For BMRB entry 25767: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.053 -0.242 RESID 2 (A): HA 4.023 4.023 4.152 -0.129 RESID 2 (A): C 179.915 179.915 179.474 0.441 RESID 2 (A): CA 55.117 55.117 55.526 -0.409 RESID 2 (A): CB 18.539 18.539 18.470 0.069 RESID 2 (A): H 8.509 8.509 8.415 0.094 RESID 3 (S): N 115.308 115.308 114.060 1.248 RESID 3 (S): HA 4.097 4.097 4.056 0.042 RESID 3 (S): C 176.706 176.706 176.347 0.359 RESID 3 (S): CA 60.665 60.665 61.357 -0.692 RESID 3 (S): CB 62.710 62.710 62.417 0.293 RESID 3 (S): H 7.996 7.996 8.554 -0.558 RESID 4 (N): N 122.688 122.688 121.311 1.377 RESID 4 (N): HA 4.304 4.304 4.378 -0.074 RESID 4 (N): C 176.258 176.258 177.061 -0.803 RESID 4 (N): CA 55.701 55.701 55.922 -0.221 RESID 4 (N): CB 38.177 38.177 37.618 0.559 RESID 4 (N): H 8.075 8.075 8.092 -0.017 RESID 5 (A): N 121.900 121.900 121.842 0.058 RESID 5 (A): HA 3.575 3.575 4.109 -0.534 RESID 5 (A): C 178.475 178.475 179.352 -0.877 RESID 5 (A): CA 55.833 55.833 54.962 0.871 RESID 5 (A): CB 17.615 17.615 18.128 -0.513 RESID 5 (A): H 8.659 8.659 7.681 0.978 RESID 6 (A): N 117.768 117.768 121.668 -3.900 RESID 6 (A): HA 3.787 3.787 3.974 -0.187 RESID 6 (A): C 180.494 180.494 179.449 1.045 RESID 6 (A): CA 55.350 55.350 55.076 0.274 RESID 6 (A): CB 17.902 17.902 18.208 -0.306 RESID 6 (A): H 7.864 7.864 7.757 0.107 RESID 7 (R): N 121.173 121.173 118.874 2.299 RESID 7 (R): HA 3.903 3.903 4.098 -0.195 RESID 7 (R): C 179.189 179.189 178.527 0.662 RESID 7 (R): CA 59.312 59.312 58.234 1.078 RESID 7 (R): CB 29.222 29.222 29.716 -0.494 RESID 7 (R): H 7.514 7.514 7.922 -0.408 RESID 8 (V): N 122.979 122.979 120.365 2.614 RESID 8 (V): HA 3.253 3.253 3.687 -0.434 RESID 8 (V): C 177.821 177.821 177.783 0.038 RESID 8 (V): CA 67.772 67.772 66.981 0.791 RESID 8 (V): CB 31.441 31.441 31.421 0.021 RESID 8 (V): H 8.101 8.101 7.726 0.375 RESID 9 (V): N 119.801 119.801 120.101 -0.300 RESID 9 (V): HA 3.266 3.266 3.553 -0.287 RESID 9 (V): C 177.373 177.373 177.847 -0.474 RESID 9 (V): CA 67.484 67.484 67.113 0.371 RESID 9 (V): CB 31.625 31.625 30.826 0.799 RESID 9 (V): H 8.362 8.362 7.983 0.379 RESID 10 (A): N 122.360 122.360 121.802 0.558 RESID 10 (A): HA 3.936 3.936 4.057 -0.121 RESID 10 (A): C 180.762 180.762 179.664 1.098 RESID 10 (A): CA 55.444 55.444 55.416 0.028 RESID 10 (A): CB 17.737 17.737 18.258 -0.521 RESID 10 (A): H 7.776 7.776 7.824 -0.048 RESID 11 (T): N 117.376 117.376 114.325 3.051 RESID 11 (T): HA 3.816 3.816 4.089 -0.273 RESID 11 (T): C 175.775 175.775 176.413 -0.638 RESID 11 (T): CA 66.509 66.509 66.271 0.238 RESID 11 (T): CB 68.588 68.588 68.812 -0.224 RESID 11 (T): H 8.180 8.180 8.239 -0.059 RESID 12 (A): N 125.308 125.308 124.223 1.085 RESID 12 (A): HA 3.997 3.997 3.785 0.212 RESID 12 (A): C 179.399 179.399 179.250 0.149 RESID 12 (A): CA 56.076 56.076 55.545 0.531 RESID 12 (A): CB 19.244 19.244 18.242 1.002 RESID 12 (A): H 8.671 8.671 8.648 0.023 RESID 13 (K): N 116.977 116.977 118.478 -1.501 RESID 13 (K): C 179.646 179.646 178.743 0.903 RESID 13 (K): CA 58.921 58.921 59.799 -0.878 RESID 13 (K): CB 31.443 31.443 32.179 -0.736 RESID 13 (K): H 8.061 8.061 7.780 0.281 RESID 14 (D): N 121.988 121.988 120.196 1.792 RESID 14 (D): HA 4.353 4.353 4.471 -0.118 RESID 14 (D): C 179.446 179.446 178.709 0.737 RESID 14 (D): CA 57.509 57.509 57.071 0.438 RESID 14 (D): CB 40.001 40.001 40.641 -0.639 RESID 14 (D): H 7.669 7.669 7.706 -0.037 RESID 15 (F): N 119.588 119.588 118.126 1.462 RESID 15 (F): HA 4.344 4.344 4.215 0.129 RESID 15 (F): C 178.373 178.373 178.108 0.265 RESID 15 (F): CA 62.237 62.237 61.351 0.886 RESID 15 (F): CB 37.496 37.496 38.701 -1.205 RESID 15 (F): H 7.913 7.913 8.371 -0.458 RESID 16 (D): N 121.705 121.705 119.990 1.715 RESID 16 (D): HA 3.995 3.995 4.446 -0.451 RESID 16 (D): C 180.071 180.071 178.944 1.127 RESID 16 (D): CA 58.149 58.149 57.067 1.082 RESID 16 (D): CB 41.487 41.487 40.413 1.074 RESID 16 (D): H 8.324 8.324 8.166 0.158 RESID 17 (K): N 118.825 118.825 119.598 -0.773 RESID 17 (K): HA 4.037 4.037 4.085 -0.048 RESID 17 (K): C 178.407 178.407 177.932 0.475 RESID 17 (K): CA 59.061 59.061 58.881 0.180 RESID 17 (K): CB 32.584 32.584 32.555 0.029 RESID 17 (K): H 7.834 7.834 7.781 0.053 RESID 18 (V): N 110.562 110.562 117.164 -6.602 RESID 18 (V): HA 4.516 4.516 4.017 0.499 RESID 18 (V): C 176.144 176.144 176.426 -0.282 RESID 18 (V): CA 60.874 60.874 63.020 -2.146 RESID 18 (V): CB 31.160 31.160 32.012 -0.852 RESID 18 (V): H 7.185 7.185 7.531 -0.346 RESID 19 (G): N 109.272 109.272 107.150 2.122 RESID 19 (G): C 175.043 175.043 174.820 0.223 RESID 19 (G): CA 45.831 45.831 45.252 0.579 RESID 19 (G): H 7.723 7.723 7.589 0.134 RESID 20 (L): N 125.428 125.428 121.571 3.857 RESID 20 (L): HA 4.320 4.320 4.554 -0.234 RESID 20 (L): C 177.949 177.949 177.408 0.541 RESID 20 (L): CA 52.804 52.804 53.379 -0.575 RESID 20 (L): CB 39.917 39.917 39.509 0.408 RESID 20 (L): H 8.083 8.083 7.954 0.129 RESID 21 (G): N 107.804 107.804 110.118 -2.314 RESID 21 (G): C 176.278 176.278 176.148 0.130 RESID 21 (G): CA 47.294 47.294 47.578 -0.284 RESID 21 (G): H 7.982 7.982 7.931 0.051 RESID 22 (I): N 121.319 121.319 121.669 -0.350 RESID 22 (I): HA 3.910 3.910 3.799 0.111 RESID 22 (I): C 176.604 176.604 177.621 -1.017 RESID 22 (I): CA 61.446 61.446 63.090 -1.644 RESID 22 (I): CB 35.566 35.566 36.500 -0.934 RESID 22 (I): H 8.478 8.478 7.873 0.605 RESID 23 (I): N 120.377 120.377 119.647 0.730 RESID 23 (I): HA 3.713 3.713 3.887 -0.174 RESID 23 (I): C 178.581 178.581 178.384 0.197 RESID 23 (I): CA 64.246 64.246 63.133 1.113 RESID 23 (I): CB 36.199 36.199 36.219 -0.020 RESID 23 (I): H 6.869 6.869 7.738 -0.869 RESID 24 (G): N 103.449 103.449 109.118 -5.669 RESID 24 (G): C 175.308 175.308 175.589 -0.281 RESID 24 (G): CA 47.943 47.943 47.342 0.601 RESID 24 (G): H 7.488 7.488 8.022 -0.534 RESID 25 (Y): N 124.685 124.685 124.142 0.543 RESID 25 (Y): HA 3.666 3.666 3.563 0.103 RESID 25 (Y): C 176.208 176.208 177.296 -1.088 RESID 25 (Y): CA 61.371 61.371 60.992 0.379 RESID 25 (Y): CB 38.267 38.267 38.575 -0.308 RESID 25 (Y): H 7.931 7.931 8.160 -0.229 RESID 26 (Y): N 117.001 117.001 119.892 -2.891 RESID 26 (Y): HA 3.941 3.941 4.014 -0.073 RESID 26 (Y): C 178.753 178.753 177.483 1.270 RESID 26 (Y): CA 64.260 64.260 61.871 2.389 RESID 26 (Y): CB 37.521 37.521 38.902 -1.381 RESID 26 (Y): H 7.693 7.693 7.961 -0.268 RESID 27 (L): N 118.657 118.657 118.753 -0.096 RESID 27 (L): HA 4.311 4.311 3.988 0.323 RESID 27 (L): CA 58.297 58.297 58.072 0.225 RESID 27 (L): CB 42.723 42.723 41.095 1.628 RESID 27 (L): H 8.339 8.339 8.725 -0.386 RESID 28 (Q): N 118.593 118.593 118.972 -0.379 RESID 28 (Q): HA 3.651 3.651 3.838 -0.187 RESID 28 (Q): C 177.282 177.282 178.564 -1.282 RESID 28 (Q): CA 58.829 58.829 58.812 0.017 RESID 28 (Q): CB 29.648 29.648 28.326 1.322 RESID 28 (Q): H 7.970 7.970 8.066 -0.096 RESID 29 (L): N 122.111 122.111 119.712 2.399 RESID 29 (L): HA 3.944 3.944 3.696 0.248 RESID 29 (L): CA 58.666 58.666 57.581 1.085 RESID 29 (L): CB 42.008 42.008 41.299 0.709 RESID 29 (L): H 7.979 7.979 7.395 0.584 RESID 30 (Y): N 119.283 119.283 120.011 -0.728 RESID 30 (Y): C 175.775 175.775 177.191 -1.416 RESID 30 (Y): CA 59.094 59.094 60.710 -1.616 RESID 30 (Y): CB 39.073 39.073 38.281 0.792 RESID 30 (Y): H 8.093 8.093 7.521 0.572 RESID 31 (A): N 121.327 121.327 121.933 -0.606 RESID 31 (A): HA 3.368 3.368 3.855 -0.487 RESID 31 (A): C 178.955 178.955 179.104 -0.149 RESID 31 (A): CA 55.547 55.547 55.153 0.394 RESID 31 (A): CB 17.963 17.963 17.816 0.147 RESID 31 (A): H 8.394 8.394 8.031 0.363 RESID 32 (V): N 116.757 116.757 118.577 -1.820 RESID 32 (V): HA 3.260 3.260 3.474 -0.214 RESID 32 (V): CA 67.662 67.662 65.805 1.857 RESID 32 (V): CB 30.971 30.971 31.742 -0.771 RESID 32 (V): H 8.020 8.020 7.575 0.445 RESID 33 (E): N 118.775 118.775 119.652 -0.877 RESID 33 (E): HA 3.989 3.989 3.799 0.190 RESID 33 (E): C 179.746 179.746 178.875 0.871 RESID 33 (E): CA 60.003 60.003 59.436 0.567 RESID 33 (E): H 7.358 7.358 7.564 -0.206 RESID 34 (L): N 120.632 120.632 120.810 -0.178 RESID 34 (L): HA 3.649 3.649 3.788 -0.139 RESID 34 (L): C 180.336 180.336 178.068 2.268 RESID 34 (L): CA 57.675 57.675 57.613 0.062 RESID 34 (L): CB 41.588 41.588 41.689 -0.101 RESID 34 (L): H 8.390 8.390 7.669 0.721 RESID 35 (I): N 121.240 121.240 118.930 2.310 RESID 35 (I): HA 3.542 3.542 3.774 -0.232 RESID 35 (I): C 178.604 178.604 178.979 -0.375 RESID 35 (I): CA 65.547 65.547 65.062 0.485 RESID 35 (I): CB 38.731 38.731 37.855 0.876 RESID 35 (I): H 8.129 8.129 7.599 0.530 RESID 36 (L): N 115.637 115.637 119.068 -3.431 RESID 36 (L): HA 4.008 4.008 4.042 -0.034 RESID 36 (L): C 178.001 178.001 178.167 -0.166 RESID 36 (L): CA 56.076 56.076 57.072 -0.995 RESID 36 (L): CB 39.934 39.934 41.335 -1.401 RESID 36 (L): H 8.416 8.416 7.832 0.584 RESID 37 (S): N 114.106 114.106 110.181 3.925 RESID 37 (S): HA 3.991 3.991 4.404 -0.413 RESID 37 (S): C 173.997 173.997 173.897 0.100 RESID 37 (S): CA 60.311 60.311 58.905 1.406 RESID 37 (S): CB 63.746 63.746 63.410 0.336 RESID 37 (S): H 7.517 7.517 7.672 -0.155 RESID 38 (E): N 123.003 123.003 121.377 1.626 RESID 38 (E): HA 4.369 4.369 4.356 0.013 RESID 38 (E): C 175.780 175.780 175.574 0.206 RESID 38 (E): CA 55.365 55.365 55.549 -0.184 RESID 38 (E): CB 30.293 30.293 31.067 -0.774 RESID 38 (E): H 7.151 7.151 7.398 -0.247 RESID 39 (E): N 126.166 126.166 123.507 2.659 RESID 39 (E): HA 4.009 4.009 4.107 -0.099 RESID 39 (E): C 176.652 176.652 175.778 0.874 RESID 39 (E): CA 58.198 58.198 56.228 1.970 RESID 39 (E): CB 30.035 30.035 30.265 -0.230 RESID 39 (E): H 8.587 8.587 8.414 0.173 RESID 40 (D): N 120.047 120.047 122.160 -2.113 RESID 40 (D): HA 4.550 4.550 4.445 0.105 RESID 40 (D): C 175.035 175.035 175.844 -0.809 RESID 40 (D): CA 53.368 53.368 54.979 -1.611 RESID 40 (D): CB 40.023 40.023 40.921 -0.898 RESID 40 (D): H 8.504 8.504 8.505 -0.001 RESID 41 (R): N 120.671 120.671 124.767 -4.096 RESID 41 (R): HA 4.389 4.389 4.566 -0.177 RESID 41 (R): C 175.755 175.755 175.603 0.152 RESID 41 (R): CA 55.008 55.008 54.505 0.503 RESID 41 (R): CB 31.549 31.549 32.105 -0.556 RESID 41 (R): H 7.672 7.672 8.112 -0.440 RESID 42 (S): N 120.330 120.330 116.486 3.844 RESID 42 (S): HA 3.837 3.837 4.353 -0.516 RESID 42 (S): CA 57.326 57.326 58.614 -1.288 RESID 42 (S): CB 65.762 65.762 63.673 2.089 RESID 42 (S): H 8.544 8.544 8.348 0.196 RESID 43 (Q): HA 3.989 3.989 3.942 0.047 RESID 43 (Q): C 178.907 178.907 178.153 0.754 RESID 43 (Q): CA 59.370 59.370 58.897 0.473 RESID 43 (Q): CB 27.963 27.963 28.570 -0.608 RESID 44 (E): N 120.328 120.328 119.837 0.491 RESID 44 (E): HA 4.013 4.013 3.932 0.081 RESID 44 (E): C 179.824 179.824 178.499 1.325 RESID 44 (E): CA 60.045 60.045 59.538 0.507 RESID 44 (E): CB 28.648 28.648 29.225 -0.577 RESID 44 (E): H 8.938 8.938 8.557 0.381 RESID 45 (M): N 121.030 121.030 117.391 3.639 RESID 45 (M): HA 4.412 4.412 4.242 0.170 RESID 45 (M): C 180.357 180.357 178.115 2.242 RESID 45 (M): CA 57.209 57.209 57.836 -0.627 RESID 45 (M): CB 32.436 32.436 31.834 0.602 RESID 45 (M): H 7.756 7.756 7.911 -0.155 RESID 46 (T): N 120.008 120.008 113.699 6.309 RESID 46 (T): HA 4.071 4.071 3.989 0.082 RESID 46 (T): CA 67.096 67.096 66.217 0.879 RESID 46 (T): CB 68.954 68.954 