 102 (E): C 174.433 174.433 176.236 -1.803 RESID 102 (E): CA 56.337 56.337 56.723 -0.386 RESID 102 (E): CB 31.222 31.222 29.854 1.368 RESID 102 (E): H 6.833 6.833 7.550 -0.717 RESID 103 (E): N 112.620 112.620 114.082 -1.462 RESID 103 (E): HA 2.649 2.649 3.040 -0.391 RESID 103 (E): C 174.956 174.956 175.296 -0.340 RESID 103 (E): CA 57.082 57.082 57.035 0.047 RESID 103 (E): CB 26.081 26.081 27.623 -1.542 RESID 103 (E): H 7.640 7.640 7.556 0.084 RESID 104 (K): N 121.427 121.427 120.197 1.230 RESID 104 (K): HA 4.468 4.468 4.372 0.096 RESID 104 (K): C 177.520 177.520 176.081 1.439 RESID 104 (K): CA 53.824 53.824 54.861 -1.037 RESID 104 (K): CB 30.922 30.922 31.104 -0.182 RESID 104 (K): H 7.772 7.772 8.073 -0.301 RESID 105 (Y): N 117.967 117.967 120.269 -2.302 RESID 105 (Y): HA 3.947 3.947 4.206 -0.259 RESID 105 (Y): C 177.255 177.255 177.815 -0.560 RESID 105 (Y): CA 62.596 62.596 61.627 0.969 RESID 105 (Y): CB 38.484 38.484 38.050 0.434 RESID 105 (Y): H 6.795 6.795 7.515 -0.720 RESID 106 (K): N 119.458 119.458 119.840 -0.382 RESID 106 (K): HA 3.975 3.975 3.908 0.067 RESID 106 (K): C 179.224 179.224 178.658 0.566 RESID 106 (K): CA 60.318 60.318 59.867 0.451 RESID 106 (K): CB 31.858 31.858 31.680 0.178 RESID 106 (K): H 8.743 8.743 8.451 0.291 RESID 107 (D): N 119.634 119.634 118.803 0.831 RESID 107 (D): HA 4.195 4.195 4.240 -0.045 RESID 107 (D): C 177.520 177.520 178.009 -0.489 RESID 107 (D): CA 57.196 57.196 57.364 -0.168 RESID 107 (D): CB 39.787 39.787 39.580 0.207 RESID 107 (D): H 7.483 7.483 7.487 -0.004 RESID 108 (A): N 120.467 120.467 123.429 -2.962 RESID 108 (A): HA 4.053 4.053 3.958 0.095 RESID 108 (A): C 177.963 177.963 179.093 -1.130 RESID 108 (A): CA 56.058 56.058 55.317 0.741 RESID 108 (A): CB 17.795 17.795 18.729 -0.934 RESID 108 (A): H 8.039 8.039 8.017 0.022 RESID 109 (I): N 116.973 116.973 117.834 -0.861 RESID 109 (I): HA 3.882 3.882 3.882 -0.000 RESID 109 (I): C 177.475 177.475 177.706 -0.231 RESID 109 (I): CA 65.947 65.947 65.996 -0.049 RESID 109 (I): CB 39.394 39.394 37.916 1.478 RESID 109 (I): H 8.305 8.305 8.132 0.173 RESID 110 (H): N 119.014 119.014 120.711 -1.697 RESID 110 (H): HA 4.232 4.232 4.009 0.223 RESID 110 (H): C 178.494 178.494 176.984 1.510 RESID 110 (H): CA 59.968 59.968 60.481 -0.513 RESID 110 (H): CB 29.898 29.898 29.671 0.227 RESID 110 (H): H 7.644 7.644 7.611 0.033 RESID 111 (F): N 116.069 116.069 117.224 -1.155 RESID 111 (F): HA 3.947 3.947 4.275 -0.328 RESID 111 (F): C 178.919 178.919 178.075 0.844 RESID 111 (F): CA 63.889 63.889 61.370 2.519 RESID 111 (F): CB 38.742 38.742 38.706 0.036 RESID 111 (F): H 7.731 7.731 7.860 -0.129 RESID 112 (Y): N 122.350 122.350 120.069 2.281 RESID 112 (Y): HA 4.592 4.592 4.141 0.451 RESID 112 (Y): C 178.759 178.759 177.996 0.763 RESID 112 (Y): CA 58.696 58.696 59.951 -1.255 RESID 112 (Y): CB 36.262 36.262 37.721 -1.459 RESID 112 (Y): H 9.586 9.586 8.522 1.064 RESID 113 (N): N 118.773 118.773 116.779 1.994 RESID 113 (N): HA 4.536 4.536 4.383 0.153 RESID 113 (N): C 179.016 179.016 177.804 1.212 RESID 113 (N): CA 56.710 56.710 56.181 0.529 RESID 113 (N): CB 37.532 37.532 38.348 -0.816 RESID 113 (N): H 8.939 8.939 8.451 0.488 RESID 114 (K): N 121.153 121.153 118.274 2.879 RESID 114 (K): HA 3.761 3.761 3.778 -0.017 RESID 114 (K): C 178.601 178.601 178.158 0.443 RESID 114 (K): CA 59.409 59.409 58.962 0.447 RESID 114 (K): CB 30.541 30.541 31.374 -0.833 RESID 114 (K): H 7.343 7.343 7.562 -0.219 RESID 115 (S): N 112.124 112.124 116.103 -3.979 RESID 115 (S): HA 4.208 4.208 4.311 -0.103 RESID 115 (S): C 176.635 176.635 176.178 0.457 RESID 115 (S): CA 62.616 62.616 61.620 0.996 RESID 115 (S): CB 63.713 63.713 63.040 0.673 RESID 115 (S): H 8.017 8.017 7.808 0.209 RESID 116 (L): N 117.778 117.778 120.770 -2.992 RESID 116 (L): HA 4.151 4.151 4.080 0.071 RESID 116 (L): C 178.034 178.034 178.702 -0.668 RESID 116 (L): CA 57.010 57.010 57.086 -0.076 RESID 116 (L): CB 42.114 42.114 40.548 1.566 RESID 116 (L): H 8.741 8.741 8.124 0.617 RESID 117 (A): N 119.035 119.035 120.827 -1.792 RESID 117 (A): HA 4.049 4.049 4.065 -0.016 RESID 117 (A): C 179.291 179.291 179.372 -0.081 RESID 117 (A): CA 54.031 54.031 54.462 -0.431 RESID 117 (A): CB 18.189 18.189 18.609 -0.420 RESID 117 (A): H 7.657 7.657 7.734 -0.077 RESID 118 (E): N 116.735 116.735 117.431 -0.696 RESID 118 (E): HA 4.352 4.352 4.245 0.107 RESID 118 (E): C 176.847 176.847 177.197 -0.350 RESID 118 (E): CA 57.641 57.641 57.722 -0.081 RESID 118 (E): CB 30.395 30.395 31.008 -0.613 RESID 118 (E): H 7.318 7.318 7.706 -0.388 RESID 119 (H): N 117.007 117.007 119.216 -2.209 RESID 119 (H): HA 4.792 4.792 4.869 -0.077 RESID 119 (H): C 172.886 172.886 173.580 -0.694 RESID 119 (H): CA 55.779 55.779 54.340 1.439 RESID 119 (H): CB 33.689 33.689 31.685 2.004 RESID 119 (H): H 8.399 8.399 8.651 -0.252 RESID 120 (R): N 130.659 130.659 128.651 2.008 RESID 120 (R): HA 4.152 4.152 4.253 -0.101 RESID 120 (R): C 175.063 175.063 175.067 -0.004 RESID 120 (R): CA 57.827 57.827 57.036 0.791 RESID 120 (R): CB 29.737 29.737 29.890 -0.153 RESID 120 (R): H 8.806 8.806 8.896 -0.090 RESID 121 (T): N 113.999 113.999 119.489 -5.490 RESID 121 (T): HA 4.787 4.787 4.739 0.048 RESID 121 (T): C 173.217 173.217 172.932 0.285 RESID 121 (T): CA 57.638 57.638 58.834 -1.196 RESID 121 (T): CB 70.679 70.679 70.474 0.205 RESID 121 (T): H 6.599 6.599 7.871 -1.272 RESID 122 (P): HA 4.256 4.256 4.293 -0.037 RESID 122 (P): CA 64.809 64.809 64.906 -0.097 RESID 122 (P): CB 31.760 31.760 31.859 -0.099 RESID 123 (D): N 115.898 115.898 117.158 -1.260 RESID 123 (D): HA 4.292 4.292 4.480 -0.188 RESID 123 (D): C 178.477 178.477 178.409 0.068 RESID 123 (D): CA 56.844 56.844 57.276 -0.432 RESID 123 (D): CB 40.159 40.159 40.587 -0.429 RESID 123 (D): H 8.642 8.642 8.840 -0.198 RESID 124 (V): N 119.650 119.650 119.943 -0.293 RESID 124 (V): HA 3.332 3.332 3.558 -0.226 RESID 124 (V): C 177.166 177.166 177.291 -0.125 RESID 124 (V): CA 66.133 66.133 65.153 0.980 RESID 124 (V): CB 31.129 31.129 31.640 -0.511 RESID 124 (V): H 7.045 7.045 7.327 -0.282 RESID 125 (L): N 121.626 121.626 121.751 -0.125 RESID 125 (L): HA 3.927 3.927 3.840 0.087 RESID 125 (L): C 178.548 178.548 178.037 0.511 RESID 125 (L): CA 58.671 58.671 58.577 0.094 RESID 125 (L): CB 41.866 41.866 41.717 0.149 RESID 125 (L): H 7.547 7.547 7.826 -0.279 RESID 126 (K): N 117.377 117.377 118.950 -1.573 RESID 126 (K): HA 4.014 4.014 3.744 0.270 RESID 126 (K): C 179.345 179.345 178.428 0.917 RESID 126 (K): CA 59.462 59.462 59.927 -0.465 RESID 126 (K): CB 32.367 32.367 32.169 0.198 RESID 126 (K): H 7.795 7.795 8.383 -0.588 RESID 127 (K): N 119.985 119.985 118.991 0.994 RESID 127 (K): HA 3.903 3.903 3.719 0.184 RESID 127 (K): C 177.910 177.910 178.249 -0.339 RESID 127 (K): CA 58.127 58.127 58.726 -0.599 RESID 127 (K): CB 31.595 31.595 31.049 0.546 RESID 127 (K): H 7.342 7.342 7.531 -0.189 RESID 128 (C): N 119.772 119.772 119.304 0.468 RESID 128 (C): HA 4.071 4.071 4.111 -0.040 RESID 128 (C): C 176.718 176.718 176.655 0.063 RESID 128 (C): CA 63.133 63.133 63.469 -0.336 RESID 128 (C): CB 26.288 26.288 27.062 -0.774 RESID 128 (C): H 8.271 8.271 8.129 0.142 RESID 129 (Q): N 117.454 117.454 118.301 -0.847 RESID 129 (Q): HA 4.163 4.163 4.161 0.002 RESID 129 (Q): C 179.492 179.492 178.440 1.052 RESID 129 (Q): CA 59.037 59.037 58.735 0.302 RESID 129 (Q): CB 28.057 28.057 28.408 -0.351 RESID 129 (Q): H 8.277 8.277 8.103 0.174 RESID 130 (Q): N 120.672 120.672 120.224 0.448 RESID 130 (Q): HA 4.124 4.124 4.088 0.036 RESID 130 (Q): C 178.388 178.388 178.161 0.227 RESID 130 (Q): CA 59.130 59.130 58.605 0.525 RESID 130 (Q): CB 28.336 28.336 28.355 -0.019 RESID 130 (Q): H 8.209 8.209 8.081 0.128 RESID 131 (A): N 121.550 121.550 121.772 -0.222 RESID 131 (A): HA 4.022 4.022 4.063 -0.041 RESID 131 (A): C 178.280 178.280 179.374 -1.094 RESID 131 (A): CA 55.499 55.499 55.653 -0.154 RESID 131 (A): CB 18.589 18.589 18.981 -0.392 RESID 131 (A): H 8.488 8.488 8.756 -0.268 RESID 132 (E): N 116.853 116.853 117.796 -0.943 RESID 132 (E): HA 3.882 3.882 4.022 -0.140 RESID 132 (E): C 178.937 178.937 178.876 0.061 RESID 132 (E): CA 59.803 59.803 59.000 0.803 RESID 132 (E): CB 30.321 30.321 29.361 0.960 RESID 132 (E): H 8.516 8.516 8.092 0.424 RESID 133 (K): N 120.138 120.138 118.901 1.237 RESID 133 (K): HA 3.994 3.994 4.165 -0.171 RESID 133 (K): C 178.618 178.618 178.793 -0.175 RESID 133 (K): CA 59.503 59.503 58.796 0.707 RESID 133 (K): CB 32.412 32.412 32.457 -0.045 RESID 133 (K): H 7.867 7.867 7.475 0.392 RESID 134 (I): N 119.746 119.746 121.268 -1.522 RESID 134 (I): HA 3.612 3.612 3.548 0.064 RESID 134 (I): C 178.884 178.884 177.945 0.939 RESID 134 (I): CA 64.902 64.902 64.637 0.265 RESID 134 (I): CB 38.204 38.204 37.632 0.572 RESID 134 (I): H 7.747 7.747 8.153 -0.406 RESID 135 (L): N 119.242 119.242 119.698 -0.456 RESID 135 (L): HA 4.007 4.007 3.874 0.133 RESID 135 (L): C 179.471 179.471 177.954 1.517 RESID 135 (L): CA 57.661 57.661 57.865 -0.204 RESID 135 (L): CB 42.304 42.304 41.781 0.523 RESID 135 (L): H 7.735 7.735 8.239 -0.504 RESID 136 (K): N 117.964 117.964 117.963 0.001 RESID 136 (K): HA 4.161 4.161 4.028 0.133 RESID 136 (K): C 178.246 178.246 178.122 0.124 RESID 136 (K): CA 58.119 58.119 58.989 -0.870 RESID 136 (K): CB 32.440 32.440 32.126 0.314 RESID 136 (K): H 7.810 7.810 7.553 0.257 RESID 137 (E): N 117.818 117.818 117.873 -0.055 RESID 137 (E): HA 4.245 4.245 4.319 -0.074 RESID 137 (E): C 177.095 177.095 177.319 -0.224 RESID 137 (E): CA 57.482 57.482 57.989 -0.507 RESID 137 (E): CB 29.640 29.640 29.306 0.334 RESID 137 (E): H 7.793 7.793 7.686 0.107 RESID 138 (Q): N 118.229 118.229 117.055 1.174 RESID 138 (Q): HA 4.403 4.403 4.308 0.095 RESID 138 (Q): C 175.413 175.413 175.759 -0.346 RESID 138 (Q): CA 55.986 55.986 56.375 -0.389 RESID 138 (Q): CB 29.498 29.498 29.377 0.121 RESID 138 (Q): H 7.737 7.737 7.503 0.234 N HA C CA CB H RESID 11 (K): -2.351 0.020 0.727 -0.026 0.782 -0.957 RESID 12 (K): 2.281 -0.042 0.528 0.160 0.711 -0.442 RESID 13 (Q): 0.133 0.075 0.728 -0.326 -0.298 0.295 RESID 14 (A): -0.173 -0.074 -0.777 0.622 0.657 -0.207 RESID 15 (L): -2.089 0.123 0.860 0.073 0.462 -0.146 RESID 16 (K): -0.419 -0.064 0.382 -0.255 -0.311 -0.199 RESID 17 (E): -0.236 -0.056 0.118 0.414 -0.381 -0.384 RESID 18 (K): -0.444 -0.264 -0.805 0.226 -1.477 0.318 RESID 19 (E): -0.565 0.051 0.488 -0.121 -0.332 -0.387 RESID 20 (L): 0.281 0.059 2.089 0.092 -0.352 -0.597 RESID 21 (G): 2.306 ----- -1.052 1.337 ----- 0.108 RESID 22 (N): 0.743 0.001 0.736 -0.725 -1.420 0.762 RESID 23 (D): 0.982 0.039 0.194 0.173 0.090 -0.251 RESID 24 (A): -0.710 0.151 -0.150 0.251 -0.829 -0.093 RESID 25 (Y): 0.617 -0.386 1.405 -0.073 0.714 0.359 RESID 26 (K): 1.167 -0.068 0.800 0.497 -0.023 0.165 RESID 27 (K): 0.620 -0.078 0.485 1.435 0.704 -0.029 RESID 28 (K): -1.392 -0.758 -0.744 -0.060 -1.109 0.108 RESID 29 (D): -0.678 0.316 0.592 -2.065 -1.488 -0.177 RESID 30 (F): -0.934 0.039 -0.196 -1.895 -0.912 -0.080 RESID 31 (D): 0.530 0.080 0.832 -0.268 -0.321 -0.075 RESID 32 (T): 1.914 -0.223 -0.217 -0.673 -1.349 -0.626 RESID 33 (A): -2.980 -0.218 -1.167 1.232 -0.402 -0.547 RESID 34 (L): -3.396 -0.288 -0.999 0.937 0.959 -0.630 RESID 35 (K): -2.140 0.096 1.060 0.708 -0.006 -0.657 RESID 36 (H): -0.920 -0.030 0.050 0.438 -1.850 -0.172 RESID 37 (Y): -1.745 0.335 0.091 -1.911 0.225 -0.092 RESID 38 (D): 0.817 0.048 0.110 0.138 0.071 0.715 RESID 39 (K): 0.339 0.064 -0.084 -0.507 -0.866 -0.170 RESID 40 (A): -0.401 -0.085 -1.165 0.425 -1.417 -0.393 RESID 41 (K): -3.210 0.002 -0.406 -0.628 -0.333 -0.365 RESID 42 (E): -1.409 -0.189 -0.052 -0.107 0.248 -0.007 RESID 43 (L): -0.413 0.016 0.138 -0.993 1.071 -0.187 RESID 44 (D): 0.161 0.109 -1.320 -0.452 -0.913 -0.061 RESID 45 (P): ----- 0.360 0.493 -0.221 0.164 ----- RESID 46 (T): 2.091 0.219 -2.188 -1.984 0.567 -0.128 RESID 47 (N): -2.383 0.057 0.451 -0.128 1.262 -0.846 RESID 48 (M): 0.844 -0.290 -0.438 0.143 0.931 1.773 RESID 49 (T): -2.373 0.025 -0.626 -1.508 -0.106 0.333 RESID 50 (Y): 0.551 0.158 -0.994 -1.121 -0.951 -1.241 RESID 51 (I): -2.562 0.310 1.415 -0.200 0.585 -0.391 RESID 52 (T): -0.953 -0.072 1.230 -0.066 -1.017 -0.315 RESID 53 (N): 2.852 0.028 0.176 0.741 -1.404 0.216 RESID 54 (Q): -2.176 0.135 0.222 0.751 0.787 -0.485 RESID 55 (A): -0.190 0.013 0.062 1.059 1.163 0.211 RESID 56 (A): -0.204 -0.044 0.224 0.476 -0.267 0.428 RESID 57 (V): -1.258 -1.123 -0.959 1.646 -0.365 -0.094 RESID 58 (Y): -1.655 -0.176 -0.375 2.446 -0.215 -0.310 RESID 59 (F): 1.471 -0.332 1.802 0.945 -0.672 0.684 RESID 60 (E): 2.973 0.092 1.130 0.331 0.089 0.550 RESID 61 (K): -1.271 0.036 -1.139 -0.390 -0.070 -0.468 RESID 62 (G): 0.645 ----- -1.213 -0.023 ----- -0.270 RESID 63 (D): -2.291 -0.059 -0.186 -2.041 -0.147 -0.111 RESID 64 (Y): 1.504 -0.152 0.219 -0.134 -0.783 -0.189 RESID 65 (N): 1.898 0.059 0.164 0.478 0.200 0.174 RESID 66 (K): 0.203 -0.171 -0.067 -0.176 -0.037 -0.230 RESID 67 (C): -2.155 -0.121 -0.539 -0.935 -0.863 0.044 RESID 68 (R): -1.915 0.449 -0.193 -0.321 0.184 0.002 RESID 69 (E): 0.214 0.045 0.937 0.149 0.738 0.334 RESID 70 (L): 0.619 0.067 0.094 0.080 0.214 -0.337 RESID 71 (C): -0.873 -0.001 0.089 0.788 1.121 0.667 RESID 72 (E): -0.679 0.123 1.318 1.467 1.104 0.330 RESID 73 (K): -0.447 0.210 -0.339 -0.523 -0.681 0.135 RESID 74 (A): -1.034 -0.100 -0.397 0.040 0.148 0.440 RESID 75 (I): -1.062 -0.280 -1.154 0.811 0.803 -0.296 RESID 76 (E): -1.322 0.118 0.570 0.191 -0.013 -0.503 RESID 77 (V): 1.135 0.057 1.116 0.482 0.705 -0.204 RESID 78 (G): 2.590 ----- 0.793 1.075 ----- 0.554 RESID 79 (R): 0.285 0.022 2.562 0.951 -0.413 0.299 RESID 80 (E): 2.010 -0.018 -0.089 0.713 -0.029 0.329 RESID 81 (N): -1.725 0.206 -1.942 0.511 0.501 -0.351 RESID 82 (R): 0.649 0.027 0.547 0.437 -0.076 -0.062 RESID 83 (E): -0.203 -0.163 -0.838 0.510 0.219 0.319 RESID 84 (D): 2.551 0.010 0.777 0.166 1.652 0.167 RESID 85 (Y): -0.243 0.020 0.516 0.639 -0.236 -0.232 RESID 86 (R): 0.978 -0.490 1.442 -0.202 0.190 0.281 RESID 87 (Q): -2.715 0.077 1.164 -0.680 0.969 -1.094 RESID 88 (I): 1.306 -0.178 0.215 -0.429 -0.830 -0.716 RESID 89 (A): -2.296 -0.038 1.844 0.748 1.947 -0.059 RESID 90 (K): 1.806 0.054 0.151 1.322 1.115 -0.430 RESID 91 (A): 1.010 0.081 0.189 0.674 -0.245 -0.397 RESID 92 (Y): -3.655 0.426 0.493 0.083 0.737 -0.564 RESID 93 (A): 0.160 -0.089 -0.956 0.558 -0.312 -0.716 RESID 94 (R): 0.147 -0.050 0.792 0.240 -2.320 0.325 RESID 95 (I): 0.363 -0.194 2.486 1.412 0.271 -0.698 RESID 96 (G): 2.080 ----- -1.223 1.678 ----- -0.235 RESID 97 (N): -0.410 -0.124 -0.252 -0.115 -0.913 0.856 RESID 98 (S): 2.103 -0.400 -2.387 0.063 -0.342 0.052 RESID 99 (Y): -1.350 -0.057 0.413 1.314 -0.632 -0.585 RESID 100 (F): 3.803 -0.241 3.019 0.144 0.695 0.147 RESID 101 (K): 1.013 0.177 -0.389 0.031 0.101 0.308 RESID 102 (E): -2.118 0.176 -1.803 -0.386 1.368 -0.717 RESID 103 (E): -1.462 -0.391 -0.340 0.047 -1.542 0.084 RESID 104 (K): 1.230 0.096 1.439 -1.037 -0.182 -0.301 RESID 105 (Y): -2.302 -0.259 -0.560 0.969 0.434 -0.720 RESID 106 (K): -0.382 0.067 0.566 0.451 0.178 0.291 RESID 107 (D): 0.831 -0.045 -0.489 -0.168 0.207 -0.004 RESID 108 (A): -2.962 0.095 -1.130 0.741 -0.934 0.022 RESID 109 (I): -0.861 -0.000 -0.231 -0.049 1.478 0.173 RESID 110 (H): -1.697 0.223 1.510 -0.513 0.227 0.033 RESID 111 (F): -1.155 -0.328 0.844 2.519 0.036 -0.129 RESID 112 (Y): 2.281 0.451 0.763 -1.255 -1.459 1.064 RESID 113 (N): 1.994 0.153 1.212 0.529 -0.816 0.488 RESID 114 (K): 2.879 -0.017 0.443 0.447 -0.833 -0.219 RESID 115 (S): -3.979 -0.103 0.457 0.996 0.673 0.209 RESID 116 (L): -2.992 0.071 -0.668 -0.076 1.566 0.617 RESID 117 (A): -1.792 -0.016 -0.081 -0.431 -0.420 -0.077 RESID 118 (E): -0.696 0.107 -0.350 -0.081 -0.613 -0.388 RESID 119 (H): -2.209 -0.077 -0.694 1.439 2.004 -0.252 RESID 120 (R): 2.008 -0.101 -0.004 0.791 -0.153 -0.090 RESID 121 (T): -5.490 0.048 0.285 -1.196 0.205 -1.272 RESID 122 (P): ----- -0.037 ----- -0.097 -0.099 ----- RESID 123 (D): -1.260 -0.188 0.068 -0.432 -0.429 -0.198 RESID 124 (V): -0.293 -0.226 -0.125 0.980 -0.511 -0.282 RESID 125 (L): -0.125 0.087 0.511 0.094 0.149 -0.279 RESID 126 (K): -1.573 0.270 0.917 -0.465 0.198 -0.588 RESID 127 (K): 0.994 0.184 -0.339 -0.599 0.546 -0.189 RESID 128 (C): 0.468 -0.040 0.063 -0.336 -0.774 0.142 RESID 129 (Q): -0.847 0.002 1.052 0.302 -0.351 0.174 RESID 130 (Q): 0.448 0.036 0.227 0.525 -0.019 0.128 RESID 131 (A): -0.222 -0.041 -1.094 -0.154 -0.392 -0.268 RESID 132 (E): -0.943 -0.140 0.061 0.803 0.960 0.424 RESID 133 (K): 1.237 -0.171 -0.175 0.707 -0.045 0.392 RESID 134 (I): -1.522 0.064 0.939 0.265 0.572 -0.406 RESID 135 (L): -0.456 0.133 1.517 -0.204 0.523 -0.504 RESID 136 (K): 0.001 0.133 0.124 -0.870 0.314 0.257 RESID 137 (E): -0.055 -0.074 -0.224 -0.507 0.334 0.107 RESID 138 (Q): 1.174 0.095 -0.346 -0.389 0.121 0.234 DATA CS_STAT_INFO N RMS: 1.699 ppm Count: 127 Average Difference: 0.293 +/- 1.680 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 133 Average Difference: 0.013 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 128 Average Difference: -0.138 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 0.844 ppm Count: 129 Average Difference: -0.144 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 125 Average Difference: 0.029 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 127 Average Difference: 0.078 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 121.256 -3.553 RESID 10 (N): HA 4.524 4.524 4.412 0.112 RESID 10 (N): C 177.151 177.151 176.808 0.343 RESID 10 (N): CA 56.552 56.552 55.214 1.339 RESID 10 (N): CB 36.901 36.901 38.084 -1.183 RESID 10 (N): H 8.639 8.639 8.831 -0.192 RESID 11 (K): N 119.205 119.205 120.630 -1.425 RESID 11 (K): HA 4.059 4.059 4.059 -0.000 RESID 11 (K): C 178.916 178.916 178.448 0.468 RESID 11 (K): CA 60.061 60.061 59.241 0.820 RESID 11 (K): CB 32.691 32.691 31.957 0.734 RESID 11 (K): H 7.559 7.559 8.126 -0.567 RESID 12 (K): N 119.881 119.881 119.913 -0.032 RESID 12 (K): HA 4.055 4.055 4.072 -0.017 RESID 12 (K): C 179.607 179.607 178.810 0.797 RESID 12 (K): CA 59.430 59.430 58.781 0.649 RESID 12 (K): CB 32.412 32.412 32.003 0.409 RESID 12 (K): H 7.907 7.907 8.015 -0.108 RESID 13 (Q): N 119.409 119.409 119.073 0.336 RESID 13 (Q): HA 4.104 4.104 4.084 0.020 RESID 13 (Q): C 178.532 178.532 177.621 0.911 RESID 13 (Q): CA 58.458 58.458 58.580 -0.122 RESID 13 (Q): CB 28.259 28.259 28.699 -0.440 RESID 13 (Q): H 8.338 8.338 7.543 0.795 RESID 14 (A): N 123.211 123.211 123.960 -0.749 RESID 14 (A): HA 3.772 3.772 3.823 -0.051 RESID 14 (A): C 178.458 178.458 178.801 -0.343 RESID 14 (A): CA 55.800 55.800 55.337 0.463 RESID 14 (A): CB 18.915 18.915 18.161 0.754 RESID 14 (A): H 8.327 8.327 8.544 -0.217 RESID 15 (L): N 117.307 117.307 119.615 -2.308 RESID 15 (L): HA 4.165 4.165 4.173 -0.008 RESID 15 (L): C 179.730 179.730 178.376 1.354 RESID 15 (L): CA 57.941 57.941 57.927 0.014 RESID 15 (L): CB 42.085 42.085 41.060 1.025 RESID 15 (L): H 7.655 7.655 7.853 -0.198 RESID 16 (K): N 119.952 119.952 119.772 0.180 RESID 16 (K): HA 4.111 4.111 3.817 0.294 RESID 16 (K): C 179.415 179.415 178.428 0.987 RESID 16 (K): CA 58.944 58.944 59.856 -0.912 RESID 16 (K): CB 31.595 31.595 32.172 -0.577 RESID 16 (K): H 7.367 7.367 7.404 -0.037 RESID 17 (E): N 119.005 119.005 118.549 0.456 RESID 17 (E): HA 3.975 3.975 3.911 0.064 RESID 17 (E): C 179.079 179.079 178.958 0.121 RESID 17 (E): CA 59.337 59.337 58.737 0.600 RESID 17 (E): CB 28.601 28.601 28.948 -0.347 RESID 17 (E): H 7.980 7.980 8.453 -0.473 RESID 18 (K): N 120.489 120.489 120.452 0.037 RESID 18 (K): HA 3.783 3.783 3.725 0.058 RESID 18 (K): C 178.069 178.069 178.513 -0.444 RESID 18 (K): CA 60.251 60.251 59.812 0.439 RESID 18 (K): CB 31.055 31.055 32.430 -1.375 RESID 18 (K): H 8.613 8.613 8.138 0.475 RESID 19 (E): N 119.479 119.479 119.678 -0.199 RESID 19 (E): HA 4.087 4.087 4.032 0.055 RESID 19 (E): C 179.398 179.398 178.978 0.420 RESID 19 (E): CA 59.448 59.448 58.933 0.515 RESID 19 (E): CB 29.267 29.267 29.301 -0.034 RESID 19 (E): H 7.922 7.922 7.812 0.110 RESID 20 (L): N 120.554 120.554 119.882 0.672 RESID 20 (L): HA 3.904 3.904 3.832 0.072 RESID 20 (L): C 181.275 181.275 179.052 2.223 RESID 20 (L): CA 57.742 57.742 57.662 0.080 RESID 20 (L): CB 40.112 40.112 40.320 -0.208 RESID 20 (L): H 7.863 7.863 8.666 -0.803 RESID 21 (G): N 109.231 109.231 107.140 2.091 RESID 21 (G): C 174.385 174.385 175.734 -1.349 RESID 21 (G): CA 48.076 48.076 46.809 1.267 RESID 21 (G): H 8.665 8.665 8.138 0.527 RESID 22 (N): N 122.002 122.002 120.497 1.505 RESID 22 (N): HA 4.626 4.626 4.545 0.081 RESID 22 (N): C 177.991 177.991 177.383 0.608 RESID 22 (N): CA 55.520 55.520 55.611 -0.091 RESID 22 (N): CB 37.460 37.460 38.492 -1.032 RESID 22 (N): H 9.024 9.024 8.006 1.018 RESID 23 (D): N 121.793 121.793 120.025 1.768 RESID 23 (D): HA 4.415 4.415 4.405 0.010 RESID 23 (D): C 178.140 178.140 177.799 0.341 RESID 23 (D): CA 57.755 57.755 57.288 0.467 RESID 23 (D): CB 40.997 40.997 40.876 0.121 RESID 23 (D): H 8.195 8.195 8.328 -0.133 RESID 24 (A): N 121.170 121.170 121.061 0.109 RESID 24 (A): HA 4.195 4.195 3.986 0.209 RESID 24 (A): C 179.327 179.327 178.929 0.398 RESID 24 (A): CA 55.091 55.091 54.489 0.602 RESID 24 (A): CB 17.389 17.389 18.519 -1.130 RESID 24 (A): H 7.467 7.467 7.492 -0.025 RESID 25 (Y): N 121.325 121.325 119.908 1.417 RESID 25 (Y): HA 3.831 3.831 3.839 -0.008 RESID 25 (Y): C 179.867 179.867 178.199 1.668 RESID 25 (Y): CA 61.572 61.572 62.071 -0.499 RESID 25 (Y): CB 39.214 39.214 38.709 0.506 RESID 25 (Y): H 9.096 9.096 8.649 0.447 RESID 26 (K): N 120.929 120.929 118.637 2.292 RESID 26 (K): HA 3.994 3.994 4.112 -0.118 RESID 26 (K): C 177.839 177.839 177.150 0.689 RESID 26 (K): CA 59.247 59.247 58.515 0.732 RESID 26 (K): CB 32.440 32.440 32.425 0.015 RESID 26 (K): H 8.366 8.366 8.227 0.139 RESID 27 (K): N 117.106 117.106 118.253 -1.147 RESID 27 (K): HA 4.232 4.232 4.229 0.003 RESID 27 (K): C 175.324 175.324 175.369 -0.045 RESID 27 (K): CA 56.265 56.265 55.972 0.293 RESID 27 (K): CB 32.526 32.526 32.267 0.258 RESID 27 (K): H 7.177 7.177 7.067 0.110 RESID 28 (K): N 113.543 113.543 114.600 -1.057 RESID 28 (K): HA 2.681 2.681 2.970 -0.289 RESID 28 (K): C 174.474 174.474 175.332 -0.858 RESID 28 (K): CA 56.903 56.903 57.738 -0.835 RESID 28 (K): CB 28.111 28.111 30.342 -2.231 RESID 28 (K): H 7.723 7.723 7.282 0.441 RESID 29 (D): N 119.251 119.251 120.385 -1.134 RESID 29 (D): HA 4.797 4.797 4.684 0.113 RESID 29 (D): C 177.042 177.042 176.276 0.766 RESID 29 (D): CA 51.142 51.142 53.034 -1.892 RESID 29 (D): CB 38.331 38.331 39.621 -1.290 RESID 29 (D): H 7.992 7.992 8.194 -0.202 RESID 30 (F): N 120.112 120.112 119.226 0.886 RESID 30 (F): HA 4.255 4.255 4.134 0.121 RESID 30 (F): C 177.308 177.308 177.338 -0.030 RESID 30 (F): CA 60.132 60.132 63.031 -2.899 RESID 30 (F): CB 37.682 37.682 38.819 -1.137 RESID 30 (F): H 7.265 7.265 7.583 -0.318 RESID 31 (D): N 119.332 119.332 118.671 0.661 RESID 31 (D): HA 4.466 4.466 4.400 0.066 RESID 31 (D): C 179.221 179.221 178.653 0.568 RESID 31 (D): CA 57.756 57.756 58.886 -1.130 RESID 31 (D): CB 39.998 39.998 40.303 -0.305 RESID 31 (D): H 8.665 8.665 8.808 -0.143 RESID 32 (T): N 118.678 118.678 116.234 2.444 RESID 32 (T): HA 3.793 3.793 3.986 -0.193 RESID 32 (T): C 175.714 175.714 176.155 -0.441 RESID 32 (T): CA 65.831 65.831 66.189 -0.358 RESID 32 (T): CB 67.220 67.220 68.505 -1.285 RESID 32 (T): H 7.344 7.344 7.942 -0.598 RESID 33 (A): N 123.065 123.065 125.649 -2.584 RESID 33 (A): HA 3.894 3.894 4.194 -0.300 RESID 33 (A): C 178.029 178.029 179.277 -1.248 RESID 33 (A): CA 56.260 56.260 55.667 0.593 RESID 33 (A): CB 18.047 18.047 18.381 -0.334 RESID 33 (A): H 8.030 8.030 8.748 -0.718 RESID 34 (L): N 114.841 114.841 118.700 -3.859 RESID 34 (L): HA 3.999 3.999 4.227 -0.228 RESID 34 (L): C 178.161 178.161 178.996 -0.835 RESID 34 (L): CA 58.525 58.525 57.831 0.694 RESID 34 (L): CB 42.114 42.114 41.418 0.696 RESID 34 (L): H 8.137 8.137 8.784 -0.647 RESID 35 (K): N 118.138 118.138 120.535 -2.397 RESID 35 (K): HA 4.054 4.054 3.945 0.109 RESID 35 (K): C 180.071 180.071 178.823 1.248 RESID 35 (K): CA 59.562 59.562 59.241 0.321 RESID 35 (K): CB 31.857 31.857 32.012 -0.155 RESID 35 (K): H 7.282 7.282 8.097 -0.815 RESID 36 (H): N 118.114 118.114 120.081 -1.967 RESID 36 (H): HA 4.476 4.476 4.360 0.116 RESID 36 (H): C 177.998 177.998 178.153 -0.155 RESID 36 (H): CA 59.763 59.763 59.607 0.156 RESID 36 (H): CB 28.203 28.203 29.826 -1.623 RESID 36 (H): H 7.441 7.441 8.214 -0.773 RESID 37 (Y): N 118.564 118.564 119.713 -1.149 RESID 37 (Y): HA 4.526 4.526 4.173 0.353 RESID 37 (Y): C 178.102 178.102 178.261 -0.159 RESID 37 (Y): CA 58.850 58.850 61.373 -2.523 RESID 37 (Y): CB 37.550 37.550 37.806 -0.256 RESID 37 (Y): H 8.687 8.687 8.987 -0.300 RESID 38 (D): N 119.837 119.837 119.449 0.388 RESID 38 (D): HA 4.466 4.466 4.929 -0.463 RESID 38 (D): C 178.674 178.674 178.812 -0.138 RESID 38 (D): CA 57.648 57.648 57.279 0.369 RESID 38 (D): CB 40.916 40.916 40.763 0.153 RESID 38 (D): H 8.889 8.889 8.162 0.727 RESID 39 (K): N 120.361 120.361 120.935 -0.574 RESID 39 (K): HA 4.135 4.135 4.198 -0.063 RESID 39 (K): C 178.441 178.441 178.471 -0.030 RESID 39 (K): CA 58.144 58.144 58.646 -0.502 RESID 39 (K): CB 31.169 31.169 32.062 -0.893 RESID 39 (K): H 7.491 7.491 7.942 -0.451 RESID 40 (A): N 121.644 121.644 121.042 0.602 RESID 40 (A): HA 3.651 3.651 3.776 -0.125 RESID 40 (A): C 177.643 177.643 178.814 -1.171 RESID 40 (A): CA 55.836 55.836 55.251 0.585 RESID 40 (A): CB 16.420 16.420 17.825 -1.405 RESID 40 (A): H 8.268 8.268 8.332 -0.064 RESID 41 (K): N 116.080 116.080 118.363 -2.283 RESID 41 (K): HA 4.185 4.185 4.407 -0.222 RESID 41 (K): C 177.820 177.820 178.025 -0.205 RESID 41 (K): CA 58.598 58.598 58.619 -0.021 RESID 41 (K): CB 32.158 32.158 32.660 -0.502 RESID 41 (K): H 7.843 7.843 7.663 0.180 RESID 42 (E): N 117.455 117.455 117.415 0.040 RESID 42 (E): HA 3.964 3.964 4.135 -0.171 RESID 42 (E): C 179.200 179.200 177.999 1.201 RESID 42 (E): CA 58.659 58.659 58.211 0.448 RESID 42 (E): CB 30.102 30.102 29.823 0.279 RESID 42 (E): H 7.648 7.648 7.942 -0.294 RESID 43 (L): N 118.635 118.635 119.158 -0.523 RESID 43 (L): HA 4.155 4.155 4.290 -0.135 RESID 43 (L): C 177.325 177.325 176.847 0.478 RESID 43 (L): CA 56.839 56.839 56.779 0.061 RESID 43 (L): CB 43.710 43.710 43.145 0.565 RESID 43 (L): H 7.896 7.896 7.575 0.321 RESID 44 (D): N 115.803 115.803 117.512 -1.709 RESID 44 (D): HA 5.126 5.126 5.007 0.119 RESID 44 (D): C 173.760 173.760 175.487 -1.727 RESID 44 (D): CA 51.218 51.218 51.451 -0.233 RESID 44 (D): CB 41.574 41.574 42.493 -0.919 RESID 44 (D): H 8.135 8.135 8.365 -0.230 RESID 45 (P): HA 4.942 4.942 4.535 0.407 RESID 45 (P): C 177.821 177.821 176.790 1.031 RESID 45 (P): CA 64.370 64.370 64.108 0.262 RESID 45 (P): CB 32.727 32.727 32.312 0.415 RESID 46 (T): N 107.971 107.971 108.369 -0.398 RESID 46 (T): HA 4.294 4.294 4.229 0.065 RESID 46 (T): C 172.614 172.614 174.888 -2.274 RESID 46 (T): CA 61.468 61.468 62.067 -0.599 RESID 46 (T): CB 69.093 69.093 68.521 0.572 RESID 46 (T): H 7.774 7.774 8.139 -0.365 RESID 47 (N): N 119.032 119.032 122.680 -3.648 RESID 47 (N): HA 4.697 4.697 4.659 0.038 RESID 47 (N): C 176.334 176.334 176.120 0.214 RESID 47 (N): CA 51.636 51.636 51.883 -0.247 RESID 47 (N): CB 39.596 39.596 37.971 1.625 RESID 47 (N): H 6.934 6.934 7.934 -1.000 RESID 48 (M): N 126.118 126.118 123.853 2.265 RESID 48 (M): HA 3.894 3.894 4.140 -0.246 RESID 48 (M): C 176.775 176.775 176.862 -0.087 RESID 48 (M): CA 58.860 58.860 59.976 -1.116 RESID 48 (M): CB 33.061 33.061 32.177 0.884 RESID 48 (M): H 9.810 9.810 7.644 2.166 RESID 49 (T): N 115.234 115.234 116.668 -1.434 RESID 49 (T): HA 4.011 4.011 3.965 0.046 RESID 49 (T): C 176.164 176.164 176.631 -0.467 RESID 49 (T): CA 64.980 64.980 66.691 -1.711 RESID 49 (T): CB 68.242 68.242 68.129 0.113 RESID 49 (T): H 8.090 8.090 7.733 0.357 RESID 50 (Y): N 120.071 120.071 120.363 -0.292 RESID 50 (Y): HA 4.486 4.486 4.303 0.183 RESID 50 (Y): C 177.042 177.042 177.811 -0.769 RESID 50 (Y): CA 58.458 58.458 59.788 -1.330 RESID 50 (Y): CB 35.984 35.984 37.140 -1.156 RESID 50 (Y): H 6.527 6.527 7.638 -1.111 RESID 51 (I): N 117.326 117.326 119.298 -1.972 RESID 51 (I): HA 4.126 4.126 3.661 0.465 RESID 51 (I): C 179.150 179.150 178.187 0.963 RESID 51 (I): CA 64.224 64.224 65.434 -1.210 RESID 51 (I): CB 38.432 38.432 37.787 0.645 RESID 51 (I): H 7.199 7.199 7.569 -0.370 RESID 52 (T): N 113.374 113.374 112.714 0.660 RESID 52 (T): HA 3.858 3.858 3.997 -0.139 RESID 52 (T): C 177.878 177.878 176.562 1.316 RESID 52 (T): CA 65.977 65.977 65.961 0.016 RESID 52 (T): CB 67.512 67.512 68.247 -0.735 RESID 52 (T): H 8.208 8.208 8.610 -0.402 RESID 53 (N): N 121.924 121.924 119.840 2.084 RESID 53 (N): HA 4.165 4.165 4.383 -0.218 RESID 53 (N): C 177.323 177.323 176.921 0.402 RESID 53 (N): CA 56.151 56.151 54.778 1.373 RESID 53 (N): CB 35.884 35.884 37.794 -1.910 RESID 53 (N): H 8.241 8.241 7.400 0.841 RESID 54 (Q): N 117.889 117.889 120.662 -2.773 RESID 54 (Q): HA 3.934 3.934 3.876 0.058 RESID 54 (Q): C 178.282 178.282 178.228 0.054 RESID 54 (Q): CA 59.963 59.963 59.015 0.948 RESID 54 (Q): CB 29.591 29.591 28.632 0.959 RESID 54 (Q): H 7.182 7.182 8.312 -1.130 RESID 55 (A): N 120.928 120.928 121.748 -0.820 RESID 55 (A): HA 4.114 4.114 4.120 -0.006 RESID 55 (A): C 179.380 179.380 179.378 0.002 RESID 55 (A): CA 55.950 55.950 55.058 0.892 RESID 55 (A): CB 19.430 19.430 18.220 1.210 RESID 55 (A): H 8.342 8.342 8.050 0.292 RESID 56 (A): N 120.262 120.262 119.981 0.281 RESID 56 (A): HA 3.994 3.994 4.167 -0.173 RESID 56 (A): C 179.699 179.699 179.365 0.334 RESID 56 (A): CA 55.448 55.448 54.824 0.624 RESID 56 (A): CB 17.911 17.911 18.205 -0.294 RESID 56 (A): H 8.054 8.054 7.584 0.470 RESID 57 (V): N 117.872 117.872 119.330 -1.458 RESID 57 (V): HA 3.372 3.372 4.012 -0.640 RESID 57 (V): C 177.644 177.644 177.940 -0.296 RESID 57 (V): CA 67.187 67.187 66.016 1.171 RESID 57 (V): CB 30.667 30.667 31.380 -0.713 RESID 57 (V): H 7.432 7.432 7.548 -0.116 RESID 58 (Y): N 116.392 116.392 119.471 -3.079 RESID 58 (Y): HA 3.954 3.954 4.052 -0.098 RESID 58 (Y): C 177.325 177.325 177.989 -0.664 RESID 58 (Y): CA 64.370 64.370 62.065 2.305 RESID 58 (Y): CB 37.190 37.190 37.882 -0.692 RESID 58 (Y): H 7.658 7.658 7.711 -0.053 RESID 59 (F): N 120.039 120.039 119.228 0.811 RESID 59 (F): HA 3.813 3.813 3.869 -0.056 RESID 59 (F): C 178.548 178.548 177.228 1.320 RESID 59 (F): CA 62.070 62.070 61.381 0.689 RESID 59 (F): CB 38.693 38.693 39.248 -0.555 RESID 59 (F): H 8.591 8.591 8.049 0.542 RESID 60 (E): N 121.020 121.020 117.670 3.350 RESID 60 (E): HA 4.034 4.034 3.997 0.037 RESID 60 (E): C 178.836 178.836 178.238 0.598 RESID 60 (E): CA 58.890 58.890 58.076 0.814 RESID 60 (E): CB 28.860 28.860 28.922 -0.061 RESID 60 (E): H 8.085 8.085 7.742 0.343 RESID 61 (K): N 115.767 115.767 116.674 -0.907 RESID 61 (K): HA 4.074 4.074 3.938 0.136 RESID 61 (K): C 176.582 176.582 177.724 -1.142 RESID 61 (K): CA 57.154 57.154 57.485 -0.331 RESID 61 (K): CB 32.774 32.774 32.840 -0.066 RESID 61 (K): H 7.675 7.675 8.161 -0.486 RESID 62 (G): N 107.292 107.292 106.159 1.133 RESID 62 (G): C 172.915 172.915 173.869 -0.954 RESID 62 (G): CA 44.512 44.512 44.399 0.113 RESID 62 (G): H 7.488 7.488 7.560 -0.072 RESID 63 (D): N 120.929 120.929 123.591 -2.662 RESID 63 (D): HA 4.696 4.696 4.709 -0.013 RESID 63 (D): C 175.962 175.962 176.007 -0.045 RESID 63 (D): CA 50.920 50.920 53.407 -2.486 RESID 63 (D): CB 39.482 39.482 39.672 -0.190 RESID 63 (D): H 7.865 7.865 7.998 -0.133 RESID 64 (Y): N 122.072 122.072 121.262 0.810 RESID 64 (Y): HA 3.974 3.974 3.872 0.102 RESID 64 (Y): C 177.839 177.839 177.435 0.404 RESID 64 (Y): CA 60.908 60.908 61.834 -0.925 RESID 64 (Y): CB 36.905 36.905 37.985 -1.080 RESID 64 (Y): H 7.103 7.103 7.312 -0.209 RESID 65 (N): N 118.456 118.456 115.921 2.535 RESID 65 (N): HA 4.315 4.315 4.279 0.036 RESID 65 (N): C 177.432 177.432 177.046 0.386 RESID 65 (N): CA 56.990 56.990 55.841 1.149 RESID 65 (N): CB 38.213 38.213 37.870 0.344 RESID 65 (N): H 8.742 8.742 8.623 0.119 RESID 66 (K): N 121.459 121.459 121.518 -0.059 RESID 66 (K): HA 3.884 3.884 3.930 -0.046 RESID 66 (K): C 178.193 178.193 177.944 0.249 RESID 66 (K): CA 57.756 57.756 58.093 -0.337 RESID 66 (K): CB 31.757 31.757 31.553 0.204 RESID 66 (K): H 7.619 7.619 7.183 0.436 RESID 67 (C): N 116.063 116.063 119.429 -3.366 RESID 67 (C): HA 4.034 4.034 4.191 -0.157 RESID 67 (C): C 176.346 176.346 176.759 -0.413 RESID 67 (C): CA 62.672 62.672 62.535 0.137 RESID 67 (C): CB 26.239 26.239 27.040 -0.801 RESID 67 (C): H 7.860 7.860 7.869 -0.009 RESID 68 (R): N 118.942 118.942 121.069 -2.127 RESID 68 (R): HA 4.183 4.183 3.818 0.365 RESID 68 (R): C 177.441 177.441 178.209 -0.768 RESID 68 (R): CA 59.337 59.337 59.147 0.190 RESID 68 (R): CB 29.733 29.733 29.172 0.561 RESID 68 (R): H 8.257 8.257 8.029 0.228 RESID 69 (E): N 119.700 119.700 119.603 0.097 RESID 69 (E): HA 3.994 3.994 3.971 0.023 RESID 69 (E): C 180.035 180.035 179.155 0.880 RESID 69 (E): CA 59.261 59.261 59.049 0.212 RESID 69 (E): CB 29.764 29.764 28.903 0.861 RESID 69 (E): H 7.974 7.974 7.921 0.053 RESID 70 (L): N 119.268 119.268 118.660 0.608 RESID 70 (L): HA 4.104 4.104 4.052 0.052 RESID 70 (L): C 179.038 179.038 178.829 0.209 RESID 70 (L): CA 57.555 57.555 57.577 -0.022 RESID 70 (L): CB 42.105 42.105 41.947 0.159 RESID 70 (L): H 8.078 8.078 8.316 -0.238 RESID 71 (C): N 118.150 118.150 118.655 -0.505 RESID 71 (C): HA 3.904 3.904 3.909 -0.005 RESID 71 (C): C 176.670 176.670 176.666 0.004 RESID 71 (C): CA 65.758 65.758 65.010 0.748 RESID 71 (C): CB 28.359 28.359 27.311 1.048 RESID 71 (C): H 8.525 8.525 7.826 0.699 RESID 72 (E): N 118.476 118.476 119.318 -0.842 RESID 72 (E): HA 3.934 3.934 3.802 0.132 RESID 72 (E): C 179.660 179.660 178.301 1.359 RESID 72 (E): CA 60.351 60.351 59.032 1.319 RESID 72 (E): CB 29.563 29.563 28.450 1.113 RESID 72 (E): H 8.300 8.300 7.938 0.362 RESID 73 (K): N 120.889 120.889 121.268 -0.379 RESID 73 (K): HA 4.205 4.205 3.984 0.221 RESID 73 (K): C 178.193 178.193 178.634 -0.441 RESID 73 (K): CA 58.232 58.232 58.723 -0.491 RESID 73 (K): CB 31.369 31.369 31.989 -0.620 RESID 73 (K): H 7.705 7.705 7.438 0.267 RESID 74 (A): N 121.229 121.229 122.125 -0.896 RESID 74 (A): HA 3.914 3.914 4.000 -0.087 RESID 74 (A): C 179.242 179.242 179.576 -0.334 RESID 74 (A): CA 55.135 55.135 55.138 -0.003 RESID 74 (A): CB 18.527 18.527 18.368 0.159 RESID 74 (A): H 8.790 8.790 8.266 0.524 RESID 75 (I): N 118.494 118.494 119.765 -1.271 RESID 75 (I): HA 3.312 3.312 3.574 -0.262 RESID 75 (I): C 176.836 176.836 178.006 -1.170 RESID 75 (I): CA 66.184 66.184 65.480 0.704 RESID 75 (I): CB 38.392 38.392 37.594 0.798 RESID 75 (I): H 8.043 8.043 8.345 -0.302 RESID 76 (E): N 119.775 119.775 120.711 -0.936 RESID 76 (E): HA 4.044 4.044 3.937 0.107 RESID 76 (E): C 179.716 179.716 179.201 0.515 RESID 76 (E): CA 59.986 59.986 59.720 0.266 RESID 76 (E): CB 29.664 29.664 29.664 -0.000 RESID 76 (E): H 7.515 7.515 8.113 -0.598 RESID 77 (V): N 120.392 120.392 119.519 0.873 RESID 77 (V): HA 3.743 3.743 3.681 0.062 RESID 77 (V): C 179.291 179.291 178.015 1.276 RESID 77 (V): CA 66.413 66.413 65.969 0.444 RESID 77 (V): CB 32.432 32.432 31.703 0.729 RESID 77 (V): H 8.211 8.211 8.238 -0.027 RESID 78 (G): N 109.996 109.996 107.533 2.463 RESID 78 (G): C 176.722 176.722 175.603 1.119 RESID 78 (G): CA 48.073 48.073 47.041 1.032 RESID 78 (G): H 9.230 9.230 8.645 0.585 RESID 79 (R): N 121.556 121.556 120.943 0.613 RESID 79 (R): HA 4.185 4.185 4.126 0.059 RESID 79 (R): C 180.549 180.549 177.937 2.612 RESID 79 (R): CA 59.337 59.337 58.585 0.752 RESID 79 (R): CB 29.764 29.764 30.380 -0.616 RESID 79 (R): H 8.932 8.932 8.568 0.364 RESID 80 (E): N 119.918 119.918 119.062 0.856 RESID 80 (E): HA 4.155 4.155 4.244 -0.089 RESID 80 (E): C 177.361 177.361 177.823 -0.462 RESID 80 (E): CA 59.103 59.103 58.344 0.759 RESID 80 (E): CB 29.867 29.867 29.829 0.038 RESID 80 (E): H 7.995 7.995 7.637 0.358 RESID 81 (N): N 114.100 114.100 115.877 -1.777 RESID 81 (N): HA 4.827 4.827 4.722 0.105 RESID 81 (N): C 173.323 173.323 174.488 -1.165 RESID 81 (N): CA 53.843 53.843 52.905 0.938 RESID 81 (N): CB 39.797 39.797 38.618 1.179 RESID 81 (N): H 7.745 7.745 8.077 -0.332 RESID 82 (R): N 116.935 116.935 114.563 2.372 RESID 82 (R): HA 4.040 4.040 3.978 0.062 RESID 82 (R): C 175.855 175.855 175.064 0.791 RESID 82 (R): CA 57.010 57.010 57.153 -0.143 RESID 82 (R): CB 26.741 26.741 27.165 -0.424 RESID 82 (R): H 7.844 7.844 7.667 0.177 RESID 83 (E): N 118.693 118.693 119.140 -0.447 RESID 83 (E): HA 4.152 4.152 4.386 -0.234 RESID 83 (E): C 175.359 175.359 175.968 -0.609 RESID 83 (E): CA 56.058 56.058 55.130 0.928 RESID 83 (E): CB 30.757 30.757 31.357 -0.600 RESID 83 (E): H 8.500 8.500 8.240 0.260 RESID 84 (D): N 122.634 122.634 122.441 0.193 RESID 84 (D): HA 4.413 4.413 4.366 0.047 RESID 84 (D): C 178.282 178.282 177.083 1.199 RESID 84 (D): CA 55.170 55.170 55.456 -0.286 RESID 84 (D): CB 42.922 42.922 41.209 1.712 RESID 84 (D): H 8.688 8.688 8.571 0.117 RESID 85 (Y): N 126.492 126.492 123.445 3.047 RESID 85 (Y): HA 4.319 4.319 4.348 -0.029 RESID 85 (Y): C 177.239 177.239 176.801 0.438 RESID 85 (Y): CA 60.059 60.059 59.333 0.726 RESID 85 (Y): CB 37.482 37.482 38.028 -0.546 RESID 85 (Y): H 8.028 8.028 8.290 -0.262 RESID 86 (R): N 121.266 121.266 120.584 0.682 RESID 86 (R): HA 3.659 3.659 4.249 -0.590 RESID 86 (R): C 180.383 180.383 179.339 1.044 RESID 86 (R): CA 59.255 59.255 58.992 0.263 RESID 86 (R): CB 29.453 29.453 29.378 0.074 RESID 86 (R): H 8.143 8.143 7.552 0.591 RESID 87 (Q): N 117.112 117.112 120.756 -3.644 RESID 87 (Q): HA 4.200 4.200 4.157 0.043 RESID 87 (Q): C 179.575 179.575 177.948 1.627 RESID 87 (Q): CA 57.661 57.661 58.353 -0.692 RESID 87 (Q): CB 28.787 28.787 27.901 0.887 RESID 87 (Q): H 7.778 7.778 8.920 -1.142 RESID 88 (I): N 121.842 121.842 120.729 1.113 RESID 88 (I): HA 3.446 3.446 3.614 -0.168 RESID 88 (I): C 178.069 178.069 177.879 0.190 RESID 88 (I): CA 64.830 64.830 65.352 -0.522 RESID 88 (I): CB 36.994 36.994 37.823 -0.829 RESID 88 (I): H 7.240 7.240 7.923 -0.683 RESID 89 (A): N 120.560 120.560 122.190 -1.630 RESID 89 (A): HA 4.355 4.355 4.402 -0.047 RESID 89 (A): C 182.001 182.001 180.108 1.893 RESID 89 (A): CA 56.408 56.408 55.605 0.803 RESID 89 (A): CB 20.312 20.312 18.389 1.923 RESID 89 (A): H 8.583 8.583 8.470 0.113 RESID 90 (K): N 120.302 120.302 118.779 1.523 RESID 90 (K): HA 4.165 4.165 4.111 0.054 RESID 90 (K): C 178.884 178.884 178.733 0.151 RESID 90 (K): CA 59.523 59.523 58.312 1.211 RESID 90 (K): CB 32.805 32.805 31.738 1.067 RESID 90 (K): H 7.604 7.604 7.803 -0.199 RESID 91 (A): N 124.336 124.336 123.346 0.990 RESID 91 (A): HA 4.183 4.183 4.120 0.063 RESID 91 (A): C 179.770 179.770 179.660 0.110 RESID 91 (A): CA 55.520 55.520 54.889 0.631 RESID 91 (A): CB 17.816 17.816 18.064 -0.248 RESID 91 (A): H 7.595 7.595 8.132 -0.537 RESID 92 (Y): N 115.829 115.829 119.056 -3.227 RESID 92 (Y): HA 4.571 4.571 4.177 0.394 RESID 92 (Y): C 178.689 178.689 178.165 0.524 RESID 92 (Y): CA 61.813 61.813 61.649 0.164 RESID 92 (Y): CB 38.578 38.578 37.783 0.795 RESID 92 (Y): H 7.915 7.915 8.577 -0.662 RESID 93 (A): N 120.944 120.944 121.539 -0.595 RESID 93 (A): HA 4.185 4.185 4.285 -0.100 RESID 93 (A): C 178.416 178.416 179.681 -1.265 RESID 93 (A): CA 55.950 55.950 55.217 0.733 RESID 93 (A): CB 18.002 18.002 18.367 -0.365 RESID 93 (A): H 8.221 8.221 8.573 -0.352 RESID 94 (R): N 119.009 119.009 118.387 0.622 RESID 94 (R): HA 4.047 4.047 4.114 -0.067 RESID 94 (R): C 179.238 179.238 178.928 0.310 RESID 94 (R): CA 59.223 59.223 59.389 -0.166 RESID 94 (R): CB 27.950 27.950 30.269 -2.319 RESID 94 (R): H 7.999 7.999 7.933 0.066 RESID 95 (I): N 120.696 120.696 121.116 -0.420 RESID 95 (I): HA 3.370 3.370 3.704 -0.334 RESID 95 (I): C 180.301 180.301 178.756 1.545 RESID 95 (I): CA 66.708 66.708 64.992 1.716 RESID 95 (I): CB 37.811 37.811 37.565 0.246 RESID 95 (I): H 7.833 7.833 8.580 -0.747 RESID 96 (G): N 108.871 108.871 107.446 1.425 RESID 96 (G): C 174.651 174.651 175.607 -0.956 RESID 96 (G): CA 48.910 48.910 47.241 1.669 RESID 96 (G): H 8.647 8.647 8.881 -0.234 RESID 97 (N): N 120.231 120.231 121.098 -0.867 RESID 97 (N): HA 4.859 4.859 4.937 -0.078 RESID 97 (N): C 178.056 178.056 178.005 0.051 RESID 97 (N): CA 55.334 55.334 56.248 -0.914 RESID 97 (N): CB 37.739 37.739 39.104 -1.365 RESID 97 (N): H 9.392 9.392 8.605 0.787 RESID 98 (S): N 119.411 119.411 117.698 1.713 RESID 98 (S): HA 3.983 3.983 4.349 -0.366 RESID 98 (S): C 174.046 174.046 176.763 -2.717 RESID 98 (S): CA 62.700 62.700 61.694 1.006 RESID 98 (S): CB 62.675 62.675 62.619 0.056 RESID 98 (S): H 8.485 8.485 8.406 0.079 RESID 99 (Y): N 121.027 121.027 122.331 -1.304 RESID 99 (Y): HA 4.385 4.385 4.414 -0.029 RESID 99 (Y): C 178.606 178.606 178.100 0.506 RESID 99 (Y): CA 62.037 62.037 60.971 1.066 RESID 99 (Y): CB 37.277 37.277 37.849 -0.572 RESID 99 (Y): H 7.370 7.370 7.681 -0.311 RESID 100 (F): N 123.698 123.698 120.174 3.524 RESID 100 (F): HA 3.635 3.635 3.904 -0.269 RESID 100 (F): C 179.898 179.898 177.223 2.675 RESID 100 (F): CA 62.062 62.062 61.400 0.662 RESID 100 (F): CB 40.139 40.139 39.467 0.672 RESID 100 (F): H 9.013 9.013 8.771 0.242 RESID 101 (K): N 118.902 118.902 117.494 1.408 RESID 101 (K): HA 4.105 4.105 4.009 0.096 RESID 101 (K): C 177.609 177.609 176.565 1.044 RESID 101 (K): CA 57.734 57.734 57.188 0.547 RESID 101 (K): CB 31.574 31.574 32.303 -0.730 RESID 101 (K): H 8.164 8.164 8.167 -0.003 RESID 102 (E): N 115.711 115.711 117.606 -1.895 RESID 102 (E): HA 4.272 4.272 4.025 0.247 RESID 102 (E): C 174.433 174.433 176.365 -1.932 RESID 102 (E): CA 56.337 56.337 56.047 0.290 RESID 102 (E): CB 31.222 31.222 30.054 1.168 RESID 102 (E): H 6.833 6.833 7.446 -0.613 RESID 103 (E): N 112.620 112.620 116.682 -4.062 RESID 103 (E): HA 2.649 2.649 3.172 -0.523 RESID 103 (E): C 174.956 174.956 174.831 0.125 RESID 103 (E): CA 57.082 57.082 57.455 -0.373 RESID 103 (E): CB 26.081 26.081 28.541 -2.460 RESID 103 (E): H 7.640 7.640 7.663 -0.023 RESID 104 (K): N 121.427 121.427 120.713 0.714 RESID 104 (K): HA 4.468 4.468 4.375 0.093 RESID 104 (K): C 177.520 177.520 176.241 1.279 RESID 104 (K): CA 53.824 53.824 54.991 -1.167 RESID 104 (K): CB 30.922 30.922 30.964 -0.042 RESID 104 (K): H 7.772 7.772 7.973 -0.201 RESID 105 (Y): N 117.967 117.967 120.234 -2.267 RESID 105 (Y): HA 3.947 3.947 4.219 -0.272 RESID 105 (Y): C 177.255 177.255 177.868 -0.613 RESID 105 (Y): CA 62.596 62.596 62.087 0.509 RESID 105 (Y): CB 38.484 38.484 38.135 0.349 RESID 105 (Y): H 6.795 6.795 7.581 -0.786 RESID 106 (K): N 119.458 119.458 119.061 0.397 RESID 106 (K): HA 3.975 3.975 3.978 -0.003 RESID 106 (K): C 179.224 179.224 178.817 0.407 RESID 106 (K): CA 60.318 60.318 59.909 0.409 RESID 106 (K): CB 31.858 31.858 31.723 0.135 RESID 106 (K): H 8.743 8.743 8.519 0.224 RESID 107 (D): N 119.634 119.634 118.937 0.697 RESID 107 (D): HA 4.195 4.195 4.325 -0.130 RESID 107 (D): C 177.520 177.520 177.616 -0.096 RESID 107 (D): CA 57.196 57.196 56.546 0.650 RESID 107 (D): CB 39.787 39.787 40.367 -0.580 RESID 107 (D): H 7.483 7.483 7.478 0.005 RESID 108 (A): N 120.467 120.467 124.098 -3.631 RESID 108 (A): HA 4.053 4.053 4.050 0.003 RESID 108 (A): C 177.963 177.963 179.223 -1.260 RESID 108 (A): CA 56.058 56.058 55.236 0.822 RESID 108 (A): CB 17.795 17.795 18.591 -0.796 RESID 108 (A): H 8.039 8.039 8.034 0.005 RESID 109 (I): N 116.973 116.973 118.026 -1.053 RESID 109 (I): HA 3.882 3.882 3.858 0.024 RESID 109 (I): C 177.475 177.475 177.521 -0.046 RESID 109 (I): CA 65.947 65.947 66.245 -0.298 RESID 109 (I): CB 39.394 39.394 37.839 1.555 RESID 109 (I): H 8.305 8.305 8.494 -0.189 RESID 110 (H): N 119.014 119.014 120.609 -1.595 RESID 110 (H): HA 4.232 4.232 4.000 0.232 RESID 110 (H): C 178.494 178.494 177.183 1.311 RESID 110 (H): CA 59.968 59.968 60.538 -0.571 RESID 110 (H): CB 29.898 29.898 29.572 0.326 RESID 110 (H): H 7.644 7.644 7.510 0.134 RESID 111 (F): N 116.069 116.069 117.012 -0.943 RESID 111 (F): HA 3.947 3.947 4.305 -0.358 RESID 111 (F): C 178.919 178.919 178.011 0.908 RESID 111 (F): CA 63.889 63.889 61.184 2.705 RESID 111 (F): CB 38.742 38.742 38.846 -0.104 RESID 111 (F): H 7.731 7.731 7.759 -0.028 RESID 112 (Y): N 122.350 122.350 120.205 2.145 RESID 112 (Y): HA 4.592 4.592 4.130 0.462 RESID 112 (Y): C 178.759 178.759 177.967 0.792 RESID 112 (Y): CA 58.696 58.696 60.072 -1.376 RESID 112 (Y): CB 36.262 36.262 37.739 -1.477 RESID 112 (Y): H 9.586 9.586 8.543 1.043 RESID 113 (N): N 118.773 118.773 116.557 2.216 RESID 113 (N): HA 4.536 4.536 4.331 0.205 RESID 113 (N): C 179.016 179.016 177.492 1.524 RESID 113 (N): CA 56.710 56.710 56.255 0.455 RESID 113 (N): CB 37.532 37.532 38.254 -0.722 RESID 113 (N): H 8.939 8.939 8.596 0.343 RESID 114 (K): N 121.153 121.153 117.901 3.252 RESID 114 (K): HA 3.761 3.761 3.777 -0.016 RESID 114 (K): C 178.601 178.601 177.910 0.691 RESID 114 (K): CA 59.409 59.409 58.579 0.830 RESID 114 (K): CB 30.541 30.541 31.339 -0.798 RESID 114 (K): H 7.343 7.343 7.457 -0.114 RESID 115 (S): N 112.124 112.124 115.957 -3.833 RESID 115 (S): HA 4.208 4.208 4.325 -0.117 RESID 115 (S): C 176.635 176.635 176.143 0.492 RESID 115 (S): CA 62.616 62.616 61.467 1.149 RESID 115 (S): CB 63.713 63.713 63.047 0.666 RESID 115 (S): H 8.017 8.017 7.745 0.272 RESID 116 (L): N 117.778 117.778 121.119 -3.341 RESID 116 (L): HA 4.151 4.151 4.027 0.124 RESID 116 (L): C 178.034 178.034 178.675 -0.641 RESID 116 (L): CA 57.010 57.010 57.025 -0.015 RESID 116 (L): CB 42.114 42.114 40.612 1.502 RESID 116 (L): H 8.741 8.741 8.271 0.470 RESID 117 (A): N 119.035 119.035 120.411 -1.376 RESID 117 (A): HA 4.049 4.049 4.061 -0.012 RESID 117 (A): C 179.291 179.291 179.321 -0.030 RESID 117 (A): CA 54.031 54.031 54.441 -0.410 RESID 117 (A): CB 18.189 18.189 18.484 -0.295 RESID 117 (A): H 7.657 7.657 7.481 0.176 RESID 118 (E): N 116.735 116.735 117.417 -0.682 RESID 118 (E): HA 4.352 4.352 4.357 -0.005 RESID 118 (E): C 176.847 176.847 177.061 -0.214 RESID 118 (E): CA 57.641 57.641 57.571 0.070 RESID 118 (E): CB 30.395 30.395 31.506 -1.111 RESID 118 (E): H 7.318 7.318 7.677 -0.359 RESID 119 (H): N 117.007 117.007 119.490 -2.483 RESID 119 (H): HA 4.792 4.792 4.875 -0.083 RESID 119 (H): C 172.886 172.886 173.626 -0.740 RESID 119 (H): CA 55.779 55.779 54.736 1.043 RESID 119 (H): CB 33.689 33.689 31.713 1.976 RESID 119 (H): H 8.399 8.399 8.676 -0.277 RESID 120 (R): N 130.659 130.659 127.432 3.227 RESID 120 (R): HA 4.152 4.152 4.235 -0.083 RESID 120 (R): C 175.063 175.063 174.895 0.168 RESID 120 (R): CA 57.827 57.827 57.201 0.626 RESID 120 (R): CB 29.737 29.737 30.457 -0.721 RESID 120 (R): H 8.806 8.806 8.866 -0.060 RESID 121 (T): N 113.999 113.999 119.378 -5.379 RESID 121 (T): HA 4.787 4.787 4.767 0.020 RESID 121 (T): C 173.217 173.217 173.543 -0.326 RESID 121 (T): CA 57.638 57.638 58.390 -0.752 RESID 121 (T): CB 70.679 70.679 70.683 -0.004 RESID 121 (T): H 6.599 6.599 7.869 -1.270 RESID 122 (P): HA 4.256 4.256 4.135 0.121 RESID 122 (P): CA 64.809 64.809 65.570 -0.761 RESID 122 (P): CB 31.760 31.760 31.937 -0.177 RESID 123 (D): N 115.898 115.898 117.710 -1.812 RESID 123 (D): HA 4.292 4.292 4.346 -0.054 RESID 123 (D): C 178.477 178.477 178.325 0.152 RESID 123 (D): CA 56.844 56.844 57.417 -0.573 RESID 123 (D): CB 40.159 40.159 40.571 -0.412 RESID 123 (D): H 8.642 8.642 8.720 -0.078 RESID 124 (V): N 119.650 119.650 119.685 -0.035 RESID 124 (V): HA 3.332 3.332 3.425 -0.093 RESID 124 (V): C 177.166 177.166 178.092 -0.926 RESID 124 (V): CA 66.133 66.133 65.397 0.736 RESID 124 (V): CB 31.129 31.129 31.773 -0.644 RESID 124 (V): H 7.045 7.045 7.236 -0.191 RESID 125 (L): N 121.626 121.626 121.288 0.338 RESID 125 (L): HA 3.927 3.927 3.838 0.089 RESID 125 (L): C 178.548 178.548 178.103 0.445 RESID 125 (L): CA 58.671 58.671 58.074 0.597 RESID 125 (L): CB 41.866 41.866 41.715 0.152 RESID 125 (L): H 7.547 7.547 8.470 -0.923 RESID 126 (K): N 117.377 117.377 119.083 -1.706 RESID 126 (K): HA 4.014 4.014 3.777 0.237 RESID 126 (K): C 179.345 179.345 178.647 0.698 RESID 126 (K): CA 59.462 59.462 59.807 -0.345 RESID 126 (K): CB 32.367 32.367 32.175 0.192 RESID 126 (K): H 7.795 7.795 8.231 -0.436 RESID 127 (K): N 119.985 119.985 119.342 0.643 RESID 127 (K): HA 3.903 3.903 3.725 0.178 RESID 127 (K): C 177.910 177.910 178.767 -0.857 RESID 127 (K): CA 58.127 58.127 58.598 -0.471 RESID 127 (K): CB 31.595 31.595 31.213 0.382 RESID 127 (K): H 7.342 7.342 7.899 -0.557 RESID 128 (C): N 119.772 119.772 118.022 1.750 RESID 128 (C): HA 4.071 4.071 4.204 -0.133 RESID 128 (C): C 176.718 176.718 177.139 -0.421 RESID 128 (C): CA 63.133 63.133 63.089 0.044 RESID 128 (C): CB 26.288 26.288 26.450 -0.162 RESID 128 (C): H 8.271 8.271 8.355 -0.084 RESID 129 (Q): N 117.454 117.454 119.467 -2.013 RESID 129 (Q): HA 4.163 4.163 3.972 0.191 RESID 129 (Q): C 179.492 179.492 178.302 1.190 RESID 129 (Q): CA 59.037 59.037 58.818 0.219 RESID 129 (Q): CB 28.057 28.057 28.385 -0.328 RESID 129 (Q): H 8.277 8.277 7.972 0.305 RESID 130 (Q): N 120.672 120.672 121.202 -0.530 RESID 130 (Q): HA 4.124 4.124 3.976 0.148 RESID 130 (Q): C 178.388 178.388 178.188 0.200 RESID 130 (Q): CA 59.130 59.130 58.946 0.184 RESID 130 (Q): CB 28.336 28.336 28.225 0.111 RESID 130 (Q): H 8.209 8.209 8.432 -0.224 RESID 131 (A): N 121.550 121.550 120.508 1.042 RESID 131 (A): HA 4.022 4.022 4.130 -0.108 RESID 131 (A): C 178.280 178.280 179.334 -1.054 RESID 131 (A): CA 55.499 55.499 55.600 -0.101 RESID 131 (A): CB 18.589 18.589 18.695 -0.106 RESID 131 (A): H 8.488 8.488 8.763 -0.275 RESID 132 (E): N 116.853 116.853 119.073 -2.220 RESID 132 (E): HA 3.882 3.882 4.100 -0.218 RESID 132 (E): C 178.937 178.937 178.877 0.060 RESID 132 (E): CA 59.803 59.803 59.635 0.168 RESID 132 (E): CB 30.321 30.321 29.750 0.571 RESID 132 (E): H 8.516 8.516 7.869 0.647 RESID 133 (K): N 120.138 120.138 119.101 1.037 RESID 133 (K): HA 3.994 3.994 4.038 -0.044 RESID 133 (K): C 178.618 178.618 179.097 -0.479 RESID 133 (K): CA 59.503 59.503 59.255 0.248 RESID 133 (K): CB 32.412 32.412 32.207 0.205 RESID 133 (K): H 7.867 7.867 8.283 -0.416 RESID 134 (I): N 119.746 119.746 121.225 -1.479 RESID 134 (I): HA 3.612 3.612 3.797 -0.185 RESID 134 (I): C 178.884 178.884 178.297 0.587 RESID 134 (I): CA 64.902 64.902 64.820 0.082 RESID 134 (I): CB 38.204 38.204 37.475 0.729 RESID 134 (I): H 7.747 7.747 8.459 -0.712 RESID 135 (L): N 119.242 119.242 120.272 -1.030 RESID 135 (L): HA 4.007 4.007 3.938 0.069 RESID 135 (L): C 179.471 179.471 178.010 1.461 RESID 135 (L): CA 57.661 57.661 58.316 -0.655 RESID 135 (L): CB 42.304 42.304 41.580 0.724 RESID 135 (L): H 7.735 7.735 8.138 -0.403 RESID 136 (K): N 117.964 117.964 117.374 0.590 RESID 136 (K): HA 4.161 4.161 4.136 0.025 RESID 136 (K): C 178.246 178.246 178.358 -0.112 RESID 136 (K): CA 58.119 58.119 58.474 -0.355 RESID 136 (K): CB 32.440 32.440 32.016 0.424 RESID 136 (K): H 7.810 7.810 7.815 -0.005 RESID 137 (E): N 117.818 117.818 119.773 -1.955 RESID 137 (E): HA 4.245 4.245 4.129 0.116 RESID 137 (E): C 177.095 177.095 177.981 -0.886 RESID 137 (E): CA 57.482 57.482 58.339 -0.857 RESID 137 (E): CB 29.640 29.640 29.590 0.050 RESID 137 (E): H 7.793 7.793 8.118 -0.325 RESID 138 (Q): N 118.229 118.229 117.865 0.364 RESID 138 (Q): HA 4.403 4.403 4.251 0.152 RESID 138 (Q): C 175.413 175.413 176.862 -1.449 RESID 138 (Q): CA 55.986 55.986 57.541 -1.555 RESID 138 (Q): CB 29.498 29.498 29.471 0.027 RESID 138 (Q): H 7.737 7.737 7.704 0.033 N HA C CA CB H RESID 11 (K): -1.425 -0.000 0.468 0.820 0.734 -0.567 RESID 12 (K): -0.032 -0.017 0.797 0.649 0.409 -0.108 RESID 13 (Q): 0.336 0.020 0.911 -0.122 -0.440 0.795 RESID 14 (A): -0.749 -0.051 -0.343 0.463 0.754 -0.217 RESID 15 (L): -2.308 -0.008 1.354 0.014 1.025 -0.198 RESID 16 (K): 0.180 0.294 0.987 -0.912 -0.577 -0.037 RESID 17 (E): 0.456 0.064 0.121 0.600 -0.347 -0.473 RESID 18 (K): 0.037 0.058 -0.444 0.439 -1.375 0.475 RESID 19 (E): -0.199 0.055 0.420 0.515 -0.034 0.110 RESID 20 (L): 0.672 0.072 2.223 0.080 -0.208 -0.803 RESID 21 (G): 2.091 ----- -1.349 1.267 ----- 0.527 RESID 22 (N): 1.505 0.081 0.608 -0.091 -1.032 1.018 RESID 23 (D): 1.768 0.010 0.341 0.467 0.121 -0.133 RESID 24 (A): 0.109 0.209 0.398 0.602 -1.130 -0.025 RESID 25 (Y): 1.417 -0.008 1.668 -0.499 0.506 0.447 RESID 26 (K): 2.292 -0.118 0.689 0.732 0.015 0.139 RESID 27 (K): -1.147 0.003 -0.045 0.293 0.258 0.110 RESID 28 (K): -1.057 -0.289 -0.858 -0.835 -2.231 0.441 RESID 29 (D): -1.134 0.113 0.766 -1.892 -1.290 -0.202 RESID 30 (F): 0.886 0.121 -0.030 -2.899 -1.137 -0.318 RESID 31 (D): 0.661 0.066 0.568 -1.130 -0.305 -0.143 RESID 32 (T): 2.444 -0.193 -0.441 -0.358 -1.285 -0.598 RESID 33 (A): -2.584 -0.300 -1.248 0.593 -0.334 -0.718 RESID 34 (L): -3.859 -0.228 -0.835 0.694 0.696 -0.647 RESID 35 (K): -2.397 0.109 1.248 0.321 -0.155 -0.815 RESID 36 (H): -1.967 0.116 -0.155 0.156 -1.623 -0.773 RESID 37 (Y): -1.149 0.353 -0.159 -2.523 -0.256 -0.300 RESID 38 (D): 0.388 -0.463 -0.138 0.369 0.153 0.727 RESID 39 (K): -0.574 -0.063 -0.030 -0.502 -0.893 -0.451 RESID 40 (A): 0.602 -0.125 -1.171 0.585 -1.405 -0.064 RESID 41 (K): -2.283 -0.222 -0.205 -0.021 -0.502 0.180 RESID 42 (E): 0.040 -0.171 1.201 0.448 0.279 -0.294 RESID 43 (L): -0.523 -0.135 0.478 0.061 0.565 0.321 RESID 44 (D): -1.709 0.119 -1.727 -0.233 -0.919 -0.230 RESID 45 (P): ----- 0.407 1.031 0.262 0.415 ----- RESID 46 (T): -0.398 0.065 -2.274 -0.599 0.572 -0.365 RESID 47 (N): -3.648 0.038 0.214 -0.247 1.625 -1.000 RESID 48 (M): 2.265 -0.246 -0.087 -1.116 0.884 2.166 RESID 49 (T): -1.434 0.046 -0.467 -1.711 0.113 0.357 RESID 50 (Y): -0.292 0.183 -0.769 -1.330 -1.156 -1.111 RESID 51 (I): -1.972 0.465 0.963 -1.210 0.645 -0.370 RESID 52 (T): 0.660 -0.139 1.316 0.016 -0.735 -0.402 RESID 53 (N): 2.084 -0.218 0.402 1.373 -1.910 0.841 RESID 54 (Q): -2.773 0.058 0.054 0.948 0.959 -1.130 RESID 55 (A): -0.820 -0.006 0.002 0.892 1.210 0.292 RESID 56 (A): 0.281 -0.173 0.334 0.624 -0.294 0.470 RESID 57 (V): -1.458 -0.640 -0.296 1.171 -0.713 -0.116 RESID 58 (Y): -3.079 -0.098 -0.664 2.305 -0.692 -0.053 RESID 59 (F): 0.811 -0.056 1.320 0.689 -0.555 0.542 RESID 60 (E): 3.350 0.037 0.598 0.814 -0.061 0.343 RESID 61 (K): -0.907 0.136 -1.142 -0.331 -0.066 -0.486 RESID 62 (G): 1.133 ----- -0.954 0.113 ----- -0.072 RESID 63 (D): -2.662 -0.013 -0.045 -2.486 -0.190 -0.133 RESID 64 (Y): 0.810 0.102 0.404 -0.925 -1.080 -0.209 RESID 65 (N): 2.535 0.036 0.386 1.149 0.344 0.119 RESID 66 (K): -0.059 -0.046 0.249 -0.337 0.204 0.436 RESID 67 (C): -3.366 -0.157 -0.413 0.137 -0.801 -0.009 RESID 68 (R): -2.127 0.365 -0.768 0.190 0.561 0.228 RESID 69 (E): 0.097 0.023 0.880 0.212 0.861 0.053 RESID 70 (L): 0.608 0.052 0.209 -0.022 0.159 -0.238 RESID 71 (C): -0.505 -0.005 0.004 0.748 1.048 0.699 RESID 72 (E): -0.842 0.132 1.359 1.319 1.113 0.362 RESID 73 (K): -0.379 0.221 -0.441 -0.491 -0.620 0.267 RESID 74 (A): -0.896 -0.087 -0.334 -0.003 0.159 0.524 RESID 75 (I): -1.271 -0.262 -1.170 0.704 0.798 -0.302 RESID 76 (E): -0.936 0.107 0.515 0.266 -0.000 -0.598 RESID 77 (V): 0.873 0.062 1.276 0.444 0.729 -0.027 RESID 78 (G): 2.463 ----- 1.119 1.032 ----- 0.585 RESID 79 (R): 0.613 0.059 2.612 0.752 -0.616 0.364 RESID 80 (E): 0.856 -0.089 -0.462 0.759 0.038 0.358 RESID 81 (N): -1.777 0.105 -1.165 0.938 1.179 -0.332 RESID 82 (R): 2.372 0.062 0.791 -0.143 -0.424 0.177 RESID 83 (E): -0.447 -0.234 -0.609 0.928 -0.600 0.260 RESID 84 (D): 0.193 0.047 1.199 -0.286 1.712 0.117 RESID 85 (Y): 3.047 -0.029 0.438 0.726 -0.546 -0.262 RESID 86 (R): 0.682 -0.590 1.044 0.263 0.074 0.591 RESID 87 (Q): -3.644 0.043 1.627 -0.692 0.887 -1.142 RESID 88 (I): 1.113 -0.168 0.190 -0.522 -0.829 -0.683 RESID 89 (A): -1.630 -0.047 1.893 0.803 1.923 0.113 RESID 90 (K): 1.523 0.054 0.151 1.211 1.067 -0.199 RESID 91 (A): 0.990 0.063 0.110 0.631 -0.248 -0.537 RESID 92 (Y): -3.227 0.394 0.524 0.164 0.795 -0.662 RESID 93 (A): -0.595 -0.100 -1.265 0.733 -0.365 -0.352 RESID 94 (R): 0.622 -0.067 0.310 -0.166 -2.319 0.066 RESID 95 (I): -0.420 -0.334 1.545 1.716 0.246 -0.747 RESID 96 (G): 1.425 ----- -0.956 1.669 ----- -0.234 RESID 97 (N): -0.867 -0.078 0.051 -0.914 -1.365 0.787 RESID 98 (S): 1.713 -0.366 -2.717 1.006 0.056 0.079 RESID 99 (Y): -1.304 -0.029 0.506 1.066 -0.572 -0.311 RESID 100 (F): 3.524 -0.269 2.675 0.662 0.672 0.242 RESID 101 (K): 1.408 0.096 1.044 0.547 -0.730 -0.003 RESID 102 (E): -1.895 0.247 -1.932 0.290 1.168 -0.613 RESID 103 (E): -4.062 -0.523 0.125 -0.373 -2.460 -0.023 RESID 104 (K): 0.714 0.093 1.279 -1.167 -0.042 -0.201 RESID 105 (Y): -2.267 -0.272 -0.613 0.509 0.349 -0.786 RESID 106 (K): 0.397 -0.003 0.407 0.409 0.135 0.224 RESID 107 (D): 0.697 -0.130 -0.096 0.650 -0.580 0.005 RESID 108 (A): -3.631 0.003 -1.260 0.822 -0.796 0.005 RESID 109 (I): -1.053 0.024 -0.046 -0.298 1.555 -0.189 RESID 110 (H): -1.595 0.232 1.311 -0.571 0.326 0.134 RESID 111 (F): -0.943 -0.358 0.908 2.705 -0.104 -0.028 RESID 112 (Y): 2.145 0.462 0.792 -1.376 -1.477 1.043 RESID 113 (N): 2.216 0.205 1.524 0.455 -0.722 0.343 RESID 114 (K): 3.252 -0.016 0.691 0.830 -0.798 -0.114 RESID 115 (S): -3.833 -0.117 0.492 1.149 0.666 0.272 RESID 116 (L): -3.341 0.124 -0.641 -0.015 1.502 0.470 RESID 117 (A): -1.376 -0.012 -0.030 -0.410 -0.295 0.176 RESID 118 (E): -0.682 -0.005 -0.214 0.070 -1.111 -0.359 RESID 119 (H): -2.483 -0.083 -0.740 1.043 1.976 -0.277 RESID 120 (R): 3.227 -0.083 0.168 0.626 -0.721 -0.060 RESID 121 (T): -5.379 0.020 -0.326 -0.752 -0.004 -1.270 RESID 122 (P): ----- 0.121 ----- -0.761 -0.177 ----- RESID 123 (D): -1.812 -0.054 0.152 -0.573 -0.412 -0.078 RESID 124 (V): -0.035 -0.093 -0.926 0.736 -0.644 -0.191 RESID 125 (L): 0.338 0.089 0.445 0.597 0.152 -0.923 RESID 126 (K): -1.706 0.237 0.698 -0.345 0.192 -0.436 RESID 127 (K): 0.643 0.178 -0.857 -0.471 0.382 -0.557 RESID 128 (C): 1.750 -0.133 -0.421 0.044 -0.162 -0.084 RESID 129 (Q): -2.013 0.191 1.190 0.219 -0.328 0.305 RESID 130 (Q): -0.530 0.148 0.200 0.184 0.111 -0.224 RESID 131 (A): 1.042 -0.108 -1.054 -0.101 -0.106 -0.275 RESID 132 (E): -2.220 -0.218 0.060 0.168 0.571 0.647 RESID 133 (K): 1.037 -0.044 -0.479 0.248 0.205 -0.416 RESID 134 (I): -1.479 -0.185 0.587 0.082 0.729 -0.712 RESID 135 (L): -1.030 0.069 1.461 -0.655 0.724 -0.403 RESID 136 (K): 0.590 0.025 -0.112 -0.355 0.424 -0.005 RESID 137 (E): -1.955 0.116 -0.886 -0.857 0.050 -0.325 RESID 138 (Q): 0.364 0.152 -1.449 -1.555 0.027 0.033 DATA CS_STAT_INFO N RMS: 1.854 ppm Count: 127 Average Difference: 0.357 +/- 1.826 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 133 Average Difference: 0.004 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 128 Average Difference: -0.150 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 129 Average Difference: -0.133 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.866 ppm Count: 125 Average Difference: 0.074 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 127 Average Difference: 0.067 +/- 0.506 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 121.932 -4.229 RESID 10 (N): HA 4.524 4.524 4.515 0.009 RESID 10 (N): C 177.151 177.151 177.012 0.139 RESID 10 (N): CA 56.552 56.552 55.464 1.088 RESID 10 (N): CB 36.901 36.901 38.521 -1.620 RESID 10 (N): H 8.639 8.639 8.966 -0.327 RESID 11 (K): N 119.205 119.205 119.797 -0.592 RESID 11 (K): HA 4.059 4.059 4.016 0.043 RESID 11 (K): C 178.916 178.916 178.575 0.341 RESID 11 (K): CA 60.061 60.061 59.517 0.544 RESID 11 (K): CB 32.691 32.691 32.053 0.638 RESID 11 (K): H 7.559 7.559 8.400 -0.841 RESID 12 (K): N 119.881 119.881 119.740 0.141 RESID 12 (K): HA 4.055 4.055 4.018 0.037 RESID 12 (K): C 179.607 179.607 179.074 0.533 RESID 12 (K): CA 59.430 59.430 58.935 0.494 RESID 12 (K): CB 32.412 32.412 31.669 0.743 RESID 12 (K): H 7.907 7.907 7.620 0.287 RESID 13 (Q): N 119.409 119.409 118.666 0.743 RESID 13 (Q): HA 4.104 4.104 4.075 0.029 RESID 13 (Q): C 178.532 178.532 178.062 0.470 RESID 13 (Q): CA 58.458 58.458 58.139 0.319 RESID 13 (Q): CB 28.259 28.259 28.301 -0.042 RESID 13 (Q): H 8.338 8.338 7.579 0.759 RESID 14 (A): N 123.211 123.211 123.751 -0.540 RESID 14 (A): HA 3.772 3.772 3.881 -0.109 RESID 14 (A): C 178.458 178.458 179.027 -0.569 RESID 14 (A): CA 55.800 55.800 55.272 0.528 RESID 14 (A): CB 18.915 18.915 18.199 0.716 RESID 14 (A): H 8.327 8.327 8.576 -0.249 RESID 15 (L): N 117.307 117.307 120.261 -2.954 RESID 15 (L): HA 4.165 4.165 4.161 0.004 RESID 15 (L): C 179.730 179.730 178.560 1.170 RESID 15 (L): CA 57.941 57.941 57.709 0.232 RESID 15 (L): CB 42.085 42.085 40.948 1.137 RESID 15 (L): H 7.655 7.655 7.753 -0.098 RESID 16 (K): N 119.952 119.952 120.242 -0.290 RESID 16 (K): HA 4.111 4.111 4.136 -0.025 RESID 16 (K): C 179.415 179.415 178.935 0.480 RESID 16 (K): CA 58.944 58.944 59.262 -0.318 RESID 16 (K): CB 31.595 31.595 31.953 -0.357 RESID 16 (K): H 7.367 7.367 7.420 -0.053 RESID 17 (E): N 119.005 119.005 119.340 -0.335 RESID 17 (E): HA 3.975 3.975 3.991 -0.016 RESID 17 (E): C 179.079 179.079 178.930 0.149 RESID 17 (E): CA 59.337 59.337 58.820 0.517 RESID 17 (E): CB 28.601 28.601 28.930 -0.329 RESID 17 (E): H 7.980 7.980 8.237 -0.257 RESID 18 (K): N 120.489 120.489 120.953 -0.464 RESID 18 (K): HA 3.783 3.783 3.750 0.033 RESID 18 (K): C 178.069 178.069 178.639 -0.570 RESID 18 (K): CA 60.251 60.251 60.026 0.224 RESID 18 (K): CB 31.055 31.055 32.394 -1.339 RESID 18 (K): H 8.613 8.613 8.249 0.364 RESID 19 (E): N 119.479 119.479 119.394 0.085 RESID 19 (E): HA 4.087 4.087 3.971 0.116 RESID 19 (E): C 179.398 179.398 178.999 0.399 RESID 19 (E): CA 59.448 59.448 59.408 0.040 RESID 19 (E): CB 29.267 29.267 29.518 -0.251 RESID 19 (E): H 7.922 7.922 8.180 -0.258 RESID 20 (L): N 120.554 120.554 120.183 0.371 RESID 20 (L): HA 3.904 3.904 3.874 0.030 RESID 20 (L): C 181.275 181.275 179.067 2.208 RESID 20 (L): CA 57.742 57.742 57.384 0.358 RESID 20 (L): CB 40.112 40.112 40.527 -0.415 RESID 20 (L): H 7.863 7.863 8.268 -0.405 RESID 21 (G): N 109.231 109.231 107.307 1.924 RESID 21 (G): C 174.385 174.385 175.546 -1.161 RESID 21 (G): CA 48.076 48.076 46.748 1.328 RESID 21 (G): H 8.665 8.665 8.373 0.292 RESID 22 (N): N 122.002 122.002 120.706 1.296 RESID 22 (N): HA 4.626 4.626 4.445 0.181 RESID 22 (N): C 177.991 177.991 177.147 0.844 RESID 22 (N): CA 55.520 55.520 56.208 -0.688 RESID 22 (N): CB 37.460 37.460 38.703 -1.244 RESID 22 (N): H 9.024 9.024 8.087 0.937 RESID 23 (D): N 121.793 121.793 120.478 1.315 RESID 23 (D): HA 4.415 4.415 4.398 0.017 RESID 23 (D): C 178.140 178.140 176.920 1.220 RESID 23 (D): CA 57.755 57.755 56.798 0.957 RESID 23 (D): CB 40.997 40.997 40.906 0.091 RESID 23 (D): H 8.195 8.195 8.150 0.045 RESID 24 (A): N 121.170 121.170 120.192 0.978 RESID 24 (A): HA 4.195 4.195 4.051 0.144 RESID 24 (A): C 179.327 179.327 179.132 0.195 RESID 24 (A): CA 55.091 55.091 54.185 0.906 RESID 24 (A): CB 17.389 17.389 18.753 -1.364 RESID 24 (A): H 7.467 7.467 7.507 -0.040 RESID 25 (Y): N 121.325 121.325 119.490 1.835 RESID 25 (Y): HA 3.831 3.831 3.974 -0.143 RESID 25 (Y): C 179.867 179.867 178.026 1.841 RESID 25 (Y): CA 61.572 61.572 61.826 -0.254 RESID 25 (Y): CB 39.214 39.214 38.703 0.512 RESID 25 (Y): H 9.096 9.096 8.518 0.578 RESID 26 (K): N 120.929 120.929 117.642 3.287 RESID 26 (K): HA 3.994 3.994 4.173 -0.179 RESID 26 (K): C 177.839 177.839 176.702 1.137 RESID 26 (K): CA 59.247 59.247 57.955 1.292 RESID 26 (K): CB 32.440 32.440 32.538 -0.097 RESID 26 (K): H 8.366 8.366 7.788 0.578 RESID 27 (K): N 117.106 117.106 117.668 -0.562 RESID 27 (K): HA 4.232 4.232 4.328 -0.096 RESID 27 (K): C 175.324 175.324 175.325 -0.001 RESID 27 (K): CA 56.265 56.265 55.631 0.634 RESID 27 (K): CB 32.526 32.526 32.590 -0.064 RESID 27 (K): H 7.177 7.177 7.367 -0.190 RESID 28 (K): N 113.543 113.543 115.175 -1.632 RESID 28 (K): HA 2.681 2.681 2.651 0.030 RESID 28 (K): C 174.474 174.474 175.038 -0.564 RESID 28 (K): CA 56.903 56.903 57.399 -0.496 RESID 28 (K): CB 28.111 28.111 30.088 -1.977 RESID 28 (K): H 7.723 7.723 7.432 0.291 RESID 29 (D): N 119.251 119.251 119.702 -0.451 RESID 29 (D): HA 4.797 4.797 4.695 0.102 RESID 29 (D): C 177.042 177.042 176.065 0.977 RESID 29 (D): CA 51.142 51.142 52.633 -1.491 RESID 29 (D): CB 38.331 38.331 39.845 -1.514 RESID 29 (D): H 7.992 7.992 7.787 0.205 RESID 30 (F): N 120.112 120.112 119.853 0.259 RESID 30 (F): HA 4.255 4.255 4.201 0.054 RESID 30 (F): C 177.308 177.308 177.113 0.195 RESID 30 (F): CA 60.132 60.132 62.522 -2.390 RESID 30 (F): CB 37.682 37.682 38.949 -1.267 RESID 30 (F): H 7.265 7.265 7.529 -0.264 RESID 31 (D): N 119.332 119.332 119.171 0.161 RESID 31 (D): HA 4.466 4.466 4.395 0.071 RESID 31 (D): C 179.221 179.221 178.622 0.599 RESID 31 (D): CA 57.756 57.756 58.309 -0.553 RESID 31 (D): CB 39.998 39.998 40.203 -0.205 RESID 31 (D): H 8.665 8.665 8.751 -0.086 RESID 32 (T): N 118.678 118.678 116.827 1.851 RESID 32 (T): HA 3.793 3.793 4.062 -0.269 RESID 32 (T): C 175.714 175.714 176.085 -0.371 RESID 32 (T): CA 65.831 65.831 66.086 -0.255 RESID 32 (T): CB 67.220 67.220 68.787 -1.567 RESID 32 (T): H 7.344 7.344 7.964 -0.620 RESID 33 (A): N 123.065 123.065 125.856 -2.791 RESID 33 (A): HA 3.894 3.894 4.197 -0.303 RESID 33 (A): C 178.029 178.029 179.377 -1.348 RESID 33 (A): CA 56.260 56.260 55.232 1.028 RESID 33 (A): CB 18.047 18.047 18.500 -0.453 RESID 33 (A): H 8.030 8.030 8.551 -0.521 RESID 34 (L): N 114.841 114.841 118.534 -3.693 RESID 34 (L): HA 3.999 3.999 4.255 -0.256 RESID 34 (L): C 178.161 178.161 178.997 -0.836 RESID 34 (L): CA 58.525 58.525 57.673 0.852 RESID 34 (L): CB 42.114 42.114 41.332 0.782 RESID 34 (L): H 8.137 8.137 8.693 -0.556 RESID 35 (K): N 118.138 118.138 120.235 -2.097 RESID 35 (K): HA 4.054 4.054 3.939 0.115 RESID 35 (K): C 180.071 180.071 178.727 1.344 RESID 35 (K): CA 59.562 59.562 59.220 0.342 RESID 35 (K): CB 31.857 31.857 31.911 -0.054 RESID 35 (K): H 7.282 7.282 8.113 -0.831 RESID 36 (H): N 118.114 118.114 118.802 -0.688 RESID 36 (H): HA 4.476 4.476 4.512 -0.036 RESID 36 (H): C 177.998 177.998 177.971 0.027 RESID 36 (H): CA 59.763 59.763 59.307 0.456 RESID 36 (H): CB 28.203 28.203 30.093 -1.889 RESID 36 (H): H 7.441 7.441 7.658 -0.217 RESID 37 (Y): N 118.564 118.564 120.611 -2.047 RESID 37 (Y): HA 4.526 4.526 4.154 0.372 RESID 37 (Y): C 178.102 178.102 177.921 0.181 RESID 37 (Y): CA 58.850 58.850 61.445 -2.595 RESID 37 (Y): CB 37.550 37.550 37.809 -0.259 RESID 37 (Y): H 8.687 8.687 8.626 0.061 RESID 38 (D): N 119.837 119.837 118.712 1.125 RESID 38 (D): HA 4.466 4.466 4.386 0.080 RESID 38 (D): C 178.674 178.674 178.468 0.206 RESID 38 (D): CA 57.648 57.648 57.389 0.259 RESID 38 (D): CB 40.916 40.916 40.970 -0.054 RESID 38 (D): H 8.889 8.889 8.427 0.462 RESID 39 (K): N 120.361 120.361 120.789 -0.428 RESID 39 (K): HA 4.135 4.135 3.977 0.158 RESID 39 (K): C 178.441 178.441 178.556 -0.115 RESID 39 (K): CA 58.144 58.144 58.862 -0.718 RESID 39 (K): CB 31.169 31.169 32.098 -0.929 RESID 39 (K): H 7.491 7.491 7.859 -0.368 RESID 40 (A): N 121.644 121.644 120.459 1.185 RESID 40 (A): HA 3.651 3.651 3.850 -0.199 RESID 40 (A): C 177.643 177.643 179.041 -1.398 RESID 40 (A): CA 55.836 55.836 55.224 0.612 RESID 40 (A): CB 16.420 16.420 17.930 -1.510 RESID 40 (A): H 8.268 8.268 8.454 -0.186 RESID 41 (K): N 116.080 116.080 119.211 -3.131 RESID 41 (K): HA 4.185 4.185 4.453 -0.268 RESID 41 (K): C 177.820 177.820 178.543 -0.723 RESID 41 (K): CA 58.598 58.598 58.910 -0.312 RESID 41 (K): CB 32.158 32.158 32.624 -0.466 RESID 41 (K): H 7.843 7.843 7.890 -0.047 RESID 42 (E): N 117.455 117.455 118.850 -1.395 RESID 42 (E): HA 3.964 3.964 4.191 -0.227 RESID 42 (E): C 179.200 179.200 178.453 0.747 RESID 42 (E): CA 58.659 58.659 58.626 0.033 RESID 42 (E): CB 30.102 30.102 29.756 0.345 RESID 42 (E): H 7.648 7.648 7.841 -0.193 RESID 43 (L): N 118.635 118.635 118.960 -0.325 RESID 43 (L): HA 4.155 4.155 4.211 -0.056 RESID 43 (L): C 177.325 177.325 176.713 0.612 RESID 43 (L): CA 56.839 56.839 57.419 -0.580 RESID 43 (L): CB 43.710 43.710 43.042 0.668 RESID 43 (L): H 7.896 7.896 7.729 0.167 RESID 44 (D): N 115.803 115.803 116.860 -1.057 RESID 44 (D): HA 5.126 5.126 5.108 0.018 RESID 44 (D): C 173.760 173.760 174.863 -1.103 RESID 44 (D): CA 51.218 51.218 51.459 -0.241 RESID 44 (D): CB 41.574 41.574 42.434 -0.860 RESID 44 (D): H 8.135 8.135 8.343 -0.208 RESID 45 (P): HA 4.942 4.942 4.612 0.330 RESID 45 (P): C 177.821 177.821 177.227 0.594 RESID 45 (P): CA 64.370 64.370 64.063 0.307 RESID 45 (P): CB 32.727 32.727 32.387 0.340 RESID 46 (T): N 107.971 107.971 108.392 -0.421 RESID 46 (T): HA 4.294 4.294 4.273 0.021 RESID 46 (T): C 172.614 172.614 174.060 -1.446 RESID 46 (T): CA 61.468 61.468 61.534 -0.066 RESID 46 (T): CB 69.093 69.093 69.211 -0.118 RESID 46 (T): H 7.774 7.774 7.955 -0.181 RESID 47 (N): N 119.032 119.032 122.483 -3.451 RESID 47 (N): HA 4.697 4.697 4.702 -0.005 RESID 47 (N): C 176.334 176.334 175.956 0.378 RESID 47 (N): CA 51.636 51.636 51.978 -0.342 RESID 47 (N): CB 39.596 39.596 38.902 0.694 RESID 47 (N): H 6.934 6.934 7.480 -0.546 RESID 48 (M): N 126.118 126.118 125.596 0.522 RESID 48 (M): HA 3.894 3.894 4.156 -0.262 RESID 48 (M): C 176.775 176.775 177.135 -0.360 RESID 48 (M): CA 58.860 58.860 58.918 -0.058 RESID 48 (M): CB 33.061 33.061 31.951 1.109 RESID 48 (M): H 9.810 9.810 8.036 1.774 RESID 49 (T): N 115.234 115.234 117.096 -1.862 RESID 49 (T): HA 4.011 4.011 3.974 0.037 RESID 49 (T): C 176.164 176.164 176.571 -0.407 RESID 49 (T): CA 64.980 64.980 65.947 -0.967 RESID 49 (T): CB 68.242 68.242 68.523 -0.281 RESID 49 (T): H 8.090 8.090 7.815 0.275 RESID 50 (Y): N 120.071 120.071 119.184 0.887 RESID 50 (Y): HA 4.486 4.486 4.409 0.077 RESID 50 (Y): C 177.042 177.042 177.880 -0.838 RESID 50 (Y): CA 58.458 58.458 59.266 -0.808 RESID 50 (Y): CB 35.984 35.984 37.176 -1.192 RESID 50 (Y): H 6.527 6.527 7.739 -1.212 RESID 51 (I): N 117.326 117.326 120.360 -3.034 RESID 51 (I): HA 4.126 4.126 4.393 -0.267 RESID 51 (I): C 179.150 179.150 178.276 0.874 RESID 51 (I): CA 64.224 64.224 64.016 0.207 RESID 51 (I): CB 38.432 38.432 38.256 0.176 RESID 51 (I): H 7.199 7.199 7.422 -0.223 RESID 52 (T): N 113.374 113.374 114.423 -1.049 RESID 52 (T): HA 3.858 3.858 4.000 -0.142 RESID 52 (T): C 177.878 177.878 176.585 1.293 RESID 52 (T): CA 65.977 65.977 65.999 -0.021 RESID 52 (T): CB 67.512 67.512 68.234 -0.722 RESID 52 (T): H 8.208 8.208 8.348 -0.140 RESID 53 (N): N 121.924 121.924 119.932 1.992 RESID 53 (N): HA 4.165 4.165 4.179 -0.014 RESID 53 (N): C 177.323 177.323 176.959 0.364 RESID 53 (N): CA 56.151 56.151 55.526 0.625 RESID 53 (N): CB 35.884 35.884 38.043 -2.159 RESID 53 (N): H 8.241 8.241 7.833 0.408 RESID 54 (Q): N 117.889 117.889 120.289 -2.400 RESID 54 (Q): HA 3.934 3.934 3.740 0.194 RESID 54 (Q): C 178.282 178.282 178.026 0.256 RESID 54 (Q): CA 59.963 59.963 59.023 0.941 RESID 54 (Q): CB 29.591 29.591 28.712 0.879 RESID 54 (Q): H 7.182 7.182 7.843 -0.661 RESID 55 (A): N 120.928 120.928 121.522 -0.594 RESID 55 (A): HA 4.114 4.114 4.116 -0.002 RESID 55 (A): C 179.380 179.380 179.229 0.151 RESID 55 (A): CA 55.950 55.950 55.080 0.871 RESID 55 (A): CB 19.430 19.430 18.315 1.115 RESID 55 (A): H 8.342 8.342 8.049 0.293 RESID 56 (A): N 120.262 120.262 120.346 -0.084 RESID 56 (A): HA 3.994 3.994 4.096 -0.102 RESID 56 (A): C 179.699 179.699 179.330 0.369 RESID 56 (A): CA 55.448 55.448 54.884 0.564 RESID 56 (A): CB 17.911 17.911 18.151 -0.240 RESID 56 (A): H 8.054 8.054 7.834 0.220 RESID 57 (V): N 117.872 117.872 119.208 -1.336 RESID 57 (V): HA 3.372 3.372 4.087 -0.715 RESID 57 (V): C 177.644 177.644 177.971 -0.327 RESID 57 (V): CA 67.187 67.187 65.556 1.631 RESID 57 (V): CB 30.667 30.667 31.208 -0.541 RESID 57 (V): H 7.432 7.432 7.656 -0.224 RESID 58 (Y): N 116.392 116.392 119.606 -3.214 RESID 58 (Y): HA 3.954 3.954 4.081 -0.127 RESID 58 (Y): C 177.325 177.325 178.092 -0.767 RESID 58 (Y): CA 64.370 64.370 62.008 2.362 RESID 58 (Y): CB 37.190 37.190 37.800 -0.611 RESID 58 (Y): H 7.658 7.658 7.606 0.052 RESID 59 (F): N 120.039 120.039 119.616 0.423 RESID 59 (F): HA 3.813 3.813 3.741 0.072 RESID 59 (F): C 178.548 178.548 177.178 1.370 RESID 59 (F): CA 62.070 62.070 61.596 0.474 RESID 59 (F): CB 38.693 38.693 39.328 -0.635 RESID 59 (F): H 8.591 8.591 8.617 -0.026 RESID 60 (E): N 121.020 121.020 117.942 3.078 RESID 60 (E): HA 4.034 4.034 3.893 0.141 RESID 60 (E): C 178.836 178.836 178.143 0.693 RESID 60 (E): CA 58.890 58.890 58.181 0.709 RESID 60 (E): CB 28.860 28.860 28.822 0.038 RESID 60 (E): H 8.085 8.085 7.878 0.207 RESID 61 (K): N 115.767 115.767 116.762 -0.995 RESID 61 (K): HA 4.074 4.074 3.913 0.161 RESID 61 (K): C 176.582 176.582 177.446 -0.864 RESID 61 (K): CA 57.154 57.154 57.233 -0.078 RESID 61 (K): CB 32.774 32.774 33.010 -0.236 RESID 61 (K): H 7.675 7.675 7.971 -0.296 RESID 62 (G): N 107.292 107.292 105.170 2.122 RESID 62 (G): C 172.915 172.915 174.158 -1.243 RESID 62 (G): CA 44.512 44.512 44.350 0.162 RESID 62 (G): H 7.488 7.488 7.636 -0.148 RESID 63 (D): N 120.929 120.929 123.556 -2.627 RESID 63 (D): HA 4.696 4.696 4.804 -0.108 RESID 63 (D): C 175.962 175.962 176.079 -0.117 RESID 63 (D): CA 50.920 50.920 53.030 -2.110 RESID 63 (D): CB 39.482 39.482 39.426 0.056 RESID 63 (D): H 7.865 7.865 8.128 -0.263 RESID 64 (Y): N 122.072 122.072 120.728 1.344 RESID 64 (Y): HA 3.974 3.974 4.127 -0.153 RESID 64 (Y): C 177.839 177.839 177.338 0.501 RESID 64 (Y): CA 60.908 60.908 61.714 -0.806 RESID 64 (Y): CB 36.905 36.905 37.699 -0.794 RESID 64 (Y): H 7.103 7.103 7.479 -0.376 RESID 65 (N): N 118.456 118.456 116.316 2.140 RESID 65 (N): HA 4.315 4.315 4.248 0.067 RESID 65 (N): C 177.432 177.432 177.087 0.345 RESID 65 (N): CA 56.990 56.990 56.174 0.816 RESID 65 (N): CB 38.213 38.213 38.167 0.046 RESID 65 (N): H 8.742 8.742 8.729 0.013 RESID 66 (K): N 121.459 121.459 120.658 0.801 RESID 66 (K): HA 3.884 3.884 3.921 -0.037 RESID 66 (K): C 178.193 178.193 177.709 0.484 RESID 66 (K): CA 57.756 57.756 58.077 -0.321 RESID 66 (K): CB 31.757 31.757 31.481 0.276 RESID 66 (K): H 7.619 7.619 7.659 -0.040 RESID 67 (C): N 116.063 116.063 118.930 -2.867 RESID 67 (C): HA 4.034 4.034 4.081 -0.047 RESID 67 (C): C 176.346 176.346 176.786 -0.440 RESID 67 (C): CA 62.672 62.672 62.788 -0.116 RESID 67 (C): CB 26.239 26.239 27.284 -1.045 RESID 67 (C): H 7.860 7.860 8.210 -0.350 RESID 68 (R): N 118.942 118.942 120.552 -1.610 RESID 68 (R): HA 4.183 4.183 3.842 0.341 RESID 68 (R): C 177.441 177.441 178.107 -0.666 RESID 68 (R): CA 59.337 59.337 59.005 0.332 RESID 68 (R): CB 29.733 29.733 29.229 0.504 RESID 68 (R): H 8.257 8.257 8.233 0.024 RESID 69 (E): N 119.700 119.700 119.937 -0.237 RESID 69 (E): HA 3.994 3.994 3.997 -0.003 RESID 69 (E): C 180.035 180.035 179.059 0.976 RESID 69 (E): CA 59.261 59.261 59.137 0.124 RESID 69 (E): CB 29.764 29.764 29.052 0.712 RESID 69 (E): H 7.974 7.974 7.693 0.281 RESID 70 (L): N 119.268 119.268 119.219 0.049 RESID 70 (L): HA 4.104 4.104 3.986 0.118 RESID 70 (L): C 179.038 179.038 178.939 0.099 RESID 70 (L): CA 57.555 57.555 57.678 -0.123 RESID 70 (L): CB 42.105 42.105 41.873 0.232 RESID 70 (L): H 8.078 8.078 8.336 -0.258 RESID 71 (C): N 118.150 118.150 118.933 -0.783 RESID 71 (C): HA 3.904 3.904 3.869 0.035 RESID 71 (C): C 176.670 176.670 176.592 0.078 RESID 71 (C): CA 65.758 65.758 65.203 0.556 RESID 71 (C): CB 28.359 28.359 26.950 1.409 RESID 71 (C): H 8.525 8.525 8.115 0.410 RESID 72 (E): N 118.476 118.476 119.714 -1.238 RESID 72 (E): HA 3.934 3.934 3.842 0.092 RESID 72 (E): C 179.660 179.660 178.526 1.134 RESID 72 (E): CA 60.351 60.351 59.596 0.755 RESID 72 (E): CB 29.563 29.563 29.367 0.196 RESID 72 (E): H 8.300 8.300 7.674 0.626 RESID 73 (K): N 120.889 120.889 120.429 0.460 RESID 73 (K): HA 4.205 4.205 4.017 0.188 RESID 73 (K): C 178.193 178.193 178.632 -0.439 RESID 73 (K): CA 58.232 58.232 59.210 -0.978 RESID 73 (K): CB 31.369 31.369 32.049 -0.680 RESID 73 (K): H 7.705 7.705 7.425 0.280 RESID 74 (A): N 121.229 121.229 122.250 -1.021 RESID 74 (A): HA 3.914 3.914 3.993 -0.079 RESID 74 (A): C 179.242 179.242 179.582 -0.340 RESID 74 (A): CA 55.135 55.135 55.181 -0.046 RESID 74 (A): CB 18.527 18.527 18.427 0.100 RESID 74 (A): H 8.790 8.790 8.319 0.471 RESID 75 (I): N 118.494 118.494 118.944 -0.450 RESID 75 (I): HA 3.312 3.312 3.486 -0.174 RESID 75 (I): C 176.836 176.836 177.864 -1.028 RESID 75 (I): CA 66.184 66.184 65.716 0.468 RESID 75 (I): CB 38.392 38.392 37.601 0.791 RESID 75 (I): H 8.043 8.043 8.562 -0.519 RESID 76 (E): N 119.775 119.775 120.488 -0.713 RESID 76 (E): HA 4.044 4.044 3.980 0.064 RESID 76 (E): C 179.716 179.716 179.099 0.617 RESID 76 (E): CA 59.986 59.986 59.547 0.438 RESID 76 (E): CB 29.664 29.664 29.293 0.371 RESID 76 (E): H 7.515 7.515 8.223 -0.708 RESID 77 (V): N 120.392 120.392 118.945 1.447 RESID 77 (V): HA 3.743 3.743 3.768 -0.025 RESID 77 (V): C 179.291 179.291 178.449 0.842 RESID 77 (V): CA 66.413 66.413 66.264 0.149 RESID 77 (V): CB 32.432 32.432 31.238 1.194 RESID 77 (V): H 8.211 8.211 8.402 -0.191 RESID 78 (G): N 109.996 109.996 107.471 2.525 RESID 78 (G): C 176.722 176.722 176.004 0.718 RESID 78 (G): CA 48.073 48.073 46.978 1.095 RESID 78 (G): H 9.230 9.230 8.735 0.495 RESID 79 (R): N 121.556 121.556 122.230 -0.674 RESID 79 (R): HA 4.185 4.185 4.064 0.121 RESID 79 (R): C 180.549 180.549 177.473 3.076 RESID 79 (R): CA 59.337 59.337 59.230 0.107 RESID 79 (R): CB 29.764 29.764 30.415 -0.651 RESID 79 (R): H 8.932 8.932 8.639 0.293 RESID 80 (E): N 119.918 119.918 119.450 0.468 RESID 80 (E): HA 4.155 4.155 4.121 0.034 RESID 80 (E): C 177.361 177.361 178.319 -0.958 RESID 80 (E): CA 59.103 59.103 58.856 0.247 RESID 80 (E): CB 29.867 29.867 29.571 0.296 RESID 80 (E): H 7.995 7.995 7.770 0.225 RESID 81 (N): N 114.100 114.100 116.076 -1.976 RESID 81 (N): HA 4.827 4.827 4.660 0.167 RESID 81 (N): C 173.323 173.323 174.394 -1.071 RESID 81 (N): CA 53.843 53.843 53.117 0.726 RESID 81 (N): CB 39.797 39.797 38.566 1.231 RESID 81 (N): H 7.745 7.745 7.919 -0.174 RESID 82 (R): N 116.935 116.935 113.997 2.938 RESID 82 (R): HA 4.040 4.040 4.004 0.036 RESID 82 (R): C 175.855 175.855 175.291 0.564 RESID 82 (R): CA 57.010 57.010 56.720 0.290 RESID 82 (R): CB 26.741 26.741 26.765 -0.024 RESID 82 (R): H 7.844 7.844 7.652 0.192 RESID 83 (E): N 118.693 118.693 119.098 -0.405 RESID 83 (E): HA 4.152 4.152 4.308 -0.156 RESID 83 (E): C 175.359 175.359 176.055 -0.696 RESID 83 (E): CA 56.058 56.058 55.487 0.571 RESID 83 (E): CB 30.757 30.757 31.097 -0.340 RESID 83 (E): H 8.500 8.500 8.266 0.234 RESID 84 (D): N 122.634 122.634 122.031 0.603 RESID 84 (D): HA 4.413 4.413 4.365 0.048 RESID 84 (D): C 178.282 178.282 177.230 1.052 RESID 84 (D): CA 55.170 55.170 55.259 -0.089 RESID 84 (D): CB 42.922 42.922 41.157 1.765 RESID 84 (D): H 8.688 8.688 8.537 0.151 RESID 85 (Y): N 126.492 126.492 123.996 2.496 RESID 85 (Y): HA 4.319 4.319 4.324 -0.005 RESID 85 (Y): C 177.239 177.239 176.915 0.324 RESID 85 (Y): CA 60.059 60.059 58.966 1.093 RESID 85 (Y): CB 37.482 37.482 37.782 -0.300 RESID 85 (Y): H 8.028 8.028 8.109 -0.081 RESID 86 (R): N 121.266 121.266 120.653 0.613 RESID 86 (R): HA 3.659 3.659 4.140 -0.481 RESID 86 (R): C 180.383 180.383 178.878 1.505 RESID 86 (R): CA 59.255 59.255 59.289 -0.034 RESID 86 (R): CB 29.453 29.453 29.335 0.118 RESID 86 (R): H 8.143 8.143 7.220 0.923 RESID 87 (Q): N 117.112 117.112 119.783 -2.671 RESID 87 (Q): HA 4.200 4.200 4.134 0.066 RESID 87 (Q): C 179.575 179.575 178.325 1.250 RESID 87 (Q): CA 57.661 57.661 58.410 -0.749 RESID 87 (Q): CB 28.787 28.787 27.867 0.920 RESID 87 (Q): H 7.778 7.778 8.757 -0.979 RESID 88 (I): N 121.842 121.842 120.430 1.412 RESID 88 (I): HA 3.446 3.446 3.676 -0.230 RESID 88 (I): C 178.069 178.069 177.877 0.192 RESID 88 (I): CA 64.830 64.830 65.185 -0.355 RESID 88 (I): CB 36.994 36.994 37.846 -0.852 RESID 88 (I): H 7.240 7.240 7.884 -0.644 RESID 89 (A): N 120.560 120.560 122.479 -1.919 RESID 89 (A): HA 4.355 4.355 4.399 -0.044 RESID 89 (A): C 182.001 182.001 180.181 1.820 RESID 89 (A): CA 56.408 56.408 55.606 0.802 RESID 89 (A): CB 20.312 20.312 18.412 1.900 RESID 89 (A): H 8.583 8.583 8.605 -0.022 RESID 90 (K): N 120.302 120.302 118.541 1.761 RESID 90 (K): HA 4.165 4.165 4.107 0.058 RESID 90 (K): C 178.884 178.884 178.676 0.208 RESID 90 (K): CA 59.523 59.523 58.329 1.194 RESID 90 (K): CB 32.805 32.805 31.677 1.128 RESID 90 (K): H 7.604 7.604 7.831 -0.227 RESID 91 (A): N 124.336 124.336 123.147 1.189 RESID 91 (A): HA 4.183 4.183 4.114 0.069 RESID 91 (A): C 179.770 179.770 179.544 0.226 RESID 91 (A): CA 55.520 55.520 54.830 0.690 RESID 91 (A): CB 17.816 17.816 18.078 -0.262 RESID 91 (A): H 7.595 7.595 7.876 -0.281 RESID 92 (Y): N 115.829 115.829 119.516 -3.687 RESID 92 (Y): HA 4.571 4.571 4.191 0.380 RESID 92 (Y): C 178.689 178.689 178.122 0.567 RESID 92 (Y): CA 61.813 61.813 61.720 0.093 RESID 92 (Y): CB 38.578 38.578 37.840 0.738 RESID 92 (Y): H 7.915 7.915 8.447 -0.532 RESID 93 (A): N 120.944 120.944 121.279 -0.335 RESID 93 (A): HA 4.185 4.185 4.248 -0.063 RESID 93 (A): C 178.416 178.416 179.409 -0.993 RESID 93 (A): CA 55.950 55.950 55.505 0.445 RESID 93 (A): CB 18.002 18.002 18.273 -0.270 RESID 93 (A): H 8.221 8.221 8.937 -0.716 RESID 94 (R): N 119.009 119.009 118.941 0.068 RESID 94 (R): HA 4.047 4.047 4.042 0.005 RESID 94 (R): C 179.238 179.238 178.566 0.672 RESID 94 (R): CA 59.223 59.223 59.185 0.038 RESID 94 (R): CB 27.950 27.950 30.263 -2.313 RESID 94 (R): H 7.999 7.999 7.789 0.210 RESID 95 (I): N 120.696 120.696 120.233 0.463 RESID 95 (I): HA 3.370 3.370 3.635 -0.265 RESID 95 (I): C 180.301 180.301 177.930 2.371 RESID 95 (I): CA 66.708 66.708 65.165 1.543 RESID 95 (I): CB 37.811 37.811 37.648 0.163 RESID 95 (I): H 7.833 7.833 8.536 -0.703 RESID 96 (G): N 108.871 108.871 106.659 2.212 RESID 96 (G): C 174.651 174.651 175.505 -0.854 RESID 96 (G): CA 48.910 48.910 47.076 1.834 RESID 96 (G): H 8.647 8.647 8.798 -0.151 RESID 97 (N): N 120.231 120.231 120.288 -0.057 RESID 97 (N): HA 4.859 4.859 4.959 -0.100 RESID 97 (N): C 178.056 178.056 178.134 -0.078 RESID 97 (N): CA 55.334 55.334 55.840 -0.506 RESID 97 (N): CB 37.739 37.739 39.001 -1.262 RESID 97 (N): H 9.392 9.392 8.555 0.837 RESID 98 (S): N 119.411 119.411 117.391 2.020 RESID 98 (S): HA 3.983 3.983 4.451 -0.468 RESID 98 (S): C 174.046 174.046 176.573 -2.527 RESID 98 (S): CA 62.700 62.700 62.478 0.222 RESID 98 (S): CB 62.675 62.675 63.077 -0.402 RESID 98 (S): H 8.485 8.485 8.397 0.088 RESID 99 (Y): N 121.027 121.027 122.315 -1.288 RESID 99 (Y): HA 4.385 4.385 4.377 0.008 RESID 99 (Y): C 178.606 178.606 178.167 0.439 RESID 99 (Y): CA 62.037 62.037 60.920 1.117 RESID 99 (Y): CB 37.277 37.277 37.925 -0.648 RESID 99 (Y): H 7.370 7.370 7.917 -0.547 RESID 100 (F): N 123.698 123.698 120.191 3.507 RESID 100 (F): HA 3.635 3.635 4.038 -0.403 RESID 100 (F): C 179.898 179.898 176.892 3.006 RESID 100 (F): CA 62.062 62.062 61.880 0.182 RESID 100 (F): CB 40.139 40.139 39.471 0.668 RESID 100 (F): H 9.013 9.013 8.817 0.196 RESID 101 (K): N 118.902 118.902 115.890 3.012 RESID 101 (K): HA 4.105 4.105 3.846 0.259 RESID 101 (K): C 177.609 177.609 177.700 -0.091 RESID 101 (K): CA 57.734 57.734 57.984 -0.250 RESID 101 (K): CB 31.574 31.574 31.621 -0.047 RESID 101 (K): H 8.164 8.164 8.059 0.105 RESID 102 (E): N 115.711 115.711 117.064 -1.353 RESID 102 (E): HA 4.272 4.272 4.108 0.164 RESID 102 (E): C 174.433 174.433 176.237 -1.804 RESID 102 (E): CA 56.337 56.337 56.202 0.135 RESID 102 (E): CB 31.222 31.222 30.271 0.951 RESID 102 (E): H 6.833 6.833 7.467 -0.634 RESID 103 (E): N 112.620 112.620 116.390 -3.770 RESID 103 (E): HA 2.649 2.649 3.056 -0.407 RESID 103 (E): C 174.956 174.956 174.624 0.332 RESID 103 (E): CA 57.082 57.082 57.160 -0.078 RESID 103 (E): CB 26.081 26.081 28.207 -2.127 RESID 103 (E): H 7.640 7.640 7.658 -0.018 RESID 104 (K): N 121.427 121.427 119.649 1.778 RESID 104 (K): HA 4.468 4.468 4.500 -0.032 RESID 104 (K): C 177.520 177.520 176.246 1.274 RESID 104 (K): CA 53.824 53.824 54.537 -0.713 RESID 104 (K): CB 30.922 30.922 31.832 -0.910 RESID 104 (K): H 7.772 7.772 8.056 -0.284 RESID 105 (Y): N 117.967 117.967 119.449 -1.482 RESID 105 (Y): HA 3.947 3.947 4.183 -0.236 RESID 105 (Y): C 177.255 177.255 177.897 -0.642 RESID 105 (Y): CA 62.596 62.596 61.926 0.670 RESID 105 (Y): CB 38.484 38.484 37.937 0.547 RESID 105 (Y): H 6.795 6.795 7.595 -0.800 RESID 106 (K): N 119.458 119.458 118.974 0.484 RESID 106 (K): HA 3.975 3.975 3.965 0.010 RESID 106 (K): C 179.224 179.224 178.773 0.451 RESID 106 (K): CA 60.318 60.318 59.725 0.593 RESID 106 (K): CB 31.858 31.858 31.706 0.152 RESID 106 (K): H 8.743 8.743 8.462 0.281 RESID 107 (D): N 119.634 119.634 119.278 0.356 RESID 107 (D): HA 4.195 4.195 4.375 -0.180 RESID 107 (D): C 177.520 177.520 177.782 -0.262 RESID 107 (D): CA 57.196 57.196 56.690 0.506 RESID 107 (D): CB 39.787 39.787 40.411 -0.624 RESID 107 (D): H 7.483 7.483 7.589 -0.106 RESID 108 (A): N 120.467 120.467 124.262 -3.795 RESID 108 (A): HA 4.053 4.053 4.059 -0.006 RESID 108 (A): C 177.963 177.963 179.229 -1.266 RESID 108 (A): CA 56.058 56.058 55.322 0.737 RESID 108 (A): CB 17.795 17.795 18.590 -0.795 RESID 108 (A): H 8.039 8.039 8.038 0.001 RESID 109 (I): N 116.973 116.973 117.857 -0.884 RESID 109 (I): HA 3.882 3.882 3.939 -0.057 RESID 109 (I): C 177.475 177.475 177.858 -0.383 RESID 109 (I): CA 65.947 65.947 66.109 -0.162 RESID 109 (I): CB 39.394 39.394 37.931 1.463 RESID 109 (I): H 8.305 8.305 8.569 -0.264 RESID 110 (H): N 119.014 119.014 120.553 -1.539 RESID 110 (H): HA 4.232 4.232 4.068 0.164 RESID 110 (H): C 178.494 178.494 177.053 1.441 RESID 110 (H): CA 59.968 59.968 60.499 -0.531 RESID 110 (H): CB 29.898 29.898 29.795 0.103 RESID 110 (H): H 7.644 7.644 7.582 0.062 RESID 111 (F): N 116.069 116.069 117.546 -1.477 RESID 111 (F): HA 3.947 3.947 4.249 -0.302 RESID 111 (F): C 178.919 178.919 178.086 0.833 RESID 111 (F): CA 63.889 63.889 61.540 2.349 RESID 111 (F): CB 38.742 38.742 38.841 -0.099 RESID 111 (F): H 7.731 7.731 8.112 -0.381 RESID 112 (Y): N 122.350 122.350 120.111 2.239 RESID 112 (Y): HA 4.592 4.592 4.150 0.442 RESID 112 (Y): C 178.759 178.759 178.125 0.634 RESID 112 (Y): CA 58.696 58.696 60.269 -1.573 RESID 112 (Y): CB 36.262 36.262 37.650 -1.388 RESID 112 (Y): H 9.586 9.586 8.700 0.886 RESID 113 (N): N 118.773 118.773 116.340 2.433 RESID 113 (N): HA 4.536 4.536 4.469 0.067 RESID 113 (N): C 179.016 179.016 177.728 1.288 RESID 113 (N): CA 56.710 56.710 56.089 0.621 RESID 113 (N): CB 37.532 37.532 38.203 -0.671 RESID 113 (N): H 8.939 8.939 8.422 0.517 RESID 114 (K): N 121.153 121.153 118.807 2.346 RESID 114 (K): HA 3.761 3.761 3.787 -0.026 RESID 114 (K): C 178.601 178.601 177.834 0.767 RESID 114 (K): CA 59.409 59.409 58.111 1.298 RESID 114 (K): CB 30.541 30.541 31.299 -0.757 RESID 114 (K): H 7.343 7.343 7.703 -0.360 RESID 115 (S): N 112.124 112.124 116.167 -4.043 RESID 115 (S): HA 4.208 4.208 4.340 -0.132 RESID 115 (S): C 176.635 176.635 176.115 0.520 RESID 115 (S): CA 62.616 62.616 61.550 1.066 RESID 115 (S): CB 63.713 63.713 63.086 0.627 RESID 115 (S): H 8.017 8.017 7.825 0.192 RESID 116 (L): N 117.778 117.778 120.696 -2.918 RESID 116 (L): HA 4.151 4.151 4.065 0.086 RESID 116 (L): C 178.034 178.034 178.503 -0.469 RESID 116 (L): CA 57.010 57.010 57.065 -0.055 RESID 116 (L): CB 42.114 42.114 40.745 1.369 RESID 116 (L): H 8.741 8.741 8.161 0.580 RESID 117 (A): N 119.035 119.035 120.462 -1.427 RESID 117 (A): HA 4.049 4.049 4.049 -0.000 RESID 117 (A): C 179.291 179.291 179.360 -0.069 RESID 117 (A): CA 54.031 54.031 54.358 -0.327 RESID 117 (A): CB 18.189 18.189 18.483 -0.294 RESID 117 (A): H 7.657 7.657 7.524 0.133 RESID 118 (E): N 116.735 116.735 117.452 -0.717 RESID 118 (E): HA 4.352 4.352 4.271 0.081 RESID 118 (E): C 176.847 176.847 177.152 -0.305 RESID 118 (E): CA 57.641 57.641 57.655 -0.014 RESID 118 (E): CB 30.395 30.395 31.163 -0.767 RESID 118 (E): H 7.318 7.318 7.652 -0.334 RESID 119 (H): N 117.007 117.007 119.189 -2.182 RESID 119 (H): HA 4.792 4.792 4.856 -0.064 RESID 119 (H): C 172.886 172.886 173.570 -0.684 RESID 119 (H): CA 55.779 55.779 54.365 1.414 RESID 119 (H): CB 33.689 33.689 31.702 1.987 RESID 119 (H): H 8.399 8.399 8.719 -0.320 RESID 120 (R): N 130.659 130.659 128.107 2.552 RESID 120 (R): HA 4.152 4.152 4.261 -0.109 RESID 120 (R): C 175.063 175.063 175.352 -0.289 RESID 120 (R): CA 57.827 57.827 57.070 0.757 RESID 120 (R): CB 29.737 29.737 29.723 0.014 RESID 120 (R): H 8.806 8.806 8.905 -0.099 RESID 121 (T): N 113.999 113.999 118.678 -4.679 RESID 121 (T): HA 4.787 4.787 4.765 0.022 RESID 121 (T): C 173.217 173.217 173.687 -0.470 RESID 121 (T): CA 57.638 57.638 58.061 -0.423 RESID 121 (T): CB 70.679 70.679 70.967 -0.288 RESID 121 (T): H 6.599 6.599 7.871 -1.272 RESID 122 (P): HA 4.256 4.256 4.042 0.214 RESID 122 (P): CA 64.809 64.809 65.272 -0.463 RESID 122 (P): CB 31.760 31.760 31.709 0.051 RESID 123 (D): N 115.898 115.898 118.840 -2.942 RESID 123 (D): HA 4.292 4.292 4.346 -0.054 RESID 123 (D): C 178.477 178.477 178.615 -0.138 RESID 123 (D): CA 56.844 56.844 57.816 -0.972 RESID 123 (D): CB 40.159 40.159 40.258 -0.099 RESID 123 (D): H 8.642 8.642 8.819 -0.177 RESID 124 (V): N 119.650 119.650 119.466 0.184 RESID 124 (V): HA 3.332 3.332 3.478 -0.146 RESID 124 (V): C 177.166 177.166 177.354 -0.188 RESID 124 (V): CA 66.133 66.133 65.366 0.767 RESID 124 (V): CB 31.129 31.129 31.484 -0.355 RESID 124 (V): H 7.045 7.045 7.290 -0.245 RESID 125 (L): N 121.626 121.626 121.545 0.081 RESID 125 (L): HA 3.927 3.927 3.865 0.062 RESID 125 (L): C 178.548 178.548 178.076 0.472 RESID 125 (L): CA 58.671 58.671 58.466 0.205 RESID 125 (L): CB 41.866 41.866 41.715 0.151 RESID 125 (L): H 7.547 7.547 8.101 -0.554 RESID 126 (K): N 117.377 117.377 119.583 -2.206 RESID 126 (K): HA 4.014 4.014 3.805 0.209 RESID 126 (K): C 179.345 179.345 178.734 0.611 RESID 126 (K): CA 59.462 59.462 59.871 -0.409 RESID 126 (K): CB 32.367 32.367 32.173 0.194 RESID 126 (K): H 7.795 7.795 8.329 -0.534 RESID 127 (K): N 119.985 119.985 119.066 0.919 RESID 127 (K): HA 3.903 3.903 3.729 0.174 RESID 127 (K): C 177.910 177.910 178.368 -0.458 RESID 127 (K): CA 58.127 58.127 58.641 -0.514 RESID 127 (K): CB 31.595 31.595 31.322 0.273 RESID 127 (K): H 7.342 7.342 7.948 -0.606 RESID 128 (C): N 119.772 119.772 119.495 0.277 RESID 128 (C): HA 4.071 4.071 4.096 -0.025 RESID 128 (C): C 176.718 176.718 176.608 0.110 RESID 128 (C): CA 63.133 63.133 62.612 0.521 RESID 128 (C): CB 26.288 26.288 26.430 -0.142 RESID 128 (C): H 8.271 8.271 8.047 0.224 RESID 129 (Q): N 117.454 117.454 118.733 -1.279 RESID 129 (Q): HA 4.163 4.163 3.889 0.274 RESID 129 (Q): C 179.492 179.492 178.360 1.132 RESID 129 (Q): CA 59.037 59.037 59.161 -0.124 RESID 129 (Q): CB 28.057 28.057 28.459 -0.402 RESID 129 (Q): H 8.277 8.277 8.281 -0.004 RESID 130 (Q): N 120.672 120.672 119.886 0.786 RESID 130 (Q): HA 4.124 4.124 4.061 0.063 RESID 130 (Q): C 178.388 178.388 178.210 0.178 RESID 130 (Q): CA 59.130 59.130 58.631 0.499 RESID 130 (Q): CB 28.336 28.336 28.211 0.125 RESID 130 (Q): H 8.209 8.209 7.945 0.264 RESID 131 (A): N 121.550 121.550 121.735 -0.185 RESID 131 (A): HA 4.022 4.022 4.090 -0.068 RESID 131 (A): C 178.280 178.280 179.443 -1.163 RESID 131 (A): CA 55.499 55.499 55.708 -0.209 RESID 131 (A): CB 18.589 18.589 18.913 -0.324 RESID 131 (A): H 8.488 8.488 8.485 0.003 RESID 132 (E): N 116.853 116.853 117.813 -0.960 RESID 132 (E): HA 3.882 3.882 4.035 -0.153 RESID 132 (E): C 178.937 178.937 179.030 -0.093 RESID 132 (E): CA 59.803 59.803 59.235 0.568 RESID 132 (E): CB 30.321 30.321 29.412 0.909 RESID 132 (E): H 8.516 8.516 8.057 0.459 RESID 133 (K): N 120.138 120.138 118.708 1.430 RESID 133 (K): HA 3.994 3.994 4.151 -0.157 RESID 133 (K): C 178.618 178.618 178.922 -0.304 RESID 133 (K): CA 59.503 59.503 58.791 0.712 RESID 133 (K): CB 32.412 32.412 32.357 0.055 RESID 133 (K): H 7.867 7.867 7.787 0.080 RESID 134 (I): N 119.746 119.746 121.586 -1.840 RESID 134 (I): HA 3.612 3.612 3.587 0.025 RESID 134 (I): C 178.884 178.884 177.737 1.147 RESID 134 (I): CA 64.902 64.902 64.952 -0.050 RESID 134 (I): CB 38.204 38.204 37.704 0.500 RESID 134 (I): H 7.747 7.747 8.175 -0.428 RESID 135 (L): N 119.242 119.242 119.333 -0.091 RESID 135 (L): HA 4.007 4.007 3.856 0.151 RESID 135 (L): C 179.471 179.471 178.580 0.891 RESID 135 (L): CA 57.661 57.661 57.742 -0.081 RESID 135 (L): CB 42.304 42.304 41.689 0.615 RESID 135 (L): H 7.735 7.735 8.131 -0.396 RESID 136 (K): N 117.964 117.964 119.078 -1.114 RESID 136 (K): HA 4.161 4.161 4.021 0.140 RESID 136 (K): C 178.246 178.246 178.022 0.224 RESID 136 (K): CA 58.119 58.119 58.885 -0.766 RESID 136 (K): CB 32.440 32.440 32.205 0.235 RESID 136 (K): H 7.810 7.810 7.664 0.146 RESID 137 (E): N 117.818 117.818 117.940 -0.122 RESID 137 (E): HA 4.245 4.245 4.156 0.089 RESID 137 (E): C 177.095 177.095 177.500 -0.405 RESID 137 (E): CA 57.482 57.482 58.039 -0.557 RESID 137 (E): CB 29.640 29.640 28.950 0.690 RESID 137 (E): H 7.793 7.793 7.605 0.188 RESID 138 (Q): N 118.229 118.229 116.716 1.513 RESID 138 (Q): HA 4.403 4.403 4.247 0.156 RESID 138 (Q): C 175.413 175.413 175.962 -0.549 RESID 138 (Q): CA 55.986 55.986 56.792 -0.806 RESID 138 (Q): CB 29.498 29.498 28.968 0.530 RESID 138 (Q): H 7.737 7.737 7.678 0.059 N HA C CA CB H RESID 11 (K): -0.592 0.043 0.341 0.544 0.638 -0.841 RESID 12 (K): 0.141 0.037 0.533 0.494 0.743 0.287 RESID 13 (Q): 0.743 0.029 0.470 0.319 -0.042 0.759 RESID 14 (A): -0.540 -0.109 -0.569 0.528 0.716 -0.249 RESID 15 (L): -2.954 0.004 1.170 0.232 1.137 -0.098 RESID 16 (K): -0.290 -0.025 0.480 -0.318 -0.357 -0.053 RESID 17 (E): -0.335 -0.016 0.149 0.517 -0.329 -0.257 RESID 18 (K): -0.464 0.033 -0.570 0.224 -1.339 0.364 RESID 19 (E): 0.085 0.116 0.399 0.040 -0.251 -0.258 RESID 20 (L): 0.371 0.030 2.208 0.358 -0.415 -0.405 RESID 21 (G): 1.924 ----- -1.161 1.328 ----- 0.292 RESID 22 (N): 1.296 0.181 0.844 -0.688 -1.244 0.937 RESID 23 (D): 1.315 0.017 1.220 0.957 0.091 0.045 RESID 24 (A): 0.978 0.144 0.195 0.906 -1.364 -0.040 RESID 25 (Y): 1.835 -0.143 1.841 -0.254 0.512 0.578 RESID 26 (K): 3.287 -0.179 1.137 1.292 -0.097 0.578 RESID 27 (K): -0.562 -0.096 -0.001 0.634 -0.064 -0.190 RESID 28 (K): -1.632 0.030 -0.564 -0.496 -1.977 0.291 RESID 29 (D): -0.451 0.102 0.977 -1.491 -1.514 0.205 RESID 30 (F): 0.259 0.054 0.195 -2.390 -1.267 -0.264 RESID 31 (D): 0.161 0.071 0.599 -0.553 -0.205 -0.086 RESID 32 (T): 1.851 -0.269 -0.371 -0.255 -1.567 -0.620 RESID 33 (A): -2.791 -0.303 -1.348 1.028 -0.453 -0.521 RESID 34 (L): -3.693 -0.256 -0.836 0.852 0.782 -0.556 RESID 35 (K): -2.097 0.115 1.344 0.342 -0.054 -0.831 RESID 36 (H): -0.688 -0.036 0.027 0.456 -1.889 -0.217 RESID 37 (Y): -2.047 0.372 0.181 -2.595 -0.259 0.061 RESID 38 (D): 1.125 0.080 0.206 0.259 -0.054 0.462 RESID 39 (K): -0.428 0.158 -0.115 -0.718 -0.929 -0.368 RESID 40 (A): 1.185 -0.199 -1.398 0.612 -1.510 -0.186 RESID 41 (K): -3.131 -0.268 -0.723 -0.312 -0.466 -0.047 RESID 42 (E): -1.395 -0.227 0.747 0.033 0.345 -0.193 RESID 43 (L): -0.325 -0.056 0.612 -0.580 0.668 0.167 RESID 44 (D): -1.057 0.018 -1.103 -0.241 -0.860 -0.208 RESID 45 (P): ----- 0.330 0.594 0.307 0.340 ----- RESID 46 (T): -0.421 0.021 -1.446 -0.066 -0.118 -0.181 RESID 47 (N): -3.451 -0.005 0.378 -0.342 0.694 -0.546 RESID 48 (M): 0.522 -0.262 -0.360 -0.058 1.109 1.774 RESID 49 (T): -1.862 0.037 -0.407 -0.967 -0.281 0.275 RESID 50 (Y): 0.887 0.077 -0.838 -0.808 -1.192 -1.212 RESID 51 (I): -3.034 -0.267 0.874 0.207 0.176 -0.223 RESID 52 (T): -1.049 -0.142 1.293 -0.021 -0.722 -0.140 RESID 53 (N): 1.992 -0.014 0.364 0.625 -2.159 0.408 RESID 54 (Q): -2.400 0.194 0.256 0.941 0.879 -0.661 RESID 55 (A): -0.594 -0.002 0.151 0.871 1.115 0.293 RESID 56 (A): -0.084 -0.102 0.369 0.564 -0.240 0.220 RESID 57 (V): -1.336 -0.715 -0.327 1.631 -0.541 -0.224 RESID 58 (Y): -3.214 -0.127 -0.767 2.362 -0.611 0.052 RESID 59 (F): 0.423 0.072 1.370 0.474 -0.635 -0.026 RESID 60 (E): 3.078 0.141 0.693 0.709 0.038 0.207 RESID 61 (K): -0.995 0.161 -0.864 -0.078 -0.236 -0.296 RESID 62 (G): 2.122 ----- -1.243 0.162 ----- -0.148 RESID 63 (D): -2.627 -0.108 -0.117 -2.110 0.056 -0.263 RESID 64 (Y): 1.344 -0.153 0.501 -0.806 -0.794 -0.376 RESID 65 (N): 2.140 0.067 0.345 0.816 0.046 0.013 RESID 66 (K): 0.801 -0.037 0.484 -0.321 0.276 -0.040 RESID 67 (C): -2.867 -0.047 -0.440 -0.116 -1.045 -0.350 RESID 68 (R): -1.610 0.341 -0.666 0.332 0.504 0.024 RESID 69 (E): -0.237 -0.003 0.976 0.124 0.712 0.281 RESID 70 (L): 0.049 0.118 0.099 -0.123 0.232 -0.258 RESID 71 (C): -0.783 0.035 0.078 0.556 1.409 0.410 RESID 72 (E): -1.238 0.092 1.134 0.755 0.196 0.626 RESID 73 (K): 0.460 0.188 -0.439 -0.978 -0.680 0.280 RESID 74 (A): -1.021 -0.079 -0.340 -0.046 0.100 0.471 RESID 75 (I): -0.450 -0.174 -1.028 0.468 0.791 -0.519 RESID 76 (E): -0.713 0.064 0.617 0.438 0.371 -0.708 RESID 77 (V): 1.447 -0.025 0.842 0.149 1.194 -0.191 RESID 78 (G): 2.525 ----- 0.718 1.095 ----- 0.495 RESID 79 (R): -0.674 0.121 3.076 0.107 -0.651 0.293 RESID 80 (E): 0.468 0.034 -0.958 0.247 0.296 0.225 RESID 81 (N): -1.976 0.167 -1.071 0.726 1.231 -0.174 RESID 82 (R): 2.938 0.036 0.564 0.290 -0.024 0.192 RESID 83 (E): -0.405 -0.156 -0.696 0.571 -0.340 0.234 RESID 84 (D): 0.603 0.048 1.052 -0.089 1.765 0.151 RESID 85 (Y): 2.496 -0.005 0.324 1.093 -0.300 -0.081 RESID 86 (R): 0.613 -0.481 1.505 -0.034 0.118 0.923 RESID 87 (Q): -2.671 0.066 1.250 -0.749 0.920 -0.979 RESID 88 (I): 1.412 -0.230 0.192 -0.355 -0.852 -0.644 RESID 89 (A): -1.919 -0.044 1.820 0.802 1.900 -0.022 RESID 90 (K): 1.761 0.058 0.208 1.194 1.128 -0.227 RESID 91 (A): 1.189 0.069 0.226 0.690 -0.262 -0.281 RESID 92 (Y): -3.687 0.380 0.567 0.093 0.738 -0.532 RESID 93 (A): -0.335 -0.063 -0.993 0.445 -0.270 -0.716 RESID 94 (R): 0.068 0.005 0.672 0.038 -2.313 0.210 RESID 95 (I): 0.463 -0.265 2.371 1.543 0.163 -0.703 RESID 96 (G): 2.212 ----- -0.854 1.834 ----- -0.151 RESID 97 (N): -0.057 -0.100 -0.078 -0.506 -1.262 0.837 RESID 98 (S): 2.020 -0.468 -2.527 0.222 -0.402 0.088 RESID 99 (Y): -1.288 0.008 0.439 1.117 -0.648 -0.547 RESID 100 (F): 3.507 -0.403 3.006 0.182 0.668 0.196 RESID 101 (K): 3.012 0.259 -0.091 -0.250 -0.047 0.105 RESID 102 (E): -1.353 0.164 -1.804 0.135 0.951 -0.634 RESID 103 (E): -3.770 -0.407 0.332 -0.078 -2.127 -0.018 RESID 104 (K): 1.778 -0.032 1.274 -0.713 -0.910 -0.284 RESID 105 (Y): -1.482 -0.236 -0.642 0.670 0.547 -0.800 RESID 106 (K): 0.484 0.010 0.451 0.593 0.152 0.281 RESID 107 (D): 0.356 -0.180 -0.262 0.506 -0.624 -0.106 RESID 108 (A): -3.795 -0.006 -1.266 0.737 -0.795 0.001 RESID 109 (I): -0.884 -0.057 -0.383 -0.162 1.463 -0.264 RESID 110 (H): -1.539 0.164 1.441 -0.531 0.103 0.062 RESID 111 (F): -1.477 -0.302 0.833 2.349 -0.099 -0.381 RESID 112 (Y): 2.239 0.442 0.634 -1.573 -1.388 0.886 RESID 113 (N): 2.433 0.067 1.288 0.621 -0.671 0.517 RESID 114 (K): 2.346 -0.026 0.767 1.298 -0.757 -0.360 RESID 115 (S): -4.043 -0.132 0.520 1.066 0.627 0.192 RESID 116 (L): -2.918 0.086 -0.469 -0.055 1.369 0.580 RESID 117 (A): -1.427 -0.000 -0.069 -0.327 -0.294 0.133 RESID 118 (E): -0.717 0.081 -0.305 -0.014 -0.767 -0.334 RESID 119 (H): -2.182 -0.064 -0.684 1.414 1.987 -0.320 RESID 120 (R): 2.552 -0.109 -0.289 0.757 0.014 -0.099 RESID 121 (T): -4.679 0.022 -0.470 -0.423 -0.288 -1.272 RESID 122 (P): ----- 0.214 ----- -0.463 0.051 ----- RESID 123 (D): -2.942 -0.054 -0.138 -0.972 -0.099 -0.177 RESID 124 (V): 0.184 -0.146 -0.188 0.767 -0.355 -0.245 RESID 125 (L): 0.081 0.062 0.472 0.205 0.151 -0.554 RESID 126 (K): -2.206 0.209 0.611 -0.409 0.194 -0.534 RESID 127 (K): 0.919 0.174 -0.458 -0.514 0.273 -0.606 RESID 128 (C): 0.277 -0.025 0.110 0.521 -0.142 0.224 RESID 129 (Q): -1.279 0.274 1.132 -0.124 -0.402 -0.004 RESID 130 (Q): 0.786 0.063 0.178 0.499 0.125 0.264 RESID 131 (A): -0.185 -0.068 -1.163 -0.209 -0.324 0.003 RESID 132 (E): -0.960 -0.153 -0.093 0.568 0.909 0.459 RESID 133 (K): 1.430 -0.157 -0.304 0.712 0.055 0.080 RESID 134 (I): -1.840 0.025 1.147 -0.050 0.500 -0.428 RESID 135 (L): -0.091 0.151 0.891 -0.081 0.615 -0.396 RESID 136 (K): -1.114 0.140 0.224 -0.766 0.235 0.146 RESID 137 (E): -0.122 0.089 -0.405 -0.557 0.690 0.188 RESID 138 (Q): 1.513 0.156 -0.549 -0.806 0.530 0.059 DATA CS_STAT_INFO N RMS: 1.849 ppm Count: 127 Average Difference: 0.309 +/- 1.830 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 133 Average Difference: 0.006 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.928 ppm Count: 128 Average Difference: -0.176 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 129 Average Difference: -0.176 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 0.862 ppm Count: 125 Average Difference: 0.084 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 127 Average Difference: 0.060 +/- 0.452 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 120.215 -2.512 RESID 10 (N): HA 4.524 4.524 4.629 -0.105 RESID 10 (N): C 177.151 177.151 176.683 0.468 RESID 10 (N): CA 56.552 56.552 54.434 2.118 RESID 10 (N): CB 36.901 36.901 38.671 -1.770 RESID 10 (N): H 8.639 8.639 8.779 -0.140 RESID 11 (K): N 119.205 119.205 120.648 -1.443 RESID 11 (K): HA 4.059 4.059 3.995 0.064 RESID 11 (K): C 178.916 178.916 178.452 0.464 RESID 11 (K): CA 60.061 60.061 59.857 0.204 RESID 11 (K): CB 32.691 32.691 32.040 0.651 RESID 11 (K): H 7.559 7.559 8.481 -0.922 RESID 12 (K): N 119.881 119.881 118.918 0.963 RESID 12 (K): HA 4.055 4.055 3.977 0.078 RESID 12 (K): C 179.607 179.607 178.866 0.741 RESID 12 (K): CA 59.430 59.430 59.904 -0.474 RESID 12 (K): CB 32.412 32.412 32.006 0.406 RESID 12 (K): H 7.907 7.907 8.240 -0.333 RESID 13 (Q): N 119.409 119.409 118.687 0.722 RESID 13 (Q): HA 4.104 4.104 4.071 0.033 RESID 13 (Q): C 178.532 178.532 177.782 0.750 RESID 13 (Q): CA 58.458 58.458 58.454 0.004 RESID 13 (Q): CB 28.259 28.259 28.579 -0.320 RESID 13 (Q): H 8.338 8.338 7.820 0.518 RESID 14 (A): N 123.211 123.211 123.761 -0.550 RESID 14 (A): HA 3.772 3.772 3.855 -0.083 RESID 14 (A): C 178.458 178.458 179.078 -0.620 RESID 14 (A): CA 55.800 55.800 55.274 0.526 RESID 14 (A): CB 18.915 18.915 18.211 0.704 RESID 14 (A): H 8.327 8.327 8.235 0.092 RESID 15 (L): N 117.307 117.307 119.604 -2.297 RESID 15 (L): HA 4.165 4.165 4.131 0.034 RESID 15 (L): C 179.730 179.730 178.996 0.734 RESID 15 (L): CA 57.941 57.941 57.549 0.392 RESID 15 (L): CB 42.085 42.085 40.439 1.646 RESID 15 (L): H 7.655 7.655 7.781 -0.126 RESID 16 (K): N 119.952 119.952 120.528 -0.576 RESID 16 (K): HA 4.111 4.111 3.893 0.218 RESID 16 (K): C 179.415 179.415 178.782 0.633 RESID 16 (K): CA 58.944 58.944 59.666 -0.723 RESID 16 (K): CB 31.595 31.595 32.228 -0.633 RESID 16 (K): H 7.367 7.367 7.452 -0.085 RESID 17 (E): N 119.005 119.005 118.781 0.224 RESID 17 (E): HA 3.975 3.975 4.018 -0.043 RESID 17 (E): C 179.079 179.079 178.907 0.172 RESID 17 (E): CA 59.337 59.337 58.639 0.698 RESID 17 (E): CB 28.601 28.601 29.062 -0.461 RESID 17 (E): H 7.980 7.980 8.212 -0.232 RESID 18 (K): N 120.489 120.489 121.008 -0.519 RESID 18 (K): HA 3.783 3.783 3.887 -0.104 RESID 18 (K): C 178.069 178.069 178.734 -0.665 RESID 18 (K): CA 60.251 60.251 59.968 0.283 RESID 18 (K): CB 31.055 31.055 32.503 -1.448 RESID 18 (K): H 8.613 8.613 8.258 0.355 RESID 19 (E): N 119.479 119.479 120.072 -0.593 RESID 19 (E): HA 4.087 4.087 3.975 0.112 RESID 19 (E): C 179.398 179.398 178.927 0.471 RESID 19 (E): CA 59.448 59.448 59.604 -0.156 RESID 19 (E): CB 29.267 29.267 29.604 -0.337 RESID 19 (E): H 7.922 7.922 8.223 -0.301 RESID 20 (L): N 120.554 120.554 120.104 0.450 RESID 20 (L): HA 3.904 3.904 3.838 0.066 RESID 20 (L): C 181.275 181.275 179.171 2.104 RESID 20 (L): CA 57.742 57.742 57.651 0.091 RESID 20 (L): CB 40.112 40.112 40.443 -0.331 RESID 20 (L): H 7.863 7.863 8.596 -0.733 RESID 21 (G): N 109.231 109.231 106.519 2.712 RESID 21 (G): C 174.385 174.385 175.486 -1.101 RESID 21 (G): CA 48.076 48.076 46.684 1.392 RESID 21 (G): H 8.665 8.665 8.349 0.316 RESID 22 (N): N 122.002 122.002 120.636 1.366 RESID 22 (N): HA 4.626 4.626 4.445 0.181 RESID 22 (N): C 177.991 177.991 177.076 0.915 RESID 22 (N): CA 55.520 55.520 55.907 -0.387 RESID 22 (N): CB 37.460 37.460 38.758 -1.298 RESID 22 (N): H 9.024 9.024 8.032 0.992 RESID 23 (D): N 121.793 121.793 120.646 1.147 RESID 23 (D): HA 4.415 4.415 4.401 0.014 RESID 23 (D): C 178.140 178.140 177.446 0.694 RESID 23 (D): CA 57.755 57.755 57.237 0.518 RESID 23 (D): CB 40.997 40.997 40.980 0.017 RESID 23 (D): H 8.195 8.195 8.303 -0.108 RESID 24 (A): N 121.170 121.170 121.157 0.013 RESID 24 (A): HA 4.195 4.195 4.032 0.163 RESID 24 (A): C 179.327 179.327 178.957 0.370 RESID 24 (A): CA 55.091 55.091 54.635 0.456 RESID 24 (A): CB 17.389 17.389 18.679 -1.290 RESID 24 (A): H 7.467 7.467 7.576 -0.109 RESID 25 (Y): N 121.325 121.325 120.028 1.297 RESID 25 (Y): HA 3.831 3.831 4.247 -0.416 RESID 25 (Y): C 179.867 179.867 178.280 1.587 RESID 25 (Y): CA 61.572 61.572 61.819 -0.247 RESID 25 (Y): CB 39.214 39.214 38.709 0.505 RESID 25 (Y): H 9.096 9.096 8.605 0.491 RESID 26 (K): N 120.929 120.929 116.584 4.345 RESID 26 (K): HA 3.994 3.994 4.088 -0.094 RESID 26 (K): C 177.839 177.839 177.216 0.623 RESID 26 (K): CA 59.247 59.247 58.117 1.130 RESID 26 (K): CB 32.440 32.440 32.315 0.125 RESID 26 (K): H 8.366 8.366 8.046 0.320 RESID 27 (K): N 117.106 117.106 116.856 0.250 RESID 27 (K): HA 4.232 4.232 4.325 -0.093 RESID 27 (K): C 175.324 175.324 175.599 -0.275 RESID 27 (K): CA 56.265 56.265 55.404 0.861 RESID 27 (K): CB 32.526 32.526 32.617 -0.091 RESID 27 (K): H 7.177 7.177 7.408 -0.231 RESID 28 (K): N 113.543 113.543 115.488 -1.945 RESID 28 (K): HA 2.681 2.681 2.940 -0.259 RESID 28 (K): C 174.474 174.474 174.961 -0.487 RESID 28 (K): CA 56.903 56.903 56.762 0.141 RESID 28 (K): CB 28.111 28.111 29.513 -1.402 RESID 28 (K): H 7.723 7.723 7.559 0.164 RESID 29 (D): N 119.251 119.251 120.034 -0.783 RESID 29 (D): HA 4.797 4.797 4.555 0.242 RESID 29 (D): C 177.042 177.042 176.219 0.823 RESID 29 (D): CA 51.142 51.142 52.282 -1.140 RESID 29 (D): CB 38.331 38.331 39.280 -0.949 RESID 29 (D): H 7.992 7.992 7.968 0.024 RESID 30 (F): N 120.112 120.112 121.079 -0.967 RESID 30 (F): HA 4.255 4.255 4.141 0.114 RESID 30 (F): C 177.308 177.308 177.223 0.085 RESID 30 (F): CA 60.132 60.132 61.706 -1.574 RESID 30 (F): CB 37.682 37.682 38.247 -0.565 RESID 30 (F): H 7.265 7.265 7.533 -0.268 RESID 31 (D): N 119.332 119.332 117.898 1.434 RESID 31 (D): HA 4.466 4.466 4.331 0.135 RESID 31 (D): C 179.221 179.221 178.616 0.605 RESID 31 (D): CA 57.756 57.756 57.344 0.412 RESID 31 (D): CB 39.998 39.998 39.698 0.300 RESID 31 (D): H 8.665 8.665 8.818 -0.153 RESID 32 (T): N 118.678 118.678 117.268 1.410 RESID 32 (T): HA 3.793 3.793 4.030 -0.237 RESID 32 (T): C 175.714 175.714 176.376 -0.662 RESID 32 (T): CA 65.831 65.831 65.853 -0.022 RESID 32 (T): CB 67.220 67.220 68.873 -1.653 RESID 32 (T): H 7.344 7.344 7.579 -0.235 RESID 33 (A): N 123.065 123.065 126.032 -2.967 RESID 33 (A): HA 3.894 3.894 4.196 -0.302 RESID 33 (A): C 178.029 178.029 179.459 -1.430 RESID 33 (A): CA 56.260 56.260 55.313 0.947 RESID 33 (A): CB 18.047 18.047 18.512 -0.465 RESID 33 (A): H 8.030 8.030 8.719 -0.689 RESID 34 (L): N 114.841 114.841 118.757 -3.916 RESID 34 (L): HA 3.999 3.999 4.268 -0.269 RESID 34 (L): C 178.161 178.161 178.931 -0.770 RESID 34 (L): CA 58.525 58.525 57.980 0.545 RESID 34 (L): CB 42.114 42.114 41.327 0.787 RESID 34 (L): H 8.137 8.137 8.811 -0.674 RESID 35 (K): N 118.138 118.138 119.815 -1.677 RESID 35 (K): HA 4.054 4.054 3.956 0.098 RESID 35 (K): C 180.071 180.071 178.890 1.181 RESID 35 (K): CA 59.562 59.562 59.103 0.459 RESID 35 (K): CB 31.857 31.857 31.893 -0.036 RESID 35 (K): H 7.282 7.282 8.015 -0.733 RESID 36 (H): N 118.114 118.114 118.917 -0.803 RESID 36 (H): HA 4.476 4.476 4.530 -0.054 RESID 36 (H): C 177.998 177.998 177.908 0.090 RESID 36 (H): CA 59.763 59.763 59.317 0.446 RESID 36 (H): CB 28.203 28.203 30.112 -1.909 RESID 36 (H): H 7.441 7.441 7.667 -0.226 RESID 37 (Y): N 118.564 118.564 120.807 -2.243 RESID 37 (Y): HA 4.526 4.526 4.121 0.405 RESID 37 (Y): C 178.102 178.102 177.976 0.126 RESID 37 (Y): CA 58.850 58.850 61.453 -2.603 RESID 37 (Y): CB 37.550 37.550 37.842 -0.292 RESID 37 (Y): H 8.687 8.687 8.598 0.089 RESID 38 (D): N 119.837 119.837 118.209 1.628 RESID 38 (D): HA 4.466 4.466 4.334 0.132 RESID 38 (D): C 178.674 178.674 178.307 0.367 RESID 38 (D): CA 57.648 57.648 57.333 0.315 RESID 38 (D): CB 40.916 40.916 40.828 0.088 RESID 38 (D): H 8.889 8.889 8.679 0.210 RESID 39 (K): N 120.361 120.361 119.922 0.439 RESID 39 (K): HA 4.135 4.135 3.974 0.161 RESID 39 (K): C 178.441 178.441 178.696 -0.255 RESID 39 (K): CA 58.144 58.144 58.749 -0.605 RESID 39 (K): CB 31.169 31.169 32.030 -0.861 RESID 39 (K): H 7.491 7.491 7.648 -0.157 RESID 40 (A): N 121.644 121.644 120.092 1.552 RESID 40 (A): HA 3.651 3.651 3.804 -0.153 RESID 40 (A): C 177.643 177.643 178.760 -1.117 RESID 40 (A): CA 55.836 55.836 55.305 0.531 RESID 40 (A): CB 16.420 16.420 17.909 -1.489 RESID 40 (A): H 8.268 8.268 8.374 -0.106 RESID 41 (K): N 116.080 116.080 117.799 -1.719 RESID 41 (K): HA 4.185 4.185 4.484 -0.299 RESID 41 (K): C 177.820 177.820 177.688 0.132 RESID 41 (K): CA 58.598 58.598 58.536 0.062 RESID 41 (K): CB 32.158 32.158 32.499 -0.341 RESID 41 (K): H 7.843 7.843 7.398 0.445 RESID 42 (E): N 117.455 117.455 117.264 0.191 RESID 42 (E): HA 3.964 3.964 4.272 -0.308 RESID 42 (E): C 179.200 179.200 178.132 1.068 RESID 42 (E): CA 58.659 58.659 57.732 0.927 RESID 42 (E): CB 30.102 30.102 29.682 0.420 RESID 42 (E): H 7.648 7.648 7.810 -0.162 RESID 43 (L): N 118.635 118.635 119.384 -0.749 RESID 43 (L): HA 4.155 4.155 4.310 -0.155 RESID 43 (L): C 177.325 177.325 176.964 0.361 RESID 43 (L): CA 56.839 56.839 56.672 0.167 RESID 43 (L): CB 43.710 43.710 43.395 0.315 RESID 43 (L): H 7.896 7.896 7.631 0.265 RESID 44 (D): N 115.803 115.803 116.872 -1.069 RESID 44 (D): HA 5.126 5.126 5.018 0.108 RESID 44 (D): C 173.760 173.760 175.266 -1.506 RESID 44 (D): CA 51.218 51.218 51.544 -0.327 RESID 44 (D): CB 41.574 41.574 42.672 -1.098 RESID 44 (D): H 8.135 8.135 8.277 -0.142 RESID 45 (P): HA 4.942 4.942 4.547 0.395 RESID 45 (P): C 177.821 177.821 176.630 1.191 RESID 45 (P): CA 64.370 64.370 64.215 0.155 RESID 45 (P): CB 32.727 32.727 32.364 0.363 RESID 46 (T): N 107.971 107.971 107.343 0.628 RESID 46 (T): HA 4.294 4.294 4.288 0.006 RESID 46 (T): C 172.614 172.614 174.327 -1.713 RESID 46 (T): CA 61.468 61.468 61.412 0.056 RESID 46 (T): CB 69.093 69.093 68.408 0.685 RESID 46 (T): H 7.774 7.774 8.122 -0.348 RESID 47 (N): N 119.032 119.032 121.269 -2.237 RESID 47 (N): HA 4.697 4.697 4.940 -0.243 RESID 47 (N): C 176.334 176.334 176.127 0.207 RESID 47 (N): CA 51.636 51.636 51.638 -0.002 RESID 47 (N): CB 39.596 39.596 39.016 0.580 RESID 47 (N): H 6.934 6.934 7.482 -0.548 RESID 48 (M): N 126.118 126.118 125.955 0.163 RESID 48 (M): HA 3.894 3.894 4.249 -0.355 RESID 48 (M): C 176.775 176.775 177.164 -0.389 RESID 48 (M): CA 58.860 58.860 59.172 -0.312 RESID 48 (M): CB 33.061 33.061 32.398 0.663 RESID 48 (M): H 9.810 9.810 9.592 0.218 RESID 49 (T): N 115.234 115.234 117.649 -2.415 RESID 49 (T): HA 4.011 4.011 4.039 -0.028 RESID 49 (T): C 176.164 176.164 176.845 -0.681 RESID 49 (T): CA 64.980 64.980 66.396 -1.416 RESID 49 (T): CB 68.242 68.242 68.385 -0.143 RESID 49 (T): H 8.090 8.090 7.916 0.174 RESID 50 (Y): N 120.071 120.071 119.869 0.202 RESID 50 (Y): HA 4.486 4.486 4.485 0.001 RESID 50 (Y): C 177.042 177.042 178.201 -1.159 RESID 50 (Y): CA 58.458 58.458 59.309 -0.851 RESID 50 (Y): CB 35.984 35.984 37.007 -1.023 RESID 50 (Y): H 6.527 6.527 7.608 -1.081 RESID 51 (I): N 117.326 117.326 119.490 -2.164 RESID 51 (I): HA 4.126 4.126 3.765 0.361 RESID 51 (I): C 179.150 179.150 177.627 1.523 RESID 51 (I): CA 64.224 64.224 64.652 -0.428 RESID 51 (I): CB 38.432 38.432 37.789 0.643 RESID 51 (I): H 7.199 7.199 7.430 -0.231 RESID 52 (T): N 113.374 113.374 115.025 -1.651 RESID 52 (T): HA 3.858 3.858 3.961 -0.103 RESID 52 (T): C 177.878 177.878 176.528 1.350 RESID 52 (T): CA 65.977 65.977 66.175 -0.198 RESID 52 (T): CB 67.512 67.512 68.096 -0.584 RESID 52 (T): H 8.208 8.208 8.561 -0.353 RESID 53 (N): N 121.924 121.924 119.874 2.050 RESID 53 (N): HA 4.165 4.165 4.047 0.118 RESID 53 (N): C 177.323 177.323 177.011 0.312 RESID 53 (N): CA 56.151 56.151 55.938 0.213 RESID 53 (N): CB 35.884 35.884 37.969 -2.085 RESID 53 (N): H 8.241 8.241 7.886 0.355 RESID 54 (Q): N 117.889 117.889 119.988 -2.099 RESID 54 (Q): HA 3.934 3.934 3.768 0.166 RESID 54 (Q): C 178.282 178.282 178.067 0.215 RESID 54 (Q): CA 59.963 59.963 58.963 1.000 RESID 54 (Q): CB 29.591 29.591 28.719 0.872 RESID 54 (Q): H 7.182 7.182 7.598 -0.416 RESID 55 (A): N 120.928 120.928 121.812 -0.884 RESID 55 (A): HA 4.114 4.114 4.034 0.080 RESID 55 (A): C 179.380 179.380 179.349 0.031 RESID 55 (A): CA 55.950 55.950 54.999 0.951 RESID 55 (A): CB 19.430 19.430 18.172 1.258 RESID 55 (A): H 8.342 8.342 8.024 0.318 RESID 56 (A): N 120.262 120.262 121.305 -1.043 RESID 56 (A): HA 3.994 3.994 4.008 -0.014 RESID 56 (A): C 179.699 179.699 179.406 0.293 RESID 56 (A): CA 55.448 55.448 55.169 0.279 RESID 56 (A): CB 17.911 17.911 17.962 -0.051 RESID 56 (A): H 8.054 8.054 8.106 -0.052 RESID 57 (V): N 117.872 117.872 118.955 -1.083 RESID 57 (V): HA 3.372 3.372 3.663 -0.291 RESID 57 (V): C 177.644 177.644 178.199 -0.555 RESID 57 (V): CA 67.187 67.187 66.271 0.916 RESID 57 (V): CB 30.667 30.667 31.654 -0.987 RESID 57 (V): H 7.432 7.432 7.479 -0.047 RESID 58 (Y): N 116.392 116.392 119.514 -3.122 RESID 58 (Y): HA 3.954 3.954 4.087 -0.133 RESID 58 (Y): C 177.325 177.325 177.791 -0.466 RESID 58 (Y): CA 64.370 64.370 61.997 2.373 RESID 58 (Y): CB 37.190 37.190 37.941 -0.751 RESID 58 (Y): H 7.658 7.658 7.815 -0.157 RESID 59 (F): N 120.039 120.039 120.385 -0.346 RESID 59 (F): HA 3.813 3.813 3.934 -0.121 RESID 59 (F): C 178.548 178.548 177.929 0.619 RESID 59 (F): CA 62.070 62.070 61.906 0.164 RESID 59 (F): CB 38.693 38.693 39.019 -0.326 RESID 59 (F): H 8.591 8.591 8.754 -0.163 RESID 60 (E): N 121.020 121.020 118.841 2.179 RESID 60 (E): HA 4.034 4.034 3.893 0.141 RESID 60 (E): C 178.836 178.836 177.575 1.261 RESID 60 (E): CA 58.890 58.890 58.463 0.427 RESID 60 (E): CB 28.860 28.860 28.567 0.293 RESID 60 (E): H 8.085 8.085 8.569 -0.484 RESID 61 (K): N 115.767 115.767 116.009 -0.242 RESID 61 (K): HA 4.074 4.074 3.983 0.091 RESID 61 (K): C 176.582 176.582 177.104 -0.522 RESID 61 (K): CA 57.154 57.154 56.576 0.578 RESID 61 (K): CB 32.774 32.774 32.904 -0.130 RESID 61 (K): H 7.675 7.675 7.872 -0.197 RESID 62 (G): N 107.292 107.292 105.861 1.431 RESID 62 (G): C 172.915 172.915 174.109 -1.194 RESID 62 (G): CA 44.512 44.512 44.458 0.054 RESID 62 (G): H 7.488 7.488 7.324 0.164 RESID 63 (D): N 120.929 120.929 122.853 -1.924 RESID 63 (D): HA 4.696 4.696 4.650 0.046 RESID 63 (D): C 175.962 175.962 175.616 0.346 RESID 63 (D): CA 50.920 50.920 53.364 -2.444 RESID 63 (D): CB 39.482 39.482 39.482 -0.000 RESID 63 (D): H 7.865 7.865 8.061 -0.196 RESID 64 (Y): N 122.072 122.072 121.283 0.789 RESID 64 (Y): HA 3.974 3.974 4.160 -0.186 RESID 64 (Y): C 177.839 177.839 177.104 0.735 RESID 64 (Y): CA 60.908 60.908 61.471 -0.562 RESID 64 (Y): CB 36.905 36.905 37.852 -0.947 RESID 64 (Y): H 7.103 7.103 7.340 -0.237 RESID 65 (N): N 118.456 118.456 116.528 1.928 RESID 65 (N): HA 4.315 4.315 4.383 -0.068 RESID 65 (N): C 177.432 177.432 177.155 0.277 RESID 65 (N): CA 56.990 56.990 57.164 -0.174 RESID 65 (N): CB 38.213 38.213 37.858 0.356 RESID 65 (N): H 8.742 8.742 8.680 0.062 RESID 66 (K): N 121.459 121.459 121.354 0.105 RESID 66 (K): HA 3.884 3.884 3.981 -0.097 RESID 66 (K): C 178.193 178.193 178.126 0.067 RESID 66 (K): CA 57.756 57.756 58.220 -0.464 RESID 66 (K): CB 31.757 31.757 31.826 -0.069 RESID 66 (K): H 7.619 7.619 7.328 0.291 RESID 67 (C): N 116.063 116.063 119.026 -2.963 RESID 67 (C): HA 4.034 4.034 4.066 -0.032 RESID 67 (C): C 176.346 176.346 176.722 -0.376 RESID 67 (C): CA 62.672 62.672 62.440 0.232 RESID 67 (C): CB 26.239 26.239 27.502 -1.263 RESID 67 (C): H 7.860 7.860 8.259 -0.399 RESID 68 (R): N 118.942 118.942 120.819 -1.877 RESID 68 (R): HA 4.183 4.183 3.806 0.377 RESID 68 (R): C 177.441 177.441 177.923 -0.482 RESID 68 (R): CA 59.337 59.337 58.933 0.404 RESID 68 (R): CB 29.733 29.733 29.271 0.462 RESID 68 (R): H 8.257 8.257 7.896 0.361 RESID 69 (E): N 119.700 119.700 119.749 -0.049 RESID 69 (E): HA 3.994 3.994 3.902 0.092 RESID 69 (E): C 180.035 180.035 179.036 0.999 RESID 69 (E): CA 59.261 59.261 59.541 -0.280 RESID 69 (E): CB 29.764 29.764 29.395 0.369 RESID 69 (E): H 7.974 7.974 8.073 -0.099 RESID 70 (L): N 119.268 119.268 118.802 0.466 RESID 70 (L): HA 4.104 4.104 3.989 0.115 RESID 70 (L): C 179.038 179.038 178.976 0.062 RESID 70 (L): CA 57.555 57.555 57.497 0.058 RESID 70 (L): CB 42.105 42.105 42.018 0.087 RESID 70 (L): H 8.078 8.078 8.267 -0.189 RESID 71 (C): N 118.150 118.150 118.875 -0.725 RESID 71 (C): HA 3.904 3.904 3.850 0.054 RESID 71 (C): C 176.670 176.670 176.626 0.044 RESID 71 (C): CA 65.758 65.758 65.064 0.694 RESID 71 (C): CB 28.359 28.359 26.952 1.407 RESID 71 (C): H 8.525 8.525 8.419 0.106 RESID 72 (E): N 118.476 118.476 119.601 -1.125 RESID 72 (E): HA 3.934 3.934 3.897 0.037 RESID 72 (E): C 179.660 179.660 178.695 0.965 RESID 72 (E): CA 60.351 60.351 59.486 0.865 RESID 72 (E): CB 29.563 29.563 29.251 0.312 RESID 72 (E): H 8.300 8.300 7.669 0.631 RESID 73 (K): N 120.889 120.889 120.404 0.485 RESID 73 (K): HA 4.205 4.205 4.044 0.161 RESID 73 (K): C 178.193 178.193 178.747 -0.554 RESID 73 (K): CA 58.232 58.232 58.840 -0.608 RESID 73 (K): CB 31.369 31.369 32.047 -0.678 RESID 73 (K): H 7.705 7.705 7.482 0.223 RESID 74 (A): N 121.229 121.229 122.393 -1.164 RESID 74 (A): HA 3.914 3.914 3.958 -0.044 RESID 74 (A): C 179.242 179.242 179.522 -0.280 RESID 74 (A): CA 55.135 55.135 55.193 -0.058 RESID 74 (A): CB 18.527 18.527 18.363 0.164 RESID 74 (A): H 8.790 8.790 8.346 0.444 RESID 75 (I): N 118.494 118.494 119.209 -0.715 RESID 75 (I): HA 3.312 3.312 3.632 -0.320 RESID 75 (I): C 176.836 176.836 178.270 -1.434 RESID 75 (I): CA 66.184 66.184 64.978 1.206 RESID 75 (I): CB 38.392 38.392 37.585 0.807 RESID 75 (I): H 8.043 8.043 8.569 -0.526 RESID 76 (E): N 119.775 119.775 120.289 -0.514 RESID 76 (E): HA 4.044 4.044 4.037 0.007 RESID 76 (E): C 179.716 179.716 179.004 0.712 RESID 76 (E): CA 59.986 59.986 59.320 0.666 RESID 76 (E): CB 29.664 29.664 29.201 0.463 RESID 76 (E): H 7.515 7.515 8.040 -0.525 RESID 77 (V): N 120.392 120.392 119.751 0.641 RESID 77 (V): HA 3.743 3.743 3.771 -0.028 RESID 77 (V): C 179.291 179.291 178.014 1.277 RESID 77 (V): CA 66.413 66.413 66.531 -0.118 RESID 77 (V): CB 32.432 32.432 31.684 0.748 RESID 77 (V): H 8.211 8.211 7.970 0.241 RESID 78 (G): N 109.996 109.996 107.438 2.558 RESID 78 (G): C 176.722 176.722 176.033 0.689 RESID 78 (G): CA 48.073 48.073 46.908 1.165 RESID 78 (G): H 9.230 9.230 8.757 0.473 RESID 79 (R): N 121.556 121.556 120.715 0.841 RESID 79 (R): HA 4.185 4.185 4.131 0.054 RESID 79 (R): C 180.549 180.549 177.309 3.240 RESID 79 (R): CA 59.337 59.337 58.536 0.801 RESID 79 (R): CB 29.764 29.764 30.222 -0.458 RESID 79 (R): H 8.932 8.932 8.590 0.342 RESID 80 (E): N 119.918 119.918 117.789 2.129 RESID 80 (E): HA 4.155 4.155 4.157 -0.002 RESID 80 (E): C 177.361 177.361 178.208 -0.847 RESID 80 (E): CA 59.103 59.103 58.582 0.521 RESID 80 (E): CB 29.867 29.867 29.533 0.334 RESID 80 (E): H 7.995 7.995 7.673 0.322 RESID 81 (N): N 114.100 114.100 115.626 -1.526 RESID 81 (N): HA 4.827 4.827 4.723 0.104 RESID 81 (N): C 173.323 173.323 174.541 -1.218 RESID 81 (N): CA 53.843 53.843 52.417 1.426 RESID 81 (N): CB 39.797 39.797 39.000 0.797 RESID 81 (N): H 7.745 7.745 7.937 -0.192 RESID 82 (R): N 116.935 116.935 116.526 0.409 RESID 82 (R): HA 4.040 4.040 3.998 0.042 RESID 82 (R): C 175.855 175.855 175.028 0.827 RESID 82 (R): CA 57.010 57.010 56.901 0.109 RESID 82 (R): CB 26.741 26.741 26.665 0.076 RESID 82 (R): H 7.844 7.844 7.859 -0.015 RESID 83 (E): N 118.693 118.693 119.331 -0.638 RESID 83 (E): HA 4.152 4.152 4.267 -0.115 RESID 83 (E): C 175.359 175.359 175.629 -0.270 RESID 83 (E): CA 56.058 56.058 55.841 0.217 RESID 83 (E): CB 30.757 30.757 31.120 -0.363 RESID 83 (E): H 8.500 8.500 8.098 0.402 RESID 84 (D): N 122.634 122.634 121.212 1.422 RESID 84 (D): HA 4.413 4.413 4.306 0.107 RESID 84 (D): C 178.282 178.282 177.159 1.123 RESID 84 (D): CA 55.170 55.170 55.164 0.006 RESID 84 (D): CB 42.922 42.922 41.060 1.862 RESID 84 (D): H 8.688 8.688 8.559 0.129 RESID 85 (Y): N 126.492 126.492 123.999 2.493 RESID 85 (Y): HA 4.319 4.319 4.301 0.018 RESID 85 (Y): C 177.239 177.239 176.720 0.519 RESID 85 (Y): CA 60.059 60.059 59.168 0.891 RESID 85 (Y): CB 37.482 37.482 37.797 -0.315 RESID 85 (Y): H 8.028 8.028 8.399 -0.371 RESID 86 (R): N 121.266 121.266 119.925 1.341 RESID 86 (R): HA 3.659 3.659 4.199 -0.540 RESID 86 (R): C 180.383 180.383 178.701 1.682 RESID 86 (R): CA 59.255 59.255 59.048 0.207 RESID 86 (R): CB 29.453 29.453 29.528 -0.075 RESID 86 (R): H 8.143 8.143 7.343 0.800 RESID 87 (Q): N 117.112 117.112 119.801 -2.689 RESID 87 (Q): HA 4.200 4.200 4.122 0.078 RESID 87 (Q): C 179.575 179.575 178.291 1.284 RESID 87 (Q): CA 57.661 57.661 58.402 -0.741 RESID 87 (Q): CB 28.787 28.787 27.809 0.978 RESID 87 (Q): H 7.778 7.778 8.219 -0.441 RESID 88 (I): N 121.842 121.842 120.598 1.244 RESID 88 (I): HA 3.446 3.446 3.568 -0.122 RESID 88 (I): C 178.069 178.069 177.913 0.156 RESID 88 (I): CA 64.830 64.830 65.398 -0.568 RESID 88 (I): CB 36.994 36.994 37.800 -0.806 RESID 88 (I): H 7.240 7.240 7.897 -0.657 RESID 89 (A): N 120.560 120.560 122.698 -2.138 RESID 89 (A): HA 4.355 4.355 4.396 -0.041 RESID 89 (A): C 182.001 182.001 180.192 1.809 RESID 89 (A): CA 56.408 56.408 55.613 0.795 RESID 89 (A): CB 20.312 20.312 18.378 1.934 RESID 89 (A): H 8.583 8.583 8.680 -0.097 RESID 90 (K): N 120.302 120.302 118.756 1.546 RESID 90 (K): HA 4.165 4.165 4.177 -0.012 RESID 90 (K): C 178.884 178.884 178.697 0.187 RESID 90 (K): CA 59.523 59.523 57.674 1.849 RESID 90 (K): CB 32.805 32.805 31.670 1.135 RESID 90 (K): H 7.604 7.604 8.017 -0.413 RESID 91 (A): N 124.336 124.336 123.926 0.410 RESID 91 (A): HA 4.183 4.183 4.095 0.088 RESID 91 (A): C 179.770 179.770 179.654 0.116 RESID 91 (A): CA 55.520 55.520 54.964 0.556 RESID 91 (A): CB 17.816 17.816 18.041 -0.226 RESID 91 (A): H 7.595 7.595 8.236 -0.641 RESID 92 (Y): N 115.829 115.829 119.177 -3.348 RESID 92 (Y): HA 4.571 4.571 4.171 0.400 RESID 92 (Y): C 178.689 178.689 178.180 0.509 RESID 92 (Y): CA 61.813 61.813 61.456 0.357 RESID 92 (Y): CB 38.578 38.578 37.777 0.801 RESID 92 (Y): H 7.915 7.915 8.513 -0.598 RESID 93 (A): N 120.944 120.944 121.823 -0.879 RESID 93 (A): HA 4.185 4.185 4.223 -0.038 RESID 93 (A): C 178.416 178.416 179.638 -1.222 RESID 93 (A): CA 55.950 55.950 55.437 0.513 RESID 93 (A): CB 18.002 18.002 18.325 -0.323 RESID 93 (A): H 8.221 8.221 8.804 -0.583 RESID 94 (R): N 119.009 119.009 119.103 -0.094 RESID 94 (R): HA 4.047 4.047 4.129 -0.082 RESID 94 (R): C 179.238 179.238 179.204 0.034 RESID 94 (R): CA 59.223 59.223 59.327 -0.104 RESID 94 (R): CB 27.950 27.950 30.097 -2.147 RESID 94 (R): H 7.999 7.999 7.994 0.005 RESID 95 (I): N 120.696 120.696 120.508 0.188 RESID 95 (I): HA 3.370 3.370 3.566 -0.196 RESID 95 (I): C 180.301 180.301 177.987 2.314 RESID 95 (I): CA 66.708 66.708 65.081 1.627 RESID 95 (I): CB 37.811 37.811 37.377 0.434 RESID 95 (I): H 7.833 7.833 8.415 -0.582 RESID 96 (G): N 108.871 108.871 106.979 1.892 RESID 96 (G): C 174.651 174.651 175.707 -1.056 RESID 96 (G): CA 48.910 48.910 47.252 1.658 RESID 96 (G): H 8.647 8.647 8.696 -0.049 RESID 97 (N): N 120.231 120.231 121.534 -1.303 RESID 97 (N): HA 4.859 4.859 4.886 -0.027 RESID 97 (N): C 178.056 178.056 178.522 -0.466 RESID 97 (N): CA 55.334 55.334 55.939 -0.605 RESID 97 (N): CB 37.739 37.739 38.893 -1.154 RESID 97 (N): H 9.392 9.392 8.768 0.624 RESID 98 (S): N 119.411 119.411 117.853 1.558 RESID 98 (S): HA 3.983 3.983 4.224 -0.241 RESID 98 (S): C 174.046 174.046 176.460 -2.414 RESID 98 (S): CA 62.700 62.700 62.519 0.181 RESID 98 (S): CB 62.675 62.675 63.056 -0.381 RESID 98 (S): H 8.485 8.485 8.530 -0.045 RESID 99 (Y): N 121.027 121.027 121.784 -0.757 RESID 99 (Y): HA 4.385 4.385 4.368 0.017 RESID 99 (Y): C 178.606 178.606 178.134 0.472 RESID 99 (Y): CA 62.037 62.037 60.294 1.743 RESID 99 (Y): CB 37.277 37.277 37.822 -0.545 RESID 99 (Y): H 7.370 7.370 7.767 -0.397 RESID 100 (F): N 123.698 123.698 120.098 3.600 RESID 100 (F): HA 3.635 3.635 4.031 -0.396 RESID 100 (F): C 179.898 179.898 177.254 2.644 RESID 100 (F): CA 62.062 62.062 61.438 0.624 RESID 100 (F): CB 40.139 40.139 39.444 0.695 RESID 100 (F): H 9.013 9.013 8.742 0.271 RESID 101 (K): N 118.902 118.902 117.474 1.428 RESID 101 (K): HA 4.105 4.105 3.878 0.227 RESID 101 (K): C 177.609 177.609 177.632 -0.023 RESID 101 (K): CA 57.734 57.734 57.468 0.266 RESID 101 (K): CB 31.574 31.574 31.660 -0.086 RESID 101 (K): H 8.164 8.164 8.167 -0.003 RESID 102 (E): N 115.711 115.711 117.529 -1.818 RESID 102 (E): HA 4.272 4.272 4.077 0.195 RESID 102 (E): C 174.433 174.433 176.120 -1.687 RESID 102 (E): CA 56.337 56.337 55.886 0.451 RESID 102 (E): CB 31.222 31.222 29.548 1.674 RESID 102 (E): H 6.833 6.833 7.369 -0.536 RESID 103 (E): N 112.620 112.620 115.777 -3.157 RESID 103 (E): HA 2.649 2.649 3.110 -0.461 RESID 103 (E): C 174.956 174.956 174.881 0.075 RESID 103 (E): CA 57.082 57.082 57.384 -0.302 RESID 103 (E): CB 26.081 26.081 28.956 -2.874 RESID 103 (E): H 7.640 7.640 7.453 0.187 RESID 104 (K): N 121.427 121.427 120.566 0.861 RESID 104 (K): HA 4.468 4.468 4.330 0.138 RESID 104 (K): C 177.520 177.520 176.582 0.938 RESID 104 (K): CA 53.824 53.824 54.269 -0.445 RESID 104 (K): CB 30.922 30.922 31.416 -0.494 RESID 104 (K): H 7.772 7.772 7.906 -0.134 RESID 105 (Y): N 117.967 117.967 119.844 -1.877 RESID 105 (Y): HA 3.947 3.947 4.223 -0.276 RESID 105 (Y): C 177.255 177.255 177.830 -0.575 RESID 105 (Y): CA 62.596 62.596 61.387 1.209 RESID 105 (Y): CB 38.484 38.484 38.081 0.403 RESID 105 (Y): H 6.795 6.795 7.558 -0.763 RESID 106 (K): N 119.458 119.458 119.579 -0.121 RESID 106 (K): HA 3.975 3.975 3.923 0.052 RESID 106 (K): C 179.224 179.224 178.857 0.367 RESID 106 (K): CA 60.318 60.318 59.625 0.693 RESID 106 (K): CB 31.858 31.858 31.755 0.103 RESID 106 (K): H 8.743 8.743 8.391 0.352 RESID 107 (D): N 119.634 119.634 118.374 1.260 RESID 107 (D): HA 4.195 4.195 4.389 -0.194 RESID 107 (D): C 177.520 177.520 177.631 -0.111 RESID 107 (D): CA 57.196 57.196 56.829 0.367 RESID 107 (D): CB 39.787 39.787 40.242 -0.455 RESID 107 (D): H 7.483 7.483 7.549 -0.066 RESID 108 (A): N 120.467 120.467 123.773 -3.306 RESID 108 (A): HA 4.053 4.053 4.114 -0.061 RESID 108 (A): C 177.963 177.963 179.207 -1.244 RESID 108 (A): CA 56.058 56.058 55.311 0.747 RESID 108 (A): CB 17.795 17.795 18.704 -0.909 RESID 108 (A): H 8.039 8.039 7.731 0.308 RESID 109 (I): N 116.973 116.973 118.161 -1.188 RESID 109 (I): HA 3.882 3.882 3.887 -0.005 RESID 109 (I): C 177.475 177.475 177.692 -0.217 RESID 109 (I): CA 65.947 65.947 66.278 -0.331 RESID 109 (I): CB 39.394 39.394 37.892 1.502 RESID 109 (I): H 8.305 8.305 8.438 -0.133 RESID 110 (H): N 119.014 119.014 120.551 -1.537 RESID 110 (H): HA 4.232 4.232 4.017 0.215 RESID 110 (H): C 178.494 178.494 177.001 1.493 RESID 110 (H): CA 59.968 59.968 60.503 -0.535 RESID 110 (H): CB 29.898 29.898 29.684 0.214 RESID 110 (H): H 7.644 7.644 7.549 0.095 RESID 111 (F): N 116.069 116.069 117.339 -1.270 RESID 111 (F): HA 3.947 3.947 4.241 -0.294 RESID 111 (F): C 178.919 178.919 178.091 0.828 RESID 111 (F): CA 63.889 63.889 61.441 2.447 RESID 111 (F): CB 38.742 38.742 38.795 -0.053 RESID 111 (F): H 7.731 7.731 7.891 -0.160 RESID 112 (Y): N 122.350 122.350 120.050 2.300 RESID 112 (Y): HA 4.592 4.592 4.130 0.462 RESID 112 (Y): C 178.759 178.759 178.019 0.740 RESID 112 (Y): CA 58.696 58.696 59.998 -1.302 RESID 112 (Y): CB 36.262 36.262 37.704 -1.442 RESID 112 (Y): H 9.586 9.586 8.604 0.982 RESID 113 (N): N 118.773 118.773 116.929 1.844 RESID 113 (N): HA 4.536 4.536 4.347 0.189 RESID 113 (N): C 179.016 179.016 177.760 1.256 RESID 113 (N): CA 56.710 56.710 56.185 0.525 RESID 113 (N): CB 37.532 37.532 38.379 -0.847 RESID 113 (N): H 8.939 8.939 8.529 0.410 RESID 114 (K): N 121.153 121.153 118.063 3.090 RESID 114 (K): HA 3.761 3.761 3.725 0.036 RESID 114 (K): C 178.601 178.601 178.104 0.497 RESID 114 (K): CA 59.409 59.409 58.664 0.745 RESID 114 (K): CB 30.541 30.541 31.276 -0.735 RESID 114 (K): H 7.343 7.343 7.614 -0.271 RESID 115 (S): N 112.124 112.124 115.759 -3.635 RESID 115 (S): HA 4.208 4.208 4.344 -0.136 RESID 115 (S): C 176.635 176.635 176.178 0.457 RESID 115 (S): CA 62.616 62.616 61.571 1.045 RESID 115 (S): CB 63.713 63.713 63.052 0.661 RESID 115 (S): H 8.017 8.017 7.786 0.231 RESID 116 (L): N 117.778 117.778 120.496 -2.718 RESID 116 (L): HA 4.151 4.151 4.096 0.055 RESID 116 (L): C 178.034 178.034 178.472 -0.438 RESID 116 (L): CA 57.010 57.010 56.840 0.170 RESID 116 (L): CB 42.114 42.114 40.802 1.312 RESID 116 (L): H 8.741 8.741 8.037 0.704 RESID 117 (A): N 119.035 119.035 119.599 -0.564 RESID 117 (A): HA 4.049 4.049 4.082 -0.033 RESID 117 (A): C 179.291 179.291 178.987 0.304 RESID 117 (A): CA 54.031 54.031 54.156 -0.125 RESID 117 (A): CB 18.189 18.189 18.853 -0.664 RESID 117 (A): H 7.657 7.657 7.656 0.001 RESID 118 (E): N 116.735 116.735 116.302 0.433 RESID 118 (E): HA 4.352 4.352 4.391 -0.039 RESID 118 (E): C 176.847 176.847 176.433 0.414 RESID 118 (E): CA 57.641 57.641 57.275 0.366 RESID 118 (E): CB 30.395 30.395 31.768 -1.373 RESID 118 (E): H 7.318 7.318 7.728 -0.410 RESID 119 (H): N 117.007 117.007 119.751 -2.744 RESID 119 (H): HA 4.792 4.792 4.871 -0.079 RESID 119 (H): C 172.886 172.886 173.546 -0.660 RESID 119 (H): CA 55.779 55.779 54.365 1.414 RESID 119 (H): CB 33.689 33.689 31.829 1.860 RESID 119 (H): H 8.399 8.399 8.747 -0.348 RESID 120 (R): N 130.659 130.659 128.347 2.312 RESID 120 (R): HA 4.152 4.152 4.232 -0.080 RESID 120 (R): C 175.063 175.063 175.170 -0.107 RESID 120 (R): CA 57.827 57.827 57.186 0.641 RESID 120 (R): CB 29.737 29.737 29.907 -0.170 RESID 120 (R): H 8.806 8.806 8.882 -0.076 RESID 121 (T): N 113.999 113.999 119.779 -5.780 RESID 121 (T): HA 4.787 4.787 4.733 0.054 RESID 121 (T): C 173.217 173.217 173.478 -0.261 RESID 121 (T): CA 57.638 57.638 58.741 -1.103 RESID 121 (T): CB 70.679 70.679 70.832 -0.153 RESID 121 (T): H 6.599 6.599 7.957 -1.358 RESID 122 (P): HA 4.256 4.256 4.120 0.136 RESID 122 (P): CA 64.809 64.809 65.529 -0.720 RESID 122 (P): CB 31.760 31.760 31.886 -0.126 RESID 123 (D): N 115.898 115.898 117.081 -1.183 RESID 123 (D): HA 4.292 4.292 4.369 -0.077 RESID 123 (D): C 178.477 178.477 178.160 0.317 RESID 123 (D): CA 56.844 56.844 57.343 -0.498 RESID 123 (D): CB 40.159 40.159 40.539 -0.380 RESID 123 (D): H 8.642 8.642 8.613 0.029 RESID 124 (V): N 119.650 119.650 119.541 0.109 RESID 124 (V): HA 3.332 3.332 3.490 -0.158 RESID 124 (V): C 177.166 177.166 177.320 -0.154 RESID 124 (V): CA 66.133 66.133 65.500 0.633 RESID 124 (V): CB 31.129 31.129 31.463 -0.334 RESID 124 (V): H 7.045 7.045 7.302 -0.257 RESID 125 (L): N 121.626 121.626 121.235 0.391 RESID 125 (L): HA 3.927 3.927 3.801 0.126 RESID 125 (L): C 178.548 178.548 178.050 0.498 RESID 125 (L): CA 58.671 58.671 58.673 -0.002 RESID 125 (L): CB 41.866 41.866 41.598 0.268 RESID 125 (L): H 7.547 7.547 8.099 -0.552 RESID 126 (K): N 117.377 117.377 119.391 -2.014 RESID 126 (K): HA 4.014 4.014 3.784 0.230 RESID 126 (K): C 179.345 179.345 178.662 0.683 RESID 126 (K): CA 59.462 59.462 59.887 -0.425 RESID 126 (K): CB 32.367 32.367 32.165 0.202 RESID 126 (K): H 7.795 7.795 8.234 -0.439 RESID 127 (K): N 119.985 119.985 119.170 0.815 RESID 127 (K): HA 3.903 3.903 3.679 0.224 RESID 127 (K): C 177.910 177.910 178.431 -0.521 RESID 127 (K): CA 58.127 58.127 58.717 -0.590 RESID 127 (K): CB 31.595 31.595 31.220 0.375 RESID 127 (K): H 7.342 7.342 8.111 -0.769 RESID 128 (C): N 119.772 119.772 119.487 0.285 RESID 128 (C): HA 4.071 4.071 4.138 -0.067 RESID 128 (C): C 176.718 176.718 176.791 -0.073 RESID 128 (C): CA 63.133 63.133 62.919 0.214 RESID 128 (C): CB 26.288 26.288 26.487 -0.199 RESID 128 (C): H 8.271 8.271 8.073 0.198 RESID 129 (Q): N 117.454 117.454 118.941 -1.487 RESID 129 (Q): HA 4.163 4.163 3.914 0.249 RESID 129 (Q): C 179.492 179.492 178.236 1.256 RESID 129 (Q): CA 59.037 59.037 59.121 -0.084 RESID 129 (Q): CB 28.057 28.057 28.503 -0.447 RESID 129 (Q): H 8.277 8.277 8.216 0.061 RESID 130 (Q): N 120.672 120.672 120.273 0.399 RESID 130 (Q): HA 4.124 4.124 4.024 0.100 RESID 130 (Q): C 178.388 178.388 178.206 0.182 RESID 130 (Q): CA 59.130 59.130 58.676 0.454 RESID 130 (Q): CB 28.336 28.336 28.183 0.153 RESID 130 (Q): H 8.209 8.209 8.220 -0.011 RESID 131 (A): N 121.550 121.550 120.922 0.628 RESID 131 (A): HA 4.022 4.022 4.090 -0.068 RESID 131 (A): C 178.280 178.280 179.344 -1.064 RESID 131 (A): CA 55.499 55.499 55.636 -0.137 RESID 131 (A): CB 18.589 18.589 18.657 -0.068 RESID 131 (A): H 8.488 8.488 8.723 -0.235 RESID 132 (E): N 116.853 116.853 118.998 -2.145 RESID 132 (E): HA 3.882 3.882 4.070 -0.188 RESID 132 (E): C 178.937 178.937 178.869 0.068 RESID 132 (E): CA 59.803 59.803 59.757 0.046 RESID 132 (E): CB 30.321 30.321 29.749 0.572 RESID 132 (E): H 8.516 8.516 7.954 0.562 RESID 133 (K): N 120.138 120.138 118.545 1.593 RESID 133 (K): HA 3.994 3.994 4.080 -0.086 RESID 133 (K): C 178.618 178.618 179.213 -0.595 RESID 133 (K): CA 59.503 59.503 59.095 0.408 RESID 133 (K): CB 32.412 32.412 32.220 0.192 RESID 133 (K): H 7.867 7.867 8.097 -0.230 RESID 134 (I): N 119.746 119.746 121.083 -1.337 RESID 134 (I): HA 3.612 3.612 3.916 -0.304 RESID 134 (I): C 178.884 178.884 178.351 0.533 RESID 134 (I): CA 64.902 64.902 64.591 0.311 RESID 134 (I): CB 38.204 38.204 37.620 0.584 RESID 134 (I): H 7.747 7.747 8.434 -0.687 RESID 135 (L): N 119.242 119.242 120.755 -1.513 RESID 135 (L): HA 4.007 4.007 3.949 0.058 RESID 135 (L): C 179.471 179.471 178.053 1.418 RESID 135 (L): CA 57.661 57.661 58.076 -0.415 RESID 135 (L): CB 42.304 42.304 41.702 0.602 RESID 135 (L): H 7.735 7.735 8.099 -0.364 RESID 136 (K): N 117.964 117.964 118.278 -0.314 RESID 136 (K): HA 4.161 4.161 4.017 0.144 RESID 136 (K): C 178.246 178.246 178.384 -0.138 RESID 136 (K): CA 58.119 58.119 58.918 -0.799 RESID 136 (K): CB 32.440 32.440 32.033 0.407 RESID 136 (K): H 7.810 7.810 7.839 -0.029 RESID 137 (E): N 117.818 117.818 118.709 -0.891 RESID 137 (E): HA 4.245 4.245 4.138 0.107 RESID 137 (E): C 177.095 177.095 177.727 -0.632 RESID 137 (E): CA 57.482 57.482 58.279 -0.797 RESID 137 (E): CB 29.640 29.640 29.472 0.168 RESID 137 (E): H 7.793 7.793 7.739 0.054 RESID 138 (Q): N 118.229 118.229 116.421 1.808 RESID 138 (Q): HA 4.403 4.403 4.236 0.167 RESID 138 (Q): C 175.413 175.413 176.384 -0.971 RESID 138 (Q): CA 55.986 55.986 57.041 -1.055 RESID 138 (Q): CB 29.498 29.498 28.862 0.636 RESID 138 (Q): H 7.737 7.737 7.670 0.067 N HA C CA CB H RESID 11 (K): -1.443 0.064 0.464 0.204 0.651 -0.922 RESID 12 (K): 0.963 0.078 0.741 -0.474 0.406 -0.333 RESID 13 (Q): 0.722 0.033 0.750 0.004 -0.320 0.518 RESID 14 (A): -0.550 -0.083 -0.620 0.526 0.704 0.092 RESID 15 (L): -2.297 0.034 0.734 0.392 1.646 -0.126 RESID 16 (K): -0.576 0.218 0.633 -0.723 -0.633 -0.085 RESID 17 (E): 0.224 -0.043 0.172 0.698 -0.461 -0.232 RESID 18 (K): -0.519 -0.104 -0.665 0.283 -1.448 0.355 RESID 19 (E): -0.593 0.112 0.471 -0.156 -0.337 -0.301 RESID 20 (L): 0.450 0.066 2.104 0.091 -0.331 -0.733 RESID 21 (G): 2.712 ----- -1.101 1.392 ----- 0.316 RESID 22 (N): 1.366 0.181 0.915 -0.387 -1.298 0.992 RESID 23 (D): 1.147 0.014 0.694 0.518 0.017 -0.108 RESID 24 (A): 0.013 0.163 0.370 0.456 -1.290 -0.109 RESID 25 (Y): 1.297 -0.416 1.587 -0.247 0.505 0.491 RESID 26 (K): 4.345 -0.094 0.623 1.130 0.125 0.320 RESID 27 (K): 0.250 -0.093 -0.275 0.861 -0.091 -0.231 RESID 28 (K): -1.945 -0.259 -0.487 0.141 -1.402 0.164 RESID 29 (D): -0.783 0.242 0.823 -1.140 -0.949 0.024 RESID 30 (F): -0.967 0.114 0.085 -1.574 -0.565 -0.268 RESID 31 (D): 1.434 0.135 0.605 0.412 0.300 -0.153 RESID 32 (T): 1.410 -0.237 -0.662 -0.022 -1.653 -0.235 RESID 33 (A): -2.967 -0.302 -1.430 0.947 -0.465 -0.689 RESID 34 (L): -3.916 -0.269 -0.770 0.545 0.787 -0.674 RESID 35 (K): -1.677 0.098 1.181 0.459 -0.036 -0.733 RESID 36 (H): -0.803 -0.054 0.090 0.446 -1.909 -0.226 RESID 37 (Y): -2.243 0.405 0.126 -2.603 -0.292 0.089 RESID 38 (D): 1.628 0.132 0.367 0.315 0.088 0.210 RESID 39 (K): 0.439 0.161 -0.255 -0.605 -0.861 -0.157 RESID 40 (A): 1.552 -0.153 -1.117 0.531 -1.489 -0.106 RESID 41 (K): -1.719 -0.299 0.132 0.062 -0.341 0.445 RESID 42 (E): 0.191 -0.308 1.068 0.927 0.420 -0.162 RESID 43 (L): -0.749 -0.155 0.361 0.167 0.315 0.265 RESID 44 (D): -1.069 0.108 -1.506 -0.327 -1.098 -0.142 RESID 45 (P): ----- 0.395 1.191 0.155 0.363 ----- RESID 46 (T): 0.628 0.006 -1.713 0.056 0.685 -0.348 RESID 47 (N): -2.237 -0.243 0.207 -0.002 0.580 -0.548 RESID 48 (M): 0.163 -0.355 -0.389 -0.312 0.663 0.218 RESID 49 (T): -2.415 -0.028 -0.681 -1.416 -0.143 0.174 RESID 50 (Y): 0.202 0.001 -1.159 -0.851 -1.023 -1.081 RESID 51 (I): -2.164 0.361 1.523 -0.428 0.643 -0.231 RESID 52 (T): -1.651 -0.103 1.350 -0.198 -0.584 -0.353 RESID 53 (N): 2.050 0.118 0.312 0.213 -2.085 0.355 RESID 54 (Q): -2.099 0.166 0.215 1.000 0.872 -0.416 RESID 55 (A): -0.884 0.080 0.031 0.951 1.258 0.318 RESID 56 (A): -1.043 -0.014 0.293 0.279 -0.051 -0.052 RESID 57 (V): -1.083 -0.291 -0.555 0.916 -0.987 -0.047 RESID 58 (Y): -3.122 -0.133 -0.466 2.373 -0.751 -0.157 RESID 59 (F): -0.346 -0.121 0.619 0.164 -0.326 -0.163 RESID 60 (E): 2.179 0.141 1.261 0.427 0.293 -0.484 RESID 61 (K): -0.242 0.091 -0.522 0.578 -0.130 -0.197 RESID 62 (G): 1.431 ----- -1.194 0.054 ----- 0.164 RESID 63 (D): -1.924 0.046 0.346 -2.444 -0.000 -0.196 RESID 64 (Y): 0.789 -0.186 0.735 -0.562 -0.947 -0.237 RESID 65 (N): 1.928 -0.068 0.277 -0.174 0.356 0.062 RESID 66 (K): 0.105 -0.097 0.067 -0.464 -0.069 0.291 RESID 67 (C): -2.963 -0.032 -0.376 0.232 -1.263 -0.399 RESID 68 (R): -1.877 0.377 -0.482 0.404 0.462 0.361 RESID 69 (E): -0.049 0.092 0.999 -0.280 0.369 -0.099 RESID 70 (L): 0.466 0.115 0.062 0.058 0.087 -0.189 RESID 71 (C): -0.725 0.054 0.044 0.694 1.407 0.106 RESID 72 (E): -1.125 0.037 0.965 0.865 0.312 0.631 RESID 73 (K): 0.485 0.161 -0.554 -0.608 -0.678 0.223 RESID 74 (A): -1.164 -0.044 -0.280 -0.058 0.164 0.444 RESID 75 (I): -0.715 -0.320 -1.434 1.206 0.807 -0.526 RESID 76 (E): -0.514 0.007 0.712 0.666 0.463 -0.525 RESID 77 (V): 0.641 -0.028 1.277 -0.118 0.748 0.241 RESID 78 (G): 2.558 ----- 0.689 1.165 ----- 0.473 RESID 79 (R): 0.841 0.054 3.240 0.801 -0.458 0.342 RESID 80 (E): 2.129 -0.002 -0.847 0.521 0.334 0.322 RESID 81 (N): -1.526 0.104 -1.218 1.426 0.797 -0.192 RESID 82 (R): 0.409 0.042 0.827 0.109 0.076 -0.015 RESID 83 (E): -0.638 -0.115 -0.270 0.217 -0.363 0.402 RESID 84 (D): 1.422 0.107 1.123 0.006 1.862 0.129 RESID 85 (Y): 2.493 0.018 0.519 0.891 -0.315 -0.371 RESID 86 (R): 1.341 -0.540 1.682 0.207 -0.075 0.800 RESID 87 (Q): -2.689 0.078 1.284 -0.741 0.978 -0.441 RESID 88 (I): 1.244 -0.122 0.156 -0.568 -0.806 -0.657 RESID 89 (A): -2.138 -0.041 1.809 0.795 1.934 -0.097 RESID 90 (K): 1.546 -0.012 0.187 1.849 1.135 -0.413 RESID 91 (A): 0.410 0.088 0.116 0.556 -0.226 -0.641 RESID 92 (Y): -3.348 0.400 0.509 0.357 0.801 -0.598 RESID 93 (A): -0.879 -0.038 -1.222 0.513 -0.323 -0.583 RESID 94 (R): -0.094 -0.082 0.034 -0.104 -2.147 0.005 RESID 95 (I): 0.188 -0.196 2.314 1.627 0.434 -0.582 RESID 96 (G): 1.892 ----- -1.056 1.658 ----- -0.049 RESID 97 (N): -1.303 -0.027 -0.466 -0.605 -1.154 0.624 RESID 98 (S): 1.558 -0.241 -2.414 0.181 -0.381 -0.045 RESID 99 (Y): -0.757 0.017 0.472 1.743 -0.545 -0.397 RESID 100 (F): 3.600 -0.396 2.644 0.624 0.695 0.271 RESID 101 (K): 1.428 0.227 -0.023 0.266 -0.086 -0.003 RESID 102 (E): -1.818 0.195 -1.687 0.451 1.674 -0.536 RESID 103 (E): -3.157 -0.461 0.075 -0.302 -2.874 0.187 RESID 104 (K): 0.861 0.138 0.938 -0.445 -0.494 -0.134 RESID 105 (Y): -1.877 -0.276 -0.575 1.209 0.403 -0.763 RESID 106 (K): -0.121 0.052 0.367 0.693 0.103 0.352 RESID 107 (D): 1.260 -0.194 -0.111 0.367 -0.455 -0.066 RESID 108 (A): -3.306 -0.061 -1.244 0.747 -0.909 0.308 RESID 109 (I): -1.188 -0.005 -0.217 -0.331 1.502 -0.133 RESID 110 (H): -1.537 0.215 1.493 -0.535 0.214 0.095 RESID 111 (F): -1.270 -0.294 0.828 2.447 -0.053 -0.160 RESID 112 (Y): 2.300 0.462 0.740 -1.302 -1.442 0.982 RESID 113 (N): 1.844 0.189 1.256 0.525 -0.847 0.410 RESID 114 (K): 3.090 0.036 0.497 0.745 -0.735 -0.271 RESID 115 (S): -3.635 -0.136 0.457 1.045 0.661 0.231 RESID 116 (L): -2.718 0.055 -0.438 0.170 1.312 0.704 RESID 117 (A): -0.564 -0.033 0.304 -0.125 -0.664 0.001 RESID 118 (E): 0.433 -0.039 0.414 0.366 -1.373 -0.410 RESID 119 (H): -2.744 -0.079 -0.660 1.414 1.860 -0.348 RESID 120 (R): 2.312 -0.080 -0.107 0.641 -0.170 -0.076 RESID 121 (T): -5.780 0.054 -0.261 -1.103 -0.153 -1.358 RESID 122 (P): ----- 0.136 ----- -0.720 -0.126 ----- RESID 123 (D): -1.183 -0.077 0.317 -0.498 -0.380 0.029 RESID 124 (V): 0.109 -0.158 -0.154 0.633 -0.334 -0.257 RESID 125 (L): 0.391 0.126 0.498 -0.002 0.268 -0.552 RESID 126 (K): -2.014 0.230 0.683 -0.425 0.202 -0.439 RESID 127 (K): 0.815 0.224 -0.521 -0.590 0.375 -0.769 RESID 128 (C): 0.285 -0.067 -0.073 0.214 -0.199 0.198 RESID 129 (Q): -1.487 0.249 1.256 -0.084 -0.447 0.061 RESID 130 (Q): 0.399 0.100 0.182 0.454 0.153 -0.011 RESID 131 (A): 0.628 -0.068 -1.064 -0.137 -0.068 -0.235 RESID 132 (E): -2.145 -0.188 0.068 0.046 0.572 0.562 RESID 133 (K): 1.593 -0.086 -0.595 0.408 0.192 -0.230 RESID 134 (I): -1.337 -0.304 0.533 0.311 0.584 -0.687 RESID 135 (L): -1.513 0.058 1.418 -0.415 0.602 -0.364 RESID 136 (K): -0.314 0.144 -0.138 -0.799 0.407 -0.029 RESID 137 (E): -0.891 0.107 -0.632 -0.797 0.168 0.054 RESID 138 (Q): 1.808 0.167 -0.971 -1.055 0.636 0.067 DATA CS_STAT_INFO N RMS: 1.760 ppm Count: 127 Average Difference: 0.293 +/- 1.742 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 133 Average Difference: 0.000 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 128 Average Difference: -0.174 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 129 Average Difference: -0.197 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 125 Average Difference: 0.074 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 127 Average Difference: 0.083 +/- 0.407 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 121.821 -4.118 RESID 10 (N): HA 4.524 4.524 4.536 -0.012 RESID 10 (N): C 177.151 177.151 177.204 -0.053 RESID 10 (N): CA 56.552 56.552 55.341 1.211 RESID 10 (N): CB 36.901 36.901 38.246 -1.345 RESID 10 (N): H 8.639 8.639 8.915 -0.276 RESID 11 (K): N 119.205 119.205 120.787 -1.582 RESID 11 (K): HA 4.059 4.059 4.009 0.050 RESID 11 (K): C 178.916 178.916 178.362 0.554 RESID 11 (K): CA 60.061 60.061 59.915 0.146 RESID 11 (K): CB 32.691 32.691 31.991 0.700 RESID 11 (K): H 7.559 7.559 8.474 -0.915 RESID 12 (K): N 119.881 119.881 118.345 1.536 RESID 12 (K): HA 4.055 4.055 4.122 -0.067 RESID 12 (K): C 179.607 179.607 179.347 0.260 RESID 12 (K): CA 59.430 59.430 58.689 0.741 RESID 12 (K): CB 32.412 32.412 31.752 0.660 RESID 12 (K): H 7.907 7.907 7.692 0.215 RESID 13 (Q): N 119.409 119.409 118.278 1.131 RESID 13 (Q): HA 4.104 4.104 4.072 0.032 RESID 13 (Q): C 178.532 178.532 178.167 0.365 RESID 13 (Q): CA 58.458 58.458 58.152 0.306 RESID 13 (Q): CB 28.259 28.259 28.037 0.222 RESID 13 (Q): H 8.338 8.338 7.752 0.586 RESID 14 (A): N 123.211 123.211 123.342 -0.131 RESID 14 (A): HA 3.772 3.772 3.862 -0.090 RESID 14 (A): C 178.458 178.458 179.286 -0.828 RESID 14 (A): CA 55.800 55.800 54.995 0.805 RESID 14 (A): CB 18.915 18.915 18.142 0.773 RESID 14 (A): H 8.327 8.327 8.454 -0.127 RESID 15 (L): N 117.307 117.307 119.414 -2.107 RESID 15 (L): HA 4.165 4.165 3.990 0.175 RESID 15 (L): C 179.730 179.730 178.881 0.849 RESID 15 (L): CA 57.941 57.941 57.773 0.168 RESID 15 (L): CB 42.085 42.085 41.651 0.433 RESID 15 (L): H 7.655 7.655 7.833 -0.178 RESID 16 (K): N 119.952 119.952 120.243 -0.291 RESID 16 (K): HA 4.111 4.111 4.110 0.001 RESID 16 (K): C 179.415 179.415 179.043 0.372 RESID 16 (K): CA 58.944 58.944 58.850 0.094 RESID 16 (K): CB 31.595 31.595 31.776 -0.181 RESID 16 (K): H 7.367 7.367 7.725 -0.358 RESID 17 (E): N 119.005 119.005 118.899 0.106 RESID 17 (E): HA 3.975 3.975 3.968 0.007 RESID 17 (E): C 179.079 179.079 178.919 0.160 RESID 17 (E): CA 59.337 59.337 58.761 0.576 RESID 17 (E): CB 28.601 28.601 29.077 -0.476 RESID 17 (E): H 7.980 7.980 8.326 -0.346 RESID 18 (K): N 120.489 120.489 120.969 -0.480 RESID 18 (K): HA 3.783 3.783 3.842 -0.059 RESID 18 (K): C 178.069 178.069 178.701 -0.632 RESID 18 (K): CA 60.251 60.251 59.978 0.273 RESID 18 (K): CB 31.055 31.055 32.484 -1.429 RESID 18 (K): H 8.613 8.613 8.220 0.393 RESID 19 (E): N 119.479 119.479 119.722 -0.243 RESID 19 (E): HA 4.087 4.087 3.975 0.112 RESID 19 (E): C 179.398 179.398 178.954 0.444 RESID 19 (E): CA 59.448 59.448 59.414 0.034 RESID 19 (E): CB 29.267 29.267 29.578 -0.311 RESID 19 (E): H 7.922 7.922 8.206 -0.284 RESID 20 (L): N 120.554 120.554 120.107 0.447 RESID 20 (L): HA 3.904 3.904 3.848 0.056 RESID 20 (L): C 181.275 181.275 179.134 2.141 RESID 20 (L): CA 57.742 57.742 57.504 0.238 RESID 20 (L): CB 40.112 40.112 40.462 -0.349 RESID 20 (L): H 7.863 7.863 8.428 -0.565 RESID 21 (G): N 109.231 109.231 107.105 2.126 RESID 21 (G): C 174.385 174.385 175.640 -1.255 RESID 21 (G): CA 48.076 48.076 46.904 1.171 RESID 21 (G): H 8.665 8.665 8.403 0.262 RESID 22 (N): N 122.002 122.002 120.061 1.941 RESID 22 (N): HA 4.626 4.626 4.461 0.165 RESID 22 (N): C 177.991 177.991 177.311 0.680 RESID 22 (N): CA 55.520 55.520 55.566 -0.046 RESID 22 (N): CB 37.460 37.460 38.466 -1.006 RESID 22 (N): H 9.024 9.024 7.888 1.136 RESID 23 (D): N 121.793 121.793 119.975 1.818 RESID 23 (D): HA 4.415 4.415 4.421 -0.006 RESID 23 (D): C 178.140 178.140 178.029 0.111 RESID 23 (D): CA 57.755 57.755 57.129 0.626 RESID 23 (D): CB 40.997 40.997 40.783 0.214 RESID 23 (D): H 8.195 8.195 8.147 0.048 RESID 24 (A): N 121.170 121.170 121.645 -0.475 RESID 24 (A): HA 4.195 4.195 4.041 0.154 RESID 24 (A): C 179.327 179.327 179.064 0.263 RESID 24 (A): CA 55.091 55.091 54.482 0.609 RESID 24 (A): CB 17.389 17.389 18.300 -0.911 RESID 24 (A): H 7.467 7.467 7.484 -0.017 RESID 25 (Y): N 121.325 121.325 119.808 1.517 RESID 25 (Y): HA 3.831 3.831 3.836 -0.005 RESID 25 (Y): C 179.867 179.867 178.139 1.728 RESID 25 (Y): CA 61.572 61.572 62.005 -0.433 RESID 25 (Y): CB 39.214 39.214 38.678 0.536 RESID 25 (Y): H 9.096 9.096 8.506 0.590 RESID 26 (K): N 120.929 120.929 117.804 3.125 RESID 26 (K): HA 3.994 3.994 4.156 -0.162 RESID 26 (K): C 177.839 177.839 177.138 0.701 RESID 26 (K): CA 59.247 59.247 58.413 0.835 RESID 26 (K): CB 32.440 32.440 32.401 0.039 RESID 26 (K): H 8.366 8.366 8.101 0.265 RESID 27 (K): N 117.106 117.106 117.601 -0.495 RESID 27 (K): HA 4.232 4.232 4.263 -0.031 RESID 27 (K): C 175.324 175.324 175.403 -0.079 RESID 27 (K): CA 56.265 56.265 55.809 0.456 RESID 27 (K): CB 32.526 32.526 32.285 0.241 RESID 27 (K): H 7.177 7.177 7.094 0.083 RESID 28 (K): N 113.543 113.543 115.447 -1.904 RESID 28 (K): HA 2.681 2.681 2.873 -0.193 RESID 28 (K): C 174.474 174.474 174.904 -0.430 RESID 28 (K): CA 56.903 56.903 57.451 -0.548 RESID 28 (K): CB 28.111 28.111 30.226 -2.115 RESID 28 (K): H 7.723 7.723 7.293 0.430 RESID 29 (D): N 119.251 119.251 119.872 -0.621 RESID 29 (D): HA 4.797 4.797 4.759 0.038 RESID 29 (D): C 177.042 177.042 175.888 1.154 RESID 29 (D): CA 51.142 51.142 51.782 -0.640 RESID 29 (D): CB 38.331 38.331 39.769 -1.438 RESID 29 (D): H 7.992 7.992 8.103 -0.111 RESID 30 (F): N 120.112 120.112 120.537 -0.425 RESID 30 (F): HA 4.255 4.255 4.132 0.123 RESID 30 (F): C 177.308 177.308 177.282 0.026 RESID 30 (F): CA 60.132 60.132 62.010 -1.878 RESID 30 (F): CB 37.682 37.682 38.734 -1.052 RESID 30 (F): H 7.265 7.265 7.498 -0.233 RESID 31 (D): N 119.332 119.332 119.518 -0.186 RESID 31 (D): HA 4.466 4.466 4.429 0.037 RESID 31 (D): C 179.221 179.221 178.790 0.431 RESID 31 (D): CA 57.756 57.756 58.101 -0.345 RESID 31 (D): CB 39.998 39.998 40.249 -0.251 RESID 31 (D): H 8.665 8.665 8.555 0.110 RESID 32 (T): N 118.678 118.678 116.793 1.885 RESID 32 (T): HA 3.793 3.793 4.040 -0.247 RESID 32 (T): C 175.714 175.714 176.255 -0.541 RESID 32 (T): CA 65.831 65.831 66.058 -0.227 RESID 32 (T): CB 67.220 67.220 68.673 -1.453 RESID 32 (T): H 7.344 7.344 7.666 -0.322 RESID 33 (A): N 123.065 123.065 125.789 -2.724 RESID 33 (A): HA 3.894 3.894 4.241 -0.347 RESID 33 (A): C 178.029 178.029 179.610 -1.581 RESID 33 (A): CA 56.260 56.260 55.316 0.945 RESID 33 (A): CB 18.047 18.047 18.342 -0.295 RESID 33 (A): H 8.030 8.030 8.500 -0.470 RESID 34 (L): N 114.841 114.841 118.708 -3.867 RESID 34 (L): HA 3.999 3.999 4.182 -0.183 RESID 34 (L): C 178.161 178.161 179.073 -0.912 RESID 34 (L): CA 58.525 58.525 57.690 0.835 RESID 34 (L): CB 42.114 42.114 41.925 0.189 RESID 34 (L): H 8.137 8.137 8.675 -0.538 RESID 35 (K): N 118.138 118.138 120.325 -2.187 RESID 35 (K): HA 4.054 4.054 3.948 0.106 RESID 35 (K): C 180.071 180.071 179.082 0.989 RESID 35 (K): CA 59.562 59.562 59.031 0.531 RESID 35 (K): CB 31.857 31.857 31.729 0.128 RESID 35 (K): H 7.282 7.282 8.014 -0.732 RESID 36 (H): N 118.114 118.114 119.447 -1.333 RESID 36 (H): HA 4.476 4.476 4.461 0.015 RESID 36 (H): C 177.998 177.998 177.961 0.037 RESID 36 (H): CA 59.763 59.763 59.574 0.189 RESID 36 (H): CB 28.203 28.203 30.025 -1.822 RESID 36 (H): H 7.441 7.441 7.811 -0.370 RESID 37 (Y): N 118.564 118.564 120.317 -1.753 RESID 37 (Y): HA 4.526 4.526 4.167 0.359 RESID 37 (Y): C 178.102 178.102 178.107 -0.005 RESID 37 (Y): CA 58.850 58.850 61.292 -2.442 RESID 37 (Y): CB 37.550 37.550 37.821 -0.271 RESID 37 (Y): H 8.687 8.687 8.708 -0.021 RESID 38 (D): N 119.837 119.837 118.507 1.330 RESID 38 (D): HA 4.466 4.466 4.411 0.055 RESID 38 (D): C 178.674 178.674 178.447 0.227 RESID 38 (D): CA 57.648 57.648 57.281 0.367 RESID 38 (D): CB 40.916 40.916 41.029 -0.113 RESID 38 (D): H 8.889 8.889 8.512 0.377 RESID 39 (K): N 120.361 120.361 120.731 -0.370 RESID 39 (K): HA 4.135 4.135 4.216 -0.081 RESID 39 (K): C 178.441 178.441 178.539 -0.098 RESID 39 (K): CA 58.144 58.144 58.604 -0.460 RESID 39 (K): CB 31.169 31.169 32.018 -0.849 RESID 39 (K): H 7.491 7.491 7.710 -0.219 RESID 40 (A): N 121.644 121.644 120.834 0.810 RESID 40 (A): HA 3.651 3.651 3.781 -0.130 RESID 40 (A): C 177.643 177.643 178.774 -1.131 RESID 40 (A): CA 55.836 55.836 55.457 0.379 RESID 40 (A): CB 16.420 16.420 17.950 -1.530 RESID 40 (A): H 8.268 8.268 8.489 -0.221 RESID 41 (K): N 116.080 116.080 117.078 -0.998 RESID 41 (K): HA 4.185 4.185 4.439 -0.254 RESID 41 (K): C 177.820 177.820 177.390 0.430 RESID 41 (K): CA 58.598 58.598 58.493 0.105 RESID 41 (K): CB 32.158 32.158 32.366 -0.208 RESID 41 (K): H 7.843 7.843 7.594 0.249 RESID 42 (E): N 117.455 117.455 117.352 0.103 RESID 42 (E): HA 3.964 3.964 4.168 -0.204 RESID 42 (E): C 179.200 179.200 178.488 0.712 RESID 42 (E): CA 58.659 58.659 58.397 0.262 RESID 42 (E): CB 30.102 30.102 29.771 0.331 RESID 42 (E): H 7.648 7.648 7.486 0.162 RESID 43 (L): N 118.635 118.635 119.177 -0.542 RESID 43 (L): HA 4.155 4.155 4.205 -0.050 RESID 43 (L): C 177.325 177.325 176.805 0.520 RESID 43 (L): CA 56.839 56.839 57.123 -0.284 RESID 43 (L): CB 43.710 43.710 42.792 0.918 RESID 43 (L): H 7.896 7.896 7.874 0.022 RESID 44 (D): N 115.803 115.803 115.736 0.067 RESID 44 (D): HA 5.126 5.126 5.015 0.111 RESID 44 (D): C 173.760 173.760 174.908 -1.148 RESID 44 (D): CA 51.218 51.218 52.046 -0.828 RESID 44 (D): CB 41.574 41.574 42.646 -1.072 RESID 44 (D): H 8.135 8.135 8.188 -0.053 RESID 45 (P): HA 4.942 4.942 4.533 0.409 RESID 45 (P): C 177.821 177.821 176.797 1.024 RESID 45 (P): CA 64.370 64.370 64.359 0.011 RESID 45 (P): CB 32.727 32.727 32.455 0.272 RESID 46 (T): N 107.971 107.971 106.391 1.580 RESID 46 (T): HA 4.294 4.294 4.226 0.068 RESID 46 (T): C 172.614 172.614 174.210 -1.596 RESID 46 (T): CA 61.468 61.468 62.052 -0.584 RESID 46 (T): CB 69.093 69.093 68.349 0.744 RESID 46 (T): H 7.774 7.774 8.221 -0.447 RESID 47 (N): N 119.032 119.032 122.300 -3.268 RESID 47 (N): HA 4.697 4.697 4.756 -0.059 RESID 47 (N): C 176.334 176.334 175.899 0.435 RESID 47 (N): CA 51.636 51.636 51.794 -0.158 RESID 47 (N): CB 39.596 39.596 38.843 0.753 RESID 47 (N): H 6.934 6.934 7.462 -0.528 RESID 48 (M): N 126.118 126.118 126.168 -0.050 RESID 48 (M): HA 3.894 3.894 4.107 -0.213 RESID 48 (M): C 176.775 176.775 176.931 -0.156 RESID 48 (M): CA 58.860 58.860 58.985 -0.125 RESID 48 (M): CB 33.061 33.061 31.581 1.480 RESID 48 (M): H 9.810 9.810 8.275 1.535 RESID 49 (T): N 115.234 115.234 116.819 -1.585 RESID 49 (T): HA 4.011 4.011 3.952 0.059 RESID 49 (T): C 176.164 176.164 176.579 -0.415 RESID 49 (T): CA 64.980 64.980 66.158 -1.178 RESID 49 (T): CB 68.242 68.242 68.345 -0.103 RESID 49 (T): H 8.090 8.090 7.838 0.252 RESID 50 (Y): N 120.071 120.071 119.712 0.359 RESID 50 (Y): HA 4.486 4.486 4.321 0.165 RESID 50 (Y): C 177.042 177.042 178.061 -1.019 RESID 50 (Y): CA 58.458 58.458 60.046 -1.588 RESID 50 (Y): CB 35.984 35.984 37.217 -1.233 RESID 50 (Y): H 6.527 6.527 7.608 -1.081 RESID 51 (I): N 117.326 117.326 119.167 -1.841 RESID 51 (I): HA 4.126 4.126 3.840 0.286 RESID 51 (I): C 179.150 179.150 178.103 1.047 RESID 51 (I): CA 64.224 64.224 65.086 -0.862 RESID 51 (I): CB 38.432 38.432 37.670 0.762 RESID 51 (I): H 7.199 7.199 7.489 -0.290 RESID 52 (T): N 113.374 113.374 112.684 0.690 RESID 52 (T): HA 3.858 3.858 3.935 -0.077 RESID 52 (T): C 177.878 177.878 176.646 1.232 RESID 52 (T): CA 65.977 65.977 65.942 0.035 RESID 52 (T): CB 67.512 67.512 68.533 -1.021 RESID 52 (T): H 8.208 8.208 8.180 0.028 RESID 53 (N): N 121.924 121.924 119.259 2.665 RESID 53 (N): HA 4.165 4.165 4.290 -0.125 RESID 53 (N): C 177.323 177.323 177.165 0.158 RESID 53 (N): CA 56.151 56.151 54.905 1.246 RESID 53 (N): CB 35.884 35.884 37.710 -1.826 RESID 53 (N): H 8.241 8.241 7.506 0.735 RESID 54 (Q): N 117.889 117.889 120.066 -2.177 RESID 54 (Q): HA 3.934 3.934 3.837 0.097 RESID 54 (Q): C 178.282 178.282 178.075 0.207 RESID 54 (Q): CA 59.963 59.963 58.866 1.097 RESID 54 (Q): CB 29.591 29.591 28.554 1.037 RESID 54 (Q): H 7.182 7.182 7.781 -0.599 RESID 55 (A): N 120.928 120.928 122.311 -1.383 RESID 55 (A): HA 4.114 4.114 4.202 -0.088 RESID 55 (A): C 179.380 179.380 179.416 -0.036 RESID 55 (A): CA 55.950 55.950 55.057 0.893 RESID 55 (A): CB 19.430 19.430 18.209 1.221 RESID 55 (A): H 8.342 8.342 7.903 0.439 RESID 56 (A): N 120.262 120.262 120.106 0.156 RESID 56 (A): HA 3.994 3.994 4.103 -0.109 RESID 56 (A): C 179.699 179.699 179.412 0.287 RESID 56 (A): CA 55.448 55.448 54.954 0.494 RESID 56 (A): CB 17.911 17.911 18.169 -0.258 RESID 56 (A): H 8.054 8.054 7.866 0.188 RESID 57 (V): N 117.872 117.872 118.781 -0.909 RESID 57 (V): HA 3.372 3.372 4.045 -0.673 RESID 57 (V): C 177.644 177.644 178.209 -0.565 RESID 57 (V): CA 67.187 67.187 66.080 1.107 RESID 57 (V): CB 30.667 30.667 31.091 -0.424 RESID 57 (V): H 7.432 7.432 7.512 -0.080 RESID 58 (Y): N 116.392 116.392 119.361 -2.969 RESID 58 (Y): HA 3.954 3.954 4.080 -0.126 RESID 58 (Y): C 177.325 177.325 178.038 -0.713 RESID 58 (Y): CA 64.370 64.370 62.212 2.158 RESID 58 (Y): CB 37.190 37.190 37.609 -0.419 RESID 58 (Y): H 7.658 7.658 7.786 -0.128 RESID 59 (F): N 120.039 120.039 119.527 0.512 RESID 59 (F): HA 3.813 3.813 3.819 -0.006 RESID 59 (F): C 178.548 178.548 177.172 1.376 RESID 59 (F): CA 62.070 62.070 61.554 0.516 RESID 59 (F): CB 38.693 38.693 39.303 -0.610 RESID 59 (F): H 8.591 8.591 8.439 0.152 RESID 60 (E): N 121.020 121.020 117.399 3.621 RESID 60 (E): HA 4.034 4.034 4.002 0.032 RESID 60 (E): C 178.836 178.836 178.050 0.786 RESID 60 (E): CA 58.890 58.890 57.987 0.903 RESID 60 (E): CB 28.860 28.860 28.968 -0.108 RESID 60 (E): H 8.085 8.085 7.791 0.294 RESID 61 (K): N 115.767 115.767 116.624 -0.857 RESID 61 (K): HA 4.074 4.074 4.031 0.043 RESID 61 (K): C 176.582 176.582 177.371 -0.789 RESID 61 (K): CA 57.154 57.154 56.714 0.440 RESID 61 (K): CB 32.774 32.774 33.049 -0.275 RESID 61 (K): H 7.675 7.675 7.892 -0.217 RESID 62 (G): N 107.292 107.292 106.711 0.581 RESID 62 (G): C 172.915 172.915 173.856 -0.941 RESID 62 (G): CA 44.512 44.512 44.388 0.124 RESID 62 (G): H 7.488 7.488 7.566 -0.078 RESID 63 (D): N 120.929 120.929 123.223 -2.294 RESID 63 (D): HA 4.696 4.696 4.790 -0.094 RESID 63 (D): C 175.962 175.962 175.272 0.690 RESID 63 (D): CA 50.920 50.920 53.036 -2.116 RESID 63 (D): CB 39.482 39.482 39.783 -0.301 RESID 63 (D): H 7.865 7.865 8.145 -0.280 RESID 64 (Y): N 122.072 122.072 121.091 0.981 RESID 64 (Y): HA 3.974 3.974 4.131 -0.157 RESID 64 (Y): C 177.839 177.839 177.102 0.737 RESID 64 (Y): CA 60.908 60.908 61.602 -0.694 RESID 64 (Y): CB 36.905 36.905 37.828 -0.923 RESID 64 (Y): H 7.103 7.103 7.345 -0.242 RESID 65 (N): N 118.456 118.456 116.332 2.124 RESID 65 (N): HA 4.315 4.315 4.264 0.051 RESID 65 (N): C 177.432 177.432 177.112 0.320 RESID 65 (N): CA 56.990 56.990 57.146 -0.156 RESID 65 (N): CB 38.213 38.213 38.057 0.156 RESID 65 (N): H 8.742 8.742 8.728 0.014 RESID 66 (K): N 121.459 121.459 120.643 0.816 RESID 66 (K): HA 3.884 3.884 3.899 -0.015 RESID 66 (K): C 178.193 178.193 177.729 0.464 RESID 66 (K): CA 57.756 57.756 58.068 -0.312 RESID 66 (K): CB 31.757 31.757 31.411 0.346 RESID 66 (K): H 7.619 7.619 7.719 -0.100 RESID 67 (C): N 116.063 116.063 118.581 -2.518 RESID 67 (C): HA 4.034 4.034 4.190 -0.156 RESID 67 (C): C 176.346 176.346 176.757 -0.411 RESID 67 (C): CA 62.672 62.672 62.644 0.028 RESID 67 (C): CB 26.239 26.239 27.375 -1.136 RESID 67 (C): H 7.860 7.860 7.796 0.064 RESID 68 (R): N 118.942 118.942 121.062 -2.120 RESID 68 (R): HA 4.183 4.183 3.831 0.352 RESID 68 (R): C 177.441 177.441 177.910 -0.469 RESID 68 (R): CA 59.337 59.337 59.150 0.187 RESID 68 (R): CB 29.733 29.733 29.197 0.536 RESID 68 (R): H 8.257 8.257 7.819 0.438 RESID 69 (E): N 119.700 119.700 120.020 -0.320 RESID 69 (E): HA 3.994 3.994 3.961 0.033 RESID 69 (E): C 180.035 180.035 179.100 0.935 RESID 69 (E): CA 59.261 59.261 59.343 -0.082 RESID 69 (E): CB 29.764 29.764 29.041 0.723 RESID 69 (E): H 7.974 7.974 8.017 -0.043 RESID 70 (L): N 119.268 119.268 118.854 0.414 RESID 70 (L): HA 4.104 4.104 4.053 0.051 RESID 70 (L): C 179.038 179.038 178.935 0.103 RESID 70 (L): CA 57.555 57.555 57.664 -0.109 RESID 70 (L): CB 42.105 42.105 42.008 0.097 RESID 70 (L): H 8.078 8.078 8.255 -0.177 RESID 71 (C): N 118.150 118.150 119.523 -1.373 RESID 71 (C): HA 3.904 3.904 3.889 0.015 RESID 71 (C): C 176.670 176.670 176.715 -0.045 RESID 71 (C): CA 65.758 65.758 65.173 0.585 RESID 71 (C): CB 28.359 28.359 27.016 1.343 RESID 71 (C): H 8.525 8.525 8.357 0.168 RESID 72 (E): N 118.476 118.476 120.067 -1.591 RESID 72 (E): HA 3.934 3.934 3.794 0.140 RESID 72 (E): C 179.660 179.660 178.506 1.154 RESID 72 (E): CA 60.351 60.351 59.672 0.679 RESID 72 (E): CB 29.563 29.563 29.389 0.174 RESID 72 (E): H 8.300 8.300 8.181 0.119 RESID 73 (K): N 120.889 120.889 120.090 0.799 RESID 73 (K): HA 4.205 4.205 4.023 0.182 RESID 73 (K): C 178.193 178.193 178.668 -0.475 RESID 73 (K): CA 58.232 58.232 59.050 -0.818 RESID 73 (K): CB 31.369 31.369 32.031 -0.662 RESID 73 (K): H 7.705 7.705 7.507 0.198 RESID 74 (A): N 121.229 121.229 122.535 -1.306 RESID 74 (A): HA 3.914 3.914 4.011 -0.097 RESID 74 (A): C 179.242 179.242 179.568 -0.326 RESID 74 (A): CA 55.135 55.135 55.175 -0.040 RESID 74 (A): CB 18.527 18.527 18.389 0.138 RESID 74 (A): H 8.790 8.790 8.324 0.466 RESID 75 (I): N 118.494 118.494 119.140 -0.646 RESID 75 (I): HA 3.312 3.312 3.451 -0.139 RESID 75 (I): C 176.836 176.836 177.767 -0.931 RESID 75 (I): CA 66.184 66.184 65.920 0.264 RESID 75 (I): CB 38.392 38.392 37.564 0.828 RESID 75 (I): H 8.043 8.043 8.551 -0.508 RESID 76 (E): N 119.775 119.775 120.842 -1.067 RESID 76 (E): HA 4.044 4.044 3.918 0.126 RESID 76 (E): C 179.716 179.716 179.189 0.527 RESID 76 (E): CA 59.986 59.986 59.840 0.146 RESID 76 (E): CB 29.664 29.664 29.713 -0.049 RESID 76 (E): H 7.515 7.515 8.164 -0.649 RESID 77 (V): N 120.392 120.392 119.447 0.945 RESID 77 (V): HA 3.743 3.743 3.676 0.067 RESID 77 (V): C 179.291 179.291 178.188 1.103 RESID 77 (V): CA 66.413 66.413 66.063 0.350 RESID 77 (V): CB 32.432 32.432 31.756 0.676 RESID 77 (V): H 8.211 8.211 8.328 -0.117 RESID 78 (G): N 109.996 109.996 106.943 3.053 RESID 78 (G): C 176.722 176.722 175.705 1.017 RESID 78 (G): CA 48.073 48.073 46.932 1.141 RESID 78 (G): H 9.230 9.230 8.746 0.484 RESID 79 (R): N 121.556 121.556 121.281 0.275 RESID 79 (R): HA 4.185 4.185 4.136 0.049 RESID 79 (R): C 180.549 180.549 178.001 2.548 RESID 79 (R): CA 59.337 59.337 58.908 0.429 RESID 79 (R): CB 29.764 29.764 30.376 -0.612 RESID 79 (R): H 8.932 8.932 8.528 0.404 RESID 80 (E): N 119.918 119.918 118.791 1.127 RESID 80 (E): HA 4.155 4.155 4.174 -0.019 RESID 80 (E): C 177.361 177.361 177.920 -0.559 RESID 80 (E): CA 59.103 59.103 58.581 0.521 RESID 80 (E): CB 29.867 29.867 29.963 -0.096 RESID 80 (E): H 7.995 7.995 7.690 0.305 RESID 81 (N): N 114.100 114.100 117.012 -2.912 RESID 81 (N): HA 4.827 4.827 4.772 0.055 RESID 81 (N): C 173.323 173.323 173.609 -0.286 RESID 81 (N): CA 53.843 53.843 52.110 1.733 RESID 81 (N): CB 39.797 39.797 37.987 1.810 RESID 81 (N): H 7.745 7.745 8.046 -0.301 RESID 82 (R): N 116.935 116.935 113.399 3.536 RESID 82 (R): HA 4.040 4.040 3.932 0.108 RESID 82 (R): C 175.855 175.855 175.919 -0.064 RESID 82 (R): CA 57.010 57.010 56.718 0.292 RESID 82 (R): CB 26.741 26.741 27.019 -0.278 RESID 82 (R): H 7.844 7.844 7.614 0.230 RESID 83 (E): N 118.693 118.693 119.741 -1.048 RESID 83 (E): HA 4.152 4.152 4.254 -0.102 RESID 83 (E): C 175.359 175.359 176.352 -0.993 RESID 83 (E): CA 56.058 56.058 55.437 0.621 RESID 83 (E): CB 30.757 30.757 30.924 -0.167 RESID 83 (E): H 8.500 8.500 8.074 0.426 RESID 84 (D): N 122.634 122.634 121.744 0.890 RESID 84 (D): HA 4.413 4.413 4.269 0.144 RESID 84 (D): C 178.282 178.282 177.478 0.804 RESID 84 (D): CA 55.170 55.170 54.994 0.176 RESID 84 (D): CB 42.922 42.922 41.016 1.906 RESID 84 (D): H 8.688 8.688 8.514 0.174 RESID 85 (Y): N 126.492 126.492 125.347 1.145 RESID 85 (Y): HA 4.319 4.319 4.303 0.016 RESID 85 (Y): C 177.239 177.239 176.900 0.339 RESID 85 (Y): CA 60.059 60.059 59.675 0.384 RESID 85 (Y): CB 37.482 37.482 37.705 -0.223 RESID 85 (Y): H 8.028 8.028 7.877 0.151 RESID 86 (R): N 121.266 121.266 120.285 0.981 RESID 86 (R): HA 3.659 3.659 4.218 -0.559 RESID 86 (R): C 180.383 180.383 178.938 1.445 RESID 86 (R): CA 59.255 59.255 59.562 -0.307 RESID 86 (R): CB 29.453 29.453 29.417 0.036 RESID 86 (R): H 8.143 8.143 7.949 0.194 RESID 87 (Q): N 117.112 117.112 118.631 -1.519 RESID 87 (Q): HA 4.200 4.200 4.136 0.064 RESID 87 (Q): C 179.575 179.575 178.523 1.052 RESID 87 (Q): CA 57.661 57.661 58.105 -0.444 RESID 87 (Q): CB 28.787 28.787 27.960 0.827 RESID 87 (Q): H 7.778 7.778 8.625 -0.847 RESID 88 (I): N 121.842 121.842 121.048 0.794 RESID 88 (I): HA 3.446 3.446 3.665 -0.219 RESID 88 (I): C 178.069 178.069 178.128 -0.059 RESID 88 (I): CA 64.830 64.830 65.318 -0.488 RESID 88 (I): CB 36.994 36.994 37.730 -0.736 RESID 88 (I): H 7.240 7.240 7.595 -0.355 RESID 89 (A): N 120.560 120.560 122.358 -1.798 RESID 89 (A): HA 4.355 4.355 4.397 -0.042 RESID 89 (A): C 182.001 182.001 179.744 2.257 RESID 89 (A): CA 56.408 56.408 55.688 0.720 RESID 89 (A): CB 20.312 20.312 18.492 1.820 RESID 89 (A): H 8.583 8.583 8.610 -0.027 RESID 90 (K): N 120.302 120.302 117.858 2.444 RESID 90 (K): HA 4.165 4.165 4.160 0.005 RESID 90 (K): C 178.884 178.884 178.945 -0.061 RESID 90 (K): CA 59.523 59.523 57.864 1.659 RESID 90 (K): CB 32.805 32.805 31.877 0.928 RESID 90 (K): H 7.604 7.604 7.779 -0.175 RESID 91 (A): N 124.336 124.336 123.870 0.466 RESID 91 (A): HA 4.183 4.183 4.121 0.062 RESID 91 (A): C 179.770 179.770 179.540 0.230 RESID 91 (A): CA 55.520 55.520 54.952 0.568 RESID 91 (A): CB 17.816 17.816 18.056 -0.240 RESID 91 (A): H 7.595 7.595 8.462 -0.867 RESID 92 (Y): N 115.829 115.829 119.187 -3.358 RESID 92 (Y): HA 4.571 4.571 4.191 0.380 RESID 92 (Y): C 178.689 178.689 178.187 0.502 RESID 92 (Y): CA 61.813 61.813 61.570 0.243 RESID 92 (Y): CB 38.578 38.578 37.768 0.810 RESID 92 (Y): H 7.915 7.915 8.579 -0.664 RESID 93 (A): N 120.944 120.944 121.955 -1.011 RESID 93 (A): HA 4.185 4.185 4.429 -0.244 RESID 93 (A): C 178.416 178.416 180.005 -1.589 RESID 93 (A): CA 55.950 55.950 55.133 0.817 RESID 93 (A): CB 18.002 18.002 18.383 -0.380 RESID 93 (A): H 8.221 8.221 8.529 -0.308 RESID 94 (R): N 119.009 119.009 118.792 0.217 RESID 94 (R): HA 4.047 4.047 4.002 0.045 RESID 94 (R): C 179.238 179.238 178.926 0.312 RESID 94 (R): CA 59.223 59.223 59.569 -0.346 RESID 94 (R): CB 27.950 27.950 30.257 -2.307 RESID 94 (R): H 7.999 7.999 7.946 0.053 RESID 95 (I): N 120.696 120.696 120.659 0.037 RESID 95 (I): HA 3.370 3.370 3.572 -0.202 RESID 95 (I): C 180.301 180.301 178.055 2.246 RESID 95 (I): CA 66.708 66.708 65.237 1.471 RESID 95 (I): CB 37.811 37.811 37.465 0.346 RESID 95 (I): H 7.833 7.833 8.700 -0.867 RESID 96 (G): N 108.871 108.871 106.626 2.245 RESID 96 (G): C 174.651 174.651 175.815 -1.164 RESID 96 (G): CA 48.910 48.910 47.165 1.745 RESID 96 (G): H 8.647 8.647 8.858 -0.211 RESID 97 (N): N 120.231 120.231 120.597 -0.366 RESID 97 (N): HA 4.859 4.859 5.073 -0.214 RESID 97 (N): C 178.056 178.056 178.114 -0.058 RESID 97 (N): CA 55.334 55.334 56.179 -0.845 RESID 97 (N): CB 37.739 37.739 39.062 -1.323 RESID 97 (N): H 9.392 9.392 8.415 0.977 RESID 98 (S): N 119.411 119.411 117.538 1.873 RESID 98 (S): HA 3.983 3.983 4.308 -0.325 RESID 98 (S): C 174.046 174.046 176.657 -2.611 RESID 98 (S): CA 62.700 62.700 62.478 0.222 RESID 98 (S): CB 62.675 62.675 63.015 -0.340 RESID 98 (S): H 8.485 8.485 8.511 -0.026 RESID 99 (Y): N 121.027 121.027 121.797 -0.770 RESID 99 (Y): HA 4.385 4.385 4.397 -0.012 RESID 99 (Y): C 178.606 178.606 178.113 0.493 RESID 99 (Y): CA 62.037 62.037 60.443 1.594 RESID 99 (Y): CB 37.277 37.277 37.809 -0.532 RESID 99 (Y): H 7.370 7.370 7.776 -0.406 RESID 100 (F): N 123.698 123.698 120.161 3.537 RESID 100 (F): HA 3.635 3.635 4.070 -0.435 RESID 100 (F): C 179.898 179.898 177.141 2.757 RESID 100 (F): CA 62.062 62.062 61.505 0.557 RESID 100 (F): CB 40.139 40.139 39.456 0.683 RESID 100 (F): H 9.013 9.013 8.718 0.295 RESID 101 (K): N 118.902 118.902 115.539 3.363 RESID 101 (K): HA 4.105 4.105 3.886 0.219 RESID 101 (K): C 177.609 177.609 177.467 0.142 RESID 101 (K): CA 57.734 57.734 57.090 0.644 RESID 101 (K): CB 31.574 31.574 31.509 0.065 RESID 101 (K): H 8.164 8.164 8.045 0.119 RESID 102 (E): N 115.711 115.711 117.408 -1.697 RESID 102 (E): HA 4.272 4.272 4.135 0.137 RESID 102 (E): C 174.433 174.433 176.264 -1.831 RESID 102 (E): CA 56.337 56.337 56.171 0.166 RESID 102 (E): CB 31.222 31.222 30.195 1.027 RESID 102 (E): H 6.833 6.833 7.421 -0.588 RESID 103 (E): N 112.620 112.620 116.068 -3.448 RESID 103 (E): HA 2.649 2.649 2.988 -0.339 RESID 103 (E): C 174.956 174.956 174.396 0.560 RESID 103 (E): CA 57.082 57.082 56.966 0.116 RESID 103 (E): CB 26.081 26.081 28.426 -2.345 RESID 103 (E): H 7.640 7.640 7.662 -0.022 RESID 104 (K): N 121.427 121.427 120.431 0.996 RESID 104 (K): HA 4.468 4.468 4.425 0.043 RESID 104 (K): C 177.520 177.520 176.048 1.472 RESID 104 (K): CA 53.824 53.824 54.296 -0.472 RESID 104 (K): CB 30.922 30.922 31.375 -0.453 RESID 104 (K): H 7.772 7.772 8.145 -0.373 RESID 105 (Y): N 117.967 117.967 119.982 -2.015 RESID 105 (Y): HA 3.947 3.947 4.233 -0.286 RESID 105 (Y): C 177.255 177.255 177.810 -0.555 RESID 105 (Y): CA 62.596 62.596 61.610 0.986 RESID 105 (Y): CB 38.484 38.484 38.218 0.266 RESID 105 (Y): H 6.795 6.795 7.472 -0.677 RESID 106 (K): N 119.458 119.458 119.248 0.210 RESID 106 (K): HA 3.975 3.975 3.984 -0.009 RESID 106 (K): C 179.224 179.224 178.758 0.466 RESID 106 (K): CA 60.318 60.318 59.475 0.843 RESID 106 (K): CB 31.858 31.858 31.663 0.195 RESID 106 (K): H 8.743 8.743 8.522 0.221 RESID 107 (D): N 119.634 119.634 119.659 -0.025 RESID 107 (D): HA 4.195 4.195 4.325 -0.130 RESID 107 (D): C 177.520 177.520 177.868 -0.348 RESID 107 (D): CA 57.196 57.196 57.323 -0.127 RESID 107 (D): CB 39.787 39.787 39.904 -0.117 RESID 107 (D): H 7.483 7.483 7.535 -0.052 RESID 108 (A): N 120.467 120.467 123.623 -3.156 RESID 108 (A): HA 4.053 4.053 4.112 -0.059 RESID 108 (A): C 177.963 177.963 179.417 -1.454 RESID 108 (A): CA 56.058 56.058 55.193 0.865 RESID 108 (A): CB 17.795 17.795 18.731 -0.936 RESID 108 (A): H 8.039 8.039 8.024 0.015 RESID 109 (I): N 116.973 116.973 117.710 -0.737 RESID 109 (I): HA 3.882 3.882 3.896 -0.014 RESID 109 (I): C 177.475 177.475 177.642 -0.167 RESID 109 (I): CA 65.947 65.947 66.050 -0.103 RESID 109 (I): CB 39.394 39.394 37.910 1.484 RESID 109 (I): H 8.305 8.305 8.539 -0.234 RESID 110 (H): N 119.014 119.014 120.606 -1.592 RESID 110 (H): HA 4.232 4.232 4.025 0.207 RESID 110 (H): C 178.494 178.494 176.995 1.499 RESID 110 (H): CA 59.968 59.968 60.436 -0.468 RESID 110 (H): CB 29.898 29.898 29.665 0.233 RESID 110 (H): H 7.644 7.644 7.671 -0.027 RESID 111 (F): N 116.069 116.069 117.408 -1.339 RESID 111 (F): HA 3.947 3.947 4.234 -0.287 RESID 111 (F): C 178.919 178.919 178.008 0.911 RESID 111 (F): CA 63.889 63.889 61.638 2.251 RESID 111 (F): CB 38.742 38.742 38.809 -0.067 RESID 111 (F): H 7.731 7.731 7.909 -0.178 RESID 112 (Y): N 122.350 122.350 121.156 1.194 RESID 112 (Y): HA 4.592 4.592 4.372 0.220 RESID 112 (Y): C 178.759 178.759 178.472 0.287 RESID 112 (Y): CA 58.696 58.696 59.169 -0.473 RESID 112 (Y): CB 36.262 36.262 37.585 -1.323 RESID 112 (Y): H 9.586 9.586 8.598 0.988 RESID 113 (N): N 118.773 118.773 116.751 2.022 RESID 113 (N): HA 4.536 4.536 4.401 0.135 RESID 113 (N): C 179.016 179.016 177.810 1.206 RESID 113 (N): CA 56.710 56.710 56.083 0.627 RESID 113 (N): CB 37.532 37.532 38.358 -0.826 RESID 113 (N): H 8.939 8.939 8.621 0.318 RESID 114 (K): N 121.153 121.153 119.105 2.048 RESID 114 (K): HA 3.761 3.761 3.776 -0.015 RESID 114 (K): C 178.601 178.601 178.201 0.400 RESID 114 (K): CA 59.409 59.409 58.771 0.638 RESID 114 (K): CB 30.541 30.541 31.579 -1.038 RESID 114 (K): H 7.343 7.343 7.433 -0.090 RESID 115 (S): N 112.124 112.124 116.982 -4.858 RESID 115 (S): HA 4.208 4.208 4.411 -0.203 RESID 115 (S): C 176.635 176.635 176.078 0.557 RESID 115 (S): CA 62.616 62.616 61.424 1.192 RESID 115 (S): CB 63.713 63.713 62.726 0.987 RESID 115 (S): H 8.017 8.017 7.915 0.102 RESID 116 (L): N 117.778 117.778 120.836 -3.058 RESID 116 (L): HA 4.151 4.151 4.134 0.017 RESID 116 (L): C 178.034 178.034 178.426 -0.392 RESID 116 (L): CA 57.010 57.010 56.637 0.373 RESID 116 (L): CB 42.114 42.114 40.563 1.551 RESID 116 (L): H 8.741 8.741 8.536 0.205 RESID 117 (A): N 119.035 119.035 119.370 -0.335 RESID 117 (A): HA 4.049 4.049 4.097 -0.048 RESID 117 (A): C 179.291 179.291 178.787 0.504 RESID 117 (A): CA 54.031 54.031 54.239 -0.208 RESID 117 (A): CB 18.189 18.189 18.684 -0.495 RESID 117 (A): H 7.657 7.657 7.443 0.214 RESID 118 (E): N 116.735 116.735 117.131 -0.396 RESID 118 (E): HA 4.352 4.352 4.323 0.029 RESID 118 (E): C 176.847 176.847 176.803 0.044 RESID 118 (E): CA 57.641 57.641 57.276 0.365 RESID 118 (E): CB 30.395 30.395 31.529 -1.134 RESID 118 (E): H 7.318 7.318 7.649 -0.331 RESID 119 (H): N 117.007 117.007 119.610 -2.603 RESID 119 (H): HA 4.792 4.792 4.835 -0.043 RESID 119 (H): C 172.886 172.886 173.598 -0.712 RESID 119 (H): CA 55.779 55.779 54.541 1.238 RESID 119 (H): CB 33.689 33.689 31.778 1.911 RESID 119 (H): H 8.399 8.399 8.686 -0.287 RESID 120 (R): N 130.659 130.659 128.450 2.209 RESID 120 (R): HA 4.152 4.152 4.275 -0.123 RESID 120 (R): C 175.063 175.063 175.296 -0.233 RESID 120 (R): CA 57.827 57.827 56.894 0.933 RESID 120 (R): CB 29.737 29.737 29.634 0.102 RESID 120 (R): H 8.806 8.806 8.910 -0.104 RESID 121 (T): N 113.999 113.999 118.414 -4.415 RESID 121 (T): HA 4.787 4.787 4.756 0.031 RESID 121 (T): C 173.217 173.217 173.137 0.080 RESID 121 (T): CA 57.638 57.638 58.185 -0.547 RESID 121 (T): CB 70.679 70.679 70.858 -0.179 RESID 121 (T): H 6.599 6.599 7.769 -1.170 RESID 122 (P): HA 4.256 4.256 4.295 -0.039 RESID 122 (P): CA 64.809 64.809 64.917 -0.108 RESID 122 (P): CB 31.760 31.760 31.757 0.003 RESID 123 (D): N 115.898 115.898 118.861 -2.963 RESID 123 (D): HA 4.292 4.292 4.342 -0.050 RESID 123 (D): C 178.477 178.477 178.411 0.066 RESID 123 (D): CA 56.844 56.844 57.900 -1.056 RESID 123 (D): CB 40.159 40.159 40.315 -0.156 RESID 123 (D): H 8.642 8.642 8.773 -0.131 RESID 124 (V): N 119.650 119.650 118.913 0.737 RESID 124 (V): HA 3.332 3.332 3.492 -0.160 RESID 124 (V): C 177.166 177.166 177.284 -0.118 RESID 124 (V): CA 66.133 66.133 65.140 0.993 RESID 124 (V): CB 31.129 31.129 31.136 -0.007 RESID 124 (V): H 7.045 7.045 7.315 -0.270 RESID 125 (L): N 121.626 121.626 122.325 -0.699 RESID 125 (L): HA 3.927 3.927 3.768 0.159 RESID 125 (L): C 178.548 178.548 178.001 0.547 RESID 125 (L): CA 58.671 58.671 58.591 0.080 RESID 125 (L): CB 41.866 41.866 41.667 0.199 RESID 125 (L): H 7.547 7.547 8.091 -0.544 RESID 126 (K): N 117.377 117.377 119.364 -1.987 RESID 126 (K): HA 4.014 4.014 3.825 0.189 RESID 126 (K): C 179.345 179.345 178.765 0.580 RESID 126 (K): CA 59.462 59.462 59.554 -0.092 RESID 126 (K): CB 32.367 32.367 32.156 0.211 RESID 126 (K): H 7.795 7.795 8.322 -0.527 RESID 127 (K): N 119.985 119.985 119.023 0.962 RESID 127 (K): HA 3.903 3.903 3.715 0.188 RESID 127 (K): C 177.910 177.910 178.495 -0.585 RESID 127 (K): CA 58.127 58.127 58.597 -0.471 RESID 127 (K): CB 31.595 31.595 31.291 0.304 RESID 127 (K): H 7.342 7.342 7.858 -0.516 RESID 128 (C): N 119.772 119.772 119.592 0.180 RESID 128 (C): HA 4.071 4.071 4.152 -0.081 RESID 128 (C): C 176.718 176.718 176.679 0.039 RESID 128 (C): CA 63.133 63.133 62.812 0.321 RESID 128 (C): CB 26.288 26.288 26.469 -0.181 RESID 128 (C): H 8.271 8.271 8.137 0.134 RESID 129 (Q): N 117.454 117.454 118.489 -1.035 RESID 129 (Q): HA 4.163 4.163 4.076 0.087 RESID 129 (Q): C 179.492 179.492 178.365 1.127 RESID 129 (Q): CA 59.037 59.037 59.050 -0.013 RESID 129 (Q): CB 28.057 28.057 28.470 -0.413 RESID 129 (Q): H 8.277 8.277 8.131 0.146 RESID 130 (Q): N 120.672 120.672 120.167 0.505 RESID 130 (Q): HA 4.124 4.124 4.064 0.060 RESID 130 (Q): C 178.388 178.388 178.197 0.191 RESID 130 (Q): CA 59.130 59.130 58.547 0.583 RESID 130 (Q): CB 28.336 28.336 28.146 0.190 RESID 130 (Q): H 8.209 8.209 8.021 0.188 RESID 131 (A): N 121.550 121.550 121.846 -0.296 RESID 131 (A): HA 4.022 4.022 4.106 -0.084 RESID 131 (A): C 178.280 178.280 179.337 -1.057 RESID 131 (A): CA 55.499 55.499 55.628 -0.129 RESID 131 (A): CB 18.589 18.589 18.941 -0.352 RESID 131 (A): H 8.488 8.488 8.571 -0.083 RESID 132 (E): N 116.853 116.853 117.898 -1.045 RESID 132 (E): HA 3.882 3.882 4.053 -0.171 RESID 132 (E): C 178.937 178.937 179.025 -0.088 RESID 132 (E): CA 59.803 59.803 59.120 0.683 RESID 132 (E): CB 30.321 30.321 29.459 0.862 RESID 132 (E): H 8.516 8.516 8.073 0.443 RESID 133 (K): N 120.138 120.138 118.550 1.588 RESID 133 (K): HA 3.994 3.994 4.133 -0.139 RESID 133 (K): C 178.618 178.618 178.859 -0.241 RESID 133 (K): CA 59.503 59.503 58.949 0.554 RESID 133 (K): CB 32.412 32.412 32.382 0.030 RESID 133 (K): H 7.867 7.867 7.912 -0.045 RESID 134 (I): N 119.746 119.746 121.794 -2.048 RESID 134 (I): HA 3.612 3.612 3.919 -0.307 RESID 134 (I): C 178.884 178.884 178.239 0.645 RESID 134 (I): CA 64.902 64.902 64.801 0.101 RESID 134 (I): CB 38.204 38.204 37.818 0.386 RESID 134 (I): H 7.747 7.747 8.106 -0.359 RESID 135 (L): N 119.242 119.242 119.347 -0.105 RESID 135 (L): HA 4.007 4.007 3.873 0.134 RESID 135 (L): C 179.471 179.471 178.378 1.093 RESID 135 (L): CA 57.661 57.661 57.699 -0.038 RESID 135 (L): CB 42.304 42.304 41.646 0.658 RESID 135 (L): H 7.735 7.735 8.247 -0.512 RESID 136 (K): N 117.964 117.964 120.339 -2.375 RESID 136 (K): HA 4.161 4.161 4.289 -0.128 RESID 136 (K): C 178.246 178.246 178.147 0.099 RESID 136 (K): CA 58.119 58.119 58.864 -0.745 RESID 136 (K): CB 32.440 32.440 32.135 0.305 RESID 136 (K): H 7.810 7.810 7.846 -0.036 RESID 137 (E): N 117.818 117.818 117.831 -0.013 RESID 137 (E): HA 4.245 4.245 4.136 0.109 RESID 137 (E): C 177.095 177.095 178.023 -0.928 RESID 137 (E): CA 57.482 57.482 58.373 -0.891 RESID 137 (E): CB 29.640 29.640 29.802 -0.162 RESID 137 (E): H 7.793 7.793 7.714 0.079 RESID 138 (Q): N 118.229 118.229 117.620 0.609 RESID 138 (Q): HA 4.403 4.403 4.282 0.121 RESID 138 (Q): C 175.413 175.413 176.590 -1.177 RESID 138 (Q): CA 55.986 55.986 56.850 -0.864 RESID 138 (Q): CB 29.498 29.498 29.154 0.344 RESID 138 (Q): H 7.737 7.737 7.633 0.104 N HA C CA CB H RESID 11 (K): -1.582 0.050 0.554 0.146 0.700 -0.915 RESID 12 (K): 1.536 -0.067 0.260 0.741 0.660 0.215 RESID 13 (Q): 1.131 0.032 0.365 0.306 0.222 0.586 RESID 14 (A): -0.131 -0.090 -0.828 0.805 0.773 -0.127 RESID 15 (L): -2.107 0.175 0.849 0.168 0.433 -0.178 RESID 16 (K): -0.291 0.001 0.372 0.094 -0.181 -0.358 RESID 17 (E): 0.106 0.007 0.160 0.576 -0.476 -0.346 RESID 18 (K): -0.480 -0.059 -0.632 0.273 -1.429 0.393 RESID 19 (E): -0.243 0.112 0.444 0.034 -0.311 -0.284 RESID 20 (L): 0.447 0.056 2.141 0.238 -0.349 -0.565 RESID 21 (G): 2.126 ----- -1.255 1.171 ----- 0.262 RESID 22 (N): 1.941 0.165 0.680 -0.046 -1.006 1.136 RESID 23 (D): 1.818 -0.006 0.111 0.626 0.214 0.048 RESID 24 (A): -0.475 0.154 0.263 0.609 -0.911 -0.017 RESID 25 (Y): 1.517 -0.005 1.728 -0.433 0.536 0.590 RESID 26 (K): 3.125 -0.162 0.701 0.835 0.039 0.265 RESID 27 (K): -0.495 -0.031 -0.079 0.456 0.241 0.083 RESID 28 (K): -1.904 -0.193 -0.430 -0.548 -2.115 0.430 RESID 29 (D): -0.621 0.038 1.154 -0.640 -1.438 -0.111 RESID 30 (F): -0.425 0.123 0.026 -1.878 -1.052 -0.233 RESID 31 (D): -0.186 0.037 0.431 -0.345 -0.251 0.110 RESID 32 (T): 1.885 -0.247 -0.541 -0.227 -1.453 -0.322 RESID 33 (A): -2.724 -0.347 -1.581 0.945 -0.295 -0.470 RESID 34 (L): -3.867 -0.183 -0.912 0.835 0.189 -0.538 RESID 35 (K): -2.187 0.106 0.989 0.531 0.128 -0.732 RESID 36 (H): -1.333 0.015 0.037 0.189 -1.822 -0.370 RESID 37 (Y): -1.753 0.359 -0.005 -2.442 -0.271 -0.021 RESID 38 (D): 1.330 0.055 0.227 0.367 -0.113 0.377 RESID 39 (K): -0.370 -0.081 -0.098 -0.460 -0.849 -0.219 RESID 40 (A): 0.810 -0.130 -1.131 0.379 -1.530 -0.221 RESID 41 (K): -0.998 -0.254 0.430 0.105 -0.208 0.249 RESID 42 (E): 0.103 -0.204 0.712 0.262 0.331 0.162 RESID 43 (L): -0.542 -0.050 0.520 -0.284 0.918 0.022 RESID 44 (D): 0.067 0.111 -1.148 -0.828 -1.072 -0.053 RESID 45 (P): ----- 0.409 1.024 0.011 0.272 ----- RESID 46 (T): 1.580 0.068 -1.596 -0.584 0.744 -0.447 RESID 47 (N): -3.268 -0.059 0.435 -0.158 0.753 -0.528 RESID 48 (M): -0.050 -0.213 -0.156 -0.125 1.480 1.535 RESID 49 (T): -1.585 0.059 -0.415 -1.178 -0.103 0.252 RESID 50 (Y): 0.359 0.165 -1.019 -1.588 -1.233 -1.081 RESID 51 (I): -1.841 0.286 1.047 -0.862 0.762 -0.290 RESID 52 (T): 0.690 -0.077 1.232 0.035 -1.021 0.028 RESID 53 (N): 2.665 -0.125 0.158 1.246 -1.826 0.735 RESID 54 (Q): -2.177 0.097 0.207 1.097 1.037 -0.599 RESID 55 (A): -1.383 -0.088 -0.036 0.893 1.221 0.439 RESID 56 (A): 0.156 -0.109 0.287 0.494 -0.258 0.188 RESID 57 (V): -0.909 -0.673 -0.565 1.107 -0.424 -0.080 RESID 58 (Y): -2.969 -0.126 -0.713 2.158 -0.419 -0.128 RESID 59 (F): 0.512 -0.006 1.376 0.516 -0.610 0.152 RESID 60 (E): 3.621 0.032 0.786 0.903 -0.108 0.294 RESID 61 (K): -0.857 0.043 -0.789 0.440 -0.275 -0.217 RESID 62 (G): 0.581 ----- -0.941 0.124 ----- -0.078 RESID 63 (D): -2.294 -0.094 0.690 -2.116 -0.301 -0.280 RESID 64 (Y): 0.981 -0.157 0.737 -0.694 -0.923 -0.242 RESID 65 (N): 2.124 0.051 0.320 -0.156 0.156 0.014 RESID 66 (K): 0.816 -0.015 0.464 -0.312 0.346 -0.100 RESID 67 (C): -2.518 -0.156 -0.411 0.028 -1.136 0.064 RESID 68 (R): -2.120 0.352 -0.469 0.187 0.536 0.438 RESID 69 (E): -0.320 0.033 0.935 -0.082 0.723 -0.043 RESID 70 (L): 0.414 0.051 0.103 -0.109 0.097 -0.177 RESID 71 (C): -1.373 0.015 -0.045 0.585 1.343 0.168 RESID 72 (E): -1.591 0.140 1.154 0.679 0.174 0.119 RESID 73 (K): 0.799 0.182 -0.475 -0.818 -0.662 0.198 RESID 74 (A): -1.306 -0.097 -0.326 -0.040 0.138 0.466 RESID 75 (I): -0.646 -0.139 -0.931 0.264 0.828 -0.508 RESID 76 (E): -1.067 0.126 0.527 0.146 -0.049 -0.649 RESID 77 (V): 0.945 0.067 1.103 0.350 0.676 -0.117 RESID 78 (G): 3.053 ----- 1.017 1.141 ----- 0.484 RESID 79 (R): 0.275 0.049 2.548 0.429 -0.612 0.404 RESID 80 (E): 1.127 -0.019 -0.559 0.521 -0.096 0.305 RESID 81 (N): -2.912 0.055 -0.286 1.733 1.810 -0.301 RESID 82 (R): 3.536 0.108 -0.064 0.292 -0.278 0.230 RESID 83 (E): -1.048 -0.102 -0.993 0.621 -0.167 0.426 RESID 84 (D): 0.890 0.144 0.804 0.176 1.906 0.174 RESID 85 (Y): 1.145 0.016 0.339 0.384 -0.223 0.151 RESID 86 (R): 0.981 -0.559 1.445 -0.307 0.036 0.194 RESID 87 (Q): -1.519 0.064 1.052 -0.444 0.827 -0.847 RESID 88 (I): 0.794 -0.219 -0.059 -0.488 -0.736 -0.355 RESID 89 (A): -1.798 -0.042 2.257 0.720 1.820 -0.027 RESID 90 (K): 2.444 0.005 -0.061 1.659 0.928 -0.175 RESID 91 (A): 0.466 0.062 0.230 0.568 -0.240 -0.867 RESID 92 (Y): -3.358 0.380 0.502 0.243 0.810 -0.664 RESID 93 (A): -1.011 -0.244 -1.589 0.817 -0.380 -0.308 RESID 94 (R): 0.217 0.045 0.312 -0.346 -2.307 0.053 RESID 95 (I): 0.037 -0.202 2.246 1.471 0.346 -0.867 RESID 96 (G): 2.245 ----- -1.164 1.745 ----- -0.211 RESID 97 (N): -0.366 -0.214 -0.058 -0.845 -1.323 0.977 RESID 98 (S): 1.873 -0.325 -2.611 0.222 -0.340 -0.026 RESID 99 (Y): -0.770 -0.012 0.493 1.594 -0.532 -0.406 RESID 100 (F): 3.537 -0.435 2.757 0.557 0.683 0.295 RESID 101 (K): 3.363 0.219 0.142 0.644 0.065 0.119 RESID 102 (E): -1.697 0.137 -1.831 0.166 1.027 -0.588 RESID 103 (E): -3.448 -0.339 0.560 0.116 -2.345 -0.022 RESID 104 (K): 0.996 0.043 1.472 -0.472 -0.453 -0.373 RESID 105 (Y): -2.015 -0.286 -0.555 0.986 0.266 -0.677 RESID 106 (K): 0.210 -0.009 0.466 0.843 0.195 0.221 RESID 107 (D): -0.025 -0.130 -0.348 -0.127 -0.117 -0.052 RESID 108 (A): -3.156 -0.059 -1.454 0.865 -0.936 0.015 RESID 109 (I): -0.737 -0.014 -0.167 -0.103 1.484 -0.234 RESID 110 (H): -1.592 0.207 1.499 -0.468 0.233 -0.027 RESID 111 (F): -1.339 -0.287 0.911 2.251 -0.067 -0.178 RESID 112 (Y): 1.194 0.220 0.287 -0.473 -1.323 0.988 RESID 113 (N): 2.022 0.135 1.206 0.627 -0.826 0.318 RESID 114 (K): 2.048 -0.015 0.400 0.638 -1.038 -0.090 RESID 115 (S): -4.858 -0.203 0.557 1.192 0.987 0.102 RESID 116 (L): -3.058 0.017 -0.392 0.373 1.551 0.205 RESID 117 (A): -0.335 -0.048 0.504 -0.208 -0.495 0.214 RESID 118 (E): -0.396 0.029 0.044 0.365 -1.134 -0.331 RESID 119 (H): -2.603 -0.043 -0.712 1.238 1.911 -0.287 RESID 120 (R): 2.209 -0.123 -0.233 0.933 0.102 -0.104 RESID 121 (T): -4.415 0.031 0.080 -0.547 -0.179 -1.170 RESID 122 (P): ----- -0.039 ----- -0.108 0.003 ----- RESID 123 (D): -2.963 -0.050 0.066 -1.056 -0.156 -0.131 RESID 124 (V): 0.737 -0.160 -0.118 0.993 -0.007 -0.270 RESID 125 (L): -0.699 0.159 0.547 0.080 0.199 -0.544 RESID 126 (K): -1.987 0.189 0.580 -0.092 0.211 -0.527 RESID 127 (K): 0.962 0.188 -0.585 -0.471 0.304 -0.516 RESID 128 (C): 0.180 -0.081 0.039 0.321 -0.181 0.134 RESID 129 (Q): -1.035 0.087 1.127 -0.013 -0.413 0.146 RESID 130 (Q): 0.505 0.060 0.191 0.583 0.190 0.188 RESID 131 (A): -0.296 -0.084 -1.057 -0.129 -0.352 -0.083 RESID 132 (E): -1.045 -0.171 -0.088 0.683 0.862 0.443 RESID 133 (K): 1.588 -0.139 -0.241 0.554 0.030 -0.045 RESID 134 (I): -2.048 -0.307 0.645 0.101 0.386 -0.359 RESID 135 (L): -0.105 0.134 1.093 -0.038 0.658 -0.512 RESID 136 (K): -2.375 -0.128 0.099 -0.745 0.305 -0.036 RESID 137 (E): -0.013 0.109 -0.928 -0.891 -0.162 0.079 RESID 138 (Q): 0.609 0.121 -1.177 -0.864 0.344 0.104 DATA CS_STAT_INFO N RMS: 1.813 ppm Count: 127 Average Difference: 0.289 +/- 1.797 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 133 Average Difference: 0.017 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 128 Average Difference: -0.151 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 129 Average Difference: -0.205 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.862 ppm Count: 125 Average Difference: 0.065 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 127 Average Difference: 0.056 +/- 0.425 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 123.982 -6.279 RESID 10 (N): HA 4.524 4.524 4.687 -0.163 RESID 10 (N): C 177.151 177.151 177.043 0.108 RESID 10 (N): CA 56.552 56.552 54.807 1.745 RESID 10 (N): CB 36.901 36.901 38.771 -1.870 RESID 10 (N): H 8.639 8.639 8.972 -0.333 RESID 11 (K): N 119.205 119.205 120.016 -0.811 RESID 11 (K): HA 4.059 4.059 4.007 0.052 RESID 11 (K): C 178.916 178.916 178.093 0.823 RESID 11 (K): CA 60.061 60.061 59.784 0.277 RESID 11 (K): CB 32.691 32.691 32.340 0.351 RESID 11 (K): H 7.559 7.559 8.089 -0.530 RESID 12 (K): N 119.881 119.881 117.669 2.212 RESID 12 (K): HA 4.055 4.055 4.175 -0.120 RESID 12 (K): C 179.607 179.607 179.095 0.512 RESID 12 (K): CA 59.430 59.430 58.418 1.012 RESID 12 (K): CB 32.412 32.412 31.997 0.415 RESID 12 (K): H 7.907 7.907 7.657 0.250 RESID 13 (Q): N 119.409 119.409 119.663 -0.254 RESID 13 (Q): HA 4.104 4.104 3.994 0.110 RESID 13 (Q): C 178.532 178.532 177.837 0.695 RESID 13 (Q): CA 58.458 58.458 58.816 -0.358 RESID 13 (Q): CB 28.259 28.259 28.621 -0.362 RESID 13 (Q): H 8.338 8.338 7.655 0.683 RESID 14 (A): N 123.211 123.211 122.702 0.509 RESID 14 (A): HA 3.772 3.772 3.828 -0.056 RESID 14 (A): C 178.458 178.458 179.240 -0.782 RESID 14 (A): CA 55.800 55.800 55.215 0.585 RESID 14 (A): CB 18.915 18.915 17.850 1.065 RESID 14 (A): H 8.327 8.327 8.620 -0.293 RESID 15 (L): N 117.307 117.307 119.758 -2.451 RESID 15 (L): HA 4.165 4.165 4.071 0.094 RESID 15 (L): C 179.730 179.730 178.805 0.925 RESID 15 (L): CA 57.941 57.941 57.654 0.287 RESID 15 (L): CB 42.085 42.085 41.520 0.565 RESID 15 (L): H 7.655 7.655 7.957 -0.302 RESID 16 (K): N 119.952 119.952 120.267 -0.315 RESID 16 (K): HA 4.111 4.111 4.094 0.017 RESID 16 (K): C 179.415 179.415 178.936 0.479 RESID 16 (K): CA 58.944 58.944 59.459 -0.515 RESID 16 (K): CB 31.595 31.595 32.185 -0.590 RESID 16 (K): H 7.367 7.367 7.452 -0.085 RESID 17 (E): N 119.005 119.005 118.893 0.112 RESID 17 (E): HA 3.975 3.975 3.974 0.001 RESID 17 (E): C 179.079 179.079 178.851 0.228 RESID 17 (E): CA 59.337 59.337 58.753 0.584 RESID 17 (E): CB 28.601 28.601 29.005 -0.404 RESID 17 (E): H 7.980 7.980 8.316 -0.336 RESID 18 (K): N 120.489 120.489 120.892 -0.403 RESID 18 (K): HA 3.783 3.783 3.971 -0.188 RESID 18 (K): C 178.069 178.069 178.816 -0.747 RESID 18 (K): CA 60.251 60.251 59.990 0.261 RESID 18 (K): CB 31.055 31.055 32.569 -1.514 RESID 18 (K): H 8.613 8.613 8.216 0.397 RESID 19 (E): N 119.479 119.479 120.039 -0.560 RESID 19 (E): HA 4.087 4.087 4.010 0.077 RESID 19 (E): C 179.398 179.398 178.917 0.481 RESID 19 (E): CA 59.448 59.448 59.425 0.024 RESID 19 (E): CB 29.267 29.267 29.597 -0.330 RESID 19 (E): H 7.922 7.922 8.194 -0.272 RESID 20 (L): N 120.554 120.554 120.252 0.302 RESID 20 (L): HA 3.904 3.904 3.856 0.048 RESID 20 (L): C 181.275 181.275 179.102 2.173 RESID 20 (L): CA 57.742 57.742 57.440 0.302 RESID 20 (L): CB 40.112 40.112 40.355 -0.243 RESID 20 (L): H 7.863 7.863 8.488 -0.625 RESID 21 (G): N 109.231 109.231 106.805 2.426 RESID 21 (G): C 174.385 174.385 175.438 -1.053 RESID 21 (G): CA 48.076 48.076 46.636 1.440 RESID 21 (G): H 8.665 8.665 8.374 0.291 RESID 22 (N): N 122.002 122.002 120.483 1.519 RESID 22 (N): HA 4.626 4.626 4.469 0.157 RESID 22 (N): C 177.991 177.991 177.087 0.904 RESID 22 (N): CA 55.520 55.520 55.761 -0.241 RESID 22 (N): CB 37.460 37.460 38.825 -1.365 RESID 22 (N): H 9.024 9.024 8.031 0.993 RESID 23 (D): N 121.793 121.793 120.586 1.207 RESID 23 (D): HA 4.415 4.415 4.355 0.060 RESID 23 (D): C 178.140 178.140 177.961 0.179 RESID 23 (D): CA 57.755 57.755 57.224 0.531 RESID 23 (D): CB 40.997 40.997 40.842 0.156 RESID 23 (D): H 8.195 8.195 8.227 -0.032 RESID 24 (A): N 121.170 121.170 121.462 -0.292 RESID 24 (A): HA 4.195 4.195 4.005 0.190 RESID 24 (A): C 179.327 179.327 179.211 0.116 RESID 24 (A): CA 55.091 55.091 54.555 0.536 RESID 24 (A): CB 17.389 17.389 18.210 -0.821 RESID 24 (A): H 7.467 7.467 7.636 -0.169 RESID 25 (Y): N 121.325 121.325 119.591 1.734 RESID 25 (Y): HA 3.831 3.831 3.892 -0.061 RESID 25 (Y): C 179.867 179.867 178.209 1.658 RESID 25 (Y): CA 61.572 61.572 61.895 -0.324 RESID 25 (Y): CB 39.214 39.214 38.693 0.521 RESID 25 (Y): H 9.096 9.096 8.491 0.605 RESID 26 (K): N 120.929 120.929 117.948 2.981 RESID 26 (K): HA 3.994 3.994 4.147 -0.153 RESID 26 (K): C 177.839 177.839 176.925 0.914 RESID 26 (K): CA 59.247 59.247 58.264 0.983 RESID 26 (K): CB 32.440 32.440 32.509 -0.069 RESID 26 (K): H 8.366 8.366 8.116 0.250 RESID 27 (K): N 117.106 117.106 118.731 -1.625 RESID 27 (K): HA 4.232 4.232 4.239 -0.007 RESID 27 (K): C 175.324 175.324 175.417 -0.093 RESID 27 (K): CA 56.265 56.265 55.953 0.312 RESID 27 (K): CB 32.526 32.526 32.707 -0.181 RESID 27 (K): H 7.177 7.177 7.268 -0.091 RESID 28 (K): N 113.543 113.543 116.160 -2.617 RESID 28 (K): HA 2.681 2.681 2.724 -0.043 RESID 28 (K): C 174.474 174.474 174.601 -0.127 RESID 28 (K): CA 56.903 56.903 57.273 -0.370 RESID 28 (K): CB 28.111 28.111 30.280 -2.169 RESID 28 (K): H 7.723 7.723 7.283 0.440 RESID 29 (D): N 119.251 119.251 119.819 -0.568 RESID 29 (D): HA 4.797 4.797 4.758 0.039 RESID 29 (D): C 177.042 177.042 175.843 1.199 RESID 29 (D): CA 51.142 51.142 51.575 -0.433 RESID 29 (D): CB 38.331 38.331 39.648 -1.317 RESID 29 (D): H 7.992 7.992 8.194 -0.202 RESID 30 (F): N 120.112 120.112 120.716 -0.604 RESID 30 (F): HA 4.255 4.255 4.166 0.089 RESID 30 (F): C 177.308 177.308 177.298 0.010 RESID 30 (F): CA 60.132 60.132 61.780 -1.648 RESID 30 (F): CB 37.682 37.682 38.766 -1.084 RESID 30 (F): H 7.265 7.265 7.500 -0.235 RESID 31 (D): N 119.332 119.332 120.245 -0.913 RESID 31 (D): HA 4.466 4.466 4.389 0.077 RESID 31 (D): C 179.221 179.221 178.790 0.431 RESID 31 (D): CA 57.756 57.756 58.105 -0.349 RESID 31 (D): CB 39.998 39.998 40.157 -0.159 RESID 31 (D): H 8.665 8.665 8.576 0.089 RESID 32 (T): N 118.678 118.678 117.175 1.503 RESID 32 (T): HA 3.793 3.793 3.986 -0.193 RESID 32 (T): C 175.714 175.714 176.201 -0.487 RESID 32 (T): CA 65.831 65.831 66.077 -0.246 RESID 32 (T): CB 67.220 67.220 68.883 -1.663 RESID 32 (T): H 7.344 7.344 7.713 -0.369 RESID 33 (A): N 123.065 123.065 126.005 -2.940 RESID 33 (A): HA 3.894 3.894 4.151 -0.257 RESID 33 (A): C 178.029 178.029 179.259 -1.230 RESID 33 (A): CA 56.260 56.260 55.359 0.901 RESID 33 (A): CB 18.047 18.047 18.382 -0.335 RESID 33 (A): H 8.030 8.030 8.570 -0.540 RESID 34 (L): N 114.841 114.841 118.271 -3.430 RESID 34 (L): HA 3.999 3.999 4.234 -0.235 RESID 34 (L): C 178.161 178.161 179.178 -1.017 RESID 34 (L): CA 58.525 58.525 57.802 0.723 RESID 34 (L): CB 42.114 42.114 41.382 0.732 RESID 34 (L): H 8.137 8.137 8.532 -0.395 RESID 35 (K): N 118.138 118.138 120.041 -1.903 RESID 35 (K): HA 4.054 4.054 4.015 0.039 RESID 35 (K): C 180.071 180.071 179.036 1.035 RESID 35 (K): CA 59.562 59.562 58.842 0.720 RESID 35 (K): CB 31.857 31.857 31.885 -0.028 RESID 35 (K): H 7.282 7.282 7.824 -0.542 RESID 36 (H): N 118.114 118.114 119.911 -1.797 RESID 36 (H): HA 4.476 4.476 4.411 0.065 RESID 36 (H): C 177.998 177.998 177.978 0.020 RESID 36 (H): CA 59.763 59.763 59.670 0.093 RESID 36 (H): CB 28.203 28.203 29.873 -1.671 RESID 36 (H): H 7.441 7.441 8.008 -0.567 RESID 37 (Y): N 118.564 118.564 119.721 -1.157 RESID 37 (Y): HA 4.526 4.526 4.217 0.309 RESID 37 (Y): C 178.102 178.102 178.050 0.052 RESID 37 (Y): CA 58.850 58.850 61.016 -2.166 RESID 37 (Y): CB 37.550 37.550 37.506 0.044 RESID 37 (Y): H 8.687 8.687 8.660 0.027 RESID 38 (D): N 119.837 119.837 119.265 0.572 RESID 38 (D): HA 4.466 4.466 4.424 0.042 RESID 38 (D): C 178.674 178.674 178.462 0.212 RESID 38 (D): CA 57.648 57.648 57.528 0.120 RESID 38 (D): CB 40.916 40.916 40.886 0.030 RESID 38 (D): H 8.889 8.889 8.032 0.857 RESID 39 (K): N 120.361 120.361 120.203 0.158 RESID 39 (K): HA 4.135 4.135 4.020 0.115 RESID 39 (K): C 178.441 178.441 178.628 -0.187 RESID 39 (K): CA 58.144 58.144 58.780 -0.636 RESID 39 (K): CB 31.169 31.169 32.037 -0.868 RESID 39 (K): H 7.491 7.491 7.934 -0.443 RESID 40 (A): N 121.644 121.644 121.508 0.136 RESID 40 (A): HA 3.651 3.651 3.737 -0.086 RESID 40 (A): C 177.643 177.643 178.750 -1.107 RESID 40 (A): CA 55.836 55.836 55.354 0.482 RESID 40 (A): CB 16.420 16.420 17.922 -1.502 RESID 40 (A): H 8.268 8.268 8.555 -0.287 RESID 41 (K): N 116.080 116.080 119.447 -3.367 RESID 41 (K): HA 4.185 4.185 4.366 -0.181 RESID 41 (K): C 177.820 177.820 178.175 -0.355 RESID 41 (K): CA 58.598 58.598 59.046 -0.448 RESID 41 (K): CB 32.158 32.158 32.561 -0.403 RESID 41 (K): H 7.843 7.843 7.997 -0.154 RESID 42 (E): N 117.455 117.455 118.480 -1.025 RESID 42 (E): HA 3.964 3.964 4.159 -0.195 RESID 42 (E): C 179.200 179.200 179.034 0.166 RESID 42 (E): CA 58.659 58.659 58.695 -0.036 RESID 42 (E): CB 30.102 30.102 29.904 0.199 RESID 42 (E): H 7.648 7.648 7.879 -0.231 RESID 43 (L): N 118.635 118.635 118.884 -0.249 RESID 43 (L): HA 4.155 4.155 4.116 0.039 RESID 43 (L): C 177.325 177.325 177.198 0.127 RESID 43 (L): CA 56.839 56.839 57.412 -0.573 RESID 43 (L): CB 43.710 43.710 42.877 0.833 RESID 43 (L): H 7.896 7.896 7.926 -0.030 RESID 44 (D): N 115.803 115.803 115.260 0.543 RESID 44 (D): HA 5.126 5.126 5.033 0.093 RESID 44 (D): C 173.760 173.760 174.635 -0.875 RESID 44 (D): CA 51.218 51.218 51.789 -0.571 RESID 44 (D): CB 41.574 41.574 43.038 -1.464 RESID 44 (D): H 8.135 8.135 8.112 0.023 RESID 45 (P): HA 4.942 4.942 4.611 0.331 RESID 45 (P): C 177.821 177.821 176.859 0.962 RESID 45 (P): CA 64.370 64.370 64.410 -0.040 RESID 45 (P): CB 32.727 32.727 32.626 0.101 RESID 46 (T): N 107.971 107.971 107.602 0.369 RESID 46 (T): HA 4.294 4.294 4.144 0.150 RESID 46 (T): C 172.614 172.614 175.030 -2.416 RESID 46 (T): CA 61.468 61.468 64.065 -2.597 RESID 46 (T): CB 69.093 69.093 68.399 0.694 RESID 46 (T): H 7.774 7.774 8.008 -0.234 RESID 47 (N): N 119.032 119.032 122.592 -3.560 RESID 47 (N): HA 4.697 4.697 4.659 0.038 RESID 47 (N): C 176.334 176.334 176.048 0.286 RESID 47 (N): CA 51.636 51.636 51.867 -0.231 RESID 47 (N): CB 39.596 39.596 38.129 1.467 RESID 47 (N): H 6.934 6.934 8.066 -1.132 RESID 48 (M): N 126.118 126.118 123.591 2.527 RESID 48 (M): HA 3.894 3.894 4.162 -0.268 RESID 48 (M): C 176.775 176.775 176.768 0.007 RESID 48 (M): CA 58.860 58.860 59.609 -0.749 RESID 48 (M): CB 33.061 33.061 32.265 0.796 RESID 48 (M): H 9.810 9.810 7.611 2.199 RESID 49 (T): N 115.234 115.234 117.439 -2.205 RESID 49 (T): HA 4.011 4.011 3.966 0.045 RESID 49 (T): C 176.164 176.164 176.639 -0.475 RESID 49 (T): CA 64.980 64.980 66.909 -1.929 RESID 49 (T): CB 68.242 68.242 68.064 0.178 RESID 49 (T): H 8.090 8.090 7.702 0.388 RESID 50 (Y): N 120.071 120.071 119.091 0.980 RESID 50 (Y): HA 4.486 4.486 4.364 0.122 RESID 50 (Y): C 177.042 177.042 177.855 -0.813 RESID 50 (Y): CA 58.458 58.458 59.655 -1.197 RESID 50 (Y): CB 35.984 35.984 37.197 -1.213 RESID 50 (Y): H 6.527 6.527 7.764 -1.237 RESID 51 (I): N 117.326 117.326 120.126 -2.800 RESID 51 (I): HA 4.126 4.126 3.866 0.260 RESID 51 (I): C 179.150 179.150 177.998 1.152 RESID 51 (I): CA 64.224 64.224 64.460 -0.236 RESID 51 (I): CB 38.432 38.432 38.123 0.309 RESID 51 (I): H 7.199 7.199 7.611 -0.412 RESID 52 (T): N 113.374 113.374 114.880 -1.506 RESID 52 (T): HA 3.858 3.858 3.970 -0.112 RESID 52 (T): C 177.878 177.878 176.871 1.007 RESID 52 (T): CA 65.977 65.977 66.110 -0.133 RESID 52 (T): CB 67.512 67.512 68.191 -0.679 RESID 52 (T): H 8.208 8.208 8.516 -0.308 RESID 53 (N): N 121.924 121.924 120.205 1.719 RESID 53 (N): HA 4.165 4.165 4.262 -0.097 RESID 53 (N): C 177.323 177.323 177.176 0.147 RESID 53 (N): CA 56.151 56.151 55.440 0.711 RESID 53 (N): CB 35.884 35.884 37.321 -1.437 RESID 53 (N): H 8.241 8.241 8.176 0.065 RESID 54 (Q): N 117.889 117.889 120.093 -2.204 RESID 54 (Q): HA 3.934 3.934 3.769 0.165 RESID 54 (Q): C 178.282 178.282 177.998 0.284 RESID 54 (Q): CA 59.963 59.963 59.156 0.808 RESID 54 (Q): CB 29.591 29.591 28.809 0.782 RESID 54 (Q): H 7.182 7.182 7.687 -0.505 RESID 55 (A): N 120.928 120.928 120.995 -0.067 RESID 55 (A): HA 4.114 4.114 4.185 -0.071 RESID 55 (A): C 179.380 179.380 179.236 0.144 RESID 55 (A): CA 55.950 55.950 54.878 1.072 RESID 55 (A): CB 19.430 19.430 18.293 1.137 RESID 55 (A): H 8.342 8.342 8.111 0.231 RESID 56 (A): N 120.262 120.262 120.253 0.009 RESID 56 (A): HA 3.994 3.994 4.109 -0.115 RESID 56 (A): C 179.699 179.699 179.459 0.240 RESID 56 (A): CA 55.448 55.448 54.848 0.600 RESID 56 (A): CB 17.911 17.911 18.318 -0.407 RESID 56 (A): H 8.054 8.054 7.615 0.439 RESID 57 (V): N 117.872 117.872 119.259 -1.387 RESID 57 (V): HA 3.372 3.372 4.012 -0.640 RESID 57 (V): C 177.644 177.644 177.924 -0.280 RESID 57 (V): CA 67.187 67.187 66.048 1.139 RESID 57 (V): CB 30.667 30.667 31.427 -0.760 RESID 57 (V): H 7.432 7.432 7.567 -0.135 RESID 58 (Y): N 116.392 116.392 119.303 -2.911 RESID 58 (Y): HA 3.954 3.954 4.118 -0.164 RESID 58 (Y): C 177.325 177.325 177.998 -0.673 RESID 58 (Y): CA 64.370 64.370 62.038 2.332 RESID 58 (Y): CB 37.190 37.190 37.668 -0.478 RESID 58 (Y): H 7.658 7.658 7.705 -0.047 RESID 59 (F): N 120.039 120.039 120.013 0.026 RESID 59 (F): HA 3.813 3.813 4.071 -0.258 RESID 59 (F): C 178.548 178.548 177.272 1.276 RESID 59 (F): CA 62.070 62.070 60.929 1.141 RESID 59 (F): CB 38.693 38.693 39.558 -0.865 RESID 59 (F): H 8.591 8.591 7.859 0.732 RESID 60 (E): N 121.020 121.020 118.058 2.962 RESID 60 (E): HA 4.034 4.034 3.969 0.065 RESID 60 (E): C 178.836 178.836 177.926 0.910 RESID 60 (E): CA 58.890 58.890 57.975 0.915 RESID 60 (E): CB 28.860 28.860 28.900 -0.040 RESID 60 (E): H 8.085 8.085 7.706 0.379 RESID 61 (K): N 115.767 115.767 116.822 -1.055 RESID 61 (K): HA 4.074 4.074 4.046 0.028 RESID 61 (K): C 176.582 176.582 177.371 -0.789 RESID 61 (K): CA 57.154 57.154 56.720 0.434 RESID 61 (K): CB 32.774 32.774 33.004 -0.230 RESID 61 (K): H 7.675 7.675 7.976 -0.301 RESID 62 (G): N 107.292 107.292 106.999 0.293 RESID 62 (G): C 172.915 172.915 174.075 -1.160 RESID 62 (G): CA 44.512 44.512 44.436 0.076 RESID 62 (G): H 7.488 7.488 7.637 -0.149 RESID 63 (D): N 120.929 120.929 122.548 -1.619 RESID 63 (D): HA 4.696 4.696 4.786 -0.090 RESID 63 (D): C 175.962 175.962 176.269 -0.307 RESID 63 (D): CA 50.920 50.920 52.629 -1.708 RESID 63 (D): CB 39.482 39.482 39.770 -0.288 RESID 63 (D): H 7.865 7.865 8.290 -0.425 RESID 64 (Y): N 122.072 122.072 121.047 1.025 RESID 64 (Y): HA 3.974 3.974 4.157 -0.183 RESID 64 (Y): C 177.839 177.839 177.492 0.347 RESID 64 (Y): CA 60.908 60.908 61.198 -0.290 RESID 64 (Y): CB 36.905 36.905 37.692 -0.787 RESID 64 (Y): H 7.103 7.103 7.223 -0.120 RESID 65 (N): N 118.456 118.456 116.582 1.874 RESID 65 (N): HA 4.315 4.315 4.229 0.086 RESID 65 (N): C 177.432 177.432 177.328 0.104 RESID 65 (N): CA 56.990 56.990 56.532 0.458 RESID 65 (N): CB 38.213 38.213 37.961 0.252 RESID 65 (N): H 8.742 8.742 8.531 0.211 RESID 66 (K): N 121.459 121.459 121.132 0.327 RESID 66 (K): HA 3.884 3.884 4.007 -0.123 RESID 66 (K): C 178.193 178.193 178.295 -0.102 RESID 66 (K): CA 57.756 57.756 58.045 -0.289 RESID 66 (K): CB 31.757 31.757 31.546 0.211 RESID 66 (K): H 7.619 7.619 7.733 -0.114 RESID 67 (C): N 116.063 116.063 117.902 -1.839 RESID 67 (C): HA 4.034 4.034 4.159 -0.125 RESID 67 (C): C 176.346 176.346 176.886 -0.540 RESID 67 (C): CA 62.672 62.672 62.509 0.163 RESID 67 (C): CB 26.239 26.239 26.210 0.028 RESID 67 (C): H 7.860 7.860 7.902 -0.042 RESID 68 (R): N 118.942 118.942 120.676 -1.734 RESID 68 (R): HA 4.183 4.183 3.807 0.376 RESID 68 (R): C 177.441 177.441 177.998 -0.557 RESID 68 (R): CA 59.337 59.337 59.193 0.144 RESID 68 (R): CB 29.733 29.733 29.367 0.366 RESID 68 (R): H 8.257 8.257 7.742 0.515 RESID 69 (E): N 119.700 119.700 118.929 0.771 RESID 69 (E): HA 3.994 3.994 3.980 0.014 RESID 69 (E): C 180.035 180.035 179.315 0.720 RESID 69 (E): CA 59.261 59.261 59.286 -0.025 RESID 69 (E): CB 29.764 29.764 29.163 0.601 RESID 69 (E): H 7.974 7.974 7.524 0.450 RESID 70 (L): N 119.268 119.268 118.659 0.609 RESID 70 (L): HA 4.104 4.104 4.078 0.026 RESID 70 (L): C 179.038 179.038 178.910 0.128 RESID 70 (L): CA 57.555 57.555 57.435 0.120 RESID 70 (L): CB 42.105 42.105 41.874 0.230 RESID 70 (L): H 8.078 8.078 8.090 -0.012 RESID 71 (C): N 118.150 118.150 119.186 -1.036 RESID 71 (C): HA 3.904 3.904 3.904 0.000 RESID 71 (C): C 176.670 176.670 176.604 0.066 RESID 71 (C): CA 65.758 65.758 65.121 0.637 RESID 71 (C): CB 28.359 28.359 27.256 1.103 RESID 71 (C): H 8.525 8.525 7.867 0.658 RESID 72 (E): N 118.476 118.476 118.676 -0.200 RESID 72 (E): HA 3.934 3.934 3.853 0.081 RESID 72 (E): C 179.660 179.660 178.368 1.292 RESID 72 (E): CA 60.351 60.351 58.840 1.511 RESID 72 (E): CB 29.563 29.563 28.473 1.090 RESID 72 (E): H 8.300 8.300 8.043 0.257 RESID 73 (K): N 120.889 120.889 121.420 -0.531 RESID 73 (K): HA 4.205 4.205 4.044 0.161 RESID 73 (K): C 178.193 178.193 178.479 -0.286 RESID 73 (K): CA 58.232 58.232 58.668 -0.436 RESID 73 (K): CB 31.369 31.369 32.100 -0.731 RESID 73 (K): H 7.705 7.705 7.412 0.293 RESID 74 (A): N 121.229 121.229 122.720 -1.491 RESID 74 (A): HA 3.914 3.914 4.017 -0.103 RESID 74 (A): C 179.242 179.242 179.590 -0.348 RESID 74 (A): CA 55.135 55.135 55.166 -0.031 RESID 74 (A): CB 18.527 18.527 18.395 0.132 RESID 74 (A): H 8.790 8.790 8.389 0.401 RESID 75 (I): N 118.494 118.494 119.478 -0.984 RESID 75 (I): HA 3.312 3.312 3.575 -0.263 RESID 75 (I): C 176.836 176.836 177.935 -1.099 RESID 75 (I): CA 66.184 66.184 65.522 0.662 RESID 75 (I): CB 38.392 38.392 37.565 0.827 RESID 75 (I): H 8.043 8.043 8.547 -0.504 RESID 76 (E): N 119.775 119.775 121.021 -1.246 RESID 76 (E): HA 4.044 4.044 3.914 0.130 RESID 76 (E): C 179.716 179.716 179.120 0.596 RESID 76 (E): CA 59.986 59.986 59.848 0.138 RESID 76 (E): CB 29.664 29.664 29.646 0.018 RESID 76 (E): H 7.515 7.515 7.872 -0.357 RESID 77 (V): N 120.392 120.392 119.175 1.217 RESID 77 (V): HA 3.743 3.743 3.664 0.079 RESID 77 (V): C 179.291 179.291 178.291 1.000 RESID 77 (V): CA 66.413 66.413 65.957 0.456 RESID 77 (V): CB 32.432 32.432 31.707 0.725 RESID 77 (V): H 8.211 8.211 8.373 -0.162 RESID 78 (G): N 109.996 109.996 106.991 3.005 RESID 78 (G): C 176.722 176.722 175.670 1.052 RESID 78 (G): CA 48.073 48.073 46.987 1.086 RESID 78 (G): H 9.230 9.230 8.681 0.549 RESID 79 (R): N 121.556 121.556 121.162 0.394 RESID 79 (R): HA 4.185 4.185 4.126 0.059 RESID 79 (R): C 180.549 180.549 177.877 2.672 RESID 79 (R): CA 59.337 59.337 58.452 0.885 RESID 79 (R): CB 29.764 29.764 29.752 0.012 RESID 79 (R): H 8.932 8.932 8.620 0.312 RESID 80 (E): N 119.918 119.918 120.133 -0.215 RESID 80 (E): HA 4.155 4.155 4.108 0.047 RESID 80 (E): C 177.361 177.361 177.382 -0.021 RESID 80 (E): CA 59.103 59.103 58.699 0.404 RESID 80 (E): CB 29.867 29.867 29.699 0.168 RESID 80 (E): H 7.995 7.995 7.887 0.108 RESID 81 (N): N 114.100 114.100 115.924 -1.824 RESID 81 (N): HA 4.827 4.827 4.602 0.225 RESID 81 (N): C 173.323 173.323 175.401 -2.078 RESID 81 (N): CA 53.843 53.843 53.273 0.570 RESID 81 (N): CB 39.797 39.797 39.013 0.784 RESID 81 (N): H 7.745 7.745 7.918 -0.173 RESID 82 (R): N 116.935 116.935 115.111 1.824 RESID 82 (R): HA 4.040 4.040 3.970 0.070 RESID 82 (R): C 175.855 175.855 175.186 0.669 RESID 82 (R): CA 57.010 57.010 56.577 0.433 RESID 82 (R): CB 26.741 26.741 26.789 -0.048 RESID 82 (R): H 7.844 7.844 7.728 0.116 RESID 83 (E): N 118.693 118.693 119.392 -0.699 RESID 83 (E): HA 4.152 4.152 4.256 -0.104 RESID 83 (E): C 175.359 175.359 176.079 -0.720 RESID 83 (E): CA 56.058 56.058 55.654 0.404 RESID 83 (E): CB 30.757 30.757 30.743 0.014 RESID 83 (E): H 8.500 8.500 8.225 0.275 RESID 84 (D): N 122.634 122.634 122.268 0.366 RESID 84 (D): HA 4.413 4.413 4.330 0.083 RESID 84 (D): C 178.282 178.282 177.079 1.203 RESID 84 (D): CA 55.170 55.170 55.593 -0.423 RESID 84 (D): CB 42.922 42.922 41.070 1.852 RESID 84 (D): H 8.688 8.688 8.542 0.146 RESID 85 (Y): N 126.492 126.492 123.577 2.915 RESID 85 (Y): HA 4.319 4.319 4.339 -0.020 RESID 85 (Y): C 177.239 177.239 176.796 0.443 RESID 85 (Y): CA 60.059 60.059 59.228 0.830 RESID 85 (Y): CB 37.482 37.482 37.822 -0.340 RESID 85 (Y): H 8.028 8.028 8.309 -0.281 RESID 86 (R): N 121.266 121.266 120.757 0.509 RESID 86 (R): HA 3.659 3.659 4.152 -0.493 RESID 86 (R): C 180.383 180.383 178.866 1.517 RESID 86 (R): CA 59.255 59.255 59.377 -0.122 RESID 86 (R): CB 29.453 29.453 29.309 0.144 RESID 86 (R): H 8.143 8.143 7.253 0.890 RESID 87 (Q): N 117.112 117.112 119.707 -2.595 RESID 87 (Q): HA 4.200 4.200 4.113 0.087 RESID 87 (Q): C 179.575 179.575 178.330 1.245 RESID 87 (Q): CA 57.661 57.661 58.516 -0.855 RESID 87 (Q): CB 28.787 28.787 27.909 0.878 RESID 87 (Q): H 7.778 7.778 8.655 -0.877 RESID 88 (I): N 121.842 121.842 120.502 1.340 RESID 88 (I): HA 3.446 3.446 3.583 -0.137 RESID 88 (I): C 178.069 178.069 177.918 0.151 RESID 88 (I): CA 64.830 64.830 65.343 -0.513 RESID 88 (I): CB 36.994 36.994 37.828 -0.834 RESID 88 (I): H 7.240 7.240 7.837 -0.597 RESID 89 (A): N 120.560 120.560 122.327 -1.767 RESID 89 (A): HA 4.355 4.355 4.387 -0.032 RESID 89 (A): C 182.001 182.001 180.182 1.819 RESID 89 (A): CA 56.408 56.408 55.585 0.823 RESID 89 (A): CB 20.312 20.312 18.415 1.897 RESID 89 (A): H 8.583 8.583 8.553 0.030 RESID 90 (K): N 120.302 120.302 118.747 1.555 RESID 90 (K): HA 4.165 4.165 4.125 0.040 RESID 90 (K): C 178.884 178.884 178.717 0.167 RESID 90 (K): CA 59.523 59.523 58.142 1.381 RESID 90 (K): CB 32.805 32.805 31.713 1.092 RESID 90 (K): H 7.604 7.604 7.867 -0.263 RESID 91 (A): N 124.336 124.336 123.345 0.991 RESID 91 (A): HA 4.183 4.183 4.100 0.083 RESID 91 (A): C 179.770 179.770 179.579 0.191 RESID 91 (A): CA 55.520 55.520 54.873 0.647 RESID 91 (A): CB 17.816 17.816 18.059 -0.243 RESID 91 (A): H 7.595 7.595 8.198 -0.603 RESID 92 (Y): N 115.829 115.829 119.336 -3.507 RESID 92 (Y): HA 4.571 4.571 4.173 0.398 RESID 92 (Y): C 178.689 178.689 178.143 0.546 RESID 92 (Y): CA 61.813 61.813 61.481 0.332 RESID 92 (Y): CB 38.578 38.578 37.827 0.751 RESID 92 (Y): H 7.915 7.915 8.418 -0.503 RESID 93 (A): N 120.944 120.944 121.554 -0.610 RESID 93 (A): HA 4.185 4.185 4.202 -0.017 RESID 93 (A): C 178.416 178.416 179.299 -0.883 RESID 93 (A): CA 55.950 55.950 55.563 0.387 RESID 93 (A): CB 18.002 18.002 18.261 -0.259 RESID 93 (A): H 8.221 8.221 8.872 -0.651 RESID 94 (R): N 119.009 119.009 118.830 0.179 RESID 94 (R): HA 4.047 4.047 4.021 0.026 RESID 94 (R): C 179.238 179.238 178.604 0.634 RESID 94 (R): CA 59.223 59.223 59.156 0.067 RESID 94 (R): CB 27.950 27.950 30.192 -2.242 RESID 94 (R): H 7.999 7.999 7.767 0.232 RESID 95 (I): N 120.696 120.696 120.187 0.509 RESID 95 (I): HA 3.370 3.370 3.711 -0.341 RESID 95 (I): C 180.301 180.301 178.648 1.653 RESID 95 (I): CA 66.708 66.708 64.825 1.883 RESID 95 (I): CB 37.811 37.811 37.617 0.194 RESID 95 (I): H 7.833 7.833 8.452 -0.619 RESID 96 (G): N 108.871 108.871 108.122 0.749 RESID 96 (G): C 174.651 174.651 175.855 -1.204 RESID 96 (G): CA 48.910 48.910 47.372 1.538 RESID 96 (G): H 8.647 8.647 8.917 -0.270 RESID 97 (N): N 120.231 120.231 121.295 -1.064 RESID 97 (N): HA 4.859 4.859 4.904 -0.045 RESID 97 (N): C 178.056 178.056 178.325 -0.269 RESID 97 (N): CA 55.334 55.334 55.641 -0.307 RESID 97 (N): CB 37.739 37.739 38.316 -0.577 RESID 97 (N): H 9.392 9.392 8.650 0.742 RESID 98 (S): N 119.411 119.411 117.551 1.860 RESID 98 (S): HA 3.983 3.983 4.442 -0.459 RESID 98 (S): C 174.046 174.046 176.506 -2.460 RESID 98 (S): CA 62.700 62.700 61.868 0.832 RESID 98 (S): CB 62.675 62.675 62.510 0.165 RESID 98 (S): H 8.485 8.485 8.510 -0.025 RESID 99 (Y): N 121.027 121.027 122.519 -1.492 RESID 99 (Y): HA 4.385 4.385 4.518 -0.133 RESID 99 (Y): C 178.606 178.606 178.126 0.480 RESID 99 (Y): CA 62.037 62.037 60.875 1.162 RESID 99 (Y): CB 37.277 37.277 37.845 -0.568 RESID 99 (Y): H 7.370 7.370 7.739 -0.369 RESID 100 (F): N 123.698 123.698 120.386 3.312 RESID 100 (F): HA 3.635 3.635 4.045 -0.410 RESID 100 (F): C 179.898 179.898 177.152 2.746 RESID 100 (F): CA 62.062 62.062 61.579 0.483 RESID 100 (F): CB 40.139 40.139 39.458 0.681 RESID 100 (F): H 9.013 9.013 8.713 0.300 RESID 101 (K): N 118.902 118.902 115.708 3.194 RESID 101 (K): HA 4.105 4.105 3.899 0.206 RESID 101 (K): C 177.609 177.609 177.156 0.453 RESID 101 (K): CA 57.734 57.734 57.186 0.548 RESID 101 (K): CB 31.574 31.574 31.425 0.149 RESID 101 (K): H 8.164 8.164 8.207 -0.043 RESID 102 (E): N 115.711 115.711 116.813 -1.102 RESID 102 (E): HA 4.272 4.272 4.126 0.146 RESID 102 (E): C 174.433 174.433 176.341 -1.908 RESID 102 (E): CA 56.337 56.337 56.265 0.072 RESID 102 (E): CB 31.222 31.222 29.615 1.607 RESID 102 (E): H 6.833 6.833 7.130 -0.297 RESID 103 (E): N 112.620 112.620 116.001 -3.381 RESID 103 (E): HA 2.649 2.649 3.134 -0.485 RESID 103 (E): C 174.956 174.956 174.972 -0.016 RESID 103 (E): CA 57.082 57.082 57.418 -0.336 RESID 103 (E): CB 26.081 26.081 28.839 -2.758 RESID 103 (E): H 7.640 7.640 7.415 0.225 RESID 104 (K): N 121.427 121.427 120.761 0.666 RESID 104 (K): HA 4.468 4.468 4.347 0.121 RESID 104 (K): C 177.520 177.520 176.187 1.333 RESID 104 (K): CA 53.824 53.824 55.005 -1.181 RESID 104 (K): CB 30.922 30.922 31.036 -0.114 RESID 104 (K): H 7.772 7.772 8.033 -0.261 RESID 105 (Y): N 117.967 117.967 120.691 -2.724 RESID 105 (Y): HA 3.947 3.947 4.262 -0.315 RESID 105 (Y): C 177.255 177.255 177.846 -0.591 RESID 105 (Y): CA 62.596 62.596 61.683 0.913 RESID 105 (Y): CB 38.484 38.484 38.126 0.358 RESID 105 (Y): H 6.795 6.795 7.583 -0.788 RESID 106 (K): N 119.458 119.458 119.656 -0.198 RESID 106 (K): HA 3.975 3.975 3.988 -0.013 RESID 106 (K): C 179.224 179.224 178.666 0.558 RESID 106 (K): CA 60.318 60.318 59.865 0.453 RESID 106 (K): CB 31.858 31.858 31.686 0.172 RESID 106 (K): H 8.743 8.743 8.517 0.226 