68.312 0.642 RESID 46 (T): H 8.187 8.187 7.672 0.515 RESID 47 (A): HA 4.109 4.109 4.116 -0.007 RESID 47 (A): C 180.118 180.118 179.585 0.533 RESID 47 (A): CA 55.339 55.339 54.965 0.374 RESID 47 (A): CB 17.832 17.832 18.240 -0.408 RESID 47 (A): H 8.238 8.238 7.735 0.503 RESID 48 (L): N 122.093 122.093 119.168 2.925 RESID 48 (L): HA 4.263 4.263 4.030 0.233 RESID 48 (L): C 179.103 179.103 179.325 -0.222 RESID 48 (L): CA 57.740 57.740 57.424 0.316 RESID 48 (L): CB 40.796 40.796 41.476 -0.680 RESID 48 (L): H 7.778 7.778 7.681 0.097 RESID 49 (A): N 120.130 120.130 121.389 -1.259 RESID 49 (A): HA 3.721 3.721 3.957 -0.236 RESID 49 (A): C 178.676 178.676 179.397 -0.721 RESID 49 (A): CA 55.721 55.721 55.411 0.310 RESID 49 (A): CB 17.827 17.827 18.126 -0.299 RESID 49 (A): H 8.432 8.432 8.207 0.225 RESID 50 (T): N 113.333 113.333 112.168 1.165 RESID 50 (T): HA 3.895 3.895 3.883 0.012 RESID 50 (T): C 174.948 174.948 176.593 -1.645 RESID 50 (T): CA 67.334 67.334 66.443 0.891 RESID 50 (T): CB 68.864 68.864 68.555 0.309 RESID 50 (T): H 7.857 7.857 7.766 0.091 RESID 51 (E): N 122.698 122.698 122.686 0.012 RESID 51 (E): HA 4.068 4.068 4.016 0.052 RESID 51 (E): C 179.997 179.997 178.769 1.228 RESID 51 (E): CA 59.433 59.433 59.121 0.312 RESID 51 (E): CB 29.517 29.517 29.638 -0.121 RESID 51 (E): H 7.817 7.817 7.651 0.166 RESID 52 (L): N 121.100 121.100 121.128 -0.028 RESID 52 (L): HA 4.129 4.129 4.056 0.073 RESID 52 (L): CA 57.889 57.889 57.717 0.172 RESID 52 (L): CB 41.947 41.947 41.766 0.181 RESID 52 (L): H 8.628 8.628 7.922 0.706 RESID 53 (L): N 119.935 119.935 120.011 -0.076 RESID 53 (L): C 179.671 179.671 178.328 1.343 RESID 53 (L): H 8.303 8.303 7.738 0.565 RESID 54 (D): N 120.339 120.339 118.681 1.658 RESID 54 (D): C 179.106 179.106 178.358 0.748 RESID 54 (D): H 7.901 7.901 7.951 -0.050 RESID 55 (T): N 120.237 120.237 117.017 3.220 RESID 55 (T): HA 3.696 3.696 4.049 -0.353 RESID 55 (T): CA 67.340 67.340 67.006 0.334 RESID 55 (T): CB 68.151 68.151 68.634 -0.483 RESID 55 (T): H 8.262 8.262 7.711 0.551 RESID 56 (I): N 123.953 123.953 122.383 1.570 RESID 56 (I): HA 3.843 3.843 3.846 -0.003 RESID 56 (I): CA 65.894 65.894 63.456 2.438 RESID 56 (I): CB 38.133 38.133 36.457 1.676 RESID 56 (I): H 8.930 8.930 7.739 1.191 RESID 57 (E): CB 29.581 29.581 29.765 -0.184 RESID 58 (A): HA 4.031 4.031 4.136 -0.105 RESID 58 (A): C 179.875 179.875 179.482 0.393 RESID 58 (A): CA 55.266 55.266 54.790 0.476 RESID 58 (A): CB 17.985 17.985 18.327 -0.342 RESID 58 (A): H 7.764 7.764 8.521 -0.757 RESID 59 (F): N 121.988 121.988 120.206 1.782 RESID 59 (F): HA 4.226 4.226 4.171 0.055 RESID 59 (F): CA 61.439 61.439 61.118 0.321 RESID 59 (F): CB 39.363 39.363 39.263 0.100 RESID 59 (F): H 8.159 8.159 8.627 -0.468 RESID 60 (K): HA 3.541 3.541 3.811 -0.270 RESID 60 (K): C 179.438 179.438 178.952 0.486 RESID 60 (K): CA 60.136 60.136 59.474 0.662 RESID 60 (K): CB 32.058 32.058 32.407 -0.349 RESID 61 (K): N 119.262 119.262 118.244 1.018 RESID 61 (K): HA 3.945 3.945 4.179 -0.234 RESID 61 (K): C 178.730 178.730 178.460 0.270 RESID 61 (K): CA 59.042 59.042 57.585 1.457 RESID 61 (K): CB 32.642 32.642 32.072 0.570 RESID 61 (K): H 7.832 7.832 7.903 -0.071 RESID 62 (E): N 120.790 120.790 120.558 0.232 RESID 62 (E): HA 3.935 3.935 4.002 -0.067 RESID 62 (E): C 178.424 178.424 178.118 0.306 RESID 62 (E): CA 58.714 58.714 59.023 -0.309 RESID 62 (E): CB 29.230 29.230 29.262 -0.032 RESID 62 (E): H 7.982 7.982 8.105 -0.123 RESID 63 (I): N 118.463 118.463 116.480 1.983 RESID 63 (I): HA 3.689 3.689 3.790 -0.101 RESID 63 (I): C 177.555 177.555 177.248 0.307 RESID 63 (I): CA 61.499 61.499 63.052 -1.553 RESID 63 (I): CB 36.524 36.524 38.571 -2.047 RESID 63 (I): H 7.732 7.732 7.332 0.400 RESID 64 (G): N 107.973 107.973 107.163 0.810 RESID 64 (G): C 175.271 175.271 175.062 0.209 RESID 64 (G): CA 45.902 45.902 46.149 -0.247 RESID 64 (G): H 7.661 7.661 7.842 -0.181 RESID 65 (G): N 108.464 108.464 107.219 1.245 RESID 65 (G): C 174.800 174.800 175.438 -0.638 RESID 65 (G): CA 45.646 45.646 45.275 0.371 RESID 65 (G): H 7.808 7.808 7.979 -0.171 RESID 66 (E): N 121.162 121.162 121.386 -0.224 RESID 66 (E): HA 4.105 4.105 4.034 0.071 RESID 66 (E): C 177.230 177.230 178.753 -1.523 RESID 66 (E): CA 57.224 57.224 59.197 -1.973 RESID 66 (E): CB 29.992 29.992 29.601 0.391 RESID 66 (E): H 8.203 8.203 7.796 0.407 RESID 67 (S): N 116.468 116.468 116.180 0.288 RESID 67 (S): HA 4.249 4.249 4.234 0.015 RESID 67 (S): C 174.640 174.640 176.629 -1.989 RESID 67 (S): CA 58.930 58.930 61.183 -2.253 RESID 67 (S): CB 63.912 63.912 62.936 0.976 RESID 67 (S): H 8.206 8.206 8.274 -0.068 RESID 68 (E): N 122.400 122.400 120.502 1.898 RESID 68 (E): HA 4.153 4.153 4.025 0.128 RESID 68 (E): C 176.349 176.349 177.142 -0.793 RESID 68 (E): CA 56.823 56.823 58.374 -1.551 RESID 68 (E): CB 29.981 29.981 29.306 0.675 RESID 68 (E): H 8.168 8.168 8.461 -0.293 RESID 69 (A): N 124.342 124.342 120.241 4.101 RESID 69 (A): HA 4.188 4.188 4.013 0.175 RESID 69 (A): C 178.027 178.027 178.211 -0.184 RESID 69 (A): CA 52.558 52.558 53.883 -1.325 RESID 69 (A): CB 19.492 19.492 18.921 0.571 RESID 69 (A): H 7.939 7.939 7.407 0.532 RESID 70 (E): N 121.059 121.059 117.950 3.109 RESID 70 (E): HA 4.114 4.114 4.454 -0.340 RESID 70 (E): C 176.519 176.519 175.344 1.175 RESID 70 (E): CA 57.304 57.304 55.265 2.039 RESID 70 (E): CB 29.827 29.827 30.600 -0.773 RESID 70 (E): H 8.430 8.430 7.571 0.859 RESID 71 (D): N 120.274 120.274 123.232 -2.958 RESID 71 (D): HA 4.532 4.532 4.345 0.187 RESID 71 (D): C 176.369 176.369 177.025 -0.656 RESID 71 (D): CA 54.251 54.251 55.322 -1.071 RESID 71 (D): CB 40.840 40.840 39.818 1.022 RESID 71 (D): H 8.305 8.305 9.085 -0.780 RESID 72 (S): N 116.165 116.165 113.228 2.937 RESID 72 (S): HA 4.241 4.241 4.047 0.194 RESID 72 (S): C 174.567 174.567 175.713 -1.146 RESID 72 (S): CA 59.031 59.031 61.755 -2.724 RESID 72 (S): CB 64.040 64.040 63.387 0.653 RESID 72 (S): H 7.964 7.964 8.217 -0.253 RESID 73 (D): N 122.440 122.440 123.094 -0.654 RESID 73 (D): HA 4.534 4.534 4.441 0.093 RESID 73 (D): C 176.882 176.882 178.857 -1.975 RESID 73 (D): CA 54.443 54.443 57.487 -3.045 RESID 73 (D): CB 41.336 41.336 40.302 1.034 RESID 73 (D): H 8.392 8.392 8.647 -0.255 RESID 74 (K): N 123.270 123.270 121.067 2.203 RESID 74 (K): HA 4.093 4.093 4.226 -0.133 RESID 74 (K): C 177.608 177.608 178.710 -1.102 RESID 74 (K): CA 57.465 57.465 58.971 -1.506 RESID 74 (K): CB 32.146 32.146 32.274 -0.128 RESID 74 (K): H 8.317 8.317 7.636 0.681 RESID 75 (S): N 116.557 116.557 115.618 0.939 RESID 75 (S): HA 4.197 4.197 4.234 -0.037 RESID 75 (S): C 175.988 175.988 176.691 -0.703 RESID 75 (S): CA 60.434 60.434 61.533 -1.099 RESID 75 (S): CB 63.172 63.172 62.685 0.487 RESID 75 (S): H 8.387 8.387 7.833 0.554 RESID 76 (L): N 123.910 123.910 121.414 2.496 RESID 76 (L): HA 4.170 4.170 3.855 0.315 RESID 76 (L): C 178.083 178.083 179.050 -0.967 RESID 76 (L): CA 56.492 56.492 58.123 -1.631 RESID 76 (L): CB 41.697 41.697 41.494 0.203 RESID 76 (L): H 8.059 8.059 7.816 0.243 RESID 77 (H): N 120.620 120.620 118.435 2.185 RESID 77 (H): HA 4.288 4.288 4.253 0.035 RESID 77 (H): C 177.667 177.667 178.279 -0.612 RESID 77 (H): CA 58.422 58.422 60.142 -1.720 RESID 77 (H): CB 30.264 30.264 29.696 0.568 RESID 77 (H): H 7.936 7.936 7.758 0.178 RESID 78 (V): N 121.774 121.774 120.043 1.731 RESID 78 (V): HA 3.677 3.677 3.713 -0.036 RESID 78 (V): CA 65.606 65.606 66.565 -0.959 RESID 78 (V): CB 31.864 31.864 31.426 0.438 RESID 78 (V): H 7.916 7.916 8.258 -0.342 RESID 79 (M): N 119.660 119.660 118.172 1.488 RESID 79 (M): HA 3.925 3.925 4.139 -0.214 RESID 79 (M): C 177.077 177.077 178.845 -1.768 RESID 79 (M): CA 58.862 58.862 57.725 1.137 RESID 79 (M): CB 32.852 32.852 31.012 1.840 RESID 79 (M): H 8.149 8.149 8.615 -0.466 RESID 80 (N): N 117.337 117.337 118.302 -0.965 RESID 80 (N): HA 4.138 4.138 4.696 -0.558 RESID 80 (N): C 178.133 178.133 177.760 0.373 RESID 80 (N): CA 57.039 57.039 56.447 0.592 RESID 80 (N): CB 38.996 38.996 38.362 0.633 RESID 80 (N): H 8.202 8.202 8.689 -0.487 RESID 81 (T): N 115.517 115.517 118.036 -2.519 RESID 81 (T): HA 3.896 3.896 4.074 -0.178 RESID 81 (T): C 175.186 175.186 176.906 -1.720 RESID 81 (T): CA 66.221 66.221 67.152 -0.931 RESID 81 (T): CB 69.087 69.087 68.784 0.302 RESID 81 (T): H 7.944 7.944 7.987 -0.043 RESID 82 (L): N 119.074 119.074 120.016 -0.942 RESID 82 (L): HA 3.981 3.981 4.112 -0.131 RESID 82 (L): C 177.583 177.583 177.805 -0.222 RESID 82 (L): CA 56.540 56.540 57.487 -0.947 RESID 82 (L): CB 41.793 41.793 41.929 -0.136 RESID 82 (L): H 7.547 7.547 7.544 0.003 RESID 83 (I): N 118.085 118.085 115.911 2.174 RESID 83 (I): HA 3.843 3.843 3.282 0.561 RESID 83 (I): C 176.413 176.413 177.303 -0.890 RESID 83 (I): CA 62.727 62.727 63.264 -0.537 RESID 83 (I): CB 37.698 37.698 38.167 -0.469 RESID 83 (I): H 7.409 7.409 7.469 -0.060 RESID 84 (H): N 116.152 116.152 115.561 0.591 RESID 84 (H): HA 4.595 4.595 4.377 0.218 RESID 84 (H): C 175.707 175.707 175.481 0.226 RESID 84 (H): CA 58.628 58.628 58.312 0.316 RESID 84 (H): CB 31.403 31.403 30.529 0.874 RESID 84 (H): H 7.194 7.194 7.941 -0.747 RESID 85 (D): N 122.322 122.322 119.777 2.545 RESID 85 (D): HA 4.534 4.534 4.779 -0.245 RESID 85 (D): C 175.580 175.580 176.713 -1.133 RESID 85 (D): CA 53.345 53.345 52.973 0.372 RESID 85 (D): CB 41.118 41.118 41.231 -0.113 RESID 85 (D): H 8.505 8.505 7.770 0.735 RESID 86 (Q): N 122.783 122.783 126.537 -3.754 RESID 86 (Q): HA 3.963 3.963 4.144 -0.180 RESID 86 (Q): C 178.581 178.581 177.905 0.676 RESID 86 (Q): CA 57.954 57.954 58.996 -1.042 RESID 86 (Q): CB 28.894 28.894 28.755 0.139 RESID 86 (Q): H 8.803 8.803 8.630 0.173 RESID 87 (E): N 121.794 121.794 120.976 0.818 RESID 87 (E): HA 4.013 4.013 4.048 -0.035 RESID 87 (E): C 178.290 178.290 178.963 -0.673 RESID 87 (E): CA 59.038 59.038 59.295 -0.257 RESID 87 (E): CB 28.980 28.980 28.981 -0.001 RESID 87 (E): H 8.072 8.072 8.164 -0.092 RESID 88 (K): N 119.345 119.345 119.393 -0.048 RESID 88 (K): HA 3.755 3.755 4.115 -0.360 RESID 88 (K): C 180.040 180.040 178.447 1.593 RESID 88 (K): CA 59.411 59.411 59.017 0.394 RESID 88 (K): CB 32.007 32.007 31.905 0.102 RESID 88 (K): H 7.588 7.588 8.533 -0.945 RESID 89 (A): N 123.933 123.933 121.724 2.209 RESID 89 (A): HA 3.739 3.739 4.161 -0.422 RESID 89 (A): C 177.457 177.457 179.442 -1.985 RESID 89 (A): CA 55.970 55.970 55.363 0.607 RESID 89 (A): CB 18.656 18.656 18.355 0.301 RESID 89 (A): H 8.500 8.500 7.696 0.804 RESID 90 (K): N 119.244 119.244 119.876 -0.632 RESID 90 (K): HA 4.044 4.044 3.955 0.089 RESID 90 (K): C 177.774 177.774 178.311 -0.537 RESID 90 (K): CA 59.078 59.078 59.427 -0.349 RESID 90 (K): CB 30.241 30.241 32.621 -2.380 RESID 90 (K): H 6.845 6.845 7.739 -0.894 RESID 91 (I): N 117.718 117.718 119.838 -2.120 RESID 91 (I): HA 3.398 3.398 3.683 -0.285 RESID 91 (I): C 177.670 177.670 177.159 0.511 RESID 91 (I): CA 63.998 63.998 64.447 -0.449 RESID 91 (I): CB 37.801 37.801 36.873 0.928 RESID 91 (I): H 7.293 7.293 7.731 -0.438 RESID 92 (Y): N 121.868 121.868 121.690 0.178 RESID 92 (Y): HA 4.123 4.123 4.073 0.050 RESID 92 (Y): C 178.781 178.781 177.693 1.088 RESID 92 (Y): CA 61.642 61.642 62.444 -0.802 RESID 92 (Y): CB 39.221 39.221 38.570 0.651 RESID 92 (Y): H 8.016 8.016 7.783 0.233 RESID 93 (M): N 118.984 118.984 118.806 0.178 RESID 93 (M): HA 3.952 3.952 4.074 -0.122 RESID 93 (M): C 179.925 179.925 178.517 1.408 RESID 93 (M): CA 57.589 57.589 59.681 -2.092 RESID 93 (M): CB 30.752 30.752 32.705 -1.953 RESID 93 (M): H 8.464 8.464 8.059 0.405 RESID 94 (L): N 125.441 125.441 120.106 5.335 RESID 94 (L): HA 3.870 3.870 3.830 0.040 RESID 94 (L): C 177.937 177.937 179.378 -1.441 RESID 94 (L): CA 58.761 58.761 57.885 0.876 RESID 94 (L): CB 41.762 41.762 41.098 0.664 RESID 94 (L): H 8.927 8.927 8.654 0.273 RESID 95 (N): N 119.066 119.066 117.865 1.201 RESID 95 (N): HA 4.262 4.262 4.408 -0.146 RESID 95 (N): CA 56.273 56.273 56.061 0.212 RESID 95 (N): CB 37.605 37.605 38.307 -0.702 RESID 95 (N): H 8.691 8.691 8.091 0.600 RESID 96 (F): HA 4.665 4.665 4.633 0.032 RESID 96 (F): CA 62.071 62.071 61.081 0.990 RESID 96 (F): H 8.317 8.317 8.092 0.225 RESID 97 (T): N 118.178 118.178 117.002 1.176 RESID 97 (T): HA 3.338 3.338 3.797 -0.459 RESID 97 (T): C 176.074 176.074 176.716 -0.642 RESID 97 (T): CA 67.986 67.986 67.309 0.677 RESID 97 (T): H 8.214 8.214 9.041 -0.827 RESID 98 (M): N 120.097 120.097 121.325 -1.228 RESID 98 (M): HA 4.403 4.403 4.332 0.071 RESID 98 (M): C 178.696 178.696 177.433 1.263 RESID 98 (M): CA 57.029 57.029 59.477 -2.448 RESID 98 (M): CB 29.898 29.898 32.447 -2.549 RESID 98 (M): H 8.885 8.885 8.181 0.704 RESID 99 (S): N 114.959 114.959 116.063 -1.104 RESID 99 (S): HA 4.199 4.199 4.111 0.088 RESID 99 (S): C 176.565 176.565 176.648 -0.083 RESID 99 (S): CA 61.965 61.965 60.985 0.980 RESID 99 (S): CB 62.565 62.565 63.040 -0.475 RESID 99 (S): H 7.515 7.515 7.723 -0.208 RESID 100 (L): N 125.380 125.380 124.205 1.175 RESID 100 (L): HA 3.776 3.776 3.832 -0.056 RESID 100 (L): C 177.689 177.689 178.197 -0.508 RESID 100 (L): CA 58.057 58.057 57.569 0.488 RESID 100 (L): CB 41.550 41.550 41.410 0.140 RESID 100 (L): H 7.400 7.400 8.425 -1.025 RESID 101 (Y): N 120.597 120.597 119.936 0.661 RESID 101 (Y): HA 4.116 4.116 4.106 0.010 RESID 101 (Y): C 176.825 176.825 177.131 -0.306 RESID 101 (Y): CA 61.888 61.888 62.394 -0.506 RESID 101 (Y): CB 38.993 38.993 38.502 0.491 RESID 101 (Y): H 8.880 8.880 8.213 0.667 RESID 102 (N): N 116.869 116.869 116.786 0.083 RESID 102 (N): HA 4.166 4.166 4.320 -0.154 RESID 102 (N): C 179.089 179.089 177.984 1.105 RESID 102 (N): CA 56.212 56.212 56.144 0.068 RESID 102 (N): CB 37.734 37.734 37.809 -0.075 RESID 102 (N): H 8.543 8.543 8.056 0.487 RESID 103 (E): N 121.259 121.259 120.231 1.028 RESID 103 (E): HA 3.986 3.986 3.936 0.050 RESID 103 (E): C 179.968 179.968 178.647 1.321 RESID 103 (E): CA 59.517 59.517 59.213 0.304 RESID 103 (E): CB 29.550 29.550 29.415 0.135 RESID 103 (E): H 7.872 7.872 8.289 -0.417 RESID 104 (K): N 120.268 120.268 120.951 -0.683 RESID 104 (K): HA 4.046 4.046 4.171 -0.125 RESID 104 (K): C 178.355 178.355 178.759 -0.404 RESID 104 (K): CA 56.735 56.735 59.193 -2.458 RESID 104 (K): CB 29.113 29.113 32.283 -3.170 RESID 104 (K): H 8.384 8.384 7.779 0.605 RESID 105 (L): N 121.622 121.622 119.183 2.439 RESID 105 (L): HA 3.741 3.741 3.641 0.100 RESID 105 (L): C 180.552 180.552 178.809 1.743 RESID 105 (L): CA 58.172 58.172 57.714 0.458 RESID 105 (L): CB 41.030 41.030 41.473 -0.443 RESID 105 (L): H 8.400 8.400 7.717 0.683 RESID 106 (K): N 119.498 119.498 118.308 1.190 RESID 106 (K): HA 3.914 3.914 3.849 0.065 RESID 106 (K): C 178.419 178.419 178.982 -0.563 RESID 106 (K): CA 59.383 59.383 60.008 -0.625 RESID 106 (K): CB 31.808 31.808 31.947 -0.139 RESID 106 (K): H 7.067 7.067 7.509 -0.442 RESID 107 (Q): N 121.405 121.405 119.001 2.404 RESID 107 (Q): HA 3.851 3.851 3.980 -0.129 RESID 107 (Q): C 177.935 177.935 178.922 -0.987 RESID 107 (Q): CA 58.481 58.481 58.775 -0.294 RESID 107 (Q): CB 26.798 26.798 28.527 -1.729 RESID 107 (Q): H 7.460 7.460 7.761 -0.301 RESID 108 (L): N 119.561 119.561 118.979 0.582 RESID 108 (L): HA 3.801 3.801 3.908 -0.107 RESID 108 (L): C 179.195 179.195 178.270 0.925 RESID 108 (L): CA 58.393 58.393 57.475 0.918 RESID 108 (L): CB 41.266 41.266 41.732 -0.466 RESID 108 (L): H 8.208 8.208 7.777 0.431 RESID 109 (K): N 118.535 118.535 116.999 1.536 RESID 109 (K): HA 4.252 4.252 4.206 0.046 RESID 109 (K): C 177.726 177.726 178.166 -0.440 RESID 109 (K): CA 58.730 58.730 58.912 -0.182 RESID 109 (K): CB 32.410 32.410 32.803 -0.393 RESID 109 (K): H 7.168 7.168 7.598 -0.430 RESID 110 (D): N 117.463 117.463 117.009 0.454 RESID 110 (D): HA 4.605 4.605 4.613 -0.008 RESID 110 (D): C 177.360 177.360 176.822 0.538 RESID 110 (D): CA 55.896 55.896 54.998 0.898 RESID 110 (D): CB 42.577 42.577 41.598 0.979 RESID 110 (D): H 7.861 7.861 8.414 -0.553 RESID 111 (G): N 113.059 113.059 108.476 4.583 RESID 111 (G): CA 42.052 42.052 42.826 -0.774 RESID 111 (G): H 8.479 8.479 7.835 0.644 RESID 112 (P): HA 4.463 4.463 3.967 0.496 RESID 112 (P): C 175.090 175.090 175.776 -0.686 RESID 112 (P): CA 61.364 61.364 62.131 -0.767 RESID 112 (P): CB 34.850 34.850 32.631 2.219 RESID 113 (W): N 123.164 123.164 121.507 1.657 RESID 113 (W): HA 4.710 4.710 4.769 -0.059 RESID 113 (W): C 174.605 174.605 175.469 -0.864 RESID 113 (W): CA 57.905 57.905 57.166 0.739 RESID 113 (W): CB 27.293 27.293 30.197 -2.904 RESID 113 (W): H 8.687 8.687 8.264 0.423 RESID 114 (D): N 121.356 121.356 122.089 -0.733 RESID 114 (D): HA 4.861 4.861 4.873 -0.012 RESID 114 (D): CA 52.249 52.249 52.333 -0.084 RESID 114 (D): CB 43.141 43.141 44.334 -1.192 RESID 114 (D): H 6.985 6.985 8.229 -1.244 RESID 115 (V): N 118.649 118.649 119.942 -1.293 RESID 115 (V): HA 3.842 3.842 3.867 -0.025 RESID 115 (V): C 177.739 177.739 177.492 0.247 RESID 115 (V): CA 65.569 65.569 65.450 0.119 RESID 115 (V): CB 31.677 31.677 32.206 -0.529 RESID 115 (V): H 8.206 8.206 8.400 -0.195 RESID 116 (M): N 120.401 120.401 117.714 2.687 RESID 116 (M): HA 4.303 4.303 4.225 0.078 RESID 116 (M): C 179.269 179.269 178.262 1.007 RESID 116 (M): CA 57.634 57.634 58.952 -1.318 RESID 116 (M): CB 30.414 30.414 31.961 -1.547 RESID 116 (M): H 7.642 7.642 8.151 -0.509 RESID 117 (L): N 125.503 125.503 119.464 6.039 RESID 117 (L): HA 4.245 4.245 4.157 0.088 RESID 117 (L): C 178.445 178.445 179.313 -0.868 RESID 117 (L): CA 58.200 58.200 58.275 -0.075 RESID 117 (L): CB 40.089 40.089 40.886 -0.797 RESID 117 (L): H 8.157 8.157 7.683 0.474 RESID 118 (K): N 119.052 119.052 119.170 -0.118 RESID 118 (K): HA 3.805 3.805 3.968 -0.163 RESID 118 (K): C 178.251 178.251 179.457 -1.206 RESID 118 (K): CA 60.526 60.526 60.154 0.372 RESID 118 (K): CB 32.128 32.128 32.176 -0.048 RESID 118 (K): H 7.400 7.400 7.498 -0.098 RESID 119 (R): N 117.999 117.999 119.022 -1.023 RESID 119 (R): HA 4.220 4.220 4.303 -0.083 RESID 119 (R): C 180.441 180.441 179.154 1.287 RESID 119 (R): CA 59.817 59.817 59.676 0.141 RESID 119 (R): CB 30.085 30.085 30.259 -0.174 RESID 119 (R): H 8.265 8.265 8.030 0.235 RESID 120 (S): N 118.073 118.073 115.770 2.303 RESID 120 (S): HA 4.182 4.182 4.373 -0.191 RESID 120 (S): C 176.215 176.215 176.439 -0.224 RESID 120 (S): CA 62.817 62.817 62.148 0.669 RESID 120 (S): CB 63.550 63.550 62.939 0.611 RESID 120 (S): H 8.633 8.633 7.958 0.675 RESID 121 (L): N 125.029 125.029 122.936 2.093 RESID 121 (L): HA 4.219 4.219 4.037 0.182 RESID 121 (L): C 179.679 179.679 178.815 0.864 RESID 121 (L): CA 58.849 58.849 57.837 1.012 RESID 121 (L): CB 40.774 40.774 41.379 -0.605 RESID 121 (L): H 8.313 8.313 7.980 0.333 RESID 122 (W): N 120.217 120.217 119.325 0.892 RESID 122 (W): HA 4.340 4.340 4.422 -0.082 RESID 122 (W): C 177.527 177.527 178.802 -1.275 RESID 122 (W): CA 61.758 61.758 61.201 0.557 RESID 122 (W): CB 29.648 29.648 29.084 0.564 RESID 122 (W): H 7.928 7.928 7.880 0.048 RESID 123 (C): N 119.669 119.669 118.985 0.684 RESID 123 (C): HA 4.207 4.207 4.431 -0.224 RESID 123 (C): C 177.057 177.057 177.162 -0.105 RESID 123 (C): CA 62.600 62.600 62.613 -0.013 RESID 123 (C): CB 25.899 25.899 26.389 -0.490 RESID 123 (C): H 8.273 8.273 8.225 0.048 RESID 124 (C): N 116.898 116.898 119.899 -3.001 RESID 124 (C): HA 3.848 3.848 4.094 -0.246 RESID 124 (C): C 175.759 175.759 176.870 -1.111 RESID 124 (C): CA 65.653 65.653 65.218 0.436 RESID 124 (C): CB 27.517 27.517 27.501 0.016 RESID 124 (C): H 8.122 8.122 8.661 -0.539 RESID 125 (I): N 120.498 120.498 120.518 -0.020 RESID 125 (I): HA 3.588 3.588 3.799 -0.211 RESID 125 (I): C 179.337 179.337 177.767 1.570 RESID 125 (I): CA 67.594 67.594 65.824 1.770 RESID 125 (I): CB 37.679 37.679 37.591 0.088 RESID 125 (I): H 8.092 8.092 8.147 -0.055 RESID 126 (D): N 125.084 125.084 121.432 3.652 RESID 126 (D): HA 4.617 4.617 4.488 0.129 RESID 126 (D): C 178.299 178.299 179.115 -0.816 RESID 126 (D): CA 59.004 59.004 57.267 1.737 RESID 126 (D): CB 40.296 40.296 40.195 0.101 RESID 126 (D): H 9.049 9.049 7.936 1.113 RESID 127 (L): N 122.591 122.591 120.133 2.458 RESID 127 (L): HA 3.867 3.867 3.779 0.088 RESID 127 (L): C 179.655 179.655 178.928 0.727 RESID 127 (L): CA 58.661 58.661 58.001 0.660 RESID 127 (L): CB 42.194 42.194 41.523 0.671 RESID 127 (L): H 8.888 8.888 7.786 1.102 RESID 128 (F): N 117.498 117.498 118.096 -0.598 RESID 128 (F): HA 4.322 4.322 4.187 0.135 RESID 128 (F): C 178.533 178.533 178.086 0.447 RESID 128 (F): CA 60.932 60.932 61.916 -0.984 RESID 128 (F): CB 39.053 39.053 38.434 0.620 RESID 128 (F): H 8.947 8.947 7.900 1.047 RESID 129 (S): N 115.398 115.398 115.886 -0.488 RESID 129 (S): HA 4.046 4.046 4.304 -0.258 RESID 129 (S): C 175.168 175.168 176.904 -1.736 RESID 129 (S): CA 63.015 63.015 61.544 1.471 RESID 129 (S): H 8.578 8.578 9.068 -0.490 RESID 130 (C): N 125.556 125.556 122.113 3.443 RESID 130 (C): HA 4.109 4.109 4.329 -0.220 RESID 130 (C): C 175.294 175.294 176.534 -1.240 RESID 130 (C): CA 61.438 61.438 62.486 -1.048 RESID 130 (C): CB 27.050 27.050 27.312 -0.263 RESID 130 (C): H 8.289 8.289 8.153 0.136 RESID 131 (I): N 120.232 120.232 121.519 -1.287 RESID 131 (I): HA 4.033 4.033 4.174 -0.141 RESID 131 (I): C 177.297 177.297 178.657 -1.360 RESID 131 (I): CA 64.652 64.652 65.632 -0.980 RESID 131 (I): CB 39.102 39.102 38.029 1.073 RESID 131 (I): H 7.943 7.943 7.811 0.132 RESID 132 (L): N 116.422 116.422 120.598 -4.176 RESID 132 (L): HA 3.845 3.845 4.067 -0.222 RESID 132 (L): C 177.816 177.816 178.547 -0.731 RESID 132 (L): CA 57.078 57.078 58.195 -1.117 RESID 132 (L): CB 42.213 42.213 41.645 0.568 RESID 132 (L): H 7.846 7.846 8.377 -0.531 RESID 133 (H): N 116.929 116.929 118.459 -1.530 RESID 133 (H): HA 4.139 4.139 4.302 -0.163 RESID 133 (H): C 178.669 178.669 177.666 1.003 RESID 133 (H): CA 59.736 59.736 60.008 -0.272 RESID 133 (H): CB 33.152 33.152 30.373 2.779 RESID 133 (H): H 7.822 7.822 8.199 -0.377 RESID 134 (L): N 116.898 116.898 119.752 -2.854 RESID 134 (L): HA 3.733 3.733 4.183 -0.450 RESID 134 (L): C 179.402 179.402 178.922 0.480 RESID 134 (L): CA 57.227 57.227 57.707 -0.480 RESID 134 (L): CB 39.539 39.539 42.187 -2.648 RESID 134 (L): H 8.688 8.688 7.976 0.712 RESID 135 (W): N 115.602 115.602 117.728 -2.126 RESID 135 (W): HA 5.008 5.008 4.629 0.379 RESID 135 (W): C 175.022 175.022 177.958 -2.936 RESID 135 (W): CA 59.426 59.426 58.119 1.307 RESID 135 (W): CB 27.085 27.085 28.900 -1.815 RESID 135 (W): H 7.638 7.638 8.658 -1.020 RESID 136 (K): N 119.721 119.721 123.075 -3.354 