RESID 107 (D): N 119.634 119.634 118.746 0.888 RESID 107 (D): HA 4.195 4.195 4.322 -0.127 RESID 107 (D): C 177.520 177.520 177.924 -0.404 RESID 107 (D): CA 57.196 57.196 57.743 -0.547 RESID 107 (D): CB 39.787 39.787 39.859 -0.072 RESID 107 (D): H 7.483 7.483 7.537 -0.054 RESID 108 (A): N 120.467 120.467 123.918 -3.451 RESID 108 (A): HA 4.053 4.053 3.973 0.080 RESID 108 (A): C 177.963 177.963 179.179 -1.216 RESID 108 (A): CA 56.058 56.058 55.388 0.670 RESID 108 (A): CB 17.795 17.795 18.715 -0.920 RESID 108 (A): H 8.039 8.039 8.099 -0.060 RESID 109 (I): N 116.973 116.973 117.853 -0.880 RESID 109 (I): HA 3.882 3.882 3.917 -0.035 RESID 109 (I): C 177.475 177.475 177.782 -0.307 RESID 109 (I): CA 65.947 65.947 66.241 -0.294 RESID 109 (I): CB 39.394 39.394 37.909 1.485 RESID 109 (I): H 8.305 8.305 8.534 -0.229 RESID 110 (H): N 119.014 119.014 120.634 -1.620 RESID 110 (H): HA 4.232 4.232 4.031 0.201 RESID 110 (H): C 178.494 178.494 177.020 1.474 RESID 110 (H): CA 59.968 59.968 60.486 -0.518 RESID 110 (H): CB 29.898 29.898 29.673 0.225 RESID 110 (H): H 7.644 7.644 7.562 0.082 RESID 111 (F): N 116.069 116.069 117.480 -1.411 RESID 111 (F): HA 3.947 3.947 4.242 -0.295 RESID 111 (F): C 178.919 178.919 178.130 0.789 RESID 111 (F): CA 63.889 63.889 61.460 2.429 RESID 111 (F): CB 38.742 38.742 38.710 0.032 RESID 111 (F): H 7.731 7.731 8.179 -0.448 RESID 112 (Y): N 122.350 122.350 119.954 2.396 RESID 112 (Y): HA 4.592 4.592 4.136 0.456 RESID 112 (Y): C 178.759 178.759 178.021 0.738 RESID 112 (Y): CA 58.696 58.696 60.167 -1.471 RESID 112 (Y): CB 36.262 36.262 37.752 -1.490 RESID 112 (Y): H 9.586 9.586 8.641 0.945 RESID 113 (N): N 118.773 118.773 116.861 1.912 RESID 113 (N): HA 4.536 4.536 4.378 0.158 RESID 113 (N): C 179.016 179.016 177.773 1.243 RESID 113 (N): CA 56.710 56.710 56.179 0.531 RESID 113 (N): CB 37.532 37.532 38.386 -0.854 RESID 113 (N): H 8.939 8.939 8.515 0.424 RESID 114 (K): N 121.153 121.153 118.120 3.033 RESID 114 (K): HA 3.761 3.761 3.733 0.028 RESID 114 (K): C 178.601 178.601 178.180 0.421 RESID 114 (K): CA 59.409 59.409 58.932 0.477 RESID 114 (K): CB 30.541 30.541 31.365 -0.824 RESID 114 (K): H 7.343 7.343 7.695 -0.352 RESID 115 (S): N 112.124 112.124 115.751 -3.627 RESID 115 (S): HA 4.208 4.208 4.316 -0.108 RESID 115 (S): C 176.635 176.635 176.170 0.465 RESID 115 (S): CA 62.616 62.616 61.591 1.025 RESID 115 (S): CB 63.713 63.713 63.038 0.675 RESID 115 (S): H 8.017 8.017 7.741 0.276 RESID 116 (L): N 117.778 117.778 120.909 -3.131 RESID 116 (L): HA 4.151 4.151 4.072 0.079 RESID 116 (L): C 178.034 178.034 178.585 -0.551 RESID 116 (L): CA 57.010 57.010 56.989 0.021 RESID 116 (L): CB 42.114 42.114 40.853 1.261 RESID 116 (L): H 8.741 8.741 7.944 0.797 RESID 117 (A): N 119.035 119.035 119.543 -0.508 RESID 117 (A): HA 4.049 4.049 4.061 -0.012 RESID 117 (A): C 179.291 179.291 179.116 0.175 RESID 117 (A): CA 54.031 54.031 54.319 -0.288 RESID 117 (A): CB 18.189 18.189 18.812 -0.623 RESID 117 (A): H 7.657 7.657 7.633 0.024 RESID 118 (E): N 116.735 116.735 116.214 0.521 RESID 118 (E): HA 4.352 4.352 4.407 -0.055 RESID 118 (E): C 176.847 176.847 176.542 0.305 RESID 118 (E): CA 57.641 57.641 57.231 0.410 RESID 118 (E): CB 30.395 30.395 31.632 -1.237 RESID 118 (E): H 7.318 7.318 7.711 -0.393 RESID 119 (H): N 117.007 117.007 119.594 -2.587 RESID 119 (H): HA 4.792 4.792 4.861 -0.069 RESID 119 (H): C 172.886 172.886 173.553 -0.667 RESID 119 (H): CA 55.779 55.779 54.438 1.341 RESID 119 (H): CB 33.689 33.689 31.897 1.792 RESID 119 (H): H 8.399 8.399 8.691 -0.292 RESID 120 (R): N 130.659 130.659 128.233 2.426 RESID 120 (R): HA 4.152 4.152 4.224 -0.072 RESID 120 (R): C 175.063 175.063 175.018 0.045 RESID 120 (R): CA 57.827 57.827 57.446 0.381 RESID 120 (R): CB 29.737 29.737 30.136 -0.399 RESID 120 (R): H 8.806 8.806 8.868 -0.062 RESID 121 (T): N 113.999 113.999 118.750 -4.751 RESID 121 (T): HA 4.787 4.787 4.698 0.089 RESID 121 (T): C 173.217 173.217 172.889 0.328 RESID 121 (T): CA 57.638 57.638 58.839 -1.201 RESID 121 (T): CB 70.679 70.679 70.574 0.105 RESID 121 (T): H 6.599 6.599 7.766 -1.167 RESID 122 (P): HA 4.256 4.256 4.313 -0.057 RESID 122 (P): CA 64.809 64.809 64.922 -0.113 RESID 122 (P): CB 31.760 31.760 31.861 -0.101 RESID 123 (D): N 115.898 115.898 117.884 -1.986 RESID 123 (D): HA 4.292 4.292 4.400 -0.108 RESID 123 (D): C 178.477 178.477 178.416 0.061 RESID 123 (D): CA 56.844 56.844 57.572 -0.728 RESID 123 (D): CB 40.159 40.159 40.360 -0.201 RESID 123 (D): H 8.642 8.642 8.820 -0.178 RESID 124 (V): N 119.650 119.650 119.561 0.089 RESID 124 (V): HA 3.332 3.332 3.615 -0.283 RESID 124 (V): C 177.166 177.166 177.646 -0.480 RESID 124 (V): CA 66.133 66.133 64.819 1.314 RESID 124 (V): CB 31.129 31.129 31.172 -0.043 RESID 124 (V): H 7.045 7.045 7.321 -0.276 RESID 125 (L): N 121.626 121.626 121.973 -0.347 RESID 125 (L): HA 3.927 3.927 3.801 0.126 RESID 125 (L): C 178.548 178.548 178.104 0.444 RESID 125 (L): CA 58.671 58.671 58.685 -0.014 RESID 125 (L): CB 41.866 41.866 41.647 0.219 RESID 125 (L): H 7.547 7.547 8.130 -0.583 RESID 126 (K): N 117.377 117.377 119.160 -1.783 RESID 126 (K): HA 4.014 4.014 3.804 0.210 RESID 126 (K): C 179.345 179.345 178.773 0.572 RESID 126 (K): CA 59.462 59.462 59.790 -0.328 RESID 126 (K): CB 32.367 32.367 32.165 0.202 RESID 126 (K): H 7.795 7.795 8.216 -0.421 RESID 127 (K): N 119.985 119.985 119.091 0.894 RESID 127 (K): HA 3.903 3.903 3.722 0.181 RESID 127 (K): C 177.910 177.910 178.254 -0.344 RESID 127 (K): CA 58.127 58.127 58.469 -0.342 RESID 127 (K): CB 31.595 31.595 31.270 0.325 RESID 127 (K): H 7.342 7.342 7.802 -0.460 RESID 128 (C): N 119.772 119.772 119.305 0.467 RESID 128 (C): HA 4.071 4.071 4.004 0.067 RESID 128 (C): C 176.718 176.718 176.697 0.021 RESID 128 (C): CA 63.133 63.133 63.383 -0.250 RESID 128 (C): CB 26.288 26.288 27.105 -0.817 RESID 128 (C): H 8.271 8.271 8.119 0.152 RESID 129 (Q): N 117.454 117.454 118.390 -0.936 RESID 129 (Q): HA 4.163 4.163 3.940 0.223 RESID 129 (Q): C 179.492 179.492 178.162 1.330 RESID 129 (Q): CA 59.037 59.037 58.971 0.066 RESID 129 (Q): CB 28.057 28.057 28.459 -0.402 RESID 129 (Q): H 8.277 8.277 8.135 0.142 RESID 130 (Q): N 120.672 120.672 120.645 0.027 RESID 130 (Q): HA 4.124 4.124 4.051 0.073 RESID 130 (Q): C 178.388 178.388 178.135 0.253 RESID 130 (Q): CA 59.130 59.130 58.631 0.499 RESID 130 (Q): CB 28.336 28.336 28.112 0.224 RESID 130 (Q): H 8.209 8.209 7.942 0.267 RESID 131 (A): N 121.550 121.550 121.535 0.015 RESID 131 (A): HA 4.022 4.022 4.070 -0.048 RESID 131 (A): C 178.280 178.280 179.453 -1.173 RESID 131 (A): CA 55.499 55.499 55.784 -0.285 RESID 131 (A): CB 18.589 18.589 18.509 0.080 RESID 131 (A): H 8.488 8.488 8.782 -0.294 RESID 132 (E): N 116.853 116.853 118.855 -2.002 RESID 132 (E): HA 3.882 3.882 4.118 -0.236 RESID 132 (E): C 178.937 178.937 178.998 -0.061 RESID 132 (E): CA 59.803 59.803 59.505 0.298 RESID 132 (E): CB 30.321 30.321 29.752 0.569 RESID 132 (E): H 8.516 8.516 7.942 0.574 RESID 133 (K): N 120.138 120.138 118.412 1.726 RESID 133 (K): HA 3.994 3.994 4.130 -0.136 RESID 133 (K): C 178.618 178.618 179.423 -0.805 RESID 133 (K): CA 59.503 59.503 59.144 0.359 RESID 133 (K): CB 32.412 32.412 32.165 0.247 RESID 133 (K): H 7.867 7.867 8.121 -0.254 RESID 134 (I): N 119.746 119.746 121.472 -1.726 RESID 134 (I): HA 3.612 3.612 3.560 0.052 RESID 134 (I): C 178.884 178.884 177.792 1.092 RESID 134 (I): CA 64.902 64.902 65.128 -0.226 RESID 134 (I): CB 38.204 38.204 37.664 0.540 RESID 134 (I): H 7.747 7.747 8.334 -0.587 RESID 135 (L): N 119.242 119.242 119.783 -0.541 RESID 135 (L): HA 4.007 4.007 3.820 0.187 RESID 135 (L): C 179.471 179.471 178.435 1.036 RESID 135 (L): CA 57.661 57.661 57.695 -0.034 RESID 135 (L): CB 42.304 42.304 41.792 0.512 RESID 135 (L): H 7.735 7.735 8.134 -0.399 RESID 136 (K): N 117.964 117.964 119.467 -1.503 RESID 136 (K): HA 4.161 4.161 3.975 0.186 RESID 136 (K): C 178.246 178.246 178.082 0.164 RESID 136 (K): CA 58.119 58.119 59.152 -1.033 RESID 136 (K): CB 32.440 32.440 32.107 0.333 RESID 136 (K): H 7.810 7.810 7.463 0.347 RESID 137 (E): N 117.818 117.818 117.738 0.080 RESID 137 (E): HA 4.245 4.245 4.141 0.104 RESID 137 (E): C 177.095 177.095 177.825 -0.730 RESID 137 (E): CA 57.482 57.482 58.100 -0.618 RESID 137 (E): CB 29.640 29.640 28.994 0.645 RESID 137 (E): H 7.793 7.793 7.700 0.093 RESID 138 (Q): N 118.229 118.229 117.207 1.022 RESID 138 (Q): HA 4.403 4.403 4.252 0.151 RESID 138 (Q): C 175.413 175.413 176.476 -1.063 RESID 138 (Q): CA 55.986 55.986 56.461 -0.475 RESID 138 (Q): CB 29.498 29.498 29.175 0.323 RESID 138 (Q): H 7.737 7.737 7.588 0.149 N HA C CA CB H RESID 11 (K): -0.811 0.052 0.823 0.277 0.351 -0.530 RESID 12 (K): 2.212 -0.120 0.512 1.012 0.415 0.250 RESID 13 (Q): -0.254 0.110 0.695 -0.358 -0.362 0.683 RESID 14 (A): 0.509 -0.056 -0.782 0.585 1.065 -0.293 RESID 15 (L): -2.451 0.094 0.925 0.287 0.565 -0.302 RESID 16 (K): -0.315 0.017 0.479 -0.515 -0.590 -0.085 RESID 17 (E): 0.112 0.001 0.228 0.584 -0.404 -0.336 RESID 18 (K): -0.403 -0.188 -0.747 0.261 -1.514 0.397 RESID 19 (E): -0.560 0.077 0.481 0.024 -0.330 -0.272 RESID 20 (L): 0.302 0.048 2.173 0.302 -0.243 -0.625 RESID 21 (G): 2.426 ----- -1.053 1.440 ----- 0.291 RESID 22 (N): 1.519 0.157 0.904 -0.241 -1.365 0.993 RESID 23 (D): 1.207 0.060 0.179 0.531 0.156 -0.032 RESID 24 (A): -0.292 0.190 0.116 0.536 -0.821 -0.169 RESID 25 (Y): 1.734 -0.061 1.658 -0.324 0.521 0.605 RESID 26 (K): 2.981 -0.153 0.914 0.983 -0.069 0.250 RESID 27 (K): -1.625 -0.007 -0.093 0.312 -0.181 -0.091 RESID 28 (K): -2.617 -0.043 -0.127 -0.370 -2.169 0.440 RESID 29 (D): -0.568 0.039 1.199 -0.433 -1.317 -0.202 RESID 30 (F): -0.604 0.089 0.010 -1.648 -1.084 -0.235 RESID 31 (D): -0.913 0.077 0.431 -0.349 -0.159 0.089 RESID 32 (T): 1.503 -0.193 -0.487 -0.246 -1.663 -0.369 RESID 33 (A): -2.940 -0.257 -1.230 0.901 -0.335 -0.540 RESID 34 (L): -3.430 -0.235 -1.017 0.723 0.732 -0.395 RESID 35 (K): -1.903 0.039 1.035 0.720 -0.028 -0.542 RESID 36 (H): -1.797 0.065 0.020 0.093 -1.671 -0.567 RESID 37 (Y): -1.157 0.309 0.052 -2.166 0.044 0.027 RESID 38 (D): 0.572 0.042 0.212 0.120 0.030 0.857 RESID 39 (K): 0.158 0.115 -0.187 -0.636 -0.868 -0.443 RESID 40 (A): 0.136 -0.086 -1.107 0.482 -1.502 -0.287 RESID 41 (K): -3.367 -0.181 -0.355 -0.448 -0.403 -0.154 RESID 42 (E): -1.025 -0.195 0.166 -0.036 0.199 -0.231 RESID 43 (L): -0.249 0.039 0.127 -0.573 0.833 -0.030 RESID 44 (D): 0.543 0.093 -0.875 -0.571 -1.464 0.023 RESID 45 (P): ----- 0.331 0.962 -0.040 0.101 ----- RESID 46 (T): 0.369 0.150 -2.416 -2.597 0.694 -0.234 RESID 47 (N): -3.560 0.038 0.286 -0.231 1.467 -1.132 RESID 48 (M): 2.527 -0.268 0.007 -0.749 0.796 2.199 RESID 49 (T): -2.205 0.045 -0.475 -1.929 0.178 0.388 RESID 50 (Y): 0.980 0.122 -0.813 -1.197 -1.213 -1.237 RESID 51 (I): -2.800 0.260 1.152 -0.236 0.309 -0.412 RESID 52 (T): -1.506 -0.112 1.007 -0.133 -0.679 -0.308 RESID 53 (N): 1.719 -0.097 0.147 0.711 -1.437 0.065 RESID 54 (Q): -2.204 0.165 0.284 0.808 0.782 -0.505 RESID 55 (A): -0.067 -0.071 0.144 1.072 1.137 0.231 RESID 56 (A): 0.009 -0.115 0.240 0.600 -0.407 0.439 RESID 57 (V): -1.387 -0.640 -0.280 1.139 -0.760 -0.135 RESID 58 (Y): -2.911 -0.164 -0.673 2.332 -0.478 -0.047 RESID 59 (F): 0.026 -0.258 1.276 1.141 -0.865 0.732 RESID 60 (E): 2.962 0.065 0.910 0.915 -0.040 0.379 RESID 61 (K): -1.055 0.028 -0.789 0.434 -0.230 -0.301 RESID 62 (G): 0.293 ----- -1.160 0.076 ----- -0.149 RESID 63 (D): -1.619 -0.090 -0.307 -1.708 -0.288 -0.425 RESID 64 (Y): 1.025 -0.183 0.347 -0.290 -0.787 -0.120 RESID 65 (N): 1.874 0.086 0.104 0.458 0.252 0.211 RESID 66 (K): 0.327 -0.123 -0.102 -0.289 0.211 -0.114 RESID 67 (C): -1.839 -0.125 -0.540 0.163 0.028 -0.042 RESID 68 (R): -1.734 0.376 -0.557 0.144 0.366 0.515 RESID 69 (E): 0.771 0.014 0.720 -0.025 0.601 0.450 RESID 70 (L): 0.609 0.026 0.128 0.120 0.230 -0.012 RESID 71 (C): -1.036 0.000 0.066 0.637 1.103 0.658 RESID 72 (E): -0.200 0.081 1.292 1.511 1.090 0.257 RESID 73 (K): -0.531 0.161 -0.286 -0.436 -0.731 0.293 RESID 74 (A): -1.491 -0.103 -0.348 -0.031 0.132 0.401 RESID 75 (I): -0.984 -0.263 -1.099 0.662 0.827 -0.504 RESID 76 (E): -1.246 0.130 0.596 0.138 0.018 -0.357 RESID 77 (V): 1.217 0.079 1.000 0.456 0.725 -0.162 RESID 78 (G): 3.005 ----- 1.052 1.086 ----- 0.549 RESID 79 (R): 0.394 0.059 2.672 0.885 0.012 0.312 RESID 80 (E): -0.215 0.047 -0.021 0.404 0.168 0.108 RESID 81 (N): -1.824 0.225 -2.078 0.570 0.784 -0.173 RESID 82 (R): 1.824 0.070 0.669 0.433 -0.048 0.116 RESID 83 (E): -0.699 -0.104 -0.720 0.404 0.014 0.275 RESID 84 (D): 0.366 0.083 1.203 -0.423 1.852 0.146 RESID 85 (Y): 2.915 -0.020 0.443 0.830 -0.340 -0.281 RESID 86 (R): 0.509 -0.493 1.517 -0.122 0.144 0.890 RESID 87 (Q): -2.595 0.087 1.245 -0.855 0.878 -0.877 RESID 88 (I): 1.340 -0.137 0.151 -0.513 -0.834 -0.597 RESID 89 (A): -1.767 -0.032 1.819 0.823 1.897 0.030 RESID 90 (K): 1.555 0.040 0.167 1.381 1.092 -0.263 RESID 91 (A): 0.991 0.083 0.191 0.647 -0.243 -0.603 RESID 92 (Y): -3.507 0.398 0.546 0.332 0.751 -0.503 RESID 93 (A): -0.610 -0.017 -0.883 0.387 -0.259 -0.651 RESID 94 (R): 0.179 0.026 0.634 0.067 -2.242 0.232 RESID 95 (I): 0.509 -0.341 1.653 1.883 0.194 -0.619 RESID 96 (G): 0.749 ----- -1.204 1.538 ----- -0.270 RESID 97 (N): -1.064 -0.045 -0.269 -0.307 -0.577 0.742 RESID 98 (S): 1.860 -0.459 -2.460 0.832 0.165 -0.025 RESID 99 (Y): -1.492 -0.133 0.480 1.162 -0.568 -0.369 RESID 100 (F): 3.312 -0.410 2.746 0.483 0.681 0.300 RESID 101 (K): 3.194 0.206 0.453 0.548 0.149 -0.043 RESID 102 (E): -1.102 0.146 -1.908 0.072 1.607 -0.297 RESID 103 (E): -3.381 -0.485 -0.016 -0.336 -2.758 0.225 RESID 104 (K): 0.666 0.121 1.333 -1.181 -0.114 -0.261 RESID 105 (Y): -2.724 -0.315 -0.591 0.913 0.358 -0.788 RESID 106 (K): -0.198 -0.013 0.558 0.453 0.172 0.226 RESID 107 (D): 0.888 -0.127 -0.404 -0.547 -0.072 -0.054 RESID 108 (A): -3.451 0.080 -1.216 0.670 -0.920 -0.060 RESID 109 (I): -0.880 -0.035 -0.307 -0.294 1.485 -0.229 RESID 110 (H): -1.620 0.201 1.474 -0.518 0.225 0.082 RESID 111 (F): -1.411 -0.295 0.789 2.429 0.032 -0.448 RESID 112 (Y): 2.396 0.456 0.738 -1.471 -1.490 0.945 RESID 113 (N): 1.912 0.158 1.243 0.531 -0.854 0.424 RESID 114 (K): 3.033 0.028 0.421 0.477 -0.824 -0.352 RESID 115 (S): -3.627 -0.108 0.465 1.025 0.675 0.276 RESID 116 (L): -3.131 0.079 -0.551 0.021 1.261 0.797 RESID 117 (A): -0.508 -0.012 0.175 -0.288 -0.623 0.024 RESID 118 (E): 0.521 -0.055 0.305 0.410 -1.237 -0.393 RESID 119 (H): -2.587 -0.069 -0.667 1.341 1.792 -0.292 RESID 120 (R): 2.426 -0.072 0.045 0.381 -0.399 -0.062 RESID 121 (T): -4.751 0.089 0.328 -1.201 0.105 -1.167 RESID 122 (P): ----- -0.057 ----- -0.113 -0.101 ----- RESID 123 (D): -1.986 -0.108 0.061 -0.728 -0.201 -0.178 RESID 124 (V): 0.089 -0.283 -0.480 1.314 -0.043 -0.276 RESID 125 (L): -0.347 0.126 0.444 -0.014 0.219 -0.583 RESID 126 (K): -1.783 0.210 0.572 -0.328 0.202 -0.421 RESID 127 (K): 0.894 0.181 -0.344 -0.342 0.325 -0.460 RESID 128 (C): 0.467 0.067 0.021 -0.250 -0.817 0.152 RESID 129 (Q): -0.936 0.223 1.330 0.066 -0.402 0.142 RESID 130 (Q): 0.027 0.073 0.253 0.499 0.224 0.267 RESID 131 (A): 0.015 -0.048 -1.173 -0.285 0.080 -0.294 RESID 132 (E): -2.002 -0.236 -0.061 0.298 0.569 0.574 RESID 133 (K): 1.726 -0.136 -0.805 0.359 0.247 -0.254 RESID 134 (I): -1.726 0.052 1.092 -0.226 0.540 -0.587 RESID 135 (L): -0.541 0.187 1.036 -0.034 0.512 -0.399 RESID 136 (K): -1.503 0.186 0.164 -1.033 0.333 0.347 RESID 137 (E): 0.080 0.104 -0.730 -0.618 0.645 0.093 RESID 138 (Q): 1.022 0.151 -1.063 -0.475 0.323 0.149 DATA CS_STAT_INFO N RMS: 1.850 ppm Count: 127 Average Difference: 0.365 +/- 1.821 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 133 Average Difference: 0.002 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.918 ppm Count: 128 Average Difference: -0.146 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 0.836 ppm Count: 129 Average Difference: -0.156 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 125 Average Difference: 0.061 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 127 Average Difference: 0.046 +/- 0.477 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 120.015 -2.312 RESID 10 (N): HA 4.524 4.524 4.457 0.067 RESID 10 (N): C 177.151 177.151 177.091 0.060 RESID 10 (N): CA 56.552 56.552 55.431 1.121 RESID 10 (N): CB 36.901 36.901 38.328 -1.427 RESID 10 (N): H 8.639 8.639 8.606 0.033 RESID 11 (K): N 119.205 119.205 119.994 -0.789 RESID 11 (K): HA 4.059 4.059 4.086 -0.027 RESID 11 (K): C 178.916 178.916 178.822 0.094 RESID 11 (K): CA 60.061 60.061 59.281 0.780 RESID 11 (K): CB 32.691 32.691 31.977 0.714 RESID 11 (K): H 7.559 7.559 8.539 -0.980 RESID 12 (K): N 119.881 119.881 119.301 0.580 RESID 12 (K): HA 4.055 4.055 4.013 0.042 RESID 12 (K): C 179.607 179.607 178.946 0.661 RESID 12 (K): CA 59.430 59.430 59.817 -0.387 RESID 12 (K): CB 32.412 32.412 32.258 0.154 RESID 12 (K): H 7.907 7.907 7.672 0.235 RESID 13 (Q): N 119.409 119.409 118.946 0.463 RESID 13 (Q): HA 4.104 4.104 4.011 0.093 RESID 13 (Q): C 178.532 178.532 177.776 0.756 RESID 13 (Q): CA 58.458 58.458 58.605 -0.147 RESID 13 (Q): CB 28.259 28.259 28.652 -0.393 RESID 13 (Q): H 8.338 8.338 7.576 0.762 RESID 14 (A): N 123.211 123.211 122.511 0.700 RESID 14 (A): HA 3.772 3.772 3.855 -0.083 RESID 14 (A): C 178.458 178.458 178.842 -0.384 RESID 14 (A): CA 55.800 55.800 55.153 0.647 RESID 14 (A): CB 18.915 18.915 18.257 0.658 RESID 14 (A): H 8.327 8.327 8.521 -0.194 RESID 15 (L): N 117.307 117.307 120.422 -3.115 RESID 15 (L): HA 4.165 4.165 4.253 -0.088 RESID 15 (L): C 179.730 179.730 178.600 1.130 RESID 15 (L): CA 57.941 57.941 57.576 0.365 RESID 15 (L): CB 42.085 42.085 41.839 0.246 RESID 15 (L): H 7.655 7.655 7.607 0.048 RESID 16 (K): N 119.952 119.952 120.106 -0.154 RESID 16 (K): HA 4.111 4.111 4.176 -0.065 RESID 16 (K): C 179.415 179.415 178.783 0.632 RESID 16 (K): CA 58.944 58.944 58.661 0.283 RESID 16 (K): CB 31.595 31.595 31.765 -0.170 RESID 16 (K): H 7.367 7.367 7.505 -0.138 RESID 17 (E): N 119.005 119.005 119.357 -0.352 RESID 17 (E): HA 3.975 3.975 3.964 0.011 RESID 17 (E): C 179.079 179.079 178.934 0.145 RESID 17 (E): CA 59.337 59.337 58.991 0.346 RESID 17 (E): CB 28.601 28.601 29.060 -0.459 RESID 17 (E): H 7.980 7.980 8.544 -0.564 RESID 18 (K): N 120.489 120.489 120.683 -0.194 RESID 18 (K): HA 3.783 3.783 4.037 -0.254 RESID 18 (K): C 178.069 178.069 178.898 -0.829 RESID 18 (K): CA 60.251 60.251 60.068 0.183 RESID 18 (K): CB 31.055 31.055 32.506 -1.451 RESID 18 (K): H 8.613 8.613 8.131 0.482 RESID 19 (E): N 119.479 119.479 119.789 -0.310 RESID 19 (E): HA 4.087 4.087 4.061 0.026 RESID 19 (E): C 179.398 179.398 178.988 0.410 RESID 19 (E): CA 59.448 59.448 59.438 0.010 RESID 19 (E): CB 29.267 29.267 29.606 -0.339 RESID 19 (E): H 7.922 7.922 7.941 -0.019 RESID 20 (L): N 120.554 120.554 120.321 0.233 RESID 20 (L): HA 3.904 3.904 3.909 -0.005 RESID 20 (L): C 181.275 181.275 179.202 2.073 RESID 20 (L): CA 57.742 57.742 57.454 0.288 RESID 20 (L): CB 40.112 40.112 40.507 -0.395 RESID 20 (L): H 7.863 7.863 8.476 -0.613 RESID 21 (G): N 109.231 109.231 106.932 2.299 RESID 21 (G): C 174.385 174.385 175.335 -0.950 RESID 21 (G): CA 48.076 48.076 46.585 1.491 RESID 21 (G): H 8.665 8.665 8.511 0.154 RESID 22 (N): N 122.002 122.002 120.720 1.282 RESID 22 (N): HA 4.626 4.626 4.649 -0.023 RESID 22 (N): C 177.991 177.991 177.086 0.905 RESID 22 (N): CA 55.520 55.520 55.630 -0.110 RESID 22 (N): CB 37.460 37.460 39.024 -1.564 RESID 22 (N): H 9.024 9.024 8.291 0.733 RESID 23 (D): N 121.793 121.793 120.961 0.832 RESID 23 (D): HA 4.415 4.415 4.367 0.048 RESID 23 (D): C 178.140 178.140 177.940 0.200 RESID 23 (D): CA 57.755 57.755 57.414 0.341 RESID 23 (D): CB 40.997 40.997 40.819 0.178 RESID 23 (D): H 8.195 8.195 8.426 -0.231 RESID 24 (A): N 121.170 121.170 121.311 -0.141 RESID 24 (A): HA 4.195 4.195 4.006 0.189 RESID 24 (A): C 179.327 179.327 179.092 0.235 RESID 24 (A): CA 55.091 55.091 54.708 0.383 RESID 24 (A): CB 17.389 17.389 18.438 -1.049 RESID 24 (A): H 7.467 7.467 7.459 0.008 RESID 25 (Y): N 121.325 121.325 120.019 1.306 RESID 25 (Y): HA 3.831 3.831 4.230 -0.399 RESID 25 (Y): C 179.867 179.867 178.522 1.345 RESID 25 (Y): CA 61.572 61.572 61.950 -0.378 RESID 25 (Y): CB 39.214 39.214 38.711 0.503 RESID 25 (Y): H 9.096 9.096 8.510 0.586 RESID 26 (K): N 120.929 120.929 119.592 1.337 RESID 26 (K): HA 3.994 3.994 4.088 -0.094 RESID 26 (K): C 177.839 177.839 177.222 0.617 RESID 26 (K): CA 59.247 59.247 58.744 0.503 RESID 26 (K): CB 32.440 32.440 32.383 0.057 RESID 26 (K): H 8.366 8.366 8.247 0.119 RESID 27 (K): N 117.106 117.106 116.280 0.826 RESID 27 (K): HA 4.232 4.232 4.291 -0.059 RESID 27 (K): C 175.324 175.324 175.118 0.206 RESID 27 (K): CA 56.265 56.265 55.526 0.739 RESID 27 (K): CB 32.526 32.526 32.359 0.167 RESID 27 (K): H 7.177 7.177 7.218 -0.041 RESID 28 (K): N 113.543 113.543 115.494 -1.951 RESID 28 (K): HA 2.681 2.681 3.109 -0.428 RESID 28 (K): C 174.474 174.474 174.890 -0.416 RESID 28 (K): CA 56.903 56.903 56.670 0.233 RESID 28 (K): CB 28.111 28.111 29.492 -1.381 RESID 28 (K): H 7.723 7.723 7.642 0.081 RESID 29 (D): N 119.251 119.251 120.129 -0.878 RESID 29 (D): HA 4.797 4.797 4.562 0.235 RESID 29 (D): C 177.042 177.042 176.204 0.838 RESID 29 (D): CA 51.142 51.142 52.048 -0.906 RESID 29 (D): CB 38.331 38.331 39.309 -0.978 RESID 29 (D): H 7.992 7.992 8.078 -0.086 RESID 30 (F): N 120.112 120.112 121.331 -1.219 RESID 30 (F): HA 4.255 4.255 4.155 0.100 RESID 30 (F): C 177.308 177.308 177.601 -0.293 RESID 30 (F): CA 60.132 60.132 61.478 -1.346 RESID 30 (F): CB 37.682 37.682 38.409 -0.727 RESID 30 (F): H 7.265 7.265 7.368 -0.103 RESID 31 (D): N 119.332 119.332 119.038 0.294 RESID 31 (D): HA 4.466 4.466 4.439 0.027 RESID 31 (D): C 179.221 179.221 178.680 0.541 RESID 31 (D): CA 57.756 57.756 58.340 -0.584 RESID 31 (D): CB 39.998 39.998 40.703 -0.705 RESID 31 (D): H 8.665 8.665 8.662 0.003 RESID 32 (T): N 118.678 118.678 116.642 2.036 RESID 32 (T): HA 3.793 3.793 3.936 -0.143 RESID 32 (T): C 175.714 175.714 176.348 -0.634 RESID 32 (T): CA 65.831 65.831 66.257 -0.426 RESID 32 (T): CB 67.220 67.220 68.662 -1.442 RESID 32 (T): H 7.344 7.344 7.631 -0.287 RESID 33 (A): N 123.065 123.065 125.921 -2.856 RESID 33 (A): HA 3.894 3.894 4.189 -0.295 RESID 33 (A): C 178.029 178.029 179.456 -1.427 RESID 33 (A): CA 56.260 56.260 55.220 1.040 RESID 33 (A): CB 18.047 18.047 18.348 -0.300 RESID 33 (A): H 8.030 8.030 8.690 -0.660 RESID 34 (L): N 114.841 114.841 118.608 -3.767 RESID 34 (L): HA 3.999 3.999 4.316 -0.317 RESID 34 (L): C 178.161 178.161 179.183 -1.022 RESID 34 (L): CA 58.525 58.525 57.802 0.723 RESID 34 (L): CB 42.114 42.114 41.288 0.827 RESID 34 (L): H 8.137 8.137 8.634 -0.497 RESID 35 (K): N 118.138 118.138 120.143 -2.005 RESID 35 (K): HA 4.054 4.054 3.941 0.113 RESID 35 (K): C 180.071 180.071 178.691 1.380 RESID 35 (K): CA 59.562 59.562 59.111 0.451 RESID 35 (K): CB 31.857 31.857 32.048 -0.191 RESID 35 (K): H 7.282 7.282 8.144 -0.862 RESID 36 (H): N 118.114 118.114 119.525 -1.411 RESID 36 (H): HA 4.476 4.476 4.572 -0.096 RESID 36 (H): C 177.998 177.998 178.112 -0.114 RESID 36 (H): CA 59.763 59.763 59.426 0.337 RESID 36 (H): CB 28.203 28.203 29.906 -1.703 RESID 36 (H): H 7.441 7.441 7.761 -0.320 RESID 37 (Y): N 118.564 118.564 120.258 -1.694 RESID 37 (Y): HA 4.526 4.526 4.190 0.336 RESID 37 (Y): C 178.102 178.102 178.020 0.082 RESID 37 (Y): CA 58.850 58.850 60.779 -1.929 RESID 37 (Y): CB 37.550 37.550 37.431 0.119 RESID 37 (Y): H 8.687 8.687 8.675 0.012 RESID 38 (D): N 119.837 119.837 119.281 0.556 RESID 38 (D): HA 4.466 4.466 4.391 0.075 RESID 38 (D): C 178.674 178.674 178.486 0.188 RESID 38 (D): CA 57.648 57.648 57.550 0.098 RESID 38 (D): CB 40.916 40.916 40.876 0.040 RESID 38 (D): H 8.889 8.889 8.431 0.458 RESID 39 (K): N 120.361 120.361 120.353 0.008 RESID 39 (K): HA 4.135 4.135 4.025 0.110 RESID 39 (K): C 178.441 178.441 178.506 -0.065 RESID 39 (K): CA 58.144 58.144 58.756 -0.612 RESID 39 (K): CB 31.169 31.169 32.069 -0.900 RESID 39 (K): H 7.491 7.491 8.089 -0.598 RESID 40 (A): N 121.644 121.644 121.247 0.397 RESID 40 (A): HA 3.651 3.651 3.781 -0.130 RESID 40 (A): C 177.643 177.643 178.998 -1.355 RESID 40 (A): CA 55.836 55.836 55.274 0.562 RESID 40 (A): CB 16.420 16.420 17.894 -1.474 RESID 40 (A): H 8.268 8.268 8.480 -0.212 RESID 41 (K): N 116.080 116.080 119.502 -3.422 RESID 41 (K): HA 4.185 4.185 4.429 -0.244 RESID 41 (K): C 177.820 177.820 178.115 -0.295 RESID 41 (K): CA 58.598 58.598 58.875 -0.277 RESID 41 (K): CB 32.158 32.158 32.588 -0.430 RESID 41 (K): H 7.843 7.843 7.925 -0.082 RESID 42 (E): N 117.455 117.455 118.872 -1.417 RESID 42 (E): HA 3.964 3.964 4.139 -0.175 RESID 42 (E): C 179.200 179.200 178.442 0.758 RESID 42 (E): CA 58.659 58.659 58.904 -0.245 RESID 42 (E): CB 30.102 30.102 29.916 0.186 RESID 42 (E): H 7.648 7.648 7.781 -0.133 RESID 43 (L): N 118.635 118.635 118.389 0.246 RESID 43 (L): HA 4.155 4.155 4.179 -0.024 RESID 43 (L): C 177.325 177.325 175.703 1.622 RESID 43 (L): CA 56.839 56.839 57.884 -1.045 RESID 43 (L): CB 43.710 43.710 43.010 0.700 RESID 43 (L): H 7.896 7.896 7.990 -0.094 RESID 44 (D): N 115.803 115.803 116.143 -0.340 RESID 44 (D): HA 5.126 5.126 5.094 0.032 RESID 44 (D): C 173.760 173.760 174.704 -0.944 RESID 44 (D): CA 51.218 51.218 51.876 -0.658 RESID 44 (D): CB 41.574 41.574 42.929 -1.355 RESID 44 (D): H 8.135 8.135 8.418 -0.283 RESID 45 (P): HA 4.942 4.942 4.570 0.372 RESID 45 (P): C 177.821 177.821 177.141 0.680 RESID 45 (P): CA 64.370 64.370 64.237 0.133 RESID 45 (P): CB 32.727 32.727 32.202 0.525 RESID 46 (T): N 107.971 107.971 109.653 -1.682 RESID 46 (T): HA 4.294 4.294 4.188 0.106 RESID 46 (T): C 172.614 172.614 174.595 -1.981 RESID 46 (T): CA 61.468 61.468 62.836 -1.367 RESID 46 (T): CB 69.093 69.093 68.975 0.118 RESID 46 (T): H 7.774 7.774 7.638 0.136 RESID 47 (N): N 119.032 119.032 122.859 -3.827 RESID 47 (N): HA 4.697 4.697 4.618 0.079 RESID 47 (N): C 176.334 176.334 176.298 0.036 RESID 47 (N): CA 51.636 51.636 52.193 -0.557 RESID 47 (N): CB 39.596 39.596 38.266 1.330 RESID 47 (N): H 6.934 6.934 8.032 -1.098 RESID 48 (M): N 126.118 126.118 125.308 0.810 RESID 48 (M): HA 3.894 3.894 4.098 -0.204 RESID 48 (M): C 176.775 176.775 176.575 0.200 RESID 48 (M): CA 58.860 58.860 59.503 -0.643 RESID 48 (M): CB 33.061 33.061 31.558 1.504 RESID 48 (M): H 9.810 9.810 8.122 1.688 RESID 49 (T): N 115.234 115.234 117.329 -2.095 RESID 49 (T): HA 4.011 4.011 4.021 -0.010 RESID 49 (T): C 176.164 176.164 176.633 -0.469 RESID 49 (T): CA 64.980 64.980 66.645 -1.665 RESID 49 (T): CB 68.242 68.242 68.045 0.197 RESID 49 (T): H 8.090 8.090 7.992 0.098 RESID 50 (Y): N 120.071 120.071 118.420 1.651 RESID 50 (Y): HA 4.486 4.486 4.521 -0.035 RESID 50 (Y): C 177.042 177.042 177.496 -0.454 RESID 50 (Y): CA 58.458 58.458 58.531 -0.072 RESID 50 (Y): CB 35.984 35.984 37.253 -1.269 RESID 50 (Y): H 6.527 6.527 7.872 -1.345 RESID 51 (I): N 117.326 117.326 120.243 -2.917 RESID 51 (I): HA 4.126 4.126 3.899 0.227 RESID 51 (I): C 179.150 179.150 177.549 1.601 RESID 51 (I): CA 64.224 64.224 64.273 -0.049 RESID 51 (I): CB 38.432 38.432 38.135 0.297 RESID 51 (I): H 7.199 7.199 7.654 -0.455 RESID 52 (T): N 113.374 113.374 114.017 -0.643 RESID 52 (T): HA 3.858 3.858 4.047 -0.189 RESID 52 (T): C 177.878 177.878 176.312 1.566 RESID 52 (T): CA 65.977 65.977 65.590 0.387 RESID 52 (T): CB 67.512 67.512 68.580 -1.068 RESID 52 (T): H 8.208 8.208 8.386 -0.178 RESID 53 (N): N 121.924 121.924 119.794 2.130 RESID 53 (N): HA 4.165 4.165 4.051 0.114 RESID 53 (N): C 177.323 177.323 176.894 0.429 RESID 53 (N): CA 56.151 56.151 55.316 0.836 RESID 53 (N): CB 35.884 35.884 36.459 -0.575 RESID 53 (N): H 8.241 8.241 8.040 0.201 RESID 54 (Q): N 117.889 117.889 120.553 -2.664 RESID 54 (Q): HA 3.934 3.934 3.901 0.033 RESID 54 (Q): C 178.282 178.282 178.271 0.011 RESID 54 (Q): CA 59.963 59.963 58.929 1.034 RESID 54 (Q): CB 29.591 29.591 28.650 0.941 RESID 54 (Q): H 7.182 7.182 7.344 -0.162 RESID 55 (A): N 120.928 120.928 121.376 -0.448 RESID 55 (A): HA 4.114 4.114 4.094 0.020 RESID 55 (A): C 179.380 179.380 179.346 0.034 RESID 55 (A): CA 55.950 55.950 54.928 1.022 RESID 55 (A): CB 19.430 19.430 18.180 1.250 RESID 55 (A): H 8.342 8.342 7.926 0.416 RESID 56 (A): N 120.262 120.262 120.425 -0.163 RESID 56 (A): HA 3.994 3.994 4.095 -0.101 RESID 56 (A): C 179.699 179.699 179.435 0.264 RESID 56 (A): CA 55.448 55.448 54.763 0.685 RESID 56 (A): CB 17.911 17.911 18.191 -0.280 RESID 56 (A): H 8.054 8.054 7.628 0.426 RESID 57 (V): N 117.872 117.872 118.727 -0.855 RESID 57 (V): HA 3.372 3.372 3.773 -0.401 RESID 57 (V): C 177.644 177.644 177.893 -0.249 RESID 57 (V): CA 67.187 67.187 66.290 0.897 RESID 57 (V): CB 30.667 30.667 31.817 -1.150 RESID 57 (V): H 7.432 7.432 7.594 -0.162 RESID 58 (Y): N 116.392 116.392 119.691 -3.299 RESID 58 (Y): HA 3.954 3.954 4.070 -0.116 RESID 58 (Y): C 177.325 177.325 177.745 -0.420 RESID 58 (Y): CA 64.370 64.370 61.877 2.493 RESID 58 (Y): CB 37.190 37.190 37.939 -0.749 RESID 58 (Y): H 7.658 7.658 7.767 -0.109 RESID 59 (F): N 120.039 120.039 119.557 0.482 RESID 59 (F): HA 3.813 3.813 3.686 0.127 RESID 59 (F): C 178.548 178.548 177.088 1.460 RESID 59 (F): CA 62.070 62.070 61.449 0.621 RESID 59 (F): CB 38.693 38.693 39.338 -0.645 RESID 59 (F): H 8.591 8.591 8.302 0.289 RESID 60 (E): N 121.020 121.020 117.769 3.251 RESID 60 (E): HA 4.034 4.034 3.881 0.153 RESID 60 (E): C 178.836 178.836 178.069 0.767 RESID 60 (E): CA 58.890 58.890 58.044 0.846 RESID 60 (E): CB 28.860 28.860 28.745 0.115 RESID 60 (E): H 8.085 8.085 7.867 0.218 RESID 61 (K): N 115.767 115.767 116.811 -1.044 RESID 61 (K): HA 4.074 4.074 3.935 0.139 RESID 61 (K): C 176.582 176.582 177.455 -0.873 RESID 61 (K): CA 57.154 57.154 57.156 -0.002 RESID 61 (K): CB 32.774 32.774 33.049 -0.275 RESID 61 (K): H 7.675 7.675 7.857 -0.182 RESID 62 (G): N 107.292 107.292 105.099 2.193 RESID 62 (G): C 172.915 172.915 174.251 -1.336 RESID 62 (G): CA 44.512 44.512 44.406 0.107 RESID 62 (G): H 7.488 7.488 7.426 0.062 RESID 63 (D): N 120.929 120.929 123.695 -2.766 RESID 63 (D): HA 4.696 4.696 4.789 -0.093 RESID 63 (D): C 175.962 175.962 176.117 -0.155 RESID 63 (D): CA 50.920 50.920 53.036 -2.116 RESID 63 (D): CB 39.482 39.482 39.294 0.188 RESID 63 (D): H 7.865 7.865 7.946 -0.081 RESID 64 (Y): N 122.072 122.072 121.096 0.976 RESID 64 (Y): HA 3.974 3.974 4.023 -0.049 RESID 64 (Y): C 177.839 177.839 177.486 0.353 RESID 64 (Y): CA 60.908 60.908 61.790 -0.882 RESID 64 (Y): CB 36.905 36.905 37.976 -1.071 RESID 64 (Y): H 7.103 7.103 7.526 -0.423 RESID 65 (N): N 118.456 118.456 115.805 2.651 RESID 65 (N): HA 4.315 4.315 4.309 0.006 RESID 65 (N): C 177.432 177.432 177.231 0.201 RESID 65 (N): CA 56.990 56.990 56.670 0.320 RESID 65 (N): CB 38.213 38.213 38.046 0.167 RESID 65 (N): H 8.742 8.742 8.585 0.157 RESID 66 (K): N 121.459 121.459 120.643 0.816 RESID 66 (K): HA 3.884 3.884 4.076 -0.192 RESID 66 (K): C 178.193 178.193 178.244 -0.051 RESID 66 (K): CA 57.756 57.756 57.581 0.175 RESID 66 (K): CB 31.757 31.757 31.941 -0.184 RESID 66 (K): H 7.619 7.619 7.554 0.065 RESID 67 (C): N 116.063 116.063 119.386 -3.323 RESID 67 (C): HA 4.034 4.034 4.223 -0.189 RESID 67 (C): C 176.346 176.346 176.609 -0.263 RESID 67 (C): CA 62.672 62.672 63.126 -0.454 RESID 67 (C): CB 26.239 26.239 27.221 -0.982 RESID 67 (C): H 7.860 7.860 8.107 -0.247 RESID 68 (R): N 118.942 118.942 119.362 -0.420 RESID 68 (R): HA 4.183 4.183 3.918 0.265 RESID 68 (R): C 177.441 177.441 178.059 -0.618 RESID 68 (R): CA 59.337 59.337 58.560 0.777 RESID 68 (R): CB 29.733 29.733 28.373 1.360 RESID 68 (R): H 8.257 8.257 8.072 0.185 RESID 69 (E): N 119.700 119.700 120.725 -1.025 RESID 69 (E): HA 3.994 3.994 4.020 -0.026 RESID 69 (E): C 180.035 180.035 178.561 1.474 RESID 69 (E): CA 59.261 59.261 58.968 0.293 RESID 69 (E): CB 29.764 29.764 29.146 0.618 RESID 69 (E): H 7.974 7.974 7.385 0.589 RESID 70 (L): N 119.268 119.268 119.354 -0.086 RESID 70 (L): HA 4.104 4.104 3.996 0.108 RESID 70 (L): C 179.038 179.038 178.817 0.221 RESID 70 (L): CA 57.555 57.555 57.659 -0.104 RESID 70 (L): CB 42.105 42.105 41.910 0.195 RESID 70 (L): H 8.078 8.078 8.315 -0.237 RESID 71 (C): N 118.150 118.150 118.438 -0.288 RESID 71 (C): HA 3.904 3.904 3.864 0.040 RESID 71 (C): C 176.670 176.670 176.556 0.114 RESID 71 (C): CA 65.758 65.758 64.968 0.790 RESID 71 (C): CB 28.359 28.359 26.891 1.468 RESID 71 (C): H 8.525 8.525 7.938 0.587 RESID 72 (E): N 118.476 118.476 119.600 -1.124 RESID 72 (E): HA 3.934 3.934 3.873 0.061 RESID 72 (E): C 179.660 179.660 178.648 1.012 RESID 72 (E): CA 60.351 60.351 59.464 0.887 RESID 72 (E): CB 29.563 29.563 29.231 0.332 RESID 72 (E): H 8.300 8.300 7.601 0.699 RESID 73 (K): N 120.889 120.889 120.400 0.489 RESID 73 (K): HA 4.205 4.205 4.040 0.165 RESID 73 (K): C 178.193 178.193 178.616 -0.423 RESID 73 (K): CA 58.232 58.232 58.787 -0.555 RESID 73 (K): CB 31.369 31.369 31.781 -0.412 RESID 73 (K): H 7.705 7.705 7.347 0.358 RESID 74 (A): N 121.229 121.229 122.413 -1.184 RESID 74 (A): HA 3.914 3.914 3.968 -0.054 RESID 74 (A): C 179.242 179.242 179.577 -0.335 RESID 74 (A): CA 55.135 55.135 55.184 -0.049 RESID 74 (A): CB 18.527 18.527 18.321 0.206 RESID 74 (A): H 8.790 8.790 8.334 0.456 RESID 75 (I): N 118.494 118.494 119.362 -0.868 RESID 75 (I): HA 3.312 3.312 3.621 -0.309 RESID 75 (I): C 176.836 176.836 178.235 -1.399 RESID 75 (I): CA 66.184 66.184 65.059 1.125 RESID 75 (I): CB 38.392 38.392 37.570 0.822 RESID 75 (I): H 8.043 8.043 8.553 -0.510 RESID 76 (E): N 119.775 119.775 120.580 -0.805 RESID 76 (E): HA 4.044 4.044 3.980 0.064 RESID 76 (E): C 179.716 179.716 179.028 0.688 RESID 76 (E): CA 59.986 59.986 59.417 0.569 RESID 76 (E): CB 29.664 29.664 29.190 0.474 RESID 76 (E): H 7.515 7.515 7.995 -0.480 RESID 77 (V): N 120.392 120.392 119.150 1.242 RESID 77 (V): HA 3.743 3.743 3.716 0.027 RESID 77 (V): C 179.291 179.291 178.329 0.962 RESID 77 (V): CA 66.413 66.413 66.523 -0.110 RESID 77 (V): CB 32.432 32.432 31.179 1.253 RESID 77 (V): H 8.211 8.211 8.463 -0.252 RESID 78 (G): N 109.996 109.996 107.034 2.962 RESID 78 (G): C 176.722 176.722 175.835 0.887 RESID 78 (G): CA 48.073 48.073 47.013 1.060 RESID 78 (G): H 9.230 9.230 8.825 0.405 RESID 79 (R): N 121.556 121.556 122.000 -0.444 RESID 79 (R): HA 4.185 4.185 4.074 0.111 RESID 79 (R): C 180.549 180.549 177.366 3.183 RESID 79 (R): CA 59.337 59.337 59.211 0.126 RESID 79 (R): CB 29.764 29.764 30.390 -0.626 RESID 79 (R): H 8.932 8.932 8.611 0.321 RESID 80 (E): N 119.918 119.918 119.208 0.710 RESID 80 (E): HA 4.155 4.155 4.127 0.028 RESID 80 (E): C 177.361 177.361 178.000 -0.639 RESID 80 (E): CA 59.103 59.103 59.058 0.045 RESID 80 (E): CB 29.867 29.867 29.552 0.316 RESID 80 (E): H 7.995 7.995 7.822 0.173 RESID 81 (N): N 114.100 114.100 117.256 -3.156 RESID 81 (N): HA 4.827 4.827 4.604 0.223 RESID 81 (N): C 173.323 173.323 175.357 -2.034 RESID 81 (N): CA 53.843 53.843 53.631 0.212 RESID 81 (N): CB 39.797 39.797 39.188 0.609 RESID 81 (N): H 7.745 7.745 8.290 -0.545 RESID 82 (R): N 116.935 116.935 115.842 1.093 RESID 82 (R): HA 4.040 4.040 4.014 0.026 RESID 82 (R): C 175.855 175.855 175.106 0.749 RESID 82 (R): CA 57.010 57.010 56.530 0.480 RESID 82 (R): CB 26.741 26.741 26.825 -0.084 RESID 82 (R): H 7.844 7.844 7.833 0.011 RESID 83 (E): N 118.693 118.693 119.630 -0.937 RESID 83 (E): HA 4.152 4.152 4.365 -0.213 RESID 83 (E): C 175.359 175.359 175.806 -0.447 RESID 83 (E): CA 56.058 56.058 54.816 1.242 RESID 83 (E): CB 30.757 30.757 31.113 -0.356 RESID 83 (E): H 8.500 8.500 8.253 0.247 RESID 84 (D): N 122.634 122.634 121.250 1.384 RESID 84 (D): HA 4.413 4.413 4.323 0.090 RESID 84 (D): C 178.282 178.282 177.530 0.752 RESID 84 (D): CA 55.170 55.170 55.129 0.041 RESID 84 (D): CB 42.922 42.922 41.021 1.901 RESID 84 (D): H 8.688 8.688 8.464 0.224 RESID 85 (Y): N 126.492 126.492 124.157 2.335 RESID 85 (Y): HA 4.319 4.319 4.325 -0.006 RESID 85 (Y): C 177.239 177.239 176.781 0.458 RESID 85 (Y): CA 60.059 60.059 58.785 1.274 RESID 85 (Y): CB 37.482 37.482 37.940 -0.458 RESID 85 (Y): H 8.028 8.028 8.104 -0.076 RESID 86 (R): N 121.266 121.266 119.802 1.464 RESID 86 (R): HA 3.659 3.659 4.107 -0.448 RESID 86 (R): C 180.383 180.383 178.683 1.700 RESID 86 (R): CA 59.255 59.255 59.353 -0.098 RESID 86 (R): CB 29.453 29.453 29.312 0.141 RESID 86 (R): H 8.143 8.143 7.533 0.610 RESID 87 (Q): N 117.112 117.112 119.868 -2.756 RESID 87 (Q): HA 4.200 4.200 4.126 0.074 RESID 87 (Q): C 179.575 179.575 178.265 1.310 RESID 87 (Q): CA 57.661 57.661 58.397 -0.736 RESID 87 (Q): CB 28.787 28.787 27.795 0.992 RESID 87 (Q): H 7.778 7.778 8.524 -0.746 RESID 88 (I): N 121.842 121.842 120.736 1.106 RESID 88 (I): HA 3.446 3.446 3.581 -0.135 RESID 88 (I): C 178.069 178.069 177.932 0.137 RESID 88 (I): CA 64.830 64.830 65.361 -0.531 RESID 88 (I): CB 36.994 36.994 37.821 -0.827 RESID 88 (I): H 7.240 7.240 7.846 -0.606 RESID 89 (A): N 120.560 120.560 122.734 -2.174 RESID 89 (A): HA 4.355 4.355 4.340 0.015 RESID 89 (A): C 182.001 182.001 179.598 2.403 RESID 89 (A): CA 56.408 56.408 55.837 0.571 RESID 89 (A): CB 20.312 20.312 18.364 1.948 RESID 89 (A): H 8.583 8.583 8.599 -0.016 RESID 90 (K): N 120.302 120.302 118.106 2.196 RESID 90 (K): HA 4.165 4.165 4.098 0.067 RESID 90 (K): C 178.884 178.884 179.069 -0.185 RESID 90 (K): CA 59.523 59.523 58.222 1.301 RESID 90 (K): CB 32.805 32.805 31.694 1.111 RESID 90 (K): H 7.604 7.604 7.945 -0.341 RESID 91 (A): N 124.336 124.336 123.019 1.317 RESID 91 (A): HA 4.183 4.183 4.082 0.101 RESID 91 (A): C 179.770 179.770 179.542 0.228 RESID 91 (A): CA 55.520 55.520 54.845 0.675 RESID 91 (A): CB 17.816 17.816 18.052 -0.236 RESID 91 (A): H 7.595 7.595 8.126 -0.531 RESID 92 (Y): N 115.829 115.829 119.490 -3.661 RESID 92 (Y): HA 4.571 4.571 4.174 0.397 RESID 92 (Y): C 178.689 178.689 178.180 0.509 RESID 92 (Y): CA 61.813 61.813 61.517 0.296 RESID 92 (Y): CB 38.578 38.578 37.881 0.697 RESID 92 (Y): H 7.915 7.915 8.445 -0.530 RESID 93 (A): N 120.944 120.944 121.007 -0.063 RESID 93 (A): HA 4.185 4.185 4.318 -0.133 RESID 93 (A): C 178.416 178.416 179.407 -0.991 RESID 93 (A): CA 55.950 55.950 55.190 0.760 RESID 93 (A): CB 18.002 18.002 18.326 -0.324 RESID 93 (A): H 8.221 8.221 8.962 -0.741 RESID 94 (R): N 119.009 119.009 118.885 0.124 RESID 94 (R): HA 4.047 4.047 4.081 -0.034 RESID 94 (R): C 179.238 179.238 178.465 0.773 RESID 94 (R): CA 59.223 59.223 58.947 0.276 RESID 94 (R): CB 27.950 27.950 30.310 -2.360 RESID 94 (R): H 7.999 7.999 7.760 0.239 RESID 95 (I): N 120.696 120.696 120.842 -0.146 RESID 95 (I): HA 3.370 3.370 3.689 -0.319 RESID 95 (I): C 180.301 180.301 178.500 1.801 RESID 95 (I): CA 66.708 66.708 64.978 1.730 RESID 95 (I): CB 37.811 37.811 37.709 0.102 RESID 95 (I): H 7.833 7.833 8.529 -0.696 RESID 96 (G): N 108.871 108.871 106.835 2.036 RESID 96 (G): C 174.651 174.651 175.789 -1.138 RESID 96 (G): CA 48.910 48.910 47.242 1.668 RESID 96 (G): H 8.647 8.647 8.912 -0.265 RESID 97 (N): N 120.231 120.231 120.492 -0.261 RESID 97 (N): HA 4.859 4.859 4.941 -0.082 RESID 97 (N): C 178.056 178.056 178.097 -0.041 RESID 97 (N): CA 55.334 55.334 55.427 -0.093 RESID 97 (N): CB 37.739 37.739 38.665 -0.926 RESID 97 (N): H 9.392 9.392 8.187 1.205 RESID 98 (S): N 119.411 119.411 117.629 1.782 RESID 98 (S): HA 3.983 3.983 4.565 -0.582 RESID 98 (S): C 174.046 174.046 176.861 -2.815 RESID 98 (S): CA 62.700 62.700 61.645 1.055 RESID 98 (S): CB 62.675 62.675 62.637 0.038 RESID 98 (S): H 8.485 8.485 8.494 -0.009 RESID 99 (Y): N 121.027 121.027 122.654 -1.627 RESID 99 (Y): HA 4.385 4.385 4.494 -0.109 RESID 99 (Y): C 178.606 178.606 178.026 0.580 RESID 99 (Y): CA 62.037 62.037 60.421 1.616 RESID 99 (Y): CB 37.277 37.277 37.755 -0.478 RESID 99 (Y): H 7.370 7.370 7.808 -0.438 RESID 100 (F): N 123.698 123.698 119.312 4.386 RESID 100 (F): HA 3.635 3.635 3.812 -0.177 RESID 100 (F): C 179.898 179.898 176.688 3.210 RESID 100 (F): CA 62.062 62.062 61.021 1.041 RESID 100 (F): CB 40.139 40.139 39.218 0.921 RESID 100 (F): H 9.013 9.013 8.462 0.551 RESID 101 (K): N 118.902 118.902 116.195 2.707 RESID 101 (K): HA 4.105 4.105 4.022 0.083 RESID 101 (K): C 177.609 177.609 177.356 0.253 RESID 101 (K): CA 57.734 57.734 57.122 0.612 RESID 101 (K): CB 31.574 31.574 31.860 -0.286 RESID 101 (K): H 8.164 8.164 7.734 0.430 RESID 102 (E): N 115.711 115.711 117.826 -2.115 RESID 102 (E): HA 4.272 4.272 4.083 0.189 RESID 102 (E): C 174.433 174.433 176.294 -1.861 RESID 102 (E): CA 56.337 56.337 56.568 -0.231 RESID 102 (E): CB 31.222 31.222 30.222 1.000 RESID 102 (E): H 6.833 6.833 7.449 -0.616 RESID 103 (E): N 112.620 112.620 114.164 -1.544 RESID 103 (E): HA 2.649 2.649 3.310 -0.661 RESID 103 (E): C 174.956 174.956 175.492 -0.536 RESID 103 (E): CA 57.082 57.082 57.250 -0.168 RESID 103 (E): CB 26.081 26.081 27.841 -1.760 RESID 103 (E): H 7.640 7.640 7.580 0.060 RESID 104 (K): N 121.427 121.427 120.265 1.162 RESID 104 (K): HA 4.468 4.468 4.384 0.084 RESID 104 (K): C 177.520 177.520 176.048 1.472 RESID 104 (K): CA 53.824 53.824 54.940 -1.116 RESID 104 (K): CB 30.922 30.922 31.020 -0.098 RESID 104 (K): H 7.772 7.772 7.991 -0.219 RESID 105 (Y): N 117.967 117.967 120.676 -2.709 RESID 105 (Y): HA 3.947 3.947 4.255 -0.308 RESID 105 (Y): C 177.255 177.255 177.801 -0.546 RESID 105 (Y): CA 62.596 62.596 61.723 0.873 RESID 105 (Y): CB 38.484 38.484 38.212 0.272 RESID 105 (Y): H 6.795 6.795 7.647 -0.852 RESID 106 (K): N 119.458 119.458 119.301 0.157 RESID 106 (K): HA 3.975 3.975 3.962 0.013 RESID 106 (K): C 179.224 179.224 178.851 0.373 RESID 106 (K): CA 60.318 60.318 59.531 0.787 RESID 106 (K): CB 31.858 31.858 31.484 0.374 RESID 106 (K): H 8.743 8.743 8.493 0.250 RESID 107 (D): N 119.634 119.634 118.664 0.970 RESID 107 (D): HA 4.195 4.195 4.310 -0.115 RESID 107 (D): C 177.520 177.520 177.976 -0.456 RESID 107 (D): CA 57.196 57.196 57.699 -0.503 RESID 107 (D): CB 39.787 39.787 39.922 -0.135 RESID 107 (D): H 7.483 7.483 7.542 -0.059 RESID 108 (A): N 120.467 120.467 123.531 -3.064 RESID 108 (A): HA 4.053 4.053 3.980 0.073 RESID 108 (A): C 177.963 177.963 179.097 -1.134 RESID 108 (A): CA 56.058 56.058 55.371 0.687 RESID 108 (A): CB 17.795 17.795 18.688 -0.893 RESID 108 (A): H 8.039 8.039 7.988 0.051 RESID 109 (I): N 116.973 116.973 117.819 -0.846 RESID 109 (I): HA 3.882 3.882 3.906 -0.024 RESID 109 (I): C 177.475 177.475 177.695 -0.220 RESID 109 (I): CA 65.947 65.947 66.025 -0.078 RESID 109 (I): CB 39.394 39.394 37.901 1.493 RESID 109 (I): H 8.305 8.305 8.264 0.041 RESID 110 (H): N 119.014 119.014 120.834 -1.820 RESID 110 (H): HA 4.232 4.232 4.026 0.206 RESID 110 (H): C 178.494 178.494 177.016 1.478 RESID 110 (H): CA 59.968 59.968 60.504 -0.536 RESID 110 (H): CB 29.898 29.898 29.682 0.216 RESID 110 (H): H 7.644 7.644 7.542 0.102 RESID 111 (F): N 116.069 116.069 117.381 -1.312 RESID 111 (F): HA 3.947 3.947 4.235 -0.288 RESID 111 (F): C 178.919 178.919 178.082 0.837 RESID 111 (F): CA 63.889 63.889 61.464 2.425 RESID 111 (F): CB 38.742 38.742 38.686 0.056 RESID 111 (F): H 7.731 7.731 8.090 -0.359 RESID 112 (Y): N 122.350 122.350 120.064 2.286 RESID 112 (Y): HA 4.592 4.592 4.144 0.448 RESID 112 (Y): C 178.759 178.759 177.980 0.779 RESID 112 (Y): CA 58.696 58.696 59.937 -1.241 RESID 112 (Y): CB 36.262 36.262 37.704 -1.442 RESID 112 (Y): H 9.586 9.586 8.619 0.967 RESID 113 (N): N 118.773 118.773 116.877 1.896 RESID 113 (N): HA 4.536 4.536 4.372 0.164 RESID 113 (N): C 179.016 179.016 177.824 1.192 RESID 113 (N): CA 56.710 56.710 56.212 0.498 RESID 113 (N): CB 37.532 37.532 38.316 -0.784 RESID 113 (N): H 8.939 8.939 8.504 0.435 RESID 114 (K): N 121.153 121.153 119.030 2.123 RESID 114 (K): HA 3.761 3.761 3.740 0.021 RESID 114 (K): C 178.601 178.601 178.193 0.408 RESID 114 (K): CA 59.409 59.409 59.045 0.364 RESID 114 (K): CB 30.541 30.541 31.319 -0.777 RESID 114 (K): H 7.343 7.343 7.570 -0.227 RESID 115 (S): N 112.124 112.124 116.401 -4.277 RESID 115 (S): HA 4.208 4.208 4.386 -0.178 RESID 115 (S): C 176.635 176.635 176.246 0.389 RESID 115 (S): CA 62.616 62.616 61.414 1.202 RESID 115 (S): CB 63.713 63.713 62.957 0.756 RESID 115 (S): H 8.017 8.017 7.844 0.173 RESID 116 (L): N 117.778 117.778 121.864 -4.086 RESID 116 (L): HA 4.151 4.151 4.037 0.114 RESID 116 (L): C 178.034 178.034 178.824 -0.790 RESID 116 (L): CA 57.010 57.010 57.143 -0.133 RESID 116 (L): CB 42.114 42.114 40.671 1.443 RESID 116 (L): H 8.741 8.741 8.509 0.232 RESID 117 (A): N 119.035 119.035 120.629 -1.594 RESID 117 (A): HA 4.049 4.049 4.033 0.016 RESID 117 (A): C 179.291 179.291 179.615 -0.324 RESID 117 (A): CA 54.031 54.031 54.547 -0.516 RESID 117 (A): CB 18.189 18.189 18.466 -0.277 RESID 117 (A): H 7.657 7.657 7.716 -0.059 RESID 118 (E): N 116.735 116.735 117.374 -0.639 RESID 118 (E): HA 4.352 4.352 4.255 0.097 RESID 118 (E): C 176.847 176.847 177.218 -0.371 RESID 118 (E): CA 57.641 57.641 57.724 -0.083 RESID 118 (E): CB 30.395 30.395 31.089 -0.694 RESID 118 (E): H 7.318 7.318 7.882 -0.564 RESID 119 (H): N 117.007 117.007 119.074 -2.067 RESID 119 (H): HA 4.792 4.792 4.864 -0.072 RESID 119 (H): C 172.886 172.886 173.572 -0.686 RESID 119 (H): CA 55.779 55.779 54.798 0.981 RESID 119 (H): CB 33.689 33.689 31.661 2.028 RESID 119 (H): H 8.399 8.399 8.633 -0.234 RESID 120 (R): N 130.659 130.659 127.613 3.046 RESID 120 (R): HA 4.152 4.152 4.220 -0.068 RESID 120 (R): C 175.063 175.063 174.683 0.380 RESID 120 (R): CA 57.827 57.827 57.163 0.664 RESID 120 (R): CB 29.737 29.737 30.543 -0.806 RESID 120 (R): H 8.806 8.806 8.862 -0.056 RESID 121 (T): N 113.999 113.999 118.911 -4.912 RESID 121 (T): HA 4.787 4.787 4.668 0.119 RESID 121 (T): C 173.217 173.217 173.330 -0.113 RESID 121 (T): CA 57.638 57.638 58.548 -0.910 RESID 121 (T): CB 70.679 70.679 70.614 0.065 RESID 121 (T): H 6.599 6.599 7.693 -1.094 RESID 122 (P): HA 4.256 4.256 4.051 0.205 RESID 122 (P): CA 64.809 64.809 65.736 -0.927 RESID 122 (P): CB 31.760 31.760 31.931 -0.171 RESID 123 (D): N 115.898 115.898 116.804 -0.906 RESID 123 (D): HA 4.292 4.292 4.392 -0.100 RESID 123 (D): C 178.477 178.477 178.450 0.027 RESID 123 (D): CA 56.844 56.844 57.087 -0.243 RESID 123 (D): CB 40.159 40.159 40.605 -0.446 RESID 123 (D): H 8.642 8.642 8.724 -0.082 RESID 124 (V): N 119.650 119.650 119.385 0.265 RESID 124 (V): HA 3.332 3.332 3.384 -0.052 RESID 124 (V): C 177.166 177.166 177.370 -0.204 RESID 124 (V): CA 66.133 66.133 65.684 0.449 RESID 124 (V): CB 31.129 31.129 31.573 -0.444 RESID 124 (V): H 7.045 7.045 7.328 -0.283 RESID 125 (L): N 121.626 121.626 121.382 0.244 RESID 125 (L): HA 3.927 3.927 3.814 0.113 RESID 125 (L): C 178.548 178.548 178.114 0.434 RESID 125 (L): CA 58.671 58.671 58.515 0.156 RESID 125 (L): CB 41.866 41.866 41.704 0.162 RESID 125 (L): H 7.547 7.547 8.215 -0.668 RESID 126 (K): N 117.377 117.377 119.371 -1.994 RESID 126 (K): HA 4.014 4.014 3.833 0.181 RESID 126 (K): C 179.345 179.345 178.798 0.547 RESID 126 (K): CA 59.462 59.462 59.558 -0.096 RESID 126 (K): CB 32.367 32.367 32.182 0.185 RESID 126 (K): H 7.795 7.795 8.373 -0.578 RESID 127 (K): N 119.985 119.985 118.979 1.006 RESID 127 (K): HA 3.903 3.903 3.776 0.127 RESID 127 (K): C 177.910 177.910 178.574 -0.664 RESID 127 (K): CA 58.127 58.127 58.496 -0.369 RESID 127 (K): CB 31.595 31.595 31.149 0.446 RESID 127 (K): H 7.342 7.342 8.086 -0.744 RESID 128 (C): N 119.772 119.772 119.522 0.250 RESID 128 (C): HA 4.071 4.071 4.208 -0.137 RESID 128 (C): C 176.718 176.718 176.742 -0.024 RESID 128 (C): CA 63.133 63.133 62.854 0.279 RESID 128 (C): CB 26.288 26.288 26.524 -0.236 RESID 128 (C): H 8.271 8.271 8.185 0.086 RESID 129 (Q): N 117.454 117.454 118.597 -1.143 RESID 129 (Q): HA 4.163 4.163 3.959 0.204 RESID 129 (Q): C 179.492 179.492 178.326 1.166 RESID 129 (Q): CA 59.037 59.037 59.031 0.006 RESID 129 (Q): CB 28.057 28.057 28.519 -0.462 RESID 129 (Q): H 8.277 8.277 8.178 0.099 RESID 130 (Q): N 120.672 120.672 120.295 0.377 RESID 130 (Q): HA 4.124 4.124 4.089 0.035 RESID 130 (Q): C 178.388 178.388 178.125 0.263 RESID 130 (Q): CA 59.130 59.130 58.587 0.543 RESID 130 (Q): CB 28.336 28.336 28.285 0.051 RESID 130 (Q): H 8.209 8.209 8.119 0.090 RESID 131 (A): N 121.550 121.550 122.056 -0.506 RESID 131 (A): HA 4.022 4.022 4.066 -0.044 RESID 131 (A): C 178.280 178.280 179.569 -1.289 RESID 131 (A): CA 55.499 55.499 55.858 -0.360 RESID 131 (A): CB 18.589 18.589 19.017 -0.428 RESID 131 (A): H 8.488 8.488 8.801 -0.313 RESID 132 (E): N 116.853 116.853 117.897 -1.044 RESID 132 (E): HA 3.882 3.882 4.002 -0.120 RESID 132 (E): C 178.937 178.937 178.908 0.029 RESID 132 (E): CA 59.803 59.803 59.399 0.404 RESID 132 (E): CB 30.321 30.321 29.312 1.009 RESID 132 (E): H 8.516 8.516 7.993 0.523 RESID 133 (K): N 120.138 120.138 119.917 0.221 RESID 133 (K): HA 3.994 3.994 4.038 -0.044 RESID 133 (K): C 178.618 178.618 179.049 -0.431 RESID 133 (K): CA 59.503 59.503 58.939 0.564 RESID 133 (K): CB 32.412 32.412 32.160 0.252 RESID 133 (K): H 7.867 7.867 7.660 0.207 RESID 134 (I): N 119.746 119.746 121.271 -1.525 RESID 134 (I): HA 3.612 3.612 3.797 -0.185 RESID 134 (I): C 178.884 178.884 178.393 0.491 RESID 134 (I): CA 64.902 64.902 64.722 0.180 RESID 134 (I): CB 38.204 38.204 37.626 0.578 RESID 134 (I): H 7.747 7.747 8.448 -0.701 RESID 135 (L): N 119.242 119.242 120.554 -1.312 RESID 135 (L): HA 4.007 4.007 4.360 -0.353 RESID 135 (L): C 179.471 179.471 178.644 0.827 RESID 135 (L): CA 57.661 57.661 57.195 0.466 RESID 135 (L): CB 42.304 42.304 41.894 0.410 RESID 135 (L): H 7.735 7.735 7.930 -0.195 RESID 136 (K): N 117.964 117.964 119.153 -1.189 RESID 136 (K): HA 4.161 4.161 4.030 0.131 RESID 136 (K): C 178.246 178.246 178.598 -0.352 RESID 136 (K): CA 58.119 58.119 59.067 -0.948 RESID 136 (K): CB 32.440 32.440 32.175 0.265 RESID 136 (K): H 7.810 7.810 8.337 -0.527 RESID 137 (E): N 117.818 117.818 117.792 0.026 RESID 137 (E): HA 4.245 4.245 4.152 0.093 RESID 137 (E): C 177.095 177.095 177.544 -0.449 RESID 137 (E): CA 57.482 57.482 58.358 -0.877 RESID 137 (E): CB 29.640 29.640 29.575 0.065 RESID 137 (E): H 7.793 7.793 7.824 -0.031 RESID 138 (Q): N 118.229 118.229 117.523 0.706 RESID 138 (Q): HA 4.403 4.403 4.209 0.194 RESID 138 (Q): C 175.413 175.413 176.580 -1.167 RESID 138 (Q): CA 55.986 55.986 57.329 -1.343 RESID 138 (Q): CB 29.498 29.498 29.885 -0.387 RESID 138 (Q): H 7.737 7.737 7.670 0.067 N HA C CA CB H RESID 11 (K): -0.789 -0.027 0.094 0.780 0.714 -0.980 RESID 12 (K): 0.580 0.042 0.661 -0.387 0.154 0.235 RESID 13 (Q): 0.463 0.093 0.756 -0.147 -0.393 0.762 RESID 14 (A): 0.700 -0.083 -0.384 0.647 0.658 -0.194 RESID 15 (L): -3.115 -0.088 1.130 0.365 0.246 0.048 RESID 16 (K): -0.154 -0.065 0.632 0.283 -0.170 -0.138 RESID 17 (E): -0.352 0.011 0.145 0.346 -0.459 -0.564 RESID 18 (K): -0.194 -0.254 -0.829 0.183 -1.451 0.482 RESID 19 (E): -0.310 0.026 0.410 0.010 -0.339 -0.019 RESID 20 (L): 0.233 -0.005 2.073 0.288 -0.395 -0.613 RESID 21 (G): 2.299 ----- -0.950 1.491 ----- 0.154 RESID 22 (N): 1.282 -0.023 0.905 -0.110 -1.564 0.733 RESID 23 (D): 0.832 0.048 0.200 0.341 0.178 -0.231 RESID 24 (A): -0.141 0.189 0.235 0.383 -1.049 0.008 RESID 25 (Y): 1.306 -0.399 1.345 -0.378 0.503 0.586 RESID 26 (K): 1.337 -0.094 0.617 0.503 0.057 0.119 RESID 27 (K): 0.826 -0.059 0.206 0.739 0.167 -0.041 RESID 28 (K): -1.951 -0.428 -0.416 0.233 -1.381 0.081 RESID 29 (D): -0.878 0.235 0.838 -0.906 -0.978 -0.086 RESID 30 (F): -1.219 0.100 -0.293 -1.346 -0.727 -0.103 RESID 31 (D): 0.294 0.027 0.541 -0.584 -0.705 0.003 RESID 32 (T): 2.036 -0.143 -0.634 -0.426 -1.442 -0.287 RESID 33 (A): -2.856 -0.295 -1.427 1.040 -0.300 -0.660 RESID 34 (L): -3.767 -0.317 -1.022 0.723 0.827 -0.497 RESID 35 (K): -2.005 0.113 1.380 0.451 -0.191 -0.862 RESID 36 (H): -1.411 -0.096 -0.114 0.337 -1.703 -0.320 RESID 37 (Y): -1.694 0.336 0.082 -1.929 0.119 0.012 RESID 38 (D): 0.556 0.075 0.188 0.098 0.040 0.458 RESID 39 (K): 0.008 0.110 -0.065 -0.612 -0.900 -0.598 RESID 40 (A): 0.397 -0.130 -1.355 0.562 -1.474 -0.212 RESID 41 (K): -3.422 -0.244 -0.295 -0.277 -0.430 -0.082 RESID 42 (E): -1.417 -0.175 0.758 -0.245 0.186 -0.133 RESID 43 (L): 0.246 -0.024 1.622 -1.045 0.700 -0.094 RESID 44 (D): -0.340 0.032 -0.944 -0.658 -1.355 -0.283 RESID 45 (P): ----- 0.372 0.680 0.133 0.525 ----- RESID 46 (T): -1.682 0.106 -1.981 -1.367 0.118 0.136 RESID 47 (N): -3.827 0.079 0.036 -0.557 1.330 -1.098 RESID 48 (M): 0.810 -0.204 0.200 -0.643 1.504 1.688 RESID 49 (T): -2.095 -0.010 -0.469 -1.665 0.197 0.098 RESID 50 (Y): 1.651 -0.035 -0.454 -0.072 -1.269 -1.345 RESID 51 (I): -2.917 0.227 1.601 -0.049 0.297 -0.455 RESID 52 (T): -0.643 -0.189 1.566 0.387 -1.068 -0.178 RESID 53 (N): 2.130 0.114 0.429 0.836 -0.575 0.201 RESID 54 (Q): -2.664 0.033 0.011 1.034 0.941 -0.162 RESID 55 (A): -0.448 0.020 0.034 1.022 1.250 0.416 RESID 56 (A): -0.163 -0.101 0.264 0.685 -0.280 0.426 RESID 57 (V): -0.855 -0.401 -0.249 0.897 -1.150 -0.162 RESID 58 (Y): -3.299 -0.116 -0.420 2.493 -0.749 -0.109 RESID 59 (F): 0.482 0.127 1.460 0.621 -0.645 0.289 RESID 60 (E): 3.251 0.153 0.767 0.846 0.115 0.218 RESID 61 (K): -1.044 0.139 -0.873 -0.002 -0.275 -0.182 RESID 62 (G): 2.193 ----- -1.336 0.107 ----- 0.062 RESID 63 (D): -2.766 -0.093 -0.155 -2.116 0.188 -0.081 RESID 64 (Y): 0.976 -0.049 0.353 -0.882 -1.071 -0.423 RESID 65 (N): 2.651 0.006 0.201 0.320 0.167 0.157 RESID 66 (K): 0.816 -0.192 -0.051 0.175 -0.184 0.065 RESID 67 (C): -3.323 -0.189 -0.263 -0.454 -0.982 -0.247 RESID 68 (R): -0.420 0.265 -0.618 0.777 1.360 0.185 RESID 69 (E): -1.025 -0.026 1.474 0.293 0.618 0.589 RESID 70 (L): -0.086 0.108 0.221 -0.104 0.195 -0.237 RESID 71 (C): -0.288 0.040 0.114 0.790 1.468 0.587 RESID 72 (E): -1.124 0.061 1.012 0.887 0.332 0.699 RESID 73 (K): 0.489 0.165 -0.423 -0.555 -0.412 0.358 RESID 74 (A): -1.184 -0.054 -0.335 -0.049 0.206 0.456 RESID 75 (I): -0.868 -0.309 -1.399 1.125 0.822 -0.510 RESID 76 (E): -0.805 0.064 0.688 0.569 0.474 -0.480 RESID 77 (V): 1.242 0.027 0.962 -0.110 1.253 -0.252 RESID 78 (G): 2.962 ----- 0.887 1.060 ----- 0.405 RESID 79 (R): -0.444 0.111 3.183 0.126 -0.626 0.321 RESID 80 (E): 0.710 0.028 -0.639 0.045 0.316 0.173 RESID 81 (N): -3.156 0.223 -2.034 0.212 0.609 -0.545 RESID 82 (R): 1.093 0.026 0.749 0.480 -0.084 0.011 RESID 83 (E): -0.937 -0.213 -0.447 1.242 -0.356 0.247 RESID 84 (D): 1.384 0.090 0.752 0.041 1.901 0.224 RESID 85 (Y): 2.335 -0.006 0.458 1.274 -0.458 -0.076 RESID 86 (R): 1.464 -0.448 1.700 -0.098 0.141 0.610 RESID 87 (Q): -2.756 0.074 1.310 -0.736 0.992 -0.746 RESID 88 (I): 1.106 -0.135 0.137 -0.531 -0.827 -0.606 RESID 89 (A): -2.174 0.015 2.403 0.571 1.948 -0.016 RESID 90 (K): 2.196 0.067 -0.185 1.301 1.111 -0.341 RESID 91 (A): 1.317 0.101 0.228 0.675 -0.236 -0.531 RESID 92 (Y): -3.661 0.397 0.509 0.296 0.697 -0.530 RESID 93 (A): -0.063 -0.133 -0.991 0.760 -0.324 -0.741 RESID 94 (R): 0.124 -0.034 0.773 0.276 -2.360 0.239 RESID 95 (I): -0.146 -0.319 1.801 1.730 0.102 -0.696 RESID 96 (G): 2.036 ----- -1.138 1.668 ----- -0.265 RESID 97 (N): -0.261 -0.082 -0.041 -0.093 -0.926 1.205 RESID 98 (S): 1.782 -0.582 -2.815 1.055 0.038 -0.009 RESID 99 (Y): -1.627 -0.109 0.580 1.616 -0.478 -0.438 RESID 100 (F): 4.386 -0.177 3.210 1.041 0.921 0.551 RESID 101 (K): 2.707 0.083 0.253 0.612 -0.286 0.430 RESID 102 (E): -2.115 0.189 -1.861 -0.231 1.000 -0.616 RESID 103 (E): -1.544 -0.661 -0.536 -0.168 -1.760 0.060 RESID 104 (K): 1.162 0.084 1.472 -1.116 -0.098 -0.219 RESID 105 (Y): -2.709 -0.308 -0.546 0.873 0.272 -0.852 RESID 106 (K): 0.157 0.013 0.373 0.787 0.374 0.250 RESID 107 (D): 0.970 -0.115 -0.456 -0.503 -0.135 -0.059 RESID 108 (A): -3.064 0.073 -1.134 0.687 -0.893 0.051 RESID 109 (I): -0.846 -0.024 -0.220 -0.078 1.493 0.041 RESID 110 (H): -1.820 0.206 1.478 -0.536 0.216 0.102 RESID 111 (F): -1.312 -0.288 0.837 2.425 0.056 -0.359 RESID 112 (Y): 2.286 0.448 0.779 -1.241 -1.442 0.967 RESID 113 (N): 1.896 0.164 1.192 0.498 -0.784 0.435 RESID 114 (K): 2.123 0.021 0.408 0.364 -0.777 -0.227 RESID 115 (S): -4.277 -0.178 0.389 1.202 0.756 0.173 RESID 116 (L): -4.086 0.114 -0.790 -0.133 1.443 0.232 RESID 117 (A): -1.594 0.016 -0.324 -0.516 -0.277 -0.059 RESID 118 (E): -0.639 0.097 -0.371 -0.083 -0.694 -0.564 RESID 119 (H): -2.067 -0.072 -0.686 0.981 2.028 -0.234 RESID 120 (R): 3.046 -0.068 0.380 0.664 -0.806 -0.056 RESID 121 (T): -4.912 0.119 -0.113 -0.910 0.065 -1.094 RESID 122 (P): ----- 0.205 ----- -0.927 -0.171 ----- RESID 123 (D): -0.906 -0.100 0.027 -0.243 -0.446 -0.082 RESID 124 (V): 0.265 -0.052 -0.204 0.449 -0.444 -0.283 RESID 125 (L): 0.244 0.113 0.434 0.156 0.162 -0.668 RESID 126 (K): -1.994 0.181 0.547 -0.096 0.185 -0.578 RESID 127 (K): 1.006 0.127 -0.664 -0.369 0.446 -0.744 RESID 128 (C): 0.250 -0.137 -0.024 0.279 -0.236 0.086 RESID 129 (Q): -1.143 0.204 1.166 0.006 -0.462 0.099 RESID 130 (Q): 0.377 0.035 0.263 0.543 0.051 0.090 RESID 131 (A): -0.506 -0.044 -1.289 -0.360 -0.428 -0.313 RESID 132 (E): -1.044 -0.120 0.029 0.404 1.009 0.523 RESID 133 (K): 0.221 -0.044 -0.431 0.564 0.252 0.207 RESID 134 (I): -1.525 -0.185 0.491 0.180 0.578 -0.701 RESID 135 (L): -1.312 -0.353 0.827 0.466 0.410 -0.195 RESID 136 (K): -1.189 0.131 -0.352 -0.948 0.265 -0.527 RESID 137 (E): 0.026 0.093 -0.449 -0.877 0.065 -0.031 RESID 138 (Q): 0.706 0.194 -1.167 -1.343 -0.387 0.067 DATA CS_STAT_INFO N RMS: 1.840 ppm Count: 127 Average Difference: 0.356 +/- 1.813 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 133 Average Difference: 0.012 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 128 Average Difference: -0.151 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 129 Average Difference: -0.176 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 125 Average Difference: 0.055 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 127 Average Difference: 0.069 +/- 0.466 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 122.813 -5.110 RESID 10 (N): HA 4.524 4.524 4.631 -0.107 RESID 10 (N): C 177.151 177.151 177.059 0.092 RESID 10 (N): CA 56.552 56.552 54.842 1.710 RESID 10 (N): CB 36.901 36.901 38.488 -1.587 RESID 10 (N): H 8.639 8.639 8.906 -0.267 RESID 11 (K): N 119.205 119.205 120.016 -0.811 RESID 11 (K): HA 4.059 4.059 3.927 0.132 RESID 11 (K): C 178.916 178.916 178.378 0.538 RESID 11 (K): CA 60.061 60.061 60.224 -0.163 RESID 11 (K): CB 32.691 32.691 32.150 0.541 RESID 11 (K): H 7.559 7.559 8.602 -1.043 RESID 12 (K): N 119.881 119.881 117.958 1.923 RESID 12 (K): HA 4.055 4.055 4.152 -0.097 RESID 12 (K): C 179.607 179.607 178.981 0.626 RESID 12 (K): CA 59.430 59.430 59.131 0.299 RESID 12 (K): CB 32.412 32.412 32.365 0.047 RESID 12 (K): H 7.907 7.907 7.847 0.060 RESID 13 (Q): N 119.409 119.409 119.659 -0.250 RESID 13 (Q): HA 4.104 4.104 3.978 0.126 RESID 13 (Q): C 178.532 178.532 177.749 0.783 RESID 13 (Q): CA 58.458 58.458 58.792 -0.334 RESID 13 (Q): CB 28.259 28.259 28.626 -0.367 RESID 13 (Q): H 8.338 8.338 7.519 0.820 RESID 14 (A): N 123.211 123.211 122.774 0.437 RESID 14 (A): HA 3.772 3.772 3.812 -0.040 RESID 14 (A): C 178.458 178.458 179.095 -0.637 RESID 14 (A): CA 55.800 55.800 55.045 0.755 RESID 14 (A): CB 18.915 18.915 18.075 0.840 RESID 14 (A): H 8.327 8.327 8.515 -0.188 RESID 15 (L): N 117.307 117.307 119.004 -1.697 RESID 15 (L): HA 4.165 4.165 4.075 0.090 RESID 15 (L): C 179.730 179.730 178.927 0.803 RESID 15 (L): CA 57.941 57.941 57.800 0.141 RESID 15 (L): CB 42.085 42.085 41.666 0.419 RESID 15 (L): H 7.655 7.655 7.603 0.052 RESID 16 (K): N 119.952 119.952 119.932 0.020 RESID 16 (K): HA 4.111 4.111 3.945 0.166 RESID 16 (K): C 179.415 179.415 178.765 0.650 RESID 16 (K): CA 58.944 58.944 59.567 -0.623 RESID 16 (K): CB 31.595 31.595 32.228 -0.634 RESID 16 (K): H 7.367 7.367 7.444 -0.077 RESID 17 (E): N 119.005 119.005 119.322 -0.317 RESID 17 (E): HA 3.975 3.975 4.008 -0.033 RESID 17 (E): C 179.079 179.079 178.826 0.253 RESID 17 (E): CA 59.337 59.337 58.650 0.688 RESID 17 (E): CB 28.601 28.601 29.023 -0.422 RESID 17 (E): H 7.980 7.980 8.117 -0.137 RESID 18 (K): N 120.489 120.489 120.959 -0.470 RESID 18 (K): HA 3.783 3.783 4.011 -0.228 RESID 18 (K): C 178.069 178.069 178.696 -0.627 RESID 18 (K): CA 60.251 60.251 60.110 0.141 RESID 18 (K): CB 31.055 31.055 32.609 -1.554 RESID 18 (K): H 8.613 8.613 8.372 0.241 RESID 19 (E): N 119.479 119.479 120.156 -0.677 RESID 19 (E): HA 4.087 4.087 3.973 0.114 RESID 19 (E): C 179.398 179.398 178.905 0.493 RESID 19 (E): CA 59.448 59.448 59.562 -0.114 RESID 19 (E): CB 29.267 29.267 29.578 -0.311 RESID 19 (E): H 7.922 7.922 7.947 -0.025 RESID 20 (L): N 120.554 120.554 120.022 0.532 RESID 20 (L): HA 3.904 3.904 3.811 0.093 RESID 20 (L): C 181.275 181.275 179.046 2.229 RESID 20 (L): CA 57.742 57.742 57.637 0.105 RESID 20 (L): CB 40.112 40.112 40.383 -0.271 RESID 20 (L): H 7.863 7.863 8.547 -0.684 RESID 21 (G): N 109.231 109.231 106.982 2.249 RESID 21 (G): C 174.385 174.385 175.639 -1.254 RESID 21 (G): CA 48.076 48.076 46.976 1.100 RESID 21 (G): H 8.665 8.665 8.450 0.215 RESID 22 (N): N 122.002 122.002 120.402 1.600 RESID 22 (N): HA 4.626 4.626 4.461 0.165 RESID 22 (N): C 177.991 177.991 177.299 0.692 RESID 22 (N): CA 55.520 55.520 55.460 0.060 RESID 22 (N): CB 37.460 37.460 38.396 -0.936 RESID 22 (N): H 9.024 9.024 7.974 1.050 RESID 23 (D): N 121.793 121.793 120.175 1.618 RESID 23 (D): HA 4.415 4.415 4.384 0.031 RESID 23 (D): C 178.140 178.140 178.050 0.090 RESID 23 (D): CA 57.755 57.755 57.392 0.363 RESID 23 (D): CB 40.997 40.997 41.004 -0.007 RESID 23 (D): H 8.195 8.195 8.184 0.011 RESID 24 (A): N 121.170 121.170 121.874 -0.704 RESID 24 (A): HA 4.195 4.195 3.952 0.243 RESID 24 (A): C 179.327 179.327 178.867 0.460 RESID 24 (A): CA 55.091 55.091 54.779 0.312 RESID 24 (A): CB 17.389 17.389 18.235 -0.846 RESID 24 (A): H 7.467 7.467 7.734 -0.267 RESID 25 (Y): N 121.325 121.325 119.433 1.892 RESID 25 (Y): HA 3.831 3.831 3.857 -0.026 RESID 25 (Y): C 179.867 179.867 178.171 1.696 RESID 25 (Y): CA 61.572 61.572 61.908 -0.336 RESID 25 (Y): CB 39.214 39.214 38.632 0.582 RESID 25 (Y): H 9.096 9.096 8.547 0.549 RESID 26 (K): N 120.929 120.929 115.823 5.106 RESID 26 (K): HA 3.994 3.994 4.116 -0.122 RESID 26 (K): C 177.839 177.839 177.152 0.687 RESID 26 (K): CA 59.247 59.247 58.475 0.772 RESID 26 (K): CB 32.440 32.440 32.392 0.048 RESID 26 (K): H 8.366 8.366 7.774 0.592 RESID 27 (K): N 117.106 117.106 116.739 0.367 RESID 27 (K): HA 4.232 4.232 4.258 -0.026 RESID 27 (K): C 175.324 175.324 176.074 -0.750 RESID 27 (K): CA 56.265 56.265 55.016 1.249 RESID 27 (K): CB 32.526 32.526 32.016 0.510 RESID 27 (K): H 7.177 7.177 7.260 -0.083 RESID 28 (K): N 113.543 113.543 115.177 -1.634 RESID 28 (K): HA 2.681 2.681 2.704 -0.023 RESID 28 (K): C 174.474 174.474 175.350 -0.876 RESID 28 (K): CA 56.903 56.903 57.077 -0.174 RESID 28 (K): CB 28.111 28.111 29.854 -1.743 RESID 28 (K): H 7.723 7.723 7.154 0.569 RESID 29 (D): N 119.251 119.251 120.678 -1.427 RESID 29 (D): HA 4.797 4.797 4.665 0.132 RESID 29 (D): C 177.042 177.042 176.248 0.794 RESID 29 (D): CA 51.142 51.142 53.503 -2.361 RESID 29 (D): CB 38.331 38.331 39.678 -1.347 RESID 29 (D): H 7.992 7.992 7.930 0.062 RESID 30 (F): N 120.112 120.112 120.388 -0.276 RESID 30 (F): HA 4.255 4.255 4.158 0.097 RESID 30 (F): C 177.308 177.308 177.371 -0.063 RESID 30 (F): CA 60.132 60.132 62.259 -2.127 RESID 30 (F): CB 37.682 37.682 38.817 -1.135 RESID 30 (F): H 7.265 7.265 7.636 -0.371 RESID 31 (D): N 119.332 119.332 118.782 0.550 RESID 31 (D): HA 4.466 4.466 4.379 0.087 RESID 31 (D): C 179.221 179.221 178.541 0.680 RESID 31 (D): CA 57.756 57.756 58.279 -0.522 RESID 31 (D): CB 39.998 39.998 40.486 -0.488 RESID 31 (D): H 8.665 8.665 8.683 -0.018 RESID 32 (T): N 118.678 118.678 116.200 2.478 RESID 32 (T): HA 3.793 3.793 4.023 -0.230 RESID 32 (T): C 175.714 175.714 176.264 -0.550 RESID 32 (T): CA 65.831 65.831 66.083 -0.252 RESID 32 (T): CB 67.220 67.220 68.590 -1.370 RESID 32 (T): H 7.344 7.344 8.054 -0.710 RESID 33 (A): N 123.065 123.065 126.105 -3.040 RESID 33 (A): HA 3.894 3.894 4.171 -0.277 RESID 33 (A): C 178.029 178.029 179.528 -1.499 RESID 33 (A): CA 56.260 56.260 55.244 1.016 RESID 33 (A): CB 18.047 18.047 18.311 -0.264 RESID 33 (A): H 8.030 8.030 8.516 -0.486 RESID 34 (L): N 114.841 114.841 118.886 -4.045 RESID 34 (L): HA 3.999 3.999 4.170 -0.171 RESID 34 (L): C 178.161 178.161 179.121 -0.960 RESID 34 (L): CA 58.525 58.525 58.042 0.483 RESID 34 (L): CB 42.114 42.114 41.380 0.734 RESID 34 (L): H 8.137 8.137 8.727 -0.590 RESID 35 (K): N 118.138 118.138 119.846 -1.708 RESID 35 (K): HA 4.054 4.054 3.915 0.139 RESID 35 (K): C 180.071 180.071 178.789 1.282 RESID 35 (K): CA 59.562 59.562 59.247 0.315 RESID 35 (K): CB 31.857 31.857 32.005 -0.148 RESID 35 (K): H 7.282 7.282 8.146 -0.864 RESID 36 (H): N 118.114 118.114 119.209 -1.095 RESID 36 (H): HA 4.476 4.476 4.460 0.016 RESID 36 (H): C 177.998 177.998 178.048 -0.050 RESID 36 (H): CA 59.763 59.763 59.495 0.268 RESID 36 (H): CB 28.203 28.203 29.983 -1.780 RESID 36 (H): H 7.441 7.441 7.746 -0.305 RESID 37 (Y): N 118.564 118.564 120.337 -1.773 RESID 37 (Y): HA 4.526 4.526 4.211 0.315 RESID 37 (Y): C 178.102 178.102 178.053 0.049 RESID 37 (Y): CA 58.850 58.850 61.205 -2.355 RESID 37 (Y): CB 37.550 37.550 37.761 -0.211 RESID 37 (Y): H 8.687 8.687 8.698 -0.011 RESID 38 (D): N 119.837 119.837 118.619 1.218 RESID 38 (D): HA 4.466 4.466 4.491 -0.025 RESID 38 (D): C 178.674 178.674 178.360 0.314 RESID 38 (D): CA 57.648 57.648 57.316 0.333 RESID 38 (D): CB 40.916 40.916 40.922 -0.006 RESID 38 (D): H 8.889 8.889 8.415 0.474 RESID 39 (K): N 120.361 120.361 120.078 0.283 RESID 39 (K): HA 4.135 4.135 3.981 0.154 RESID 39 (K): C 178.441 178.441 178.622 -0.181 RESID 39 (K): CA 58.144 58.144 58.838 -0.694 RESID 39 (K): CB 31.169 31.169 32.090 -0.921 RESID 39 (K): H 7.491 7.491 7.894 -0.403 RESID 40 (A): N 121.644 121.644 120.153 1.491 RESID 40 (A): HA 3.651 3.651 3.784 -0.133 RESID 40 (A): C 177.643 177.643 178.920 -1.277 RESID 40 (A): CA 55.836 55.836 55.062 0.774 RESID 40 (A): CB 16.420 16.420 17.872 -1.452 RESID 40 (A): H 8.268 8.268 8.412 -0.144 RESID 41 (K): N 116.080 116.080 118.111 -2.031 RESID 41 (K): HA 4.185 4.185 4.492 -0.307 RESID 41 (K): C 177.820 177.820 178.155 -0.335 RESID 41 (K): CA 58.598 58.598 59.230 -0.632 RESID 41 (K): CB 32.158 32.158 32.519 -0.361 RESID 41 (K): H 7.843 7.843 7.653 0.190 RESID 42 (E): N 117.455 117.455 118.625 -1.170 RESID 42 (E): HA 3.964 3.964 4.207 -0.243 RESID 42 (E): C 179.200 179.200 178.319 0.881 RESID 42 (E): CA 58.659 58.659 58.376 0.283 RESID 42 (E): CB 30.102 30.102 29.091 1.011 RESID 42 (E): H 7.648 7.648 7.480 0.168 RESID 43 (L): N 118.635 118.635 118.883 -0.248 RESID 43 (L): HA 4.155 4.155 4.170 -0.015 RESID 43 (L): C 177.325 177.325 176.561 0.764 RESID 43 (L): CA 56.839 56.839 57.261 -0.422 RESID 43 (L): CB 43.710 43.710 42.775 0.935 RESID 43 (L): H 7.896 7.896 7.646 0.250 RESID 44 (D): N 115.803 115.803 116.815 -1.012 RESID 44 (D): HA 5.126 5.126 5.068 0.058 RESID 44 (D): C 173.760 173.760 174.913 -1.153 RESID 44 (D): CA 51.218 51.218 50.762 0.456 RESID 44 (D): CB 41.574 41.574 42.558 -0.984 RESID 44 (D): H 8.135 8.135 7.962 0.173 RESID 45 (P): HA 4.942 4.942 4.766 0.176 RESID 45 (P): C 177.821 177.821 177.876 -0.055 RESID 45 (P): CA 64.370 64.370 64.157 0.213 RESID 45 (P): CB 32.727 32.727 32.534 0.193 RESID 46 (T): N 107.971 107.971 112.262 -4.291 RESID 46 (T): HA 4.294 4.294 4.338 -0.044 RESID 46 (T): C 172.614 172.614 173.512 -0.898 RESID 46 (T): CA 61.468 61.468 61.048 0.420 RESID 46 (T): CB 69.093 69.093 68.067 1.026 RESID 46 (T): H 7.774 7.774 7.942 -0.168 RESID 47 (N): N 119.032 119.032 118.545 0.487 RESID 47 (N): HA 4.697 4.697 4.692 0.005 RESID 47 (N): C 176.334 176.334 175.087 1.247 RESID 47 (N): CA 51.636 51.636 52.258 -0.621 RESID 47 (N): CB 39.596 39.596 39.963 -0.367 RESID 47 (N): H 6.934 6.934 7.358 -0.424 RESID 48 (M): N 126.118 126.118 123.080 3.038 RESID 48 (M): HA 3.894 3.894 4.560 -0.666 RESID 48 (M): C 176.775 176.775 177.226 -0.451 RESID 48 (M): CA 58.860 58.860 58.458 0.402 RESID 48 (M): CB 33.061 33.061 32.955 0.106 RESID 48 (M): H 9.810 9.810 9.279 0.531 RESID 49 (T): N 115.234 115.234 117.928 -2.694 RESID 49 (T): HA 4.011 4.011 3.970 0.041 RESID 49 (T): C 176.164 176.164 176.385 -0.221 RESID 49 (T): CA 64.980 64.980 66.166 -1.186 RESID 49 (T): CB 68.242 68.242 68.558 -0.316 RESID 49 (T): H 8.090 8.090 7.753 0.337 RESID 50 (Y): N 120.071 120.071 117.104 2.967 RESID 50 (Y): HA 4.486 4.486 4.383 0.103 RESID 50 (Y): C 177.042 177.042 177.683 -0.641 RESID 50 (Y): CA 58.458 58.458 59.693 -1.235 RESID 50 (Y): CB 35.984 35.984 36.848 -0.864 RESID 50 (Y): H 6.527 6.527 8.074 -1.547 RESID 51 (I): N 117.326 117.326 120.168 -2.842 RESID 51 (I): HA 4.126 4.126 3.828 0.298 RESID 51 (I): C 179.150 179.150 177.457 1.693 RESID 51 (I): CA 64.224 64.224 64.434 -0.210 RESID 51 (I): CB 38.432 38.432 38.090 0.342 RESID 51 (I): H 7.199 7.199 7.407 -0.208 RESID 52 (T): N 113.374 113.374 114.838 -1.464 RESID 52 (T): HA 3.858 3.858 3.912 -0.054 RESID 52 (T): C 177.878 177.878 176.735 1.143 RESID 52 (T): CA 65.977 65.977 66.115 -0.138 RESID 52 (T): CB 67.512 67.512 68.511 -0.999 RESID 52 (T): H 8.208 8.208 8.281 -0.073 RESID 53 (N): N 121.924 121.924 119.185 2.739 RESID 53 (N): HA 4.165 4.165 4.237 -0.072 RESID 53 (N): C 177.323 177.323 177.305 0.018 RESID 53 (N): CA 56.151 56.151 56.119 0.032 RESID 53 (N): CB 35.884 35.884 37.859 -1.975 RESID 53 (N): H 8.241 8.241 8.058 0.183 RESID 54 (Q): N 117.889 117.889 120.119 -2.230 RESID 54 (Q): HA 3.934 3.934 3.858 0.076 RESID 54 (Q): C 178.282 178.282 178.077 0.205 RESID 54 (Q): CA 59.963 59.963 59.018 0.945 RESID 54 (Q): CB 29.591 29.591 28.709 0.882 RESID 54 (Q): H 7.182 7.182 7.353 -0.171 RESID 55 (A): N 120.928 120.928 122.470 -1.542 RESID 55 (A): HA 4.114 4.114 4.145 -0.031 RESID 55 (A): C 179.380 179.380 179.319 0.061 RESID 55 (A): CA 55.950 55.950 55.297 0.653 RESID 55 (A): CB 19.430 19.430 18.293 1.137 RESID 55 (A): H 8.342 