RESID 136 (K): HA 3.816 3.816 4.032 -0.216 RESID 136 (K): C 178.279 178.279 178.422 -0.143 RESID 136 (K): CA 60.193 60.193 59.223 0.970 RESID 136 (K): CB 33.057 33.057 31.758 1.299 RESID 136 (K): H 6.538 6.538 8.246 -1.708 RESID 137 (E): N 115.407 115.407 116.218 -0.811 RESID 137 (E): HA 4.167 4.167 4.148 0.019 RESID 137 (E): C 176.700 176.700 177.300 -0.600 RESID 137 (E): CA 57.850 57.850 58.619 -0.769 RESID 137 (E): CB 29.160 29.160 29.087 0.073 RESID 137 (E): H 8.596 8.596 8.256 0.340 RESID 138 (N): N 116.669 116.669 116.511 0.158 RESID 138 (N): HA 4.906 4.906 4.845 0.061 RESID 138 (N): C 173.481 173.481 174.889 -1.408 RESID 138 (N): CA 52.814 52.814 53.901 -1.087 RESID 138 (N): CB 40.837 40.837 39.726 1.111 RESID 138 (N): H 8.343 8.343 8.237 0.106 RESID 139 (I): N 120.703 120.703 120.890 -0.187 RESID 139 (I): HA 4.344 4.344 4.246 0.098 RESID 139 (I): C 175.241 175.241 175.697 -0.456 RESID 139 (I): CA 60.792 60.792 58.568 2.224 RESID 139 (I): CB 40.274 40.274 38.700 1.574 RESID 139 (I): H 7.167 7.167 7.594 -0.427 RESID 140 (S): N 123.284 123.284 120.592 2.692 RESID 140 (S): HA 4.345 4.345 4.543 -0.198 RESID 140 (S): CA 58.095 58.095 57.516 0.579 RESID 140 (S): CB 65.370 65.370 64.301 1.069 RESID 140 (S): H 8.727 8.727 8.599 0.128 RESID 142 (T): N 113.868 113.868 115.125 -1.257 RESID 142 (T): HA 3.976 3.976 4.198 -0.222 RESID 142 (T): C 177.559 177.559 176.743 0.816 RESID 142 (T): CA 66.007 66.007 65.242 0.765 RESID 142 (T): CB 68.530 68.530 68.307 0.223 RESID 142 (T): H 8.243 8.243 8.016 0.227 RESID 143 (S): N 120.786 120.786 116.744 4.042 RESID 143 (S): C 175.844 175.844 176.569 -0.725 RESID 143 (S): CA 62.102 62.102 61.733 0.369 RESID 143 (S): CB 63.086 63.086 62.729 0.357 RESID 143 (S): H 7.915 7.915 8.158 -0.243 RESID 144 (T): N 120.946 120.946 117.579 3.367 RESID 144 (T): HA 4.299 4.299 4.011 0.288 RESID 144 (T): C 175.874 175.874 175.957 -0.083 RESID 144 (T): CA 67.487 67.487 66.779 0.708 RESID 144 (T): CB 68.485 68.485 68.737 -0.252 RESID 144 (T): H 8.746 8.746 8.414 0.332 RESID 145 (N): N 120.069 120.069 119.666 0.403 RESID 145 (N): HA 4.308 4.308 4.401 -0.093 RESID 145 (N): C 177.917 177.917 177.464 0.453 RESID 145 (N): CA 56.337 56.337 56.832 -0.495 RESID 145 (N): CB 38.100 38.100 38.590 -0.490 RESID 145 (N): H 7.940 7.940 7.832 0.108 RESID 146 (S): N 116.905 116.905 116.675 0.230 RESID 146 (S): HA 3.936 3.936 4.138 -0.202 RESID 146 (S): C 176.963 176.963 176.624 0.339 RESID 146 (S): CA 61.997 61.997 61.584 0.413 RESID 146 (S): CB 62.879 62.879 63.179 -0.300 RESID 146 (S): H 7.951 7.951 7.810 0.141 RESID 147 (L): N 123.253 123.253 122.680 0.573 RESID 147 (L): HA 3.875 3.875 3.980 -0.105 RESID 147 (L): C 178.726 178.726 178.348 0.378 RESID 147 (L): CA 58.580 58.580 57.561 1.019 RESID 147 (L): CB 40.860 40.860 41.798 -0.938 RESID 147 (L): H 8.168 8.168 7.633 0.535 RESID 148 (Q): N 118.212 118.212 118.360 -0.148 RESID 148 (Q): HA 3.817 3.817 3.965 -0.148 RESID 148 (Q): C 179.686 179.686 178.690 0.996 RESID 148 (Q): CA 59.243 59.243 58.778 0.465 RESID 148 (Q): CB 27.720 27.720 28.060 -0.340 RESID 148 (Q): H 8.295 8.295 8.747 -0.452 RESID 149 (K): N 120.770 120.770 120.275 0.495 RESID 149 (K): HA 3.901 3.901 3.960 -0.059 RESID 149 (K): C 178.006 178.006 179.061 -1.055 RESID 149 (K): CA 59.532 59.532 59.575 -0.043 RESID 149 (K): CB 31.892 31.892 32.194 -0.302 RESID 149 (K): H 7.955 7.955 8.055 -0.100 RESID 150 (R): N 119.244 119.244 119.324 -0.080 RESID 150 (R): HA 3.840 3.840 3.967 -0.127 RESID 150 (R): C 178.858 178.858 178.806 0.052 RESID 150 (R): CA 59.371 59.371 59.194 0.177 RESID 150 (R): CB 28.804 28.804 29.863 -1.059 RESID 150 (R): H 7.020 7.020 7.554 -0.534 RESID 151 (I): N 121.183 121.183 119.674 1.509 RESID 151 (I): HA 3.359 3.359 3.716 -0.357 RESID 151 (I): C 177.327 177.327 177.725 -0.398 RESID 151 (I): CA 67.196 67.196 62.686 4.510 RESID 151 (I): CB 38.272 38.272 36.476 1.796 RESID 151 (I): H 7.574 7.574 7.735 -0.161 RESID 152 (K): N 119.521 119.521 121.150 -1.629 RESID 152 (K): HA 3.773 3.773 3.889 -0.116 RESID 152 (K): C 178.016 178.016 178.781 -0.765 RESID 152 (K): CA 59.830 59.830 60.104 -0.274 RESID 152 (K): CB 31.581 31.581 32.261 -0.680 RESID 152 (K): H 7.629 7.629 7.734 -0.105 RESID 153 (Y): N 120.178 120.178 120.474 -0.296 RESID 153 (Y): HA 4.072 4.072 4.142 -0.070 RESID 153 (Y): C 178.195 178.195 178.041 0.154 RESID 153 (Y): CA 61.316 61.316 61.689 -0.373 RESID 153 (Y): CB 37.273 37.273 38.532 -1.259 RESID 153 (Y): H 8.407 8.407 7.821 0.586 RESID 154 (C): N 117.013 117.013 117.976 -0.963 RESID 154 (C): HA 4.072 4.072 4.227 -0.155 RESID 154 (C): C 176.827 176.827 177.156 -0.329 RESID 154 (C): CA 65.780 65.780 63.782 1.998 RESID 154 (C): CB 28.160 28.160 27.559 0.601 RESID 154 (C): H 8.291 8.291 7.937 0.354 RESID 155 (K): N 118.753 118.753 121.291 -2.538 RESID 155 (K): HA 3.671 3.671 3.886 -0.215 RESID 155 (K): C 179.904 179.904 178.683 1.221 RESID 155 (K): CA 60.484 60.484 59.543 0.941 RESID 155 (K): CB 31.943 31.943 32.287 -0.344 RESID 155 (K): H 7.934 7.934 8.323 -0.389 RESID 156 (I): N 123.873 123.873 120.681 3.192 RESID 156 (I): HA 3.584 3.584 3.594 -0.010 RESID 156 (I): C 179.501 179.501 177.821 1.680 RESID 156 (I): CA 65.240 65.240 65.529 -0.289 RESID 156 (I): CB 37.642 37.642 37.944 -0.302 RESID 156 (I): H 8.314 8.314 8.590 -0.276 RESID 157 (Y): N 121.132 121.132 119.907 1.225 RESID 157 (Y): HA 4.165 4.165 3.945 0.220 RESID 157 (Y): C 178.558 178.558 177.352 1.206 RESID 157 (Y): CA 62.110 62.110 61.831 0.279 RESID 157 (Y): H 8.442 8.442 7.580 0.862 RESID 158 (L): N 120.964 120.964 120.077 0.887 RESID 158 (L): HA 3.912 3.912 3.793 0.119 RESID 158 (L): C 180.130 180.130 178.543 1.587 RESID 158 (L): CA 58.686 58.686 57.511 1.175 RESID 158 (L): CB 41.730 41.730 41.562 0.168 RESID 158 (L): H 8.469 8.469 7.775 0.694 RESID 159 (S): N 116.653 116.653 114.972 1.681 RESID 159 (S): HA 4.246 4.246 4.020 0.226 RESID 159 (S): CA 61.460 61.460 61.989 -0.529 RESID 159 (S): CB 62.849 62.849 62.787 0.062 RESID 159 (S): H 7.758 7.758 8.429 -0.671 RESID 160 (K): CA 57.373 57.373 59.028 -1.655 RESID 160 (K): CB 29.832 29.832 32.001 -2.169 RESID 160 (K): H 8.425 8.425 7.714 0.711 RESID 161 (L): N 121.686 121.686 118.671 3.015 RESID 161 (L): HA 4.163 4.163 3.892 0.271 RESID 161 (L): C 180.224 180.224 179.213 1.011 RESID 161 (L): CA 57.584 57.584 57.273 0.311 RESID 161 (L): CB 41.462 41.462 40.942 0.520 RESID 161 (L): H 8.323 8.323 7.577 0.746 RESID 162 (A): N 123.102 123.102 121.245 1.857 RESID 162 (A): HA 4.130 4.130 4.092 0.038 RESID 162 (A): C 179.487 179.487 179.219 0.268 RESID 162 (A): CA 54.744 54.744 54.582 0.162 RESID 162 (A): CB 18.403 18.403 18.518 -0.115 RESID 162 (A): H 7.978 7.978 7.495 0.483 RESID 163 (K): N 116.069 116.069 116.698 -0.629 RESID 163 (K): HA 4.223 4.223 4.229 -0.006 RESID 163 (K): C 176.987 176.987 177.013 -0.026 RESID 163 (K): CA 56.606 56.606 56.510 0.097 RESID 163 (K): CB 33.206 33.206 32.844 0.362 RESID 163 (K): H 7.697 7.697 7.633 0.064 RESID 164 (G): N 108.540 108.540 106.200 2.340 RESID 164 (G): C 174.721 174.721 174.530 0.191 RESID 164 (G): CA 45.791 45.791 45.148 0.643 RESID 164 (G): H 7.772 7.772 7.378 0.394 RESID 165 (E): N 119.886 119.886 120.190 -0.304 RESID 165 (E): HA 4.050 4.050 4.414 -0.364 RESID 165 (E): C 176.027 176.027 175.358 0.669 RESID 165 (E): CA 56.853 56.853 54.709 2.144 RESID 165 (E): CB 30.338 30.338 31.021 -0.683 RESID 165 (E): H 8.065 8.065 7.781 0.284 RESID 166 (I): N 117.926 117.926 119.884 -1.958 RESID 166 (I): HA 3.902 3.902 3.918 -0.016 RESID 166 (I): C 174.138 174.138 176.743 -2.605 RESID 166 (I): CA 60.455 60.455 58.653 1.802 RESID 166 (I): CB 40.202 40.202 38.852 1.350 RESID 166 (I): H 7.282 7.282 8.145 -0.863 N HA C CA CB H RESID 3 (S): 1.248 0.042 0.359 -0.692 0.293 -0.558 RESID 4 (N): 1.377 -0.074 -0.803 -0.221 0.559 -0.017 RESID 5 (A): 0.058 -0.534 -0.877 0.871 -0.513 0.978 RESID 6 (A): -3.900 -0.187 1.045 0.274 -0.306 0.107 RESID 7 (R): 2.299 -0.195 0.662 1.078 -0.494 -0.408 RESID 8 (V): 2.614 -0.434 0.038 0.791 0.021 0.375 RESID 9 (V): -0.300 -0.287 -0.474 0.371 0.799 0.379 RESID 10 (A): 0.558 -0.121 1.098 0.028 -0.521 -0.048 RESID 11 (T): 3.051 -0.273 -0.638 0.238 -0.224 -0.059 RESID 12 (A): 1.085 0.212 0.149 0.531 1.002 0.023 RESID 13 (K): -1.501 ----- 0.903 -0.878 -0.736 0.281 RESID 14 (D): 1.792 -0.118 0.737 0.438 -0.639 -0.037 RESID 15 (F): 1.462 0.129 0.265 0.886 -1.205 -0.458 RESID 16 (D): 1.715 -0.451 1.127 1.082 1.074 0.158 RESID 17 (K): -0.773 -0.048 0.475 0.180 0.029 0.053 RESID 18 (V): -6.602 0.499 -0.282 -2.146 -0.852 -0.346 RESID 19 (G): 2.122 ----- 0.223 0.579 ----- 0.134 RESID 20 (L): 3.857 -0.234 0.541 -0.575 0.408 0.129 RESID 21 (G): -2.314 ----- 0.130 -0.284 ----- 0.051 RESID 22 (I): -0.350 0.111 -1.017 -1.644 -0.934 0.605 RESID 23 (I): 0.730 -0.174 0.197 1.113 -0.020 -0.869 RESID 24 (G): -5.669 ----- -0.281 0.601 ----- -0.534 RESID 25 (Y): 0.543 0.103 -1.088 0.379 -0.308 -0.229 RESID 26 (Y): -2.891 -0.073 1.270 2.389 -1.381 -0.268 RESID 27 (L): -0.096 0.323 ----- 0.225 1.628 -0.386 RESID 28 (Q): -0.379 -0.187 -1.282 0.017 1.322 -0.096 RESID 29 (L): 2.399 0.248 ----- 1.085 0.709 0.584 RESID 30 (Y): -0.728 ----- -1.416 -1.616 0.792 0.572 RESID 31 (A): -0.606 -0.487 -0.149 0.394 0.147 0.363 RESID 32 (V): -1.820 -0.214 ----- 1.857 -0.771 0.445 RESID 33 (E): -0.877 0.190 0.871 0.567 ----- -0.206 RESID 34 (L): -0.178 -0.139 2.268 0.062 -0.101 0.721 RESID 35 (I): 2.310 -0.232 -0.375 0.485 0.876 0.530 RESID 36 (L): -3.431 -0.034 -0.166 -0.995 -1.401 0.584 RESID 37 (S): 3.925 -0.413 0.100 1.406 0.336 -0.155 RESID 38 (E): 1.626 0.013 0.206 -0.184 -0.774 -0.247 RESID 39 (E): 2.659 -0.099 0.874 1.970 -0.230 0.173 RESID 40 (D): -2.113 0.105 -0.809 -1.611 -0.898 -0.001 RESID 41 (R): -4.096 -0.177 0.152 0.503 -0.556 -0.440 RESID 42 (S): 3.844 -0.516 ----- -1.288 2.089 0.196 RESID 43 (Q): ----- 0.047 0.754 0.473 -0.608 ----- RESID 44 (E): 0.491 0.081 1.325 0.507 -0.577 0.381 RESID 45 (M): 3.639 0.170 2.242 -0.627 0.602 -0.155 RESID 46 (T): 6.309 0.082 ----- 0.879 0.642 0.515 RESID 47 (A): ----- -0.007 0.533 0.374 -0.408 0.503 RESID 48 (L): 2.925 0.233 -0.222 0.316 -0.680 0.097 RESID 49 (A): -1.259 -0.236 -0.721 0.310 -0.299 0.225 RESID 50 (T): 1.165 0.012 -1.645 0.891 0.309 0.091 RESID 51 (E): 0.012 0.052 1.228 0.312 -0.121 0.166 RESID 52 (L): -0.028 0.073 ----- 0.172 0.181 0.706 RESID 53 (L): -0.076 ----- 1.343 ----- ----- 0.565 RESID 54 (D): 1.658 ----- 0.748 ----- ----- -0.050 RESID 55 (T): 3.220 -0.353 ----- 0.334 -0.483 0.551 RESID 56 (I): 1.570 -0.003 ----- 2.438 1.676 1.191 RESID 57 (E): ----- ----- ----- ----- -0.184 ----- RESID 58 (A): ----- -0.105 0.393 0.476 -0.342 -0.757 RESID 59 (F): 1.782 0.055 ----- 0.321 0.100 -0.468 RESID 60 (K): ----- -0.270 0.486 0.662 -0.349 ----- RESID 61 (K): 1.018 -0.234 0.270 1.457 0.570 -0.071 RESID 62 (E): 0.232 -0.067 0.306 -0.309 -0.032 -0.123 RESID 63 (I): 1.983 -0.101 0.307 -1.553 -2.047 0.400 RESID 64 (G): 0.810 ----- 0.209 -0.247 ----- -0.181 RESID 65 (G): 1.245 ----- -0.638 0.371 ----- -0.171 RESID 66 (E): -0.224 0.071 -1.523 -1.973 0.391 0.407 RESID 67 (S): 0.288 0.015 -1.989 -2.253 0.976 -0.068 RESID 68 (E): 1.898 0.128 -0.793 -1.551 0.675 -0.293 