8.342 8.358 -0.016 RESID 56 (A): N 120.262 120.262 120.557 -0.295 RESID 56 (A): HA 3.994 3.994 4.119 -0.125 RESID 56 (A): C 179.699 179.699 179.395 0.304 RESID 56 (A): CA 55.448 55.448 55.108 0.340 RESID 56 (A): CB 17.911 17.911 18.197 -0.286 RESID 56 (A): H 8.054 8.054 8.037 0.017 RESID 57 (V): N 117.872 117.872 119.306 -1.434 RESID 57 (V): HA 3.372 3.372 4.021 -0.649 RESID 57 (V): C 177.644 177.644 178.066 -0.422 RESID 57 (V): CA 67.187 67.187 65.729 1.458 RESID 57 (V): CB 30.667 30.667 31.348 -0.681 RESID 57 (V): H 7.432 7.432 7.370 0.062 RESID 58 (Y): N 116.392 116.392 119.507 -3.115 RESID 58 (Y): HA 3.954 3.954 4.028 -0.074 RESID 58 (Y): C 177.325 177.325 177.956 -0.631 RESID 58 (Y): CA 64.370 64.370 62.294 2.076 RESID 58 (Y): CB 37.190 37.190 37.831 -0.641 RESID 58 (Y): H 7.658 7.658 7.959 -0.301 RESID 59 (F): N 120.039 120.039 119.583 0.456 RESID 59 (F): HA 3.813 3.813 3.934 -0.121 RESID 59 (F): C 178.548 178.548 177.221 1.327 RESID 59 (F): CA 62.070 62.070 61.637 0.433 RESID 59 (F): CB 38.693 38.693 39.340 -0.647 RESID 59 (F): H 8.591 8.591 8.645 -0.054 RESID 60 (E): N 121.020 121.020 117.583 3.437 RESID 60 (E): HA 4.034 4.034 3.949 0.085 RESID 60 (E): C 178.836 178.836 178.150 0.686 RESID 60 (E): CA 58.890 58.890 57.930 0.960 RESID 60 (E): CB 28.860 28.860 28.697 0.163 RESID 60 (E): H 8.085 8.085 7.839 0.246 RESID 61 (K): N 115.767 115.767 116.735 -0.968 RESID 61 (K): HA 4.074 4.074 4.067 0.007 RESID 61 (K): C 176.582 176.582 177.428 -0.846 RESID 61 (K): CA 57.154 57.154 56.908 0.246 RESID 61 (K): CB 32.774 32.774 32.981 -0.207 RESID 61 (K): H 7.675 7.675 8.053 -0.378 RESID 62 (G): N 107.292 107.292 106.621 0.671 RESID 62 (G): C 172.915 172.915 173.647 -0.732 RESID 62 (G): CA 44.512 44.512 44.355 0.157 RESID 62 (G): H 7.488 7.488 7.539 -0.051 RESID 63 (D): N 120.929 120.929 122.410 -1.481 RESID 63 (D): HA 4.696 4.696 4.700 -0.004 RESID 63 (D): C 175.962 175.962 176.113 -0.151 RESID 63 (D): CA 50.920 50.920 52.037 -1.117 RESID 63 (D): CB 39.482 39.482 39.828 -0.346 RESID 63 (D): H 7.865 7.865 8.068 -0.203 RESID 64 (Y): N 122.072 122.072 122.829 -0.757 RESID 64 (Y): HA 3.974 3.974 4.157 -0.183 RESID 64 (Y): C 177.839 177.839 177.324 0.515 RESID 64 (Y): CA 60.908 60.908 60.489 0.419 RESID 64 (Y): CB 36.905 36.905 37.839 -0.934 RESID 64 (Y): H 7.103 7.103 7.490 -0.387 RESID 65 (N): N 118.456 118.456 117.819 0.637 RESID 65 (N): HA 4.315 4.315 4.322 -0.007 RESID 65 (N): C 177.432 177.432 177.332 0.100 RESID 65 (N): CA 56.990 56.990 56.468 0.522 RESID 65 (N): CB 38.213 38.213 38.044 0.169 RESID 65 (N): H 8.742 8.742 8.286 0.456 RESID 66 (K): N 121.459 121.459 121.182 0.277 RESID 66 (K): HA 3.884 3.884 4.015 -0.131 RESID 66 (K): C 178.193 178.193 178.165 0.028 RESID 66 (K): CA 57.756 57.756 58.109 -0.353 RESID 66 (K): CB 31.757 31.757 31.658 0.099 RESID 66 (K): H 7.619 7.619 8.322 -0.703 RESID 67 (C): N 116.063 116.063 118.841 -2.778 RESID 67 (C): HA 4.034 4.034 4.135 -0.101 RESID 67 (C): C 176.346 176.346 176.775 -0.429 RESID 67 (C): CA 62.672 62.672 63.001 -0.329 RESID 67 (C): CB 26.239 26.239 27.526 -1.287 RESID 67 (C): H 7.860 7.860 7.784 0.076 RESID 68 (R): N 118.942 118.942 119.607 -0.665 RESID 68 (R): HA 4.183 4.183 3.892 0.291 RESID 68 (R): C 177.441 177.441 177.866 -0.425 RESID 68 (R): CA 59.337 59.337 59.087 0.250 RESID 68 (R): CB 29.733 29.733 28.837 0.896 RESID 68 (R): H 8.257 8.257 8.014 0.243 RESID 69 (E): N 119.700 119.700 120.655 -0.955 RESID 69 (E): HA 3.994 3.994 3.996 -0.002 RESID 69 (E): C 180.035 180.035 178.782 1.253 RESID 69 (E): CA 59.261 59.261 58.932 0.329 RESID 69 (E): CB 29.764 29.764 29.208 0.556 RESID 69 (E): H 7.974 7.974 7.479 0.495 RESID 70 (L): N 119.268 119.268 119.570 -0.302 RESID 70 (L): HA 4.104 4.104 3.984 0.120 RESID 70 (L): C 179.038 179.038 178.872 0.166 RESID 70 (L): CA 57.555 57.555 57.836 -0.281 RESID 70 (L): CB 42.105 42.105 41.911 0.194 RESID 70 (L): H 8.078 8.078 8.381 -0.303 RESID 71 (C): N 118.150 118.150 118.378 -0.228 RESID 71 (C): HA 3.904 3.904 3.865 0.039 RESID 71 (C): C 176.670 176.670 176.657 0.013 RESID 71 (C): CA 65.758 65.758 65.056 0.702 RESID 71 (C): CB 28.359 28.359 26.809 1.550 RESID 71 (C): H 8.525 8.525 8.115 0.410 RESID 72 (E): N 118.476 118.476 119.606 -1.130 RESID 72 (E): HA 3.934 3.934 3.874 0.060 RESID 72 (E): C 179.660 179.660 178.619 1.041 RESID 72 (E): CA 60.351 60.351 59.492 0.859 RESID 72 (E): CB 29.563 29.563 29.303 0.260 RESID 72 (E): H 8.300 8.300 7.606 0.694 RESID 73 (K): N 120.889 120.889 120.397 0.492 RESID 73 (K): HA 4.205 4.205 4.019 0.186 RESID 73 (K): C 178.193 178.193 178.770 -0.577 RESID 73 (K): CA 58.232 58.232 59.124 -0.892 RESID 73 (K): CB 31.369 31.369 32.114 -0.745 RESID 73 (K): H 7.705 7.705 7.434 0.271 RESID 74 (A): N 121.229 121.229 122.611 -1.382 RESID 74 (A): HA 3.914 3.914 4.075 -0.161 RESID 74 (A): C 179.242 179.242 179.786 -0.544 RESID 74 (A): CA 55.135 55.135 54.939 0.196 RESID 74 (A): CB 18.527 18.527 18.310 0.217 RESID 74 (A): H 8.790 8.790 8.367 0.423 RESID 75 (I): N 118.494 118.494 119.111 -0.617 RESID 75 (I): HA 3.312 3.312 3.451 -0.139 RESID 75 (I): C 176.836 176.836 177.788 -0.952 RESID 75 (I): CA 66.184 66.184 65.941 0.243 RESID 75 (I): CB 38.392 38.392 37.552 0.840 RESID 75 (I): H 8.043 8.043 8.534 -0.491 RESID 76 (E): N 119.775 119.775 120.433 -0.658 RESID 76 (E): HA 4.044 4.044 3.925 0.119 RESID 76 (E): C 179.716 179.716 179.100 0.616 RESID 76 (E): CA 59.986 59.986 59.725 0.261 RESID 76 (E): CB 29.664 29.664 29.741 -0.076 RESID 76 (E): H 7.515 7.515 8.132 -0.617 RESID 77 (V): N 120.392 120.392 119.748 0.644 RESID 77 (V): HA 3.743 3.743 3.722 0.021 RESID 77 (V): C 179.291 179.291 178.125 1.166 RESID 77 (V): CA 66.413 66.413 66.579 -0.166 RESID 77 (V): CB 32.432 32.432 31.669 0.763 RESID 77 (V): H 8.211 8.211 8.091 0.120 RESID 78 (G): N 109.996 109.996 107.121 2.875 RESID 78 (G): C 176.722 176.722 175.884 0.838 RESID 78 (G): CA 48.073 48.073 46.973 1.100 RESID 78 (G): H 9.230 9.230 8.755 0.475 RESID 79 (R): N 121.556 121.556 121.258 0.298 RESID 79 (R): HA 4.185 4.185 4.145 0.040 RESID 79 (R): C 180.549 180.549 177.812 2.737 RESID 79 (R): CA 59.337 59.337 58.770 0.567 RESID 79 (R): CB 29.764 29.764 30.346 -0.582 RESID 79 (R): H 8.932 8.932 8.553 0.379 RESID 80 (E): N 119.918 119.918 118.793 1.125 RESID 80 (E): HA 4.155 4.155 4.104 0.051 RESID 80 (E): C 177.361 177.361 177.694 -0.333 RESID 80 (E): CA 59.103 59.103 58.851 0.252 RESID 80 (E): CB 29.867 29.867 29.759 0.108 RESID 80 (E): H 7.995 7.995 7.751 0.244 RESID 81 (N): N 114.100 114.100 116.055 -1.955 RESID 81 (N): HA 4.827 4.827 4.707 0.120 RESID 81 (N): C 173.323 173.323 175.156 -1.833 RESID 81 (N): CA 53.843 53.843 52.615 1.228 RESID 81 (N): CB 39.797 39.797 39.006 0.791 RESID 81 (N): H 7.745 7.745 7.796 -0.051 RESID 82 (R): N 116.935 116.935 115.941 0.994 RESID 82 (R): HA 4.040 4.040 3.979 0.061 RESID 82 (R): C 175.855 175.855 175.149 0.706 RESID 82 (R): CA 57.010 57.010 56.901 0.109 RESID 82 (R): CB 26.741 26.741 26.816 -0.075 RESID 82 (R): H 7.844 7.844 7.877 -0.033 RESID 83 (E): N 118.693 118.693 119.412 -0.719 RESID 83 (E): HA 4.152 4.152 4.232 -0.080 RESID 83 (E): C 175.359 175.359 175.690 -0.331 RESID 83 (E): CA 56.058 56.058 56.191 -0.133 RESID 83 (E): CB 30.757 30.757 30.935 -0.178 RESID 83 (E): H 8.500 8.500 8.222 0.278 RESID 84 (D): N 122.634 122.634 121.338 1.296 RESID 84 (D): HA 4.413 4.413 4.303 0.110 RESID 84 (D): C 178.282 178.282 177.181 1.101 RESID 84 (D): CA 55.170 55.170 55.114 0.056 RESID 84 (D): CB 42.922 42.922 41.045 1.877 RESID 84 (D): H 8.688 8.688 8.545 0.143 RESID 85 (Y): N 126.492 126.492 123.993 2.499 RESID 85 (Y): HA 4.319 4.319 4.313 0.006 RESID 85 (Y): C 177.239 177.239 176.798 0.441 RESID 85 (Y): CA 60.059 60.059 59.109 0.950 RESID 85 (Y): CB 37.482 37.482 37.791 -0.309 RESID 85 (Y): H 8.028 8.028 8.365 -0.337 RESID 86 (R): N 121.266 121.266 119.637 1.629 RESID 86 (R): HA 3.659 3.659 4.271 -0.612 RESID 86 (R): C 180.383 180.383 179.176 1.207 RESID 86 (R): CA 59.255 59.255 58.941 0.314 RESID 86 (R): CB 29.453 29.453 29.500 -0.047 RESID 86 (R): H 8.143 8.143 7.383 0.760 RESID 87 (Q): N 117.112 117.112 120.379 -3.267 RESID 87 (Q): HA 4.200 4.200 4.157 0.043 RESID 87 (Q): C 179.575 179.575 177.872 1.703 RESID 87 (Q): CA 57.661 57.661 58.255 -0.595 RESID 87 (Q): CB 28.787 28.787 27.950 0.837 RESID 87 (Q): H 7.778 7.778 8.000 -0.222 RESID 88 (I): N 121.842 121.842 120.578 1.264 RESID 88 (I): HA 3.446 3.446 3.696 -0.250 RESID 88 (I): C 178.069 178.069 177.859 0.210 RESID 88 (I): CA 64.830 64.830 65.195 -0.365 RESID 88 (I): CB 36.994 36.994 37.883 -0.889 RESID 88 (I): H 7.240 7.240 7.932 -0.692 RESID 89 (A): N 120.560 120.560 122.201 -1.641 RESID 89 (A): HA 4.355 4.355 4.384 -0.029 RESID 89 (A): C 182.001 182.001 180.070 1.931 RESID 89 (A): CA 56.408 56.408 55.612 0.796 RESID 89 (A): CB 20.312 20.312 18.374 1.938 RESID 89 (A): H 8.583 8.583 8.653 -0.070 RESID 90 (K): N 120.302 120.302 118.823 1.479 RESID 90 (K): HA 4.165 4.165 4.088 0.077 RESID 90 (K): C 178.884 178.884 178.693 0.191 RESID 90 (K): CA 59.523 59.523 58.276 1.247 RESID 90 (K): CB 32.805 32.805 31.643 1.161 RESID 90 (K): H 7.604 7.604 7.670 -0.066 RESID 91 (A): N 124.336 124.336 123.371 0.965 RESID 91 (A): HA 4.183 4.183 4.093 0.090 RESID 91 (A): C 179.770 179.770 179.692 0.078 RESID 91 (A): CA 55.520 55.520 54.893 0.627 RESID 91 (A): CB 17.816 17.816 18.057 -0.241 RESID 91 (A): H 7.595 7.595 7.851 -0.256 RESID 92 (Y): N 115.829 115.829 119.282 -3.453 RESID 92 (Y): HA 4.571 4.571 4.163 0.408 RESID 92 (Y): C 178.689 178.689 178.188 0.501 RESID 92 (Y): CA 61.813 61.813 61.756 0.057 RESID 92 (Y): CB 38.578 38.578 37.824 0.754 RESID 92 (Y): H 7.915 7.915 8.509 -0.594 RESID 93 (A): N 120.944 120.944 121.195 -0.251 RESID 93 (A): HA 4.185 4.185 4.248 -0.063 RESID 93 (A): C 178.416 178.416 179.707 -1.291 RESID 93 (A): CA 55.950 55.950 55.389 0.562 RESID 93 (A): CB 18.002 18.002 18.349 -0.347 RESID 93 (A): H 8.221 8.221 8.774 -0.553 RESID 94 (R): N 119.009 119.009 118.244 0.765 RESID 94 (R): HA 4.047 4.047 4.020 0.027 RESID 94 (R): C 179.238 179.238 178.832 0.406 RESID 94 (R): CA 59.223 59.223 59.377 -0.153 RESID 94 (R): CB 27.950 27.950 30.221 -2.271 RESID 94 (R): H 7.999 7.999 7.747 0.252 RESID 95 (I): N 120.696 120.696 120.989 -0.293 RESID 95 (I): HA 3.370 3.370 3.580 -0.210 RESID 95 (I): C 180.301 180.301 177.997 2.304 RESID 95 (I): CA 66.708 66.708 65.366 1.342 RESID 95 (I): CB 37.811 37.811 37.431 0.380 RESID 95 (I): H 7.833 7.833 8.566 -0.733 RESID 96 (G): N 108.871 108.871 106.671 2.200 RESID 96 (G): C 174.651 174.651 175.609 -0.958 RESID 96 (G): CA 48.910 48.910 47.130 1.780 RESID 96 (G): H 8.647 8.647 8.811 -0.164 RESID 97 (N): N 120.231 120.231 120.087 0.144 RESID 97 (N): HA 4.859 4.859 4.936 -0.077 RESID 97 (N): C 178.056 178.056 178.136 -0.080 RESID 97 (N): CA 55.334 55.334 55.684 -0.350 RESID 97 (N): CB 37.739 37.739 38.962 -1.223 RESID 97 (N): H 9.392 9.392 8.597 0.795 RESID 98 (S): N 119.411 119.411 117.424 1.987 RESID 98 (S): HA 3.983 3.983 4.335 -0.352 RESID 98 (S): C 174.046 174.046 176.456 -2.410 RESID 98 (S): CA 62.700 62.700 62.455 0.245 RESID 98 (S): CB 62.675 62.675 63.064 -0.389 RESID 98 (S): H 8.485 8.485 8.255 0.230 RESID 99 (Y): N 121.027 121.027 122.268 -1.241 RESID 99 (Y): HA 4.385 4.385 4.412 -0.027 RESID 99 (Y): C 178.606 178.606 178.094 0.512 RESID 99 (Y): CA 62.037 62.037 60.829 1.208 RESID 99 (Y): CB 37.277 37.277 37.842 -0.565 RESID 99 (Y): H 7.370 7.370 7.766 -0.396 RESID 100 (F): N 123.698 123.698 119.475 4.223 RESID 100 (F): HA 3.635 3.635 3.887 -0.252 RESID 100 (F): C 179.898 179.898 177.072 2.826 RESID 100 (F): CA 62.062 62.062 61.564 0.498 RESID 100 (F): CB 40.139 40.139 39.409 0.730 RESID 100 (F): H 9.013 9.013 8.722 0.291 RESID 101 (K): N 118.902 118.902 116.941 1.961 RESID 101 (K): HA 4.105 4.105 3.928 0.177 RESID 101 (K): C 177.609 177.609 177.527 0.082 RESID 101 (K): CA 57.734 57.734 57.170 0.564 RESID 101 (K): CB 31.574 31.574 31.667 -0.093 RESID 101 (K): H 8.164 8.164 7.719 0.445 RESID 102 (E): N 115.711 115.711 117.885 -2.174 RESID 102 (E): HA 4.272 4.272 4.113 0.159 RESID 102 (E): C 174.433 174.433 176.118 -1.685 RESID 102 (E): CA 56.337 56.337 55.995 0.342 RESID 102 (E): CB 31.222 31.222 29.543 1.679 RESID 102 (E): H 6.833 6.833 7.478 -0.645 RESID 103 (E): N 112.620 112.620 115.827 -3.207 RESID 103 (E): HA 2.649 2.649 3.311 -0.662 RESID 103 (E): C 174.956 174.956 174.905 0.051 RESID 103 (E): CA 57.082 57.082 57.463 -0.381 RESID 103 (E): CB 26.081 26.081 29.010 -2.929 RESID 103 (E): H 7.640 7.640 7.415 0.225 RESID 104 (K): N 121.427 121.427 120.586 0.841 RESID 104 (K): HA 4.468 4.468 4.366 0.102 RESID 104 (K): C 177.520 177.520 176.225 1.295 RESID 104 (K): CA 53.824 53.824 54.657 -0.833 RESID 104 (K): CB 30.922 30.922 31.200 -0.278 RESID 104 (K): H 7.772 7.772 8.019 -0.247 RESID 105 (Y): N 117.967 117.967 119.975 -2.008 RESID 105 (Y): HA 3.947 3.947 4.214 -0.267 RESID 105 (Y): C 177.255 177.255 177.822 -0.567 RESID 105 (Y): CA 62.596 62.596 61.768 0.828 RESID 105 (Y): CB 38.484 38.484 38.221 0.263 RESID 105 (Y): H 6.795 6.795 7.575 -0.780 RESID 106 (K): N 119.458 119.458 119.301 0.157 RESID 106 (K): HA 3.975 3.975 3.964 0.011 RESID 106 (K): C 179.224 179.224 178.808 0.416 RESID 106 (K): CA 60.318 60.318 59.562 0.756 RESID 106 (K): CB 31.858 31.858 31.738 0.120 RESID 106 (K): H 8.743 8.743 8.534 0.209 RESID 107 (D): N 119.634 119.634 119.429 0.205 RESID 107 (D): HA 4.195 4.195 4.296 -0.101 RESID 107 (D): C 177.520 177.520 177.721 -0.201 RESID 107 (D): CA 57.196 57.196 57.468 -0.272 RESID 107 (D): CB 39.787 39.787 40.139 -0.352 RESID 107 (D): H 7.483 7.483 7.616 -0.133 RESID 108 (A): N 120.467 120.467 123.719 -3.252 RESID 108 (A): HA 4.053 4.053 4.071 -0.018 RESID 108 (A): C 177.963 177.963 179.314 -1.351 RESID 108 (A): CA 56.058 56.058 55.176 0.882 RESID 108 (A): CB 17.795 17.795 18.672 -0.878 RESID 108 (A): H 8.039 8.039 7.962 0.077 RESID 109 (I): N 116.973 116.973 117.910 -0.937 RESID 109 (I): HA 3.882 3.882 3.882 -0.000 RESID 109 (I): C 177.475 177.475 177.658 -0.183 RESID 109 (I): CA 65.947 65.947 66.212 -0.265 RESID 109 (I): CB 39.394 39.394 37.873 1.521 RESID 109 (I): H 8.305 8.305 8.385 -0.080 RESID 110 (H): N 119.014 119.014 120.655 -1.641 RESID 110 (H): HA 4.232 4.232 3.993 0.239 RESID 110 (H): C 178.494 178.494 176.975 1.519 RESID 110 (H): CA 59.968 59.968 60.358 -0.390 RESID 110 (H): CB 29.898 29.898 29.660 0.238 RESID 110 (H): H 7.644 7.644 7.531 0.113 RESID 111 (F): N 116.069 116.069 117.057 -0.988 RESID 111 (F): HA 3.947 3.947 4.304 -0.357 RESID 111 (F): C 178.919 178.919 178.060 0.859 RESID 111 (F): CA 63.889 63.889 61.404 2.485 RESID 111 (F): CB 38.742 38.742 38.807 -0.065 RESID 111 (F): H 7.731 7.731 7.883 -0.152 RESID 112 (Y): N 122.350 122.350 120.094 2.256 RESID 112 (Y): HA 4.592 4.592 4.126 0.466 RESID 112 (Y): C 178.759 178.759 178.002 0.757 RESID 112 (Y): CA 58.696 58.696 60.026 -1.330 RESID 112 (Y): CB 36.262 36.262 37.737 -1.475 RESID 112 (Y): H 9.586 9.586 8.603 0.983 RESID 113 (N): N 118.773 118.773 116.671 2.102 RESID 113 (N): HA 4.536 4.536 4.387 0.149 RESID 113 (N): C 179.016 179.016 177.697 1.319 RESID 113 (N): CA 56.710 56.710 56.015 0.695 RESID 113 (N): CB 37.532 37.532 38.358 -0.826 RESID 113 (N): H 8.939 8.939 8.486 0.453 RESID 114 (K): N 121.153 121.153 118.131 3.022 RESID 114 (K): HA 3.761 3.761 3.780 -0.019 RESID 114 (K): C 178.601 178.601 177.890 0.711 RESID 114 (K): CA 59.409 59.409 58.458 0.951 RESID 114 (K): CB 30.541 30.541 31.470 -0.929 RESID 114 (K): H 7.343 7.343 7.409 -0.066 RESID 115 (S): N 112.124 112.124 116.090 -3.966 RESID 115 (S): HA 4.208 4.208 4.299 -0.091 RESID 115 (S): C 176.635 176.635 176.150 0.485 RESID 115 (S): CA 62.616 62.616 61.521 1.095 RESID 115 (S): CB 63.713 63.713 63.038 0.675 RESID 115 (S): H 8.017 8.017 7.863 0.154 RESID 116 (L): N 117.778 117.778 120.598 -2.820 RESID 116 (L): HA 4.151 4.151 4.119 0.032 RESID 116 (L): C 178.034 178.034 179.160 -1.126 RESID 116 (L): CA 57.010 57.010 56.941 0.069 RESID 116 (L): CB 42.114 42.114 40.265 1.849 RESID 116 (L): H 8.741 8.741 8.284 0.457 RESID 117 (A): N 119.035 119.035 121.064 -2.029 RESID 117 (A): HA 4.049 4.049 4.106 -0.057 RESID 117 (A): C 179.291 179.291 178.838 0.453 RESID 117 (A): CA 54.031 54.031 54.554 -0.523 RESID 117 (A): CB 18.189 18.189 18.400 -0.211 RESID 117 (A): H 7.657 7.657 7.687 -0.030 RESID 118 (E): N 116.735 116.735 116.563 0.172 RESID 118 (E): HA 4.352 4.352 4.360 -0.008 RESID 118 (E): C 176.847 176.847 176.440 0.407 RESID 118 (E): CA 57.641 57.641 57.242 0.399 RESID 118 (E): CB 30.395 30.395 31.616 -1.221 RESID 118 (E): H 7.318 7.318 7.702 -0.384 RESID 119 (H): N 117.007 117.007 119.436 -2.429 RESID 119 (H): HA 4.792 4.792 4.847 -0.055 RESID 119 (H): C 172.886 172.886 173.491 -0.605 RESID 119 (H): CA 55.779 55.779 54.417 1.362 RESID 119 (H): CB 33.689 33.689 31.720 1.969 RESID 119 (H): H 8.399 8.399 8.681 -0.282 RESID 120 (R): N 130.659 130.659 128.215 2.444 RESID 120 (R): HA 4.152 4.152 4.250 -0.098 RESID 120 (R): C 175.063 175.063 175.414 -0.351 RESID 120 (R): CA 57.827 57.827 57.022 0.805 RESID 120 (R): CB 29.737 29.737 29.751 -0.014 RESID 120 (R): H 8.806 8.806 8.876 -0.070 RESID 121 (T): N 113.999 113.999 118.334 -4.335 RESID 121 (T): HA 4.787 4.787 4.758 0.029 RESID 121 (T): C 173.217 173.217 173.207 0.010 RESID 121 (T): CA 57.638 57.638 58.070 -0.432 RESID 121 (T): CB 70.679 70.679 71.043 -0.364 RESID 121 (T): H 6.599 6.599 7.816 -1.217 RESID 122 (P): HA 4.256 4.256 4.243 0.013 RESID 122 (P): CA 64.809 64.809 64.922 -0.113 RESID 122 (P): CB 31.760 31.760 31.696 0.064 RESID 123 (D): N 115.898 115.898 117.986 -2.088 RESID 123 (D): HA 4.292 4.292 4.367 -0.075 RESID 123 (D): C 178.477 178.477 178.420 0.057 RESID 123 (D): CA 56.844 56.844 57.644 -0.800 RESID 123 (D): CB 40.159 40.159 40.135 0.024 RESID 123 (D): H 8.642 8.642 8.823 -0.181 RESID 124 (V): N 119.650 119.650 119.666 -0.016 RESID 124 (V): HA 3.332 3.332 3.548 -0.216 RESID 124 (V): C 177.166 177.166 177.419 -0.253 RESID 124 (V): CA 66.133 66.133 65.135 0.999 RESID 124 (V): CB 31.129 31.129 31.346 -0.217 RESID 124 (V): H 7.045 7.045 7.331 -0.286 RESID 125 (L): N 121.626 121.626 121.509 0.117 RESID 125 (L): HA 3.927 3.927 3.832 0.095 RESID 125 (L): C 178.548 178.548 178.039 0.509 RESID 125 (L): CA 58.671 58.671 58.630 0.041 RESID 125 (L): CB 41.866 41.866 41.608 0.258 RESID 125 (L): H 7.547 7.547 7.873 -0.326 RESID 126 (K): N 117.377 117.377 119.448 -2.071 RESID 126 (K): HA 4.014 4.014 3.841 0.173 RESID 126 (K): C 179.345 179.345 178.813 0.532 RESID 126 (K): CA 59.462 59.462 59.518 -0.056 RESID 126 (K): CB 32.367 32.367 32.159 0.208 RESID 126 (K): H 7.795 7.795 8.231 -0.436 RESID 127 (K): N 119.985 119.985 119.069 0.916 RESID 127 (K): HA 3.903 3.903 3.776 0.127 RESID 127 (K): C 177.910 177.910 178.436 -0.526 RESID 127 (K): CA 58.127 58.127 58.550 -0.423 RESID 127 (K): CB 31.595 31.595 31.239 0.356 RESID 127 (K): H 7.342 7.342 8.069 -0.727 RESID 128 (C): N 119.772 119.772 119.425 0.347 RESID 128 (C): HA 4.071 4.071 4.158 -0.087 RESID 128 (C): C 176.718 176.718 176.822 -0.104 RESID 128 (C): CA 63.133 63.133 62.747 0.386 RESID 128 (C): CB 26.288 26.288 26.494 -0.206 RESID 128 (C): H 8.271 8.271 8.109 0.162 RESID 129 (Q): N 117.454 117.454 119.038 -1.584 RESID 129 (Q): HA 4.163 4.163 3.903 0.260 RESID 129 (Q): C 179.492 179.492 178.236 1.256 RESID 129 (Q): CA 59.037 59.037 59.177 -0.140 RESID 129 (Q): CB 28.057 28.057 28.455 -0.398 RESID 129 (Q): H 8.277 8.277 8.182 0.095 RESID 130 (Q): N 120.672 120.672 120.158 0.514 RESID 130 (Q): HA 4.124 4.124 4.048 0.076 RESID 130 (Q): C 178.388 178.388 178.253 0.135 RESID 130 (Q): CA 59.130 59.130 58.700 0.430 RESID 130 (Q): CB 28.336 28.336 28.262 0.073 RESID 130 (Q): H 8.209 8.209 8.124 0.085 RESID 131 (A): N 121.550 121.550 120.974 0.576 RESID 131 (A): HA 4.022 4.022 4.163 -0.141 RESID 131 (A): C 178.280 178.280 179.398 -1.118 RESID 131 (A): CA 55.499 55.499 55.671 -0.172 RESID 131 (A): CB 18.589 18.589 18.703 -0.114 RESID 131 (A): H 8.488 8.488 8.756 -0.268 RESID 132 (E): N 116.853 116.853 119.016 -2.163 RESID 132 (E): HA 3.882 3.882 4.094 -0.212 RESID 132 (E): C 178.937 178.937 178.958 -0.021 RESID 132 (E): CA 59.803 59.803 59.715 0.088 RESID 132 (E): CB 30.321 30.321 29.792 0.529 RESID 132 (E): H 8.516 8.516 7.947 0.569 RESID 133 (K): N 120.138 120.138 118.120 2.018 RESID 133 (K): HA 3.994 3.994 4.081 -0.087 RESID 133 (K): C 178.618 178.618 179.273 -0.655 RESID 133 (K): CA 59.503 59.503 59.244 0.259 RESID 133 (K): CB 32.412 32.412 32.275 0.137 RESID 133 (K): H 7.867 7.867 7.975 -0.108 RESID 134 (I): N 119.746 119.746 121.706 -1.960 RESID 134 (I): HA 3.612 3.612 3.878 -0.266 RESID 134 (I): C 178.884 178.884 178.102 0.782 RESID 134 (I): CA 64.902 64.902 64.725 0.177 RESID 134 (I): CB 38.204 38.204 37.619 0.585 RESID 134 (I): H 7.747 7.747 8.501 -0.754 RESID 135 (L): N 119.242 119.242 120.409 -1.167 RESID 135 (L): HA 4.007 4.007 3.876 0.131 RESID 135 (L): C 179.471 179.471 178.384 1.087 RESID 135 (L): CA 57.661 57.661 57.954 -0.293 RESID 135 (L): CB 42.304 42.304 41.425 0.879 RESID 135 (L): H 7.735 7.735 8.196 -0.461 RESID 136 (K): N 117.964 117.964 118.685 -0.721 RESID 136 (K): HA 4.161 4.161 4.377 -0.216 RESID 136 (K): C 178.246 178.246 178.905 -0.659 RESID 136 (K): CA 58.119 58.119 58.583 -0.464 RESID 136 (K): CB 32.440 32.440 32.266 0.174 RESID 136 (K): H 7.810 7.810 7.476 0.334 RESID 137 (E): N 117.818 117.818 118.663 -0.845 RESID 137 (E): HA 4.245 4.245 4.168 0.077 RESID 137 (E): C 177.095 177.095 178.055 -0.960 RESID 137 (E): CA 57.482 57.482 58.408 -0.927 RESID 137 (E): CB 29.640 29.640 29.758 -0.118 RESID 137 (E): H 7.793 7.793 7.651 0.142 RESID 138 (Q): N 118.229 118.229 116.850 1.379 RESID 138 (Q): HA 4.403 4.403 4.349 0.054 RESID 138 (Q): C 175.413 175.413 175.628 -0.215 RESID 138 (Q): CA 55.986 55.986 56.189 -0.203 RESID 138 (Q): CB 29.498 29.498 28.876 0.622 RESID 138 (Q): H 7.737 7.737 7.728 0.009 N HA C CA CB H RESID 11 (K): -0.811 0.132 0.538 -0.163 0.541 -1.043 RESID 12 (K): 1.923 -0.097 0.626 0.299 0.047 0.060 RESID 13 (Q): -0.250 0.126 0.783 -0.334 -0.367 0.820 RESID 14 (A): 0.437 -0.040 -0.637 0.755 0.840 -0.188 RESID 15 (L): -1.697 0.090 0.803 0.141 0.419 0.052 RESID 16 (K): 0.020 0.166 0.650 -0.623 -0.634 -0.077 RESID 17 (E): -0.317 -0.033 0.253 0.688 -0.422 -0.137 RESID 18 (K): -0.470 -0.228 -0.627 0.141 -1.554 0.241 RESID 19 (E): -0.677 0.114 0.493 -0.114 -0.311 -0.025 RESID 20 (L): 0.532 0.093 2.229 0.105 -0.271 -0.684 RESID 21 (G): 2.249 ----- -1.254 1.100 ----- 0.215 RESID 22 (N): 1.600 0.165 0.692 0.060 -0.936 1.050 RESID 23 (D): 1.618 0.031 0.090 0.363 -0.007 0.011 RESID 24 (A): -0.704 0.243 0.460 0.312 -0.846 -0.267 RESID 25 (Y): 1.892 -0.026 1.696 -0.336 0.582 0.549 RESID 26 (K): 5.106 -0.122 0.687 0.772 0.048 0.592 RESID 27 (K): 0.367 -0.026 -0.750 1.249 0.510 -0.083 RESID 28 (K): -1.634 -0.023 -0.876 -0.174 -1.743 0.569 RESID 29 (D): -1.427 0.132 0.794 -2.361 -1.347 0.062 RESID 30 (F): -0.276 0.097 -0.063 -2.127 -1.135 -0.371 RESID 31 (D): 0.550 0.087 0.680 -0.522 -0.488 -0.018 RESID 32 (T): 2.478 -0.230 -0.550 -0.252 -1.370 -0.710 RESID 33 (A): -3.040 -0.277 -1.499 1.016 -0.264 -0.486 RESID 34 (L): -4.045 -0.171 -0.960 0.483 0.734 -0.590 RESID 35 (K): -1.708 0.139 1.282 0.315 -0.148 -0.864 RESID 36 (H): -1.095 0.016 -0.050 0.268 -1.780 -0.305 RESID 37 (Y): -1.773 0.315 0.049 -2.355 -0.211 -0.011 RESID 38 (D): 1.218 -0.025 0.314 0.333 -0.006 0.474 RESID 39 (K): 0.283 0.154 -0.181 -0.694 -0.921 -0.403 RESID 40 (A): 1.491 -0.133 -1.277 0.774 -1.452 -0.144 RESID 41 (K): -2.031 -0.307 -0.335 -0.632 -0.361 0.190 RESID 42 (E): -1.170 -0.243 0.881 0.283 1.011 0.168 RESID 43 (L): -0.248 -0.015 0.764 -0.422 0.935 0.250 RESID 44 (D): -1.012 0.058 -1.153 0.456 -0.984 0.173 RESID 45 (P): ----- 0.176 -0.055 0.213 0.193 ----- RESID 46 (T): -4.291 -0.044 -0.898 0.420 1.026 -0.168 RESID 47 (N): 0.487 0.005 1.247 -0.621 -0.367 -0.424 RESID 48 (M): 3.038 -0.666 -0.451 0.402 0.106 0.531 RESID 49 (T): -2.694 0.041 -0.221 -1.186 -0.316 0.337 RESID 50 (Y): 2.967 0.103 -0.641 -1.235 -0.864 -1.547 RESID 51 (I): -2.842 0.298 1.693 -0.210 0.342 -0.208 RESID 52 (T): -1.464 -0.054 1.143 -0.138 -0.999 -0.073 RESID 53 (N): 2.739 -0.072 0.018 0.032 -1.975 0.183 RESID 54 (Q): -2.230 0.076 0.205 0.945 0.882 -0.171 RESID 55 (A): -1.542 -0.031 0.061 0.653 1.137 -0.016 RESID 56 (A): -0.295 -0.125 0.304 0.340 -0.286 0.017 RESID 57 (V): -1.434 -0.649 -0.422 1.458 -0.681 0.062 RESID 58 (Y): -3.115 -0.074 -0.631 2.076 -0.641 -0.301 RESID 59 (F): 0.456 -0.121 1.327 0.433 -0.647 -0.054 RESID 60 (E): 3.437 0.085 0.686 0.960 0.163 0.246 RESID 61 (K): -0.968 0.007 -0.846 0.246 -0.207 -0.378 RESID 62 (G): 0.671 ----- -0.732 0.157 ----- -0.051 RESID 63 (D): -1.481 -0.004 -0.151 -1.117 -0.346 -0.203 RESID 64 (Y): -0.757 -0.183 0.515 0.419 -0.934 -0.387 RESID 65 (N): 0.637 -0.007 0.100 0.522 0.169 0.456 RESID 66 (K): 0.277 -0.131 0.028 -0.353 0.099 -0.703 RESID 67 (C): -2.778 -0.101 -0.429 -0.329 -1.287 0.076 RESID 68 (R): -0.665 0.291 -0.425 0.250 0.896 0.243 RESID 69 (E): -0.955 -0.002 1.253 0.329 0.556 0.495 RESID 70 (L): -0.302 0.120 0.166 -0.281 0.194 -0.303 RESID 71 (C): -0.228 0.039 0.013 0.702 1.550 0.410 RESID 72 (E): -1.130 0.060 1.041 0.859 0.260 0.694 RESID 73 (K): 0.492 0.186 -0.577 -0.892 -0.745 0.271 RESID 74 (A): -1.382 -0.161 -0.544 0.196 0.217 0.423 RESID 75 (I): -0.617 -0.139 -0.952 0.243 0.840 -0.491 RESID 76 (E): -0.658 0.119 0.616 0.261 -0.076 -0.617 RESID 77 (V): 0.644 0.021 1.166 -0.166 0.763 0.120 RESID 78 (G): 2.875 ----- 0.838 1.100 ----- 0.475 RESID 79 (R): 0.298 0.040 2.737 0.567 -0.582 0.379 RESID 80 (E): 1.125 0.051 -0.333 0.252 0.108 0.244 RESID 81 (N): -1.955 0.120 -1.833 1.228 0.791 -0.051 RESID 82 (R): 0.994 0.061 0.706 0.109 -0.075 -0.033 RESID 83 (E): -0.719 -0.080 -0.331 -0.133 -0.178 0.278 RESID 84 (D): 1.296 0.110 1.101 0.056 1.877 0.143 RESID 85 (Y): 2.499 0.006 0.441 0.950 -0.309 -0.337 RESID 86 (R): 1.629 -0.612 1.207 0.314 -0.047 0.760 RESID 87 (Q): -3.267 0.043 1.703 -0.595 0.837 -0.222 RESID 88 (I): 1.264 -0.250 0.210 -0.365 -0.889 -0.692 RESID 89 (A): -1.641 -0.029 1.931 0.796 1.938 -0.070 RESID 90 (K): 1.479 0.077 0.191 1.247 1.161 -0.066 RESID 91 (A): 0.965 0.090 0.078 0.627 -0.241 -0.256 RESID 92 (Y): -3.453 0.408 0.501 0.057 0.754 -0.594 RESID 93 (A): -0.251 -0.063 -1.291 0.562 -0.347 -0.553 RESID 94 (R): 0.765 0.027 0.406 -0.153 -2.271 0.252 RESID 95 (I): -0.293 -0.210 2.304 1.342 0.380 -0.733 RESID 96 (G): 2.200 ----- -0.958 1.780 ----- -0.164 RESID 97 (N): 0.144 -0.077 -0.080 -0.350 -1.223 0.795 RESID 98 (S): 1.987 -0.352 -2.410 0.245 -0.389 0.230 RESID 99 (Y): -1.241 -0.027 0.512 1.208 -0.565 -0.396 RESID 100 (F): 4.223 -0.252 2.826 0.498 0.730 0.291 RESID 101 (K): 1.961 0.177 0.082 0.564 -0.093 0.445 RESID 102 (E): -2.174 0.159 -1.685 0.342 1.679 -0.645 RESID 103 (E): -3.207 -0.662 0.051 -0.381 -2.929 0.225 RESID 104 (K): 0.841 0.102 1.295 -0.833 -0.278 -0.247 RESID 105 (Y): -2.008 -0.267 -0.567 0.828 0.263 -0.780 RESID 106 (K): 0.157 0.011 0.416 0.756 0.120 0.209 RESID 107 (D): 0.205 -0.101 -0.201 -0.272 -0.352 -0.133 RESID 108 (A): -3.252 -0.018 -1.351 0.882 -0.878 0.077 RESID 109 (I): -0.937 -0.000 -0.183 -0.265 1.521 -0.080 RESID 110 (H): -1.641 0.239 1.519 -0.390 0.238 0.113 RESID 111 (F): -0.988 -0.357 0.859 2.485 -0.065 -0.152 RESID 112 (Y): 2.256 0.466 0.757 -1.330 -1.475 0.983 RESID 113 (N): 2.102 0.149 1.319 0.695 -0.826 0.453 RESID 114 (K): 3.022 -0.019 0.711 0.951 -0.929 -0.066 RESID 115 (S): -3.966 -0.091 0.485 1.095 0.675 0.154 RESID 116 (L): -2.820 0.032 -1.126 0.069 1.849 0.457 RESID 117 (A): -2.029 -0.057 0.453 -0.523 -0.211 -0.030 RESID 118 (E): 0.172 -0.008 0.407 0.399 -1.221 -0.384 RESID 119 (H): -2.429 -0.055 -0.605 1.362 1.969 -0.282 RESID 120 (R): 2.444 -0.098 -0.351 0.805 -0.014 -0.070 RESID 121 (T): -4.335 0.029 0.010 -0.432 -0.364 -1.217 RESID 122 (P): ----- 0.013 ----- -0.113 0.064 ----- RESID 123 (D): -2.088 -0.075 0.057 -0.800 0.024 -0.181 RESID 124 (V): -0.016 -0.216 -0.253 0.999 -0.217 -0.286 RESID 125 (L): 0.117 0.095 0.509 0.041 0.258 -0.326 RESID 126 (K): -2.071 0.173 0.532 -0.056 0.208 -0.436 RESID 127 (K): 0.916 0.127 -0.526 -0.423 0.356 -0.727 RESID 128 (C): 0.347 -0.087 -0.104 0.386 -0.206 0.162 RESID 129 (Q): -1.584 0.260 1.256 -0.140 -0.398 0.095 RESID 130 (Q): 0.514 0.076 0.135 0.430 0.073 0.085 RESID 131 (A): 0.576 -0.141 -1.118 -0.172 -0.114 -0.268 RESID 132 (E): -2.163 -0.212 -0.021 0.088 0.529 0.569 RESID 133 (K): 2.018 -0.087 -0.655 0.259 0.137 -0.108 RESID 134 (I): -1.960 -0.266 0.782 0.177 0.585 -0.754 RESID 135 (L): -1.167 0.131 1.087 -0.293 0.879 -0.461 RESID 136 (K): -0.721 -0.216 -0.659 -0.464 0.174 0.334 RESID 137 (E): -0.845 0.077 -0.960 -0.927 -0.118 0.142 RESID 138 (Q): 1.379 0.054 -0.215 -0.203 0.622 0.009 DATA CS_STAT_INFO N RMS: 1.926 ppm Count: 127 Average Difference: 0.285 +/- 1.913 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 133 Average Difference: 0.014 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.931 ppm Count: 128 Average Difference: -0.163 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.789 ppm Count: 129 Average Difference: -0.179 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 125 Average Difference: 0.092 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 127 Average Difference: 0.049 +/- 0.437 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 119.632 -1.929 RESID 10 (N): HA 4.524 4.524 4.609 -0.085 RESID 10 (N): C 177.151 177.151 177.517 -0.366 RESID 10 (N): CA 56.552 56.552 55.254 1.298 RESID 10 (N): CB 36.901 36.901 38.242 -1.341 RESID 10 (N): H 8.639 8.639 8.777 -0.138 RESID 11 (K): N 119.205 119.205 120.220 -1.015 RESID 11 (K): HA 4.059 4.059 3.970 0.089 RESID 11 (K): C 178.916 178.916 178.668 0.248 RESID 11 (K): CA 60.061 60.061 60.053 0.008 RESID 11 (K): CB 32.691 32.691 31.946 0.745 RESID 11 (K): H 7.559 7.559 8.495 -0.936 RESID 12 (K): N 119.881 119.881 119.310 0.571 RESID 12 (K): HA 4.055 4.055 4.044 0.011 RESID 12 (K): C 179.607 179.607 178.809 0.798 RESID 12 (K): CA 59.430 59.430 59.048 0.382 RESID 12 (K): CB 32.412 32.412 31.711 0.701 RESID 12 (K): H 7.907 7.907 7.832 0.075 RESID 13 (Q): N 119.409 119.409 119.039 0.370 RESID 13 (Q): HA 4.104 4.104 4.020 0.084 RESID 13 (Q): C 178.532 178.532 177.854 0.678 RESID 13 (Q): CA 58.458 58.458 58.728 -0.270 RESID 13 (Q): CB 28.259 28.259 28.676 -0.417 RESID 13 (Q): H 8.338 8.338 7.669 0.669 RESID 14 (A): N 123.211 123.211 122.918 0.293 RESID 14 (A): HA 3.772 3.772 3.864 -0.092 RESID 14 (A): C 178.458 178.458 178.676 -0.218 RESID 14 (A): CA 55.800 55.800 55.426 0.374 RESID 14 (A): CB 18.915 18.915 18.150 0.765 RESID 14 (A): H 8.327 8.327 8.648 -0.321 RESID 15 (L): N 117.307 117.307 120.032 -2.725 RESID 15 (L): HA 4.165 4.165 4.157 0.008 RESID 15 (L): C 179.730 179.730 178.364 1.366 RESID 15 (L): CA 57.941 57.941 57.883 0.058 RESID 15 (L): CB 42.085 42.085 41.068 1.017 RESID 15 (L): H 7.655 7.655 7.499 0.156 RESID 16 (K): N 119.952 119.952 119.785 0.167 RESID 16 (K): HA 4.111 4.111 3.842 0.269 RESID 16 (K): C 179.415 179.415 178.503 0.912 RESID 16 (K): CA 58.944 58.944 59.966 -1.022 RESID 16 (K): CB 31.595 31.595 32.209 -0.614 RESID 16 (K): H 7.367 7.367 7.523 -0.156 RESID 17 (E): N 119.005 119.005 118.762 0.243 RESID 17 (E): HA 3.975 3.975 3.993 -0.018 RESID 17 (E): C 179.079 179.079 179.053 0.026 RESID 17 (E): CA 59.337 59.337 58.890 0.447 RESID 17 (E): CB 28.601 28.601 29.024 -0.423 RESID 17 (E): H 7.980 7.980 8.387 -0.407 RESID 18 (K): N 120.489 120.489 120.647 -0.158 RESID 18 (K): HA 3.783 3.783 4.153 -0.370 RESID 18 (K): C 178.069 178.069 178.820 -0.751 RESID 18 (K): CA 60.251 60.251 59.934 0.317 RESID 18 (K): CB 31.055 31.055 32.483 -1.428 RESID 18 (K): H 8.613 8.613 8.192 0.421 RESID 19 (E): N 119.479 119.479 119.889 -0.410 RESID 19 (E): HA 4.087 4.087 4.107 -0.020 RESID 19 (E): C 179.398 179.398 179.017 0.381 RESID 19 (E): CA 59.448 59.448 59.069 0.379 RESID 19 (E): CB 29.267 29.267 29.303 -0.036 RESID 19 (E): H 7.922 7.922 8.076 -0.154 RESID 20 (L): N 120.554 120.554 120.017 0.537 RESID 20 (L): HA 3.904 3.904 3.878 0.026 RESID 20 (L): C 181.275 181.275 179.144 2.131 RESID 20 (L): CA 57.742 57.742 57.553 0.189 RESID 20 (L): CB 40.112 40.112 40.346 -0.234 RESID 20 (L): H 7.863 7.863 8.685 -0.822 RESID 21 (G): N 109.231 109.231 107.312 1.919 RESID 21 (G): C 174.385 174.385 175.638 -1.253 RESID 21 (G): CA 48.076 48.076 46.988 1.088 RESID 21 (G): H 8.665 8.665 8.559 0.106 RESID 22 (N): N 122.002 122.002 120.654 1.348 RESID 22 (N): HA 4.626 4.626 4.558 0.068 RESID 22 (N): C 177.991 177.991 177.422 0.569 RESID 22 (N): CA 55.520 55.520 55.250 0.270 RESID 22 (N): CB 37.460 37.460 38.722 -1.262 RESID 22 (N): H 9.024 9.024 8.439 0.585 RESID 23 (D): N 121.793 121.793 120.621 1.172 RESID 23 (D): HA 4.415 4.415 4.367 0.048 RESID 23 (D): C 178.140 178.140 177.959 0.181 RESID 23 (D): CA 57.755 57.755 57.358 0.397 RESID 23 (D): CB 40.997 40.997 40.890 0.107 RESID 23 (D): H 8.195 8.195 8.324 -0.129 RESID 24 (A): N 121.170 121.170 121.446 -0.276 RESID 24 (A): HA 4.195 4.195 3.929 0.266 RESID 24 (A): C 179.327 179.327 179.026 0.301 RESID 24 (A): CA 55.091 55.091 54.660 0.431 RESID 24 (A): CB 17.389 17.389 18.434 -1.045 RESID 24 (A): H 7.467 7.467 7.548 -0.081 RESID 25 (Y): N 121.325 121.325 119.447 1.878 RESID 25 (Y): HA 3.831 3.831 3.828 0.003 RESID 25 (Y): C 179.867 179.867 178.158 1.709 RESID 25 (Y): CA 61.572 61.572 61.836 -0.264 RESID 25 (Y): CB 39.214 39.214 38.540 0.674 RESID 25 (Y): H 9.096 9.096 8.447 0.649 RESID 26 (K): N 120.929 120.929 116.989 3.940 RESID 26 (K): HA 3.994 3.994 4.138 -0.144 RESID 26 (K): C 177.839 177.839 177.060 0.779 RESID 26 (K): CA 59.247 59.247 58.241 1.006 RESID 26 (K): CB 32.440 32.440 32.477 -0.037 RESID 26 (K): H 8.366 8.366 8.080 0.286 RESID 27 (K): N 117.106 117.106 117.531 -0.425 RESID 27 (K): HA 4.232 4.232 4.294 -0.062 RESID 27 (K): C 175.324 175.324 175.443 -0.119 RESID 27 (K): CA 56.265 56.265 55.711 0.554 RESID 27 (K): CB 32.526 32.526 32.573 -0.047 RESID 27 (K): H 7.177 7.177 7.366 -0.189 RESID 28 (K): N 113.543 113.543 114.911 -1.368 RESID 28 (K): HA 2.681 2.681 2.751 -0.070 RESID 28 (K): C 174.474 174.474 175.415 -0.941 RESID 28 (K): CA 56.903 56.903 57.541 -0.638 RESID 28 (K): CB 28.111 28.111 30.247 -2.136 RESID 28 (K): H 7.723 7.723 7.356 0.367 RESID 29 (D): N 119.251 119.251 120.535 -1.284 RESID 29 (D): HA 4.797 4.797 4.639 0.158 RESID 29 (D): C 177.042 177.042 176.338 0.704 RESID 29 (D): CA 51.142 51.142 53.514 -2.372 RESID 29 (D): CB 38.331 38.331 39.225 -0.894 RESID 29 (D): H 7.992 7.992 8.060 -0.068 RESID 30 (F): N 120.112 120.112 119.985 0.127 RESID 30 (F): HA 4.255 4.255 4.064 0.191 RESID 30 (F): C 177.308 177.308 177.262 0.046 RESID 30 (F): CA 60.132 60.132 63.110 -2.978 RESID 30 (F): CB 37.682 37.682 38.771 -1.089 RESID 30 (F): H 7.265 7.265 7.687 -0.422 RESID 31 (D): N 119.332 119.332 117.763 1.569 RESID 31 (D): HA 4.466 4.466 4.319 0.147 RESID 31 (D): C 179.221 179.221 178.376 0.845 RESID 31 (D): CA 57.756 57.756 58.301 -0.545 RESID 31 (D): CB 39.998 39.998 40.189 -0.191 RESID 31 (D): H 8.665 8.665 8.848 -0.183 RESID 32 (T): N 118.678 118.678 116.485 2.193 RESID 32 (T): HA 3.793 3.793 4.008 -0.215 RESID 32 (T): C 175.714 175.714 175.772 -0.058 RESID 32 (T): CA 65.831 65.831 66.231 -0.400 RESID 32 (T): CB 67.220 67.220 68.505 -1.285 RESID 32 (T): H 7.344 7.344 7.868 -0.524 RESID 33 (A): N 123.065 123.065 125.961 -2.896 RESID 33 (A): HA 3.894 3.894 3.983 -0.089 RESID 33 (A): C 178.029 178.029 179.034 -1.005 RESID 33 (A): CA 56.260 56.260 55.074 1.186 RESID 33 (A): CB 18.047 18.047 18.145 -0.098 RESID 33 (A): H 8.030 8.030 8.587 -0.557 RESID 34 (L): N 114.841 114.841 118.359 -3.518 RESID 34 (L): HA 3.999 3.999 4.181 -0.182 RESID 34 (L): C 178.161 178.161 179.090 -0.929 RESID 34 (L): CA 58.525 58.525 57.858 0.667 RESID 34 (L): CB 42.114 42.114 41.242 0.872 RESID 34 (L): H 8.137 8.137 8.610 -0.473 RESID 35 (K): N 118.138 118.138 119.748 -1.610 RESID 35 (K): HA 4.054 4.054 3.954 0.100 RESID 35 (K): C 180.071 180.071 178.722 1.349 RESID 35 (K): CA 59.562 59.562 58.921 0.641 RESID 35 (K): CB 31.857 31.857 32.028 -0.171 RESID 35 (K): H 7.282 7.282 7.959 -0.677 RESID 36 (H): N 118.114 118.114 119.908 -1.794 RESID 36 (H): HA 4.476 4.476 4.475 0.001 RESID 36 (H): C 177.998 177.998 178.007 -0.009 RESID 36 (H): CA 59.763 59.763 59.513 0.251 RESID 36 (H): CB 28.203 28.203 29.963 -1.760 RESID 36 (H): H 7.441 7.441 8.027 -0.586 RESID 37 (Y): N 118.564 118.564 120.124 -1.560 RESID 37 (Y): HA 4.526 4.526 4.220 0.306 RESID 37 (Y): C 178.102 178.102 178.093 0.009 RESID 37 (Y): CA 58.850 58.850 59.815 -0.965 RESID 37 (Y): CB 37.550 37.550 37.342 0.208 RESID 37 (Y): H 8.687 8.687 8.783 -0.096 RESID 38 (D): N 119.837 119.837 119.022 0.815 RESID 38 (D): HA 4.466 4.466 4.409 0.057 RESID 38 (D): C 178.674 178.674 178.578 0.096 RESID 38 (D): CA 57.648 57.648 57.354 0.294 RESID 38 (D): CB 40.916 40.916 40.902 0.014 RESID 38 (D): H 8.889 8.889 8.321 0.568 RESID 39 (K): N 120.361 120.361 119.955 0.406 RESID 39 (K): HA 4.135 4.135 4.051 0.084 RESID 39 (K): C 178.441 178.441 178.682 -0.241 RESID 39 (K): CA 58.144 58.144 58.667 -0.523 RESID 39 (K): CB 31.169 31.169 32.041 -0.872 RESID 39 (K): H 7.491 7.491 7.916 -0.425 RESID 40 (A): N 121.644 121.644 121.126 0.518 RESID 40 (A): HA 3.651 3.651 3.789 -0.138 RESID 40 (A): C 177.643 177.643 178.955 -1.312 RESID 40 (A): CA 55.836 55.836 55.330 0.506 RESID 40 (A): CB 16.420 16.420 17.846 -1.425 RESID 40 (A): H 8.268 8.268 8.652 -0.384 RESID 41 (K): N 116.080 116.080 119.169 -3.089 RESID 41 (K): HA 4.185 4.185 4.387 -0.202 RESID 41 (K): C 177.820 177.820 178.100 -0.280 RESID 41 (K): CA 58.598 58.598 58.898 -0.300 RESID 41 (K): CB 32.158 32.158 32.643 -0.485 RESID 41 (K): H 7.843 7.843 7.781 0.062 RESID 42 (E): N 117.455 117.455 118.139 -0.684 RESID 42 (E): HA 3.964 3.964 4.204 -0.240 RESID 42 (E): C 179.200 179.200 178.953 0.247 RESID 42 (E): CA 58.659 58.659 58.278 0.382 RESID 42 (E): CB 30.102 30.102 29.510 0.592 RESID 42 (E): H 7.648 7.648 7.820 -0.172 RESID 43 (L): N 118.635 118.635 119.127 -0.492 RESID 43 (L): HA 4.155 4.155 4.166 -0.011 RESID 43 (L): C 177.325 177.325 177.292 0.033 RESID 43 (L): CA 56.839 56.839 57.134 -0.295 RESID 43 (L): CB 43.710 43.710 42.836 0.874 RESID 43 (L): H 7.896 7.896 7.838 0.058 RESID 44 (D): N 115.803 115.803 116.352 -0.549 RESID 44 (D): HA 5.126 5.126 5.009 0.117 RESID 44 (D): C 173.760 173.760 175.235 -1.475 RESID 44 (D): CA 51.218 51.218 51.539 -0.321 RESID 44 (D): CB 41.574 41.574 42.522 -0.948 RESID 44 (D): H 8.135 8.135 8.249 -0.114 RESID 45 (P): HA 4.942 4.942 4.606 0.336 RESID 45 (P): C 177.821 177.821 176.484 1.337 RESID 45 (P): CA 64.370 64.370 63.992 0.378 RESID 45 (P): CB 32.727 32.727 32.179 0.548 RESID 46 (T): N 107.971 107.971 107.220 0.751 RESID 46 (T): HA 4.294 4.294 4.225 0.069 RESID 46 (T): C 172.614 172.614 174.566 -1.952 RESID 46 (T): CA 61.468 61.468 62.521 -1.053 RESID 46 (T): CB 69.093 69.093 69.008 0.085 RESID 46 (T): H 7.774 7.774 7.546 0.228 RESID 47 (N): N 119.032 119.032 122.333 -3.301 RESID 47 (N): HA 4.697 4.697 4.710 -0.013 RESID 47 (N): C 176.334 176.334 175.920 0.414 RESID 47 (N): CA 51.636 51.636 51.591 0.045 RESID 47 (N): CB 39.596 39.596 38.218 1.378 RESID 47 (N): H 6.934 6.934 7.784 -0.850 RESID 48 (M): N 126.118 126.118 124.249 1.869 RESID 48 (M): HA 3.894 3.894 4.098 -0.204 RESID 48 (M): C 176.775 176.775 177.029 -0.254 RESID 48 (M): CA 58.860 58.860 59.842 -0.982 RESID 48 (M): CB 33.061 33.061 32.223 0.838 RESID 48 (M): H 9.810 9.810 7.796 2.014 RESID 49 (T): N 115.234 115.234 117.267 -2.033 RESID 49 (T): HA 4.011 4.011 3.892 0.119 RESID 49 (T): C 176.164 176.164 176.884 -0.720 RESID 49 (T): CA 64.980 64.980 65.896 -0.916 RESID 49 (T): CB 68.242 68.242 68.392 -0.150 RESID 49 (T): H 8.090 8.090 7.562 0.528 RESID 50 (Y): N 120.071 120.071 119.640 0.431 RESID 50 (Y): HA 4.486 4.486 4.173 0.313 RESID 50 (Y): C 177.042 177.042 177.907 -0.865 RESID 50 (Y): CA 58.458 58.458 59.694 -1.236 RESID 50 (Y): CB 35.984 35.984 36.909 -0.925 RESID 50 (Y): H 6.527 6.527 7.642 -1.115 RESID 51 (I): N 117.326 117.326 119.534 -2.208 RESID 51 (I): HA 4.126 4.126 3.728 0.398 RESID 51 (I): C 179.150 179.150 177.831 1.319 RESID 51 (I): CA 64.224 64.224 64.838 -0.614 RESID 51 (I): CB 38.432 38.432 37.696 0.736 RESID 51 (I): H 7.199 7.199 7.278 -0.079 RESID 52 (T): N 113.374 113.374 114.071 -0.697 RESID 52 (T): HA 3.858 3.858 3.911 -0.053 RESID 52 (T): C 177.878 177.878 176.784 1.094 RESID 52 (T): CA 65.977 65.977 66.045 -0.068 RESID 52 (T): CB 67.512 67.512 68.377 -0.865 RESID 52 (T): H 8.208 8.208 8.477 -0.269 RESID 53 (N): N 121.924 121.924 120.134 1.790 RESID 53 (N): HA 4.165 4.165 4.131 0.034 RESID 53 (N): C 177.323 177.323 177.273 0.050 RESID 53 (N): CA 56.151 56.151 55.721 0.430 RESID 53 (N): CB 35.884 35.884 37.685 -1.801 RESID 53 (N): H 8.241 8.241 7.931 0.310 RESID 54 (Q): N 117.889 117.889 120.040 -2.151 RESID 54 (Q): HA 3.934 3.934 4.043 -0.109 RESID 54 (Q): C 178.282 178.282 178.321 -0.039 RESID 54 (Q): CA 59.963 59.963 59.213 0.750 RESID 54 (Q): CB 29.591 29.591 28.764 0.827 RESID 54 (Q): H 7.182 7.182 7.823 -0.641 RESID 55 (A): N 120.928 120.928 121.286 -0.358 RESID 55 (A): HA 4.114 4.114 4.236 -0.122 RESID 55 (A): C 179.380 179.380 180.002 -0.622 RESID 55 (A): CA 55.950 55.950 54.910 1.040 RESID 55 (A): CB 19.430 19.430 18.256 1.174 RESID 55 (A): H 8.342 8.342 8.283 0.059 RESID 56 (A): N 120.262 120.262 120.774 -0.512 RESID 56 (A): HA 3.994 3.994 4.180 -0.186 RESID 56 (A): C 179.699 179.699 179.421 0.278 RESID 56 (A): CA 55.448 55.448 54.780 0.668 RESID 56 (A): CB 17.911 17.911 18.445 -0.534 RESID 56 (A): H 8.054 8.054 7.766 0.288 RESID 57 (V): N 117.872 117.872 119.244 -1.372 RESID 57 (V): HA 3.372 3.372 3.898 -0.526 RESID 57 (V): C 177.644 177.644 178.071 -0.427 RESID 57 (V): CA 67.187 67.187 66.568 0.619 RESID 57 (V): CB 30.667 30.667 31.965 -1.298 RESID 57 (V): H 7.432 7.432 7.680 -0.248 RESID 58 (Y): N 116.392 116.392 118.877 -2.485 RESID 58 (Y): HA 3.954 3.954 4.107 -0.153 RESID 58 (Y): C 177.325 177.325 177.957 -0.632 RESID 58 (Y): CA 64.370 64.370 61.909 2.461 RESID 58 (Y): CB 37.190 37.190 37.828 -0.638 RESID 58 (Y): H 7.658 7.658 7.933 -0.275 RESID 59 (F): N 120.039 120.039 118.939 1.100 RESID 59 (F): HA 3.813 3.813 3.963 -0.150 RESID 59 (F): C 178.548 178.548 176.509 2.039 RESID 59 (F): CA 62.070 62.070 62.118 -0.049 RESID 59 (F): CB 38.693 38.693 39.326 -0.633 RESID 59 (F): H 8.591 8.591 8.043 0.548 RESID 60 (E): N 121.020 121.020 116.678 4.342 RESID 60 (E): HA 4.034 4.034 3.987 0.047 RESID 60 (E): C 178.836 178.836 177.492 1.344 RESID 60 (E): CA 58.890 58.890 58.003 0.887 RESID 60 (E): CB 28.860 28.860 28.699 0.161 RESID 60 (E): H 8.085 8.085 7.729 0.356 RESID 61 (K): N 115.767 115.767 116.943 -1.176 RESID 61 (K): HA 4.074 4.074 4.088 -0.014 RESID 61 (K): C 176.582 176.582 177.509 -0.927 RESID 61 (K): CA 57.154 57.154 56.814 0.340 RESID 61 (K): CB 32.774 32.774 32.998 -0.225 RESID 61 (K): H 7.675 7.675 7.963 -0.288 RESID 62 (G): N 107.292 107.292 107.266 0.026 RESID 62 (G): C 172.915 172.915 173.910 -0.995 RESID 62 (G): CA 44.512 44.512 44.505 0.007 RESID 62 (G): H 7.488 7.488 7.544 -0.056 RESID 63 (D): N 120.929 120.929 123.377 -2.448 RESID 63 (D): HA 4.696 4.696 4.752 -0.056 RESID 63 (D): C 175.962 175.962 176.027 -0.065 RESID 63 (D): CA 50.920 50.920 53.200 -2.280 RESID 63 (D): CB 39.482 39.482 39.759 -0.277 RESID 63 (D): H 7.865 7.865 8.053 -0.188 RESID 64 (Y): N 122.072 122.072 121.659 0.413 RESID 64 (Y): HA 3.974 3.974 4.075 -0.101 RESID 64 (Y): C 177.839 177.839 177.490 0.349 RESID 64 (Y): CA 60.908 60.908 61.939 -1.031 RESID 64 (Y): CB 36.905 36.905 37.928 -1.023 RESID 64 (Y): H 7.103 7.103 7.237 -0.134 RESID 65 (N): N 118.456 118.456 116.384 2.072 RESID 65 (N): HA 4.315 4.315 4.227 0.088 RESID 65 (N): C 177.432 177.432 177.240 0.192 RESID 65 (N): CA 56.990 56.990 56.397 0.593 RESID 65 (N): CB 38.213 38.213 38.098 0.115 RESID 65 (N): H 8.742 8.742 8.818 -0.076 RESID 66 (K): N 121.459 121.459 119.961 1.498 RESID 66 (K): HA 3.884 3.884 3.914 -0.030 RESID 66 (K): C 178.193 178.193 178.117 0.076 RESID 66 (K): CA 57.756 57.756 58.211 -0.455 RESID 66 (K): CB 31.757 31.757 31.453 0.304 RESID 66 (K): H 7.619 7.619 7.707 -0.088 RESID 67 (C): N 116.063 116.063 119.048 -2.985 RESID 67 (C): HA 4.034 4.034 4.191 -0.157 RESID 67 (C): C 176.346 176.346 176.680 -0.334 RESID 67 (C): CA 62.672 62.672 63.251 -0.579 RESID 67 (C): CB 26.239 26.239 27.545 -1.306 RESID 67 (C): H 7.860 7.860 7.912 -0.052 RESID 68 (R): N 118.942 118.942 120.321 -1.379 RESID 68 (R): HA 4.183 4.183 3.807 0.376 RESID 68 (R): C 177.441 177.441 178.290 -0.849 RESID 68 (R): CA 59.337 59.337 58.840 0.497 RESID 68 (R): CB 29.733 29.733 29.162 0.571 RESID 68 (R): H 8.257 8.257 8.088 0.169 RESID 69 (E): N 119.700 119.700 119.845 -0.145 RESID 69 (E): HA 3.994 3.994 3.980 0.014 RESID 69 (E): C 180.035 180.035 179.263 0.772 RESID 69 (E): CA 59.261 59.261 59.188 0.073 RESID 69 (E): CB 29.764 29.764 28.999 0.765 RESID 69 (E): H 7.974 7.974 7.904 0.070 RESID 70 (L): N 119.268 119.268 118.705 0.563 RESID 70 (L): HA 4.104 4.104 4.057 0.047 RESID 70 (L): C 179.038 179.038 178.845 0.193 RESID 70 (L): CA 57.555 57.555 57.498 0.056 RESID 70 (L): CB 42.105 42.105 41.966 0.139 RESID 70 (L): H 8.078 8.078 8.289 -0.211 RESID 71 (C): N 118.150 118.150 119.627 -1.477 RESID 71 (C): HA 3.904 3.904 3.888 0.016 RESID 71 (C): C 176.670 176.670 176.663 0.007 RESID 71 (C): CA 65.758 65.758 65.193 0.565 RESID 71 (C): CB 28.359 28.359 27.009 1.350 RESID 71 (C): H 8.525 8.525 8.075 0.450 RESID 72 (E): N 118.476 118.476 119.613 -1.137 RESID 72 (E): HA 3.934 3.934 3.807 0.127 RESID 72 (E): C 179.660 179.660 178.506 1.154 RESID 72 (E): CA 60.351 60.351 59.384 0.967 RESID 72 (E): CB 29.563 29.563 29.276 0.287 RESID 72 (E): H 8.300 8.300 7.809 0.491 RESID 73 (K): N 120.889 120.889 120.473 0.416 RESID 73 (K): HA 4.205 4.205 4.050 0.155 RESID 73 (K): C 178.193 178.193 178.519 -0.326 RESID 73 (K): CA 58.232 58.232 59.083 -0.851 RESID 73 (K): CB 31.369 31.369 32.112 -0.743 RESID 73 (K): H 7.705 7.705 7.371 0.334 RESID 74 (A): N 121.229 121.229 122.417 -1.188 RESID 74 (A): HA 3.914 3.914 4.003 -0.089 RESID 74 (A): C 179.242 179.242 179.542 -0.300 RESID 74 (A): CA 55.135 55.135 55.173 -0.038 RESID 74 (A): CB 18.527 18.527 18.405 0.122 RESID 74 (A): H 8.790 8.790 8.407 0.383 RESID 75 (I): N 118.494 118.494 119.423 -0.929 RESID 75 (I): HA 3.312 3.312 3.637 -0.325 RESID 75 (I): C 176.836 176.836 178.128 -1.292 RESID 75 (I): CA 66.184 66.184 65.100 1.084 RESID 75 (I): CB 38.392 38.392 37.580 0.812 RESID 75 (I): H 8.043 8.043 8.587 -0.544 RESID 76 (E): N 119.775 119.775 120.720 -0.945 RESID 76 (E): HA 4.044 4.044 3.987 0.057 RESID 76 (E): C 179.716 179.716 178.941 0.775 RESID 76 (E): CA 59.986 59.986 59.399 0.587 RESID 76 (E): CB 29.664 29.664 29.215 0.449 RESID 76 (E): H 7.515 7.515 7.903 -0.388 RESID 77 (V): N 120.392 120.392 119.678 0.714 RESID 77 (V): HA 3.743 3.743 3.658 0.085 RESID 77 (V): C 179.291 179.291 178.273 1.018 RESID 77 (V): CA 66.413 66.413 67.038 -0.625 RESID 77 (V): CB 32.432 32.432 31.559 0.873 RESID 77 (V): H 8.211 8.211 8.398 -0.187 RESID 78 (G): N 109.996 109.996 106.972 3.024 RESID 78 (G): C 176.722 176.722 175.945 0.777 RESID 78 (G): CA 48.073 48.073 47.068 1.005 RESID 78 (G): H 9.230 9.230 8.681 0.549 RESID 79 (R): N 121.556 121.556 122.407 -0.851 RESID 79 (R): HA 4.185 4.185 4.051 0.134 RESID 79 (R): C 180.549 180.549 177.913 2.636 RESID 79 (R): CA 59.337 59.337 59.468 -0.131 RESID 79 (R): CB 29.764 29.764 30.370 -0.606 RESID 79 (R): H 8.932 8.932 8.621 0.311 RESID 80 (E): N 119.918 119.918 119.610 0.308 RESID 80 (E): HA 4.155 4.155 4.118 0.037 RESID 80 (E): C 177.361 177.361 178.182 -0.821 RESID 80 (E): CA 59.103 59.103 59.265 -0.162 RESID 80 (E): CB 29.867 29.867 29.581 0.286 RESID 80 (E): H 7.995 7.995 8.039 -0.044 RESID 81 (N): N 114.100 114.100 116.184 -2.084 RESID 81 (N): HA 4.827 4.827 4.657 0.170 RESID 81 (N): C 173.323 173.323 174.476 -1.153 RESID 81 (N): CA 53.843 53.843 52.591 1.252 RESID 81 (N): CB 39.797 39.797 38.392 1.405 RESID 81 (N): H 7.745 7.745 7.952 -0.207 RESID 82 (R): N 116.935 116.935 113.992 2.943 RESID 82 (R): HA 4.040 4.040 3.970 0.070 RESID 82 (R): C 175.855 175.855 175.272 0.583 RESID 82 (R): CA 57.010 57.010 56.646 0.364 RESID 82 (R): CB 26.741 26.741 26.698 0.042 RESID 82 (R): H 7.844 7.844 7.507 0.337 RESID 83 (E): N 118.693 118.693 119.437 -0.744 RESID 83 (E): HA 4.152 4.152 4.309 -0.157 RESID 83 (E): C 175.359 175.359 176.037 -0.678 RESID 83 (E): CA 56.058 56.058 55.221 0.836 RESID 83 (E): CB 30.757 30.757 30.897 -0.140 RESID 83 (E): H 8.500 8.500 8.118 0.382 RESID 84 (D): N 122.634 122.634 121.928 0.706 RESID 84 (D): HA 4.413 4.413 4.275 0.138 RESID 84 (D): C 178.282 178.282 177.424 0.858 RESID 84 (D): CA 55.170 55.170 54.995 0.175 RESID 84 (D): CB 42.922 42.922 40.846 2.076 RESID 84 (D): H 8.688 8.688 8.517 0.171 RESID 85 (Y): N 126.492 126.492 124.937 1.555 RESID 85 (Y): HA 4.319 4.319 4.284 0.035 RESID 85 (Y): C 177.239 177.239 176.749 0.490 RESID 85 (Y): CA 60.059 60.059 58.535 1.524 RESID 85 (Y): CB 37.482 37.482 37.557 -0.075 RESID 85 (Y): H 8.028 8.028 8.064 -0.036 RESID 86 (R): N 121.266 121.266 119.752 1.514 RESID 86 (R): HA 3.659 3.659 4.262 -0.603 RESID 86 (R): C 180.383 180.383 179.119 1.264 RESID 86 (R): CA 59.255 59.255 59.393 -0.138 RESID 86 (R): CB 29.453 29.453 29.348 0.105 RESID 86 (R): H 8.143 8.143 7.617 0.526 RESID 87 (Q): N 117.112 117.112 119.679 -2.567 RESID 87 (Q): HA 4.200 4.200 4.139 0.061 RESID 87 (Q): C 179.575 179.575 178.225 1.350 RESID 87 (Q): CA 57.661 57.661 58.363 -0.702 RESID 87 (Q): CB 28.787 28.787 28.145 0.642 RESID 87 (Q): H 7.778 7.778 7.945 -0.167 RESID 88 (I): N 121.842 121.842 121.084 0.758 RESID 88 (I): HA 3.446 3.446 3.589 -0.143 RESID 88 (I): C 178.069 178.069 178.074 -0.005 RESID 88 (I): CA 64.830 64.830 65.456 -0.626 RESID 88 (I): CB 36.994 36.994 37.742 -0.748 RESID 88 (I): H 7.240 7.240 7.598 -0.358 RESID 89 (A): N 120.560 120.560 122.250 -1.690 RESID 89 (A): HA 4.355 4.355 4.387 -0.032 RESID 89 (A): C 182.001 182.001 180.122 1.879 RESID 89 (A): CA 56.408 56.408 55.649 0.759 RESID 89 (A): CB 20.312 20.312 18.450 1.863 RESID 89 (A): H 8.583 8.583 8.760 -0.177 RESID 90 (K): N 120.302 120.302 118.773 1.529 RESID 90 (K): HA 4.165 4.165 4.125 0.040 RESID 90 (K): C 178.884 178.884 178.731 0.153 RESID 90 (K): CA 59.523 59.523 57.921 1.602 RESID 90 (K): CB 32.805 32.805 31.599 1.206 RESID 90 (K): H 7.604 7.604 7.720 -0.116 RESID 91 (A): N 124.336 124.336 123.666 0.670 RESID 91 (A): HA 4.183 4.183 4.105 0.078 RESID 91 (A): C 179.770 179.770 179.590 0.180 RESID 91 (A): CA 55.520 55.520 54.911 0.609 RESID 91 (A): CB 17.816 17.816 18.083 -0.267 RESID 91 (A): H 7.595 7.595 8.360 -0.765 RESID 92 (Y): N 115.829 115.829 119.290 -3.461 RESID 92 (Y): HA 4.571 4.571 4.153 0.418 RESID 92 (Y): C 178.689 178.689 178.226 0.463 RESID 92 (Y): CA 61.813 61.813 61.669 0.144 RESID 92 (Y): CB 38.578 38.578 37.830 0.748 RESID 92 (Y): H 7.915 7.915 8.534 -0.619 RESID 93 (A): N 120.944 120.944 121.421 -0.477 RESID 93 (A): HA 4.185 4.185 4.267 -0.082 RESID 93 (A): C 178.416 178.416 179.630 -1.214 RESID 93 (A): CA 55.950 55.950 55.242 0.708 RESID 93 (A): CB 18.002 18.002 18.353 -0.351 RESID 93 (A): H 8.221 8.221 8.775 -0.554 RESID 94 (R): N 119.009 119.009 118.533 0.476 RESID 94 (R): HA 4.047 4.047 3.995 0.052 RESID 94 (R): C 179.238 179.238 178.850 0.388 RESID 94 (R): CA 59.223 59.223 59.395 -0.172 RESID 94 (R): CB 27.950 27.950 30.193 -2.243 RESID 94 (R): H 7.999 7.999 7.795 0.204 RESID 95 (I): N 120.696 120.696 121.094 -0.398 RESID 95 (I): HA 3.370 3.370 3.629 -0.259 RESID 95 (I): C 180.301 180.301 178.851 1.450 RESID 95 (I): CA 66.708 66.708 64.992 1.716 RESID 95 (I): CB 37.811 37.811 37.492 0.319 RESID 95 (I): H 7.833 7.833 8.614 -0.781 RESID 96 (G): N 108.871 108.871 107.529 1.342 RESID 96 (G): C 174.651 174.651 175.856 -1.205 RESID 96 (G): CA 48.910 48.910 47.222 1.688 RESID 96 (G): H 8.647 8.647 8.891 -0.244 RESID 97 (N): N 120.231 120.231 121.480 -1.249 RESID 97 (N): HA 4.859 4.859 4.971 -0.112 RESID 97 (N): C 178.056 178.056 178.212 -0.156 RESID 97 (N): CA 55.334 55.334 56.556 -1.222 RESID 97 (N): CB 37.739 37.739 39.112 -1.373 RESID 97 (N): H 9.392 9.392 8.644 0.748 RESID 98 (S): N 119.411 119.411 118.171 1.240 RESID 98 (S): HA 3.983 3.983 4.401 -0.418 RESID 98 (S): C 174.046 174.046 176.792 -2.746 RESID 98 (S): CA 62.700 62.700 62.213 0.487 RESID 98 (S): CB 62.675 62.675 62.873 -0.198 RESID 98 (S): H 8.485 8.485 8.727 -0.242 RESID 99 (Y): N 121.027 121.027 122.392 -1.365 RESID 99 (Y): HA 4.385 4.385 4.454 -0.069 RESID 99 (Y): C 178.606 178.606 178.232 0.374 RESID 99 (Y): CA 62.037 62.037 60.602 1.435 RESID 99 (Y): CB 37.277 37.277 37.627 -0.350 RESID 99 (Y): H 7.370 7.370 7.749 -0.379 RESID 100 (F): N 123.698 123.698 120.525 3.173 RESID 100 (F): HA 3.635 3.635 3.892 -0.257 RESID 100 (F): C 179.898 179.898 176.898 3.000 RESID 100 (F): CA 62.062 62.062 61.795 0.267 RESID 100 (F): CB 40.139 40.139 39.454 0.685 RESID 100 (F): H 9.013 9.013 8.807 0.206 RESID 101 (K): N 118.902 118.902 117.481 1.421 RESID 101 (K): HA 4.105 4.105 3.863 0.242 RESID 101 (K): C 177.609 177.609 177.886 -0.277 RESID 101 (K): CA 57.734 57.734 57.656 0.078 RESID 101 (K): CB 31.574 31.574 31.540 0.034 RESID 101 (K): H 8.164 8.164 8.207 -0.043 RESID 102 (E): N 115.711 115.711 117.928 -2.217 RESID 102 (E): HA 4.272 4.272 4.092 0.180 RESID 102 (E): C 174.433 174.433 176.322 -1.889 RESID 102 (E): CA 56.337 56.337 56.103 0.234 RESID 102 (E): CB 31.222 31.222 29.873 1.349 RESID 102 (E): H 6.833 6.833 7.408 -0.575 RESID 103 (E): N 112.620 112.620 116.304 -3.684 RESID 103 (E): HA 2.649 2.649 3.209 -0.560 RESID 103 (E): C 174.956 174.956 174.550 0.406 RESID 103 (E): CA 57.082 57.082 57.186 -0.104 RESID 103 (E): CB 26.081 26.081 28.418 -2.337 RESID 103 (E): H 7.640 7.640 7.624 0.016 RESID 104 (K): N 121.427 121.427 120.554 0.873 RESID 104 (K): HA 4.468 4.468 4.433 0.035 RESID 104 (K): C 177.520 177.520 176.041 1.479 RESID 104 (K): CA 53.824 53.824 54.663 -0.839 RESID 104 (K): CB 30.922 30.922 31.219 -0.297 RESID 104 (K): H 7.772 7.772 8.200 -0.428 RESID 105 (Y): N 117.967 117.967 119.964 -1.997 RESID 105 (Y): HA 3.947 3.947 4.223 -0.276 RESID 105 (Y): C 177.255 177.255 177.833 -0.578 RESID 105 (Y): CA 62.596 62.596 61.655 0.941 RESID 105 (Y): CB 38.484 38.484 38.012 0.472 RESID 105 (Y): H 6.795 6.795 7.502 -0.707 RESID 106 (K): N 119.458 119.458 119.403 0.055 RESID 106 (K): HA 3.975 3.975 3.954 0.021 RESID 106 (K): C 179.224 179.224 178.725 0.499 RESID 106 (K): CA 60.318 60.318 59.801 0.517 RESID 106 (K): CB 31.858 31.858 31.693 0.165 RESID 106 (K): H 8.743 8.743 8.423 0.320 RESID 107 (D): N 119.634 119.634 119.101 0.533 RESID 107 (D): HA 4.195 4.195 4.344 -0.149 RESID 107 (D): C 177.520 177.520 177.830 -0.310 RESID 107 (D): CA 57.196 57.196 56.419 0.777 RESID 107 (D): CB 39.787 39.787 40.152 -0.365 RESID 107 (D): H 7.483 7.483 7.496 -0.013 RESID 108 (A): N 120.467 120.467 124.058 -3.591 RESID 108 (A): HA 4.053 4.053 4.009 0.044 RESID 108 (A): C 177.963 177.963 178.959 -0.996 RESID 108 (A): CA 56.058 56.058 55.334 0.724 RESID 108 (A): CB 17.795 17.795 18.613 -0.818 RESID 108 (A): H 8.039 8.039 8.197 -0.158 RESID 109 (I): N 116.973 116.973 117.392 -0.419 RESID 109 (I): HA 3.882 3.882 4.002 -0.120 RESID 109 (I): C 177.475 177.475 177.804 -0.329 RESID 109 (I): CA 65.947 65.947 64.675 1.272 RESID 109 (I): CB 39.394 39.394 36.704 2.690 RESID 109 (I): H 8.305 8.305 8.285 0.020 RESID 110 (H): N 119.014 119.014 121.438 -2.424 RESID 110 (H): HA 4.232 4.232 4.056 0.176 RESID 110 (H): C 178.494 178.494 177.288 1.206 RESID 110 (H): CA 59.968 59.968 60.450 -0.482 RESID 110 (H): CB 29.898 29.898 29.657 0.241 RESID 110 (H): H 7.644 7.644 7.561 0.083 RESID 111 (F): N 116.069 116.069 117.140 -1.071 RESID 111 (F): HA 3.947 3.947 4.280 -0.333 RESID 111 (F): C 178.919 178.919 177.967 0.952 RESID 111 (F): CA 63.889 63.889 61.270 2.619 RESID 111 (F): CB 38.742 38.742 38.794 -0.052 RESID 111 (F): H 7.731 7.731 7.975 -0.244 RESID 112 (Y): N 122.350 122.350 120.978 1.372 RESID 112 (Y): HA 4.592 4.592 4.134 0.458 RESID 112 (Y): C 178.759 178.759 178.079 0.680 RESID 112 (Y): CA 58.696 58.696 60.909 -2.213 RESID 112 (Y): CB 36.262 36.262 37.487 -1.225 RESID 112 (Y): H 9.586 9.586 8.593 0.993 RESID 113 (N): N 118.773 118.773 116.628 2.145 RESID 113 (N): HA 4.536 4.536 4.393 0.143 RESID 113 (N): C 179.016 179.016 177.712 1.304 RESID 113 (N): CA 56.710 56.710 55.938 0.772 RESID 113 (N): CB 37.532 37.532 38.238 -0.706 RESID 113 (N): H 8.939 8.939 8.290 0.649 RESID 114 (K): N 121.153 121.153 118.537 2.616 RESID 114 (K): HA 3.761 3.761 3.781 -0.020 RESID 114 (K): C 178.601 178.601 177.806 0.795 RESID 114 (K): CA 59.409 59.409 58.812 0.597 RESID 114 (K): CB 30.541 30.541 31.455 -0.914 RESID 114 (K): H 7.343 7.343 7.465 -0.122 RESID 115 (S): N 112.124 112.124 116.153 -4.029 RESID 115 (S): HA 4.208 4.208 4.310 -0.102 RESID 115 (S): C 176.635 176.635 176.173 0.462 RESID 115 (S): CA 62.616 62.616 61.638 0.978 RESID 115 (S): CB 63.713 63.713 63.029 0.685 RESID 115 (S): H 8.017 8.017 7.792 0.225 RESID 116 (L): N 117.778 117.778 120.840 -3.062 RESID 116 (L): HA 4.151 4.151 4.039 0.112 RESID 116 (L): C 178.034 178.034 178.783 -0.749 RESID 116 (L): CA 57.010 57.010 57.171 -0.161 RESID 116 (L): CB 42.114 42.114 40.651 1.464 RESID 116 (L): H 8.741 8.741 8.332 0.409 RESID 117 (A): N 119.035 119.035 120.525 -1.490 RESID 117 (A): HA 4.049 4.049 4.069 -0.020 RESID 117 (A): C 179.291 179.291 179.322 -0.031 RESID 117 (A): CA 54.031 54.031 54.379 -0.348 RESID 117 (A): CB 18.189 18.189 18.494 -0.305 RESID 117 (A): H 7.657 7.657 7.578 0.079 RESID 118 (E): N 116.735 116.735 117.516 -0.781 RESID 118 (E): HA 4.352 4.352 4.233 0.119 RESID 118 (E): C 176.847 176.847 177.097 -0.250 RESID 118 (E): CA 57.641 57.641 57.595 0.046 RESID 118 (E): CB 30.395 30.395 31.222 -0.827 RESID 118 (E): H 7.318 7.318 7.696 -0.378 RESID 119 (H): N 117.007 117.007 119.127 -2.120 RESID 119 (H): HA 4.792 4.792 4.831 -0.039 RESID 119 (H): C 172.886 172.886 173.525 -0.639 RESID 119 (H): CA 55.779 55.779 54.817 0.962 RESID 119 (H): CB 33.689 33.689 31.739 1.950 RESID 119 (H): H 8.399 8.399 8.613 -0.214 RESID 120 (R): N 130.659 130.659 128.757 1.902 RESID 120 (R): HA 4.152 4.152 4.198 -0.046 RESID 120 (R): C 175.063 175.063 174.708 0.355 RESID 120 (R): CA 57.827 57.827 57.237 0.590 RESID 120 (R): CB 29.737 29.737 30.670 -0.933 RESID 120 (R): H 8.806 8.806 8.606 0.200 RESID 121 (T): N 113.999 113.999 117.430 -3.431 RESID 121 (T): HA 4.787 4.787 4.642 0.145 RESID 121 (T): C 173.217 173.217 173.050 0.167 RESID 121 (T): CA 57.638 57.638 59.032 -1.394 RESID 121 (T): CB 70.679 70.679 69.869 0.810 RESID 121 (T): H 6.599 6.599 7.798 -1.199 RESID 122 (P): HA 4.256 4.256 4.117 0.139 RESID 122 (P): CA 64.809 64.809 65.601 -0.792 RESID 122 (P): CB 31.760 31.760 31.521 0.239 RESID 123 (D): N 115.898 115.898 117.412 -1.514 RESID 123 (D): HA 4.292 4.292 4.373 -0.081 RESID 123 (D): C 178.477 178.477 178.482 -0.005 RESID 123 (D): CA 56.844 56.844 56.966 -0.122 RESID 123 (D): CB 40.159 40.159 39.559 0.599 RESID 123 (D): H 8.642 8.642 8.894 -0.252 RESID 124 (V): N 119.650 119.650 120.121 -0.471 RESID 124 (V): HA 3.332 3.332 3.572 -0.240 RESID 124 (V): C 177.166 177.166 177.735 -0.569 RESID 124 (V): CA 66.133 66.133 64.995 1.139 RESID 124 (V): CB 31.129 31.129 31.258 -0.129 RESID 124 (V): H 7.045 7.045 7.297 -0.252 RESID 125 (L): N 121.626 121.626 121.692 -0.066 RESID 125 (L): HA 3.927 3.927 3.878 0.049 RESID 125 (L): C 178.548 178.548 178.051 0.497 RESID 125 (L): CA 58.671 58.671 58.449 0.222 RESID 125 (L): CB 41.866 41.866 41.747 0.119 RESID 125 (L): H 7.547 7.547 8.204 -0.657 RESID 126 (K): N 117.377 117.377 119.179 -1.802 RESID 126 (K): HA 4.014 4.014 3.872 0.142 RESID 126 (K): C 179.345 179.345 178.796 0.549 RESID 126 (K): CA 59.462 59.462 59.413 0.049 RESID 126 (K): CB 32.367 32.367 32.156 0.211 RESID 126 (K): H 7.795 7.795 8.156 -0.361 RESID 127 (K): N 119.985 119.985 119.013 0.972 RESID 127 (K): HA 3.903 3.903 3.746 0.157 RESID 127 (K): C 177.910 177.910 178.009 -0.099 RESID 127 (K): CA 58.127 58.127 58.679 -0.553 RESID 127 (K): CB 31.595 31.595 31.267 0.328 RESID 127 (K): H 7.342 7.342 7.886 -0.544 RESID 128 (C): N 119.772 119.772 118.774 0.998 RESID 128 (C): HA 4.071 4.071 4.062 0.009 RESID 128 (C): C 176.718 176.718 176.819 -0.101 RESID 128 (C): CA 63.133 63.133 61.975 1.158 RESID 128 (C): CB 26.288 26.288 26.309 -0.021 RESID 128 (C): H 8.271 8.271 8.100 0.171 RESID 129 (Q): N 117.454 117.454 119.101 -1.647 RESID 129 (Q): HA 4.163 4.163 3.959 0.204 RESID 129 (Q): C 179.492 179.492 178.118 1.374 RESID 129 (Q): CA 59.037 59.037 59.005 0.032 RESID 129 (Q): CB 28.057 28.057 28.501 -0.444 RESID 129 (Q): H 8.277 8.277 7.865 0.412 RESID 130 (Q): N 120.672 120.672 120.350 0.322 RESID 130 (Q): HA 4.124 4.124 4.068 0.056 RESID 130 (Q): C 178.388 178.388 178.277 0.111 RESID 130 (Q): CA 59.130 59.130 58.544 0.586 RESID 130 (Q): CB 28.336 28.336 28.257 0.079 RESID 130 (Q): H 8.209 8.209 7.872 0.337 RESID 131 (A): N 121.550 121.550 120.752 0.798 RESID 131 (A): HA 4.022 4.022 4.117 -0.095 RESID 131 (A): C 178.280 178.280 179.206 -0.926 RESID 131 (A): CA 55.499 55.499 55.745 -0.246 RESID 131 (A): CB 18.589 18.589 18.695 -0.106 RESID 131 (A): H 8.488 8.488 8.803 -0.315 RESID 132 (E): N 116.853 116.853 118.981 -2.128 RESID 132 (E): HA 3.882 3.882 4.095 -0.213 RESID 132 (E): C 178.937 178.937 178.945 -0.008 RESID 132 (E): CA 59.803 59.803 59.572 0.231 RESID 132 (E): CB 30.321 30.321 29.810 0.511 RESID 132 (E): H 8.516 8.516 7.924 0.592 RESID 133 (K): N 120.138 120.138 119.033 1.105 RESID 133 (K): HA 3.994 3.994 4.111 -0.117 RESID 133 (K): C 178.618 178.618 179.350 -0.732 RESID 133 (K): CA 59.503 59.503 58.999 0.504 RESID 133 (K): CB 32.412 32.412 31.823 0.589 RESID 133 (K): H 7.867 7.867 7.920 -0.053 RESID 134 (I): N 119.746 119.746 120.436 -0.690 RESID 134 (I): HA 3.612 3.612 3.608 0.004 RESID 134 (I): C 178.884 178.884 177.920 0.964 RESID 134 (I): CA 64.902 64.902 64.830 0.072 RESID 134 (I): CB 38.204 38.204 37.687 0.517 RESID 134 (I): H 7.747 7.747 8.176 -0.429 RESID 135 (L): N 119.242 119.242 119.777 -0.535 RESID 135 (L): HA 4.007 4.007 3.953 0.054 RESID 135 (L): C 179.471 179.471 178.190 1.281 RESID 135 (L): CA 57.661 57.661 57.431 0.230 RESID 135 (L): CB 42.304 42.304 41.777 0.527 RESID 135 (L): H 7.735 7.735 8.084 -0.349 RESID 136 (K): N 117.964 117.964 119.173 -1.209 RESID 136 (K): HA 4.161 4.161 4.329 -0.168 RESID 136 (K): C 178.246 178.246 178.394 -0.148 RESID 136 (K): CA 58.119 58.119 58.865 -0.746 RESID 136 (K): CB 32.440 32.440 32.104 0.336 RESID 136 (K): H 7.810 7.810 7.841 -0.031 RESID 137 (E): N 117.818 117.818 118.183 -0.365 RESID 137 (E): HA 4.245 4.245 4.191 0.054 RESID 137 (E): C 177.095 177.095 177.975 -0.880 RESID 137 (E): CA 57.482 57.482 58.121 -0.639 RESID 137 (E): CB 29.640 29.640 29.034 0.606 RESID 137 (E): H 7.793 7.793 7.573 0.220 RESID 138 (Q): N 118.229 118.229 117.353 0.876 RESID 138 (Q): HA 4.403 4.403 4.249 0.154 RESID 138 (Q): C 175.413 175.413 176.441 -1.028 RESID 138 (Q): CA 55.986 55.986 56.409 -0.423 RESID 138 (Q): CB 29.498 29.498 28.900 0.598 RESID 138 (Q): H 7.737 7.737 7.557 0.180 N HA C CA CB H RESID 11 (K): -1.015 0.089 0.248 0.008 0.745 -0.936 RESID 12 (K): 0.571 0.011 0.798 0.382 0.701 0.075 RESID 13 (Q): 0.370 0.084 0.678 -0.270 -0.417 0.669 RESID 14 (A): 0.293 -0.092 -0.218 0.374 0.765 -0.321 RESID 15 (L): -2.725 0.008 1.366 0.058 1.017 0.156 RESID 16 (K): 0.167 0.269 0.912 -1.022 -0.614 -0.156 RESID 17 (E): 0.243 -0.018 0.026 0.447 -0.423 -0.407 RESID 18 (K): -0.158 -0.370 -0.751 0.317 -1.428 0.421 RESID 19 (E): -0.410 -0.020 0.381 0.379 -0.036 -0.154 RESID 20 (L): 0.537 0.026 2.131 0.189 -0.234 -0.822 RESID 21 (G): 1.919 ----- -1.253 1.088 ----- 0.106 RESID 22 (N): 1.348 0.068 0.569 0.270 -1.262 0.585 RESID 23 (D): 1.172 0.048 0.181 0.397 0.107 -0.129 RESID 24 (A): -0.276 0.266 0.301 0.431 -1.045 -0.081 RESID 25 (Y): 1.878 0.003 1.709 -0.264 0.674 0.649 RESID 26 (K): 3.940 -0.144 0.779 1.006 -0.037 0.286 RESID 27 (K): -0.425 -0.062 -0.119 0.554 -0.047 -0.189 RESID 28 (K): -1.368 -0.070 -0.941 -0.638 -2.136 0.367 RESID 29 (D): -1.284 0.158 0.704 -2.372 -0.894 -0.068 RESID 30 (F): 0.127 0.191 0.046 -2.978 -1.089 -0.422 RESID 31 (D): 1.569 0.147 0.845 -0.545 -0.191 -0.183 RESID 32 (T): 2.193 -0.215 -0.058 -0.400 -1.285 -0.524 RESID 33 (A): -2.896 -0.089 -1.005 1.186 -0.098 -0.557 RESID 34 (L): -3.518 -0.182 -0.929 0.667 0.872 -0.473 RESID 35 (K): -1.610 0.100 1.349 0.641 -0.171 -0.677 RESID 36 (H): -1.794 0.001 -0.009 0.251 -1.760 -0.586 RESID 37 (Y): -1.560 0.306 0.009 -0.965 0.208 -0.096 RESID 38 (D): 0.815 0.057 0.096 0.294 0.014 0.568 RESID 39 (K): 0.406 0.084 -0.241 -0.523 -0.872 -0.425 RESID 40 (A): 0.518 -0.138 -1.312 0.506 -1.425 -0.384 RESID 41 (K): -3.089 -0.202 -0.280 -0.300 -0.485 0.062 RESID 42 (E): -0.684 -0.240 0.247 0.382 0.592 -0.172 RESID 43 (L): -0.492 -0.011 0.033 -0.295 0.874 0.058 RESID 44 (D): -0.549 0.117 -1.475 -0.321 -0.948 -0.114 RESID 45 (P): ----- 0.336 1.337 0.378 0.548 ----- RESID 46 (T): 0.751 0.069 -1.952 -1.053 0.085 0.228 RESID 47 (N): -3.301 -0.013 0.414 0.045 1.378 -0.850 RESID 48 (M): 1.869 -0.204 -0.254 -0.982 0.838 2.014 RESID 49 (T): -2.033 0.119 -0.720 -0.916 -0.150 0.528 RESID 50 (Y): 0.431 0.313 -0.865 -1.236 -0.925 -1.115 RESID 51 (I): -2.208 0.398 1.319 -0.614 0.736 -0.079 RESID 52 (T): -0.697 -0.053 1.094 -0.068 -0.865 -0.269 RESID 53 (N): 1.790 0.034 0.050 0.430 -1.801 0.310 RESID 54 (Q): -2.151 -0.109 -0.039 0.750 0.827 -0.641 RESID 55 (A): -0.358 -0.122 -0.622 1.040 1.174 0.059 RESID 56 (A): -0.512 -0.186 0.278 0.668 -0.534 0.288 RESID 57 (V): -1.372 -0.526 -0.427 0.619 -1.298 -0.248 RESID 58 (Y): -2.485 -0.153 -0.632 2.461 -0.638 -0.275 RESID 59 (F): 1.100 -0.150 2.039 -0.049 -0.633 0.548 RESID 60 (E): 4.342 0.047 1.344 0.887 0.161 0.356 RESID 61 (K): -1.176 -0.014 -0.927 0.340 -0.225 -0.288 RESID 62 (G): 0.026 ----- -0.995 0.007 ----- -0.056 RESID 63 (D): -2.448 -0.056 -0.065 -2.280 -0.277 -0.188 RESID 64 (Y): 0.413 -0.101 0.349 -1.031 -1.023 -0.134 RESID 65 (N): 2.072 0.088 0.192 0.593 0.115 -0.076 RESID 66 (K): 1.498 -0.030 0.076 -0.455 0.304 -0.088 RESID 67 (C): -2.985 -0.157 -0.334 -0.579 -1.306 -0.052 RESID 68 (R): -1.379 0.376 -0.849 0.497 0.571 0.169 RESID 69 (E): -0.145 0.014 0.772 0.073 0.765 0.070 RESID 70 (L): 0.563 0.047 0.193 0.056 0.139 -0.211 RESID 71 (C): -1.477 0.016 0.007 0.565 1.350 0.450 RESID 72 (E): -1.137 0.127 1.154 0.967 0.287 0.491 RESID 73 (K): 0.416 0.155 -0.326 -0.851 -0.743 0.334 RESID 74 (A): -1.188 -0.089 -0.300 -0.038 0.122 0.383 RESID 75 (I): -0.929 -0.325 -1.292 1.084 0.812 -0.544 RESID 76 (E): -0.945 0.057 0.775 0.587 0.449 -0.388 RESID 77 (V): 0.714 0.085 1.018 -0.625 0.873 -0.187 RESID 78 (G): 3.024 ----- 0.777 1.005 ----- 0.549 RESID 79 (R): -0.851 0.134 2.636 -0.131 -0.606 0.311 RESID 80 (E): 0.308 0.037 -0.821 -0.162 0.286 -0.044 RESID 81 (N): -2.084 0.170 -1.153 1.252 1.405 -0.207 RESID 82 (R): 2.943 0.070 0.583 0.364 0.042 0.337 RESID 83 (E): -0.744 -0.157 -0.678 0.836 -0.140 0.382 RESID 84 (D): 0.706 0.138 0.858 0.175 2.076 0.171 RESID 85 (Y): 1.555 0.035 0.490 1.524 -0.075 -0.036 RESID 86 (R): 1.514 -0.603 1.264 -0.138 0.105 0.526 RESID 87 (Q): -2.567 0.061 1.350 -0.702 0.642 -0.167 RESID 88 (I): 0.758 -0.143 -0.005 -0.626 -0.748 -0.358 RESID 89 (A): -1.690 -0.032 1.879 0.759 1.863 -0.177 RESID 90 (K): 1.529 0.040 0.153 1.602 1.206 -0.116 RESID 91 (A): 0.670 0.078 0.180 0.609 -0.267 -0.765 RESID 92 (Y): -3.461 0.418 0.463 0.144 0.748 -0.619 RESID 93 (A): -0.477 -0.082 -1.214 0.708 -0.351 -0.554 RESID 94 (R): 0.476 0.052 0.388 -0.172 -2.243 0.204 RESID 95 (I): -0.398 -0.259 1.450 1.716 0.319 -0.781 RESID 96 (G): 1.342 ----- -1.205 1.688 ----- -0.244 RESID 97 (N): -1.249 -0.112 -0.156 -1.222 -1.373 0.748 RESID 98 (S): 1.240 -0.418 -2.746 0.487 -0.198 -0.242 RESID 99 (Y): -1.365 -0.069 0.374 1.435 -0.350 -0.379 RESID 100 (F): 3.173 -0.257 3.000 0.267 0.685 0.206 RESID 101 (K): 1.421 0.242 -0.277 0.078 0.034 -0.043 RESID 102 (E): -2.217 0.180 -1.889 0.234 1.349 -0.575 RESID 103 (E): -3.684 -0.560 0.406 -0.104 -2.337 0.016 RESID 104 (K): 0.873 0.035 1.479 -0.839 -0.297 -0.428 RESID 105 (Y): -1.997 -0.276 -0.578 0.941 0.472 -0.707 RESID 106 (K): 0.055 0.021 0.499 0.517 0.165 0.320 RESID 107 (D): 0.533 -0.149 -0.310 0.777 -0.365 -0.013 RESID 108 (A): -3.591 0.044 -0.996 0.724 -0.818 -0.158 RESID 109 (I): -0.419 -0.120 -0.329 1.272 2.690 0.020 RESID 110 (H): -2.424 0.176 1.206 -0.482 0.241 0.083 RESID 111 (F): -1.071 -0.333 0.952 2.619 -0.052 -0.244 RESID 112 (Y): 1.372 0.458 0.680 -2.213 -1.225 0.993 RESID 113 (N): 2.145 0.143 1.304 0.772 -0.706 0.649 RESID 114 (K): 2.616 -0.020 0.795 0.597 -0.914 -0.122 RESID 115 (S): -4.029 -0.102 0.462 0.978 0.685 0.225 RESID 116 (L): -3.062 0.112 -0.749 -0.161 1.464 0.409 RESID 117 (A): -1.490 -0.020 -0.031 -0.348 -0.305 0.079 RESID 118 (E): -0.781 0.119 -0.250 0.046 -0.827 -0.378 RESID 119 (H): -2.120 -0.039 -0.639 0.962 1.950 -0.214 RESID 120 (R): 1.902 -0.046 0.355 0.590 -0.933 0.200 RESID 121 (T): -3.431 0.145 0.167 -1.394 0.810 -1.199 RESID 122 (P): ----- 0.139 ----- -0.792 0.239 ----- RESID 123 (D): -1.514 -0.081 -0.005 -0.122 0.599 -0.252 RESID 124 (V): -0.471 -0.240 -0.569 1.139 -0.129 -0.252 RESID 125 (L): -0.066 0.049 0.497 0.222 0.119 -0.657 RESID 126 (K): -1.802 0.142 0.549 0.049 0.211 -0.361 RESID 127 (K): 0.972 0.157 -0.099 -0.553 0.328 -0.544 RESID 128 (C): 0.998 0.009 -0.101 1.158 -0.021 0.171 RESID 129 (Q): -1.647 0.204 1.374 0.032 -0.444 0.412 RESID 130 (Q): 0.322 0.056 0.111 0.586 0.079 0.337 RESID 131 (A): 0.798 -0.095 -0.926 -0.246 -0.106 -0.315 RESID 132 (E): -2.128 -0.213 -0.008 0.231 0.511 0.592 RESID 133 (K): 1.105 -0.117 -0.732 0.504 0.589 -0.053 RESID 134 (I): -0.690 0.004 0.964 0.072 0.517 -0.429 RESID 135 (L): -0.535 0.054 1.281 0.230 0.527 -0.349 RESID 136 (K): -1.209 -0.168 -0.148 -0.746 0.336 -0.031 RESID 137 (E): -0.365 0.054 -0.880 -0.639 0.606 0.220 RESID 138 (Q): 0.876 0.154 -1.028 -0.423 0.598 0.180 DATA CS_STAT_INFO N RMS: 1.736 ppm Count: 127 Average Difference: 0.323 +/- 1.712 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 133 Average Difference: -0.001 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 128 Average Difference: -0.130 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 129 Average Difference: -0.149 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 125 Average Difference: 0.015 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 127 Average Difference: 0.056 +/- 0.449 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 120.241 -2.538 RESID 10 (N): HA 4.524 4.524 4.671 -0.147 RESID 10 (N): C 177.151 177.151 176.797 0.354 RESID 10 (N): CA 56.552 56.552 54.649 1.903 RESID 10 (N): CB 36.901 36.901 38.486 -1.585 RESID 10 (N): H 8.639 8.639 8.931 -0.292 RESID 11 (K): N 119.205 119.205 120.783 -1.578 RESID 11 (K): HA 4.059 4.059 3.993 0.066 RESID 11 (K): C 178.916 178.916 178.479 0.437 RESID 11 (K): CA 60.061 60.061 59.657 0.404 RESID 11 (K): CB 32.691 32.691 31.868 0.823 RESID 11 (K): H 7.559 7.559 8.587 -1.028 RESID 12 (K): N 119.881 119.881 119.420 0.461 RESID 12 (K): HA 4.055 4.055 3.961 0.094 RESID 12 (K): C 179.607 179.607 178.957 0.650 RESID 12 (K): CA 59.430 59.430 59.748 -0.318 RESID 12 (K): CB 32.412 32.412 32.186 0.226 RESID 12 (K): H 7.907 7.907 8.212 -0.305 RESID 13 (Q): N 119.409 119.409 118.796 0.613 RESID 13 (Q): HA 4.104 4.104 4.024 0.080 RESID 13 (Q): C 178.532 178.532 177.916 0.616 RESID 13 (Q): CA 58.458 58.458 58.649 -0.191 RESID 13 (Q): CB 28.259 28.259 28.605 -0.346 RESID 13 (Q): H 8.338 8.338 7.632 0.706 RESID 14 (A): N 123.211 123.211 122.325 0.886 RESID 14 (A): HA 3.772 3.772 3.861 -0.089 RESID 14 (A): C 178.458 178.458 179.032 -0.574 RESID 14 (A): CA 55.800 55.800 55.203 0.597 RESID 14 (A): CB 18.915 18.915 18.246 0.669 RESID 14 (A): H 8.327 8.327 8.486 -0.159 RESID 15 (L): N 117.307 117.307 119.078 -1.771 RESID 15 (L): HA 4.165 4.165 4.103 0.062 RESID 15 (L): C 179.730 179.730 179.125 0.605 RESID 15 (L): CA 57.941 57.941 57.530 0.411 RESID 15 (L): CB 42.085 42.085 41.675 0.410 RESID 15 (L): H 7.655 7.655 7.547 0.108 RESID 16 (K): N 119.952 119.952 119.888 0.064 RESID 16 (K): HA 4.111 4.111 3.990 0.120 RESID 16 (K): C 179.415 179.415 178.812 0.603 RESID 16 (K): CA 58.944 58.944 58.971 -0.027 RESID 16 (K): CB 31.595 31.595 31.807 -0.212 RESID 16 (K): H 7.367 7.367 7.447 -0.080 RESID 17 (E): N 119.005 119.005 119.320 -0.315 RESID 17 (E): HA 3.975 3.975 3.997 -0.022 RESID 17 (E): C 179.079 179.079 179.013 0.066 RESID 17 (E): CA 59.337 59.337 58.891 0.446 RESID 17 (E): CB 28.601 28.601 29.068 -0.467 RESID 17 (E): H 7.980 7.980 8.446 -0.466 RESID 18 (K): N 120.489 120.489 120.859 -0.370 RESID 18 (K): HA 3.783 3.783 4.180 -0.397 RESID 18 (K): C 178.069 178.069 178.915 -0.846 RESID 18 (K): CA 60.251 60.251 60.068 0.183 RESID 18 (K): CB 31.055 31.055 32.560 -1.505 RESID 18 (K): H 8.613 8.613 8.213 0.400 RESID 19 (E): N 119.479 119.479 120.101 -0.622 RESID 19 (E): HA 4.087 4.087 4.035 0.052 RESID 19 (E): C 179.398 179.398 178.980 0.418 RESID 19 (E): CA 59.448 59.448 59.614 -0.166 RESID 19 (E): CB 29.267 29.267 29.596 -0.329 RESID 19 (E): H 7.922 7.922 8.050 -0.128 RESID 20 (L): N 120.554 120.554 120.126 0.428 RESID 20 (L): HA 3.904 3.904 3.891 0.013 RESID 20 (L): C 181.275 181.275 179.169 2.106 RESID 20 (L): CA 57.742 57.742 57.530 0.212 RESID 20 (L): CB 40.112 40.112 40.462 -0.350 RESID 20 (L): H 7.863 7.863 8.459 -0.596 RESID 21 (G): N 109.231 109.231 107.233 1.998 RESID 21 (G): C 174.385 174.385 175.683 -1.298 RESID 21 (G): CA 48.076 48.076 47.026 1.050 RESID 21 (G): H 8.665 8.665 8.662 0.003 RESID 22 (N): N 122.002 122.002 120.710 1.292 RESID 22 (N): HA 4.626 4.626 4.729 -0.103 RESID 22 (N): C 177.991 177.991 177.458 0.533 RESID 22 (N): CA 55.520 55.520 55.342 0.178 RESID 22 (N): CB 37.460 37.460 38.764 -1.304 RESID 22 (N): H 9.024 9.024 8.488 0.536 RESID 23 (D): N 121.793 121.793 120.476 1.317 RESID 23 (D): HA 4.415 4.415 4.410 0.005 RESID 23 (D): C 178.140 178.140 177.894 0.246 RESID 23 (D): CA 57.755 57.755 57.253 0.502 RESID 23 (D): CB 40.997 40.997 40.869 0.128 RESID 23 (D): H 8.195 8.195 8.260 -0.065 RESID 24 (A): N 121.170 121.170 121.511 -0.341 RESID 24 (A): HA 4.195 4.195 3.948 0.247 RESID 24 (A): C 179.327 179.327 178.860 0.467 RESID 24 (A): CA 55.091 55.091 54.617 0.473 RESID 24 (A): CB 17.389 17.389 18.487 -1.098 RESID 24 (A): H 7.467 7.467 7.493 -0.026 RESID 25 (Y): N 121.325 121.325 119.504 1.821 RESID 25 (Y): HA 3.831 3.831 3.864 -0.033 RESID 25 (Y): C 179.867 179.867 178.187 1.680 RESID 25 (Y): CA 61.572 61.572 61.724 -0.152 RESID 25 (Y): CB 39.214 39.214 38.566 0.648 RESID 25 (Y): H 9.096 9.096 8.299 0.797 RESID 26 (K): N 120.929 120.929 117.200 3.729 RESID 26 (K): HA 3.994 3.994 4.126 -0.132 RESID 26 (K): C 177.839 177.839 177.064 0.775 RESID 26 (K): CA 59.247 59.247 58.330 0.918 RESID 26 (K): CB 32.440 32.440 32.487 -0.047 RESID 26 (K): H 8.366 8.366 8.158 0.208 RESID 27 (K): N 117.106 117.106 117.149 -0.043 RESID 27 (K): HA 4.232 4.232 4.346 -0.114 RESID 27 (K): C 175.324 175.324 175.402 -0.078 RESID 27 (K): CA 56.265 56.265 55.338 0.927 RESID 27 (K): CB 32.526 32.526 32.674 -0.148 RESID 27 (K): H 7.177 7.177 7.321 -0.144 RESID 28 (K): N 113.543 113.543 115.097 -1.554 RESID 28 (K): HA 2.681 2.681 2.711 -0.030 RESID 28 (K): C 174.474 174.474 175.397 -0.923 RESID 28 (K): CA 56.903 56.903 57.165 -0.262 RESID 28 (K): CB 28.111 28.111 30.297 -2.186 RESID 28 (K): H 7.723 7.723 7.180 0.543 RESID 29 (D): N 119.251 119.251 120.462 -1.211 RESID 29 (D): HA 4.797 4.797 4.651 0.146 RESID 29 (D): C 177.042 177.042 176.014 1.028 RESID 29 (D): CA 51.142 51.142 53.661 -2.519 RESID 29 (D): CB 38.331 38.331 39.412 -1.081 RESID 29 (D): H 7.992 7.992 7.964 0.028 RESID 30 (F): N 120.112 120.112 120.272 -0.160 RESID 30 (F): HA 4.255 4.255 4.123 0.132 RESID 30 (F): C 177.308 177.308 177.248 0.060 RESID 30 (F): CA 60.132 60.132 62.451 -2.319 RESID 30 (F): CB 37.682 37.682 38.906 -1.224 RESID 30 (F): H 7.265 7.265 7.639 -0.374 RESID 31 (D): N 119.332 119.332 117.648 1.684 RESID 31 (D): HA 4.466 4.466 4.375 0.091 RESID 31 (D): C 179.221 179.221 178.417 0.804 RESID 31 (D): CA 57.756 57.756 58.275 -0.519 RESID 31 (D): CB 39.998 39.998 40.228 -0.230 RESID 31 (D): H 8.665 8.665 8.853 -0.188 RESID 32 (T): N 118.678 118.678 116.505 2.173 RESID 32 (T): HA 3.793 3.793 4.041 -0.248 RESID 32 (T): C 175.714 175.714 175.957 -0.243 RESID 32 (T): CA 65.831 65.831 65.751 0.080 RESID 32 (T): CB 67.220 67.220 68.488 -1.268 RESID 32 (T): H 7.344 7.344 7.891 -0.547 RESID 33 (A): N 123.065 123.065 126.163 -3.098 RESID 33 (A): HA 3.894 3.894 3.982 -0.088 RESID 33 (A): C 178.029 178.029 179.245 -1.216 RESID 33 (A): CA 56.260 56.260 55.009 1.251 RESID 33 (A): CB 18.047 18.047 18.121 -0.074 RESID 33 (A): H 8.030 8.030 8.487 -0.457 RESID 34 (L): N 114.841 114.841 118.111 -3.270 RESID 34 (L): HA 3.999 3.999 4.232 -0.233 RESID 34 (L): C 178.161 178.161 179.085 -0.924 RESID 34 (L): CA 58.525 58.525 57.611 0.914 RESID 34 (L): CB 42.114 42.114 41.199 0.915 RESID 34 (L): H 8.137 8.137 8.585 -0.448 RESID 35 (K): N 118.138 118.138 120.274 -2.136 RESID 35 (K): HA 4.054 4.054 3.991 0.063 RESID 35 (K): C 180.071 180.071 178.972 1.099 RESID 35 (K): CA 59.562 59.562 58.824 0.738 RESID 35 (K): CB 31.857 31.857 31.860 -0.003 RESID 35 (K): H 7.282 7.282 7.822 -0.540 RESID 36 (H): N 118.114 118.114 119.460 -1.346 RESID 36 (H): HA 4.476 4.476 4.487 -0.011 RESID 36 (H): C 177.998 177.998 177.992 0.006 RESID 36 (H): CA 59.763 59.763 59.353 0.410 RESID 36 (H): CB 28.203 28.203 29.942 -1.740 RESID 36 (H): H 7.441 7.441 7.808 -0.367 RESID 37 (Y): N 118.564 118.564 120.238 -1.674 RESID 37 (Y): HA 4.526 4.526 4.248 0.278 RESID 37 (Y): C 178.102 178.102 178.016 0.086 RESID 37 (Y): CA 58.850 58.850 59.794 -0.944 RESID 37 (Y): CB 37.550 37.550 37.290 0.260 RESID 37 (Y): H 8.687 8.687 8.676 0.011 RESID 38 (D): N 119.837 119.837 119.181 0.656 RESID 38 (D): HA 4.466 4.466 4.367 0.099 RESID 38 (D): C 178.674 178.674 178.309 0.365 RESID 38 (D): CA 57.648 57.648 57.349 0.299 RESID 38 (D): CB 40.916 40.916 40.778 0.138 RESID 38 (D): H 8.889 8.889 8.333 0.556 RESID 39 (K): N 120.361 120.361 119.928 0.433 RESID 39 (K): HA 4.135 4.135 4.011 0.124 RESID 39 (K): C 178.441 178.441 178.669 -0.228 RESID 39 (K): CA 58.144 58.144 58.826 -0.682 RESID 39 (K): CB 31.169 31.169 32.049 -0.880 RESID 39 (K): H 7.491 7.491 7.932 -0.441 RESID 40 (A): N 121.644 121.644 120.848 0.796 RESID 40 (A): HA 3.651 3.651 3.796 -0.145 RESID 40 (A): C 177.643 177.643 179.013 -1.370 RESID 40 (A): CA 55.836 55.836 55.237 0.599 RESID 40 (A): CB 16.420 16.420 17.922 -1.502 RESID 40 (A): H 8.268 8.268 8.631 -0.363 RESID 41 (K): N 116.080 116.080 118.575 -2.495 RESID 41 (K): HA 4.185 4.185 4.402 -0.217 RESID 41 (K): C 177.820 177.820 178.508 -0.688 RESID 41 (K): CA 58.598 58.598 58.814 -0.216 RESID 41 (K): CB 32.158 32.158 32.616 -0.458 RESID 41 (K): H 7.843 7.843 8.002 -0.159 RESID 42 (E): N 117.455 117.455 119.168 -1.713 RESID 42 (E): HA 3.964 3.964 4.150 -0.186 RESID 42 (E): C 179.200 179.200 178.643 0.557 RESID 42 (E): CA 58.659 58.659 58.556 0.103 RESID 42 (E): CB 30.102 30.102 29.496 0.606 RESID 42 (E): H 7.648 7.648 7.854 -0.206 RESID 43 (L): N 118.635 118.635 119.330 -0.695 RESID 43 (L): HA 4.155 4.155 4.142 0.013 RESID 43 (L): C 177.325 177.325 177.106 0.219 RESID 43 (L): CA 56.839 56.839 57.402 -0.563 RESID 43 (L): CB 43.710 43.710 42.970 0.740 RESID 43 (L): H 7.896 7.896 8.080 -0.184 RESID 44 (D): N 115.803 115.803 116.437 -0.634 RESID 44 (D): HA 5.126 5.126 5.068 0.058 RESID 44 (D): C 173.760 173.760 174.955 -1.195 RESID 44 (D): CA 51.218 51.218 51.144 0.074 RESID 44 (D): CB 41.574 41.574 41.976 -0.402 RESID 44 (D): H 8.135 8.135 8.154 -0.019 RESID 45 (P): HA 4.942 4.942 4.634 0.308 RESID 45 (P): C 177.821 177.821 177.013 0.808 RESID 45 (P): CA 64.370 64.370 64.024 0.346 RESID 45 (P): CB 32.727 32.727 32.339 0.388 RESID 46 (T): N 107.971 107.971 109.474 -1.503 RESID 46 (T): HA 4.294 4.294 4.334 -0.040 RESID 46 (T): C 172.614 172.614 173.758 -1.144 RESID 46 (T): CA 61.468 61.468 61.229 0.239 RESID 46 (T): CB 69.093 69.093 69.034 0.060 RESID 46 (T): H 7.774 7.774 7.924 -0.150 RESID 47 (N): N 119.032 119.032 121.248 -2.216 RESID 47 (N): HA 4.697 4.697 5.022 -0.325 RESID 47 (N): C 176.334 176.334 176.049 0.285 RESID 47 (N): CA 51.636 51.636 51.663 -0.027 RESID 47 (N): CB 39.596 39.596 39.653 -0.057 RESID 47 (N): H 6.934 6.934 7.504 -0.570 RESID 48 (M): N 126.118 126.118 126.855 -0.737 RESID 48 (M): HA 3.894 3.894 4.192 -0.298 RESID 48 (M): C 176.775 176.775 177.240 -0.465 RESID 48 (M): CA 58.860 58.860 58.662 0.198 RESID 48 (M): CB 33.061 33.061 32.204 0.857 RESID 48 (M): H 9.810 9.810 9.660 0.150 RESID 49 (T): N 115.234 115.234 117.917 -2.683 RESID 49 (T): HA 4.011 4.011 3.929 0.082 RESID 49 (T): C 176.164 176.164 176.465 -0.301 RESID 49 (T): CA 64.980 64.980 65.989 -1.009 RESID 49 (T): CB 68.242 68.242 68.516 -0.275 RESID 49 (T): H 8.090 8.090 7.823 0.267 RESID 50 (Y): N 120.071 120.071 119.375 0.696 RESID 50 (Y): HA 4.486 4.486 4.240 0.246 RESID 50 (Y): C 177.042 177.042 177.950 -0.908 RESID 50 (Y): CA 58.458 58.458 59.886 -1.428 RESID 50 (Y): CB 35.984 35.984 37.146 -1.162 RESID 50 (Y): H 6.527 6.527 7.451 -0.924 RESID 51 (I): N 117.326 117.326 119.685 -2.359 RESID 51 (I): HA 4.126 4.126 3.817 0.309 RESID 51 (I): C 179.150 179.150 177.789 1.361 RESID 51 (I): CA 64.224 64.224 64.605 -0.381 RESID 51 (I): CB 38.432 38.432 37.758 0.673 RESID 51 (I): H 7.199 7.199 7.332 -0.133 RESID 52 (T): N 113.374 113.374 114.447 -1.073 RESID 52 (T): HA 3.858 3.858 4.033 -0.175 RESID 52 (T): C 177.878 177.878 176.485 1.393 RESID 52 (T): CA 65.977 65.977 65.625 0.352 RESID 52 (T): CB 67.512 67.512 68.152 -0.640 RESID 52 (T): H 8.208 8.208 8.217 -0.009 RESID 53 (N): N 121.924 121.924 120.409 1.515 RESID 53 (N): HA 4.165 4.165 4.075 0.090 RESID 53 (N): C 177.323 177.323 177.224 0.099 RESID 53 (N): CA 56.151 56.151 56.433 -0.282 RESID 53 (N): CB 35.884 35.884 37.613 -1.729 RESID 53 (N): H 8.241 8.241 7.950 0.291 RESID 54 (Q): N 117.889 117.889 119.733 -1.844 RESID 54 (Q): HA 3.934 3.934 3.955 -0.021 RESID 54 (Q): C 178.282 178.282 178.226 0.056 RESID 54 (Q): CA 59.963 59.963 59.184 0.779 RESID 54 (Q): CB 29.591 29.591 28.840 0.750 RESID 54 (Q): H 7.182 7.182 7.888 -0.706 RESID 55 (A): N 120.928 120.928 121.701 -0.773 RESID 55 (A): HA 4.114 4.114 4.173 -0.059 RESID 55 (A): C 179.380 179.380 179.491 -0.111 RESID 55 (A): CA 55.950 55.950 55.106 0.844 RESID 55 (A): CB 19.430 19.430 18.244 1.186 RESID 55 (A): H 8.342 8.342 8.028 0.314 RESID 56 (A): N 120.262 120.262 120.105 0.157 RESID 56 (A): HA 3.994 3.994 4.127 -0.133 RESID 56 (A): C 179.699 179.699 179.513 0.186 RESID 56 (A): CA 55.448 55.448 54.957 0.491 RESID 56 (A): CB 17.911 17.911 18.295 -0.384 RESID 56 (A): H 8.054 8.054 7.968 0.086 RESID 57 (V): N 117.872 117.872 119.269 -1.397 RESID 57 (V): HA 3.372 3.372 4.078 -0.706 RESID 57 (V): C 177.644 177.644 178.001 -0.357 RESID 57 (V): CA 67.187 67.187 66.067 1.120 RESID 57 (V): CB 30.667 30.667 31.491 -0.824 RESID 57 (V): H 7.432 7.432 7.684 -0.252 RESID 58 (Y): N 116.392 116.392 119.590 -3.198 RESID 58 (Y): HA 3.954 3.954 4.028 -0.074 RESID 58 (Y): C 177.325 177.325 177.921 -0.596 RESID 58 (Y): CA 64.370 64.370 62.336 2.034 RESID 58 (Y): CB 37.190 37.190 37.865 -0.675 RESID 58 (Y): H 7.658 7.658 7.795 -0.137 RESID 59 (F): N 120.039 120.039 119.598 0.441 RESID 59 (F): HA 3.813 3.813 3.872 -0.059 RESID 59 (F): C 178.548 178.548 176.941 1.607 RESID 59 (F): CA 62.070 62.070 61.773 0.298 RESID 59 (F): CB 38.693 38.693 39.331 -0.638 RESID 59 (F): H 8.591 8.591 8.496 0.095 RESID 60 (E): N 121.020 121.020 117.578 3.442 RESID 60 (E): HA 4.034 4.034 4.016 0.018 RESID 60 (E): C 178.836 178.836 178.207 0.629 RESID 60 (E): CA 58.890 58.890 58.126 0.764 RESID 60 (E): CB 28.860 28.860 28.975 -0.115 RESID 60 (E): H 8.085 8.085 7.816 0.269 RESID 61 (K): N 115.767 115.767 116.718 -0.951 RESID 61 (K): HA 4.074 4.074 4.036 0.038 RESID 61 (K): C 176.582 176.582 177.384 -0.802 RESID 61 (K): CA 57.154 57.154 56.800 0.354 RESID 61 (K): CB 32.774 32.774 33.061 -0.287 RESID 61 (K): H 7.675 7.675 8.019 -0.344 RESID 62 (G): N 107.292 107.292 106.740 0.552 RESID 62 (G): C 172.915 172.915 173.683 -0.768 RESID 62 (G): CA 44.512 44.512 44.352 0.160 RESID 62 (G): H 7.488 7.488 7.630 -0.142 RESID 63 (D): N 120.929 120.929 122.595 -1.666 RESID 63 (D): HA 4.696 4.696 4.776 -0.080 RESID 63 (D): C 175.962 175.962 175.352 0.610 RESID 63 (D): CA 50.920 50.920 52.065 -1.145 RESID 63 (D): CB 39.482 39.482 39.688 -0.206 RESID 63 (D): H 7.865 7.865 8.142 -0.277 RESID 64 (Y): N 122.072 122.072 122.194 -0.122 RESID 64 (Y): HA 3.974 3.974 4.153 -0.179 RESID 64 (Y): C 177.839 177.839 177.121 0.718 RESID 64 (Y): CA 60.908 60.908 60.970 -0.062 RESID 64 (Y): CB 36.905 36.905 37.696 -0.791 RESID 64 (Y): H 7.103 7.103 7.467 -0.364 RESID 65 (N): N 118.456 118.456 118.626 -0.170 RESID 65 (N): HA 4.315 4.315 4.295 0.020 RESID 65 (N): C 177.432 177.432 177.300 0.132 RESID 65 (N): CA 56.990 56.990 56.714 0.276 RESID 65 (N): CB 38.213 38.213 37.986 0.227 RESID 65 (N): H 8.742 8.742 8.268 0.474 RESID 66 (K): N 121.459 121.459 121.136 0.323 RESID 66 (K): HA 3.884 3.884 3.929 -0.045 RESID 66 (K): C 178.193 178.193 178.125 0.068 RESID 66 (K): CA 57.756 57.756 58.389 -0.633 RESID 66 (K): CB 31.757 31.757 31.641 0.116 RESID 66 (K): H 7.619 7.619 8.441 -0.822 RESID 67 (C): N 116.063 116.063 118.210 -2.147 RESID 67 (C): HA 4.034 4.034 4.180 -0.146 RESID 67 (C): C 176.346 176.346 176.596 -0.250 RESID 67 (C): CA 62.672 62.672 62.803 -0.131 RESID 67 (C): CB 26.239 26.239 27.493 -1.254 RESID 67 (C): H 7.860 7.860 7.785 0.075 RESID 68 (R): N 118.942 118.942 119.606 -0.664 RESID 68 (R): HA 4.183 4.183 3.951 0.232 RESID 68 (R): C 177.441 177.441 178.110 -0.669 RESID 68 (R): CA 59.337 59.337 58.246 1.091 RESID 68 (R): CB 29.733 29.733 28.237 1.496 RESID 68 (R): H 8.257 8.257 7.780 0.477 RESID 69 (E): N 119.700 119.700 121.014 -1.314 RESID 69 (E): HA 3.994 3.994 4.022 -0.028 RESID 69 (E): C 180.035 180.035 178.618 1.417 RESID 69 (E): CA 59.261 59.261 58.951 0.310 RESID 69 (E): CB 29.764 29.764 29.141 0.623 RESID 69 (E): H 7.974 7.974 7.713 0.261 RESID 70 (L): N 119.268 119.268 119.390 -0.122 RESID 70 (L): HA 4.104 4.104 4.011 0.093 RESID 70 (L): C 179.038 179.038 178.887 0.151 RESID 70 (L): CA 57.555 57.555 57.808 -0.253 RESID 70 (L): CB 42.105 42.105 41.947 0.158 RESID 70 (L): H 8.078 8.078 8.374 -0.296 RESID 71 (C): N 118.150 118.150 118.309 -0.159 RESID 71 (C): HA 3.904 3.904 3.876 0.028 RESID 71 (C): C 176.670 176.670 176.582 0.088 RESID 71 (C): CA 65.758 65.758 65.070 0.688 RESID 71 (C): CB 28.359 28.359 26.894 1.465 RESID 71 (C): H 8.525 8.525 8.056 0.469 RESID 72 (E): N 118.476 118.476 119.675 -1.199 RESID 72 (E): HA 3.934 3.934 3.886 0.048 RESID 72 (E): C 179.660 179.660 178.711 0.949 RESID 72 (E): CA 60.351 60.351 59.422 0.929 RESID 72 (E): CB 29.563 29.563 29.227 0.336 RESID 72 (E): H 8.300 8.300 7.596 0.704 RESID 73 (K): N 120.889 120.889 120.305 0.584 RESID 73 (K): HA 4.205 4.205 4.071 0.134 RESID 73 (K): C 178.193 178.193 178.644 -0.451 RESID 73 (K): CA 58.232 58.232 58.642 -0.409 RESID 73 (K): CB 31.369 31.369 31.787 -0.418 RESID 73 (K): H 7.705 7.705 7.388 0.317 RESID 74 (A): N 121.229 121.229 122.566 -1.337 RESID 74 (A): HA 3.914 3.914 3.960 -0.046 RESID 74 (A): C 179.242 179.242 179.566 -0.324 RESID 74 (A): CA 55.135 55.135 55.260 -0.125 RESID 74 (A): CB 18.527 18.527 18.304 0.223 RESID 74 (A): H 8.790 8.790 8.436 0.354 RESID 75 (I): N 118.494 118.494 118.482 0.012 RESID 75 (I): HA 3.312 3.312 3.496 -0.184 RESID 75 (I): C 176.836 176.836 177.903 -1.067 RESID 75 (I): CA 66.184 66.184 65.561 0.623 RESID 75 (I): CB 38.392 38.392 37.553 0.839 RESID 75 (I): H 8.043 8.043 8.565 -0.522 RESID 76 (E): N 119.775 119.775 120.591 -0.816 RESID 76 (E): HA 4.044 4.044 3.989 0.055 RESID 76 (E): C 179.716 179.716 179.079 0.637 RESID 76 (E): CA 59.986 59.986 59.459 0.527 RESID 76 (E): CB 29.664 29.664 29.247 0.417 RESID 76 (E): H 7.515 7.515 8.022 -0.507 RESID 77 (V): N 120.392 120.392 119.176 1.216 RESID 77 (V): HA 3.743 3.743 3.717 0.026 RESID 77 (V): C 179.291 179.291 178.433 0.858 RESID 77 (V): CA 66.413 66.413 66.379 0.034 RESID 77 (V): CB 32.432 32.432 31.149 1.283 RESID 77 (V): H 8.211 8.211 8.588 -0.377 RESID 78 (G): N 109.996 109.996 106.926 3.070 RESID 78 (G): C 176.722 176.722 175.915 0.807 RESID 78 (G): CA 48.073 48.073 46.878 1.195 RESID 78 (G): H 9.230 9.230 8.810 0.420 RESID 79 (R): N 121.556 121.556 121.125 0.431 RESID 79 (R): HA 4.185 4.185 4.205 -0.020 RESID 79 (R): C 180.549 180.549 177.604 2.945 RESID 79 (R): CA 59.337 59.337 58.366 0.971 RESID 79 (R): CB 29.764 29.764 30.384 -0.620 RESID 79 (R): H 8.932 8.932 8.499 0.433 RESID 80 (E): N 119.918 119.918 119.340 0.578 RESID 80 (E): HA 4.155 4.155 4.142 0.013 RESID 80 (E): C 177.361 177.361 177.322 0.039 RESID 80 (E): CA 59.103 59.103 58.975 0.128 RESID 80 (E): CB 29.867 29.867 29.977 -0.110 RESID 80 (E): H 7.995 7.995 7.850 0.145 RESID 81 (N): N 114.100 114.100 116.473 -2.373 RESID 81 (N): HA 4.827 4.827 4.629 0.198 RESID 81 (N): C 173.323 173.323 175.184 -1.861 RESID 81 (N): CA 53.843 53.843 53.035 0.808 RESID 81 (N): CB 39.797 39.797 39.256 0.541 RESID 81 (N): H 7.745 7.745 8.120 -0.375 RESID 82 (R): N 116.935 116.935 117.428 -0.493 RESID 82 (R): HA 4.040 4.040 4.039 0.001 RESID 82 (R): C 175.855 175.855 174.992 0.863 RESID 82 (R): CA 57.010 57.010 56.658 0.352 RESID 82 (R): CB 26.741 26.741 26.784 -0.043 RESID 82 (R): H 7.844 7.844 7.981 -0.137 RESID 83 (E): N 118.693 118.693 119.626 -0.933 RESID 83 (E): HA 4.152 4.152 4.314 -0.162 RESID 83 (E): C 175.359 175.359 175.589 -0.230 RESID 83 (E): CA 56.058 56.058 55.560 0.498 RESID 83 (E): CB 30.757 30.757 31.359 -0.602 RESID 83 (E): H 8.500 8.500 8.267 0.233 RESID 84 (D): N 122.634 122.634 121.310 1.324 RESID 84 (D): HA 4.413 4.413 4.338 0.075 RESID 84 (D): C 178.282 178.282 177.148 1.134 RESID 84 (D): CA 55.170 55.170 55.244 -0.074 RESID 84 (D): CB 42.922 42.922 41.300 1.623 RESID 84 (D): H 8.688 8.688 8.569 0.119 RESID 85 (Y): N 126.492 126.492 125.514 0.978 RESID 85 (Y): HA 4.319 4.319 4.274 0.045 RESID 85 (Y): C 177.239 177.239 176.877 0.362 RESID 85 (Y): CA 60.059 60.059 59.573 0.486 RESID 85 (Y): CB 37.482 37.482 37.950 -0.468 RESID 85 (Y): H 8.028 8.028 8.146 -0.118 RESID 86 (R): N 121.266 121.266 120.248 1.018 RESID 86 (R): HA 3.659 3.659 4.210 -0.551 RESID 86 (R): C 180.383 180.383 179.399 0.984 RESID 86 (R): CA 59.255 59.255 59.481 -0.226 RESID 86 (R): CB 29.453 29.453 29.175 0.277 RESID 86 (R): H 8.143 8.143 7.977 0.166 RESID 87 (Q): N 117.112 117.112 120.534 -3.422 RESID 87 (Q): HA 4.200 4.200 4.151 0.049 RESID 87 (Q): C 179.575 179.575 177.934 1.641 RESID 87 (Q): CA 57.661 57.661 58.312 -0.651 RESID 87 (Q): CB 28.787 28.787 27.898 0.889 RESID 87 (Q): H 7.778 7.778 8.585 -0.807 RESID 88 (I): N 121.842 121.842 120.642 1.200 RESID 88 (I): HA 3.446 3.446 3.665 -0.219 RESID 88 (I): C 178.069 178.069 177.879 0.190 RESID 88 (I): CA 64.830 64.830 65.204 -0.374 RESID 88 (I): CB 36.994 36.994 37.843 -0.849 RESID 88 (I): H 7.240 7.240 7.849 -0.609 RESID 89 (A): N 120.560 120.560 122.331 -1.771 RESID 89 (A): HA 4.355 4.355 4.385 -0.030 RESID 89 (A): C 182.001 182.001 180.073 1.928 RESID 89 (A): CA 56.408 56.408 55.663 0.745 RESID 89 (A): CB 20.312 20.312 18.393 1.919 RESID 89 (A): H 8.583 8.583 8.647 -0.064 RESID 90 (K): N 120.302 120.302 118.442 1.860 RESID 90 (K): HA 4.165 4.165 4.119 0.046 RESID 90 (K): C 178.884 178.884 178.665 0.219 RESID 90 (K): CA 59.523 59.523 58.113 1.410 RESID 90 (K): CB 32.805 32.805 31.651 1.154 RESID 90 (K): H 7.604 7.604 7.695 -0.091 RESID 91 (A): N 124.336 124.336 123.495 0.841 RESID 91 (A): HA 4.183 4.183 4.116 0.067 RESID 91 (A): C 179.770 179.770 179.556 0.214 RESID 91 (A): CA 55.520 55.520 54.857 0.663 RESID 91 (A): CB 17.816 17.816 18.069 -0.253 RESID 91 (A): H 7.595 7.595 7.954 -0.359 RESID 92 (Y): N 115.829 115.829 119.367 -3.538 RESID 92 (Y): HA 4.571 4.571 4.166 0.405 RESID 92 (Y): C 178.689 178.689 178.126 0.563 RESID 92 (Y): CA 61.813 61.813 61.688 0.125 RESID 92 (Y): CB 38.578 38.578 37.809 0.769 RESID 92 (Y): H 7.915 7.915 8.520 -0.605 RESID 93 (A): N 120.944 120.944 121.502 -0.558 RESID 93 (A): HA 4.185 4.185 4.242 -0.057 RESID 93 (A): C 178.416 178.416 179.675 -1.259 RESID 93 (A): CA 55.950 55.950 55.349 0.601 RESID 93 (A): CB 18.002 18.002 18.327 -0.325 RESID 93 (A): H 8.221 8.221 8.662 -0.441 RESID 94 (R): N 119.009 119.009 118.528 0.481 RESID 94 (R): HA 4.047 4.047 3.982 0.065 RESID 94 (R): C 179.238 179.238 178.913 0.325 RESID 94 (R): CA 59.223 59.223 59.498 -0.275 RESID 94 (R): CB 27.950 27.950 30.191 -2.241 RESID 94 (R): H 7.999 7.999 7.812 0.187 RESID 95 (I): N 120.696 120.696 120.767 -0.071 RESID 95 (I): HA 3.370 3.370 3.594 -0.224 RESID 95 (I): C 180.301 180.301 178.058 2.243 RESID 95 (I): CA 66.708 66.708 65.281 1.427 RESID 95 (I): CB 37.811 37.811 37.436 0.375 RESID 95 (I): H 7.833 7.833 8.569 -0.736 RESID 96 (G): N 108.871 108.871 106.715 2.156 RESID 96 (G): C 174.651 174.651 175.882 -1.231 RESID 96 (G): CA 48.910 48.910 47.266 1.644 RESID 96 (G): H 8.647 8.647 8.820 -0.173 RESID 97 (N): N 120.231 120.231 120.411 -0.180 RESID 97 (N): HA 4.859 4.859 4.935 -0.076 RESID 97 (N): C 178.056 178.056 178.252 -0.196 RESID 97 (N): CA 55.334 55.334 55.223 0.111 RESID 97 (N): CB 37.739 37.739 38.730 -0.991 RESID 97 (N): H 9.392 9.392 8.465 0.927 RESID 98 (S): N 119.411 119.411 117.763 1.648 RESID 98 (S): HA 3.983 3.983 4.350 -0.367 RESID 98 (S): C 174.046 174.046 176.676 -2.630 RESID 98 (S): CA 62.700 62.700 62.524 0.176 RESID 98 (S): CB 62.675 62.675 63.168 -0.493 RESID 98 (S): H 8.485 8.485 8.416 0.069 RESID 99 (Y): N 121.027 121.027 121.628 -0.601 RESID 99 (Y): HA 4.385 4.385 4.329 0.056 RESID 99 (Y): C 178.606 178.606 177.940 0.666 RESID 99 (Y): CA 62.037 62.037 60.819 1.218 RESID 99 (Y): CB 37.277 37.277 37.916 -0.639 RESID 99 (Y): H 7.370 7.370 7.825 -0.455 RESID 100 (F): N 123.698 123.698 119.741 3.957 RESID 100 (F): HA 3.635 3.635 3.998 -0.363 RESID 100 (F): C 179.898 179.898 177.119 2.779 RESID 100 (F): CA 62.062 62.062 61.536 0.526 RESID 100 (F): CB 40.139 40.139 39.439 0.700 RESID 100 (F): H 9.013 9.013 8.605 0.408 RESID 101 (K): N 118.902 118.902 117.347 1.555 RESID 101 (K): HA 4.105 4.105 3.959 0.146 RESID 101 (K): C 177.609 177.609 177.487 0.122 RESID 101 (K): CA 57.734 57.734 57.399 0.335 RESID 101 (K): CB 31.574 31.574 31.615 -0.041 RESID 101 (K): H 8.164 8.164 7.746 0.418 RESID 102 (E): N 115.711 115.711 117.820 -2.109 RESID 102 (E): HA 4.272 4.272 4.127 0.145 RESID 102 (E): C 174.433 174.433 176.085 -1.652 RESID 102 (E): CA 56.337 56.337 56.243 0.094 RESID 102 (E): CB 31.222 31.222 29.681 1.540 RESID 102 (E): H 6.833 6.833 7.388 -0.555 RESID 103 (E): N 112.620 112.620 113.882 -1.262 RESID 103 (E): HA 2.649 2.649 2.994 -0.345 RESID 103 (E): C 174.956 174.956 175.424 -0.468 RESID 103 (E): CA 57.082 57.082 57.358 -0.276 RESID 103 (E): CB 26.081 26.081 27.707 -1.626 RESID 103 (E): H 7.640 7.640 7.427 0.213 RESID 104 (K): N 121.427 121.427 120.354 1.073 RESID 104 (K): HA 4.468 4.468 4.313 0.155 RESID 104 (K): C 177.520 177.520 176.277 1.243 RESID 104 (K): CA 53.824 53.824 54.973 -1.149 RESID 104 (K): CB 30.922 30.922 30.943 -0.021 RESID 104 (K): H 7.772 7.772 8.009 -0.237 RESID 105 (Y): N 117.967 117.967 119.974 -2.007 RESID 105 (Y): HA 3.947 3.947 4.209 -0.262 RESID 105 (Y): C 177.255 177.255 177.848 -0.593 RESID 105 (Y): CA 62.596 62.596 61.560 1.036 RESID 105 (Y): CB 38.484 38.484 37.916 0.569 RESID 105 (Y): H 6.795 6.795 7.523 -0.728 RESID 106 (K): N 119.458 119.458 119.440 0.018 RESID 106 (K): HA 3.975 3.975 3.963 0.012 RESID 106 (K): C 179.224 179.224 178.830 0.394 RESID 106 (K): CA 60.318 60.318 59.794 0.524 RESID 106 (K): CB 31.858 31.858 31.707 0.151 RESID 106 (K): H 8.743 8.743 8.423 0.320 RESID 107 (D): N 119.634 119.634 119.539 0.095 RESID 107 (D): HA 4.195 4.195 4.329 -0.134 RESID 107 (D): C 177.520 177.520 177.939 -0.419 RESID 107 (D): CA 57.196 57.196 56.638 0.558 RESID 107 (D): CB 39.787 39.787 40.226 -0.439 RESID 107 (D): H 7.483 7.483 7.528 -0.045 RESID 108 (A): N 120.467 120.467 124.078 -3.611 RESID 108 (A): HA 4.053 4.053 4.091 -0.038 RESID 108 (A): C 177.963 177.963 179.427 -1.464 RESID 108 (A): CA 56.058 56.058 55.362 0.695 RESID 108 (A): CB 17.795 17.795 18.631 -0.836 RESID 108 (A): H 8.039 8.039 8.215 -0.176 RESID 109 (I): N 116.973 116.973 117.913 -0.940 RESID 109 (I): HA 3.882 3.882 3.927 -0.045 RESID 109 (I): C 177.475 177.475 177.791 -0.316 RESID 109 (I): CA 65.947 65.947 66.166 -0.219 RESID 109 (I): CB 39.394 39.394 37.921 1.473 RESID 109 (I): H 8.305 8.305 8.439 -0.134 RESID 110 (H): N 119.014 119.014 120.805 -1.791 RESID 110 (H): HA 4.232 4.232 4.008 0.224 RESID 110 (H): C 178.494 178.494 177.026 1.468 RESID 110 (H): CA 59.968 59.968 60.523 -0.555 RESID 110 (H): CB 29.898 29.898 29.677 0.221 RESID 110 (H): H 7.644 7.644 7.614 0.030 RESID 111 (F): N 116.069 116.069 117.318 -1.249 RESID 111 (F): HA 3.947 3.947 4.284 -0.337 RESID 111 (F): C 178.919 178.919 178.165 0.754 RESID 111 (F): CA 63.889 63.889 61.479 2.410 RESID 111 (F): CB 38.742 38.742 38.694 0.048 RESID 111 (F): H 7.731 7.731 8.180 -0.449 RESID 112 (Y): N 122.350 122.350 120.173 2.177 RESID 112 (Y): HA 4.592 4.592 4.142 0.450 RESID 112 (Y): C 178.759 178.759 178.020 0.739 RESID 112 (Y): CA 58.696 58.696 60.158 -1.462 RESID 112 (Y): CB 36.262 36.262 37.732 -1.470 RESID 112 (Y): H 9.586 9.586 8.662 0.924 RESID 113 (N): N 118.773 118.773 116.872 1.901 RESID 113 (N): HA 4.536 4.536 4.366 0.170 RESID 113 (N): C 179.016 179.016 177.813 1.203 RESID 113 (N): CA 56.710 56.710 56.226 0.484 RESID 113 (N): CB 37.532 37.532 38.357 -0.825 RESID 113 (N): H 8.939 8.939 8.515 0.424 RESID 114 (K): N 121.153 121.153 118.686 2.467 RESID 114 (K): HA 3.761 3.761 3.746 0.015 RESID 114 (K): C 178.601 178.601 178.331 0.270 RESID 114 (K): CA 59.409 59.409 58.576 0.833 RESID 114 (K): CB 30.541 30.541 31.244 -0.703 RESID 114 (K): H 7.343 7.343 7.665 -0.322 RESID 115 (S): N 112.124 112.124 115.982 -3.858 RESID 115 (S): HA 4.208 4.208 4.305 -0.097 RESID 115 (S): C 176.635 176.635 176.296 0.339 RESID 115 (S): CA 62.616 62.616 61.712 0.904 RESID 115 (S): CB 63.713 63.713 63.091 0.622 RESID 115 (S): H 8.017 8.017 7.851 0.166 RESID 116 (L): N 117.778 117.778 120.893 -3.115 RESID 116 (L): HA 4.151 4.151 4.066 0.085 RESID 116 (L): C 178.034 178.034 178.584 -0.550 RESID 116 (L): CA 57.010 57.010 57.037 -0.027 RESID 116 (L): CB 42.114 42.114 40.694 1.420 RESID 116 (L): H 8.741 8.741 8.249 0.492 RESID 117 (A): N 119.035 119.035 120.113 -1.078 RESID 117 (A): HA 4.049 4.049 4.051 -0.002 RESID 117 (A): C 179.291 179.291 179.362 -0.071 RESID 117 (A): CA 54.031 54.031 54.280 -0.249 RESID 117 (A): CB 18.189 18.189 18.799 -0.611 RESID 117 (A): H 7.657 7.657 7.658 -0.001 RESID 118 (E): N 116.735 116.735 116.393 0.342 RESID 118 (E): HA 4.352 4.352 4.379 -0.027 RESID 118 (E): C 176.847 176.847 176.623 0.224 RESID 118 (E): CA 57.641 57.641 57.425 0.216 RESID 118 (E): CB 30.395 30.395 31.692 -1.298 RESID 118 (E): H 7.318 7.318 7.723 -0.405 RESID 119 (H): N 117.007 117.007 119.606 -2.599 RESID 119 (H): HA 4.792 4.792 4.855 -0.063 RESID 119 (H): C 172.886 172.886 173.494 -0.608 RESID 119 (H): CA 55.779 55.779 54.865 0.913 RESID 119 (H): CB 33.689 33.689 31.858 1.831 RESID 119 (H): H 8.399 8.399 8.639 -0.240 RESID 120 (R): N 130.659 130.659 127.754 2.905 RESID 120 (R): HA 4.152 4.152 4.239 -0.087 RESID 120 (R): C 175.063 175.063 174.952 0.111 RESID 120 (R): CA 57.827 57.827 57.178 0.649 RESID 120 (R): CB 29.737 29.737 30.064 -0.327 RESID 120 (R): H 8.806 8.806 8.804 0.002 RESID 121 (T): N 113.999 113.999 119.655 -5.656 RESID 121 (T): HA 4.787 4.787 4.742 0.045 RESID 121 (T): C 173.217 173.217 173.526 -0.309 RESID 121 (T): CA 57.638 57.638 58.706 -1.068 RESID 121 (T): CB 70.679 70.679 70.799 -0.120 RESID 121 (T): H 6.599 6.599 7.961 -1.362 RESID 122 (P): HA 4.256 4.256 4.112 0.144 RESID 122 (P): CA 64.809 64.809 65.647 -0.838 RESID 122 (P): CB 31.760 31.760 31.866 -0.106 RESID 123 (D): N 115.898 115.898 117.149 -1.251 RESID 123 (D): HA 4.292 4.292 4.366 -0.074 RESID 123 (D): C 178.477 178.477 178.223 0.254 RESID 123 (D): CA 56.844 56.844 57.393 -0.549 RESID 123 (D): CB 40.159 40.159 40.598 -0.439 RESID 123 (D): H 8.642 8.642 8.731 -0.089 RESID 124 (V): N 119.650 119.650 118.872 0.778 RESID 124 (V): HA 3.332 3.332 3.377 -0.045 RESID 124 (V): C 177.166 177.166 177.489 -0.323 RESID 124 (V): CA 66.133 66.133 65.593 0.540 RESID 124 (V): CB 31.129 31.129 31.653 -0.524 RESID 124 (V): H 7.045 7.045 7.293 -0.248 RESID 125 (L): N 121.626 121.626 121.318 0.308 RESID 125 (L): HA 3.927 3.927 3.828 0.099 RESID 125 (L): C 178.548 178.548 178.066 0.482 RESID 125 (L): CA 58.671 58.671 58.429 0.242 RESID 125 (L): CB 41.866 41.866 41.680 0.186 RESID 125 (L): H 7.547 7.547 8.217 -0.670 RESID 126 (K): N 117.377 117.377 119.430 -2.053 RESID 126 (K): HA 4.014 4.014 3.810 0.204 RESID 126 (K): C 179.345 179.345 178.937 0.408 RESID 126 (K): CA 59.462 59.462 59.667 -0.205 RESID 126 (K): CB 32.367 32.367 32.143 0.224 RESID 126 (K): H 7.795 7.795 8.348 -0.553 RESID 127 (K): N 119.985 119.985 118.401 1.584 RESID 127 (K): HA 3.903 3.903 3.885 0.018 RESID 127 (K): C 177.910 177.910 178.435 -0.525 RESID 127 (K): CA 58.127 58.127 58.231 -0.104 RESID 127 (K): CB 31.595 31.595 31.463 0.132 RESID 127 (K): H 7.342 7.342 8.177 -0.835 RESID 128 (C): N 119.772 119.772 120.051 -0.279 RESID 128 (C): HA 4.071 4.071 4.165 -0.094 RESID 128 (C): C 176.718 176.718 176.771 -0.053 RESID 128 (C): CA 63.133 63.133 62.468 0.666 RESID 128 (C): CB 26.288 26.288 26.625 -0.337 RESID 128 (C): H 8.271 8.271 8.330 -0.059 RESID 129 (Q): N 117.454 117.454 118.529 -1.075 RESID 129 (Q): HA 4.163 4.163 3.994 0.169 RESID 129 (Q): C 179.492 179.492 178.417 1.075 RESID 129 (Q): CA 59.037 59.037 58.837 0.200 RESID 129 (Q): CB 28.057 28.057 28.326 -0.269 RESID 129 (Q): H 8.277 8.277 8.051 0.226 RESID 130 (Q): N 120.672 120.672 120.353 0.319 RESID 130 (Q): HA 4.124 4.124 4.069 0.055 RESID 130 (Q): C 178.388 178.388 178.255 0.133 RESID 130 (Q): CA 59.130 59.130 58.957 0.173 RESID 130 (Q): CB 28.336 28.336 28.739 -0.404 RESID 130 (Q): H 8.209 8.209 7.744 0.465 RESID 131 (A): N 121.550 121.550 121.641 -0.091 RESID 131 (A): HA 4.022 4.022 4.044 -0.022 RESID 131 (A): C 178.280 178.280 179.381 -1.101 RESID 131 (A): CA 55.499 55.499 55.773 -0.274 RESID 131 (A): CB 18.589 18.589 18.550 0.039 RESID 131 (A): H 8.488 8.488 8.695 -0.207 RESID 132 (E): N 116.853 116.853 118.755 -1.902 RESID 132 (E): HA 3.882 3.882 4.133 -0.251 RESID 132 (E): C 178.937 178.937 179.000 -0.063 RESID 132 (E): CA 59.803 59.803 59.594 0.209 RESID 132 (E): CB 30.321 30.321 29.855 0.466 RESID 132 (E): H 8.516 8.516 8.021 0.495 RESID 133 (K): N 120.138 120.138 118.421 1.717 RESID 133 (K): HA 3.994 3.994 4.140 -0.146 RESID 133 (K): C 178.618 178.618 179.129 -0.511 RESID 133 (K): CA 59.503 59.503 58.940 0.563 RESID 133 (K): CB 32.412 32.412 32.290 0.122 RESID 133 (K): H 7.867 7.867 7.831 0.036 RESID 134 (I): N 119.746 119.746 121.538 -1.792 RESID 134 (I): HA 3.612 3.612 3.618 -0.006 RESID 134 (I): C 178.884 178.884 178.082 0.802 RESID 134 (I): CA 64.902 64.902 64.886 0.016 RESID 134 (I): CB 38.204 38.204 37.642 0.562 RESID 134 (I): H 7.747 7.747 8.439 -0.692 RESID 135 (L): N 119.242 119.242 119.736 -0.494 RESID 135 (L): HA 4.007 4.007 3.973 0.034 RESID 135 (L): C 179.471 179.471 178.092 1.379 RESID 135 (L): CA 57.661 57.661 57.446 0.215 RESID 135 (L): CB 42.304 42.304 41.660 0.644 RESID 135 (L): H 7.735 7.735 8.337 -0.602 RESID 136 (K): N 117.964 117.964 119.688 -1.724 RESID 136 (K): HA 4.161 4.161 4.270 -0.109 RESID 136 (K): C 178.246 178.246 177.752 0.494 RESID 136 (K): CA 58.119 58.119 58.166 -0.047 RESID 136 (K): CB 32.440 32.440 31.986 0.454 RESID 136 (K): H 7.810 7.810 7.664 0.146 RESID 137 (E): N 117.818 117.818 118.287 -0.469 RESID 137 (E): HA 4.245 4.245 4.206 0.039 RESID 137 (E): C 177.095 177.095 178.196 -1.101 RESID 137 (E): CA 57.482 57.482 57.860 -0.378 RESID 137 (E): CB 29.640 29.640 30.150 -0.510 RESID 137 (E): H 7.793 7.793 7.731 0.062 RESID 138 (Q): N 118.229 118.229 117.960 0.269 RESID 138 (Q): HA 4.403 4.403 4.212 0.191 RESID 138 (Q): C 175.413 175.413 176.666 -1.253 RESID 138 (Q): CA 55.986 55.986 57.165 -1.179 RESID 138 (Q): CB 29.498 29.498 29.025 0.473 RESID 138 (Q): H 7.737 7.737 7.851 -0.114 N HA C CA CB H RESID 11 (K): -1.578 0.066 0.437 0.404 0.823 -1.028 RESID 12 (K): 0.461 0.094 0.650 -0.318 0.226 -0.305 RESID 13 (Q): 0.613 0.080 0.616 -0.191 -0.346 0.706 RESID 14 (A): 0.886 -0.089 -0.574 0.597 0.669 -0.159 RESID 15 (L): -1.771 0.062 0.605 0.411 0.410 0.108 RESID 16 (K): 0.064 0.120 0.603 -0.027 -0.212 -0.080 RESID 17 (E): -0.315 -0.022 0.066 0.446 -0.467 -0.466 RESID 18 (K): -0.370 -0.397 -0.846 0.183 -1.505 0.400 RESID 19 (E): -0.622 0.052 0.418 -0.166 -0.329 -0.128 RESID 20 (L): 0.428 0.013 2.106 0.212 -0.350 -0.596 RESID 21 (G): 1.998 ----- -1.298 1.050 ----- 0.003 RESID 22 (N): 1.292 -0.103 0.533 0.178 -1.304 0.536 RESID 23 (D): 1.317 0.005 0.246 0.502 0.128 -0.065 RESID 24 (A): -0.341 0.247 0.467 0.473 -1.098 -0.026 RESID 25 (Y): 1.821 -0.033 1.680 -0.152 0.648 0.797 RESID 26 (K): 3.729 -0.132 0.775 0.918 -0.047 0.208 RESID 27 (K): -0.043 -0.114 -0.078 0.927 -0.148 -0.144 RESID 28 (K): -1.554 -0.030 -0.923 -0.262 -2.186 0.543 RESID 29 (D): -1.211 0.146 1.028 -2.519 -1.081 0.028 RESID 30 (F): -0.160 0.132 0.060 -2.319 -1.224 -0.374 RESID 31 (D): 1.684 0.091 0.804 -0.519 -0.230 -0.188 RESID 32 (T): 2.173 -0.248 -0.243 0.080 -1.268 -0.547 RESID 33 (A): -3.098 -0.088 -1.216 1.251 -0.074 -0.457 RESID 34 (L): -3.270 -0.233 -0.924 0.914 0.915 -0.448 RESID 35 (K): -2.136 0.063 1.099 0.738 -0.003 -0.540 RESID 36 (H): -1.346 -0.011 0.006 0.410 -1.740 -0.367 RESID 37 (Y): -1.674 0.278 0.086 -0.944 0.260 0.011 RESID 38 (D): 0.656 0.099 0.365 0.299 0.138 0.556 RESID 39 (K): 0.433 0.124 -0.228 -0.682 -0.880 -0.441 RESID 40 (A): 0.796 -0.145 -1.370 0.599 -1.502 -0.363 RESID 41 (K): -2.495 -0.217 -0.688 -0.216 -0.458 -0.159 RESID 42 (E): -1.713 -0.186 0.557 0.103 0.606 -0.206 RESID 43 (L): -0.695 0.013 0.219 -0.563 0.740 -0.184 RESID 44 (D): -0.634 0.058 -1.195 0.074 -0.402 -0.019 RESID 45 (P): ----- 0.308 0.808 0.346 0.388 ----- RESID 46 (T): -1.503 -0.040 -1.144 0.239 0.060 -0.150 RESID 47 (N): -2.216 -0.325 0.285 -0.027 -0.057 -0.570 RESID 48 (M): -0.737 -0.298 -0.465 0.198 0.857 0.150 RESID 49 (T): -2.683 0.082 -0.301 -1.009 -0.275 0.267 RESID 50 (Y): 0.696 0.246 -0.908 -1.428 -1.162 -0.924 RESID 51 (I): -2.359 0.309 1.361 -0.381 0.673 -0.133 RESID 52 (T): -1.073 -0.175 1.393 0.352 -0.640 -0.009 RESID 53 (N): 1.515 0.090 0.099 -0.282 -1.729 0.291 RESID 54 (Q): -1.844 -0.021 0.056 0.779 0.750 -0.706 RESID 55 (A): -0.773 -0.059 -0.111 0.844 1.186 0.314 RESID 56 (A): 0.157 -0.133 0.186 0.491 -0.384 0.086 RESID 57 (V): -1.397 -0.706 -0.357 1.120 -0.824 -0.252 RESID 58 (Y): -3.198 -0.074 -0.596 2.034 -0.675 -0.137 RESID 59 (F): 0.441 -0.059 1.607 0.298 -0.638 0.095 RESID 60 (E): 3.442 0.018 0.629 0.764 -0.115 0.269 RESID 61 (K): -0.951 0.038 -0.802 0.354 -0.287 -0.344 RESID 62 (G): 0.552 ----- -0.768 0.160 ----- -0.142 RESID 63 (D): -1.666 -0.080 0.610 -1.145 -0.206 -0.277 RESID 64 (Y): -0.122 -0.179 0.718 -0.062 -0.791 -0.364 RESID 65 (N): -0.170 0.020 0.132 0.276 0.227 0.474 RESID 66 (K): 0.323 -0.045 0.068 -0.633 0.116 -0.822 RESID 67 (C): -2.147 -0.146 -0.250 -0.131 -1.254 0.075 RESID 68 (R): -0.664 0.232 -0.669 1.091 1.496 0.477 RESID 69 (E): -1.314 -0.028 1.417 0.310 0.623 0.261 RESID 70 (L): -0.122 0.093 0.151 -0.253 0.158 -0.296 RESID 71 (C): -0.159 0.028 0.088 0.688 1.465 0.469 RESID 72 (E): -1.199 0.048 0.949 0.929 0.336 0.704 RESID 73 (K): 0.584 0.134 -0.451 -0.409 -0.418 0.317 RESID 74 (A): -1.337 -0.046 -0.324 -0.125 0.223 0.354 RESID 75 (I): 0.012 -0.184 -1.067 0.623 0.839 -0.522 RESID 76 (E): -0.816 0.055 0.637 0.527 0.417 -0.507 RESID 77 (V): 1.216 0.026 0.858 0.034 1.283 -0.377 RESID 78 (G): 3.070 ----- 0.807 1.195 ----- 0.420 RESID 79 (R): 0.431 -0.020 2.945 0.971 -0.620 0.433 RESID 80 (E): 0.578 0.013 0.039 0.128 -0.110 0.145 RESID 81 (N): -2.373 0.198 -1.861 0.808 0.541 -0.375 RESID 82 (R): -0.493 0.001 0.863 0.352 -0.043 -0.137 RESID 83 (E): -0.933 -0.162 -0.230 0.498 -0.602 0.233 RESID 84 (D): 1.324 0.075 1.134 -0.074 1.623 0.119 RESID 85 (Y): 0.978 0.045 0.362 0.486 -0.468 -0.118 RESID 86 (R): 1.018 -0.551 0.984 -0.226 0.277 0.166 RESID 87 (Q): -3.422 0.049 1.641 -0.651 0.889 -0.807 RESID 88 (I): 1.200 -0.219 0.190 -0.374 -0.849 -0.609 RESID 89 (A): -1.771 -0.030 1.928 0.745 1.919 -0.064 RESID 90 (K): 1.860 0.046 0.219 1.410 1.154 -0.091 RESID 91 (A): 0.841 0.067 0.214 0.663 -0.253 -0.359 RESID 92 (Y): -3.538 0.405 0.563 0.125 0.769 -0.605 RESID 93 (A): -0.558 -0.057 -1.259 0.601 -0.325 -0.441 RESID 94 (R): 0.481 0.065 0.325 -0.275 -2.241 0.187 RESID 95 (I): -0.071 -0.224 2.243 1.427 0.375 -0.736 RESID 96 (G): 2.156 ----- -1.231 1.644 ----- -0.173 RESID 97 (N): -0.180 -0.076 -0.196 0.111 -0.991 0.927 RESID 98 (S): 1.648 -0.367 -2.630 0.176 -0.493 0.069 RESID 99 (Y): -0.601 0.056 0.666 1.218 -0.639 -0.455 RESID 100 (F): 3.957 -0.363 2.779 0.526 0.700 0.408 RESID 101 (K): 1.555 0.146 0.122 0.335 -0.041 0.418 RESID 102 (E): -2.109 0.145 -1.652 0.094 1.540 -0.555 RESID 103 (E): -1.262 -0.345 -0.468 -0.276 -1.626 0.213 RESID 104 (K): 1.073 0.155 1.243 -1.149 -0.021 -0.237 RESID 105 (Y): -2.007 -0.262 -0.593 1.036 0.569 -0.728 RESID 106 (K): 0.018 0.012 0.394 0.524 0.151 0.320 RESID 107 (D): 0.095 -0.134 -0.419 0.558 -0.439 -0.045 RESID 108 (A): -3.611 -0.038 -1.464 0.695 -0.836 -0.176 RESID 109 (I): -0.940 -0.045 -0.316 -0.219 1.473 -0.134 RESID 110 (H): -1.791 0.224 1.468 -0.555 0.221 0.030 RESID 111 (F): -1.249 -0.337 0.754 2.410 0.048 -0.449 RESID 112 (Y): 2.177 0.450 0.739 -1.462 -1.470 0.924 RESID 113 (N): 1.901 0.170 1.203 0.484 -0.825 0.424 RESID 114 (K): 2.467 0.015 0.270 0.833 -0.703 -0.322 RESID 115 (S): -3.858 -0.097 0.339 0.904 0.622 0.166 RESID 116 (L): -3.115 0.085 -0.550 -0.027 1.420 0.492 RESID 117 (A): -1.078 -0.002 -0.071 -0.249 -0.611 -0.001 RESID 118 (E): 0.342 -0.027 0.224 0.216 -1.298 -0.405 RESID 119 (H): -2.599 -0.063 -0.608 0.913 1.831 -0.240 RESID 120 (R): 2.905 -0.087 0.111 0.649 -0.327 0.002 RESID 121 (T): -5.656 0.045 -0.309 -1.068 -0.120 -1.362 RESID 122 (P): ----- 0.144 ----- -0.838 -0.106 ----- RESID 123 (D): -1.251 -0.074 0.254 -0.549 -0.439 -0.089 RESID 124 (V): 0.778 -0.045 -0.323 0.540 -0.524 -0.248 RESID 125 (L): 0.308 0.099 0.482 0.242 0.186 -0.670 RESID 126 (K): -2.053 0.204 0.408 -0.205 0.224 -0.553 RESID 127 (K): 1.584 0.018 -0.525 -0.104 0.132 -0.835 RESID 128 (C): -0.279 -0.094 -0.053 0.666 -0.337 -0.059 RESID 129 (Q): -1.075 0.169 1.075 0.200 -0.269 0.226 RESID 130 (Q): 0.319 0.055 0.133 0.173 -0.404 0.465 RESID 131 (A): -0.091 -0.022 -1.101 -0.274 0.039 -0.207 RESID 132 (E): -1.902 -0.251 -0.063 0.209 0.466 0.495 RESID 133 (K): 1.717 -0.146 -0.511 0.563 0.122 0.036 RESID 134 (I): -1.792 -0.006 0.802 0.016 0.562 -0.692 RESID 135 (L): -0.494 0.034 1.379 0.215 0.644 -0.602 RESID 136 (K): -1.724 -0.109 0.494 -0.047 0.454 0.146 RESID 137 (E): -0.469 0.039 -1.101 -0.378 -0.510 0.062 RESID 138 (Q): 0.269 0.191 -1.253 -1.179 0.473 -0.114 DATA CS_STAT_INFO N RMS: 1.733 ppm Count: 127 Average Difference: 0.362 +/- 1.701 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 133 Average Difference: 0.012 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 128 Average Difference: -0.149 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 0.771 ppm Count: 129 Average Difference: -0.200 +/- 0.747 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 125 Average Difference: 0.083 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 127 Average Difference: 0.093 +/- 0.421 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 122.285 -4.582 RESID 10 (N): HA 4.524 4.524 4.420 0.104 RESID 10 (N): C 177.151 177.151 176.907 0.244 RESID 10 (N): CA 56.552 56.552 55.803 0.749 RESID 10 (N): CB 36.901 36.901 37.809 -0.908 RESID 10 (N): H 8.639 8.639 8.889 -0.250 RESID 11 (K): N 119.205 119.205 120.821 -1.616 RESID 11 (K): HA 4.059 4.059 4.051 0.008 RESID 11 (K): C 178.916 178.916 178.195 0.721 RESID 11 (K): CA 60.061 60.061 59.632 0.429 RESID 11 (K): CB 32.691 32.691 31.957 0.734 RESID 11 (K): H 7.559 7.559 8.195 -0.636 RESID 12 (K): N 119.881 119.881 118.064 1.817 RESID 12 (K): HA 4.055 4.055 4.190 -0.135 RESID 12 (K): C 179.607 179.607 179.556 0.051 RESID 12 (K): CA 59.430 59.430 58.266 1.164 RESID 12 (K): CB 32.412 32.412 32.011 0.401 RESID 12 (K): H 7.907 7.907 7.682 0.225 RESID 13 (Q): N 119.409 119.409 118.809 0.600 RESID 13 (Q): HA 4.104 4.104 4.041 0.063 RESID 13 (Q): C 178.532 178.532 178.065 0.467 RESID 13 (Q): CA 58.458 58.458 58.587 -0.129 RESID 13 (Q): CB 28.259 28.259 28.040 0.219 RESID 13 (Q): H 8.338 8.338 7.906 0.432 RESID 14 (A): N 123.211 123.211 123.615 -0.404 RESID 14 (A): HA 3.772 3.772 3.836 -0.064 RESID 14 (A): C 178.458 178.458 178.737 -0.279 RESID 14 (A): CA 55.800 55.800 55.140 0.660 RESID 14 (A): CB 18.915 18.915 18.144 0.771 RESID 14 (A): H 8.327 8.327 8.458 -0.131 RESID 15 (L): N 117.307 117.307 119.710 -2.403 RESID 15 (L): HA 4.165 4.165 4.219 -0.054 RESID 15 (L): C 179.730 179.730 178.476 1.254 RESID 15 (L): CA 57.941 57.941 57.917 0.024 RESID 15 (L): CB 42.085 42.085 41.110 0.975 RESID 15 (L): H 7.655 7.655 7.582 0.073 RESID 16 (K): N 119.952 119.952 120.016 -0.064 RESID 16 (K): HA 4.111 4.111 4.205 -0.094 RESID 16 (K): C 179.415 179.415 178.756 0.659 RESID 16 (K): CA 58.944 58.944 59.356 -0.412 RESID 16 (K): CB 31.595 31.595 32.296 -0.701 RESID 16 (K): H 7.367 7.367 7.467 -0.100 RESID 17 (E): N 119.005 119.005 119.242 -0.237 RESID 17 (E): HA 3.975 3.975 3.968 0.007 RESID 17 (E): C 179.079 179.079 178.802 0.277 RESID 17 (E): CA 59.337 59.337 58.764 0.573 RESID 17 (E): CB 28.601 28.601 28.952 -0.351 RESID 17 (E): H 7.980 7.980 8.313 -0.333 RESID 18 (K): N 120.489 120.489 120.768 -0.279 RESID 18 (K): HA 3.783 3.783 3.952 -0.169 RESID 18 (K): C 178.069 178.069 178.752 -0.683 RESID 18 (K): CA 60.251 60.251 60.012 0.239 RESID 18 (K): CB 31.055 31.055 32.522 -1.466 RESID 18 (K): H 8.613 8.613 8.080 0.533 RESID 19 (E): N 119.479 119.479 120.012 -0.533 RESID 19 (E): HA 4.087 4.087 3.984 0.103 RESID 19 (E): C 179.398 179.398 178.940 0.458 RESID 19 (E): CA 59.448 59.448 59.419 0.029 RESID 19 (E): CB 29.267 29.267 29.542 -0.275 RESID 19 (E): H 7.922 7.922 7.810 0.112 RESID 20 (L): N 120.554 120.554 120.194 0.360 RESID 20 (L): HA 3.904 3.904 3.832 0.072 RESID 20 (L): C 181.275 181.275 179.081 2.194 RESID 20 (L): CA 57.742 57.742 57.587 0.155 RESID 20 (L): CB 40.112 40.112 40.391 -0.279 RESID 20 (L): H 7.863 7.863 8.546 -0.683 RESID 21 (G): N 109.231 109.231 106.797 2.434 RESID 21 (G): C 174.385 174.385 175.474 -1.089 RESID 21 (G): CA 48.076 48.076 46.725 1.351 RESID 21 (G): H 8.665 8.665 8.383 0.282 RESID 22 (N): N 122.002 122.002 120.894 1.108 RESID 22 (N): HA 4.626 4.626 4.465 0.161 RESID 22 (N): C 177.991 177.991 177.177 0.814 RESID 22 (N): CA 55.520 55.520 56.253 -0.733 RESID 22 (N): CB 37.460 37.460 38.712 -1.252 RESID 22 (N): H 9.024 9.024 8.000 1.024 RESID 23 (D): N 121.793 121.793 120.563 1.230 RESID 23 (D): HA 4.415 4.415 4.365 0.050 RESID 23 (D): C 178.140 178.140 178.008 0.132 RESID 23 (D): CA 57.755 57.755 57.336 0.419 RESID 23 (D): CB 40.997 40.997 40.919 0.078 RESID 23 (D): H 8.195 8.195 8.136 0.059 RESID 24 (A): N 121.170 121.170 122.016 -0.846 RESID 24 (A): HA 4.195 4.195 3.946 0.249 RESID 24 (A): C 179.327 179.327 178.895 0.432 RESID 24 (A): CA 55.091 55.091 54.552 0.539 RESID 24 (A): CB 17.389 17.389 18.343 -0.955 RESID 24 (A): H 7.467 7.467 7.684 -0.217 RESID 25 (Y): N 121.325 121.325 119.782 1.543 RESID 25 (Y): HA 3.831 3.831 3.888 -0.057 RESID 25 (Y): C 179.867 179.867 178.098 1.769 RESID 25 (Y): CA 61.572 61.572 62.062 -0.490 RESID 25 (Y): CB 39.214 39.214 38.656 0.558 RESID 25 (Y): H 9.096 9.096 8.406 0.690 RESID 26 (K): N 120.929 120.929 119.322 1.607 RESID 26 (K): HA 3.994 3.994 4.123 -0.129 RESID 26 (K): C 177.839 177.839 177.087 0.752 RESID 26 (K): CA 59.247 59.247 58.283 0.964 RESID 26 (K): CB 32.440 32.440 32.293 0.147 RESID 26 (K): H 8.366 8.366 7.705 0.661 RESID 27 (K): N 117.106 117.106 117.741 -0.635 RESID 27 (K): HA 4.232 4.232 4.245 -0.013 RESID 27 (K): C 175.324 175.324 175.499 -0.175 RESID 27 (K): CA 56.265 56.265 55.880 0.385 RESID 27 (K): CB 32.526 32.526 32.028 0.498 RESID 27 (K): H 7.177 7.177 7.137 0.040 RESID 28 (K): N 113.543 113.543 114.449 -0.906 RESID 28 (K): HA 2.681 2.681 2.827 -0.146 RESID 28 (K): C 174.474 174.474 175.218 -0.744 RESID 28 (K): CA 56.903 56.903 57.568 -0.665 RESID 28 (K): CB 28.111 28.111 30.139 -2.028 RESID 28 (K): H 7.723 7.723 7.391 0.332 RESID 29 (D): N 119.251 119.251 119.845 -0.594 RESID 29 (D): HA 4.797 4.797 4.759 0.038 RESID 29 (D): C 177.042 177.042 176.045 0.997 RESID 29 (D): CA 51.142 51.142 53.073 -1.931 RESID 29 (D): CB 38.331 38.331 38.938 -0.607 RESID 29 (D): H 7.992 7.992 8.021 -0.029 RESID 30 (F): N 120.112 120.112 119.319 0.793 RESID 30 (F): HA 4.255 4.255 4.118 0.137 RESID 30 (F): C 177.308 177.308 177.028 0.280 RESID 30 (F): CA 60.132 60.132 62.708 -2.576 RESID 30 (F): CB 37.682 37.682 38.641 -0.959 RESID 30 (F): H 7.265 7.265 7.443 -0.178 RESID 31 (D): N 119.332 119.332 117.773 1.559 RESID 31 (D): HA 4.466 4.466 4.344 0.122 RESID 31 (D): C 179.221 179.221 178.490 0.731 RESID 31 (D): CA 57.756 57.756 57.496 0.260 RESID 31 (D): CB 39.998 39.998 40.028 -0.029 RESID 31 (D): H 8.665 8.665 8.845 -0.180 RESID 32 (T): N 118.678 118.678 116.567 2.111 RESID 32 (T): HA 3.793 3.793 4.028 -0.235 RESID 32 (T): C 175.714 175.714 176.199 -0.485 RESID 32 (T): CA 65.831 65.831 65.583 0.248 RESID 32 (T): CB 67.220 67.220 68.751 -1.531 RESID 32 (T): H 7.344 7.344 7.278 0.066 RESID 33 (A): N 123.065 123.065 126.429 -3.364 RESID 33 (A): HA 3.894 3.894 4.157 -0.263 RESID 33 (A): C 178.029 178.029 179.390 -1.361 RESID 33 (A): CA 56.260 56.260 55.300 0.960 RESID 33 (A): CB 18.047 18.047 18.414 -0.367 RESID 33 (A): H 8.030 8.030 8.741 -0.711 RESID 34 (L): N 114.841 114.841 118.768 -3.927 RESID 34 (L): HA 3.999 3.999 4.285 -0.286 RESID 34 (L): C 178.161 178.161 179.079 -0.918 RESID 34 (L): CA 58.525 58.525 57.920 0.605 RESID 34 (L): CB 42.114 42.114 41.084 1.030 RESID 34 (L): H 8.137 8.137 8.623 -0.486 RESID 35 (K): N 118.138 118.138 119.967 -1.829 RESID 35 (K): HA 4.054 4.054 3.952 0.102 RESID 35 (K): C 180.071 180.071 179.042 1.029 RESID 35 (K): CA 59.562 59.562 59.049 0.513 RESID 35 (K): CB 31.857 31.857 31.880 -0.023 RESID 35 (K): H 7.282 7.282 7.959 -0.677 RESID 36 (H): N 118.114 118.114 119.230 -1.116 RESID 36 (H): HA 4.476 4.476 4.443 0.033 RESID 36 (H): C 177.998 177.998 178.004 -0.006 RESID 36 (H): CA 59.763 59.763 59.559 0.204 RESID 36 (H): CB 28.203 28.203 29.916 -1.713 RESID 36 (H): H 7.441 7.441 7.979 -0.538 RESID 37 (Y): N 118.564 118.564 120.580 -2.016 RESID 37 (Y): HA 4.526 4.526 4.192 0.334 RESID 37 (Y): C 178.102 178.102 178.131 -0.029 RESID 37 (Y): CA 58.850 58.850 61.136 -2.286 RESID 37 (Y): CB 37.550 37.550 37.659 -0.109 RESID 37 (Y): H 8.687 8.687 8.613 0.074 RESID 38 (D): N 119.837 119.837 118.794 1.043 RESID 38 (D): HA 4.466 4.466 4.420 0.046 RESID 38 (D): C 178.674 178.674 178.553 0.121 RESID 38 (D): CA 57.648 57.648 57.372 0.276 RESID 38 (D): CB 40.916 40.916 40.959 -0.043 RESID 38 (D): H 8.889 8.889 8.550 0.339 RESID 39 (K): N 120.361 120.361 120.204 0.157 RESID 39 (K): HA 4.135 4.135 4.021 0.114 RESID 39 (K): C 178.441 178.441 178.568 -0.127 RESID 39 (K): CA 58.144 58.144 58.783 -0.639 RESID 39 (K): CB 31.169 31.169 32.015 -0.846 RESID 39 (K): H 7.491 7.491 7.987 -0.496 RESID 40 (A): N 121.644 121.644 120.612 1.032 RESID 40 (A): HA 3.651 3.651 3.803 -0.152 RESID 40 (A): C 177.643 177.643 178.994 -1.351 RESID 40 (A): CA 55.836 55.836 55.211 0.625 RESID 40 (A): CB 16.420 16.420 17.882 -1.462 RESID 40 (A): H 8.268 8.268 8.512 -0.244 RESID 41 (K): N 116.080 116.080 119.295 -3.215 RESID 41 (K): HA 4.185 4.185 4.497 -0.312 RESID 41 (K): C 177.820 177.820 177.911 -0.091 RESID 41 (K): CA 58.598 58.598 58.611 -0.014 RESID 41 (K): CB 32.158 32.158 32.650 -0.492 RESID 41 (K): H 7.843 7.843 7.710 0.133 RESID 42 (E): N 117.455 117.455 118.902 -1.447 RESID 42 (E): HA 3.964 3.964 4.150 -0.186 RESID 42 (E): C 179.200 179.200 178.336 0.864 RESID 42 (E): CA 58.659 58.659 58.799 -0.140 RESID 42 (E): CB 30.102 30.102 29.994 0.107 RESID 42 (E): H 7.648 7.648 7.777 -0.129 RESID 43 (L): N 118.635 118.635 118.585 0.050 RESID 43 (L): HA 4.155 4.155 4.204 -0.049 RESID 43 (L): C 177.325 177.325 176.888 0.437 RESID 43 (L): CA 56.839 56.839 57.860 -1.021 RESID 43 (L): CB 43.710 43.710 42.905 0.805 RESID 43 (L): H 7.896 7.896 7.965 -0.069 RESID 44 (D): N 115.803 115.803 117.175 -1.372 RESID 44 (D): HA 5.126 5.126 5.062 0.064 RESID 44 (D): C 173.760 173.760 175.370 -1.610 RESID 44 (D): CA 51.218 51.218 50.964 0.254 RESID 44 (D): CB 41.574 41.574 42.158 -0.584 RESID 44 (D): H 8.135 8.135 8.252 -0.117 RESID 45 (P): HA 4.942 4.942 4.550 0.392 RESID 45 (P): C 177.821 177.821 177.303 0.518 RESID 45 (P): CA 64.370 64.370 64.387 -0.017 RESID 45 (P): CB 32.727 32.727 32.384 0.343 RESID 46 (T): N 107.971 107.971 110.524 -2.553 RESID 46 (T): HA 4.294 4.294 4.179 0.115 RESID 46 (T): C 172.614 172.614 174.987 -2.373 RESID 46 (T): CA 61.468 61.468 62.858 -1.390 RESID 46 (T): CB 69.093 69.093 68.879 0.214 RESID 46 (T): H 7.774 7.774 8.116 -0.342 RESID 47 (N): N 119.032 119.032 122.073 -3.041 RESID 47 (N): HA 4.697 4.697 4.666 0.031 RESID 47 (N): C 176.334 176.334 176.096 0.238 RESID 47 (N): CA 51.636 51.636 52.088 -0.452 RESID 47 (N): CB 39.596 39.596 38.415 1.181 RESID 47 (N): H 6.934 6.934 7.814 -0.880 RESID 48 (M): N 126.118 126.118 124.935 1.183 RESID 48 (M): HA 3.894 3.894 4.146 -0.252 RESID 48 (M): C 176.775 176.775 176.668 0.107 RESID 48 (M): CA 58.860 58.860 59.422 -0.562 RESID 48 (M): CB 33.061 33.061 31.587 1.474 RESID 48 (M): H 9.810 9.810 8.090 1.720 RESID 49 (T): N 115.234 115.234 117.552 -2.318 RESID 49 (T): HA 4.011 4.011 4.007 0.004 RESID 49 (T): C 176.164 176.164 176.768 -0.604 RESID 49 (T): CA 64.980 64.980 66.891 -1.911 RESID 49 (T): CB 68.242 68.242 68.021 0.221 RESID 49 (T): H 8.090 8.090 7.998 0.092 RESID 50 (Y): N 120.071 120.071 118.943 1.128 RESID 50 (Y): HA 4.486 4.486 4.383 0.103 RESID 50 (Y): C 177.042 177.042 177.772 -0.730 RESID 50 (Y): CA 58.458 58.458 59.436 -0.978 RESID 50 (Y): CB 35.984 35.984 37.249 -1.265 RESID 50 (Y): H 6.527 6.527 7.737 -1.210 RESID 51 (I): N 117.326 117.326 119.811 -2.485 RESID 51 (I): HA 4.126 4.126 3.792 0.334 RESID 51 (I): C 179.150 179.150 177.592 1.558 RESID 51 (I): CA 64.224 64.224 64.633 -0.409 RESID 51 (I): CB 38.432 38.432 37.981 0.451 RESID 51 (I): H 7.199 7.199 7.583 -0.384 RESID 52 (T): N 113.374 113.374 114.230 -0.856 RESID 52 (T): HA 3.858 3.858 3.950 -0.092 RESID 52 (T): C 177.878 177.878 176.553 1.325 RESID 52 (T): CA 65.977 65.977 66.197 -0.220 RESID 52 (T): CB 67.512 67.512 68.549 -1.038 RESID 52 (T): H 8.208 8.208 8.541 -0.333 RESID 53 (N): N 121.924 121.924 119.686 2.238 RESID 53 (N): HA 4.165 4.165 4.320 -0.155 RESID 53 (N): C 177.323 177.323 177.245 0.078 RESID 53 (N): CA 56.151 56.151 55.379 0.772 RESID 53 (N): CB 35.884 35.884 37.488 -1.604 RESID 53 (N): H 8.241 8.241 7.856 0.385 RESID 54 (Q): N 117.889 117.889 120.276 -2.387 RESID 54 (Q): HA 3.934 3.934 3.777 0.157 RESID 54 (Q): C 178.282 178.282 178.105 0.177 RESID 54 (Q): CA 59.963 59.963 59.075 0.888 RESID 54 (Q): CB 29.591 29.591 28.720 0.871 RESID 54 (Q): H 7.182 7.182 7.574 -0.392 RESID 55 (A): N 120.928 120.928 121.530 -0.602 RESID 55 (A): HA 4.114 4.114 4.159 -0.045 RESID 55 (A): C 179.380 179.380 179.405 -0.025 RESID 55 (A): CA 55.950 55.950 55.050 0.900 RESID 55 (A): CB 19.430 19.430 18.266 1.164 RESID 55 (A): H 8.342 8.342 8.175 0.167 RESID 56 (A): N 120.262 120.262 120.129 0.133 RESID 56 (A): HA 3.994 3.994 4.152 -0.158 RESID 56 (A): C 179.699 179.699 179.479 0.220 RESID 56 (A): CA 55.448 55.448 54.850 0.598 RESID 56 (A): CB 17.911 17.911 18.297 -0.386 RESID 56 (A): H 8.054 8.054 7.631 0.422 RESID 57 (V): N 117.872 117.872 119.529 -1.657 RESID 57 (V): HA 3.372 3.372 3.928 -0.556 RESID 57 (V): C 177.644 177.644 177.922 -0.278 RESID 57 (V): CA 67.187 67.187 67.001 0.186 RESID 57 (V): CB 30.667 30.667 31.729 -1.062 RESID 57 (V): H 7.432 7.432 7.596 -0.164 RESID 58 (Y): N 116.392 116.392 119.024 -2.632 RESID 58 (Y): HA 3.954 3.954 4.086 -0.132 RESID 58 (Y): C 177.325 177.325 177.980 -0.655 RESID 58 (Y): CA 64.370 64.370 61.863 2.507 RESID 58 (Y): CB 37.190 37.190 37.766 -0.576 RESID 58 (Y): H 7.658 7.658 7.748 -0.090 RESID 59 (F): N 120.039 120.039 119.784 0.255 RESID 59 (F): HA 3.813 3.813 3.849 -0.036 RESID 59 (F): C 178.548 178.548 177.182 1.366 RESID 59 (F): CA 62.070 62.070 61.156 0.914 RESID 59 (F): CB 38.693 38.693 39.177 -0.484 RESID 59 (F): H 8.591 8.591 8.053 0.538 RESID 60 (E): N 121.020 121.020 117.814 3.206 RESID 60 (E): HA 4.034 4.034 3.990 0.044 RESID 60 (E): C 178.836 178.836 178.131 0.705 RESID 60 (E): CA 58.890 58.890 58.202 0.688 RESID 60 (E): CB 28.860 28.860 28.903 -0.043 RESID 60 (E): H 8.085 8.085 7.850 0.235 RESID 61 (K): N 115.767 115.767 116.447 -0.680 RESID 61 (K): HA 4.074 4.074 4.049 0.025 RESID 61 (K): C 176.582 176.582 177.342 -0.760 RESID 61 (K): CA 57.154 57.154 56.572 0.582 RESID 61 (K): CB 32.774 32.774 33.022 -0.248 RESID 61 (K): H 7.675 7.675 7.887 -0.212 RESID 62 (G): N 107.292 107.292 107.013 0.279 RESID 62 (G): C 172.915 172.915 173.917 -1.002 RESID 62 (G): CA 44.512 44.512 44.455 0.058 RESID 62 (G): H 7.488 7.488 7.631 -0.143 RESID 63 (D): N 120.929 120.929 123.001 -2.072 RESID 63 (D): HA 4.696 4.696 4.776 -0.080 RESID 63 (D): C 175.962 175.962 175.843 0.119 RESID 63 (D): CA 50.920 50.920 52.829 -1.909 RESID 63 (D): CB 39.482 39.482 39.621 -0.139 RESID 63 (D): H 7.865 7.865 8.286 -0.421 RESID 64 (Y): N 122.072 122.072 120.893 1.179 RESID 64 (Y): HA 3.974 3.974 4.016 -0.042 RESID 64 (Y): C 177.839 177.839 177.161 0.678 RESID 64 (Y): CA 60.908 60.908 61.329 -0.421 RESID 64 (Y): CB 36.905 36.905 37.634 -0.729 RESID 64 (Y): H 7.103 7.103 7.191 -0.088 RESID 65 (N): N 118.456 118.456 116.611 1.845 RESID 65 (N): HA 4.315 4.315 4.252 0.063 RESID 65 (N): C 177.432 177.432 177.039 0.393 RESID 65 (N): CA 56.990 56.990 56.604 0.386 RESID 65 (N): CB 38.213 38.213 38.247 -0.034 RESID 65 (N): H 8.742 8.742 8.686 0.056 RESID 66 (K): N 121.459 121.459 120.203 1.256 RESID 66 (K): HA 3.884 3.884 3.839 0.045 RESID 66 (K): C 178.193 178.193 177.905 0.288 RESID 66 (K): CA 57.756 57.756 58.131 -0.375 RESID 66 (K): CB 31.757 31.757 31.355 0.402 RESID 66 (K): H 7.619 7.619 7.725 -0.106 RESID 67 (C): N 116.063 116.063 118.183 -2.120 RESID 67 (C): HA 4.034 4.034 4.043 -0.009 RESID 67 (C): C 176.346 176.346 176.934 -0.588 RESID 67 (C): CA 62.672 62.672 62.790 -0.118 RESID 67 (C): CB 26.239 26.239 27.294 -1.055 RESID 67 (C): H 7.860 7.860 8.111 -0.251 RESID 68 (R): N 118.942 118.942 121.641 -2.699 RESID 68 (R): HA 4.183 4.183 3.932 0.251 RESID 68 (R): C 177.441 177.441 178.437 -0.996 RESID 68 (R): CA 59.337 59.337 58.817 0.520 RESID 68 (R): CB 29.733 29.733 29.327 0.406 RESID 68 (R): H 8.257 8.257 7.741 0.516 RESID 69 (E): N 119.700 119.700 118.799 0.901 RESID 69 (E): HA 3.994 3.994 4.001 -0.007 RESID 69 (E): C 180.035 180.035 179.112 0.923 RESID 69 (E): CA 59.261 59.261 59.218 0.043 RESID 69 (E): CB 29.764 29.764 29.229 0.535 RESID 69 (E): H 7.974 7.974 7.977 -0.003 RESID 70 (L): N 119.268 119.268 118.734 0.534 RESID 70 (L): HA 4.104 4.104 4.200 -0.096 RESID 70 (L): C 179.038 179.038 179.052 -0.014 RESID 70 (L): CA 57.555 57.555 57.277 0.278 RESID 70 (L): CB 42.105 42.105 42.071 0.034 RESID 70 (L): H 8.078 8.078 7.963 0.115 RESID 71 (C): N 118.150 118.150 118.825 -0.675 RESID 71 (C): HA 3.904 3.904 3.931 -0.027 RESID 71 (C): C 176.670 176.670 176.777 -0.107 RESID 71 (C): CA 65.758 65.758 63.106 2.652 RESID 71 (C): CB 28.359 28.359 26.235 2.124 RESID 71 (C): H 8.525 8.525 8.686 -0.161 RESID 72 (E): N 118.476 118.476 121.028 -2.552 RESID 72 (E): HA 3.934 3.934 3.852 0.082 RESID 72 (E): C 179.660 179.660 178.598 1.062 RESID 72 (E): CA 60.351 60.351 59.437 0.914 RESID 72 (E): CB 29.563 29.563 29.263 0.300 RESID 72 (E): H 8.300 8.300 7.694 0.606 RESID 73 (K): N 120.889 120.889 120.682 0.207 RESID 73 (K): HA 4.205 4.205 4.032 0.173 RESID 73 (K): C 178.193 178.193 178.520 -0.327 RESID 73 (K): CA 58.232 58.232 58.854 -0.622 RESID 73 (K): CB 31.369 31.369 31.722 -0.353 RESID 73 (K): H 7.705 7.705 7.367 0.338 RESID 74 (A): N 121.229 121.229 122.441 -1.212 RESID 74 (A): HA 3.914 3.914 3.979 -0.065 RESID 74 (A): C 179.242 179.242 179.655 -0.413 RESID 74 (A): CA 55.135 55.135 55.220 -0.085 RESID 74 (A): CB 18.527 18.527 18.374 0.153 RESID 74 (A): H 8.790 8.790 8.332 0.458 RESID 75 (I): N 118.494 118.494 119.181 -0.687 RESID 75 (I): HA 3.312 3.312 3.621 -0.309 RESID 75 (I): C 176.836 176.836 178.118 -1.282 RESID 75 (I): CA 66.184 66.184 65.483 0.701 RESID 75 (I): CB 38.392 38.392 37.641 0.751 RESID 75 (I): H 8.043 8.043 8.552 -0.509 RESID 76 (E): N 119.775 119.775 120.738 -0.963 RESID 76 (E): HA 4.044 4.044 3.939 0.105 RESID 76 (E): C 179.716 179.716 179.105 0.611 RESID 76 (E): CA 59.986 59.986 59.728 0.258 RESID 76 (E): CB 29.664 29.664 29.668 -0.004 RESID 76 (E): H 7.515 7.515 8.012 -0.497 RESID 77 (V): N 120.392 120.392 119.308 1.084 RESID 77 (V): HA 3.743 3.743 3.734 0.009 RESID 77 (V): C 179.291 179.291 178.466 0.825 RESID 77 (V): CA 66.413 66.413 66.090 0.323 RESID 77 (V): CB 32.432 32.432 31.162 1.270 RESID 77 (V): H 8.211 8.211 8.408 -0.197 RESID 78 (G): N 109.996 109.996 106.974 3.022 RESID 78 (G): C 176.722 176.722 175.871 0.851 RESID 78 (G): CA 48.073 48.073 46.795 1.278 RESID 78 (G): H 9.230 9.230 8.722 0.508 RESID 79 (R): N 121.556 121.556 121.412 0.144 RESID 79 (R): HA 4.185 4.185 4.123 0.062 RESID 79 (R): C 180.549 180.549 177.987 2.562 RESID 79 (R): CA 59.337 59.337 58.608 0.729 RESID 79 (R): CB 29.764 29.764 30.376 -0.612 RESID 79 (R): H 8.932 8.932 8.494 0.438 RESID 80 (E): N 119.918 119.918 118.594 1.324 RESID 80 (E): HA 4.155 4.155 4.130 0.025 RESID 80 (E): C 177.361 177.361 177.576 -0.215 RESID 80 (E): CA 59.103 59.103 58.820 0.283 RESID 80 (E): CB 29.867 29.867 29.828 0.039 RESID 80 (E): H 7.995 7.995 7.864 0.131 RESID 81 (N): N 114.100 114.100 114.869 -0.769 RESID 81 (N): HA 4.827 4.827 4.748 0.079 RESID 81 (N): C 173.323 173.323 175.104 -1.781 RESID 81 (N): CA 53.843 53.843 52.938 0.905 RESID 81 (N): CB 39.797 39.797 38.958 0.839 RESID 81 (N): H 7.745 7.745 7.690 0.055 RESID 82 (R): N 116.935 116.935 114.800 2.135 RESID 82 (R): HA 4.040 4.040 4.014 0.026 RESID 82 (R): C 175.855 175.855 175.272 0.583 RESID 82 (R): CA 57.010 57.010 56.768 0.242 RESID 82 (R): CB 26.741 26.741 26.778 -0.037 RESID 82 (R): H 7.844 7.844 7.829 0.015 RESID 83 (E): N 118.693 118.693 119.634 -0.941 RESID 83 (E): HA 4.152 4.152 4.334 -0.182 RESID 83 (E): C 175.359 175.359 175.965 -0.606 RESID 83 (E): CA 56.058 56.058 55.190 0.868 RESID 83 (E): CB 30.757 30.757 30.845 -0.088 RESID 83 (E): H 8.500 8.500 8.112 0.388 RESID 84 (D): N 122.634 122.634 121.553 1.081 RESID 84 (D): HA 4.413 4.413 4.328 0.085 RESID 84 (D): C 178.282 178.282 177.484 0.798 RESID 84 (D): CA 55.170 55.170 55.063 0.107 RESID 84 (D): CB 42.922 42.922 40.925 1.997 RESID 84 (D): H 8.688 8.688 8.512 0.176 RESID 85 (Y): N 126.492 126.492 124.739 1.753 RESID 85 (Y): HA 4.319 4.319 4.356 -0.037 RESID 85 (Y): C 177.239 177.239 176.802 0.437 RESID 85 (Y): CA 60.059 60.059 58.816 1.243 RESID 85 (Y): CB 37.482 37.482 37.780 -0.298 RESID 85 (Y): H 8.028 8.028 8.107 -0.079 RESID 86 (R): N 121.266 121.266 119.725 1.541 RESID 86 (R): HA 3.659 3.659 4.271 -0.612 RESID 86 (R): C 180.383 180.383 179.192 1.191 RESID 86 (R): CA 59.255 59.255 59.093 0.162 RESID 86 (R): CB 29.453 29.453 29.445 0.008 RESID 86 (R): H 8.143 8.143 7.626 0.517 RESID 87 (Q): N 117.112 117.112 120.482 -3.370 RESID 87 (Q): HA 4.200 4.200 4.166 0.034 RESID 87 (Q): C 179.575 179.575 177.869 1.706 RESID 87 (Q): CA 57.661 57.661 58.287 -0.626 RESID 87 (Q): CB 28.787 28.787 27.909 0.878 RESID 87 (Q): H 7.778 7.778 8.157 -0.379 RESID 88 (I): N 121.842 121.842 120.814 1.028 RESID 88 (I): HA 3.446 3.446 3.658 -0.212 RESID 88 (I): C 178.069 178.069 177.999 0.070 RESID 88 (I): CA 64.830 64.830 65.406 -0.576 RESID 88 (I): CB 36.994 36.994 37.870 -0.876 RESID 88 (I): H 7.240 7.240 7.980 -0.740 RESID 89 (A): N 120.560 120.560 122.333 -1.773 RESID 89 (A): HA 4.355 4.355 4.337 0.018 RESID 89 (A): C 182.001 182.001 180.075 1.926 RESID 89 (A): CA 56.408 56.408 55.657 0.750 RESID 89 (A): CB 20.312 20.312 18.450 1.862 RESID 89 (A): H 8.583 8.583 8.706 -0.123 RESID 90 (K): N 120.302 120.302 118.468 1.834 RESID 90 (K): HA 4.165 4.165 4.137 0.028 RESID 90 (K): C 178.884 178.884 178.726 0.158 RESID 90 (K): CA 59.523 59.523 57.962 1.561 RESID 90 (K): CB 32.805 32.805 31.648 1.157 RESID 90 (K): H 7.604 7.604 7.720 -0.116 RESID 91 (A): N 124.336 124.336 123.915 0.421 RESID 91 (A): HA 4.183 4.183 3.993 0.190 RESID 91 (A): C 179.770 179.770 179.150 0.620 RESID 91 (A): CA 55.520 55.520 55.012 0.508 RESID 91 (A): CB 17.816 17.816 18.276 -0.460 RESID 91 (A): H 7.595 7.595 8.285 -0.690 RESID 92 (Y): N 115.829 115.829 119.282 -3.453 RESID 92 (Y): HA 4.571 4.571 4.110 0.461 RESID 92 (Y): C 178.689 178.689 178.064 0.625 RESID 92 (Y): CA 61.813 61.813 62.092 -0.279 RESID 92 (Y): CB 38.578 38.578 37.952 0.626 RESID 92 (Y): H 7.915 7.915 8.565 -0.650 RESID 93 (A): N 120.944 120.944 120.303 0.641 RESID 93 (A): HA 4.185 4.185 4.255 -0.070 RESID 93 (A): C 178.416 178.416 179.632 -1.216 RESID 93 (A): CA 55.950 55.950 55.497 0.453 RESID 93 (A): CB 18.002 18.002 18.338 -0.336 RESID 93 (A): H 8.221 8.221 8.568 -0.347 RESID 94 (R): N 119.009 119.009 118.402 0.607 RESID 94 (R): HA 4.047 4.047 4.098 -0.051 RESID 94 (R): C 179.238 179.238 178.827 0.411 RESID 94 (R): CA 59.223 59.223 59.404 -0.181 RESID 94 (R): CB 27.950 27.950 30.140 -2.190 RESID 94 (R): H 7.999 7.999 7.441 0.558 RESID 95 (I): N 120.696 120.696 120.239 0.457 RESID 95 (I): HA 3.370 3.370 3.667 -0.297 RESID 95 (I): C 180.301 180.301 178.213 2.088 RESID 95 (I): CA 66.708 66.708 64.860 1.848 RESID 95 (I): CB 37.811 37.811 37.076 0.735 RESID 95 (I): H 7.833 7.833 8.262 -0.429 RESID 96 (G): N 108.871 108.871 107.224 1.647 RESID 96 (G): C 174.651 174.651 175.667 -1.016 RESID 96 (G): CA 48.910 48.910 47.350 1.560 RESID 96 (G): H 8.647 8.647 8.924 -0.277 RESID 97 (N): N 120.231 120.231 119.800 0.431 RESID 97 (N): HA 4.859 4.859 5.014 -0.155 RESID 97 (N): C 178.056 178.056 178.309 -0.253 RESID 97 (N): CA 55.334 55.334 55.435 -0.101 RESID 97 (N): CB 37.739 37.739 39.057 -1.318 RESID 97 (N): H 9.392 9.392 8.473 0.918 RESID 98 (S): N 119.411 119.411 118.023 1.388 RESID 98 (S): HA 3.983 3.983 4.317 -0.334 RESID 98 (S): C 174.046 174.046 176.543 -2.497 RESID 98 (S): CA 62.700 62.700 62.428 0.272 RESID 98 (S): CB 62.675 62.675 63.016 -0.341 RESID 98 (S): H 8.485 8.485 8.512 -0.027 RESID 99 (Y): N 121.027 121.027 121.859 -0.832 RESID 99 (Y): HA 4.385 4.385 4.444 -0.059 RESID 99 (Y): C 178.606 178.606 178.268 0.338 RESID 99 (Y): CA 62.037 62.037 60.834 1.203 RESID 99 (Y): CB 37.277 37.277 38.025 -0.748 RESID 99 (Y): H 7.370 7.370 7.970 -0.600 RESID 100 (F): N 123.698 123.698 120.479 3.219 RESID 100 (F): HA 3.635 3.635 3.988 -0.353 RESID 100 (F): C 179.898 179.898 176.940 2.958 RESID 100 (F): CA 62.062 62.062 61.859 0.203 RESID 100 (F): CB 40.139 40.139 39.468 0.672 RESID 100 (F): H 9.013 9.013 8.939 0.074 RESID 101 (K): N 118.902 118.902 118.598 0.304 RESID 101 (K): HA 4.105 4.105 4.067 0.038 RESID 101 (K): C 177.609 177.609 176.942 0.667 RESID 101 (K): CA 57.734 57.734 58.175 -0.441 RESID 101 (K): CB 31.574 31.574 32.370 -0.796 RESID 101 (K): H 8.164 8.164 8.215 -0.051 RESID 102 (E): N 115.711 115.711 117.307 -1.596 RESID 102 (E): HA 4.272 4.272 3.946 0.326 RESID 102 (E): C 174.433 174.433 176.020 -1.587 RESID 102 (E): CA 56.337 56.337 55.994 0.343 RESID 102 (E): CB 31.222 31.222 29.550 1.672 RESID 102 (E): H 6.833 6.833 7.152 -0.319 RESID 103 (E): N 112.620 112.620 117.000 -4.380 RESID 103 (E): HA 2.649 2.649 3.136 -0.487 RESID 103 (E): C 174.956 174.956 174.705 0.251 RESID 103 (E): CA 57.082 57.082 57.194 -0.112 RESID 103 (E): CB 26.081 26.081 28.168 -2.087 RESID 103 (E): H 7.640 7.640 7.590 0.050 RESID 104 (K): N 121.427 121.427 119.428 1.999 RESID 104 (K): HA 4.468 4.468 4.522 -0.054 RESID 104 (K): C 177.520 177.520 176.274 1.246 RESID 104 (K): CA 53.824 53.824 54.519 -0.695 RESID 104 (K): CB 30.922 30.922 32.104 -1.182 RESID 104 (K): H 7.772 7.772 8.161 -0.389 RESID 105 (Y): N 117.967 117.967 119.415 -1.448 RESID 105 (Y): HA 3.947 3.947 4.207 -0.260 RESID 105 (Y): C 177.255 177.255 177.892 -0.637 RESID 105 (Y): CA 62.596 62.596 62.009 0.587 RESID 105 (Y): CB 38.484 38.484 38.041 0.443 RESID 105 (Y): H 6.795 6.795 7.874 -1.079 RESID 106 (K): N 119.458 119.458 119.069 0.389 RESID 106 (K): HA 3.975 3.975 3.961 0.014 RESID 106 (K): C 179.224 179.224 178.663 0.561 RESID 106 (K): CA 60.318 60.318 59.684 0.633 RESID 106 (K): CB 31.858 31.858 31.695 0.163 RESID 106 (K): H 8.743 8.743 8.376 0.367 RESID 107 (D): N 119.634 119.634 119.232 0.402 RESID 107 (D): HA 4.195 4.195 4.293 -0.098 RESID 107 (D): C 177.520 177.520 177.807 -0.287 RESID 107 (D): CA 57.196 57.196 56.561 0.635 RESID 107 (D): CB 39.787 39.787 40.144 -0.357 RESID 107 (D): H 7.483 7.483 7.561 -0.078 RESID 108 (A): N 120.467 120.467 123.884 -3.417 RESID 108 (A): HA 4.053 4.053 4.108 -0.055 RESID 108 (A): C 177.963 177.963 179.346 -1.383 RESID 108 (A): CA 56.058 56.058 55.256 0.802 RESID 108 (A): CB 17.795 17.795 18.631 -0.836 RESID 108 (A): H 8.039 8.039 7.963 0.076 RESID 109 (I): N 116.973 116.973 117.632 -0.659 RESID 109 (I): HA 3.882 3.882 3.898 -0.016 RESID 109 (I): C 177.475 177.475 177.669 -0.194 RESID 109 (I): CA 65.947 65.947 65.800 0.147 RESID 109 (I): CB 39.394 39.394 37.854 1.540 RESID 109 (I): H 8.305 8.305 8.361 -0.056 RESID 110 (H): N 119.014 119.014 121.153 -2.139 RESID 110 (H): HA 4.232 4.232 4.028 0.204 RESID 110 (H): C 178.494 178.494 176.962 1.532 RESID 110 (H): CA 59.968 59.968 60.423 -0.455 RESID 110 (H): CB 29.898 29.898 29.551 0.347 RESID 110 (H): H 7.644 7.644 7.552 0.092 RESID 111 (F): N 116.069 116.069 117.155 -1.086 RESID 111 (F): HA 3.947 3.947 4.239 -0.292 RESID 111 (F): C 178.919 178.919 178.276 0.643 RESID 111 (F): CA 63.889 63.889 61.445 2.444 RESID 111 (F): CB 38.742 38.742 38.526 0.216 RESID 111 (F): H 7.731 7.731 7.739 -0.008 RESID 112 (Y): N 122.350 122.350 120.290 2.060 RESID 112 (Y): HA 4.592 4.592 4.159 0.433 RESID 112 (Y): C 178.759 178.759 177.900 0.859 RESID 112 (Y): CA 58.696 58.696 60.102 -1.406 RESID 112 (Y): CB 36.262 36.262 37.746 -1.484 RESID 112 (Y): H 9.586 9.586 8.406 1.180 RESID 113 (N): N 118.773 118.773 117.189 1.584 RESID 113 (N): HA 4.536 4.536 4.337 0.199 RESID 113 (N): C 179.016 179.016 177.787 1.229 RESID 113 (N): CA 56.710 56.710 55.673 1.037 RESID 113 (N): CB 37.532 37.532 38.477 -0.945 RESID 113 (N): H 8.939 8.939 8.414 0.525 RESID 114 (K): N 121.153 121.153 119.169 1.984 RESID 114 (K): HA 3.761 3.761 3.733 0.028 RESID 114 (K): C 178.601 178.601 178.084 0.517 RESID 114 (K): CA 59.409 59.409 58.686 0.723 RESID 114 (K): CB 30.541 30.541 31.754 -1.213 RESID 114 (K): H 7.343 7.343 7.859 -0.516 RESID 115 (S): N 112.124 112.124 115.295 -3.171 RESID 115 (S): HA 4.208 4.208 4.134 0.074 RESID 115 (S): C 176.635 176.635 176.083 0.552 RESID 115 (S): CA 62.616 62.616 61.534 1.082 RESID 115 (S): CB 63.713 63.713 62.933 0.780 RESID 115 (S): H 8.017 8.017 7.575 0.442 RESID 116 (L): N 117.778 117.778 120.579 -2.801 RESID 116 (L): HA 4.151 4.151 4.077 0.074 RESID 116 (L): C 178.034 178.034 178.602 -0.568 RESID 116 (L): CA 57.010 57.010 57.053 -0.043 RESID 116 (L): CB 42.114 42.114 40.751 1.363 RESID 116 (L): H 8.741 8.741 8.195 0.546 RESID 117 (A): N 119.035 119.035 119.183 -0.148 RESID 117 (A): HA 4.049 4.049 4.104 -0.055 RESID 117 (A): C 179.291 179.291 178.910 0.381 RESID 117 (A): CA 54.031 54.031 54.180 -0.149 RESID 117 (A): CB 18.189 18.189 18.525 -0.336 RESID 117 (A): H 7.657 7.657 7.525 0.132 RESID 118 (E): N 116.735 116.735 117.614 -0.879 RESID 118 (E): HA 4.352 4.352 4.305 0.047 RESID 118 (E): C 176.847 176.847 176.969 -0.122 RESID 118 (E): CA 57.641 57.641 57.333 0.308 RESID 118 (E): CB 30.395 30.395 31.407 -1.012 RESID 118 (E): H 7.318 7.318 7.663 -0.345 RESID 119 (H): N 117.007 117.007 119.525 -2.518 RESID 119 (H): HA 4.792 4.792 4.852 -0.060 RESID 119 (H): C 172.886 172.886 173.603 -0.717 RESID 119 (H): CA 55.779 55.779 54.787 0.992 RESID 119 (H): CB 33.689 33.689 31.858 1.831 RESID 119 (H): H 8.399 8.399 8.671 -0.272 RESID 120 (R): N 130.659 130.659 127.795 2.864 RESID 120 (R): HA 4.152 4.152 4.210 -0.058 RESID 120 (R): C 175.063 175.063 174.860 0.203 RESID 120 (R): CA 57.827 57.827 57.422 0.405 RESID 120 (R): CB 29.737 29.737 30.252 -0.515 RESID 120 (R): H 8.806 8.806 8.889 -0.083 RESID 121 (T): N 113.999 113.999 119.360 -5.361 RESID 121 (T): HA 4.787 4.787 4.707 0.080 RESID 121 (T): C 173.217 173.217 173.499 -0.282 RESID 121 (T): CA 57.638 57.638 58.707 -1.069 RESID 121 (T): CB 70.679 70.679 70.753 -0.074 RESID 121 (T): H 6.599 6.599 7.799 -1.200 RESID 122 (P): HA 4.256 4.256 4.103 0.153 RESID 122 (P): CA 64.809 64.809 65.766 -0.957 RESID 122 (P): CB 31.760 31.760 31.858 -0.098 RESID 123 (D): N 115.898 115.898 116.978 -1.080 RESID 123 (D): HA 4.292 4.292 4.358 -0.066 RESID 123 (D): C 178.477 178.477 178.315 0.162 RESID 123 (D): CA 56.844 56.844 57.195 -0.351 RESID 123 (D): CB 40.159 40.159 40.568 -0.409 RESID 123 (D): H 8.642 8.642 8.652 -0.010 RESID 124 (V): N 119.650 119.650 119.002 0.648 RESID 124 (V): HA 3.332 3.332 3.467 -0.135 RESID 124 (V): C 177.166 177.166 177.458 -0.292 RESID 124 (V): CA 66.133 66.133 65.359 0.774 RESID 124 (V): CB 31.129 31.129 31.202 -0.073 RESID 124 (V): H 7.045 7.045 7.256 -0.211 RESID 125 (L): N 121.626 121.626 121.719 -0.093 RESID 125 (L): HA 3.927 3.927 3.797 0.130 RESID 125 (L): C 178.548 178.548 178.178 0.370 RESID 125 (L): CA 58.671 58.671 58.648 0.023 RESID 125 (L): CB 41.866 41.866 41.664 0.202 RESID 125 (L): H 7.547 7.547 8.284 -0.737 RESID 126 (K): N 117.377 117.377 119.392 -2.015 RESID 126 (K): HA 4.014 4.014 3.840 0.174 RESID 126 (K): C 179.345 179.345 178.788 0.557 RESID 126 (K): CA 59.462 59.462 59.491 -0.029 RESID 126 (K): CB 32.367 32.367 32.212 0.155 RESID 126 (K): H 7.795 7.795 8.341 -0.546 RESID 127 (K): N 119.985 119.985 119.097 0.888 RESID 127 (K): HA 3.903 3.903 3.703 0.200 RESID 127 (K): C 177.910 177.910 178.270 -0.360 RESID 127 (K): CA 58.127 58.127 58.739 -0.612 RESID 127 (K): CB 31.595 31.595 31.102 0.493 RESID 127 (K): H 7.342 7.342 7.948 -0.606 RESID 128 (C): N 119.772 119.772 119.296 0.476 RESID 128 (C): HA 4.071 4.071 4.050 0.021 RESID 128 (C): C 176.718 176.718 176.517 0.201 RESID 128 (C): CA 63.133 63.133 62.960 0.173 RESID 128 (C): CB 26.288 26.288 27.227 -0.940 RESID 128 (C): H 8.271 8.271 8.070 0.201 RESID 129 (Q): N 117.454 117.454 118.501 -1.047 RESID 129 (Q): HA 4.163 4.163 3.928 0.235 RESID 129 (Q): C 179.492 179.492 178.260 1.232 RESID 129 (Q): CA 59.037 59.037 58.995 0.042 RESID 129 (Q): CB 28.057 28.057 28.500 -0.443 RESID 129 (Q): H 8.277 8.277 7.911 0.366 RESID 130 (Q): N 120.672 120.672 120.063 0.609 RESID 130 (Q): HA 4.124 4.124 4.071 0.053 RESID 130 (Q): C 178.388 178.388 178.180 0.208 RESID 130 (Q): CA 59.130 59.130 58.554 0.576 RESID 130 (Q): CB 28.336 28.336 28.209 0.127 RESID 130 (Q): H 8.209 8.209 7.998 0.211 RESID 131 (A): N 121.550 121.550 121.955 -0.405 RESID 131 (A): HA 4.022 4.022 4.097 -0.075 RESID 131 (A): C 178.280 178.280 179.347 -1.067 RESID 131 (A): CA 55.499 55.499 55.770 -0.271 RESID 131 (A): CB 18.589 18.589 18.901 -0.312 RESID 131 (A): H 8.488 8.488 8.674 -0.186 RESID 132 (E): N 116.853 116.853 117.761 -0.908 RESID 132 (E): HA 3.882 3.882 4.023 -0.141 RESID 132 (E): C 178.937 178.937 179.030 -0.093 RESID 132 (E): CA 59.803 59.803 59.211 0.592 RESID 132 (E): CB 30.321 30.321 29.391 0.930 RESID 132 (E): H 8.516 8.516 7.953 0.563 RESID 133 (K): N 120.138 120.138 119.001 1.137 RESID 133 (K): HA 3.994 3.994 4.134 -0.140 RESID 133 (K): C 178.618 178.618 178.876 -0.258 RESID 133 (K): CA 59.503 59.503 58.893 0.610 RESID 133 (K): CB 32.412 32.412 32.374 0.038 RESID 133 (K): H 7.867 7.867 7.638 0.229 RESID 134 (I): N 119.746 119.746 121.606 -1.860 RESID 134 (I): HA 3.612 3.612 3.575 0.037 RESID 134 (I): C 178.884 178.884 177.792 1.092 RESID 134 (I): CA 64.902 64.902 65.014 -0.112 RESID 134 (I): CB 38.204 38.204 37.668 0.536 RESID 134 (I): H 7.747 7.747 8.188 -0.441 RESID 135 (L): N 119.242 119.242 119.443 -0.201 RESID 135 (L): HA 4.007 4.007 3.855 0.152 RESID 135 (L): C 179.471 179.471 178.830 0.641 RESID 135 (L): CA 57.661 57.661 57.870 -0.209 RESID 135 (L): CB 42.304 42.304 41.751 0.553 RESID 135 (L): H 7.735 7.735 8.119 -0.384 RESID 136 (K): N 117.964 117.964 118.777 -0.813 RESID 136 (K): HA 4.161 4.161 4.095 0.066 RESID 136 (K): C 178.246 178.246 178.062 0.184 RESID 136 (K): CA 58.119 58.119 58.240 -0.121 RESID 136 (K): CB 32.440 32.440 31.827 0.613 RESID 136 (K): H 7.810 7.810 7.405 0.405 RESID 137 (E): N 117.818 117.818 118.457 -0.639 RESID 137 (E): HA 4.245 4.245 4.166 0.079 RESID 137 (E): C 177.095 177.095 178.025 -0.930 RESID 137 (E): CA 57.482 57.482 58.041 -0.560 RESID 137 (E): CB 29.640 29.640 29.032 0.609 RESID 137 (E): H 7.793 7.793 7.591 0.202 RESID 138 (Q): N 118.229 118.229 117.078 1.151 RESID 138 (Q): HA 4.403 4.403 4.265 0.138 RESID 138 (Q): C 175.413 175.413 176.202 -0.789 RESID 138 (Q): CA 55.986 55.986 56.935 -0.949 RESID 138 (Q): CB 29.498 29.498 29.279 0.219 RESID 138 (Q): H 7.737 7.737 7.739 -0.002 N HA C CA CB H RESID 11 (K): -1.616 0.008 0.721 0.429 0.734 -0.636 RESID 12 (K): 1.817 -0.135 0.051 1.164 0.401 0.225 RESID 13 (Q): 0.600 0.063 0.467 -0.129 0.219 0.432 RESID 14 (A): -0.404 -0.064 -0.279 0.660 0.771 -0.131 RESID 15 (L): -2.403 -0.054 1.254 0.024 0.975 0.073 RESID 16 (K): -0.064 -0.094 0.659 -0.412 -0.701 -0.100 RESID 17 (E): -0.237 0.007 0.277 0.573 -0.351 -0.333 RESID 18 (K): -0.279 -0.169 -0.683 0.239 -1.466 0.533 RESID 19 (E): -0.533 0.103 0.458 0.029 -0.275 0.112 RESID 20 (L): 0.360 0.072 2.194 0.155 -0.279 -0.683 RESID 21 (G): 2.434 ----- -1.089 1.351 ----- 0.282 RESID 22 (N): 1.108 0.161 0.814 -0.733 -1.252 1.024 RESID 23 (D): 1.230 0.050 0.132 0.419 0.078 0.059 RESID 24 (A): -0.846 0.249 0.432 0.539 -0.955 -0.217 RESID 25 (Y): 1.543 -0.057 1.769 -0.490 0.558 0.690 RESID 26 (K): 1.607 -0.129 0.752 0.964 0.147 0.661 RESID 27 (K): -0.635 -0.013 -0.175 0.385 0.498 0.040 RESID 28 (K): -0.906 -0.146 -0.744 -0.665 -2.028 0.332 RESID 29 (D): -0.594 0.038 0.997 -1.931 -0.607 -0.029 RESID 30 (F): 0.793 0.137 0.280 -2.576 -0.959 -0.178 RESID 31 (D): 1.559 0.122 0.731 0.260 -0.029 -0.180 RESID 32 (T): 2.111 -0.235 -0.485 0.248 -1.531 0.066 RESID 33 (A): -3.364 -0.263 -1.361 0.960 -0.367 -0.711 RESID 34 (L): -3.927 -0.286 -0.918 0.605 1.030 -0.486 RESID 35 (K): -1.829 0.102 1.029 0.513 -0.023 -0.677 RESID 36 (H): -1.116 0.033 -0.006 0.204 -1.713 -0.538 RESID 37 (Y): -2.016 0.334 -0.029 -2.286 -0.109 0.074 RESID 38 (D): 1.043 0.046 0.121 0.276 -0.043 0.339 RESID 39 (K): 0.157 0.114 -0.127 -0.639 -0.846 -0.496 RESID 40 (A): 1.032 -0.152 -1.351 0.625 -1.462 -0.244 RESID 41 (K): -3.215 -0.312 -0.091 -0.014 -0.492 0.133 RESID 42 (E): -1.447 -0.186 0.864 -0.140 0.107 -0.129 RESID 43 (L): 0.050 -0.049 0.437 -1.021 0.805 -0.069 RESID 44 (D): -1.372 0.064 -1.610 0.254 -0.584 -0.117 RESID 45 (P): ----- 0.392 0.518 -0.017 0.343 ----- RESID 46 (T): -2.553 0.115 -2.373 -1.390 0.214 -0.342 RESID 47 (N): -3.041 0.031 0.238 -0.452 1.181 -0.880 RESID 48 (M): 1.183 -0.252 0.107 -0.562 1.474 1.720 RESID 49 (T): -2.318 0.004 -0.604 -1.911 0.221 0.092 RESID 50 (Y): 1.128 0.103 -0.730 -0.978 -1.265 -1.210 RESID 51 (I): -2.485 0.334 1.558 -0.409 0.451 -0.384 RESID 52 (T): -0.856 -0.092 1.325 -0.220 -1.038 -0.333 RESID 53 (N): 2.238 -0.155 0.078 0.772 -1.604 0.385 RESID 54 (Q): -2.387 0.157 0.177 0.888 0.871 -0.392 RESID 55 (A): -0.602 -0.045 -0.025 0.900 1.164 0.167 RESID 56 (A): 0.133 -0.158 0.220 0.598 -0.386 0.422 RESID 57 (V): -1.657 -0.556 -0.278 0.186 -1.062 -0.164 RESID 58 (Y): -2.632 -0.132 -0.655 2.507 -0.576 -0.090 RESID 59 (F): 0.255 -0.036 1.366 0.914 -0.484 0.538 RESID 60 (E): 3.206 0.044 0.705 0.688 -0.043 0.235 RESID 61 (K): -0.680 0.025 -0.760 0.582 -0.248 -0.212 RESID 62 (G): 0.279 ----- -1.002 0.058 ----- -0.143 RESID 63 (D): -2.072 -0.080 0.119 -1.909 -0.139 -0.421 RESID 64 (Y): 1.179 -0.042 0.678 -0.421 -0.729 -0.088 RESID 65 (N): 1.845 0.063 0.393 0.386 -0.034 0.056 RESID 66 (K): 1.256 0.045 0.288 -0.375 0.402 -0.106 RESID 67 (C): -2.120 -0.009 -0.588 -0.118 -1.055 -0.251 RESID 68 (R): -2.699 0.251 -0.996 0.520 0.406 0.516 RESID 69 (E): 0.901 -0.007 0.923 0.043 0.535 -0.003 RESID 70 (L): 0.534 -0.096 -0.014 0.278 0.034 0.115 RESID 71 (C): -0.675 -0.027 -0.107 2.652 2.124 -0.161 RESID 72 (E): -2.552 0.082 1.062 0.914 0.300 0.606 RESID 73 (K): 0.207 0.173 -0.327 -0.622 -0.353 0.338 RESID 74 (A): -1.212 -0.065 -0.413 -0.085 0.153 0.458 RESID 75 (I): -0.687 -0.309 -1.282 0.701 0.751 -0.509 RESID 76 (E): -0.963 0.105 0.611 0.258 -0.004 -0.497 RESID 77 (V): 1.084 0.009 0.825 0.323 1.270 -0.197 RESID 78 (G): 3.022 ----- 0.851 1.278 ----- 0.508 RESID 79 (R): 0.144 0.062 2.562 0.729 -0.612 0.438 RESID 80 (E): 1.324 0.025 -0.215 0.283 0.039 0.131 RESID 81 (N): -0.769 0.079 -1.781 0.905 0.839 0.055 RESID 82 (R): 2.135 0.026 0.583 0.242 -0.037 0.015 RESID 83 (E): -0.941 -0.182 -0.606 0.868 -0.088 0.388 RESID 84 (D): 1.081 0.085 0.798 0.107 1.997 0.176 RESID 85 (Y): 1.753 -0.037 0.437 1.243 -0.298 -0.079 RESID 86 (R): 1.541 -0.612 1.191 0.162 0.008 0.517 RESID 87 (Q): -3.370 0.034 1.706 -0.626 0.878 -0.379 RESID 88 (I): 1.028 -0.212 0.070 -0.576 -0.876 -0.740 RESID 89 (A): -1.773 0.018 1.926 0.750 1.862 -0.123 RESID 90 (K): 1.834 0.028 0.158 1.561 1.157 -0.116 RESID 91 (A): 0.421 0.190 0.620 0.508 -0.460 -0.690 RESID 92 (Y): -3.453 0.461 0.625 -0.279 0.626 -0.650 RESID 93 (A): 0.641 -0.070 -1.216 0.453 -0.336 -0.347 RESID 94 (R): 0.607 -0.051 0.411 -0.181 -2.190 0.558 RESID 95 (I): 0.457 -0.297 2.088 1.848 0.735 -0.429 RESID 96 (G): 1.647 ----- -1.016 1.560 ----- -0.277 RESID 97 (N): 0.431 -0.155 -0.253 -0.101 -1.318 0.918 RESID 98 (S): 1.388 -0.334 -2.497 0.272 -0.341 -0.027 RESID 99 (Y): -0.832 -0.059 0.338 1.203 -0.748 -0.600 RESID 100 (F): 3.219 -0.353 2.958 0.203 0.672 0.074 RESID 101 (K): 0.304 0.038 0.667 -0.441 -0.796 -0.051 RESID 102 (E): -1.596 0.326 -1.587 0.343 1.672 -0.319 RESID 103 (E): -4.380 -0.487 0.251 -0.112 -2.087 0.050 RESID 104 (K): 1.999 -0.054 1.246 -0.695 -1.182 -0.389 RESID 105 (Y): -1.448 -0.260 -0.637 0.587 0.443 -1.079 RESID 106 (K): 0.389 0.014 0.561 0.633 0.163 0.367 RESID 107 (D): 0.402 -0.098 -0.287 0.635 -0.357 -0.078 RESID 108 (A): -3.417 -0.055 -1.383 0.802 -0.836 0.076 RESID 109 (I): -0.659 -0.016 -0.194 0.147 1.540 -0.056 RESID 110 (H): -2.139 0.204 1.532 -0.455 0.347 0.092 RESID 111 (F): -1.086 -0.292 0.643 2.444 0.216 -0.008 RESID 112 (Y): 2.060 0.433 0.859 -1.406 -1.484 1.180 RESID 113 (N): 1.584 0.199 1.229 1.037 -0.945 0.525 RESID 114 (K): 1.984 0.028 0.517 0.723 -1.213 -0.516 RESID 115 (S): -3.171 0.074 0.552 1.082 0.780 0.442 RESID 116 (L): -2.801 0.074 -0.568 -0.043 1.363 0.546 RESID 117 (A): -0.148 -0.055 0.381 -0.149 -0.336 0.132 RESID 118 (E): -0.879 0.047 -0.122 0.308 -1.012 -0.345 RESID 119 (H): -2.518 -0.060 -0.717 0.992 1.831 -0.272 RESID 120 (R): 2.864 -0.058 0.203 0.405 -0.515 -0.083 RESID 121 (T): -5.361 0.080 -0.282 -1.069 -0.074 -1.200 RESID 122 (P): ----- 0.153 ----- -0.957 -0.098 ----- RESID 123 (D): -1.080 -0.066 0.162 -0.351 -0.409 -0.010 RESID 124 (V): 0.648 -0.135 -0.292 0.774 -0.073 -0.211 RESID 125 (L): -0.093 0.130 0.370 0.023 0.202 -0.737 RESID 126 (K): -2.015 0.174 0.557 -0.029 0.155 -0.546 RESID 127 (K): 0.888 0.200 -0.360 -0.612 0.493 -0.606 RESID 128 (C): 0.476 0.021 0.201 0.173 -0.940 0.201 RESID 129 (Q): -1.047 0.235 1.232 0.042 -0.443 0.366 RESID 130 (Q): 0.609 0.053 0.208 0.576 0.127 0.211 RESID 131 (A): -0.405 -0.075 -1.067 -0.271 -0.312 -0.186 RESID 132 (E): -0.908 -0.141 -0.093 0.592 0.930 0.563 RESID 133 (K): 1.137 -0.140 -0.258 0.610 0.038 0.229 RESID 134 (I): -1.860 0.037 1.092 -0.112 0.536 -0.441 RESID 135 (L): -0.201 0.152 0.641 -0.209 0.553 -0.384 RESID 136 (K): -0.813 0.066 0.184 -0.121 0.613 0.405 RESID 137 (E): -0.639 0.079 -0.930 -0.560 0.609 0.202 RESID 138 (Q): 1.151 0.138 -0.789 -0.949 0.219 -0.002 DATA CS_STAT_INFO N RMS: 1.802 ppm Count: 127 Average Difference: 0.325 +/- 1.780 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 133 Average Difference: 0.004 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 128 Average Difference: -0.158 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 129 Average Difference: -0.171 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 125 Average Difference: 0.052 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 127 Average Difference: 0.035 +/- 0.459 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 119.288 -1.585 RESID 10 (N): HA 4.524 4.524 4.535 -0.011 RESID 10 (N): C 177.151 177.151 177.072 0.079 RESID 10 (N): CA 56.552 56.552 55.357 1.195 RESID 10 (N): CB 36.901 36.901 38.256 -1.355 RESID 10 (N): H 8.639 8.639 8.681 -0.042 RESID 11 (K): N 119.205 119.205 121.082 -1.877 RESID 11 (K): HA 4.059 4.059 4.013 0.046 RESID 11 (K): C 178.916 178.916 178.772 0.144 RESID 11 (K): CA 60.061 60.061 59.601 0.460 RESID 11 (K): CB 32.691 32.691 32.251 0.440 RESID 11 (K): H 7.559 7.559 8.329 -0.770 RESID 12 (K): N 119.881 119.881 118.322 1.559 RESID 12 (K): HA 4.055 4.055 4.064 -0.009 RESID 12 (K): C 179.607 179.607 179.180 0.427 RESID 12 (K): CA 59.430 59.430 58.761 0.669 RESID 12 (K): CB 32.412 32.412 31.931 0.481 RESID 12 (K): H 7.907 7.907 8.841 -0.934 RESID 13 (Q): N 119.409 119.409 119.013 0.396 RESID 13 (Q): HA 4.104 4.104 3.981 0.123 RESID 13 (Q): C 178.532 178.532 177.899 0.633 RESID 13 (Q): CA 58.458 58.458 58.893 -0.435 RESID 13 (Q): CB 28.259 28.259 28.626 -0.367 RESID 13 (Q): H 8.338 8.338 7.947 0.391 RESID 14 (A): N 123.211 123.211 122.793 0.418 RESID 14 (A): HA 3.772 3.772 3.842 -0.070 RESID 14 (A): C 178.458 178.458 178.779 -0.321 RESID 14 (A): CA 55.800 55.800 55.464 0.336 RESID 14 (A): CB 18.915 18.915 18.103 0.812 RESID 14 (A): H 8.327 8.327 8.433 -0.106 RESID 15 (L): N 117.307 117.307 119.576 -2.269 RESID 15 (L): HA 4.165 4.165 4.207 -0.042 RESID 15 (L): C 179.730 179.730 178.498 1.232 RESID 15 (L): CA 57.941 57.941 57.718 0.223 RESID 15 (L): CB 42.085 42.085 41.191 0.894 RESID 15 (L): H 7.655 7.655 7.395 0.260 RESID 16 (K): N 119.952 119.952 120.660 -0.708 RESID 16 (K): HA 4.111 4.111 4.103 0.008 RESID 16 (K): C 179.415 179.415 178.652 0.763 RESID 16 (K): CA 58.944 58.944 59.609 -0.665 RESID 16 (K): CB 31.595 31.595 32.227 -0.632 RESID 16 (K): H 7.367 7.367 7.650 -0.283 RESID 17 (E): N 119.005 119.005 118.348 0.657 RESID 17 (E): HA 3.975 3.975 3.929 0.046 RESID 17 (E): C 179.079 179.079 178.937 0.142 RESID 17 (E): CA 59.337 59.337 58.575 0.762 RESID 17 (E): CB 28.601 28.601 28.898 -0.297 RESID 17 (E): H 7.980 7.980 8.411 -0.431 RESID 18 (K): N 120.489 120.489 120.720 -0.231 RESID 18 (K): HA 3.783 3.783 3.811 -0.028 RESID 18 (K): C 178.069 178.069 178.552 -0.483 RESID 18 (K): CA 60.251 60.251 59.955 0.296 RESID 18 (K): CB 31.055 31.055 32.487 -1.432 RESID 18 (K): H 8.613 8.613 8.056 0.557 RESID 19 (E): N 119.479 119.479 120.040 -0.561 RESID 19 (E): HA 4.087 4.087 3.943 0.144 RESID 19 (E): C 179.398 179.398 178.936 0.462 RESID 19 (E): CA 59.448 59.448 59.462 -0.014 RESID 19 (E): CB 29.267 29.267 29.523 -0.257 RESID 19 (E): H 7.922 7.922 7.850 0.072 RESID 20 (L): N 120.554 120.554 119.691 0.863 RESID 20 (L): HA 3.904 3.904 3.763 0.141 RESID 20 (L): C 181.275 181.275 179.074 2.201 RESID 20 (L): CA 57.742 57.742 57.623 0.119 RESID 20 (L): CB 40.112 40.112 40.152 -0.040 RESID 20 (L): H 7.863 7.863 8.543 -0.680 RESID 21 (G): N 109.231 109.231 107.029 2.202 RESID 21 (G): C 174.385 174.385 175.673 -1.288 RESID 21 (G): CA 48.076 48.076 46.758 1.318 RESID 21 (G): H 8.665 8.665 8.210 0.455 RESID 22 (N): N 122.002 122.002 120.403 1.599 RESID 22 (N): HA 4.626 4.626 4.526 0.100 RESID 22 (N): C 177.991 177.991 177.385 0.606 RESID 22 (N): CA 55.520 55.520 55.489 0.031 RESID 22 (N): CB 37.460 37.460 38.527 -1.067 RESID 22 (N): H 9.024 9.024 7.984 1.040 RESID 23 (D): N 121.793 121.793 120.272 1.521 RESID 23 (D): HA 4.415 4.415 4.403 0.012 RESID 23 (D): C 178.140 178.140 178.096 0.044 RESID 23 (D): CA 57.755 57.755 57.549 0.206 RESID 23 (D): CB 40.997 40.997 40.899 0.098 RESID 23 (D): H 8.195 8.195 8.254 -0.059 RESID 24 (A): N 121.170 121.170 122.306 -1.136 RESID 24 (A): HA 4.195 4.195 3.963 0.232 RESID 24 (A): C 179.327 179.327 178.971 0.356 RESID 24 (A): CA 55.091 55.091 54.639 0.452 RESID 24 (A): CB 17.389 17.389 18.407 -1.018 RESID 24 (A): H 7.467 7.467 7.631 -0.164 RESID 25 (Y): N 121.325 121.325 119.471 1.854 RESID 25 (Y): HA 3.831 3.831 3.882 -0.051 RESID 25 (Y): C 179.867 179.867 178.269 1.598 RESID 25 (Y): CA 61.572 61.572 62.006 -0.434 RESID 25 (Y): CB 39.214 39.214 38.636 0.578 RESID 25 (Y): H 9.096 9.096 8.668 0.428 RESID 26 (K): N 120.929 120.929 118.621 2.308 RESID 26 (K): HA 3.994 3.994 4.095 -0.101 RESID 26 (K): C 177.839 177.839 177.292 0.547 RESID 26 (K): CA 59.247 59.247 58.631 0.616 RESID 26 (K): CB 32.440 32.440 32.334 0.106 RESID 26 (K): H 8.366 8.366 7.860 0.506 RESID 27 (K): N 117.106 117.106 117.325 -0.219 RESID 27 (K): HA 4.232 4.232 4.248 -0.016 RESID 27 (K): C 175.324 175.324 175.222 0.102 RESID 27 (K): CA 56.265 56.265 55.359 0.906 RESID 27 (K): CB 32.526 32.526 31.479 1.047 RESID 27 (K): H 7.177 7.177 7.175 0.002 RESID 28 (K): N 113.543 113.543 115.185 -1.642 RESID 28 (K): HA 2.681 2.681 2.661 0.020 RESID 28 (K): C 174.474 174.474 175.313 -0.839 RESID 28 (K): CA 56.903 56.903 57.447 -0.544 RESID 28 (K): CB 28.111 28.111 30.383 -2.272 RESID 28 (K): H 7.723 7.723 7.273 0.450 RESID 29 (D): N 119.251 119.251 120.117 -0.866 RESID 29 (D): HA 4.797 4.797 4.719 0.078 RESID 29 (D): C 177.042 177.042 176.130 0.912 RESID 29 (D): CA 51.142 51.142 53.372 -2.230 RESID 29 (D): CB 38.331 38.331 39.090 -0.759 RESID 29 (D): H 7.992 7.992 8.203 -0.211 RESID 30 (F): N 120.112 120.112 119.749 0.363 RESID 30 (F): HA 4.255 4.255 4.123 0.132 RESID 30 (F): C 177.308 177.308 177.134 0.174 RESID 30 (F): CA 60.132 60.132 62.785 -2.653 RESID 30 (F): CB 37.682 37.682 38.705 -1.023 RESID 30 (F): H 7.265 7.265 7.641 -0.376 RESID 31 (D): N 119.332 119.332 117.939 1.393 RESID 31 (D): HA 4.466 4.466 4.320 0.146 RESID 31 (D): C 179.221 179.221 178.263 0.958 RESID 31 (D): CA 57.756 57.756 58.012 -0.256 RESID 31 (D): CB 39.998 39.998 39.826 0.172 RESID 31 (D): H 8.665 8.665 8.963 -0.298 RESID 32 (T): N 118.678 118.678 118.060 0.618 RESID 32 (T): HA 3.793 3.793 3.987 -0.194 RESID 32 (T): C 175.714 175.714 176.115 -0.401 RESID 32 (T): CA 65.831 65.831 66.582 -0.751 RESID 32 (T): CB 67.220 67.220 68.547 -1.327 RESID 32 (T): H 7.344 7.344 7.853 -0.509 RESID 33 (A): N 123.065 123.065 125.430 -2.365 RESID 33 (A): HA 3.894 3.894 4.212 -0.318 RESID 33 (A): C 178.029 178.029 179.180 -1.151 RESID 33 (A): CA 56.260 56.260 55.365 0.895 RESID 33 (A): CB 18.047 18.047 18.448 -0.400 RESID 33 (A): H 8.030 8.030 8.488 -0.458 RESID 34 (L): N 114.841 114.841 119.457 -4.616 RESID 34 (L): HA 3.999 3.999 4.185 -0.186 RESID 34 (L): C 178.161 178.161 178.976 -0.815 RESID 34 (L): CA 58.525 58.525 58.185 0.340 RESID 34 (L): CB 42.114 42.114 41.533 0.581 RESID 34 (L): H 8.137 8.137 8.745 -0.608 RESID 35 (K): N 118.138 118.138 120.139 -2.001 RESID 35 (K): HA 4.054 4.054 3.915 0.139 RESID 35 (K): C 180.071 180.071 179.099 0.972 RESID 35 (K): CA 59.562 59.562 59.168 0.394 RESID 35 (K): CB 31.857 31.857 31.834 0.023 RESID 35 (K): H 7.282 7.282 8.511 -1.229 RESID 36 (H): N 118.114 118.114 119.620 -1.506 RESID 36 (H): HA 4.476 4.476 4.383 0.093 RESID 36 (H): C 177.998 177.998 178.128 -0.130 RESID 36 (H): CA 59.763 59.763 59.401 0.362 RESID 36 (H): CB 28.203 28.203 29.865 -1.662 RESID 36 (H): H 7.441 7.441 7.960 -0.519 RESID 37 (Y): N 118.564 118.564 120.086 -1.522 RESID 37 (Y): HA 4.526 4.526 4.185 0.341 RESID 37 (Y): C 178.102 178.102 178.315 -0.213 RESID 37 (Y): CA 58.850 58.850 61.214 -2.364 RESID 37 (Y): CB 37.550 37.550 37.815 -0.265 RESID 37 (Y): H 8.687 8.687 8.910 -0.223 RESID 38 (D): N 119.837 119.837 119.162 0.675 RESID 38 (D): HA 4.466 4.466 4.859 -0.393 RESID 38 (D): C 178.674 178.674 178.867 -0.193 RESID 38 (D): CA 57.648 57.648 57.435 0.213 RESID 38 (D): CB 40.916 40.916 40.698 0.218 RESID 38 (D): H 8.889 8.889 8.546 0.343 RESID 39 (K): N 120.361 120.361 120.265 0.096 RESID 39 (K): HA 4.135 4.135 4.073 0.062 RESID 39 (K): C 178.441 178.441 178.488 -0.047 RESID 39 (K): CA 58.144 58.144 58.622 -0.478 RESID 39 (K): CB 31.169 31.169 32.076 -0.907 RESID 39 (K): H 7.491 7.491 7.645 -0.154 RESID 40 (A): N 121.644 121.644 120.874 0.770 RESID 40 (A): HA 3.651 3.651 3.788 -0.137 RESID 40 (A): C 177.643 177.643 179.132 -1.489 RESID 40 (A): CA 55.836 55.836 55.100 0.736 RESID 40 (A): CB 16.420 16.420 17.743 -1.323 RESID 40 (A): H 8.268 8.268 8.134 0.134 RESID 41 (K): N 116.080 116.080 119.398 -3.318 RESID 41 (K): HA 4.185 4.185 4.482 -0.297 RESID 41 (K): C 177.820 177.820 178.739 -0.919 RESID 41 (K): CA 58.598 58.598 58.499 0.099 RESID 41 (K): CB 32.158 32.158 32.178 -0.020 RESID 41 (K): H 7.843 7.843 7.707 0.136 RESID 42 (E): N 117.455 117.455 118.553 -1.098 RESID 42 (E): HA 3.964 3.964 4.151 -0.187 RESID 42 (E): C 179.200 179.200 178.647 0.553 RESID 42 (E): CA 58.659 58.659 58.433 0.226 RESID 42 (E): CB 30.102 30.102 29.240 0.862 RESID 42 (E): H 7.648 7.648 7.626 0.022 RESID 43 (L): N 118.635 118.635 118.746 -0.111 RESID 43 (L): HA 4.155 4.155 4.235 -0.080 RESID 43 (L): C 177.325 177.325 177.464 -0.139 RESID 43 (L): CA 56.839 56.839 56.803 0.036 RESID 43 (L): CB 43.710 43.710 42.784 0.926 RESID 43 (L): H 7.896 7.896 7.705 0.191 RESID 44 (D): N 115.803 115.803 119.158 -3.355 RESID 44 (D): HA 5.126 5.126 5.043 0.083 RESID 44 (D): C 173.760 173.760 174.839 -1.079 RESID 44 (D): CA 51.218 51.218 51.473 -0.255 RESID 44 (D): CB 41.574 41.574 43.222 -1.648 RESID 44 (D): H 8.135 8.135 8.360 -0.225 RESID 45 (P): HA 4.942 4.942 4.759 0.183 RESID 45 (P): C 177.821 177.821 176.781 1.040 RESID 45 (P): CA 64.370 64.370 64.099 0.271 RESID 45 (P): CB 32.727 32.727 32.657 0.070 RESID 46 (T): N 107.971 107.971 109.071 -1.100 RESID 46 (T): HA 4.294 4.294 4.271 0.022 RESID 46 (T): C 172.614 172.614 174.612 -1.998 RESID 46 (T): CA 61.468 61.468 62.155 -0.687 RESID 46 (T): CB 69.093 69.093 69.547 -0.454 RESID 46 (T): H 7.774 7.774 7.826 -0.052 RESID 47 (N): N 119.032 119.032 123.557 -4.525 RESID 47 (N): HA 4.697 4.697 4.603 0.094 RESID 47 (N): C 176.334 176.334 176.268 0.066 RESID 47 (N): CA 51.636 51.636 52.314 -0.678 RESID 47 (N): CB 39.596 39.596 38.246 1.350 RESID 47 (N): H 6.934 6.934 8.198 -1.264 RESID 48 (M): N 126.118 126.118 125.547 0.571 RESID 48 (M): HA 3.894 3.894 4.098 -0.204 RESID 48 (M): C 176.775 176.775 177.126 -0.351 RESID 48 (M): CA 58.860 58.860 59.306 -0.446 RESID 48 (M): CB 33.061 33.061 31.937 1.124 RESID 48 (M): H 9.810 9.810 7.805 2.005 RESID 49 (T): N 115.234 115.234 116.404 -1.170 RESID 49 (T): HA 4.011 4.011 4.134 -0.123 RESID 49 (T): C 176.164 176.164 176.453 -0.289 RESID 49 (T): CA 64.980 64.980 65.779 -0.799 RESID 49 (T): CB 68.242 68.242 68.425 -0.183 RESID 49 (T): H 8.090 8.090 7.561 0.529 RESID 50 (Y): N 120.071 120.071 119.835 0.236 RESID 50 (Y): HA 4.486 4.486 4.347 0.139 RESID 50 (Y): C 177.042 177.042 177.950 -0.908 RESID 50 (Y): CA 58.458 58.458 59.830 -1.372 RESID 50 (Y): CB 35.984 35.984 37.189 -1.205 RESID 50 (Y): H 6.527 6.527 7.727 -1.200 RESID 51 (I): N 117.326 117.326 119.753 -2.427 RESID 51 (I): HA 4.126 4.126 3.697 0.429 RESID 51 (I): C 179.150 179.150 177.942 1.208 RESID 51 (I): CA 64.224 64.224 65.084 -0.860 RESID 51 (I): CB 38.432 38.432 37.689 0.743 RESID 51 (I): H 7.199 7.199 7.358 -0.159 RESID 52 (T): N 113.374 113.374 112.601 0.773 RESID 52 (T): HA 3.858 3.858 3.929 -0.071 RESID 52 (T): C 177.878 177.878 176.781 1.097 RESID 52 (T): CA 65.977 65.977 65.767 0.210 RESID 52 (T): CB 67.512 67.512 68.457 -0.945 RESID 52 (T): H 8.208 8.208 8.151 0.057 RESID 53 (N): N 121.924 121.924 119.400 2.524 RESID 53 (N): HA 4.165 4.165 4.214 -0.049 RESID 53 (N): C 177.323 177.323 176.918 0.405 RESID 53 (N): CA 56.151 56.151 55.575 0.576 RESID 53 (N): CB 35.884 35.884 38.319 -2.435 RESID 53 (N): H 8.241 8.241 7.497 0.744 RESID 54 (Q): N 117.889 117.889 120.103 -2.214 RESID 54 (Q): HA 3.934 3.934 3.883 0.051 RESID 54 (Q): C 178.282 178.282 178.244 0.038 RESID 54 (Q): CA 59.963 59.963 58.862 1.101 RESID 54 (Q): CB 29.591 29.591 28.597 0.994 RESID 54 (Q): H 7.182 7.182 8.120 -0.938 RESID 55 (A): N 120.928 120.928 121.728 -0.800 RESID 55 (A): HA 4.114 4.114 4.115 -0.001 RESID 55 (A): C 179.380 179.380 179.235 0.145 RESID 55 (A): CA 55.950 55.950 55.086 0.864 RESID 55 (A): CB 19.430 19.430 18.275 1.155 RESID 55 (A): H 8.342 8.342 8.269 0.073 RESID 56 (A): N 120.262 120.262 120.119 0.143 RESID 56 (A): HA 3.994 3.994 4.112 -0.118 RESID 56 (A): C 179.699 179.699 179.418 0.281 RESID 56 (A): CA 55.448 55.448 54.807 0.641 RESID 56 (A): CB 17.911 17.911 18.208 -0.297 RESID 56 (A): H 8.054 8.054 7.641 0.413 RESID 57 (V): N 117.872 117.872 119.113 -1.241 RESID 57 (V): HA 3.372 3.372 4.063 -0.691 RESID 57 (V): C 177.644 177.644 177.917 -0.273 RESID 57 (V): CA 67.187 67.187 66.095 1.092 RESID 57 (V): CB 30.667 30.667 31.475 -0.808 RESID 57 (V): H 7.432 7.432 7.535 -0.103 RESID 58 (Y): N 116.392 116.392 119.647 -3.255 RESID 58 (Y): HA 3.954 3.954 4.064 -0.110 RESID 58 (Y): C 177.325 177.325 177.988 -0.663 RESID 58 (Y): CA 64.370 64.370 62.188 2.182 RESID 58 (Y): CB 37.190 37.190 37.767 -0.577 RESID 58 (Y): H 7.658 7.658 7.683 -0.025 RESID 59 (F): N 120.039 120.039 119.206 0.833 RESID 59 (F): HA 3.813 3.813 3.800 0.013 RESID 59 (F): C 178.548 178.548 176.949 1.599 RESID 59 (F): CA 62.070 62.070 62.058 0.012 RESID 59 (F): CB 38.693 38.693 39.242 -0.549 RESID 59 (F): H 8.591 8.591 8.369 0.222 RESID 60 (E): N 121.020 121.020 116.882 4.138 RESID 60 (E): HA 4.034 4.034 3.954 0.080 RESID 60 (E): C 178.836 178.836 177.694 1.142 RESID 60 (E): CA 58.890 58.890 57.935 0.954 RESID 60 (E): CB 28.860 28.860 28.684 0.176 RESID 60 (E): H 8.085 8.085 7.724 0.361 RESID 61 (K): N 115.767 115.767 116.749 -0.982 RESID 61 (K): HA 4.074 4.074 4.036 0.038 RESID 61 (K): C 176.582 176.582 177.313 -0.731 RESID 61 (K): CA 57.154 57.154 56.677 0.477 RESID 61 (K): CB 32.774 32.774 32.830 -0.056 RESID 61 (K): H 7.675 7.675 7.949 -0.274 RESID 62 (G): N 107.292 107.292 107.028 0.264 RESID 62 (G): C 172.915 172.915 173.910 -0.995 RESID 62 (G): CA 44.512 44.512 44.479 0.033 RESID 62 (G): H 7.488 7.488 7.455 0.033 RESID 63 (D): N 120.929 120.929 122.931 -2.002 RESID 63 (D): HA 4.696 4.696 4.847 -0.151 RESID 63 (D): C 175.962 175.962 175.174 0.788 RESID 63 (D): CA 50.920 50.920 52.874 -1.954 RESID 63 (D): CB 39.482 39.482 39.852 -0.370 RESID 63 (D): H 7.865 7.865 8.273 -0.408 RESID 64 (Y): N 122.072 122.072 121.017 1.055 RESID 64 (Y): HA 3.974 3.974 4.172 -0.198 RESID 64 (Y): C 177.839 177.839 177.058 0.781 RESID 64 (Y): CA 60.908 60.908 61.547 -0.639 RESID 64 (Y): CB 36.905 36.905 37.797 -0.893 RESID 64 (Y): H 7.103 7.103 7.390 -0.287 RESID 65 (N): N 118.456 118.456 116.743 1.713 RESID 65 (N): HA 4.315 4.315 4.272 0.043 RESID 65 (N): C 177.432 177.432 177.186 0.246 RESID 65 (N): CA 56.990 56.990 57.222 -0.232 RESID 65 (N): CB 38.213 38.213 38.002 0.211 RESID 65 (N): H 8.742 8.742 8.715 0.027 RESID 66 (K): N 121.459 121.459 120.661 0.798 RESID 66 (K): HA 3.884 3.884 3.880 0.004 RESID 66 (K): C 178.193 178.193 177.622 0.571 RESID 66 (K): CA 57.756 57.756 58.535 -0.779 RESID 66 (K): CB 31.757 31.757 31.378 0.379 RESID 66 (K): H 7.619 7.619 7.774 -0.155 RESID 67 (C): N 116.063 116.063 118.302 -2.239 RESID 67 (C): HA 4.034 4.034 4.077 -0.043 RESID 67 (C): C 176.346 176.346 176.703 -0.357 RESID 67 (C): CA 62.672 62.672 62.779 -0.107 RESID 67 (C): CB 26.239 26.239 27.298 -1.059 RESID 67 (C): H 7.860 7.860 8.169 -0.309 RESID 68 (R): N 118.942 118.942 120.888 -1.946 RESID 68 (R): HA 4.183 4.183 3.838 0.345 RESID 68 (R): C 177.441 177.441 178.071 -0.630 RESID 68 (R): CA 59.337 59.337 59.030 0.307 RESID 68 (R): CB 29.733 29.733 29.227 0.506 RESID 68 (R): H 8.257 8.257 7.991 0.266 RESID 69 (E): N 119.700 119.700 120.046 -0.346 RESID 69 (E): HA 3.994 3.994 3.928 0.066 RESID 69 (E): C 180.035 180.035 179.066 0.969 RESID 69 (E): CA 59.261 59.261 59.636 -0.375 RESID 69 (E): CB 29.764 29.764 29.471 0.293 RESID 69 (E): H 7.974 7.974 8.000 -0.026 RESID 70 (L): N 119.268 119.268 119.115 0.153 RESID 70 (L): HA 4.104 4.104 3.995 0.109 RESID 70 (L): C 179.038 179.038 179.078 -0.040 RESID 70 (L): CA 57.555 57.555 57.712 -0.157 RESID 70 (L): CB 42.105 42.105 42.013 0.092 RESID 70 (L): H 8.078 8.078 8.397 -0.319 RESID 71 (C): N 118.150 118.150 118.602 -0.452 RESID 71 (C): HA 3.904 3.904 3.890 0.014 RESID 71 (C): C 176.670 176.670 176.627 0.043 RESID 71 (C): CA 65.758 65.758 64.975 0.784 RESID 71 (C): CB 28.359 28.359 26.872 1.488 RESID 71 (C): H 8.525 8.525 8.228 0.297 RESID 72 (E): N 118.476 118.476 120.005 -1.529 RESID 72 (E): HA 3.934 3.934 3.891 0.043 RESID 72 (E): C 179.660 179.660 178.681 0.979 RESID 72 (E): CA 60.351 60.351 59.481 0.870 RESID 72 (E): CB 29.563 29.563 29.288 0.275 RESID 72 (E): H 8.300 8.300 7.743 0.557 RESID 73 (K): N 120.889 120.889 120.168 0.721 RESID 73 (K): HA 4.205 4.205 4.038 0.167 RESID 73 (K): C 178.193 178.193 178.672 -0.479 RESID 73 (K): CA 58.232 58.232 59.130 -0.898 RESID 73 (K): CB 31.369 31.369 32.137 -0.768 RESID 73 (K): H 7.705 7.705 7.649 0.056 RESID 74 (A): N 121.229 121.229 122.207 -0.978 RESID 74 (A): HA 3.914 3.914 3.974 -0.060 RESID 74 (A): C 179.242 179.242 179.522 -0.280 RESID 74 (A): CA 55.135 55.135 55.245 -0.110 RESID 74 (A): CB 18.527 18.527 18.398 0.129 RESID 74 (A): H 8.790 8.790 8.388 0.402 RESID 75 (I): N 118.494 118.494 118.732 -0.238 RESID 75 (I): HA 3.312 3.312 3.514 -0.202 RESID 75 (I): C 176.836 176.836 177.854 -1.018 RESID 75 (I): CA 66.184 66.184 65.549 0.635 RESID 75 (I): CB 38.392 38.392 37.579 0.813 RESID 75 (I): H 8.043 8.043 8.539 -0.496 RESID 76 (E): N 119.775 119.775 120.750 -0.975 RESID 76 (E): HA 4.044 4.044 4.026 0.018 RESID 76 (E): C 179.716 179.716 179.124 0.592 RESID 76 (E): CA 59.986 59.986 59.442 0.544 RESID 76 (E): CB 29.664 29.664 29.228 0.436 RESID 76 (E): H 7.515 7.515 8.039 -0.524 RESID 77 (V): N 120.392 120.392 119.496 0.896 RESID 77 (V): HA 3.743 3.743 3.608 0.135 RESID 77 (V): C 179.291 179.291 178.112 1.179 RESID 77 (V): CA 66.413 66.413 66.404 0.008 RESID 77 (V): CB 32.432 32.432 31.573 0.859 RESID 77 (V): H 8.211 8.211 8.535 -0.324 RESID 78 (G): N 109.996 109.996 107.030 2.966 RESID 78 (G): C 176.722 176.722 175.660 1.062 RESID 78 (G): CA 48.073 48.073 47.002 1.071 RESID 78 (G): H 9.230 9.230 8.591 0.639 RESID 79 (R): N 121.556 121.556 121.588 -0.032 RESID 79 (R): HA 4.185 4.185 4.123 0.062 RESID 79 (R): C 180.549 180.549 178.060 2.489 RESID 79 (R): CA 59.337 59.337 58.781 0.556 RESID 79 (R): CB 29.764 29.764 30.346 -0.582 RESID 79 (R): H 8.932 8.932 8.553 0.379 RESID 80 (E): N 119.918 119.918 118.738 1.180 RESID 80 (E): HA 4.155 4.155 4.148 0.007 RESID 80 (E): C 177.361 177.361 177.434 -0.073 RESID 80 (E): CA 59.103 59.103 58.813 0.290 RESID 80 (E): CB 29.867 29.867 29.980 -0.113 RESID 80 (E): H 7.995 7.995 7.899 0.096 RESID 81 (N): N 114.100 114.100 115.452 -1.352 RESID 81 (N): HA 4.827 4.827 4.672 0.155 RESID 81 (N): C 173.323 173.323 175.215 -1.892 RESID 81 (N): CA 53.843 53.843 52.966 0.877 RESID 81 (N): CB 39.797 39.797 38.821 0.976 RESID 81 (N): H 7.745 7.745 8.226 -0.481 RESID 82 (R): N 116.935 116.935 114.628 2.307 RESID 82 (R): HA 4.040 4.040 3.976 0.064 RESID 82 (R): C 175.855 175.855 175.278 0.577 RESID 82 (R): CA 57.010 57.010 56.771 0.239 RESID 82 (R): CB 26.741 26.741 26.827 -0.086 RESID 82 (R): H 7.844 7.844 7.814 0.030 RESID 83 (E): N 118.693 118.693 119.299 -0.606 RESID 83 (E): HA 4.152 4.152 4.304 -0.152 RESID 83 (E): C 175.359 175.359 176.136 -0.777 RESID 83 (E): CA 56.058 56.058 55.494 0.564 RESID 83 (E): CB 30.757 30.757 30.923 -0.166 RESID 83 (E): H 8.500 8.500 8.287 0.213 RESID 84 (D): N 122.634 122.634 121.212 1.422 RESID 84 (D): HA 4.413 4.413 4.332 0.081 RESID 84 (D): C 178.282 178.282 177.402 0.880 RESID 84 (D): CA 55.170 55.170 55.796 -0.626 RESID 84 (D): CB 42.922 42.922 41.120 1.802 RESID 84 (D): H 8.688 8.688 8.554 0.134 RESID 85 (Y): N 126.492 126.492 121.372 5.120 RESID 85 (Y): HA 4.319 4.319 4.352 -0.033 RESID 85 (Y): C 177.239 177.239 176.902 0.337 RESID 85 (Y): CA 60.059 60.059 59.763 0.296 RESID 85 (Y): CB 37.482 37.482 37.888 -0.406 RESID 85 (Y): H 8.028 8.028 8.107 -0.079 RESID 86 (R): N 121.266 121.266 119.848 1.418 RESID 86 (R): HA 3.659 3.659 4.125 -0.466 RESID 86 (R): C 180.383 180.383 178.982 1.401 RESID 86 (R): CA 59.255 59.255 59.282 -0.027 RESID 86 (R): CB 29.453 29.453 28.966 0.487 RESID 86 (R): H 8.143 8.143 7.772 0.371 RESID 87 (Q): N 117.112 117.112 119.432 -2.320 RESID 87 (Q): HA 4.200 4.200 4.144 0.056 RESID 87 (Q): C 179.575 179.575 178.165 1.410 RESID 87 (Q): CA 57.661 57.661 58.578 -0.917 RESID 87 (Q): CB 28.787 28.787 28.051 0.736 RESID 87 (Q): H 7.778 7.778 8.160 -0.382 RESID 88 (I): N 121.842 121.842 120.721 1.121 RESID 88 (I): HA 3.446 3.446 3.651 -0.205 RESID 88 (I): C 178.069 178.069 178.069 0.000 RESID 88 (I): CA 64.830 64.830 65.362 -0.532 RESID 88 (I): CB 36.994 36.994 37.791 -0.797 RESID 88 (I): H 7.240 7.240 7.868 -0.628 RESID 89 (A): N 120.560 120.560 122.240 -1.680 RESID 89 (A): HA 4.355 4.355 4.387 -0.032 RESID 89 (A): C 182.001 182.001 179.683 2.318 RESID 89 (A): CA 56.408 56.408 55.726 0.682 RESID 89 (A): CB 20.312 20.312 18.429 1.883 RESID 89 (A): H 8.583 8.583 8.742 -0.159 RESID 90 (K): N 120.302 120.302 118.261 2.041 RESID 90 (K): HA 4.165 4.165 4.120 0.045 RESID 90 (K): C 178.884 178.884 178.998 -0.114 RESID 90 (K): CA 59.523 59.523 58.149 1.374 RESID 90 (K): CB 32.805 32.805 31.858 0.947 RESID 90 (K): H 7.604 7.604 7.657 -0.053 RESID 91 (A): N 124.336 124.336 123.311 1.025 RESID 91 (A): HA 4.183 4.183 4.107 0.076 RESID 91 (A): C 179.770 179.770 179.615 0.155 RESID 91 (A): CA 55.520 55.520 54.901 0.619 RESID 91 (A): CB 17.816 17.816 18.060 -0.244 RESID 91 (A): H 7.595 7.595 8.283 -0.688 RESID 92 (Y): N 115.829 115.829 119.370 -3.541 RESID 92 (Y): HA 4.571 4.571 4.187 0.384 RESID 92 (Y): C 178.689 178.689 178.164 0.525 RESID 92 (Y): CA 61.813 61.813 61.506 0.307 RESID 92 (Y): CB 38.578 38.578 37.834 0.744 RESID 92 (Y): H 7.915 7.915 8.557 -0.642 RESID 93 (A): N 120.944 120.944 121.787 -0.843 RESID 93 (A): HA 4.185 4.185 4.427 -0.242 RESID 93 (A): C 178.416 178.416 179.792 -1.376 RESID 93 (A): CA 55.950 55.950 55.220 0.730 RESID 93 (A): CB 18.002 18.002 18.376 -0.374 RESID 93 (A): H 8.221 8.221 8.717 -0.496 RESID 94 (R): N 119.009 119.009 119.000 0.009 RESID 94 (R): HA 4.047 4.047 4.109 -0.062 RESID 94 (R): C 179.238 179.238 178.543 0.695 RESID 94 (R): CA 59.223 59.223 59.152 0.071 RESID 94 (R): CB 27.950 27.950 30.331 -2.381 RESID 94 (R): H 7.999 7.999 7.886 0.113 RESID 95 (I): N 120.696 120.696 120.380 0.316 RESID 95 (I): HA 3.370 3.370 3.622 -0.252 RESID 95 (I): C 180.301 180.301 177.944 2.357 RESID 95 (I): CA 66.708 66.708 65.142 1.566 RESID 95 (I): CB 37.811 37.811 37.620 0.191 RESID 95 (I): H 7.833 7.833 8.612 -0.779 RESID 96 (G): N 108.871 108.871 106.864 2.007 RESID 96 (G): C 174.651 174.651 175.838 -1.187 RESID 96 (G): CA 48.910 48.910 47.243 1.667 RESID 96 (G): H 8.647 8.647 8.917 -0.270 RESID 97 (N): N 120.231 120.231 120.668 -0.437 RESID 97 (N): HA 4.859 4.859 4.959 -0.100 RESID 97 (N): C 178.056 178.056 178.279 -0.223 RESID 97 (N): CA 55.334 55.334 55.621 -0.287 RESID 97 (N): CB 37.739 37.739 38.623 -0.884 RESID 97 (N): H 9.392 9.392 8.549 0.843 RESID 98 (S): N 119.411 119.411 117.522 1.889 RESID 98 (S): HA 3.983 3.983 4.433 -0.450 RESID 98 (S): C 174.046 174.046 176.774 -2.728 RESID 98 (S): CA 62.700 62.700 62.476 0.224 RESID 98 (S): CB 62.675 62.675 63.133 -0.458 RESID 98 (S): H 8.485 8.485 8.384 0.101 RESID 99 (Y): N 121.027 121.027 121.958 -0.931 RESID 99 (Y): HA 4.385 4.385 4.423 -0.038 RESID 99 (Y): C 178.606 178.606 178.187 0.419 RESID 99 (Y): CA 62.037 62.037 60.572 1.466 RESID 99 (Y): CB 37.277 37.277 37.929 -0.652 RESID 99 (Y): H 7.370 7.370 7.840 -0.470 RESID 100 (F): N 123.698 123.698 119.897 3.801 RESID 100 (F): HA 3.635 3.635 4.057 -0.422 RESID 100 (F): C 179.898 179.898 177.133 2.765 RESID 100 (F): CA 62.062 62.062 61.419 0.644 RESID 100 (F): CB 40.139 40.139 39.436 0.703 RESID 100 (F): H 9.013 9.013 8.751 0.262 RESID 101 (K): N 118.902 118.902 115.882 3.020 RESID 101 (K): HA 4.105 4.105 3.920 0.185 RESID 101 (K): C 177.609 177.609 177.494 0.115 RESID 101 (K): CA 57.734 57.734 57.183 0.551 RESID 101 (K): CB 31.574 31.574 31.565 0.009 RESID 101 (K): H 8.164 8.164 7.917 0.247 RESID 102 (E): N 115.711 115.711 117.287 -1.576 RESID 102 (E): HA 4.272 4.272 4.100 0.172 RESID 102 (E): C 174.433 174.433 176.378 -1.945 RESID 102 (E): CA 56.337 56.337 56.307 0.030 RESID 102 (E): CB 31.222 31.222 30.361 0.861 RESID 102 (E): H 6.833 6.833 7.412 -0.579 RESID 103 (E): N 112.620 112.620 116.111 -3.491 RESID 103 (E): HA 2.649 2.649 3.051 -0.402 RESID 103 (E): C 174.956 174.956 174.703 0.253 RESID 103 (E): CA 57.082 57.082 57.294 -0.212 RESID 103 (E): CB 26.081 26.081 28.424 -2.343 RESID 103 (E): H 7.640 7.640 7.736 -0.096 RESID 104 (K): N 121.427 121.427 120.749 0.678 RESID 104 (K): HA 4.468 4.468 4.355 0.113 RESID 104 (K): C 177.520 177.520 176.243 1.277 RESID 104 (K): CA 53.824 53.824 54.910 -1.086 RESID 104 (K): CB 30.922 30.922 30.903 0.019 RESID 104 (K): H 7.772 7.772 8.032 -0.260 RESID 105 (Y): N 117.967 117.967 120.280 -2.313 RESID 105 (Y): HA 3.947 3.947 4.222 -0.275 RESID 105 (Y): C 177.255 177.255 177.823 -0.568 RESID 105 (Y): CA 62.596 62.596 61.631 0.965 RESID 105 (Y): CB 38.484 38.484 38.009 0.475 RESID 105 (Y): H 6.795 6.795 7.504 -0.709 RESID 106 (K): N 119.458 119.458 119.471 -0.013 RESID 106 (K): HA 3.975 3.975 3.951 0.024 RESID 106 (K): C 179.224 179.224 178.855 0.369 RESID 106 (K): CA 60.318 60.318 59.613 0.705 RESID 106 (K): CB 31.858 31.858 31.748 0.110 RESID 106 (K): H 8.743 8.743 8.479 0.264 RESID 107 (D): N 119.634 119.634 119.305 0.329 RESID 107 (D): HA 4.195 4.195 4.353 -0.158 RESID 107 (D): C 177.520 177.520 177.848 -0.328 RESID 107 (D): CA 57.196 57.196 57.384 -0.188 RESID 107 (D): CB 39.787 39.787 40.008 -0.221 RESID 107 (D): H 7.483 7.483 7.521 -0.038 RESID 108 (A): N 120.467 120.467 124.208 -3.741 RESID 108 (A): HA 4.053 4.053 3.964 0.089 RESID 108 (A): C 177.963 177.963 179.032 -1.069 RESID 108 (A): CA 56.058 56.058 55.432 0.626 RESID 108 (A): CB 17.795 17.795 18.751 -0.956 RESID 108 (A): H 8.039 8.039 8.146 -0.107 RESID 109 (I): N 116.973 116.973 117.911 -0.938 RESID 109 (I): HA 3.882 3.882 3.878 0.004 RESID 109 (I): C 177.475 177.475 177.744 -0.269 RESID 109 (I): CA 65.947 65.947 66.162 -0.215 RESID 109 (I): CB 39.394 39.394 37.918 1.476 RESID 109 (I): H 8.305 8.305 8.497 -0.192 RESID 110 (H): N 119.014 119.014 120.627 -1.613 RESID 110 (H): HA 4.232 4.232 4.017 0.215 RESID 110 (H): C 178.494 178.494 177.051 1.443 RESID 110 (H): CA 59.968 59.968 60.503 -0.535 RESID 110 (H): CB 29.898 29.898 29.705 0.193 RESID 110 (H): H 7.644 7.644 7.677 -0.033 RESID 111 (F): N 116.069 116.069 117.584 -1.515 RESID 111 (F): HA 3.947 3.947 4.196 -0.249 RESID 111 (F): C 178.919 178.919 178.087 0.832 RESID 111 (F): CA 63.889 63.889 61.840 2.049 RESID 111 (F): CB 38.742 38.742 38.795 -0.054 RESID 111 (F): H 7.731 7.731 8.331 -0.600 RESID 112 (Y): N 122.350 122.350 120.994 1.356 RESID 112 (Y): HA 4.592 4.592 4.355 0.237 RESID 112 (Y): C 178.759 178.759 178.415 0.344 RESID 112 (Y): CA 58.696 58.696 59.022 -0.326 RESID 112 (Y): CB 36.262 36.262 37.376 -1.114 RESID 112 (Y): H 9.586 9.586 8.627 0.959 RESID 113 (N): N 118.773 118.773 117.044 1.729 RESID 113 (N): HA 4.536 4.536 4.357 0.179 RESID 113 (N): C 179.016 179.016 177.838 1.178 RESID 113 (N): CA 56.710 56.710 55.974 0.737 RESID 113 (N): CB 37.532 37.532 38.374 -0.842 RESID 113 (N): H 8.939 8.939 8.633 0.306 RESID 114 (K): N 121.153 121.153 118.784 2.369 RESID 114 (K): HA 3.761 3.761 3.797 -0.036 RESID 114 (K): C 178.601 178.601 178.235 0.366 RESID 114 (K): CA 59.409 59.409 58.638 0.771 RESID 114 (K): CB 30.541 30.541 31.609 -1.068 RESID 114 (K): H 7.343 7.343 7.523 -0.180 RESID 115 (S): N 112.124 112.124 117.128 -5.004 RESID 115 (S): HA 4.208 4.208 4.424 -0.216 RESID 115 (S): C 176.635 176.635 176.080 0.555 RESID 115 (S): CA 62.616 62.616 61.379 1.237 RESID 115 (S): CB 63.713 63.713 62.754 0.959 RESID 115 (S): H 8.017 8.017 7.966 0.051 RESID 116 (L): N 117.778 117.778 121.422 -3.644 RESID 116 (L): HA 4.151 4.151 4.074 0.076 RESID 116 (L): C 178.034 178.034 178.608 -0.574 RESID 116 (L): CA 57.010 57.010 56.986 0.024 RESID 116 (L): CB 42.114 42.114 40.619 1.495 RESID 116 (L): H 8.741 8.741 8.532 0.209 RESID 117 (A): N 119.035 119.035 119.568 -0.533 RESID 117 (A): HA 4.049 4.049 4.046 0.003 RESID 117 (A): C 179.291 179.291 179.228 0.063 RESID 117 (A): CA 54.031 54.031 54.436 -0.405 RESID 117 (A): CB 18.189 18.189 18.760 -0.571 RESID 117 (A): H 7.657 7.657 7.558 0.099 RESID 118 (E): N 116.735 116.735 116.056 0.679 RESID 118 (E): HA 4.352 4.352 4.430 -0.078 RESID 118 (E): C 176.847 176.847 176.567 0.280 RESID 118 (E): CA 57.641 57.641 57.289 0.351 RESID 118 (E): CB 30.395 30.395 31.632 -1.237 RESID 118 (E): H 7.318 7.318 7.733 -0.415 RESID 119 (H): N 117.007 117.007 119.591 -2.584 RESID 119 (H): HA 4.792 4.792 4.875 -0.083 RESID 119 (H): C 172.886 172.886 173.485 -0.599 RESID 119 (H): CA 55.779 55.779 54.592 1.187 RESID 119 (H): CB 33.689 33.689 31.803 1.886 RESID 119 (H): H 8.399 8.399 8.715 -0.316 RESID 120 (R): N 130.659 130.659 127.743 2.916 RESID 120 (R): HA 4.152 4.152 4.275 -0.123 RESID 120 (R): C 175.063 175.063 175.082 -0.019 RESID 120 (R): CA 57.827 57.827 57.034 0.793 RESID 120 (R): CB 29.737 29.737 30.215 -0.478 RESID 120 (R): H 8.806 8.806 8.813 -0.007 RESID 121 (T): N 113.999 113.999 119.189 -5.190 RESID 121 (T): HA 4.787 4.787 4.712 0.075 RESID 121 (T): C 173.217 173.217 173.329 -0.112 RESID 121 (T): CA 57.638 57.638 58.685 -1.047 RESID 121 (T): CB 70.679 70.679 70.638 0.041 RESID 121 (T): H 6.599 6.599 7.957 -1.358 RESID 122 (P): HA 4.256 4.256 4.040 0.216 RESID 122 (P): CA 64.809 64.809 65.483 -0.674 RESID 122 (P): CB 31.760 31.760 31.725 0.035 RESID 123 (D): N 115.898 115.898 118.099 -2.201 RESID 123 (D): HA 4.292 4.292 4.367 -0.075 RESID 123 (D): C 178.477 178.477 178.651 -0.174 RESID 123 (D): CA 56.844 56.844 57.493 -0.649 RESID 123 (D): CB 40.159 40.159 40.245 -0.085 RESID 123 (D): H 8.642 8.642 8.695 -0.053 RESID 124 (V): N 119.650 119.650 119.422 0.228 RESID 124 (V): HA 3.332 3.332 3.556 -0.224 RESID 124 (V): C 177.166 177.166 177.633 -0.467 RESID 124 (V): CA 66.133 66.133 64.790 1.343 RESID 124 (V): CB 31.129 31.129 30.976 0.153 RESID 124 (V): H 7.045 7.045 7.471 -0.426 RESID 125 (L): N 121.626 121.626 121.855 -0.229 RESID 125 (L): HA 3.927 3.927 3.829 0.098 RESID 125 (L): C 178.548 178.548 178.149 0.399 RESID 125 (L): CA 58.671 58.671 58.622 0.049 RESID 125 (L): CB 41.866 41.866 41.665 0.201 RESID 125 (L): H 7.547 7.547 8.112 -0.565 RESID 126 (K): N 117.377 117.377 119.485 -2.108 RESID 126 (K): HA 4.014 4.014 3.802 0.212 RESID 126 (K): C 179.345 179.345 178.628 0.717 RESID 126 (K): CA 59.462 59.462 59.873 -0.411 RESID 126 (K): CB 32.367 32.367 32.185 0.182 RESID 126 (K): H 7.795 7.795 8.258 -0.463 RESID 127 (K): N 119.985 119.985 119.240 0.745 RESID 127 (K): HA 3.903 3.903 3.712 0.191 RESID 127 (K): C 177.910 177.910 178.516 -0.606 RESID 127 (K): CA 58.127 58.127 58.730 -0.603 RESID 127 (K): CB 31.595 31.595 31.238 0.357 RESID 127 (K): H 7.342 7.342 8.027 -0.685 RESID 128 (C): N 119.772 119.772 119.141 0.631 RESID 128 (C): HA 4.071 4.071 4.220 -0.149 RESID 128 (C): C 176.718 176.718 176.812 -0.094 RESID 128 (C): CA 63.133 63.133 62.641 0.492 RESID 128 (C): CB 26.288 26.288 26.435 -0.147 RESID 128 (C): H 8.271 8.271 8.122 0.149 RESID 129 (Q): N 117.454 117.454 118.880 -1.426 RESID 129 (Q): HA 4.163 4.163 3.970 0.193 RESID 129 (Q): C 179.492 179.492 178.255 1.237 RESID 129 (Q): CA 59.037 59.037 59.037 -0.000 RESID 129 (Q): CB 28.057 28.057 28.572 -0.515 RESID 129 (Q): H 8.277 8.277 8.021 0.256 RESID 130 (Q): N 120.672 120.672 121.062 -0.390 RESID 130 (Q): HA 4.124 4.124 3.959 0.165 RESID 130 (Q): C 178.388 178.388 178.133 0.255 RESID 130 (Q): CA 59.130 59.130 58.835 0.295 RESID 130 (Q): CB 28.336 28.336 28.195 0.141 RESID 130 (Q): H 8.209 8.209 8.406 -0.197 RESID 131 (A): N 121.550 121.550 121.187 0.363 RESID 131 (A): HA 4.022 4.022 4.054 -0.032 RESID 131 (A): C 178.280 178.280 179.364 -1.084 RESID 131 (A): CA 55.499 55.499 55.759 -0.260 RESID 131 (A): CB 18.589 18.589 18.521 0.068 RESID 131 (A): H 8.488 8.488 8.778 -0.290 RESID 132 (E): N 116.853 116.853 118.961 -2.108 RESID 132 (E): HA 3.882 3.882 4.124 -0.242 RESID 132 (E): C 178.937 178.937 179.041 -0.104 RESID 132 (E): CA 59.803 59.803 59.417 0.386 RESID 132 (E): CB 30.321 30.321 29.732 0.589 RESID 132 (E): H 8.516 8.516 7.873 0.643 RESID 133 (K): N 120.138 120.138 118.635 1.503 RESID 133 (K): HA 3.994 3.994 4.122 -0.128 RESID 133 (K): C 178.618 178.618 179.167 -0.549 RESID 133 (K): CA 59.503 59.503 59.071 0.432 RESID 133 (K): CB 32.412 32.412 32.221 0.191 RESID 133 (K): H 7.867 7.867 8.137 -0.270 RESID 134 (I): N 119.746 119.746 121.902 -2.156 RESID 134 (I): HA 3.612 3.612 3.597 0.015 RESID 134 (I): C 178.884 178.884 178.187 0.697 RESID 134 (I): CA 64.902 64.902 65.167 -0.265 RESID 134 (I): CB 38.204 38.204 37.688 0.516 RESID 134 (I): H 7.747 7.747 8.275 -0.528 RESID 135 (L): N 119.242 119.242 119.528 -0.286 RESID 135 (L): HA 4.007 4.007 3.814 0.193 RESID 135 (L): C 179.471 179.471 178.580 0.891 RESID 135 (L): CA 57.661 57.661 58.092 -0.431 RESID 135 (L): CB 42.304 42.304 41.663 0.641 RESID 135 (L): H 7.735 7.735 8.147 -0.412 RESID 136 (K): N 117.964 117.964 118.831 -0.867 RESID 136 (K): HA 4.161 4.161 4.026 0.135 RESID 136 (K): C 178.246 178.246 178.057 0.189 RESID 136 (K): CA 58.119 58.119 58.975 -0.856 RESID 136 (K): CB 32.440 32.440 32.344 0.096 RESID 136 (K): H 7.810 7.810 7.968 -0.158 RESID 137 (E): N 117.818 117.818 117.550 0.268 RESID 137 (E): HA 4.245 4.245 4.238 0.007 RESID 137 (E): C 177.095 177.095 177.883 -0.788 RESID 137 (E): CA 57.482 57.482 57.942 -0.460 RESID 137 (E): CB 29.640 29.640 30.046 -0.406 RESID 137 (E): H 7.793 7.793 7.724 0.069 RESID 138 (Q): N 118.229 118.229 117.949 0.280 RESID 138 (Q): HA 4.403 4.403 4.267 0.136 RESID 138 (Q): C 175.413 175.413 176.778 -1.365 RESID 138 (Q): CA 55.986 55.986 57.219 -1.233 RESID 138 (Q): CB 29.498 29.498 29.397 0.101 RESID 138 (Q): H 7.737 7.737 7.780 -0.043 N HA C CA CB H RESID 11 (K): -1.877 0.046 0.144 0.460 0.440 -0.770 RESID 12 (K): 1.559 -0.009 0.427 0.669 0.481 -0.934 RESID 13 (Q): 0.396 0.123 0.633 -0.435 -0.367 0.391 RESID 14 (A): 0.418 -0.070 -0.321 0.336 0.812 -0.106 RESID 15 (L): -2.269 -0.042 1.232 0.223 0.894 0.260 RESID 16 (K): -0.708 0.008 0.763 -0.665 -0.632 -0.283 RESID 17 (E): 0.657 0.046 0.142 0.762 -0.297 -0.431 RESID 18 (K): -0.231 -0.028 -0.483 0.296 -1.432 0.557 RESID 19 (E): -0.561 0.144 0.462 -0.014 -0.257 0.072 RESID 20 (L): 0.863 0.141 2.201 0.119 -0.040 -0.680 RESID 21 (G): 2.202 ----- -1.288 1.318 ----- 0.455 RESID 22 (N): 1.599 0.100 0.606 0.031 -1.067 1.040 RESID 23 (D): 1.521 0.012 0.044 0.206 0.098 -0.059 RESID 24 (A): -1.136 0.232 0.356 0.452 -1.018 -0.164 RESID 25 (Y): 1.854 -0.051 1.598 -0.434 0.578 0.428 RESID 26 (K): 2.308 -0.101 0.547 0.616 0.106 0.506 RESID 27 (K): -0.219 -0.016 0.102 0.906 1.047 0.002 RESID 28 (K): -1.642 0.020 -0.839 -0.544 -2.272 0.450 RESID 29 (D): -0.866 0.078 0.912 -2.230 -0.759 -0.211 RESID 30 (F): 0.363 0.132 0.174 -2.653 -1.023 -0.376 RESID 31 (D): 1.393 0.146 0.958 -0.256 0.172 -0.298 RESID 32 (T): 0.618 -0.194 -0.401 -0.751 -1.327 -0.509 RESID 33 (A): -2.365 -0.318 -1.151 0.895 -0.400 -0.458 RESID 34 (L): -4.616 -0.186 -0.815 0.340 0.581 -0.608 RESID 35 (K): -2.001 0.139 0.972 0.394 0.023 -1.229 RESID 36 (H): -1.506 0.093 -0.130 0.362 -1.662 -0.519 RESID 37 (Y): -1.522 0.341 -0.213 -2.364 -0.265 -0.223 RESID 38 (D): 0.675 -0.393 -0.193 0.213 0.218 0.343 RESID 39 (K): 0.096 0.062 -0.047 -0.478 -0.907 -0.154 RESID 40 (A): 0.770 -0.137 -1.489 0.736 -1.323 0.134 RESID 41 (K): -3.318 -0.297 -0.919 0.099 -0.020 0.136 RESID 42 (E): -1.098 -0.187 0.553 0.226 0.862 0.022 RESID 43 (L): -0.111 -0.080 -0.139 0.036 0.926 0.191 RESID 44 (D): -3.355 0.083 -1.079 -0.255 -1.648 -0.225 RESID 45 (P): ----- 0.183 1.040 0.271 0.070 ----- RESID 46 (T): -1.100 0.022 -1.998 -0.687 -0.454 -0.052 RESID 47 (N): -4.525 0.094 0.066 -0.678 1.350 -1.264 RESID 48 (M): 0.571 -0.204 -0.351 -0.446 1.124 2.005 RESID 49 (T): -1.170 -0.123 -0.289 -0.799 -0.183 0.529 RESID 50 (Y): 0.236 0.139 -0.908 -1.372 -1.205 -1.200 RESID 51 (I): -2.427 0.429 1.208 -0.860 0.743 -0.159 RESID 52 (T): 0.773 -0.071 1.097 0.210 -0.945 0.057 RESID 53 (N): 2.524 -0.049 0.405 0.576 -2.435 0.744 RESID 54 (Q): -2.214 0.051 0.038 1.101 0.994 -0.938 RESID 55 (A): -0.800 -0.001 0.145 0.864 1.155 0.073 RESID 56 (A): 0.143 -0.118 0.281 0.641 -0.297 0.413 RESID 57 (V): -1.241 -0.691 -0.273 1.092 -0.808 -0.103 RESID 58 (Y): -3.255 -0.110 -0.663 2.182 -0.577 -0.025 RESID 59 (F): 0.833 0.013 1.599 0.012 -0.549 0.222 RESID 60 (E): 4.138 0.080 1.142 0.954 0.176 0.361 RESID 61 (K): -0.982 0.038 -0.731 0.477 -0.056 -0.274 RESID 62 (G): 0.264 ----- -0.995 0.033 ----- 0.033 RESID 63 (D): -2.002 -0.151 0.788 -1.954 -0.370 -0.408 RESID 64 (Y): 1.055 -0.198 0.781 -0.639 -0.893 -0.287 RESID 65 (N): 1.713 0.043 0.246 -0.232 0.211 0.027 RESID 66 (K): 0.798 0.004 0.571 -0.779 0.379 -0.155 RESID 67 (C): -2.239 -0.043 -0.357 -0.107 -1.059 -0.309 RESID 68 (R): -1.946 0.345 -0.630 0.307 0.506 0.266 RESID 69 (E): -0.346 0.066 0.969 -0.375 0.293 -0.026 RESID 70 (L): 0.153 0.109 -0.040 -0.157 0.092 -0.319 RESID 71 (C): -0.452 0.014 0.043 0.784 1.488 0.297 RESID 72 (E): -1.529 0.043 0.979 0.870 0.275 0.557 RESID 73 (K): 0.721 0.167 -0.479 -0.898 -0.768 0.056 RESID 74 (A): -0.978 -0.060 -0.280 -0.110 0.129 0.402 RESID 75 (I): -0.238 -0.202 -1.018 0.635 0.813 -0.496 RESID 76 (E): -0.975 0.018 0.592 0.544 0.436 -0.524 RESID 77 (V): 0.896 0.135 1.179 0.008 0.859 -0.324 RESID 78 (G): 2.966 ----- 1.062 1.071 ----- 0.639 RESID 79 (R): -0.032 0.062 2.489 0.556 -0.582 0.379 RESID 80 (E): 1.180 0.007 -0.073 0.290 -0.113 0.096 RESID 81 (N): -1.352 0.155 -1.892 0.877 0.976 -0.481 RESID 82 (R): 2.307 0.064 0.577 0.239 -0.086 0.030 RESID 83 (E): -0.606 -0.152 -0.777 0.564 -0.166 0.213 RESID 84 (D): 1.422 0.081 0.880 -0.626 1.802 0.134 RESID 85 (Y): 5.120 -0.033 0.337 0.296 -0.406 -0.079 RESID 86 (R): 1.418 -0.466 1.401 -0.027 0.487 0.371 RESID 87 (Q): -2.320 0.056 1.410 -0.917 0.736 -0.382 RESID 88 (I): 1.121 -0.205 0.000 -0.532 -0.797 -0.628 RESID 89 (A): -1.680 -0.032 2.318 0.682 1.883 -0.159 RESID 90 (K): 2.041 0.045 -0.114 1.374 0.947 -0.053 RESID 91 (A): 1.025 0.076 0.155 0.619 -0.244 -0.688 RESID 92 (Y): -3.541 0.384 0.525 0.307 0.744 -0.642 RESID 93 (A): -0.843 -0.242 -1.376 0.730 -0.374 -0.496 RESID 94 (R): 0.009 -0.062 0.695 0.071 -2.381 0.113 RESID 95 (I): 0.316 -0.252 2.357 1.566 0.191 -0.779 RESID 96 (G): 2.007 ----- -1.187 1.667 ----- -0.270 RESID 97 (N): -0.437 -0.100 -0.223 -0.287 -0.884 0.843 RESID 98 (S): 1.889 -0.450 -2.728 0.224 -0.458 0.101 RESID 99 (Y): -0.931 -0.038 0.419 1.466 -0.652 -0.470 RESID 100 (F): 3.801 -0.422 2.765 0.644 0.703 0.262 RESID 101 (K): 3.020 0.185 0.115 0.551 0.009 0.247 RESID 102 (E): -1.576 0.172 -1.945 0.030 0.861 -0.579 RESID 103 (E): -3.491 -0.402 0.253 -0.212 -2.343 -0.096 RESID 104 (K): 0.678 0.113 1.277 -1.086 0.019 -0.260 RESID 105 (Y): -2.313 -0.275 -0.568 0.965 0.475 -0.709 RESID 106 (K): -0.013 0.024 0.369 0.705 0.110 0.264 RESID 107 (D): 0.329 -0.158 -0.328 -0.188 -0.221 -0.038 RESID 108 (A): -3.741 0.089 -1.069 0.626 -0.956 -0.107 RESID 109 (I): -0.938 0.004 -0.269 -0.215 1.476 -0.192 RESID 110 (H): -1.613 0.215 1.443 -0.535 0.193 -0.033 RESID 111 (F): -1.515 -0.249 0.832 2.049 -0.054 -0.600 RESID 112 (Y): 1.356 0.237 0.344 -0.326 -1.114 0.959 RESID 113 (N): 1.729 0.179 1.178 0.737 -0.842 0.306 RESID 114 (K): 2.369 -0.036 0.366 0.771 -1.068 -0.180 RESID 115 (S): -5.004 -0.216 0.555 1.237 0.959 0.051 RESID 116 (L): -3.644 0.076 -0.574 0.024 1.495 0.209 RESID 117 (A): -0.533 0.003 0.063 -0.405 -0.571 0.099 RESID 118 (E): 0.679 -0.078 0.280 0.351 -1.237 -0.415 RESID 119 (H): -2.584 -0.083 -0.599 1.187 1.886 -0.316 RESID 120 (R): 2.916 -0.123 -0.019 0.793 -0.478 -0.007 RESID 121 (T): -5.190 0.075 -0.112 -1.047 0.041 -1.358 RESID 122 (P): ----- 0.216 ----- -0.674 0.035 ----- RESID 123 (D): -2.201 -0.075 -0.174 -0.649 -0.085 -0.053 RESID 124 (V): 0.228 -0.224 -0.467 1.343 0.153 -0.426 RESID 125 (L): -0.229 0.098 0.399 0.049 0.201 -0.565 RESID 126 (K): -2.108 0.212 0.717 -0.411 0.182 -0.463 RESID 127 (K): 0.745 0.191 -0.606 -0.603 0.357 -0.685 RESID 128 (C): 0.631 -0.149 -0.094 0.492 -0.147 0.149 RESID 129 (Q): -1.426 0.193 1.237 -0.000 -0.515 0.256 RESID 130 (Q): -0.390 0.165 0.255 0.295 0.141 -0.197 RESID 131 (A): 0.363 -0.032 -1.084 -0.260 0.068 -0.290 RESID 132 (E): -2.108 -0.242 -0.104 0.386 0.589 0.643 RESID 133 (K): 1.503 -0.128 -0.549 0.432 0.191 -0.270 RESID 134 (I): -2.156 0.015 0.697 -0.265 0.516 -0.528 RESID 135 (L): -0.286 0.193 0.891 -0.431 0.641 -0.412 RESID 136 (K): -0.867 0.135 0.189 -0.856 0.096 -0.158 RESID 137 (E): 0.268 0.007 -0.788 -0.460 -0.406 0.069 RESID 138 (Q): 0.280 0.136 -1.365 -1.233 0.101 -0.043 DATA CS_STAT_INFO N RMS: 1.910 ppm Count: 127 Average Difference: 0.309 +/- 1.892 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 133 Average Difference: 0.007 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 128 Average Difference: -0.135 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.818 ppm Count: 129 Average Difference: -0.119 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 125 Average Difference: 0.066 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 127 Average Difference: 0.093 +/- 0.482 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 119.509 -1.806 RESID 10 (N): HA 4.524 4.524 4.521 0.003 RESID 10 (N): C 177.151 177.151 177.401 -0.250 RESID 10 (N): CA 56.552 56.552 56.111 0.441 RESID 10 (N): CB 36.901 36.901 38.102 -1.201 RESID 10 (N): H 8.639 8.639 8.796 -0.157 RESID 11 (K): N 119.205 119.205 119.554 -0.349 RESID 11 (K): HA 4.059 4.059 4.012 0.047 RESID 11 (K): C 178.916 178.916 178.667 0.249 RESID 11 (K): CA 60.061 60.061 59.890 0.171 RESID 11 (K): CB 32.691 32.691 32.007 0.684 RESID 11 (K): H 7.559 7.559 8.470 -0.911 RESID 12 (K): N 119.881 119.881 119.534 0.347 RESID 12 (K): HA 4.055 4.055 4.078 -0.023 RESID 12 (K): C 179.607 179.607 178.846 0.761 RESID 12 (K): CA 59.430 59.430 58.915 0.515 RESID 12 (K): CB 32.412 32.412 31.698 0.714 RESID 12 (K): H 7.907 7.907 7.686 0.221 RESID 13 (Q): N 119.409 119.409 119.108 0.301 RESID 13 (Q): HA 4.104 4.104 4.001 0.103 RESID 13 (Q): C 178.532 178.532 177.762 0.770 RESID 13 (Q): CA 58.458 58.458 58.745 -0.287 RESID 13 (Q): CB 28.259 28.259 28.662 -0.403 RESID 13 (Q): H 8.338 8.338 8.174 0.164 RESID 14 (A): N 123.211 123.211 122.691 0.520 RESID 14 (A): HA 3.772 3.772 3.857 -0.085 RESID 14 (A): C 178.458 178.458 178.973 -0.515 RESID 14 (A): CA 55.800 55.800 55.220 0.580 RESID 14 (A): CB 18.915 18.915 18.197 0.718 RESID 14 (A): H 8.327 8.327 8.514 -0.187 RESID 15 (L): N 117.307 117.307 119.269 -1.962 RESID 15 (L): HA 4.165 4.165 4.065 0.100 RESID 15 (L): C 179.730 179.730 178.990 0.740 RESID 15 (L): CA 57.941 57.941 57.613 0.328 RESID 15 (L): CB 42.085 42.085 41.753 0.332 RESID 15 (L): H 7.655 7.655 7.588 0.067 RESID 16 (K): N 119.952 119.952 119.676 0.276 RESID 16 (K): HA 4.111 4.111 3.912 0.199 RESID 16 (K): C 179.415 179.415 178.771 0.644 RESID 16 (K): CA 58.944 58.944 59.065 -0.121 RESID 16 (K): CB 31.595 31.595 31.782 -0.188 RESID 16 (K): H 7.367 7.367 7.372 -0.005 RESID 17 (E): N 119.005 119.005 119.374 -0.369 RESID 17 (E): HA 3.975 3.975 3.963 0.012 RESID 17 (E): C 179.079 179.079 178.922 0.157 RESID 17 (E): CA 59.337 59.337 58.802 0.535 RESID 17 (E): CB 28.601 28.601 29.055 -0.454 RESID 17 (E): H 7.980 7.980 8.378 -0.398 RESID 18 (K): N 120.489 120.489 120.711 -0.222 RESID 18 (K): HA 3.783 3.783 3.812 -0.029 RESID 18 (K): C 178.069 178.069 178.628 -0.559 RESID 18 (K): CA 60.251 60.251 59.892 0.359 RESID 18 (K): CB 31.055 31.055 32.458 -1.403 RESID 18 (K): H 8.613 8.613 8.165 0.448 RESID 19 (E): N 119.479 119.479 119.325 0.154 RESID 19 (E): HA 4.087 4.087 4.053 0.034 RESID 19 (E): C 179.398 179.398 178.971 0.427 RESID 19 (E): CA 59.448 59.448 58.889 0.559 RESID 19 (E): CB 29.267 29.267 29.257 0.010 RESID 19 (E): H 7.922 7.922 7.984 -0.062 RESID 20 (L): N 120.554 120.554 120.148 0.406 RESID 20 (L): HA 3.904 3.904 3.883 0.021 RESID 20 (L): C 181.275 181.275 179.022 2.253 RESID 20 (L): CA 57.742 57.742 57.492 0.250 RESID 20 (L): CB 40.112 40.112 40.520 -0.408 RESID 20 (L): H 7.863 7.863 8.529 -0.666 RESID 21 (G): N 109.231 109.231 107.276 1.955 RESID 21 (G): C 174.385 174.385 175.645 -1.260 RESID 21 (G): CA 48.076 48.076 46.911 1.165 RESID 21 (G): H 8.665 8.665 8.424 0.241 RESID 22 (N): N 122.002 122.002 120.498 1.504 RESID 22 (N): HA 4.626 4.626 4.476 0.150 RESID 22 (N): C 177.991 177.991 177.211 0.780 RESID 22 (N): CA 55.520 55.520 55.547 -0.027 RESID 22 (N): CB 37.460 37.460 38.358 -0.898 RESID 22 (N): H 9.024 9.024 7.881 1.143 RESID 23 (D): N 121.793 121.793 120.022 1.771 RESID 23 (D): HA 4.415 4.415 4.340 0.075 RESID 23 (D): C 178.140 178.140 178.058 0.082 RESID 23 (D): CA 57.755 57.755 57.360 0.395 RESID 23 (D): CB 40.997 40.997 40.864 0.134 RESID 23 (D): H 8.195 8.195 8.295 -0.100 RESID 24 (A): N 121.170 121.170 121.738 -0.568 RESID 24 (A): HA 4.195 4.195 3.945 0.250 RESID 24 (A): C 179.327 179.327 179.004 0.323 RESID 24 (A): CA 55.091 55.091 54.711 0.380 RESID 24 (A): CB 17.389 17.389 18.285 -0.895 RESID 24 (A): H 7.467 7.467 7.578 -0.111 RESID 25 (Y): N 121.325 121.325 119.906 1.419 RESID 25 (Y): HA 3.831 3.831 3.873 -0.042 RESID 25 (Y): C 179.867 179.867 178.081 1.786 RESID 25 (Y): CA 61.572 61.572 61.935 -0.363 RESID 25 (Y): CB 39.214 39.214 38.603 0.611 RESID 25 (Y): H 9.096 9.096 8.567 0.529 RESID 26 (K): N 120.929 120.929 116.353 4.576 RESID 26 (K): HA 3.994 3.994 4.192 -0.198 RESID 26 (K): C 177.839 177.839 177.427 0.412 RESID 26 (K): CA 59.247 59.247 58.105 1.142 RESID 26 (K): CB 32.440 32.440 32.069 0.371 RESID 26 (K): H 8.366 8.366 7.792 0.574 RESID 27 (K): N 117.106 117.106 117.606 -0.500 RESID 27 (K): HA 4.232 4.232 4.311 -0.079 RESID 27 (K): C 175.324 175.324 175.828 -0.504 RESID 27 (K): CA 56.265 56.265 54.942 1.323 RESID 27 (K): CB 32.526 32.526 31.843 0.683 RESID 27 (K): H 7.177 7.177 7.318 -0.141 RESID 28 (K): N 113.543 113.543 114.723 -1.180 RESID 28 (K): HA 2.681 2.681 2.602 0.079 RESID 28 (K): C 174.474 174.474 175.285 -0.811 RESID 28 (K): CA 56.903 56.903 57.559 -0.656 RESID 28 (K): CB 28.111 28.111 30.147 -2.036 RESID 28 (K): H 7.723 7.723 7.356 0.367 RESID 29 (D): N 119.251 119.251 120.186 -0.935 RESID 29 (D): HA 4.797 4.797 4.668 0.129 RESID 29 (D): C 177.042 177.042 176.125 0.917 RESID 29 (D): CA 51.142 51.142 53.611 -2.469 RESID 29 (D): CB 38.331 38.331 39.136 -0.805 RESID 29 (D): H 7.992 7.992 7.917 0.075 RESID 30 (F): N 120.112 120.112 119.491 0.621 RESID 30 (F): HA 4.255 4.255 4.071 0.184 RESID 30 (F): C 177.308 177.308 177.113 0.195 RESID 30 (F): CA 60.132 60.132 62.344 -2.212 RESID 30 (F): CB 37.682 37.682 38.593 -0.910 RESID 30 (F): H 7.265 7.265 7.702 -0.437 RESID 31 (D): N 119.332 119.332 118.157 1.175 RESID 31 (D): HA 4.466 4.466 4.320 0.146 RESID 31 (D): C 179.221 179.221 178.221 1.000 RESID 31 (D): CA 57.756 57.756 57.735 0.021 RESID 31 (D): CB 39.998 39.998 39.721 0.277 RESID 31 (D): H 8.665 8.665 8.869 -0.204 RESID 32 (T): N 118.678 118.678 117.272 1.406 RESID 32 (T): HA 3.793 3.793 4.041 -0.248 RESID 32 (T): C 175.714 175.714 176.168 -0.454 RESID 32 (T): CA 65.831 65.831 66.538 -0.707 RESID 32 (T): CB 67.220 67.220 68.579 -1.359 RESID 32 (T): H 7.344 7.344 7.871 -0.527 RESID 33 (A): N 123.065 123.065 126.102 -3.037 RESID 33 (A): HA 3.894 3.894 4.228 -0.334 RESID 33 (A): C 178.029 178.029 179.346 -1.317 RESID 33 (A): CA 56.260 56.260 55.160 1.100 RESID 33 (A): CB 18.047 18.047 18.451 -0.404 RESID 33 (A): H 8.030 8.030 8.608 -0.578 RESID 34 (L): N 114.841 114.841 118.788 -3.947 RESID 34 (L): HA 3.999 3.999 4.290 -0.291 RESID 34 (L): C 178.161 178.161 179.062 -0.901 RESID 34 (L): CA 58.525 58.525 57.713 0.812 RESID 34 (L): CB 42.114 42.114 41.148 0.966 RESID 34 (L): H 8.137 8.137 8.681 -0.544 RESID 35 (K): N 118.138 118.138 120.236 -2.098 RESID 35 (K): HA 4.054 4.054 3.928 0.126 RESID 35 (K): C 180.071 180.071 179.051 1.020 RESID 35 (K): CA 59.562 59.562 59.154 0.408 RESID 35 (K): CB 31.857 31.857 31.875 -0.018 RESID 35 (K): H 7.282 7.282 8.115 -0.833 RESID 36 (H): N 118.114 118.114 119.125 -1.011 RESID 36 (H): HA 4.476 4.476 4.478 -0.002 RESID 36 (H): C 177.998 177.998 177.978 0.020 RESID 36 (H): CA 59.763 59.763 59.459 0.304 RESID 36 (H): CB 28.203 28.203 29.995 -1.792 RESID 36 (H): H 7.441 7.441 7.674 -0.233 RESID 37 (Y): N 118.564 118.564 120.683 -2.119 RESID 37 (Y): HA 4.526 4.526 4.163 0.363 RESID 37 (Y): C 178.102 178.102 178.092 0.010 RESID 37 (Y): CA 58.850 58.850 61.645 -2.795 RESID 37 (Y): CB 37.550 37.550 37.745 -0.195 RESID 37 (Y): H 8.687 8.687 8.530 0.157 RESID 38 (D): N 119.837 119.837 118.627 1.210 RESID 38 (D): HA 4.466 4.466 4.394 0.072 RESID 38 (D): C 178.674 178.674 178.551 0.123 RESID 38 (D): CA 57.648 57.648 57.575 0.073 RESID 38 (D): CB 40.916 40.916 40.995 -0.079 RESID 38 (D): H 8.889 8.889 8.598 0.291 RESID 39 (K): N 120.361 120.361 119.977 0.384 RESID 39 (K): HA 4.135 4.135 4.028 0.107 RESID 39 (K): C 178.441 178.441 178.589 -0.148 RESID 39 (K): CA 58.144 58.144 58.718 -0.574 RESID 39 (K): CB 31.169 31.169 32.046 -0.877 RESID 39 (K): H 7.491 7.491 7.844 -0.353 RESID 40 (A): N 121.644 121.644 120.579 1.065 RESID 40 (A): HA 3.651 3.651 3.818 -0.167 RESID 40 (A): C 177.643 177.643 178.952 -1.309 RESID 40 (A): CA 55.836 55.836 55.146 0.690 RESID 40 (A): CB 16.420 16.420 17.848 -1.428 RESID 40 (A): H 8.268 8.268 8.482 -0.214 RESID 41 (K): N 116.080 116.080 119.001 -2.921 RESID 41 (K): HA 4.185 4.185 4.482 -0.297 RESID 41 (K): C 177.820 177.820 177.825 -0.005 RESID 41 (K): CA 58.598 58.598 58.679 -0.081 RESID 41 (K): CB 32.158 32.158 32.680 -0.522 RESID 41 (K): H 7.843 7.843 7.568 0.275 RESID 42 (E): N 117.455 117.455 118.806 -1.351 RESID 42 (E): HA 3.964 3.964 4.181 -0.217 RESID 42 (E): C 179.200 179.200 178.266 0.934 RESID 42 (E): CA 58.659 58.659 58.796 -0.137 RESID 42 (E): CB 30.102 30.102 29.989 0.113 RESID 42 (E): H 7.648 7.648 7.626 0.022 RESID 43 (L): N 118.635 118.635 118.598 0.037 RESID 43 (L): HA 4.155 4.155 4.257 -0.102 RESID 43 (L): C 177.325 177.325 177.695 -0.370 RESID 43 (L): CA 56.839 56.839 56.800 0.039 RESID 43 (L): CB 43.710 43.710 43.173 0.537 RESID 43 (L): H 7.896 7.896 7.890 0.006 RESID 44 (D): N 115.803 115.803 118.697 -2.894 RESID 44 (D): HA 5.126 5.126 5.033 0.093 RESID 44 (D): C 173.760 173.760 175.133 -1.373 RESID 44 (D): CA 51.218 51.218 51.589 -0.371 RESID 44 (D): CB 41.574 41.574 42.264 -0.690 RESID 44 (D): H 8.135 8.135 8.360 -0.225 RESID 45 (P): HA 4.942 4.942 4.574 0.368 RESID 45 (P): C 177.821 177.821 177.302 0.519 RESID 45 (P): CA 64.370 64.370 64.233 0.137 RESID 45 (P): CB 32.727 32.727 32.359 0.368 RESID 46 (T): N 107.971 107.971 109.398 -1.427 RESID 46 (T): HA 4.294 4.294 4.186 0.108 RESID 46 (T): C 172.614 172.614 174.762 -2.148 RESID 46 (T): CA 61.468 61.468 62.694 -1.226 RESID 46 (T): CB 69.093 69.093 69.051 0.042 RESID 46 (T): H 7.774 7.774 7.730 0.044 RESID 47 (N): N 119.032 119.032 122.594 -3.562 RESID 47 (N): HA 4.697 4.697 4.605 0.092 RESID 47 (N): C 176.334 176.334 176.168 0.166 RESID 47 (N): CA 51.636 51.636 52.213 -0.577 RESID 47 (N): CB 39.596 39.596 38.372 1.224 RESID 47 (N): H 6.934 6.934 8.268 -1.334 RESID 48 (M): N 126.118 126.118 124.221 1.897 RESID 48 (M): HA 3.894 3.894 4.104 -0.210 RESID 48 (M): C 176.775 176.775 177.127 -0.352 RESID 48 (M): CA 58.860 58.860 59.794 -0.934 RESID 48 (M): CB 33.061 33.061 32.178 0.883 RESID 48 (M): H 9.810 9.810 7.726 2.084 RESID 49 (T): N 115.234 115.234 117.477 -2.243 RESID 49 (T): HA 4.011 4.011 3.900 0.111 RESID 49 (T): C 176.164 176.164 176.626 -0.462 RESID 49 (T): CA 64.980 64.980 66.214 -1.234 RESID 49 (T): CB 68.242 68.242 68.400 -0.158 RESID 49 (T): H 8.090 8.090 7.530 0.560 RESID 50 (Y): N 120.071 120.071 119.323 0.748 RESID 50 (Y): HA 4.486 4.486 4.334 0.152 RESID 50 (Y): C 177.042 177.042 178.248 -1.206 RESID 50 (Y): CA 58.458 58.458 60.093 -1.635 RESID 50 (Y): CB 35.984 35.984 37.098 -1.114 RESID 50 (Y): H 6.527 6.527 7.691 -1.164 RESID 51 (I): N 117.326 117.326 119.275 -1.949 RESID 51 (I): HA 4.126 4.126 3.780 0.346 RESID 51 (I): C 179.150 179.150 177.866 1.284 RESID 51 (I): CA 64.224 64.224 64.888 -0.664 RESID 51 (I): CB 38.432 38.432 37.736 0.696 RESID 51 (I): H 7.199 7.199 7.292 -0.093 RESID 52 (T): N 113.374 113.374 114.348 -0.974 RESID 52 (T): HA 3.858 3.858 4.008 -0.150 RESID 52 (T): C 177.878 177.878 176.638 1.240 RESID 52 (T): CA 65.977 65.977 65.703 0.274 RESID 52 (T): CB 67.512 67.512 68.334 -0.822 RESID 52 (T): H 8.208 8.208 8.404 -0.196 RESID 53 (N): N 121.924 121.924 120.111 1.813 RESID 53 (N): HA 4.165 4.165 4.301 -0.136 RESID 53 (N): C 177.323 177.323 177.155 0.168 RESID 53 (N): CA 56.151 56.151 56.139 0.012 RESID 53 (N): CB 35.884 35.884 38.040 -2.156 RESID 53 (N): H 8.241 8.241 8.226 0.015 RESID 54 (Q): N 117.889 117.889 120.167 -2.278 RESID 54 (Q): HA 3.934 3.934 3.718 0.216 RESID 54 (Q): C 178.282 178.282 178.030 0.252 RESID 54 (Q): CA 59.963 59.963 59.102 0.862 RESID 54 (Q): CB 29.591 29.591 28.766 0.825 RESID 54 (Q): H 7.182 7.182 7.922 -0.740 RESID 55 (A): N 120.928 120.928 120.992 -0.064 RESID 55 (A): HA 4.114 4.114 4.160 -0.046 RESID 55 (A): C 179.380 179.380 179.215 0.165 RESID 55 (A): CA 55.950 55.950 54.898 1.052 RESID 55 (A): CB 19.430 19.430 18.284 1.146 RESID 55 (A): H 8.342 8.342 7.979 0.363 RESID 56 (A): N 120.262 120.262 120.038 0.224 RESID 56 (A): HA 3.994 3.994 4.110 -0.116 RESID 56 (A): C 179.699 179.699 179.609 0.090 RESID 56 (A): CA 55.448 55.448 54.651 0.797 RESID 56 (A): CB 17.911 17.911 18.302 -0.391 RESID 56 (A): H 8.054 8.054 7.502 0.552 RESID 57 (V): N 117.872 117.872 119.209 -1.337 RESID 57 (V): HA 3.372 3.372 3.805 -0.433 RESID 57 (V): C 177.644 177.644 177.875 -0.231 RESID 57 (V): CA 67.187 67.187 66.633 0.554 RESID 57 (V): CB 30.667 30.667 31.879 -1.212 RESID 57 (V): H 7.432 7.432 7.640 -0.208 RESID 58 (Y): N 116.392 116.392 118.900 -2.508 RESID 58 (Y): HA 3.954 3.954 4.041 -0.087 RESID 58 (Y): C 177.325 177.325 177.739 -0.414 RESID 58 (Y): CA 64.370 64.370 62.092 2.278 RESID 58 (Y): CB 37.190 37.190 37.841 -0.651 RESID 58 (Y): H 7.658 7.658 7.828 -0.170 RESID 59 (F): N 120.039 120.039 118.458 1.581 RESID 59 (F): HA 3.813 3.813 4.114 -0.301 RESID 59 (F): C 178.548 178.548 176.954 1.594 RESID 59 (F): CA 62.070 62.070 60.736 1.334 RESID 59 (F): CB 38.693 38.693 39.556 -0.863 RESID 59 (F): H 8.591 8.591 7.851 0.740 RESID 60 (E): N 121.020 121.020 118.144 2.876 RESID 60 (E): HA 4.034 4.034 3.965 0.069 RESID 60 (E): C 178.836 178.836 177.698 1.138 RESID 60 (E): CA 58.890 58.890 57.703 1.187 RESID 60 (E): CB 28.860 28.860 28.682 