RESID 69 (A): 4.101 0.175 -0.184 -1.325 0.571 0.532 RESID 70 (E): 3.109 -0.340 1.175 2.039 -0.773 0.859 RESID 71 (D): -2.958 0.187 -0.656 -1.071 1.022 -0.780 RESID 72 (S): 2.937 0.194 -1.146 -2.724 0.653 -0.253 RESID 73 (D): -0.654 0.093 -1.975 -3.045 1.034 -0.255 RESID 74 (K): 2.203 -0.133 -1.102 -1.506 -0.128 0.681 RESID 75 (S): 0.939 -0.037 -0.703 -1.099 0.487 0.554 RESID 76 (L): 2.496 0.315 -0.967 -1.631 0.203 0.243 RESID 77 (H): 2.185 0.035 -0.612 -1.720 0.568 0.178 RESID 78 (V): 1.731 -0.036 ----- -0.959 0.438 -0.342 RESID 79 (M): 1.488 -0.214 -1.768 1.137 1.840 -0.466 RESID 80 (N): -0.965 -0.558 0.373 0.592 0.633 -0.487 RESID 81 (T): -2.519 -0.178 -1.720 -0.931 0.302 -0.043 RESID 82 (L): -0.942 -0.131 -0.222 -0.947 -0.136 0.003 RESID 83 (I): 2.174 0.561 -0.890 -0.537 -0.469 -0.060 RESID 84 (H): 0.591 0.218 0.226 0.316 0.874 -0.747 RESID 85 (D): 2.545 -0.245 -1.133 0.372 -0.113 0.735 RESID 86 (Q): -3.754 -0.180 0.676 -1.042 0.139 0.173 RESID 87 (E): 0.818 -0.035 -0.673 -0.257 -0.001 -0.092 RESID 88 (K): -0.048 -0.360 1.593 0.394 0.102 -0.945 RESID 89 (A): 2.209 -0.422 -1.985 0.607 0.301 0.804 RESID 90 (K): -0.632 0.089 -0.537 -0.349 -2.380 -0.894 RESID 91 (I): -2.120 -0.285 0.511 -0.449 0.928 -0.438 RESID 92 (Y): 0.178 0.050 1.088 -0.802 0.651 0.233 RESID 93 (M): 0.178 -0.122 1.408 -2.092 -1.953 0.405 RESID 94 (L): 5.335 0.040 -1.441 0.876 0.664 0.273 RESID 95 (N): 1.201 -0.146 ----- 0.212 -0.702 0.600 RESID 96 (F): ----- 0.032 ----- 0.990 ----- 0.225 RESID 97 (T): 1.176 -0.459 -0.642 0.677 ----- -0.827 RESID 98 (M): -1.228 0.071 1.263 -2.448 -2.549 0.704 RESID 99 (S): -1.104 0.088 -0.083 0.980 -0.475 -0.208 RESID 100 (L): 1.175 -0.056 -0.508 0.488 0.140 -1.025 RESID 101 (Y): 0.661 0.010 -0.306 -0.506 0.491 0.667 RESID 102 (N): 0.083 -0.154 1.105 0.068 -0.075 0.487 RESID 103 (E): 1.028 0.050 1.321 0.304 0.135 -0.417 RESID 104 (K): -0.683 -0.125 -0.404 -2.458 -3.170 0.605 RESID 105 (L): 2.439 0.100 1.743 0.458 -0.443 0.683 RESID 106 (K): 1.190 0.065 -0.563 -0.625 -0.139 -0.442 RESID 107 (Q): 2.404 -0.129 -0.987 -0.294 -1.729 -0.301 RESID 108 (L): 0.582 -0.107 0.925 0.918 -0.466 0.431 RESID 109 (K): 1.536 0.046 -0.440 -0.182 -0.393 -0.430 RESID 110 (D): 0.454 -0.008 0.538 0.898 0.979 -0.553 RESID 111 (G): 4.583 ----- ----- -0.774 ----- 0.644 RESID 112 (P): ----- 0.496 -0.686 -0.767 2.219 ----- RESID 113 (W): 1.657 -0.059 -0.864 0.739 -2.904 0.423 RESID 114 (D): -0.733 -0.012 ----- -0.084 -1.192 -1.244 RESID 115 (V): -1.293 -0.025 0.247 0.119 -0.529 -0.195 RESID 116 (M): 2.687 0.078 1.007 -1.318 -1.547 -0.509 RESID 117 (L): 6.039 0.088 -0.868 -0.075 -0.797 0.474 RESID 118 (K): -0.118 -0.163 -1.206 0.372 -0.048 -0.098 RESID 119 (R): -1.023 -0.083 1.287 0.141 -0.174 0.235 RESID 120 (S): 2.303 -0.191 -0.224 0.669 0.611 0.675 RESID 121 (L): 2.093 0.182 0.864 1.012 -0.605 0.333 RESID 122 (W): 0.892 -0.082 -1.275 0.557 0.564 0.048 RESID 123 (C): 0.684 -0.224 -0.105 -0.013 -0.490 0.048 RESID 124 (C): -3.001 -0.246 -1.111 0.436 0.016 -0.539 RESID 125 (I): -0.020 -0.211 1.570 1.770 0.088 -0.055 RESID 126 (D): 3.652 0.129 -0.816 1.737 0.101 1.113 RESID 127 (L): 2.458 0.088 0.727 0.660 0.671 1.102 RESID 128 (F): -0.598 0.135 0.447 -0.984 0.620 1.047 RESID 129 (S): -0.488 -0.258 -1.736 1.471 ----- -0.490 RESID 130 (C): 3.443 -0.220 -1.240 -1.048 -0.263 0.136 RESID 131 (I): -1.287 -0.141 -1.360 -0.980 1.073 0.132 RESID 132 (L): -4.176 -0.222 -0.731 -1.117 0.568 -0.531 RESID 133 (H): -1.530 -0.163 1.003 -0.272 2.779 -0.377 RESID 134 (L): -2.854 -0.450 0.480 -0.480 -2.648 0.712 RESID 135 (W): -2.126 0.379 -2.936 1.307 -1.815 -1.020 RESID 136 (K): -3.354 -0.216 -0.143 0.970 1.299 -1.708 RESID 137 (E): -0.811 0.019 -0.600 -0.769 0.073 0.340 RESID 138 (N): 0.158 0.061 -1.408 -1.087 1.111 0.106 RESID 139 (I): -0.187 0.098 -0.456 2.224 1.574 -0.427 RESID 140 (S): 2.692 -0.198 ----- 0.579 1.069 0.128 RESID 142 (T): -1.257 -0.222 0.816 0.765 0.223 0.227 RESID 143 (S): 4.042 ----- -0.725 0.369 0.357 -0.243 RESID 144 (T): 3.367 0.288 -0.083 0.708 -0.252 0.332 RESID 145 (N): 0.403 -0.093 0.453 -0.495 -0.490 0.108 RESID 146 (S): 0.230 -0.202 0.339 0.413 -0.300 0.141 RESID 147 (L): 0.573 -0.105 0.378 1.019 -0.938 0.535 RESID 148 (Q): -0.148 -0.148 0.996 0.465 -0.340 -0.452 RESID 149 (K): 0.495 -0.059 -1.055 -0.043 -0.302 -0.100 RESID 150 (R): -0.080 -0.127 0.052 0.177 -1.059 -0.534 RESID 151 (I): 1.509 -0.357 -0.398 4.510 1.796 -0.161 RESID 152 (K): -1.629 -0.116 -0.765 -0.274 -0.680 -0.105 RESID 153 (Y): -0.296 -0.070 0.154 -0.373 -1.259 0.586 RESID 154 (C): -0.963 -0.155 -0.329 1.998 0.601 0.354 RESID 155 (K): -2.538 -0.215 1.221 0.941 -0.344 -0.389 RESID 156 (I): 3.192 -0.010 1.680 -0.289 -0.302 -0.276 RESID 157 (Y): 1.225 0.220 1.206 0.279 ----- 0.862 RESID 158 (L): 0.887 0.119 1.587 1.175 0.168 0.694 RESID 159 (S): 1.681 0.226 ----- -0.529 0.062 -0.671 RESID 160 (K): ----- ----- ----- -1.655 -2.169 0.711 RESID 161 (L): 3.015 0.271 1.011 0.311 0.520 0.746 RESID 162 (A): 1.857 0.038 0.268 0.162 -0.115 0.483 RESID 163 (K): -0.629 -0.006 -0.026 0.097 0.362 0.064 RESID 164 (G): 2.340 ----- 0.191 0.643 ----- 0.394 RESID 165 (E): -0.304 -0.364 0.669 2.144 -0.683 0.284 RESID 166 (I): -1.958 -0.016 -2.605 1.802 1.350 -0.863 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 156 Average Difference: -0.560 +/- 2.151 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 150 Average Difference: 0.058 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 146 Average Difference: 0.039 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 161 Average Difference: -0.076 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 150 Average Difference: 0.040 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 160 Average Difference: -0.056 +/- 0.510 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 122.612 0.199 RESID 2 (A): HA 4.023 4.023 4.106 -0.083 RESID 2 (A): C 179.915 179.915 179.652 0.263 RESID 2 (A): CA 55.117 55.117 55.489 -0.372 RESID 2 (A): CB 18.539 18.539 18.706 -0.167 RESID 2 (A): H 8.509 8.509 9.062 -0.553 RESID 3 (S): N 115.308 115.308 114.956 0.352 RESID 3 (S): HA 4.097 4.097 4.061 0.036 RESID 3 (S): C 176.706 176.706 176.582 0.124 RESID 3 (S): CA 60.665 60.665 61.473 -0.808 RESID 3 (S): CB 62.710 62.710 62.583 0.127 RESID 3 (S): H 7.996 7.996 8.724 -0.728 RESID 4 (N): N 122.688 122.688 120.113 2.575 RESID 4 (N): HA 4.304 4.304 4.357 -0.053 RESID 4 (N): C 176.258 176.258 176.949 -0.691 RESID 4 (N): CA 55.701 55.701 55.993 -0.292 RESID 4 (N): CB 38.177 38.177 38.118 0.059 RESID 4 (N): H 8.075 8.075 8.224 -0.149 RESID 5 (A): N 121.900 121.900 122.833 -0.933 RESID 5 (A): HA 3.575 3.575 4.001 -0.426 RESID 5 (A): C 178.475 178.475 178.926 -0.451 RESID 5 (A): CA 55.833 55.833 54.994 0.839 RESID 5 (A): CB 17.615 17.615 18.376 -0.761 RESID 5 (A): H 8.659 8.659 7.656 1.003 RESID 6 (A): N 117.768 117.768 121.558 -3.790 RESID 6 (A): HA 3.787 3.787 4.004 -0.217 RESID 6 (A): C 180.494 180.494 179.469 1.025 RESID 6 (A): CA 55.350 55.350 55.023 0.327 RESID 6 (A): CB 17.902 17.902 18.235 -0.333 RESID 6 (A): H 7.864 7.864 7.780 0.084 RESID 7 (R): N 121.173 121.173 119.172 2.001 RESID 7 (R): HA 3.903 3.903 4.100 -0.197 RESID 7 (R): C 179.189 179.189 178.531 0.658 RESID 7 (R): CA 59.312 59.312 58.320 0.992 RESID 7 (R): CB 29.222 29.222 29.679 -0.457 RESID 7 (R): H 7.514 7.514 7.947 -0.433 RESID 8 (V): N 122.979 122.979 119.971 3.008 RESID 8 (V): HA 3.253 3.253 3.678 -0.425 RESID 8 (V): C 177.821 177.821 177.640 0.181 RESID 8 (V): CA 67.772 67.772 66.827 0.945 RESID 8 (V): CB 31.441 31.441 31.692 -0.251 RESID 8 (V): H 8.101 8.101 7.743 0.358 RESID 9 (V): N 119.801 119.801 120.051 -0.250 RESID 9 (V): HA 3.266 3.266 3.618 -0.352 RESID 9 (V): C 177.373 177.373 177.949 -0.576 RESID 9 (V): CA 67.484 67.484 66.482 1.002 RESID 9 (V): CB 31.625 31.625 30.701 0.924 RESID 9 (V): H 8.362 8.362 7.817 0.545 RESID 10 (A): N 122.360 122.360 122.072 0.288 RESID 10 (A): HA 3.936 3.936 4.089 -0.153 RESID 10 (A): C 180.762 180.762 179.745 1.017 RESID 10 (A): CA 55.444 55.444 55.491 -0.047 RESID 10 (A): CB 17.737 17.737 18.243 -0.506 RESID 10 (A): H 7.776 7.776 7.849 -0.073 RESID 11 (T): N 117.376 117.376 114.801 2.575 RESID 11 (T): HA 3.816 3.816 4.042 -0.226 RESID 11 (T): C 175.775 175.775 176.495 -0.720 RESID 11 (T): CA 66.509 66.509 66.533 -0.024 RESID 11 (T): CB 68.588 68.588 68.887 -0.299 RESID 11 (T): H 8.180 8.180 8.169 0.011 RESID 12 (A): N 125.308 125.308 124.203 1.105 RESID 12 (A): HA 3.997 3.997 4.107 -0.110 RESID 12 (A): C 179.399 179.399 179.413 -0.014 RESID 12 (A): CA 56.076 56.076 55.644 0.432 RESID 12 (A): CB 19.244 19.244 18.340 0.904 RESID 12 (A): H 8.671 8.671 8.641 0.030 RESID 13 (K): N 116.977 116.977 118.515 -1.538 RESID 13 (K): C 179.646 179.646 178.677 0.969 RESID 13 (K): CA 58.921 58.921 59.801 -0.880 RESID 13 (K): CB 31.443 31.443 32.148 -0.705 RESID 13 (K): H 8.061 8.061 7.725 0.336 RESID 14 (D): N 121.988 121.988 120.084 1.904 RESID 14 (D): HA 4.353 4.353 4.393 -0.040 RESID 14 (D): C 179.446 179.446 178.449 0.997 RESID 14 (D): CA 57.509 57.509 56.912 0.597 RESID 14 (D): CB 40.001 40.001 40.391 -0.390 RESID 14 (D): H 7.669 7.669 7.662 0.007 RESID 15 (F): N 119.588 119.588 118.225 1.363 RESID 15 (F): HA 4.344 4.344 4.173 0.171 RESID 15 (F): C 178.373 178.373 177.908 0.465 RESID 15 (F): CA 62.237 62.237 61.898 0.339 RESID 15 (F): CB 37.496 37.496 38.894 -1.398 RESID 15 (F): H 7.913 7.913 7.857 0.056 RESID 16 (D): N 121.705 121.705 119.859 1.846 RESID 16 (D): HA 3.995 3.995 4.425 -0.430 RESID 16 (D): C 180.071 180.071 178.472 1.599 RESID 16 (D): CA 58.149 58.149 56.941 1.208 RESID 16 (D): CB 41.487 41.487 40.674 0.813 RESID 16 (D): H 8.324 8.324 7.968 0.356 RESID 17 (K): N 118.825 118.825 118.551 0.274 RESID 17 (K): HA 4.037 4.037 4.098 -0.061 RESID 17 (K): C 178.407 178.407 178.363 0.044 RESID 17 (K): CA 59.061 59.061 58.651 0.410 RESID 17 (K): CB 32.584 32.584 32.568 0.016 RESID 17 (K): H 7.834 7.834 7.682 0.152 RESID 18 (V): N 110.562 110.562 116.717 -6.155 RESID 18 (V): HA 4.516 4.516 4.056 0.460 RESID 18 (V): C 176.144 176.144 176.525 -0.381 RESID 18 (V): CA 60.874 60.874 63.385 -2.511 RESID 18 (V): CB 31.160 31.160 32.166 -1.006 RESID 18 (V): H 7.185 7.185 7.504 -0.319 RESID 19 (G): N 109.272 109.272 106.826 2.446 RESID 19 (G): C 175.043 175.043 175.036 0.007 RESID 19 (G): CA 45.831 45.831 45.658 0.173 RESID 19 (G): H 7.723 7.723 7.658 0.065 RESID 20 (L): N 125.428 125.428 122.834 2.594 RESID 20 (L): HA 4.320 4.320 4.730 -0.410 RESID 20 (L): C 177.949 177.949 177.054 0.895 RESID 20 (L): CA 52.804 52.804 53.362 -0.558 RESID 20 (L): CB 39.917 39.917 39.923 -0.006 RESID 20 (L): H 8.083 8.083 7.908 0.175 RESID 21 (G): N 107.804 107.804 109.760 -1.956 RESID 21 (G): C 176.278 176.278 176.244 0.034 RESID 21 (G): CA 47.294 47.294 47.546 -0.252 RESID 21 (G): H 7.982 7.982 7.880 0.102 RESID 22 (I): N 121.319 121.319 121.773 -0.454 RESID 22 (I): HA 3.910 3.910 3.864 0.046 RESID 22 (I): C 176.604 176.604 177.583 -0.979 RESID 22 (I): CA 61.446 61.446 63.358 -1.911 RESID 22 (I): CB 35.566 35.566 36.873 -1.307 RESID 22 (I): H 8.478 8.478 7.926 0.552 RESID 23 (I): N 120.377 120.377 119.606 0.771 RESID 23 (I): HA 3.713 3.713 3.847 -0.134 RESID 23 (I): C 178.581 178.581 178.572 0.009 RESID 23 (I): CA 64.246 64.246 62.393 1.853 RESID 23 (I): CB 36.199 36.199 35.685 0.514 RESID 23 (I): H 6.869 6.869 7.663 -0.794 RESID 24 (G): N 103.449 103.449 107.943 -4.494 RESID 24 (G): C 175.308 175.308 175.685 -0.377 RESID 24 (G): CA 47.943 47.943 47.094 0.849 RESID 24 (G): H 7.488 7.488 7.479 0.009 RESID 25 (Y): N 124.685 124.685 124.147 0.538 RESID 25 (Y): HA 3.666 3.666 3.833 -0.167 RESID 25 (Y): C 176.208 176.208 177.027 -0.819 RESID 25 (Y): CA 61.371 61.371 60.616 0.755 RESID 25 (Y): CB 38.267 38.267 38.062 0.205 RESID 25 (Y): H 7.931 7.931 8.058 -0.127 RESID 26 (Y): N 117.001 117.001 119.765 -2.764 RESID 26 (Y): HA 3.941 3.941 3.915 0.026 RESID 26 (Y): C 178.753 178.753 177.404 1.349 RESID 26 (Y): CA 64.260 64.260 62.057 2.203 RESID 26 (Y): CB 37.521 37.521 38.649 -1.128 RESID 26 (Y): H 7.693 7.693 7.839 -0.146 RESID 27 (L): N 118.657 118.657 116.986 1.671 RESID 27 (L): HA 4.311 4.311 3.996 0.315 RESID 27 (L): CA 58.297 58.297 57.920 0.377 RESID 27 (L): CB 42.723 42.723 40.864 1.859 RESID 27 (L): H 8.339 8.339 7.821 0.518 RESID 28 (Q): N 118.593 118.593 118.835 -0.242 RESID 28 (Q): HA 3.651 3.651 3.798 -0.147 RESID 28 (Q): C 177.282 177.282 178.481 -1.199 RESID 28 (Q): CA 58.829 58.829 59.076 -0.247 RESID 28 (Q): CB 29.648 29.648 28.512 1.136 RESID 28 (Q): H 7.970 7.970 7.592 0.378 RESID 29 (L): N 122.111 122.111 119.605 2.506 RESID 29 (L): HA 3.944 3.944 3.691 0.253 RESID 29 (L): CA 58.666 58.666 57.603 1.063 RESID 29 (L): CB 42.008 42.008 41.244 0.764 RESID 29 (L): H 7.979 7.979 7.370 0.609 RESID 30 (Y): N 119.283 119.283 119.941 -0.658 RESID 30 (Y): C 175.775 175.775 177.218 -1.443 RESID 30 (Y): CA 59.094 59.094 60.673 -1.579 RESID 30 (Y): CB 39.073 39.073 38.226 0.847 RESID 30 (Y): H 8.093 8.093 7.506 0.587 RESID 31 (A): N 121.327 121.327 122.079 -0.752 RESID 31 (A): HA 3.368 3.368 3.812 -0.444 RESID 31 (A): C 178.955 178.955 178.955 0.000 RESID 31 (A): CA 55.547 55.547 55.335 0.212 RESID 31 (A): CB 17.963 17.963 18.284 -0.321 RESID 31 (A): H 8.394 8.394 8.265 0.129 RESID 32 (V): N 116.757 116.757 116.576 0.181 RESID 32 (V): HA 3.260 3.260 3.544 -0.284 RESID 32 (V): CA 67.662 67.662 66.254 1.408 RESID 32 (V): CB 30.971 30.971 31.384 -0.413 RESID 32 (V): H 8.020 8.020 7.541 0.479 RESID 33 (E): N 118.775 118.775 120.030 -1.255 RESID 33 (E): HA 3.989 3.989 3.816 0.173 RESID 33 (E): C 179.746 179.746 178.856 0.890 RESID 33 (E): CA 60.003 60.003 59.245 0.758 RESID 33 (E): H 7.358 7.358 7.461 -0.103 RESID 34 (L): N 120.632 120.632 120.838 -0.206 RESID 34 (L): HA 3.649 3.649 3.797 -0.148 RESID 34 (L): C 180.336 180.336 178.092 2.244 RESID 34 (L): CA 57.675 57.675 57.626 0.049 RESID 34 (L): CB 41.588 41.588 41.687 -0.099 RESID 34 (L): H 8.390 8.390 7.825 0.565 RESID 35 (I): N 121.240 121.240 119.032 2.208 RESID 35 (I): HA 3.542 3.542 3.612 -0.070 RESID 35 (I): C 178.604 178.604 178.963 -0.359 RESID 35 (I): CA 65.547 65.547 65.127 0.420 RESID 35 (I): CB 38.731 38.731 37.844 0.886 RESID 35 (I): H 8.129 8.129 7.488 0.641 RESID 36 (L): N 115.637 115.637 118.852 -3.215 RESID 36 (L): HA 4.008 4.008 4.038 -0.030 RESID 36 (L): C 178.001 178.001 178.198 -0.197 RESID 36 (L): CA 56.076 56.076 57.145 -1.069 RESID 36 (L): CB 39.934 39.934 41.329 -1.395 RESID 36 (L): H 8.416 8.416 7.791 0.625 RESID 37 (S): N 114.106 114.106 110.448 3.658 RESID 37 (S): HA 3.991 3.991 4.415 -0.424 RESID 37 (S): C 173.997 173.997 174.028 -0.031 RESID 37 (S): CA 60.311 60.311 58.981 1.330 RESID 37 (S): CB 63.746 63.746 63.494 0.252 RESID 37 (S): H 7.517 7.517 7.696 -0.179 RESID 38 (E): N 123.003 123.003 121.731 1.272 RESID 38 (E): HA 4.369 4.369 4.389 -0.020 RESID 38 (E): C 175.780 175.780 175.451 0.329 RESID 38 (E): CA 55.365 55.365 55.297 0.068 RESID 38 (E): CB 30.293 30.293 31.052 -0.759 RESID 38 (E): H 7.151 7.151 7.376 -0.225 RESID 39 (E): N 126.166 126.166 122.863 3.303 RESID 39 (E): HA 4.009 4.009 4.144 -0.135 RESID 39 (E): C 176.652 176.652 175.632 1.020 RESID 39 (E): CA 58.198 58.198 56.547 1.651 RESID 39 (E): CB 30.035 30.035 30.342 -0.307 RESID 39 (E): H 8.587 8.587 8.467 0.120 RESID 40 (D): N 120.047 120.047 120.833 -0.786 RESID 40 (D): HA 4.550 4.550 4.461 0.089 RESID 40 (D): C 175.035 175.035 175.852 -0.817 RESID 40 (D): CA 53.368 53.368 55.129 -1.761 RESID 40 (D): CB 40.023 40.023 40.857 -0.834 RESID 40 (D): H 8.504 8.504 8.490 0.014 RESID 41 (R): N 120.671 120.671 122.592 -1.921 RESID 41 (R): HA 4.389 4.389 4.618 -0.229 RESID 41 (R): C 175.755 175.755 176.111 -0.356 RESID 41 (R): CA 55.008 55.008 54.709 0.299 RESID 41 (R): CB 31.549 31.549 32.480 -0.931 RESID 41 (R): H 7.672 7.672 8.292 -0.620 RESID 42 (S): N 120.330 120.330 116.527 3.803 RESID 42 (S): HA 3.837 3.837 4.355 -0.518 RESID 42 (S): CA 57.326 57.326 59.007 -1.681 RESID 42 (S): CB 65.762 65.762 64.232 1.530 RESID 42 (S): H 8.544 8.544 8.283 0.261 RESID 43 (Q): HA 3.989 3.989 4.017 -0.028 RESID 43 (Q): C 178.907 178.907 178.011 0.896 RESID 43 (Q): CA 59.370 59.370 58.968 0.402 RESID 43 (Q): CB 27.963 27.963 28.645 -0.682 RESID 44 (E): N 120.328 120.328 119.354 0.974 RESID 44 (E): HA 4.013 4.013 3.991 0.022 RESID 44 (E): C 179.824 179.824 178.774 1.050 RESID 44 (E): CA 60.045 60.045 59.344 0.701 RESID 44 (E): CB 28.648 28.648 28.782 -0.134 RESID 44 (E): H 8.938 8.938 8.161 0.777 RESID 45 (M): N 121.030 121.030 118.470 2.560 RESID 45 (M): HA 4.412 4.412 4.176 0.236 RESID 45 (M): C 180.357 180.357 177.426 2.931 RESID 45 (M): CA 57.209 57.209 59.269 -2.060 RESID 45 (M): CB 32.436 32.436 32.334 0.102 RESID 45 (M): H 7.756 7.756 7.786 -0.030 RESID 46 (T): N 120.008 120.008 115.913 4.095 RESID 46 (T): HA 4.071 4.071 3.828 0.243 RESID 46 (T): CA 67.096 67.096 67.559 -0.463 RESID 46 (T): CB 68.954 68.954 68.295 0.659 RESID 46 (T): H 8.187 8.187 7.775 0.412 RESID 47 (A): HA 4.109 4.109 4.113 -0.004 RESID 47 (A): C 180.118 180.118 179.034 1.084 RESID 47 (A): CA 55.339 55.339 54.896 0.443 RESID 47 (A): CB 17.832 17.832 18.428 -0.596 RESID 47 (A): H 8.238 8.238 7.736 0.502 RESID 48 (L): N 122.093 122.093 120.573 1.520 RESID 48 (L): HA 4.263 4.263 4.056 0.207 RESID 48 (L): C 179.103 179.103 178.622 0.481 RESID 48 (L): CA 57.740 57.740 57.490 0.250 RESID 48 (L): CB 40.796 40.796 41.694 -0.898 RESID 48 (L): H 7.778 7.778 7.568 0.210 RESID 49 (A): N 120.130 120.130 120.518 -0.388 RESID 49 (A): HA 3.721 3.721 3.930 -0.209 RESID 49 (A): C 178.676 178.676 179.439 -0.763 RESID 49 (A): CA 55.721 55.721 55.363 0.358 RESID 49 (A): CB 17.827 17.827 18.041 -0.214 RESID 49 (A): H 8.432 8.432 8.290 0.142 RESID 50 (T): N 113.333 113.333 115.470 -2.137 RESID 50 (T): HA 3.895 3.895 3.820 0.075 RESID 50 (T): C 174.948 174.948 176.436 -1.488 RESID 50 (T): CA 67.334 67.334 67.964 -0.630 RESID 50 (T): CB 68.864 68.864 68.625 0.239 RESID 50 (T): H 7.857 7.857 7.880 -0.023 RESID 51 (E): N 122.698 122.698 122.139 0.559 RESID 51 (E): HA 4.068 4.068 4.014 0.054 RESID 51 (E): C 179.997 179.997 178.756 1.241 RESID 51 (E): CA 59.433 59.433 59.459 -0.026 RESID 51 (E): CB 29.517 29.517 29.571 -0.054 RESID 51 (E): H 7.817 7.817 7.620 0.197 RESID 52 (L): N 121.100 121.100 119.425 1.675 RESID 52 (L): HA 4.129 4.129 4.063 0.066 RESID 52 (L): CA 57.889 57.889 57.492 0.397 RESID 52 (L): CB 41.947 41.947 41.650 0.297 RESID 52 (L): H 8.628 8.628 7.682 0.946 RESID 53 (L): N 119.935 119.935 120.334 -0.399 RESID 53 (L): C 179.671 179.671 178.350 1.321 RESID 53 (L): H 8.303 8.303 7.744 0.559 RESID 54 (D): N 120.339 120.339 118.365 1.974 RESID 54 (D): C 179.106 179.106 178.324 0.782 RESID 54 (D): H 7.901 7.901 7.923 -0.022 RESID 55 (T): N 120.237 120.237 116.901 3.336 RESID 55 (T): HA 3.696 3.696 4.053 -0.357 RESID 55 (T): CA 67.340 67.340 66.542 0.798 RESID 55 (T): CB 68.151 68.151 68.350 -0.199 RESID 55 (T): H 8.262 8.262 7.695 0.567 RESID 56 (I): N 123.953 123.953 122.297 1.656 RESID 56 (I): HA 3.843 3.843 3.723 0.120 RESID 56 (I): CA 65.894 65.894 65.783 0.111 RESID 56 (I): CB 38.133 38.133 37.630 0.503 RESID 56 (I): H 8.930 8.930 7.704 1.226 RESID 57 (E): CB 29.581 29.581 29.407 0.174 RESID 58 (A): HA 4.031 4.031 4.153 -0.122 RESID 58 (A): C 179.875 179.875 179.398 0.477 RESID 58 (A): CA 55.266 55.266 54.792 0.474 RESID 58 (A): CB 17.985 17.985 18.355 -0.369 RESID 58 (A): H 7.764 7.764 8.491 -0.727 RESID 59 (F): N 121.988 121.988 119.870 2.118 RESID 59 (F): HA 4.226 4.226 4.128 0.098 RESID 59 (F): CA 61.439 61.439 61.654 -0.215 RESID 59 (F): CB 39.363 39.363 39.273 0.090 RESID 59 (F): H 8.159 8.159 8.623 -0.464 RESID 60 (K): HA 3.541 3.541 3.956 -0.415 RESID 60 (K): C 179.438 179.438 178.951 0.487 RESID 60 (K): CA 60.136 60.136 59.559 0.577 RESID 60 (K): CB 32.058 32.058 32.367 -0.309 RESID 61 (K): N 119.262 119.262 116.984 2.278 RESID 61 (K): HA 3.945 3.945 4.215 -0.270 RESID 61 (K): C 178.730 178.730 177.580 1.150 RESID 61 (K): CA 59.042 59.042 57.343 1.699 RESID 61 (K): CB 32.642 32.642 32.013 0.629 RESID 61 (K): H 7.832 7.832 7.861 -0.029 RESID 62 (E): N 120.790 120.790 120.836 -0.046 RESID 62 (E): HA 3.935 3.935 3.941 -0.006 RESID 62 (E): C 178.424 178.424 178.038 0.386 RESID 62 (E): CA 58.714 58.714 58.795 -0.081 RESID 62 (E): CB 29.230 29.230 29.239 -0.009 RESID 62 (E): H 7.982 7.982 7.642 0.340 RESID 63 (I): N 118.463 118.463 117.257 1.206 RESID 63 (I): HA 3.689 3.689 3.762 -0.073 RESID 63 (I): C 177.555 177.555 177.169 0.386 RESID 63 (I): CA 61.499 61.499 62.737 -1.238 RESID 63 (I): CB 36.524 36.524 38.410 -1.886 RESID 63 (I): H 7.732 7.732 7.331 0.401 RESID 64 (G): N 107.973 107.973 107.240 0.733 RESID 64 (G): C 175.271 175.271 174.914 0.357 RESID 64 (G): CA 45.902 45.902 46.255 -0.353 RESID 64 (G): H 7.661 7.661 7.869 -0.208 RESID 65 (G): N 108.464 108.464 107.022 1.442 RESID 65 (G): C 174.800 174.800 175.824 -1.024 RESID 65 (G): CA 45.646 45.646 45.627 0.019 RESID 65 (G): H 7.808 7.808 8.068 -0.260 RESID 66 (E): N 121.162 121.162 121.191 -0.029 RESID 66 (E): HA 4.105 4.105 4.031 0.074 RESID 66 (E): C 177.230 177.230 178.819 -1.589 RESID 66 (E): CA 57.224 57.224 58.926 -1.702 RESID 66 (E): CB 29.992 29.992 29.445 0.547 RESID 66 (E): H 8.203 8.203 7.756 0.447 RESID 67 (S): N 116.468 116.468 114.962 1.506 RESID 67 (S): HA 4.249 4.249 4.182 0.067 RESID 67 (S): C 174.640 174.640 176.355 -1.715 RESID 67 (S): CA 58.930 58.930 60.526 -1.596 RESID 67 (S): CB 63.912 63.912 62.722 1.190 RESID 67 (S): H 8.206 8.206 8.138 0.068 RESID 68 (E): N 122.400 122.400 120.403 1.997 RESID 68 (E): HA 4.153 4.153 3.979 0.174 RESID 68 (E): C 176.349 176.349 177.080 -0.731 RESID 68 (E): CA 56.823 56.823 58.729 -1.906 RESID 68 (E): CB 29.981 29.981 29.267 0.714 RESID 68 (E): H 8.168 8.168 8.537 -0.369 RESID 69 (A): N 124.342 124.342 120.091 4.251 RESID 69 (A): HA 4.188 4.188 4.101 0.087 RESID 69 (A): C 178.027 178.027 178.109 -0.082 RESID 69 (A): CA 52.558 52.558 53.679 -1.121 RESID 69 (A): CB 19.492 19.492 19.103 0.389 RESID 69 (A): H 7.939 7.939 7.370 0.569 RESID 70 (E): N 121.059 121.059 117.919 3.140 RESID 70 (E): HA 4.114 4.114 4.399 -0.285 RESID 70 (E): C 176.519 176.519 174.986 1.533 RESID 70 (E): CA 57.304 57.304 55.541 1.763 RESID 70 (E): CB 29.827 29.827 31.351 -1.524 RESID 70 (E): H 8.430 8.430 7.615 0.815 RESID 71 (D): N 120.274 120.274 