0.178 RESID 60 (E): H 8.085 8.085 7.741 0.344 RESID 61 (K): N 115.767 115.767 117.107 -1.340 RESID 61 (K): HA 4.074 4.074 4.003 0.071 RESID 61 (K): C 176.582 176.582 177.566 -0.984 RESID 61 (K): CA 57.154 57.154 57.061 0.093 RESID 61 (K): CB 32.774 32.774 32.906 -0.132 RESID 61 (K): H 7.675 7.675 8.027 -0.352 RESID 62 (G): N 107.292 107.292 106.368 0.924 RESID 62 (G): C 172.915 172.915 173.925 -1.010 RESID 62 (G): CA 44.512 44.512 44.394 0.118 RESID 62 (G): H 7.488 7.488 7.739 -0.251 RESID 63 (D): N 120.929 120.929 122.095 -1.166 RESID 63 (D): HA 4.696 4.696 4.799 -0.103 RESID 63 (D): C 175.962 175.962 175.988 -0.026 RESID 63 (D): CA 50.920 50.920 51.711 -0.791 RESID 63 (D): CB 39.482 39.482 39.673 -0.191 RESID 63 (D): H 7.865 7.865 8.033 -0.168 RESID 64 (Y): N 122.072 122.072 120.506 1.566 RESID 64 (Y): HA 3.974 3.974 4.162 -0.188 RESID 64 (Y): C 177.839 177.839 177.709 0.130 RESID 64 (Y): CA 60.908 60.908 60.782 0.126 RESID 64 (Y): CB 36.905 36.905 37.633 -0.728 RESID 64 (Y): H 7.103 7.103 7.188 -0.085 RESID 65 (N): N 118.456 118.456 117.193 1.263 RESID 65 (N): HA 4.315 4.315 4.275 0.040 RESID 65 (N): C 177.432 177.432 177.340 0.092 RESID 65 (N): CA 56.990 56.990 55.700 1.290 RESID 65 (N): CB 38.213 38.213 38.138 0.075 RESID 65 (N): H 8.742 8.742 8.535 0.207 RESID 66 (K): N 121.459 121.459 120.502 0.957 RESID 66 (K): HA 3.884 3.884 4.057 -0.173 RESID 66 (K): C 178.193 178.193 178.242 -0.049 RESID 66 (K): CA 57.756 57.756 57.955 -0.199 RESID 66 (K): CB 31.757 31.757 31.640 0.117 RESID 66 (K): H 7.619 7.619 7.865 -0.246 RESID 67 (C): N 116.063 116.063 117.776 -1.713 RESID 67 (C): HA 4.034 4.034 4.110 -0.076 RESID 67 (C): C 176.346 176.346 176.904 -0.558 RESID 67 (C): CA 62.672 62.672 63.309 -0.638 RESID 67 (C): CB 26.239 26.239 27.696 -1.457 RESID 67 (C): H 7.860 7.860 7.721 0.139 RESID 68 (R): N 118.942 118.942 119.236 -0.294 RESID 68 (R): HA 4.183 4.183 3.934 0.249 RESID 68 (R): C 177.441 177.441 177.904 -0.463 RESID 68 (R): CA 59.337 59.337 58.278 1.059 RESID 68 (R): CB 29.733 29.733 28.246 1.487 RESID 68 (R): H 8.257 8.257 7.827 0.430 RESID 69 (E): N 119.700 119.700 120.823 -1.123 RESID 69 (E): HA 3.994 3.994 4.019 -0.025 RESID 69 (E): C 180.035 180.035 178.550 1.485 RESID 69 (E): CA 59.261 59.261 58.887 0.374 RESID 69 (E): CB 29.764 29.764 29.062 0.702 RESID 69 (E): H 7.974 7.974 7.366 0.608 RESID 70 (L): N 119.268 119.268 119.424 -0.156 RESID 70 (L): HA 4.104 4.104 3.991 0.113 RESID 70 (L): C 179.038 179.038 178.913 0.125 RESID 70 (L): CA 57.555 57.555 57.907 -0.352 RESID 70 (L): CB 42.105 42.105 41.910 0.195 RESID 70 (L): H 8.078 8.078 8.303 -0.225 RESID 71 (C): N 118.150 118.150 118.017 0.133 RESID 71 (C): HA 3.904 3.904 3.868 0.036 RESID 71 (C): C 176.670 176.670 176.633 0.037 RESID 71 (C): CA 65.758 65.758 65.013 0.746 RESID 71 (C): CB 28.359 28.359 26.852 1.507 RESID 71 (C): H 8.525 8.525 7.933 0.592 RESID 72 (E): N 118.476 118.476 119.499 -1.023 RESID 72 (E): HA 3.934 3.934 3.839 0.095 RESID 72 (E): C 179.660 179.660 178.584 1.076 RESID 72 (E): CA 60.351 60.351 59.533 0.818 RESID 72 (E): CB 29.563 29.563 29.247 0.316 RESID 72 (E): H 8.300 8.300 7.700 0.600 RESID 73 (K): N 120.889 120.889 120.014 0.875 RESID 73 (K): HA 4.205 4.205 4.052 0.153 RESID 73 (K): C 178.193 178.193 178.750 -0.557 RESID 73 (K): CA 58.232 58.232 58.873 -0.641 RESID 73 (K): CB 31.369 31.369 32.049 -0.680 RESID 73 (K): H 7.705 7.705 7.466 0.239 RESID 74 (A): N 121.229 121.229 122.488 -1.259 RESID 74 (A): HA 3.914 3.914 3.988 -0.074 RESID 74 (A): C 179.242 179.242 179.539 -0.297 RESID 74 (A): CA 55.135 55.135 55.221 -0.086 RESID 74 (A): CB 18.527 18.527 18.344 0.183 RESID 74 (A): H 8.790 8.790 8.384 0.406 RESID 75 (I): N 118.494 118.494 119.285 -0.791 RESID 75 (I): HA 3.312 3.312 3.602 -0.290 RESID 75 (I): C 176.836 176.836 178.284 -1.448 RESID 75 (I): CA 66.184 66.184 65.253 0.931 RESID 75 (I): CB 38.392 38.392 37.491 0.901 RESID 75 (I): H 8.043 8.043 8.481 -0.438 RESID 76 (E): N 119.775 119.775 119.734 0.041 RESID 76 (E): HA 4.044 4.044 4.029 0.015 RESID 76 (E): C 179.716 179.716 179.531 0.185 RESID 76 (E): CA 59.986 59.986 59.286 0.700 RESID 76 (E): CB 29.664 29.664 29.229 0.435 RESID 76 (E): H 7.515 7.515 8.111 -0.596 RESID 77 (V): N 120.392 120.392 119.896 0.496 RESID 77 (V): HA 3.743 3.743 3.710 0.033 RESID 77 (V): C 179.291 179.291 178.395 0.896 RESID 77 (V): CA 66.413 66.413 66.118 0.295 RESID 77 (V): CB 32.432 32.432 31.660 0.772 RESID 77 (V): H 8.211 8.211 8.404 -0.193 RESID 78 (G): N 109.996 109.996 106.993 3.003 RESID 78 (G): C 176.722 176.722 175.608 1.114 RESID 78 (G): CA 48.073 48.073 46.968 1.105 RESID 78 (G): H 9.230 9.230 8.726 0.504 RESID 79 (R): N 121.556 121.556 121.966 -0.410 RESID 79 (R): HA 4.185 4.185 4.035 0.150 RESID 79 (R): C 180.549 180.549 177.168 3.381 RESID 79 (R): CA 59.337 59.337 59.060 0.277 RESID 79 (R): CB 29.764 29.764 30.380 -0.615 RESID 79 (R): H 8.932 8.932 8.616 0.316 RESID 80 (E): N 119.918 119.918 119.037 0.881 RESID 80 (E): HA 4.155 4.155 4.089 0.066 RESID 80 (E): C 177.361 177.361 178.338 -0.977 RESID 80 (E): CA 59.103 59.103 58.861 0.242 RESID 80 (E): CB 29.867 29.867 29.483 0.384 RESID 80 (E): H 7.995 7.995 7.764 0.231 RESID 81 (N): N 114.100 114.100 116.507 -2.407 RESID 81 (N): HA 4.827 4.827 4.617 0.210 RESID 81 (N): C 173.323 173.323 174.850 -1.527 RESID 81 (N): CA 53.843 53.843 53.291 0.552 RESID 81 (N): CB 39.797 39.797 39.195 0.602 RESID 81 (N): H 7.745 7.745 7.961 -0.216 RESID 82 (R): N 116.935 116.935 115.351 1.584 RESID 82 (R): HA 4.040 4.040 3.984 0.056 RESID 82 (R): C 175.855 175.855 175.170 0.685 RESID 82 (R): CA 57.010 57.010 56.610 0.400 RESID 82 (R): CB 26.741 26.741 26.736 0.005 RESID 82 (R): H 7.844 7.844 7.811 0.033 RESID 83 (E): N 118.693 118.693 119.823 -1.130 RESID 83 (E): HA 4.152 4.152 4.334 -0.182 RESID 83 (E): C 175.359 175.359 176.091 -0.732 RESID 83 (E): CA 56.058 56.058 55.284 0.774 RESID 83 (E): CB 30.757 30.757 30.882 -0.125 RESID 83 (E): H 8.500 8.500 8.174 0.326 RESID 84 (D): N 122.634 122.634 122.085 0.549 RESID 84 (D): HA 4.413 4.413 4.340 0.073 RESID 84 (D): C 178.282 178.282 177.105 1.177 RESID 84 (D): CA 55.170 55.170 55.243 -0.073 RESID 84 (D): CB 42.922 42.922 41.311 1.611 RESID 84 (D): H 8.688 8.688 8.709 -0.021 RESID 85 (Y): N 126.492 126.492 126.215 0.277 RESID 85 (Y): HA 4.319 4.319 4.333 -0.014 RESID 85 (Y): C 177.239 177.239 176.741 0.498 RESID 85 (Y): CA 60.059 60.059 59.270 0.789 RESID 85 (Y): CB 37.482 37.482 37.779 -0.297 RESID 85 (Y): H 8.028 8.028 8.177 -0.149 RESID 86 (R): N 121.266 121.266 120.298 0.968 RESID 86 (R): HA 3.659 3.659 4.226 -0.567 RESID 86 (R): C 180.383 180.383 178.969 1.414 RESID 86 (R): CA 59.255 59.255 59.603 -0.348 RESID 86 (R): CB 29.453 29.453 29.299 0.154 RESID 86 (R): H 8.143 8.143 7.950 0.193 RESID 87 (Q): N 117.112 117.112 119.738 -2.626 RESID 87 (Q): HA 4.200 4.200 4.132 0.068 RESID 87 (Q): C 179.575 179.575 178.301 1.274 RESID 87 (Q): CA 57.661 57.661 58.395 -0.734 RESID 87 (Q): CB 28.787 28.787 27.817 0.970 RESID 87 (Q): H 7.778 7.778 8.756 -0.978 RESID 88 (I): N 121.842 121.842 120.634 1.208 RESID 88 (I): HA 3.446 3.446 3.617 -0.171 RESID 88 (I): C 178.069 178.069 177.890 0.179 RESID 88 (I): CA 64.830 64.830 65.273 -0.443 RESID 88 (I): CB 36.994 36.994 37.833 -0.839 RESID 88 (I): H 7.240 7.240 7.715 -0.475 RESID 89 (A): N 120.560 120.560 122.445 -1.885 RESID 89 (A): HA 4.355 4.355 4.369 -0.014 RESID 89 (A): C 182.001 182.001 179.678 2.323 RESID 89 (A): CA 56.408 56.408 55.724 0.684 RESID 89 (A): CB 20.312 20.312 18.409 1.903 RESID 89 (A): H 8.583 8.583 8.623 -0.040 RESID 90 (K): N 120.302 120.302 117.616 2.686 RESID 90 (K): HA 4.165 4.165 4.142 0.023 RESID 90 (K): C 178.884 178.884 178.896 -0.012 RESID 90 (K): CA 59.523 59.523 58.021 1.502 RESID 90 (K): CB 32.805 32.805 31.809 0.996 RESID 90 (K): H 7.604 7.604 7.757 -0.153 RESID 91 (A): N 124.336 124.336 123.654 0.682 RESID 91 (A): HA 4.183 4.183 4.131 0.052 RESID 91 (A): C 179.770 179.770 179.547 0.223 RESID 91 (A): CA 55.520 55.520 54.835 0.685 RESID 91 (A): CB 17.816 17.816 18.084 -0.268 RESID 91 (A): H 7.595 7.595 7.889 -0.294 RESID 92 (Y): N 115.829 115.829 119.203 -3.374 RESID 92 (Y): HA 4.571 4.571 4.146 0.425 RESID 92 (Y): C 178.689 178.689 178.262 0.427 RESID 92 (Y): CA 61.813 61.813 61.691 0.122 RESID 92 (Y): CB 38.578 38.578 38.006 0.572 RESID 92 (Y): H 7.915 7.915 8.652 -0.737 RESID 93 (A): N 120.944 120.944 121.605 -0.661 RESID 93 (A): HA 4.185 4.185 4.400 -0.215 RESID 93 (A): C 178.416 178.416 179.777 -1.361 RESID 93 (A): CA 55.950 55.950 55.356 0.594 RESID 93 (A): CB 18.002 18.002 18.294 -0.292 RESID 93 (A): H 8.221 8.221 8.744 -0.523 RESID 94 (R): N 119.009 119.009 118.958 0.051 RESID 94 (R): HA 4.047 4.047 3.992 0.055 RESID 94 (R): C 179.238 179.238 178.708 0.530 RESID 94 (R): CA 59.223 59.223 59.310 -0.087 RESID 94 (R): CB 27.950 27.950 30.279 -2.329 RESID 94 (R): H 7.999 7.999 7.785 0.214 RESID 95 (I): N 120.696 120.696 120.023 0.673 RESID 95 (I): HA 3.370 3.370 3.593 -0.223 RESID 95 (I): C 180.301 180.301 177.902 2.399 RESID 95 (I): CA 66.708 66.708 65.190 1.518 RESID 95 (I): CB 37.811 37.811 37.538 0.272 RESID 95 (I): H 7.833 7.833 8.519 -0.686 RESID 96 (G): N 108.871 108.871 107.015 1.856 RESID 96 (G): C 174.651 174.651 176.049 -1.398 RESID 96 (G): CA 48.910 48.910 47.162 1.748 RESID 96 (G): H 8.647 8.647 8.831 -0.184 RESID 97 (N): N 120.231 120.231 121.321 -1.090 RESID 97 (N): HA 4.859 4.859 4.917 -0.057 RESID 97 (N): C 178.056 178.056 178.360 -0.304 RESID 97 (N): CA 55.334 55.334 56.642 -1.308 RESID 97 (N): CB 37.739 37.739 38.808 -1.069 RESID 97 (N): H 9.392 9.392 8.731 0.661 RESID 98 (S): N 119.411 119.411 117.340 2.071 RESID 98 (S): HA 3.983 3.983 4.394 -0.411 RESID 98 (S): C 174.046 174.046 176.282 -2.236 RESID 98 (S): CA 62.700 62.700 62.405 0.295 RESID 98 (S): CB 62.675 62.675 63.008 -0.333 RESID 98 (S): H 8.485 8.485 8.521 -0.036 RESID 99 (Y): N 121.027 121.027 121.834 -0.807 RESID 99 (Y): HA 4.385 4.385 4.444 -0.059 RESID 99 (Y): C 178.606 178.606 178.158 0.448 RESID 99 (Y): CA 62.037 62.037 60.736 1.301 RESID 99 (Y): CB 37.277 37.277 37.969 -0.692 RESID 99 (Y): H 7.370 7.370 7.928 -0.558 RESID 100 (F): N 123.698 123.698 120.076 3.622 RESID 100 (F): HA 3.635 3.635 3.891 -0.256 RESID 100 (F): C 179.898 179.898 177.007 2.891 RESID 100 (F): CA 62.062 62.062 61.413 0.649 RESID 100 (F): CB 40.139 40.139 39.281 0.858 RESID 100 (F): H 9.013 9.013 8.759 0.254 RESID 101 (K): N 118.902 118.902 115.768 3.134 RESID 101 (K): HA 4.105 4.105 4.002 0.103 RESID 101 (K): C 177.609 177.609 177.457 0.152 RESID 101 (K): CA 57.734 57.734 57.293 0.441 RESID 101 (K): CB 31.574 31.574 31.421 0.153 RESID 101 (K): H 8.164 8.164 7.980 0.184 RESID 102 (E): N 115.711 115.711 117.192 -1.481 RESID 102 (E): HA 4.272 4.272 4.211 0.061 RESID 102 (E): C 174.433 174.433 176.260 -1.827 RESID 102 (E): CA 56.337 56.337 56.097 0.240 RESID 102 (E): CB 31.222 31.222 30.444 0.778 RESID 102 (E): H 6.833 6.833 7.385 -0.552 RESID 103 (E): N 112.620 112.620 116.765 -4.145 RESID 103 (E): HA 2.649 2.649 3.082 -0.433 RESID 103 (E): C 174.956 174.956 174.677 0.279 RESID 103 (E): CA 57.082 57.082 57.202 -0.119 RESID 103 (E): CB 26.081 26.081 28.384 -2.304 RESID 103 (E): H 7.640 7.640 7.629 0.011 RESID 104 (K): N 121.427 121.427 120.151 1.276 RESID 104 (K): HA 4.468 4.468 4.457 0.011 RESID 104 (K): C 177.520 177.520 176.142 1.378 RESID 104 (K): CA 53.824 53.824 54.653 -0.829 RESID 104 (K): CB 30.922 30.922 31.300 -0.378 RESID 104 (K): H 7.772 7.772 8.189 -0.417 RESID 105 (Y): N 117.967 117.967 119.894 -1.927 RESID 105 (Y): HA 3.947 3.947 4.154 -0.207 RESID 105 (Y): C 177.255 177.255 177.776 -0.521 RESID 105 (Y): CA 62.596 62.596 61.659 0.937 RESID 105 (Y): CB 38.484 38.484 37.891 0.593 RESID 105 (Y): H 6.795 6.795 7.473 -0.678 RESID 106 (K): N 119.458 119.458 119.339 0.119 RESID 106 (K): HA 3.975 3.975 3.934 0.041 RESID 106 (K): C 179.224 179.224 178.817 0.407 RESID 106 (K): CA 60.318 60.318 59.506 0.812 RESID 106 (K): CB 31.858 31.858 31.697 0.161 RESID 106 (K): H 8.743 8.743 8.436 0.307 RESID 107 (D): N 119.634 119.634 119.261 0.373 RESID 107 (D): HA 4.195 4.195 4.365 -0.170 RESID 107 (D): C 177.520 177.520 177.798 -0.278 RESID 107 (D): CA 57.196 57.196 57.367 -0.171 RESID 107 (D): CB 39.787 39.787 40.183 -0.396 RESID 107 (D): H 7.483 7.483 7.533 -0.050 RESID 108 (A): N 120.467 120.467 124.044 -3.577 RESID 108 (A): HA 4.053 4.053 3.953 0.100 RESID 108 (A): C 177.963 177.963 179.123 -1.160 RESID 108 (A): CA 56.058 56.058 55.434 0.624 RESID 108 (A): CB 17.795 17.795 18.762 -0.967 RESID 108 (A): H 8.039 8.039 8.081 -0.042 RESID 109 (I): N 116.973 116.973 117.710 -0.737 RESID 109 (I): HA 3.882 3.882 3.904 -0.022 RESID 109 (I): C 177.475 177.475 177.609 -0.134 RESID 109 (I): CA 65.947 65.947 66.084 -0.137 RESID 109 (I): CB 39.394 39.394 37.928 1.466 RESID 109 (I): H 8.305 8.305 8.422 -0.117 RESID 110 (H): N 119.014 119.014 120.759 -1.745 RESID 110 (H): HA 4.232 4.232 4.005 0.227 RESID 110 (H): C 178.494 178.494 177.006 1.488 RESID 110 (H): CA 59.968 59.968 60.446 -0.478 RESID 110 (H): CB 29.898 29.898 29.625 0.273 RESID 110 (H): H 7.644 7.644 7.549 0.095 RESID 111 (F): N 116.069 116.069 117.379 -1.310 RESID 111 (F): HA 3.947 3.947 4.210 -0.263 RESID 111 (F): C 178.919 178.919 178.132 0.787 RESID 111 (F): CA 63.889 63.889 61.825 2.064 RESID 111 (F): CB 38.742 38.742 38.724 0.018 RESID 111 (F): H 7.731 7.731 8.145 -0.414 RESID 112 (Y): N 122.350 122.350 121.094 1.256 RESID 112 (Y): HA 4.592 4.592 4.369 0.223 RESID 112 (Y): C 178.759 178.759 178.447 0.312 RESID 112 (Y): CA 58.696 58.696 59.003 -0.307 RESID 112 (Y): CB 36.262 36.262 37.413 -1.151 RESID 112 (Y): H 9.586 9.586 8.612 0.974 RESID 113 (N): N 118.773 118.773 117.062 1.711 RESID 113 (N): HA 4.536 4.536 4.348 0.188 RESID 113 (N): C 179.016 179.016 177.838 1.178 RESID 113 (N): CA 56.710 56.710 56.024 0.686 RESID 113 (N): CB 37.532 37.532 38.380 -0.848 RESID 113 (N): H 8.939 8.939 8.712 0.227 RESID 114 (K): N 121.153 121.153 118.987 2.166 RESID 114 (K): HA 3.761 3.761 3.777 -0.016 RESID 114 (K): C 178.601 178.601 178.203 0.398 RESID 114 (K): CA 59.409 59.409 58.826 0.583 RESID 114 (K): CB 30.541 30.541 31.597 -1.056 RESID 114 (K): H 7.343 7.343 7.525 -0.182 RESID 115 (S): N 112.124 112.124 117.144 -5.020 RESID 115 (S): HA 4.208 4.208 4.405 -0.197 RESID 115 (S): C 176.635 176.635 176.113 0.522 RESID 115 (S): CA 62.616 62.616 61.478 1.138 RESID 115 (S): CB 63.713 63.713 62.687 1.026 RESID 115 (S): H 8.017 8.017 8.015 0.002 RESID 116 (L): N 117.778 117.778 121.790 -4.012 RESID 116 (L): HA 4.151 4.151 4.030 0.121 RESID 116 (L): C 178.034 178.034 178.844 -0.810 RESID 116 (L): CA 57.010 57.010 56.861 0.149 RESID 116 (L): CB 42.114 42.114 40.486 1.628 RESID 116 (L): H 8.741 8.741 8.440 0.301 RESID 117 (A): N 119.035 119.035 120.425 -1.390 RESID 117 (A): HA 4.049 4.049 4.018 0.031 RESID 117 (A): C 179.291 179.291 179.521 -0.230 RESID 117 (A): CA 54.031 54.031 54.584 -0.553 RESID 117 (A): CB 18.189 18.189 18.419 -0.230 RESID 117 (A): H 7.657 7.657 7.613 0.044 RESID 118 (E): N 116.735 116.735 117.371 -0.636 RESID 118 (E): HA 4.352 4.352 4.265 0.087 RESID 118 (E): C 176.847 176.847 177.092 -0.245 RESID 118 (E): CA 57.641 57.641 57.630 0.011 RESID 118 (E): CB 30.395 30.395 31.308 -0.913 RESID 118 (E): H 7.318 7.318 7.778 -0.460 RESID 119 (H): N 117.007 117.007 119.270 -2.263 RESID 119 (H): HA 4.792 4.792 4.855 -0.063 RESID 119 (H): C 172.886 172.886 173.633 -0.747 RESID 119 (H): CA 55.779 55.779 54.870 0.909 RESID 119 (H): CB 33.689 33.689 31.786 1.903 RESID 119 (H): H 8.399 8.399 8.694 -0.295 RESID 120 (R): N 130.659 130.659 127.970 2.689 RESID 120 (R): HA 4.152 4.152 4.225 -0.073 RESID 120 (R): C 175.063 175.063 174.719 0.344 RESID 120 (R): CA 57.827 57.827 57.322 0.505 RESID 120 (R): CB 29.737 29.737 30.399 -0.662 RESID 120 (R): H 8.806 8.806 8.888 -0.082 RESID 121 (T): N 113.999 113.999 118.464 -4.465 RESID 121 (T): HA 4.787 4.787 4.691 0.096 RESID 121 (T): C 173.217 173.217 172.818 0.399 RESID 121 (T): CA 57.638 57.638 58.934 -1.296 RESID 121 (T): CB 70.679 70.679 70.571 0.108 RESID 121 (T): H 6.599 6.599 7.730 -1.131 RESID 122 (P): HA 4.256 4.256 4.335 -0.079 RESID 122 (P): CA 64.809 64.809 64.945 -0.136 RESID 122 (P): CB 31.760 31.760 31.770 -0.010 RESID 123 (D): N 115.898 115.898 118.495 -2.597 RESID 123 (D): HA 4.292 4.292 4.345 -0.053 RESID 123 (D): C 178.477 178.477 178.430 0.047 RESID 123 (D): CA 56.844 56.844 57.683 -0.839 RESID 123 (D): CB 40.159 40.159 40.216 -0.057 RESID 123 (D): H 8.642 8.642 8.909 -0.267 RESID 124 (V): N 119.650 119.650 119.442 0.208 RESID 124 (V): HA 3.332 3.332 3.466 -0.134 RESID 124 (V): C 177.166 177.166 177.271 -0.105 RESID 124 (V): CA 66.133 66.133 65.375 0.758 RESID 124 (V): CB 31.129 31.129 31.616 -0.487 RESID 124 (V): H 7.045 7.045 7.225 -0.180 RESID 125 (L): N 121.626 121.626 121.306 0.320 RESID 125 (L): HA 3.927 3.927 3.848 0.079 RESID 125 (L): C 178.548 178.548 178.095 0.453 RESID 125 (L): CA 58.671 58.671 58.566 0.106 RESID 125 (L): CB 41.866 41.866 41.715 0.151 RESID 125 (L): H 7.547 7.547 8.344 -0.797 RESID 126 (K): N 117.377 117.377 119.387 -2.010 RESID 126 (K): HA 4.014 4.014 3.810 0.204 RESID 126 (K): C 179.345 179.345 178.674 0.671 RESID 126 (K): CA 59.462 59.462 59.857 -0.395 RESID 126 (K): CB 32.367 32.367 32.178 0.189 RESID 126 (K): H 7.795 7.795 8.215 -0.420 RESID 127 (K): N 119.985 119.985 119.000 0.985 RESID 127 (K): HA 3.903 3.903 3.817 0.086 RESID 127 (K): C 177.910 177.910 178.455 -0.545 RESID 127 (K): CA 58.127 58.127 58.756 -0.629 RESID 127 (K): CB 31.595 31.595 31.092 0.503 RESID 127 (K): H 7.342 7.342 7.832 -0.490 RESID 128 (C): N 119.772 119.772 119.436 0.336 RESID 128 (C): HA 4.071 4.071 4.238 -0.167 RESID 128 (C): C 176.718 176.718 176.799 -0.081 RESID 128 (C): CA 63.133 63.133 63.032 0.101 RESID 128 (C): CB 26.288 26.288 26.564 -0.275 RESID 128 (C): H 8.271 8.271 8.308 -0.037 RESID 129 (Q): N 117.454 117.454 118.808 -1.354 RESID 129 (Q): HA 4.163 4.163 3.942 0.221 RESID 129 (Q): C 179.492 179.492 178.302 1.190 RESID 129 (Q): CA 59.037 59.037 59.127 -0.090 RESID 129 (Q): CB 28.057 28.057 28.538 -0.481 RESID 129 (Q): H 8.277 8.277 7.945 0.332 RESID 130 (Q): N 120.672 120.672 120.508 0.164 RESID 130 (Q): HA 4.124 4.124 4.048 0.076 RESID 130 (Q): C 178.388 178.388 178.166 0.222 RESID 130 (Q): CA 59.130 59.130 58.668 0.462 RESID 130 (Q): CB 28.336 28.336 28.155 0.181 RESID 130 (Q): H 8.209 8.209 8.327 -0.118 RESID 131 (A): N 121.550 121.550 121.751 -0.201 RESID 131 (A): HA 4.022 4.022 3.755 0.267 RESID 131 (A): C 178.280 178.280 179.537 -1.257 RESID 131 (A): CA 55.499 55.499 55.715 -0.216 RESID 131 (A): CB 18.589 18.589 18.515 0.074 RESID 131 (A): H 8.488 8.488 8.865 -0.377 RESID 132 (E): N 116.853 116.853 118.613 -1.760 RESID 132 (E): HA 3.882 3.882 4.130 -0.248 RESID 132 (E): C 178.937 178.937 179.160 -0.223 RESID 132 (E): CA 59.803 59.803 59.328 0.475 RESID 132 (E): CB 30.321 30.321 29.845 0.476 RESID 132 (E): H 8.516 8.516 7.964 0.552 RESID 133 (K): N 120.138 120.138 118.913 1.225 RESID 133 (K): HA 3.994 3.994 4.116 -0.122 RESID 133 (K): C 178.618 178.618 179.110 -0.492 RESID 133 (K): CA 59.503 59.503 59.054 0.449 RESID 133 (K): CB 32.412 32.412 32.276 0.136 RESID 133 (K): H 7.867 7.867 8.132 -0.265 RESID 134 (I): N 119.746 119.746 121.820 -2.074 RESID 134 (I): HA 3.612 3.612 3.773 -0.161 RESID 134 (I): C 178.884 178.884 178.193 0.691 RESID 134 (I): CA 64.902 64.902 65.055 -0.153 RESID 134 (I): CB 38.204 38.204 37.688 0.516 RESID 134 (I): H 7.747 7.747 8.355 -0.608 RESID 135 (L): N 119.242 119.242 119.107 0.135 RESID 135 (L): HA 4.007 4.007 4.033 -0.026 RESID 135 (L): C 179.471 179.471 178.797 0.674 RESID 135 (L): CA 57.661 57.661 57.699 -0.038 RESID 135 (L): CB 42.304 42.304 41.659 0.645 RESID 135 (L): H 7.735 7.735 8.040 -0.305 RESID 136 (K): N 117.964 117.964 118.997 -1.033 RESID 136 (K): HA 4.161 4.161 4.123 0.038 RESID 136 (K): C 178.246 178.246 177.747 0.499 RESID 136 (K): CA 58.119 58.119 58.177 -0.058 RESID 136 (K): CB 32.440 32.440 32.026 0.414 RESID 136 (K): H 7.810 7.810 7.713 0.097 RESID 137 (E): N 117.818 117.818 118.106 -0.288 RESID 137 (E): HA 4.245 4.245 4.204 0.041 RESID 137 (E): C 177.095 177.095 178.099 -1.004 RESID 137 (E): CA 57.482 57.482 57.916 -0.435 RESID 137 (E): CB 29.640 29.640 29.917 -0.277 RESID 137 (E): H 7.793 7.793 7.704 0.089 RESID 138 (Q): N 118.229 118.229 117.930 0.299 RESID 138 (Q): HA 4.403 4.403 4.166 0.237 RESID 138 (Q): C 175.413 175.413 176.537 -1.124 RESID 138 (Q): CA 55.986 55.986 57.491 -1.505 RESID 138 (Q): CB 29.498 29.498 29.434 0.064 RESID 138 (Q): H 7.737 7.737 7.799 -0.062 N HA C CA CB H RESID 11 (K): -0.349 0.047 0.249 0.171 0.684 -0.911 RESID 12 (K): 0.347 -0.023 0.761 0.515 0.714 0.221 RESID 13 (Q): 0.301 0.103 0.770 -0.287 -0.403 0.164 RESID 14 (A): 0.520 -0.085 -0.515 0.580 0.718 -0.187 RESID 15 (L): -1.962 0.100 0.740 0.328 0.332 0.067 RESID 16 (K): 0.276 0.199 0.644 -0.121 -0.188 -0.005 RESID 17 (E): -0.369 0.012 0.157 0.535 -0.454 -0.398 RESID 18 (K): -0.222 -0.029 -0.559 0.359 -1.403 0.448 RESID 19 (E): 0.154 0.034 0.427 0.559 0.010 -0.062 RESID 20 (L): 0.406 0.021 2.253 0.250 -0.408 -0.666 RESID 21 (G): 1.955 ----- -1.260 1.165 ----- 0.241 RESID 22 (N): 1.504 0.150 0.780 -0.027 -0.898 1.143 RESID 23 (D): 1.771 0.075 0.082 0.395 0.134 -0.100 RESID 24 (A): -0.568 0.250 0.323 0.380 -0.895 -0.111 RESID 25 (Y): 1.419 -0.042 1.786 -0.363 0.611 0.529 RESID 26 (K): 4.576 -0.198 0.412 1.142 0.371 0.574 RESID 27 (K): -0.500 -0.079 -0.504 1.323 0.683 -0.141 RESID 28 (K): -1.180 0.079 -0.811 -0.656 -2.036 0.367 RESID 29 (D): -0.935 0.129 0.917 -2.469 -0.805 0.075 RESID 30 (F): 0.621 0.184 0.195 -2.212 -0.910 -0.437 RESID 31 (D): 1.175 0.146 1.000 0.021 0.277 -0.204 RESID 32 (T): 1.406 -0.248 -0.454 -0.707 -1.359 -0.527 RESID 33 (A): -3.037 -0.334 -1.317 1.100 -0.404 -0.578 RESID 34 (L): -3.947 -0.291 -0.901 0.812 0.966 -0.544 RESID 35 (K): -2.098 0.126 1.020 0.408 -0.018 -0.833 RESID 36 (H): -1.011 -0.002 0.020 0.304 -1.792 -0.233 RESID 37 (Y): -2.119 0.363 0.010 -2.795 -0.195 0.157 RESID 38 (D): 1.210 0.072 0.123 0.073 -0.079 0.291 RESID 39 (K): 0.384 0.107 -0.148 -0.574 -0.877 -0.353 RESID 40 (A): 1.065 -0.167 -1.309 0.690 -1.428 -0.214 RESID 41 (K): -2.921 -0.297 -0.005 -0.081 -0.522 0.275 RESID 42 (E): -1.351 -0.217 0.934 -0.137 0.113 0.022 RESID 43 (L): 0.037 -0.102 -0.370 0.039 0.537 0.006 RESID 44 (D): -2.894 0.093 -1.373 -0.371 -0.690 -0.225 RESID 45 (P): ----- 0.368 0.519 0.137 0.368 ----- RESID 46 (T): -1.427 0.108 -2.148 -1.226 0.042 0.044 RESID 47 (N): -3.562 0.092 0.166 -0.577 1.224 -1.334 RESID 48 (M): 1.897 -0.210 -0.352 -0.934 0.883 2.084 RESID 49 (T): -2.243 0.111 -0.462 -1.234 -0.158 0.560 RESID 50 (Y): 0.748 0.152 -1.206 -1.635 -1.114 -1.164 RESID 51 (I): -1.949 0.346 1.284 -0.664 0.696 -0.093 RESID 52 (T): -0.974 -0.150 1.240 0.274 -0.822 -0.196 RESID 53 (N): 1.813 -0.136 0.168 0.012 -2.156 0.015 RESID 54 (Q): -2.278 0.216 0.252 0.862 0.825 -0.740 RESID 55 (A): -0.064 -0.046 0.165 1.052 1.146 0.363 RESID 56 (A): 0.224 -0.116 0.090 0.797 -0.391 0.552 RESID 57 (V): -1.337 -0.433 -0.231 0.554 -1.212 -0.208 RESID 58 (Y): -2.508 -0.087 -0.414 2.278 -0.651 -0.170 RESID 59 (F): 1.581 -0.301 1.594 1.334 -0.863 0.740 RESID 60 (E): 2.876 0.069 1.138 1.187 0.178 0.344 RESID 61 (K): -1.340 0.071 -0.984 0.093 -0.132 -0.352 RESID 62 (G): 0.924 ----- -1.010 0.118 ----- -0.251 RESID 63 (D): -1.166 -0.103 -0.026 -0.791 -0.191 -0.168 RESID 64 (Y): 1.566 -0.188 0.130 0.126 -0.728 -0.085 RESID 65 (N): 1.263 0.040 0.092 1.290 0.075 0.207 RESID 66 (K): 0.957 -0.173 -0.049 -0.199 0.117 -0.246 RESID 67 (C): -1.713 -0.076 -0.558 -0.638 -1.457 0.139 RESID 68 (R): -0.294 0.249 -0.463 1.059 1.487 0.430 RESID 69 (E): -1.123 -0.025 1.485 0.374 0.702 0.608 RESID 70 (L): -0.156 0.113 0.125 -0.352 0.195 -0.225 RESID 71 (C): 0.133 0.036 0.037 0.746 1.507 0.592 RESID 72 (E): -1.023 0.095 1.076 0.818 0.316 0.600 RESID 73 (K): 0.875 0.153 -0.557 -0.641 -0.680 0.239 RESID 74 (A): -1.259 -0.074 -0.297 -0.086 0.183 0.406 RESID 75 (I): -0.791 -0.290 -1.448 0.931 0.901 -0.438 RESID 76 (E): 0.041 0.015 0.185 0.700 0.435 -0.596 RESID 77 (V): 0.496 0.033 0.896 0.295 0.772 -0.193 RESID 78 (G): 3.003 ----- 1.114 1.105 ----- 0.504 RESID 79 (R): -0.410 0.150 3.381 0.277 -0.615 0.316 RESID 80 (E): 0.881 0.066 -0.977 0.242 0.384 0.231 RESID 81 (N): -2.407 0.210 -1.527 0.552 0.602 -0.216 RESID 82 (R): 1.584 0.056 0.685 0.400 0.005 0.033 RESID 83 (E): -1.130 -0.182 -0.732 0.774 -0.125 0.326 RESID 84 (D): 0.549 0.073 1.177 -0.073 1.611 -0.021 RESID 85 (Y): 0.277 -0.014 0.498 0.789 -0.297 -0.149 RESID 86 (R): 0.968 -0.567 1.414 -0.348 0.154 0.193 RESID 87 (Q): -2.626 0.068 1.274 -0.734 0.970 -0.978 RESID 88 (I): 1.208 -0.171 0.179 -0.443 -0.839 -0.475 RESID 89 (A): -1.885 -0.014 2.323 0.684 1.903 -0.040 RESID 90 (K): 2.686 0.023 -0.012 1.502 0.996 -0.153 RESID 91 (A): 0.682 0.052 0.223 0.685 -0.268 -0.294 RESID 92 (Y): -3.374 0.425 0.427 0.122 0.572 -0.737 RESID 93 (A): -0.661 -0.215 -1.361 0.594 -0.292 -0.523 RESID 94 (R): 0.051 0.055 0.530 -0.087 -2.329 0.214 RESID 95 (I): 0.673 -0.223 2.399 1.518 0.272 -0.686 RESID 96 (G): 1.856 ----- -1.398 1.748 ----- -0.184 RESID 97 (N): -1.090 -0.057 -0.304 -1.308 -1.069 0.661 RESID 98 (S): 2.071 -0.411 -2.236 0.295 -0.333 -0.036 RESID 99 (Y): -0.807 -0.059 0.448 1.301 -0.692 -0.558 RESID 100 (F): 3.622 -0.256 2.891 0.649 0.858 0.254 RESID 101 (K): 3.134 0.103 0.152 0.441 0.153 0.184 RESID 102 (E): -1.481 0.061 -1.827 0.240 0.778 -0.552 RESID 103 (E): -4.145 -0.433 0.279 -0.119 -2.304 0.011 RESID 104 (K): 1.276 0.011 1.378 -0.829 -0.378 -0.417 RESID 105 (Y): -1.927 -0.207 -0.521 0.937 0.593 -0.678 RESID 106 (K): 0.119 0.041 0.407 0.812 0.161 0.307 RESID 107 (D): 0.373 -0.170 -0.278 -0.171 -0.396 -0.050 RESID 108 (A): -3.577 0.100 -1.160 0.624 -0.967 -0.042 RESID 109 (I): -0.737 -0.022 -0.134 -0.137 1.466 -0.117 RESID 110 (H): -1.745 0.227 1.488 -0.478 0.273 0.095 RESID 111 (F): -1.310 -0.263 0.787 2.064 0.018 -0.414 RESID 112 (Y): 1.256 0.223 0.312 -0.307 -1.151 0.974 RESID 113 (N): 1.711 0.188 1.178 0.686 -0.848 0.227 RESID 114 (K): 2.166 -0.016 0.398 0.583 -1.056 -0.182 RESID 115 (S): -5.020 -0.197 0.522 1.138 1.026 0.002 RESID 116 (L): -4.012 0.121 -0.810 0.149 1.628 0.301 RESID 117 (A): -1.390 0.031 -0.230 -0.553 -0.230 0.044 RESID 118 (E): -0.636 0.087 -0.245 0.011 -0.913 -0.460 RESID 119 (H): -2.263 -0.063 -0.747 0.909 1.903 -0.295 RESID 120 (R): 2.689 -0.073 0.344 0.505 -0.662 -0.082 RESID 121 (T): -4.465 0.096 0.399 -1.296 0.108 -1.131 RESID 122 (P): ----- -0.079 ----- -0.136 -0.010 ----- RESID 123 (D): -2.597 -0.053 0.047 -0.839 -0.057 -0.267 RESID 124 (V): 0.208 -0.134 -0.105 0.758 -0.487 -0.180 RESID 125 (L): 0.320 0.079 0.453 0.106 0.151 -0.797 RESID 126 (K): -2.010 0.204 0.671 -0.395 0.189 -0.420 RESID 127 (K): 0.985 0.086 -0.545 -0.629 0.503 -0.490 RESID 128 (C): 0.336 -0.167 -0.081 0.101 -0.275 -0.037 RESID 129 (Q): -1.354 0.221 1.190 -0.090 -0.481 0.332 RESID 130 (Q): 0.164 0.076 0.222 0.462 0.181 -0.118 RESID 131 (A): -0.201 0.267 -1.257 -0.216 0.074 -0.377 RESID 132 (E): -1.760 -0.248 -0.223 0.475 0.476 0.552 RESID 133 (K): 1.225 -0.122 -0.492 0.449 0.136 -0.265 RESID 134 (I): -2.074 -0.161 0.691 -0.153 0.516 -0.608 RESID 135 (L): 0.135 -0.026 0.674 -0.038 0.645 -0.305 RESID 136 (K): -1.033 0.038 0.499 -0.058 0.414 0.097 RESID 137 (E): -0.288 0.041 -1.004 -0.435 -0.277 0.089 RESID 138 (Q): 0.299 0.237 -1.124 -1.505 0.064 -0.062 DATA CS_STAT_INFO N RMS: 1.806 ppm Count: 127 Average Difference: 0.314 +/- 1.785 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 133 Average Difference: 0.001 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 128 Average Difference: -0.125 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 129 Average Difference: -0.156 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 125 Average Difference: 0.055 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 127 Average Difference: 0.065 +/- 0.472 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (N): N 117.703 117.703 119.183 -1.480 RESID 10 (N): HA 4.524 4.524 4.477 0.047 RESID 10 (N): C 177.151 177.151 177.253 -0.102 RESID 10 (N): CA 56.552 56.552 55.974 0.578 RESID 10 (N): CB 36.901 36.901 38.099 -1.198 RESID 10 (N): H 8.639 8.639 8.738 -0.099 RESID 11 (K): N 119.205 119.205 121.079 -1.874 RESID 11 (K): HA 4.059 4.059 4.053 0.006 RESID 11 (K): C 178.916 178.916 179.111 -0.195 RESID 11 (K): CA 60.061 60.061 59.806 0.255 RESID 11 (K): CB 32.691 32.691 32.094 0.597 RESID 11 (K): H 7.559 7.559 8.347 -0.788 RESID 12 (K): N 119.881 119.881 118.570 1.311 RESID 12 (K): HA 4.055 4.055 4.090 -0.035 RESID 12 (K): C 179.607 179.607 179.148 0.459 RESID 12 (K): CA 59.430 59.430 59.414 0.016 RESID 12 (K): CB 32.412 32.412 31.834 0.577 RESID 12 (K): H 7.907 7.907 7.847 0.060 RESID 13 (Q): N 119.409 119.409 119.238 0.171 RESID 13 (Q): HA 4.104 4.104 3.977 0.127 RESID 13 (Q): C 178.532 178.532 177.713 0.819 RESID 13 (Q): CA 58.458 58.458 58.757 -0.299 RESID 13 (Q): CB 28.259 28.259 28.711 -0.452 RESID 13 (Q): H 8.338 8.338 8.226 0.112 RESID 14 (A): N 123.211 123.211 123.088 0.123 RESID 14 (A): HA 3.772 3.772 3.832 -0.060 RESID 14 (A): C 178.458 178.458 178.711 -0.253 RESID 14 (A): CA 55.800 55.800 55.471 0.329 RESID 14 (A): CB 18.915 18.915 18.072 0.843 RESID 14 (A): H 8.327 8.327 8.570 -0.243 RESID 15 (L): N 117.307 117.307 119.639 -2.332 RESID 15 (L): HA 4.165 4.165 4.262 -0.097 RESID 15 (L): C 179.730 179.730 178.815 0.915 RESID 15 (L): CA 57.941 57.941 57.855 0.086 RESID 15 (L): CB 42.085 42.085 40.965 1.120 RESID 15 (L): H 7.655 7.655 7.510 0.145 RESID 16 (K): N 119.952 119.952 119.595 0.357 RESID 16 (K): HA 4.111 4.111 3.958 0.153 RESID 16 (K): C 179.415 179.415 178.704 0.711 RESID 16 (K): CA 58.944 58.944 58.959 -0.015 RESID 16 (K): CB 31.595 31.595 31.957 -0.362 RESID 16 (K): H 7.367 7.367 7.446 -0.079 RESID 17 (E): N 119.005 119.005 119.117 -0.112 RESID 17 (E): HA 3.975 3.975 3.923 0.052 RESID 17 (E): C 179.079 179.079 178.858 0.221 RESID 17 (E): CA 59.337 59.337 58.875 0.462 RESID 17 (E): CB 28.601 28.601 28.958 -0.357 RESID 17 (E): H 7.980 7.980 8.265 -0.285 RESID 18 (K): N 120.489 120.489 120.706 -0.217 RESID 18 (K): HA 3.783 3.783 4.026 -0.243 RESID 18 (K): C 178.069 178.069 178.684 -0.615 RESID 18 (K): CA 60.251 60.251 60.033 0.217 RESID 18 (K): CB 31.055 31.055 32.524 -1.469 RESID 18 (K): H 8.613 8.613 8.293 0.320 RESID 19 (E): N 119.479 119.479 119.179 0.300 RESID 19 (E): HA 4.087 4.087 4.126 -0.039 RESID 19 (E): C 179.398 179.398 179.004 0.394 RESID 19 (E): CA 59.448 59.448 58.699 0.749 RESID 19 (E): CB 29.267 29.267 29.175 0.092 RESID 19 (E): H 7.922 7.922 7.713 0.209 RESID 20 (L): N 120.554 120.554 120.314 0.240 RESID 20 (L): HA 3.904 3.904 3.911 -0.007 RESID 20 (L): C 181.275 181.275 179.004 2.271 RESID 20 (L): CA 57.742 57.742 57.418 0.324 RESID 20 (L): CB 40.112 40.112 40.538 -0.425 RESID 20 (L): H 7.863 7.863 8.342 -0.479 RESID 21 (G): N 109.231 109.231 107.144 2.087 RESID 21 (G): C 174.385 174.385 175.454 -1.069 RESID 21 (G): CA 48.076 48.076 46.776 1.300 RESID 21 (G): H 8.665 8.665 8.426 0.239 RESID 22 (N): N 122.002 122.002 120.916 1.086 RESID 22 (N): HA 4.626 4.626 4.495 0.131 RESID 22 (N): C 177.991 177.991 177.094 0.897 RESID 22 (N): CA 55.520 55.520 56.266 -0.746 RESID 22 (N): CB 37.460 37.460 38.734 -1.274 RESID 22 (N): H 9.024 9.024 8.184 0.840 RESID 23 (D): N 121.793 121.793 120.538 1.255 RESID 23 (D): HA 4.415 4.415 4.384 0.031 RESID 23 (D): C 178.140 178.140 177.880 0.260 RESID 23 (D): CA 57.755 57.755 57.450 0.305 RESID 23 (D): CB 40.997 40.997 40.997 0.000 RESID 23 (D): H 8.195 8.195 8.138 0.057 RESID 24 (A): N 121.170 121.170 122.364 -1.194 RESID 24 (A): HA 4.195 4.195 3.976 0.219 RESID 24 (A): C 179.327 179.327 179.099 0.228 RESID 24 (A): CA 55.091 55.091 54.691 0.400 RESID 24 (A): CB 17.389 17.389 18.343 -0.954 RESID 24 (A): H 7.467 7.467 7.542 -0.075 RESID 25 (Y): N 121.325 121.325 119.439 1.886 RESID 25 (Y): HA 3.831 3.831 3.992 -0.161 RESID 25 (Y): C 179.867 179.867 178.172 1.695 RESID 25 (Y): CA 61.572 61.572 61.796 -0.224 RESID 25 (Y): CB 39.214 39.214 38.570 0.644 RESID 25 (Y): H 9.096 9.096 8.525 0.571 RESID 26 (K): N 120.929 120.929 118.336 2.593 RESID 26 (K): HA 3.994 3.994 4.066 -0.072 RESID 26 (K): C 177.839 177.839 177.116 0.723 RESID 26 (K): CA 59.247 59.247 58.438 0.809 RESID 26 (K): CB 32.440 32.440 32.575 -0.135 RESID 26 (K): H 8.366 8.366 7.780 0.586 RESID 27 (K): N 117.106 117.106 117.258 -0.152 RESID 27 (K): HA 4.232 4.232 4.342 -0.110 RESID 27 (K): C 175.324 175.324 174.997 0.327 RESID 27 (K): CA 56.265 56.265 55.390 0.875 RESID 27 (K): CB 32.526 32.526 32.087 0.439 RESID 27 (K): H 7.177 7.177 7.376 -0.199 RESID 28 (K): N 113.543 113.543 114.644 -1.101 RESID 28 (K): HA 2.681 2.681 2.504 0.177 RESID 28 (K): C 174.474 174.474 175.758 -1.284 RESID 28 (K): CA 56.903 56.903 57.110 -0.207 RESID 28 (K): CB 28.111 28.111 30.129 -2.018 RESID 28 (K): H 7.723 7.723 7.259 0.464 RESID 29 (D): N 119.251 119.251 120.012 -0.761 RESID 29 (D): HA 4.797 4.797 4.619 0.178 RESID 29 (D): C 177.042 177.042 176.092 0.950 RESID 29 (D): CA 51.142 51.142 53.736 -2.595 RESID 29 (D): CB 38.331 38.331 38.635 -0.304 RESID 29 (D): H 7.992 7.992 7.993 -0.001 RESID 30 (F): N 120.112 120.112 120.160 -0.048 RESID 30 (F): HA 4.255 4.255 4.140 0.115 RESID 30 (F): C 177.308 177.308 177.336 -0.028 RESID 30 (F): CA 60.132 60.132 62.597 -2.465 RESID 30 (F): CB 37.682 37.682 38.701 -1.019 RESID 30 (F): H 7.265 7.265 7.608 -0.343 RESID 31 (D): N 119.332 119.332 117.843 1.489 RESID 31 (D): HA 4.466 4.466 4.363 0.103 RESID 31 (D): C 179.221 179.221 178.511 0.710 RESID 31 (D): CA 57.756 57.756 58.700 -0.944 RESID 31 (D): CB 39.998 39.998 40.226 -0.228 RESID 31 (D): H 8.665 8.665 8.894 -0.229 RESID 32 (T): N 118.678 118.678 116.547 2.131 RESID 32 (T): HA 3.793 3.793 3.923 -0.130 RESID 32 (T): C 175.714 175.714 175.868 -0.154 RESID 32 (T): CA 65.831 65.831 65.932 -0.101 RESID 32 (T): CB 67.220 67.220 68.734 -1.514 RESID 32 (T): H 7.344 7.344 7.822 -0.478 RESID 33 (A): N 123.065 123.065 125.743 -2.678 RESID 33 (A): HA 3.894 3.894 4.127 -0.233 RESID 33 (A): C 178.029 178.029 179.375 -1.346 RESID 33 (A): CA 56.260 56.260 55.203 1.057 RESID 33 (A): CB 18.047 18.047 18.411 -0.364 RESID 33 (A): H 8.030 8.030 8.636 -0.606 RESID 34 (L): N 114.841 114.841 119.004 -4.163 RESID 34 (L): HA 3.999 3.999 4.189 -0.190 RESID 34 (L): C 178.161 178.161 179.131 -0.970 RESID 34 (L): CA 58.525 58.525 57.916 0.609 RESID 34 (L): CB 42.114 42.114 41.934 0.180 RESID 34 (L): H 8.137 8.137 8.637 -0.500 RESID 35 (K): N 118.138 118.138 120.063 -1.925 RESID 35 (K): HA 4.054 4.054 3.949 0.105 RESID 35 (K): C 180.071 180.071 179.098 0.973 RESID 35 (K): CA 59.562 59.562 58.962 0.600 RESID 35 (K): CB 31.857 31.857 31.690 0.167 RESID 35 (K): H 7.282 7.282 8.024 -0.742 RESID 36 (H): N 118.114 118.114 119.289 -1.175 RESID 36 (H): HA 4.476 4.476 4.455 0.021 RESID 36 (H): C 177.998 177.998 177.976 0.022 RESID 36 (H): CA 59.763 59.763 59.411 0.352 RESID 36 (H): CB 28.203 28.203 29.903 -1.700 RESID 36 (H): H 7.441 7.441 7.870 -0.429 RESID 37 (Y): N 118.564 118.564 120.544 -1.980 RESID 37 (Y): HA 4.526 4.526 4.159 0.367 RESID 37 (Y): C 178.102 178.102 178.064 0.038 RESID 37 (Y): CA 58.850 58.850 61.088 -2.238 RESID 37 (Y): CB 37.550 37.550 37.576 -0.026 RESID 37 (Y): H 8.687 8.687 8.797 -0.110 RESID 38 (D): N 119.837 119.837 119.516 0.321 RESID 38 (D): HA 4.466 4.466 4.882 -0.416 RESID 38 (D): C 178.674 178.674 178.701 -0.027 RESID 38 (D): CA 57.648 57.648 56.767 0.881 RESID 38 (D): CB 40.916 40.916 41.090 -0.174 RESID 38 (D): H 8.889 8.889 8.609 0.280 RESID 39 (K): N 120.361 120.361 120.007 0.354 RESID 39 (K): HA 4.135 4.135 4.014 0.121 RESID 39 (K): C 178.441 178.441 178.616 -0.175 RESID 39 (K): CA 58.144 58.144 58.786 -0.642 RESID 39 (K): CB 31.169 31.169 32.079 -0.910 RESID 39 (K): H 7.491 7.491 7.720 -0.229 RESID 40 (A): N 121.644 121.644 121.186 0.458 RESID 40 (A): HA 3.651 3.651 3.775 -0.124 RESID 40 (A): C 177.643 177.643 178.962 -1.319 RESID 40 (A): CA 55.836 55.836 55.161 0.675 RESID 40 (A): CB 16.420 16.420 17.840 -1.419 RESID 40 (A): H 8.268 8.268 8.395 -0.127 RESID 41 (K): N 116.080 116.080 118.007 -1.927 RESID 41 (K): HA 4.185 4.185 4.389 -0.204 RESID 41 (K): C 177.820 177.820 177.855 -0.035 RESID 41 (K): CA 58.598 58.598 58.825 -0.227 RESID 41 (K): CB 32.158 32.158 32.631 -0.473 RESID 41 (K): H 7.843 7.843 8.110 -0.267 RESID 42 (E): N 117.455 117.455 118.560 -1.105 RESID 42 (E): HA 3.964 3.964 4.201 -0.237 RESID 42 (E): C 179.200 179.200 178.665 0.535 RESID 42 (E): CA 58.659 58.659 58.375 0.284 RESID 42 (E): CB 30.102 30.102 29.331 0.771 RESID 42 (E): H 7.648 7.648 7.552 0.096 RESID 43 (L): N 118.635 118.635 118.683 -0.048 RESID 43 (L): HA 4.155 4.155 4.202 -0.047 RESID 43 (L): C 177.325 177.325 176.786 0.539 RESID 43 (L): CA 56.839 56.839 56.934 -0.095 RESID 43 (L): CB 43.710 43.710 42.798 0.912 RESID 43 (L): H 7.896 7.896 7.771 0.125 RESID 44 (D): N 115.803 115.803 116.566 -0.763 RESID 44 (D): HA 5.126 5.126 5.049 0.077 RESID 44 (D): C 173.760 173.760 174.537 -0.777 RESID 44 (D): CA 51.218 51.218 52.346 -1.128 RESID 44 (D): CB 41.574 41.574 42.776 -1.202 RESID 44 (D): H 8.135 8.135 8.334 -0.199 RESID 45 (P): HA 4.942 4.942 4.619 0.323 RESID 45 (P): C 177.821 177.821 177.355 0.466 RESID 45 (P): CA 64.370 64.370 64.365 0.005 RESID 45 (P): CB 32.727 32.727 32.597 0.130 RESID 46 (T): N 107.971 107.971 109.664 -1.693 RESID 46 (T): HA 4.294 4.294 4.184 0.110 RESID 46 (T): C 172.614 172.614 174.585 -1.971 RESID 46 (T): CA 61.468 61.468 62.953 -1.485 RESID 46 (T): CB 69.093 69.093 68.756 0.337 RESID 46 (T): H 7.774 7.774 7.728 0.046 RESID 47 (N): N 119.032 119.032 122.573 -3.541 RESID 47 (N): HA 4.697 4.697 4.695 0.002 RESID 47 (N): C 176.334 176.334 175.969 0.365 RESID 47 (N): CA 51.636 51.636 51.835 -0.199 RESID 47 (N): CB 39.596 39.596 38.202 1.394 RESID 47 (N): H 6.934 6.934 7.901 -0.967 RESID 48 (M): N 126.118 126.118 124.312 1.806 RESID 48 (M): HA 3.894 3.894 4.118 -0.224 RESID 48 (M): C 176.775 176.775 176.880 -0.105 RESID 48 (M): CA 58.860 58.860 59.513 -0.652 RESID 48 (M): CB 33.061 33.061 32.181 0.880 RESID 48 (M): H 9.810 9.810 7.707 2.103 RESID 49 (T): N 115.234 115.234 117.550 -2.316 RESID 49 (T): HA 4.011 4.011 3.888 0.123 RESID 49 (T): C 176.164 176.164 177.077 -0.913 RESID 49 (T): CA 64.980 64.980 66.525 -1.545 RESID 49 (T): CB 68.242 68.242 68.285 -0.044 RESID 49 (T): H 8.090 8.090 7.701 0.389 RESID 50 (Y): N 120.071 120.071 120.558 -0.487 RESID 50 (Y): HA 4.486 4.486 4.347 0.139 RESID 50 (Y): C 177.042 177.042 178.382 -1.340 RESID 50 (Y): CA 58.458 58.458 59.508 -1.050 RESID 50 (Y): CB 35.984 35.984 37.037 -1.053 RESID 50 (Y): H 6.527 6.527 7.548 -1.021 RESID 51 (I): N 117.326 117.326 119.137 -1.811 RESID 51 (I): HA 4.126 4.126 3.667 0.459 RESID 51 (I): C 179.150 179.150 177.905 1.245 RESID 51 (I): CA 64.224 64.224 65.108 -0.884 RESID 51 (I): CB 38.432 38.432 37.771 0.661 RESID 51 (I): H 7.199 7.199 7.526 -0.327 RESID 52 (T): N 113.374 113.374 113.330 0.044 RESID 52 (T): HA 3.858 3.858 3.936 -0.078 RESID 52 (T): C 177.878 177.878 176.758 1.120 RESID 52 (T): CA 65.977 65.977 65.877 0.100 RESID 52 (T): CB 67.512 67.512 68.400 -0.888 RESID 52 (T): H 8.208 8.208 8.375 -0.167 RESID 53 (N): N 121.924 121.924 120.518 1.406 RESID 53 (N): HA 4.165 4.165 4.165 0.000 RESID 53 (N): C 177.323 177.323 177.274 0.049 RESID 53 (N): CA 56.151 56.151 55.636 0.515 RESID 53 (N): CB 35.884 35.884 37.718 -1.834 RESID 53 (N): H 8.241 8.241 7.824 0.417 RESID 54 (Q): N 117.889 117.889 119.884 -1.995 RESID 54 (Q): HA 3.934 3.934 3.897 0.037 RESID 54 (Q): C 178.282 178.282 178.112 0.170 RESID 54 (Q): CA 59.963 59.963 59.066 0.897 RESID 54 (Q): CB 29.591 29.591 28.645 0.946 RESID 54 (Q): H 7.182 7.182 7.717 -0.535 RESID 55 (A): N 120.928 120.928 121.755 -0.827 RESID 55 (A): HA 4.114 4.114 4.236 -0.122 RESID 55 (A): C 179.380 179.380 179.901 -0.521 RESID 55 (A): CA 55.950 55.950 54.863 1.087 RESID 55 (A): CB 19.430 19.430 18.186 1.244 RESID 55 (A): H 8.342 8.342 8.041 0.301 RESID 56 (A): N 120.262 120.262 120.223 0.039 RESID 56 (A): HA 3.994 3.994 4.140 -0.146 RESID 56 (A): C 179.699 179.699 178.988 0.711 RESID 56 (A): CA 55.448 55.448 54.681 0.767 RESID 56 (A): CB 17.911 17.911 18.379 -0.468 RESID 56 (A): H 8.054 8.054 7.746 0.308 RESID 57 (V): N 117.872 117.872 119.036 -1.164 RESID 57 (V): HA 3.372 3.372 3.977 -0.605 RESID 57 (V): C 177.644 177.644 177.995 -0.351 RESID 57 (V): CA 67.187 67.187 65.722 1.465 RESID 57 (V): CB 30.667 30.667 31.125 -0.458 RESID 57 (V): H 7.432 7.432 7.571 -0.139 RESID 58 (Y): N 116.392 116.392 119.702 -3.310 RESID 58 (Y): HA 3.954 3.954 4.110 -0.156 RESID 58 (Y): C 177.325 177.325 178.216 -0.891 RESID 58 (Y): CA 64.370 64.370 61.971 2.399 RESID 58 (Y): CB 37.190 37.190 37.614 -0.424 RESID 58 (Y): H 7.658 7.658 8.011 -0.353 RESID 59 (F): N 120.039 120.039 119.061 0.978 RESID 59 (F): HA 3.813 3.813 3.966 -0.153 RESID 59 (F): C 178.548 178.548 176.975 1.573 RESID 59 (F): CA 62.070 62.070 62.034 0.036 RESID 59 (F): CB 38.693 38.693 39.287 -0.594 RESID 59 (F): H 8.591 8.591 7.918 0.673 RESID 60 (E): N 121.020 121.020 117.006 4.014 RESID 60 (E): HA 4.034 4.034 3.916 0.118 RESID 60 (E): C 178.836 178.836 177.509 1.327 RESID 60 (E): CA 58.890 58.890 57.912 0.978 RESID 60 (E): CB 28.860 28.860 28.380 0.480 RESID 60 (E): H 8.085 8.085 7.738 0.347 RESID 61 (K): N 115.767 115.767 116.244 -0.477 RESID 61 (K): HA 4.074 4.074 3.941 0.133 RESID 61 (K): C 176.582 176.582 177.632 -1.050 RESID 61 (K): CA 57.154 57.154 57.734 -0.580 RESID 61 (K): CB 32.774 32.774 33.007 -0.233 RESID 61 (K): H 7.675 7.675 8.042 -0.367 RESID 62 (G): N 107.292 107.292 105.406 1.886 RESID 62 (G): C 172.915 172.915 173.889 -0.974 RESID 62 (G): CA 44.512 44.512 44.316 0.196 RESID 62 (G): H 7.488 7.488 7.645 -0.157 RESID 63 (D): N 120.929 120.929 123.348 -2.419 RESID 63 (D): HA 4.696 4.696 4.748 -0.052 RESID 63 (D): C 175.962 175.962 175.999 -0.037 RESID 63 (D): CA 50.920 50.920 53.126 -2.206 RESID 63 (D): CB 39.482 39.482 39.619 -0.137 RESID 63 (D): H 7.865 7.865 8.003 -0.138 RESID 64 (Y): N 122.072 122.072 121.081 0.991 RESID 64 (Y): HA 3.974 3.974 4.024 -0.050 RESID 64 (Y): C 177.839 177.839 177.462 0.377 RESID 64 (Y): CA 60.908 60.908 61.886 -0.978 RESID 64 (Y): CB 36.905 36.905 38.075 -1.170 RESID 64 (Y): H 7.103 7.103 7.289 -0.186 RESID 65 (N): N 118.456 118.456 116.108 2.348 RESID 65 (N): HA 4.315 4.315 4.203 0.112 RESID 65 (N): C 177.432 177.432 177.111 0.321 RESID 65 (N): CA 56.990 56.990 55.747 1.243 RESID 65 (N): CB 38.213 38.213 38.176 0.037 RESID 65 (N): H 8.742 8.742 8.706 0.036 RESID 66 (K): N 121.459 121.459 120.979 0.480 RESID 66 (K): HA 3.884 3.884 3.885 -0.001 RESID 66 (K): C 178.193 178.193 177.869 0.324 RESID 66 (K): CA 57.756 57.756 58.023 -0.267 RESID 66 (K): CB 31.757 31.757 31.391 0.366 RESID 66 (K): H 7.619 7.619 7.628 -0.009 RESID 67 (C): N 116.063 116.063 118.282 -2.219 RESID 67 (C): HA 4.034 4.034 4.088 -0.054 RESID 67 (C): C 176.346 176.346 176.608 -0.262 RESID 67 (C): CA 62.672 62.672 63.153 -0.481 RESID 67 (C): CB 26.239 26.239 27.493 -1.254 RESID 67 (C): H 7.860 7.860 7.599 0.261 RESID 68 (R): N 118.942 118.942 120.892 -1.950 RESID 68 (R): HA 4.183 4.183 3.845 0.338 RESID 68 (R): C 177.441 177.441 177.927 -0.486 RESID 68 (R): CA 59.337 59.337 59.144 0.193 RESID 68 (R): CB 29.733 29.733 29.238 0.495 RESID 68 (R): H 8.257 8.257 7.625 0.632 RESID 69 (E): N 119.700 119.700 120.101 -0.401 RESID 69 (E): HA 3.994 3.994 3.964 0.030 RESID 69 (E): C 180.035 180.035 179.156 0.879 RESID 69 (E): CA 59.261 59.261 59.281 -0.020 RESID 69 (E): CB 29.764 29.764 28.990 0.774 RESID 69 (E): H 7.974 7.974 7.887 0.087 RESID 70 (L): N 119.268 119.268 118.732 0.536 RESID 70 (L): HA 4.104 4.104 4.070 0.034 RESID 70 (L): C 179.038 179.038 178.867 0.171 RESID 70 (L): CA 57.555 57.555 57.564 -0.009 RESID 70 (L): CB 42.105 42.105 41.970 0.135 RESID 70 (L): H 8.078 8.078 8.321 -0.243 RESID 71 (C): N 118.150 118.150 119.693 -1.543 RESID 71 (C): HA 3.904 3.904 3.878 0.026 RESID 71 (C): C 176.670 176.670 176.689 -0.019 RESID 71 (C): CA 65.758 65.758 65.276 0.482 RESID 71 (C): CB 28.359 28.359 27.111 1.248 RESID 71 (C): H 8.525 8.525 8.232 0.293 RESID 72 (E): N 118.476 118.476 119.781 -1.305 RESID 72 (E): HA 3.934 3.934 3.821 0.113 RESID 72 (E): C 179.660 179.660 178.460 1.200 RESID 72 (E): CA 60.351 60.351 59.526 0.825 RESID 72 (E): CB 29.563 29.563 29.394 0.169 RESID 72 (E): H 8.300 8.300 8.202 0.098 RESID 73 (K): N 120.889 120.889 120.448 0.441 RESID 73 (K): HA 4.205 4.205 4.015 0.190 RESID 73 (K): C 178.193 178.193 178.633 -0.440 RESID 73 (K): CA 58.232 58.232 59.128 -0.896 RESID 73 (K): CB 31.369 31.369 32.035 -0.666 RESID 73 (K): H 7.705 7.705 7.481 0.224 RESID 74 (A): N 121.229 121.229 122.311 -1.082 RESID 74 (A): HA 3.914 3.914 4.006 -0.092 RESID 74 (A): C 179.242 179.242 179.576 -0.334 RESID 74 (A): CA 55.135 55.135 55.144 -0.009 RESID 74 (A): CB 18.527 18.527 18.416 0.111 RESID 74 (A): H 8.790 8.790 8.330 0.460 RESID 75 (I): N 118.494 118.494 119.600 -1.106 RESID 75 (I): HA 3.312 3.312 3.618 -0.306 RESID 75 (I): C 176.836 176.836 178.210 -1.374 RESID 75 (I): CA 66.184 66.184 65.117 1.067 RESID 75 (I): CB 38.392 38.392 37.582 0.810 RESID 75 (I): H 8.043 8.043 8.568 -0.525 RESID 76 (E): N 119.775 119.775 120.565 -0.790 RESID 76 (E): HA 4.044 4.044 3.991 0.053 RESID 76 (E): C 179.716 179.716 179.061 0.655 RESID 76 (E): CA 59.986 59.986 59.529 0.457 RESID 76 (E): CB 29.664 29.664 29.282 0.382 RESID 76 (E): H 7.515 7.515 8.211 -0.696 RESID 77 (V): N 120.392 120.392 119.578 0.814 RESID 77 (V): HA 3.743 3.743 3.709 0.034 RESID 77 (V): C 179.291 179.291 178.249 1.042 RESID 77 (V): CA 66.413 66.413 67.098 -0.685 RESID 77 (V): CB 32.432 32.432 31.726 0.706 RESID 77 (V): H 8.211 8.211 8.199 0.012 RESID 78 (G): N 109.996 109.996 107.000 2.996 RESID 78 (G): C 176.722 176.722 175.838 0.884 RESID 78 (G): CA 48.073 48.073 47.046 1.027 RESID 78 (G): H 9.230 9.230 8.676 0.554 RESID 79 (R): N 121.556 121.556 122.496 -0.940 RESID 79 (R): HA 4.185 4.185 4.036 0.149 RESID 79 (R): C 180.549 180.549 177.879 2.670 RESID 79 (R): CA 59.337 59.337 59.557 -0.220 RESID 79 (R): CB 29.764 29.764 30.288 -0.524 RESID 79 (R): H 8.932 8.932 8.714 0.218 RESID 80 (E): N 119.918 119.918 119.570 0.348 RESID 80 (E): HA 4.155 4.155 4.120 0.035 RESID 80 (E): C 177.361 177.361 178.133 -0.772 RESID 80 (E): CA 59.103 59.103 59.332 -0.229 RESID 80 (E): CB 29.867 29.867 29.574 0.293 RESID 80 (E): H 7.995 7.995 7.827 0.168 RESID 81 (N): N 114.100 114.100 116.723 -2.623 RESID 81 (N): HA 4.827 4.827 4.653 0.174 RESID 81 (N): C 173.323 173.323 175.061 -1.738 RESID 81 (N): CA 53.843 53.843 53.160 0.683 RESID 81 (N): CB 39.797 39.797 39.043 0.754 RESID 81 (N): H 7.745 7.745 8.088 -0.343 RESID 82 (R): N 116.935 116.935 115.608 1.327 RESID 82 (R): HA 4.040 4.040 3.994 0.046 RESID 82 (R): C 175.855 175.855 175.017 0.838 RESID 82 (R): CA 57.010 57.010 56.772 0.238 RESID 82 (R): CB 26.741 26.741 26.848 -0.107 RESID 82 (R): H 7.844 7.844 7.770 0.074 RESID 83 (E): N 118.693 118.693 119.463 -0.770 RESID 83 (E): HA 4.152 4.152 4.396 -0.244 RESID 83 (E): C 175.359 175.359 175.778 -0.419 RESID 83 (E): CA 56.058 56.058 54.848 1.210 RESID 83 (E): CB 30.757 30.757 31.225 -0.468 RESID 83 (E): H 8.500 8.500 8.127 0.373 RESID 84 (D): N 122.634 122.634 121.614 1.020 RESID 84 (D): HA 4.413 4.413 4.349 0.064 RESID 84 (D): C 178.282 178.282 177.544 0.738 RESID 84 (D): CA 55.170 55.170 55.089 0.081 RESID 84 (D): CB 42.922 42.922 41.054 1.868 RESID 84 (D): H 8.688 8.688 8.481 0.207 RESID 85 (Y): N 126.492 126.492 125.961 0.531 RESID 85 (Y): HA 4.319 4.319 4.232 0.087 RESID 85 (Y): C 177.239 177.239 176.877 0.362 RESID 85 (Y): CA 60.059 60.059 59.580 0.479 RESID 85 (Y): CB 37.482 37.482 37.852 -0.370 RESID 85 (Y): H 8.028 8.028 8.057 -0.029 RESID 86 (R): N 121.266 121.266 120.152 1.114 RESID 86 (R): HA 3.659 3.659 4.198 -0.539 RESID 86 (R): C 180.383 180.383 178.957 1.426 RESID 86 (R): CA 59.255 59.255 59.624 -0.369 RESID 86 (R): CB 29.453 29.453 29.314 0.139 RESID 86 (R): H 8.143 8.143 7.906 0.237 RESID 87 (Q): N 117.112 117.112 119.745 -2.633 RESID 87 (Q): HA 4.200 4.200 4.104 0.096 RESID 87 (Q): C 179.575 179.575 178.387 1.188 RESID 87 (Q): CA 57.661 57.661 58.527 -0.866 RESID 87 (Q): CB 28.787 28.787 27.844 0.943 RESID 87 (Q): H 7.778 7.778 8.739 -0.961 RESID 88 (I): N 121.842 121.842 120.432 1.410 RESID 88 (I): HA 3.446 3.446 3.588 -0.142 RESID 88 (I): C 178.069 178.069 177.925 0.144 RESID 88 (I): CA 64.830 64.830 65.377 -0.547 RESID 88 (I): CB 36.994 36.994 37.837 -0.843 RESID 88 (I): H 7.240 7.240 7.904 -0.664 RESID 89 (A): N 120.560 120.560 122.411 -1.851 RESID 89 (A): HA 4.355 4.355 4.389 -0.034 RESID 89 (A): C 182.001 182.001 180.163 1.838 RESID 89 (A): CA 56.408 56.408 55.620 0.788 RESID 89 (A): CB 20.312 20.312 18.412 1.900 RESID 89 (A): H 8.583 8.583 8.591 -0.008 RESID 90 (K): N 120.302 120.302 118.764 1.538 RESID 90 (K): HA 4.165 4.165 4.097 0.068 RESID 90 (K): C 178.884 178.884 178.738 0.146 RESID 90 (K): CA 59.523 59.523 58.282 1.241 RESID 90 (K): CB 32.805 32.805 31.662 1.143 RESID 90 (K): H 7.604 7.604 8.084 -0.480 RESID 91 (A): N 124.336 124.336 123.216 1.120 RESID 91 (A): HA 4.183 4.183 4.104 0.079 RESID 91 (A): C 179.770 179.770 179.640 0.130 RESID 91 (A): CA 55.520 55.520 54.843 0.677 RESID 91 (A): CB 17.816 17.816 18.088 -0.272 RESID 91 (A): H 7.595 7.595 8.120 -0.525 RESID 92 (Y): N 115.829 115.829 119.254 -3.425 RESID 92 (Y): HA 4.571 4.571 4.166 0.405 RESID 92 (Y): C 178.689 178.689 178.086 0.603 RESID 92 (Y): CA 61.813 61.813 61.642 0.170 RESID 92 (Y): CB 38.578 38.578 37.831 0.747 RESID 92 (Y): H 7.915 7.915 8.533 -0.618 RESID 93 (A): N 120.944 120.944 121.471 -0.527 RESID 93 (A): HA 4.185 4.185 4.276 -0.091 RESID 93 (A): C 178.416 178.416 179.716 -1.300 RESID 93 (A): CA 55.950 55.950 55.256 0.694 RESID 93 (A): CB 18.002 18.002 18.326 -0.324 RESID 93 (A): H 8.221 8.221 8.693 -0.472 RESID 94 (R): N 119.009 119.009 118.363 0.646 RESID 94 (R): HA 4.047 4.047 3.990 0.057 RESID 94 (R): C 179.238 179.238 178.796 0.442 RESID 94 (R): CA 59.223 59.223 59.367 -0.144 RESID 94 (R): CB 27.950 27.950 30.211 -2.261 RESID 94 (R): H 7.999 7.999 7.703 0.296 RESID 95 (I): N 120.696 120.696 121.083 -0.387 RESID 95 (I): HA 3.370 3.370 3.668 -0.298 RESID 95 (I): C 180.301 180.301 178.840 1.461 RESID 95 (I): CA 66.708 66.708 65.049 1.659 RESID 95 (I): CB 37.811 37.811 37.536 0.275 RESID 95 (I): H 7.833 7.833 8.583 -0.750 RESID 96 (G): N 108.871 108.871 106.835 2.036 RESID 96 (G): C 174.651 174.651 175.507 -0.856 RESID 96 (G): CA 48.910 48.910 47.114 1.796 RESID 96 (G): H 8.647 8.647 8.833 -0.186 RESID 97 (N): N 120.231 120.231 120.640 -0.409 RESID 97 (N): HA 4.859 4.859 4.881 -0.022 RESID 97 (N): C 178.056 178.056 178.056 0.000 RESID 97 (N): CA 55.334 55.334 55.773 -0.439 RESID 97 (N): CB 37.739 37.739 39.044 -1.305 RESID 97 (N): H 9.392 9.392 8.372 1.020 RESID 98 (S): N 119.411 119.411 117.719 1.692 RESID 98 (S): HA 3.983 3.983 4.422 -0.439 RESID 98 (S): C 174.046 174.046 176.793 -2.747 RESID 98 (S): CA 62.700 62.700 62.082 0.618 RESID 98 (S): CB 62.675 62.675 62.856 -0.181 RESID 98 (S): H 8.485 8.485 8.604 -0.119 RESID 99 (Y): N 121.027 121.027 122.360 -1.333 RESID 99 (Y): HA 4.385 4.385 4.434 -0.049 RESID 99 (Y): C 178.606 178.606 178.169 0.437 RESID 99 (Y): CA 62.037 62.037 61.044 0.993 RESID 99 (Y): CB 37.277 37.277 37.718 -0.441 RESID 99 (Y): H 7.370 7.370 7.839 -0.469 RESID 100 (F): N 123.698 123.698 119.744 3.954 RESID 100 (F): HA 3.635 3.635 3.961 -0.326 RESID 100 (F): C 179.898 179.898 177.046 2.852 RESID 100 (F): CA 62.062 62.062 61.460 0.602 RESID 100 (F): CB 40.139 40.139 39.470 0.669 RESID 100 (F): H 9.013 9.013 8.614 0.399 RESID 101 (K): N 118.902 118.902 115.348 3.554 RESID 101 (K): HA 4.105 4.105 3.978 0.127 RESID 101 (K): C 177.609 177.609 177.293 0.316 RESID 101 (K): CA 57.734 57.734 56.874 0.860 RESID 101 (K): CB 31.574 31.574 31.638 -0.064 RESID 101 (K): H 8.164 8.164 7.914 0.250 RESID 102 (E): N 115.711 115.711 117.265 -1.554 RESID 102 (E): HA 4.272 4.272 4.124 0.148 RESID 102 (E): C 174.433 174.433 176.245 -1.812 RESID 102 (E): CA 56.337 56.337 56.028 0.309 RESID 102 (E): CB 31.222 31.222 30.178 1.044 RESID 102 (E): H 6.833 6.833 7.424 -0.591 RESID 103 (E): N 112.620 112.620 116.125 -3.505 RESID 103 (E): HA 2.649 2.649 3.201 -0.552 RESID 103 (E): C 174.956 174.956 175.088 -0.132 RESID 103 (E): CA 57.082 57.082 57.450 -0.368 RESID 103 (E): CB 26.081 26.081 28.863 -2.782 RESID 103 (E): H 7.640 7.640 7.536 0.104 RESID 104 (K): N 121.427 121.427 120.524 0.903 RESID 104 (K): HA 4.468 4.468 4.432 0.036 RESID 104 (K): C 177.520 177.520 176.168 1.352 RESID 104 (K): CA 53.824 53.824 54.768 -0.944 RESID 104 (K): CB 30.922 30.922 31.105 -0.183 RESID 104 (K): H 7.772 7.772 8.064 -0.292 RESID 105 (Y): N 117.967 117.967 120.131 -2.164 RESID 105 (Y): HA 3.947 3.947 4.199 -0.252 RESID 105 (Y): C 177.255 177.255 177.819 -0.564 RESID 105 (Y): CA 62.596 62.596 61.874 0.722 RESID 105 (Y): CB 38.484 38.484 38.064 0.420 RESID 105 (Y): H 6.795 6.795 7.466 -0.671 RESID 106 (K): N 119.458 119.458 119.300 0.158 RESID 106 (K): HA 3.975 3.975 3.956 0.019 RESID 106 (K): C 179.224 179.224 178.812 0.412 RESID 106 (K): CA 60.318 60.318 59.519 0.799 RESID 106 (K): CB 31.858 31.858 31.734 0.124 RESID 106 (K): H 8.743 8.743 8.540 0.203 RESID 107 (D): N 119.634 119.634 119.285 0.349 RESID 107 (D): HA 4.195 4.195 4.345 -0.150 RESID 107 (D): C 177.520 177.520 177.742 -0.222 RESID 107 (D): CA 57.196 57.196 57.328 -0.132 RESID 107 (D): CB 39.787 39.787 40.102 -0.315 RESID 107 (D): H 7.483 7.483 7.548 -0.065 RESID 108 (A): N 120.467 120.467 124.078 -3.611 RESID 108 (A): HA 4.053 4.053 3.970 0.083 RESID 108 (A): C 177.963 177.963 179.052 -1.089 RESID 108 (A): CA 56.058 56.058 55.385 0.673 RESID 108 (A): CB 17.795 17.795 18.750 -0.955 RESID 108 (A): H 8.039 8.039 8.000 0.039 RESID 109 (I): N 116.973 116.973 117.804 -0.831 RESID 109 (I): HA 3.882 3.882 3.895 -0.013 RESID 109 (I): C 177.475 177.475 177.687 -0.212 RESID 109 (I): CA 65.947 65.947 66.108 -0.161 RESID 109 (I): CB 39.394 39.394 37.880 1.514 RESID 109 (I): H 8.305 8.305 8.563 -0.258 RESID 110 (H): N 119.014 119.014 120.925 -1.911 RESID 110 (H): HA 4.232 4.232 4.064 0.168 RESID 110 (H): C 178.494 178.494 177.040 1.454 RESID 110 (H): CA 59.968 59.968 60.347 -0.379 RESID 110 (H): CB 29.898 29.898 29.598 0.300 RESID 110 (H): H 7.644 7.644 7.558 0.086 RESID 111 (F): N 116.069 116.069 117.470 -1.401 RESID 111 (F): HA 3.947 3.947 4.205 -0.259 RESID 111 (F): C 178.919 178.919 178.138 0.781 RESID 111 (F): CA 63.889 63.889 61.537 2.352 RESID 111 (F): CB 38.742 38.742 38.655 0.087 RESID 111 (F): H 7.731 7.731 8.100 -0.369 RESID 112 (Y): N 122.350 122.350 120.792 1.558 RESID 112 (Y): HA 4.592 4.592 4.158 0.434 RESID 112 (Y): C 178.759 178.759 178.034 0.725 RESID 112 (Y): CA 58.696 58.696 60.573 -1.877 RESID 112 (Y): CB 36.262 36.262 37.379 -1.117 RESID 112 (Y): H 9.586 9.586 8.547 1.039 RESID 113 (N): N 118.773 118.773 117.375 1.398 RESID 113 (N): HA 4.536 4.536 4.341 0.195 RESID 113 (N): C 179.016 179.016 177.735 1.281 RESID 113 (N): CA 56.710 56.710 56.210 0.500 RESID 113 (N): CB 37.532 37.532 38.233 -0.701 RESID 113 (N): H 8.939 8.939 8.595 0.344 RESID 114 (K): N 121.153 121.153 118.962 2.191 RESID 114 (K): HA 3.761 3.761 3.717 0.044 RESID 114 (K): C 178.601 178.601 178.082 0.519 RESID 114 (K): CA 59.409 59.409 58.947 0.462 RESID 114 (K): CB 30.541 30.541 31.397 -0.856 RESID 114 (K): H 7.343 7.343 7.795 -0.452 RESID 115 (S): N 112.124 112.124 115.982 -3.858 RESID 115 (S): HA 4.208 4.208 4.303 -0.095 RESID 115 (S): C 176.635 176.635 176.282 0.353 RESID 115 (S): CA 62.616 62.616 61.675 0.941 RESID 115 (S): CB 63.713 63.713 63.109 0.604 RESID 115 (S): H 8.017 8.017 7.847 0.170 RESID 116 (L): N 117.778 117.778 121.372 -3.594 RESID 116 (L): HA 4.151 4.151 4.040 0.111 RESID 116 (L): C 178.034 178.034 178.745 -0.711 RESID 116 (L): CA 57.010 57.010 57.081 -0.071 RESID 116 (L): CB 42.114 42.114 40.727 1.387 RESID 116 (L): H 8.741 8.741 8.406 0.335 RESID 117 (A): N 119.035 119.035 120.467 -1.432 RESID 117 (A): HA 4.049 4.049 4.027 0.022 RESID 117 (A): C 179.291 179.291 179.513 -0.222 RESID 117 (A): CA 54.031 54.031 54.542 -0.511 RESID 117 (A): CB 18.189 18.189 18.476 -0.287 RESID 117 (A): H 7.657 7.657 7.779 -0.122 RESID 118 (E): N 116.735 116.735 117.411 -0.676 RESID 118 (E): HA 4.352 4.352 4.258 0.094 RESID 118 (E): C 176.847 176.847 177.107 -0.260 RESID 118 (E): CA 57.641 57.641 57.624 0.017 RESID 118 (E): CB 30.395 30.395 31.206 -0.811 RESID 118 (E): H 7.318 7.318 7.707 -0.389 RESID 119 (H): N 117.007 117.007 119.395 -2.388 RESID 119 (H): HA 4.792 4.792 4.872 -0.080 RESID 119 (H): C 172.886 172.886 173.654 -0.768 RESID 119 (H): CA 55.779 55.779 54.796 0.983 RESID 119 (H): CB 33.689 33.689 31.817 1.872 RESID 119 (H): H 8.399 8.399 8.644 -0.245 RESID 120 (R): N 130.659 130.659 127.479 3.180 RESID 120 (R): HA 4.152 4.152 4.212 -0.060 RESID 120 (R): C 175.063 175.063 174.788 0.275 RESID 120 (R): CA 57.827 57.827 57.381 0.446 RESID 120 (R): CB 29.737 29.737 30.529 -0.792 RESID 120 (R): H 8.806 8.806 8.923 -0.117 RESID 121 (T): N 113.999 113.999 118.381 -4.382 RESID 121 (T): HA 4.787 4.787 4.715 0.072 RESID 121 (T): C 173.217 173.217 172.936 0.281 RESID 121 (T): CA 57.638 57.638 58.634 -0.996 RESID 121 (T): CB 70.679 70.679 70.576 0.103 RESID 121 (T): H 6.599 6.599 7.650 -1.051 RESID 122 (P): HA 4.256 4.256 4.317 -0.061 RESID 122 (P): CA 64.809 64.809 65.018 -0.209 RESID 122 (P): CB 31.760 31.760 31.821 -0.061 RESID 123 (D): N 115.898 115.898 118.751 -2.853 RESID 123 (D): HA 4.292 4.292 4.321 -0.029 RESID 123 (D): C 178.477 178.477 178.500 -0.023 RESID 123 (D): CA 56.844 56.844 57.889 -1.045 RESID 123 (D): CB 40.159 40.159 40.063 0.096 RESID 123 (D): H 8.642 8.642 8.729 -0.087 RESID 124 (V): N 119.650 119.650 119.650 0.000 RESID 124 (V): HA 3.332 3.332 3.408 -0.076 RESID 124 (V): C 177.166 177.166 177.316 -0.150 RESID 124 (V): CA 66.133 66.133 66.146 -0.013 RESID 124 (V): CB 31.129 31.129 31.698 -0.569 RESID 124 (V): H 7.045 7.045 7.295 -0.250 RESID 125 (L): N 121.626 121.626 120.717 0.909 RESID 125 (L): HA 3.927 3.927 3.789 0.138 RESID 125 (L): C 178.548 178.548 178.178 0.370 RESID 125 (L): CA 58.671 58.671 58.606 0.065 RESID 125 (L): CB 41.866 41.866 41.624 0.242 RESID 125 (L): H 7.547 7.547 8.102 -0.555 RESID 126 (K): N 117.377 117.377 119.479 -2.102 RESID 126 (K): HA 4.014 4.014 3.856 0.158 RESID 126 (K): C 179.345 179.345 178.789 0.556 RESID 126 (K): CA 59.462 59.462 59.491 -0.029 RESID 126 (K): CB 32.367 32.367 32.185 0.182 RESID 126 (K): H 7.795 7.795 8.339 -0.544 RESID 127 (K): N 119.985 119.985 119.163 0.822 RESID 127 (K): HA 3.903 3.903 3.775 0.128 RESID 127 (K): C 177.910 177.910 178.629 -0.719 RESID 127 (K): CA 58.127 58.127 58.560 -0.433 RESID 127 (K): CB 31.595 31.595 31.127 0.468 RESID 127 (K): H 7.342 7.342 7.962 -0.620 RESID 128 (C): N 119.772 119.772 119.390 0.382 RESID 128 (C): HA 4.071 4.071 4.120 -0.049 RESID 128 (C): C 176.718 176.718 176.577 0.141 RESID 128 (C): CA 63.133 63.133 62.923 0.210 RESID 128 (C): CB 26.288 26.288 27.290 -1.002 RESID 128 (C): H 8.271 8.271 8.144 0.127 RESID 129 (Q): N 117.454 117.454 118.704 -1.250 RESID 129 (Q): HA 4.163 4.163 3.918 0.245 RESID 129 (Q): C 179.492 179.492 178.304 1.188 RESID 129 (Q): CA 59.037 59.037 59.056 -0.019 RESID 129 (Q): CB 28.057 28.057 28.532 -0.475 RESID 129 (Q): H 8.277 8.277 8.258 0.019 RESID 130 (Q): N 120.672 120.672 119.881 0.791 RESID 130 (Q): HA 4.124 4.124 4.074 0.050 RESID 130 (Q): C 178.388 178.388 178.296 0.092 RESID 130 (Q): CA 59.130 59.130 58.831 0.299 RESID 130 (Q): CB 28.336 28.336 28.862 -0.526 RESID 130 (Q): H 8.209 8.209 8.240 -0.031 RESID 131 (A): N 121.550 121.550 121.948 -0.398 RESID 131 (A): HA 4.022 4.022 4.003 0.019 RESID 131 (A): C 178.280 178.280 179.498 -1.218 RESID 131 (A): CA 55.499 55.499 55.751 -0.252 RESID 131 (A): CB 18.589 18.589 18.923 -0.334 RESID 131 (A): H 8.488 8.488 8.652 -0.164 RESID 132 (E): N 116.853 116.853 117.693 -0.840 RESID 132 (E): HA 3.882 3.882 4.016 -0.134 RESID 132 (E): C 178.937 178.937 178.923 0.014 RESID 132 (E): CA 59.803 59.803 59.327 0.476 RESID 132 (E): CB 30.321 30.321 29.337 0.984 RESID 132 (E): H 8.516 8.516 7.947 0.569 RESID 133 (K): N 120.138 120.138 119.387 0.751 RESID 133 (K): HA 3.994 3.994 4.096 -0.102 RESID 133 (K): C 178.618 178.618 178.759 -0.141 RESID 133 (K): CA 59.503 59.503 58.707 0.796 RESID 133 (K): CB 32.412 32.412 32.273 0.139 RESID 133 (K): H 7.867 7.867 7.554 0.313 RESID 134 (I): N 119.746 119.746 120.527 -0.781 RESID 134 (I): HA 3.612 3.612 3.557 0.055 RESID 134 (I): C 178.884 178.884 177.767 1.117 RESID 134 (I): CA 64.902 64.902 64.514 0.388 RESID 134 (I): CB 38.204 38.204 37.566 0.638 RESID 134 (I): H 7.747 7.747 8.217 -0.470 RESID 135 (L): N 119.242 119.242 120.224 -0.982 RESID 135 (L): HA 4.007 4.007 3.847 0.160 RESID 135 (L): C 179.471 179.471 178.732 0.739 RESID 135 (L): CA 57.661 57.661 58.097 -0.436 RESID 135 (L): CB 42.304 42.304 41.770 0.534 RESID 135 (L): H 7.735 7.735 7.883 -0.148 RESID 136 (K): N 117.964 117.964 116.996 0.968 RESID 136 (K): HA 4.161 4.161 4.097 0.064 RESID 136 (K): C 178.246 178.246 177.490 0.756 RESID 136 (K): CA 58.119 58.119 58.129 -0.010 RESID 136 (K): CB 32.440 32.440 31.845 0.595 RESID 136 (K): H 7.810 7.810 7.639 0.171 RESID 137 (E): N 117.818 117.818 118.541 -0.723 RESID 137 (E): HA 4.245 4.245 4.215 0.030 RESID 137 (E): C 177.095 177.095 177.546 -0.451 RESID 137 (E): CA 57.482 57.482 57.882 -0.400 RESID 137 (E): CB 29.640 29.640 29.948 -0.308 RESID 137 (E): H 7.793 7.793 7.505 0.288 RESID 138 (Q): N 118.229 118.229 117.944 0.285 RESID 138 (Q): HA 4.403 4.403 4.365 0.038 RESID 138 (Q): C 175.413 175.413 177.023 -1.610 RESID 138 (Q): CA 55.986 55.986 56.579 -0.593 RESID 138 (Q): CB 29.498 29.498 29.458 0.040 RESID 138 (Q): H 7.737 7.737 7.790 -0.053 N HA C CA CB H RESID 11 (K): -1.874 0.006 -0.195 0.255 0.597 -0.788 RESID 12 (K): 1.311 -0.035 0.459 0.016 0.577 0.060 RESID 13 (Q): 0.171 0.127 0.819 -0.299 -0.452 0.112 RESID 14 (A): 0.123 -0.060 -0.253 0.329 0.843 -0.243 RESID 15 (L): -2.332 -0.097 0.915 0.086 1.120 0.145 RESID 16 (K): 0.357 0.153 0.711 -0.015 -0.362 -0.079 RESID 17 (E): -0.112 0.052 0.221 0.462 -0.357 -0.285 RESID 18 (K): -0.217 -0.243 -0.615 0.217 -1.469 0.320 RESID 19 (E): 0.300 -0.039 0.394 0.749 0.092 0.209 RESID 20 (L): 0.240 -0.007 2.271 0.324 -0.425 -0.479 RESID 21 (G): 2.087 ----- -1.069 1.300 ----- 0.239 RESID 22 (N): 1.086 0.131 0.897 -0.746 -1.274 0.840 RESID 23 (D): 1.255 0.031 0.260 0.305 0.000 0.057 RESID 24 (A): -1.194 0.219 0.228 0.400 -0.954 -0.075 RESID 25 (Y): 1.886 -0.161 1.695 -0.224 0.644 0.571 RESID 26 (K): 2.593 -0.072 0.723 0.809 -0.135 0.586 RESID 27 (K): -0.152 -0.110 0.327 0.875 0.439 -0.199 RESID 28 (K): -1.101 0.177 -1.284 -0.207 -2.018 0.464 RESID 29 (D): -0.761 0.178 0.950 -2.595 -0.304 -0.001 RESID 30 (F): -0.048 0.115 -0.028 -2.465 -1.019 -0.343 RESID 31 (D): 1.489 0.103 0.710 -0.944 -0.228 -0.229 RESID 32 (T): 2.131 -0.130 -0.154 -0.101 -1.514 -0.478 RESID 33 (A): -2.678 -0.233 -1.346 1.057 -0.364 -0.606 RESID 34 (L): -4.163 -0.190 -0.970 0.609 0.180 -0.500 RESID 35 (K): -1.925 0.105 0.973 0.600 0.167 -0.742 RESID 36 (H): -1.175 0.021 0.022 0.352 -1.700 -0.429 RESID 37 (Y): -1.980 0.367 0.038 -2.238 -0.026 -0.110 RESID 38 (D): 0.321 -0.416 -0.027 0.881 -0.174 0.280 RESID 39 (K): 0.354 0.121 -0.175 -0.642 -0.910 -0.229 RESID 40 (A): 0.458 -0.124 -1.319 0.675 -1.419 -0.127 RESID 41 (K): -1.927 -0.204 -0.035 -0.227 -0.473 -0.267 RESID 42 (E): -1.105 -0.237 0.535 0.284 0.771 0.096 RESID 43 (L): -0.048 -0.047 0.539 -0.095 0.912 0.125 RESID 44 (D): -0.763 0.077 -0.777 -1.128 -1.202 -0.199 RESID 45 (P): ----- 0.323 0.466 0.005 0.130 ----- RESID 46 (T): -1.693 0.110 -1.971 -1.485 0.337 0.046 RESID 47 (N): -3.541 0.002 0.365 -0.199 1.394 -0.967 RESID 48 (M): 1.806 -0.224 -0.105 -0.652 0.880 2.103 RESID 49 (T): -2.316 0.123 -0.913 -1.545 -0.044 0.389 RESID 50 (Y): -0.487 0.139 -1.340 -1.050 -1.053 -1.021 RESID 51 (I): -1.811 0.459 1.245 -0.884 0.661 -0.327 RESID 52 (T): 0.044 -0.078 1.120 0.100 -0.888 -0.167 RESID 53 (N): 1.406 0.000 0.049 0.515 -1.834 0.417 RESID 54 (Q): -1.995 0.037 0.170 0.897 0.946 -0.535 RESID 55 (A): -0.827 -0.122 -0.521 1.087 1.244 0.301 RESID 56 (A): 0.039 -0.146 0.711 0.767 -0.468 0.308 RESID 57 (V): -1.164 -0.605 -0.351 1.465 -0.458 -0.139 RESID 58 (Y): -3.310 -0.156 -0.891 2.399 -0.424 -0.353 RESID 59 (F): 0.978 -0.153 1.573 0.036 -0.594 0.673 RESID 60 (E): 4.014 0.118 1.327 0.978 0.480 0.347 RESID 61 (K): -0.477 0.133 -1.050 -0.580 -0.233 -0.367 RESID 62 (G): 1.886 ----- -0.974 0.196 ----- -0.157 RESID 63 (D): -2.419 -0.052 -0.037 -2.206 -0.137 -0.138 RESID 64 (Y): 0.991 -0.050 0.377 -0.978 -1.170 -0.186 RESID 65 (N): 2.348 0.112 0.321 1.243 0.037 0.036 RESID 66 (K): 0.480 -0.001 0.324 -0.267 0.366 -0.009 RESID 67 (C): -2.219 -0.054 -0.262 -0.481 -1.254 0.261 RESID 68 (R): -1.950 0.338 -0.486 0.193 0.495 0.632 RESID 69 (E): -0.401 0.030 0.879 -0.020 0.774 0.087 RESID 70 (L): 0.536 0.034 0.171 -0.009 0.135 -0.243 RESID 71 (C): -1.543 0.026 -0.019 0.482 1.248 0.293 RESID 72 (E): -1.305 0.113 1.200 0.825 0.169 0.098 RESID 73 (K): 0.441 0.190 -0.440 -0.896 -0.666 0.224 RESID 74 (A): -1.082 -0.092 -0.334 -0.009 0.111 0.460 RESID 75 (I): -1.106 -0.306 -1.374 1.067 0.810 -0.525 RESID 76 (E): -0.790 0.053 0.655 0.457 0.382 -0.696 RESID 77 (V): 0.814 0.034 1.042 -0.685 0.706 0.012 RESID 78 (G): 2.996 ----- 0.884 1.027 ----- 0.554 RESID 79 (R): -0.940 0.149 2.670 -0.220 -0.524 0.218 RESID 80 (E): 0.348 0.035 -0.772 -0.229 0.293 0.168 RESID 81 (N): -2.623 0.174 -1.738 0.683 0.754 -0.343 RESID 82 (R): 1.327 0.046 0.838 0.238 -0.107 0.074 RESID 83 (E): -0.770 -0.244 -0.419 1.210 -0.468 0.373 RESID 84 (D): 1.020 0.064 0.738 0.081 1.868 0.207 RESID 85 (Y): 0.531 0.087 0.362 0.479 -0.370 -0.029 RESID 86 (R): 1.114 -0.539 1.426 -0.369 0.139 0.237 RESID 87 (Q): -2.633 0.096 1.188 -0.866 0.943 -0.961 RESID 88 (I): 1.410 -0.142 0.144 -0.547 -0.843 -0.664 RESID 89 (A): -1.851 -0.034 1.838 0.788 1.900 -0.008 RESID 90 (K): 1.538 0.068 0.146 1.241 1.143 -0.480 RESID 91 (A): 1.120 0.079 0.130 0.677 -0.272 -0.525 RESID 92 (Y): -3.425 0.405 0.603 0.170 0.747 -0.618 RESID 93 (A): -0.527 -0.091 -1.300 0.694 -0.324 -0.472 RESID 94 (R): 0.646 0.057 0.442 -0.144 -2.261 0.296 RESID 95 (I): -0.387 -0.298 1.461 1.659 0.275 -0.750 RESID 96 (G): 2.036 ----- -0.856 1.796 ----- -0.186 RESID 97 (N): -0.409 -0.022 0.000 -0.439 -1.305 1.020 RESID 98 (S): 1.692 -0.439 -2.747 0.618 -0.181 -0.119 RESID 99 (Y): -1.333 -0.049 0.437 0.993 -0.441 -0.469 RESID 100 (F): 3.954 -0.326 2.852 0.602 0.669 0.399 RESID 101 (K): 3.554 0.127 0.316 0.860 -0.064 0.250 RESID 102 (E): -1.554 0.148 -1.812 0.309 1.044 -0.591 RESID 103 (E): -3.505 -0.552 -0.132 -0.368 -2.782 0.104 RESID 104 (K): 0.903 0.036 1.352 -0.944 -0.183 -0.292 RESID 105 (Y): -2.164 -0.252 -0.564 0.722 0.420 -0.671 RESID 106 (K): 0.158 0.019 0.412 0.799 0.124 0.203 RESID 107 (D): 0.349 -0.150 -0.222 -0.132 -0.315 -0.065 RESID 108 (A): -3.611 0.083 -1.089 0.673 -0.955 0.039 RESID 109 (I): -0.831 -0.013 -0.212 -0.161 1.514 -0.258 RESID 110 (H): -1.911 0.168 1.454 -0.379 0.300 0.086 RESID 111 (F): -1.401 -0.259 0.781 2.352 0.087 -0.369 RESID 112 (Y): 1.558 0.434 0.725 -1.877 -1.117 1.039 RESID 113 (N): 1.398 0.195 1.281 0.500 -0.701 0.344 RESID 114 (K): 2.191 0.044 0.519 0.462 -0.856 -0.452 RESID 115 (S): -3.858 -0.095 0.353 0.941 0.604 0.170 RESID 116 (L): -3.594 0.111 -0.711 -0.071 1.387 0.335 RESID 117 (A): -1.432 0.022 -0.222 -0.511 -0.287 -0.122 RESID 118 (E): -0.676 0.094 -0.260 0.017 -0.811 -0.389 RESID 119 (H): -2.388 -0.080 -0.768 0.983 1.872 -0.245 RESID 120 (R): 3.180 -0.060 0.275 0.446 -0.792 -0.117 RESID 121 (T): -4.382 0.072 0.281 -0.996 0.103 -1.051 RESID 122 (P): ----- -0.061 ----- -0.209 -0.061 ----- RESID 123 (D): -2.853 -0.029 -0.023 -1.045 0.096 -0.087 RESID 124 (V): 0.000 -0.076 -0.150 -0.013 -0.569 -0.250 RESID 125 (L): 0.909 0.138 0.370 0.065 0.242 -0.555 RESID 126 (K): -2.102 0.158 0.556 -0.029 0.182 -0.544 RESID 127 (K): 0.822 0.128 -0.719 -0.433 0.468 -0.620 RESID 128 (C): 0.382 -0.049 0.141 0.210 -1.002 0.127 RESID 129 (Q): -1.250 0.245 1.188 -0.019 -0.475 0.019 RESID 130 (Q): 0.791 0.050 0.092 0.299 -0.526 -0.031 RESID 131 (A): -0.398 0.019 -1.218 -0.252 -0.334 -0.164 RESID 132 (E): -0.840 -0.134 0.014 0.476 0.984 0.569 RESID 133 (K): 0.751 -0.102 -0.141 0.796 0.139 0.313 RESID 134 (I): -0.781 0.055 1.117 0.388 0.638 -0.470 RESID 135 (L): -0.982 0.160 0.739 -0.436 0.534 -0.148 RESID 136 (K): 0.968 0.064 0.756 -0.010 0.595 0.171 RESID 137 (E): -0.723 0.030 -0.451 -0.400 -0.308 0.288 RESID 138 (Q): 0.285 0.038 -1.610 -0.593 0.040 -0.053 DATA CS_STAT_INFO N RMS: 1.774 ppm Count: 127 Average Difference: 0.329 +/- 1.751 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 133 Average Difference: -0.003 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 128 Average Difference: -0.133 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 0.858 ppm Count: 129 Average Difference: -0.097 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 125 Average Difference: 0.069 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 127 Average Difference: 0.056 +/- 0.452 ppm