121.760 -1.486 RESID 71 (D): HA 4.532 4.532 4.301 0.231 RESID 71 (D): C 176.369 176.369 176.866 -0.497 RESID 71 (D): CA 54.251 54.251 55.298 -1.047 RESID 71 (D): CB 40.840 40.840 39.525 1.315 RESID 71 (D): H 8.305 8.305 8.944 -0.639 RESID 72 (S): N 116.165 116.165 114.195 1.970 RESID 72 (S): HA 4.241 4.241 3.961 0.280 RESID 72 (S): C 174.567 174.567 175.518 -0.951 RESID 72 (S): CA 59.031 59.031 61.170 -2.139 RESID 72 (S): CB 64.040 64.040 63.337 0.703 RESID 72 (S): H 7.964 7.964 8.317 -0.353 RESID 73 (D): N 122.440 122.440 121.975 0.465 RESID 73 (D): HA 4.534 4.534 4.026 0.508 RESID 73 (D): C 176.882 176.882 177.831 -0.949 RESID 73 (D): CA 54.443 54.443 57.160 -2.716 RESID 73 (D): CB 41.336 41.336 39.973 1.363 RESID 73 (D): H 8.392 8.392 8.598 -0.206 RESID 74 (K): N 123.270 123.270 120.293 2.977 RESID 74 (K): HA 4.093 4.093 3.977 0.116 RESID 74 (K): C 177.608 177.608 178.812 -1.204 RESID 74 (K): CA 57.465 57.465 58.990 -1.525 RESID 74 (K): CB 32.146 32.146 32.595 -0.449 RESID 74 (K): H 8.317 8.317 7.919 0.398 RESID 75 (S): N 116.557 116.557 116.208 0.349 RESID 75 (S): HA 4.197 4.197 4.156 0.041 RESID 75 (S): C 175.988 175.988 176.856 -0.868 RESID 75 (S): CA 60.434 60.434 62.225 -1.791 RESID 75 (S): CB 63.172 63.172 62.948 0.224 RESID 75 (S): H 8.387 8.387 8.272 0.115 RESID 76 (L): N 123.910 123.910 121.536 2.374 RESID 76 (L): HA 4.170 4.170 3.914 0.256 RESID 76 (L): C 178.083 178.083 178.672 -0.589 RESID 76 (L): CA 56.492 56.492 57.808 -1.316 RESID 76 (L): CB 41.697 41.697 41.565 0.133 RESID 76 (L): H 8.059 8.059 8.346 -0.287 RESID 77 (H): N 120.620 120.620 118.925 1.695 RESID 77 (H): HA 4.288 4.288 4.217 0.071 RESID 77 (H): C 177.667 177.667 178.312 -0.645 RESID 77 (H): CA 58.422 58.422 58.997 -0.575 RESID 77 (H): CB 30.264 30.264 29.862 0.402 RESID 77 (H): H 7.936 7.936 7.885 0.051 RESID 78 (V): N 121.774 121.774 119.501 2.273 RESID 78 (V): HA 3.677 3.677 3.666 0.011 RESID 78 (V): CA 65.606 65.606 67.031 -1.425 RESID 78 (V): CB 31.864 31.864 31.601 0.263 RESID 78 (V): H 7.916 7.916 7.931 -0.015 RESID 79 (M): N 119.660 119.660 118.605 1.055 RESID 79 (M): HA 3.925 3.925 4.005 -0.080 RESID 79 (M): C 177.077 177.077 178.572 -1.495 RESID 79 (M): CA 58.862 58.862 59.873 -1.010 RESID 79 (M): CB 32.852 32.852 32.336 0.516 RESID 79 (M): H 8.149 8.149 8.001 0.148 RESID 80 (N): N 117.337 117.337 118.676 -1.339 RESID 80 (N): HA 4.138 4.138 4.833 -0.695 RESID 80 (N): C 178.133 178.133 178.592 -0.459 RESID 80 (N): CA 57.039 57.039 56.044 0.995 RESID 80 (N): CB 38.996 38.996 38.747 0.249 RESID 80 (N): H 8.202 8.202 8.901 -0.699 RESID 81 (T): N 115.517 115.517 119.152 -3.635 RESID 81 (T): HA 3.896 3.896 4.058 -0.162 RESID 81 (T): C 175.186 175.186 175.992 -0.806 RESID 81 (T): CA 66.221 66.221 67.363 -1.142 RESID 81 (T): CB 69.087 69.087 68.870 0.217 RESID 81 (T): H 7.944 7.944 8.226 -0.282 RESID 82 (L): N 119.074 119.074 119.994 -0.920 RESID 82 (L): HA 3.981 3.981 4.057 -0.076 RESID 82 (L): C 177.583 177.583 177.873 -0.290 RESID 82 (L): CA 56.540 56.540 57.332 -0.792 RESID 82 (L): CB 41.793 41.793 41.835 -0.042 RESID 82 (L): H 7.547 7.547 7.575 -0.028 RESID 83 (I): N 118.085 118.085 116.008 2.077 RESID 83 (I): HA 3.843 3.843 3.544 0.299 RESID 83 (I): C 176.413 176.413 177.480 -1.067 RESID 83 (I): CA 62.727 62.727 63.483 -0.756 RESID 83 (I): CB 37.698 37.698 38.243 -0.545 RESID 83 (I): H 7.409 7.409 7.614 -0.205 RESID 84 (H): N 116.152 116.152 116.864 -0.712 RESID 84 (H): HA 4.595 4.595 4.379 0.216 RESID 84 (H): C 175.707 175.707 175.708 -0.001 RESID 84 (H): CA 58.628 58.628 58.748 -0.120 RESID 84 (H): CB 31.403 31.403 30.212 1.191 RESID 84 (H): H 7.194 7.194 8.146 -0.952 RESID 85 (D): N 122.322 122.322 120.264 2.058 RESID 85 (D): HA 4.534 4.534 4.729 -0.195 RESID 85 (D): C 175.580 175.580 176.566 -0.986 RESID 85 (D): CA 53.345 53.345 54.099 -0.754 RESID 85 (D): CB 41.118 41.118 40.589 0.529 RESID 85 (D): H 8.505 8.505 7.829 0.676 RESID 86 (Q): N 122.783 122.783 125.571 -2.788 RESID 86 (Q): HA 3.963 3.963 4.043 -0.080 RESID 86 (Q): C 178.581 178.581 177.333 1.248 RESID 86 (Q): CA 57.954 57.954 59.605 -1.651 RESID 86 (Q): CB 28.894 28.894 28.909 -0.015 RESID 86 (Q): H 8.803 8.803 8.627 0.176 RESID 87 (E): N 121.794 121.794 118.869 2.925 RESID 87 (E): HA 4.013 4.013 3.954 0.059 RESID 87 (E): C 178.290 178.290 178.891 -0.601 RESID 87 (E): CA 59.038 59.038 59.808 -0.770 RESID 87 (E): CB 28.980 28.980 28.418 0.562 RESID 87 (E): H 8.072 8.072 8.887 -0.815 RESID 88 (K): N 119.345 119.345 118.712 0.633 RESID 88 (K): HA 3.755 3.755 4.128 -0.373 RESID 88 (K): C 180.040 180.040 178.859 1.181 RESID 88 (K): CA 59.411 59.411 58.711 0.700 RESID 88 (K): CB 32.007 32.007 31.708 0.299 RESID 88 (K): H 7.588 7.588 7.615 -0.027 RESID 89 (A): N 123.933 123.933 122.585 1.348 RESID 89 (A): HA 3.739 3.739 4.189 -0.450 RESID 89 (A): C 177.457 177.457 179.635 -2.178 RESID 89 (A): CA 55.970 55.970 55.304 0.666 RESID 89 (A): CB 18.656 18.656 18.250 0.406 RESID 89 (A): H 8.500 8.500 7.700 0.800 RESID 90 (K): N 119.244 119.244 119.755 -0.511 RESID 90 (K): HA 4.044 4.044 3.930 0.114 RESID 90 (K): C 177.774 177.774 178.923 -1.149 RESID 90 (K): CA 59.078 59.078 59.841 -0.763 RESID 90 (K): CB 30.241 30.241 32.514 -2.273 RESID 90 (K): H 6.845 6.845 8.058 -1.213 RESID 91 (I): N 117.718 117.718 117.234 0.484 RESID 91 (I): HA 3.398 3.398 3.701 -0.303 RESID 91 (I): C 177.670 177.670 177.507 0.163 RESID 91 (I): CA 63.998 63.998 64.657 -0.659 RESID 91 (I): CB 37.801 37.801 37.091 0.710 RESID 91 (I): H 7.293 7.293 8.041 -0.748 RESID 92 (Y): N 121.868 121.868 121.928 -0.060 RESID 92 (Y): HA 4.123 4.123 4.083 0.040 RESID 92 (Y): C 178.781 178.781 177.513 1.268 RESID 92 (Y): CA 61.642 61.642 62.401 -0.759 RESID 92 (Y): CB 39.221 39.221 38.721 0.500 RESID 92 (Y): H 8.016 8.016 8.178 -0.162 RESID 93 (M): N 118.984 118.984 117.421 1.563 RESID 93 (M): HA 3.952 3.952 4.063 -0.111 RESID 93 (M): C 179.925 179.925 178.527 1.398 RESID 93 (M): CA 57.589 57.589 57.190 0.399 RESID 93 (M): CB 30.752 30.752 31.444 -0.692 RESID 93 (M): H 8.464 8.464 8.717 -0.253 RESID 94 (L): N 125.441 125.441 122.091 3.350 RESID 94 (L): HA 3.870 3.870 3.883 -0.013 RESID 94 (L): C 177.937 177.937 178.752 -0.815 RESID 94 (L): CA 58.761 58.761 58.028 0.733 RESID 94 (L): CB 41.762 41.762 41.513 0.249 RESID 94 (L): H 8.927 8.927 8.439 0.488 RESID 95 (N): N 119.066 119.066 117.657 1.409 RESID 95 (N): HA 4.262 4.262 4.357 -0.095 RESID 95 (N): CA 56.273 56.273 56.032 0.241 RESID 95 (N): CB 37.605 37.605 38.105 -0.500 RESID 95 (N): H 8.691 8.691 8.405 0.286 RESID 96 (F): HA 4.665 4.665 4.259 0.406 RESID 96 (F): CA 62.071 62.071 61.426 0.645 RESID 96 (F): H 8.317 8.317 8.018 0.299 RESID 97 (T): N 118.178 118.178 113.963 4.215 RESID 97 (T): HA 3.338 3.338 3.925 -0.587 RESID 97 (T): C 176.074 176.074 176.697 -0.623 RESID 97 (T): CA 67.986 67.986 66.348 1.638 RESID 97 (T): H 8.214 8.214 8.317 -0.103 RESID 98 (M): N 120.097 120.097 122.414 -2.317 RESID 98 (M): HA 4.403 4.403 4.015 0.388 RESID 98 (M): C 178.696 178.696 177.643 1.053 RESID 98 (M): CA 57.029 57.029 59.691 -2.662 RESID 98 (M): CB 29.898 29.898 32.488 -2.590 RESID 98 (M): H 8.885 8.885 8.362 0.523 RESID 99 (S): N 114.959 114.959 116.073 -1.114 RESID 99 (S): HA 4.199 4.199 4.122 0.077 RESID 99 (S): C 176.565 176.565 176.864 -0.299 RESID 99 (S): CA 61.965 61.965 62.147 -0.182 RESID 99 (S): CB 62.565 62.565 62.952 -0.387 RESID 99 (S): H 7.515 7.515 7.697 -0.182 RESID 100 (L): N 125.380 125.380 122.225 3.155 RESID 100 (L): HA 3.776 3.776 3.954 -0.178 RESID 100 (L): C 177.689 177.689 178.894 -1.205 RESID 100 (L): CA 58.057 58.057 57.645 0.412 RESID 100 (L): CB 41.550 41.550 41.560 -0.010 RESID 100 (L): H 7.400 7.400 7.576 -0.176 RESID 101 (Y): N 120.597 120.597 120.723 -0.126 RESID 101 (Y): HA 4.116 4.116 3.961 0.155 RESID 101 (Y): C 176.825 176.825 177.530 -0.705 RESID 101 (Y): CA 61.888 61.888 62.591 -0.703 RESID 101 (Y): CB 38.993 38.993 38.442 0.551 RESID 101 (Y): H 8.880 8.880 8.385 0.495 RESID 102 (N): N 116.869 116.869 117.084 -0.215 RESID 102 (N): HA 4.166 4.166 4.257 -0.091 RESID 102 (N): C 179.089 179.089 177.633 1.456 RESID 102 (N): CA 56.212 56.212 56.740 -0.528 RESID 102 (N): CB 37.734 37.734 38.368 -0.634 RESID 102 (N): H 8.543 8.543 8.002 0.541 RESID 103 (E): N 121.259 121.259 120.547 0.712 RESID 103 (E): HA 3.986 3.986 3.902 0.084 RESID 103 (E): C 179.968 179.968 178.802 1.166 RESID 103 (E): CA 59.517 59.517 59.543 -0.026 RESID 103 (E): CB 29.550 29.550 29.501 0.049 RESID 103 (E): H 7.872 7.872 8.003 -0.131 RESID 104 (K): N 120.268 120.268 119.708 0.560 RESID 104 (K): HA 4.046 4.046 4.177 -0.131 RESID 104 (K): C 178.355 178.355 178.957 -0.602 RESID 104 (K): CA 56.735 56.735 59.328 -2.593 RESID 104 (K): CB 29.113 29.113 32.401 -3.288 RESID 104 (K): H 8.384 8.384 8.174 0.210 RESID 105 (L): N 121.622 121.622 119.762 1.860 RESID 105 (L): HA 3.741 3.741 3.671 0.070 RESID 105 (L): C 180.552 180.552 178.686 1.866 RESID 105 (L): CA 58.172 58.172 57.917 0.255 RESID 105 (L): CB 41.030 41.030 41.299 -0.269 RESID 105 (L): H 8.400 8.400 7.637 0.763 RESID 106 (K): N 119.498 119.498 118.409 1.089 RESID 106 (K): HA 3.914 3.914 3.816 0.098 RESID 106 (K): C 178.419 178.419 179.076 -0.657 RESID 106 (K): CA 59.383 59.383 59.833 -0.450 RESID 106 (K): CB 31.808 31.808 32.014 -0.206 RESID 106 (K): H 7.067 7.067 7.580 -0.513 RESID 107 (Q): N 121.405 121.405 118.853 2.552 RESID 107 (Q): HA 3.851 3.851 3.965 -0.114 RESID 107 (Q): C 177.935 177.935 179.025 -1.090 RESID 107 (Q): CA 58.481 58.481 58.633 -0.152 RESID 107 (Q): CB 26.798 26.798 28.569 -1.771 RESID 107 (Q): H 7.460 7.460 7.726 -0.266 RESID 108 (L): N 119.561 119.561 118.793 0.768 RESID 108 (L): HA 3.801 3.801 3.792 0.009 RESID 108 (L): C 179.195 179.195 178.112 1.083 RESID 108 (L): CA 58.393 58.393 57.307 1.086 RESID 108 (L): CB 41.266 41.266 41.757 -0.491 RESID 108 (L): H 8.208 8.208 8.081 0.127 RESID 109 (K): N 118.535 118.535 116.609 1.926 RESID 109 (K): HA 4.252 4.252 4.148 0.104 RESID 109 (K): C 177.726 177.726 177.977 -0.251 RESID 109 (K): CA 58.730 58.730 58.539 0.191 RESID 109 (K): CB 32.410 32.410 32.906 -0.496 RESID 109 (K): H 7.168 7.168 7.617 -0.449 RESID 110 (D): N 117.463 117.463 116.285 1.178 RESID 110 (D): HA 4.605 4.605 4.694 -0.089 RESID 110 (D): C 177.360 177.360 176.496 0.864 RESID 110 (D): CA 55.896 55.896 54.443 1.454 RESID 110 (D): CB 42.577 42.577 42.143 0.434 RESID 110 (D): H 7.861 7.861 8.194 -0.333 RESID 111 (G): N 113.059 113.059 108.945 4.114 RESID 111 (G): CA 42.052 42.052 43.010 -0.958 RESID 111 (G): H 8.479 8.479 7.706 0.773 RESID 112 (P): HA 4.463 4.463 4.082 0.381 RESID 112 (P): C 175.090 175.090 175.669 -0.579 RESID 112 (P): CA 61.364 61.364 62.081 -0.718 RESID 112 (P): CB 34.850 34.850 32.820 2.030 RESID 113 (W): N 123.164 123.164 121.664 1.500 RESID 113 (W): HA 4.710 4.710 4.721 -0.011 RESID 113 (W): C 174.605 174.605 175.183 -0.578 RESID 113 (W): CA 57.905 57.905 57.262 0.643 RESID 113 (W): CB 27.293 27.293 30.400 -3.107 RESID 113 (W): H 8.687 8.687 8.465 0.222 RESID 114 (D): N 121.356 121.356 121.699 -0.343 RESID 114 (D): HA 4.861 4.861 4.938 -0.077 RESID 114 (D): CA 52.249 52.249 52.934 -0.685 RESID 114 (D): CB 43.141 43.141 44.236 -1.095 RESID 114 (D): H 6.985 6.985 8.334 -1.349 RESID 115 (V): N 118.649 118.649 118.779 -0.130 RESID 115 (V): HA 3.842 3.842 3.884 -0.042 RESID 115 (V): C 177.739 177.739 177.389 0.350 RESID 115 (V): CA 65.569 65.569 65.484 0.085 RESID 115 (V): CB 31.677 31.677 32.178 -0.501 RESID 115 (V): H 8.206 8.206 8.396 -0.190 RESID 116 (M): N 120.401 120.401 117.619 2.782 RESID 116 (M): HA 4.303 4.303 4.182 0.121 RESID 116 (M): C 179.269 179.269 178.182 1.087 RESID 116 (M): CA 57.634 57.634 59.002 -1.368 RESID 116 (M): CB 30.414 30.414 31.962 -1.548 RESID 116 (M): H 7.642 7.642 8.147 -0.505 RESID 117 (L): N 125.503 125.503 119.028 6.475 RESID 117 (L): HA 4.245 4.245 4.068 0.177 RESID 117 (L): C 178.445 178.445 179.242 -0.797 RESID 117 (L): CA 58.200 58.200 57.829 0.371 RESID 117 (L): CB 40.089 40.089 41.258 -1.169 RESID 117 (L): H 8.157 8.157 7.560 0.597 RESID 118 (K): N 119.052 119.052 118.900 0.152 RESID 118 (K): HA 3.805 3.805 3.975 -0.170 RESID 118 (K): C 178.251 178.251 179.341 -1.090 RESID 118 (K): CA 60.526 60.526 59.963 0.563 RESID 118 (K): CB 32.128 32.128 32.092 0.036 RESID 118 (K): H 7.400 7.400 7.466 -0.066 RESID 119 (R): N 117.999 117.999 119.114 -1.115 RESID 119 (R): HA 4.220 4.220 4.283 -0.063 RESID 119 (R): C 180.441 180.441 179.080 1.361 RESID 119 (R): CA 59.817 59.817 59.660 0.157 RESID 119 (R): CB 30.085 30.085 30.245 -0.160 RESID 119 (R): H 8.265 8.265 7.934 0.331 RESID 120 (S): N 118.073 118.073 116.168 1.905 RESID 120 (S): HA 4.182 4.182 4.337 -0.155 RESID 120 (S): C 176.215 176.215 176.526 -0.311 RESID 120 (S): CA 62.817 62.817 61.703 1.113 RESID 120 (S): CB 63.550 63.550 62.405 1.145 RESID 120 (S): H 8.633 8.633 7.974 0.659 RESID 121 (L): N 125.029 125.029 123.044 1.985 RESID 121 (L): HA 4.219 4.219 4.002 0.217 RESID 121 (L): C 179.679 179.679 178.732 0.947 RESID 121 (L): CA 58.849 58.849 57.851 0.998 RESID 121 (L): CB 40.774 40.774 41.313 -0.539 RESID 121 (L): H 8.313 8.313 7.630 0.683 RESID 122 (W): N 120.217 120.217 119.765 0.452 RESID 122 (W): HA 4.340 4.340 4.394 -0.054 RESID 122 (W): C 177.527 177.527 178.894 -1.367 RESID 122 (W): CA 61.758 61.758 61.486 0.272 RESID 122 (W): CB 29.648 29.648 29.034 0.614 RESID 122 (W): H 7.928 7.928 7.939 -0.011 RESID 123 (C): N 119.669 119.669 118.651 1.018 RESID 123 (C): HA 4.207 4.207 4.315 -0.108 RESID 123 (C): C 177.057 177.057 177.098 -0.041 RESID 123 (C): CA 62.600 62.600 63.878 -1.278 RESID 123 (C): CB 25.899 25.899 27.357 -1.458 RESID 123 (C): H 8.273 8.273 8.202 0.071 RESID 124 (C): N 116.898 116.898 119.989 -3.091 RESID 124 (C): HA 3.848 3.848 4.076 -0.228 RESID 124 (C): C 175.759 175.759 177.028 -1.269 RESID 124 (C): CA 65.653 65.653 64.867 0.786 RESID 124 (C): CB 27.517 27.517 27.649 -0.132 RESID 124 (C): H 8.122 8.122 8.471 -0.349 RESID 125 (I): N 120.498 120.498 120.440 0.058 RESID 125 (I): HA 3.588 3.588 3.628 -0.040 RESID 125 (I): C 179.337 179.337 177.631 1.706 RESID 125 (I): CA 67.594 67.594 65.764 1.830 RESID 125 (I): CB 37.679 37.679 37.616 0.063 RESID 125 (I): H 8.092 8.092 8.560 -0.468 RESID 126 (D): N 125.084 125.084 121.491 3.593 RESID 126 (D): HA 4.617 4.617 4.489 0.128 RESID 126 (D): C 178.299 178.299 179.170 -0.871 RESID 126 (D): CA 59.004 59.004 57.270 1.734 RESID 126 (D): CB 40.296 40.296 40.059 0.237 RESID 126 (D): H 9.049 9.049 7.927 1.122 RESID 127 (L): N 122.591 122.591 120.368 2.223 RESID 127 (L): HA 3.867 3.867 4.030 -0.163 RESID 127 (L): C 179.655 179.655 179.150 0.505 RESID 127 (L): CA 58.661 58.661 58.060 0.601 RESID 127 (L): CB 42.194 42.194 41.829 0.365 RESID 127 (L): H 8.888 8.888 7.809 1.079 RESID 128 (F): N 117.498 117.498 118.706 -1.208 RESID 128 (F): HA 4.322 4.322 4.186 0.136 RESID 128 (F): C 178.533 178.533 177.829 0.704 RESID 128 (F): CA 60.932 60.932 62.322 -1.390 RESID 128 (F): CB 39.053 39.053 39.344 -0.291 RESID 128 (F): H 8.947 8.947 8.088 0.859 RESID 129 (S): N 115.398 115.398 115.814 -0.416 RESID 129 (S): HA 4.046 4.046 4.310 -0.264 RESID 129 (S): C 175.168 175.168 177.364 -2.196 RESID 129 (S): CA 63.015 63.015 61.994 1.021 RESID 129 (S): H 8.578 8.578 9.094 -0.516 RESID 130 (C): N 125.556 125.556 121.753 3.803 RESID 130 (C): HA 4.109 4.109 4.332 -0.223 RESID 130 (C): C 175.294 175.294 177.200 -1.906 RESID 130 (C): CA 61.438 61.438 64.251 -2.813 RESID 130 (C): CB 27.050 27.050 27.333 -0.283 RESID 130 (C): H 8.289 8.289 8.667 -0.378 RESID 131 (I): N 120.232 120.232 121.133 -0.901 RESID 131 (I): HA 4.033 4.033 4.061 -0.028 RESID 131 (I): C 177.297 177.297 178.714 -1.417 RESID 131 (I): CA 64.652 64.652 65.630 -0.978 RESID 131 (I): CB 39.102 39.102 38.023 1.079 RESID 131 (I): H 7.943 7.943 8.076 -0.133 RESID 132 (L): N 116.422 116.422 120.802 -4.380 RESID 132 (L): HA 3.845 3.845 4.040 -0.195 RESID 132 (L): C 177.816 177.816 178.478 -0.662 RESID 132 (L): CA 57.078 57.078 58.219 -1.141 RESID 132 (L): CB 42.213 42.213 41.643 0.570 RESID 132 (L): H 7.846 7.846 8.287 -0.441 RESID 133 (H): N 116.929 116.929 118.952 -2.023 RESID 133 (H): HA 4.139 4.139 4.262 -0.123 RESID 133 (H): C 178.669 178.669 177.471 1.198 RESID 133 (H): CA 59.736 59.736 59.973 -0.237 RESID 133 (H): CB 33.152 33.152 30.456 2.696 RESID 133 (H): H 7.822 7.822 8.171 -0.349 RESID 134 (L): N 116.898 116.898 120.113 -3.215 RESID 134 (L): HA 3.733 3.733 4.126 -0.393 RESID 134 (L): C 179.402 179.402 179.064 0.338 RESID 134 (L): CA 57.227 57.227 57.837 -0.610 RESID 134 (L): CB 39.539 39.539 42.000 -2.461 RESID 134 (L): H 8.688 8.688 7.819 0.869 RESID 135 (W): N 115.602 115.602 117.832 -2.230 RESID 135 (W): HA 5.008 5.008 4.603 0.405 RESID 135 (W): C 175.022 175.022 178.072 -3.050 RESID 135 (W): CA 59.426 59.426 58.255 1.171 RESID 135 (W): CB 27.085 27.085 29.259 -2.174 RESID 135 (W): H 7.638 7.638 8.455 -0.817 RESID 136 (K): N 119.721 119.721 122.785 -3.064 RESID 136 (K): HA 3.816 3.816 3.957 -0.141 RESID 136 (K): C 178.279 178.279 178.345 -0.066 RESID 136 (K): CA 60.193 60.193 59.741 0.452 RESID 136 (K): CB 33.057 33.057 31.822 1.235 RESID 136 (K): H 6.538 6.538 8.445 -1.907 RESID 137 (E): N 115.407 115.407 116.300 -0.893 RESID 137 (E): HA 4.167 4.167 4.139 0.028 RESID 137 (E): C 176.700 176.700 177.408 -0.708 RESID 137 (E): CA 57.850 57.850 58.556 -0.706 RESID 137 (E): CB 29.160 29.160 29.057 0.103 RESID 137 (E): H 8.596 8.596 8.127 0.469 RESID 138 (N): N 116.669 116.669 116.495 0.174 RESID 138 (N): HA 4.906 4.906 4.827 0.079 RESID 138 (N): C 173.481 173.481 174.854 -1.373 RESID 138 (N): CA 52.814 52.814 53.855 -1.041 RESID 138 (N): CB 40.837 40.837 39.620 1.217 RESID 138 (N): H 8.343 8.343 8.224 0.119 RESID 139 (I): N 120.703 120.703 120.415 0.288 RESID 139 (I): HA 4.344 4.344 4.301 0.043 RESID 139 (I): C 175.241 175.241 175.934 -0.693 RESID 139 (I): CA 60.792 60.792 58.527 2.265 RESID 139 (I): CB 40.274 40.274 38.713 1.561 RESID 139 (I): H 7.167 7.167 7.612 -0.445 RESID 140 (S): N 123.284 123.284 120.162 3.122 RESID 140 (S): HA 4.345 4.345 4.541 -0.196 RESID 140 (S): CA 58.095 58.095 57.443 0.652 RESID 140 (S): CB 65.370 65.370 65.114 0.256 RESID 140 (S): H 8.727 8.727 8.494 0.233 RESID 142 (T): N 113.868 113.868 115.123 -1.255 RESID 142 (T): HA 3.976 3.976 4.128 -0.152 RESID 142 (T): C 177.559 177.559 176.828 0.731 RESID 142 (T): CA 66.007 66.007 66.021 -0.014 RESID 142 (T): CB 68.530 68.530 68.336 0.194 RESID 142 (T): H 8.243 8.243 8.092 0.151 RESID 143 (S): N 120.786 120.786 118.428 2.358 RESID 143 (S): C 175.844 175.844 176.803 -0.959 RESID 143 (S): CA 62.102 62.102 61.876 0.226 RESID 143 (S): CB 63.086 63.086 62.443 0.643 RESID 143 (S): H 7.915 7.915 8.559 -0.644 RESID 144 (T): N 120.946 120.946 118.657 2.289 RESID 144 (T): HA 4.299 4.299 4.058 0.241 RESID 144 (T): C 175.874 175.874 175.881 -0.007 RESID 144 (T): CA 67.487 67.487 66.838 0.648 RESID 144 (T): CB 68.485 68.485 68.698 -0.213 RESID 144 (T): H 8.746 8.746 8.548 0.198 RESID 145 (N): N 120.069 120.069 119.666 0.403 RESID 145 (N): HA 4.308 4.308 4.409 -0.101 RESID 145 (N): C 177.917 177.917 177.481 0.436 RESID 145 (N): CA 56.337 56.337 56.643 -0.306 RESID 145 (N): CB 38.100 38.100 38.666 -0.566 RESID 145 (N): H 7.940 7.940 7.886 0.054 RESID 146 (S): N 116.905 116.905 116.731 0.174 RESID 146 (S): HA 3.936 3.936 4.187 -0.251 RESID 146 (S): C 176.963 176.963 176.893 0.070 RESID 146 (S): CA 61.997 61.997 61.501 0.496 RESID 146 (S): CB 62.879 62.879 63.187 -0.308 RESID 146 (S): H 7.951 7.951 7.784 0.167 RESID 147 (L): N 123.253 123.253 122.603 0.650 RESID 147 (L): HA 3.875 3.875 4.001 -0.126 RESID 147 (L): C 178.726 178.726 179.282 -0.556 RESID 147 (L): CA 58.580 58.580 57.514 1.066 RESID 147 (L): CB 40.860 40.860 41.692 -0.832 RESID 147 (L): H 8.168 8.168 7.674 0.494 RESID 148 (Q): N 118.212 118.212 118.461 -0.249 RESID 148 (Q): HA 3.817 3.817 4.044 -0.227 RESID 148 (Q): C 179.686 179.686 178.204 1.482 RESID 148 (Q): CA 59.243 59.243 58.563 0.680 RESID 148 (Q): CB 27.720 27.720 27.888 -0.168 RESID 148 (Q): H 8.295 8.295 8.834 -0.539 RESID 149 (K): N 120.770 120.770 120.804 -0.034 RESID 149 (K): HA 3.901 3.901 3.969 -0.068 RESID 149 (K): C 178.006 178.006 178.708 -0.702 RESID 149 (K): CA 59.532 59.532 59.142 0.390 RESID 149 (K): CB 31.892 31.892 32.225 -0.333 RESID 149 (K): H 7.955 7.955 8.224 -0.269 RESID 150 (R): N 119.244 119.244 118.961 0.283 RESID 150 (R): HA 3.840 3.840 3.959 -0.119 RESID 150 (R): C 178.858 178.858 178.446 0.412 RESID 150 (R): CA 59.371 59.371 59.333 0.038 RESID 150 (R): CB 28.804 28.804 29.809 -1.005 RESID 150 (R): H 7.020 7.020 7.521 -0.501 RESID 151 (I): N 121.183 121.183 120.424 0.759 RESID 151 (I): HA 3.359 3.359 3.516 -0.157 RESID 151 (I): C 177.327 177.327 177.906 -0.579 RESID 151 (I): CA 67.196 67.196 65.141 2.054 RESID 151 (I): CB 38.272 38.272 37.544 0.728 RESID 151 (I): H 7.574 7.574 7.672 -0.098 RESID 152 (K): N 119.521 119.521 119.551 -0.030 RESID 152 (K): HA 3.773 3.773 3.943 -0.170 RESID 152 (K): C 178.016 178.016 179.021 -1.005 RESID 152 (K): CA 59.830 59.830 59.128 0.702 RESID 152 (K): CB 31.581 31.581 31.706 -0.125 RESID 152 (K): H 7.629 7.629 8.189 -0.560 RESID 153 (Y): N 120.178 120.178 121.263 -1.085 RESID 153 (Y): HA 4.072 4.072 4.182 -0.110 RESID 153 (Y): C 178.195 178.195 177.905 0.290 RESID 153 (Y): CA 61.316 61.316 62.262 -0.946 RESID 153 (Y): CB 37.273 37.273 38.348 -1.075 RESID 153 (Y): H 8.407 8.407 7.856 0.551 RESID 154 (C): N 117.013 117.013 117.906 -0.893 RESID 154 (C): HA 4.072 4.072 4.005 0.067 RESID 154 (C): C 176.827 176.827 176.460 0.367 RESID 154 (C): CA 65.780 65.780 64.045 1.735 RESID 154 (C): CB 28.160 28.160 27.605 0.555 RESID 154 (C): H 8.291 8.291 7.929 0.362 RESID 155 (K): N 118.753 118.753 121.038 -2.285 RESID 155 (K): HA 3.671 3.671 3.846 -0.175 RESID 155 (K): C 179.904 179.904 178.827 1.077 RESID 155 (K): CA 60.484 60.484 59.499 0.985 RESID 155 (K): CB 31.943 31.943 32.248 -0.305 RESID 155 (K): H 7.934 7.934 7.985 -0.051 RESID 156 (I): N 123.873 123.873 120.260 3.613 RESID 156 (I): HA 3.584 3.584 3.536 0.048 RESID 156 (I): C 179.501 179.501 177.462 2.039 RESID 156 (I): CA 65.240 65.240 65.416 -0.176 RESID 156 (I): CB 37.642 37.642 37.924 -0.282 RESID 156 (I): H 8.314 8.314 8.573 -0.259 RESID 157 (Y): N 121.132 121.132 119.854 1.278 RESID 157 (Y): HA 4.165 4.165 3.944 0.221 RESID 157 (Y): C 178.558 178.558 177.384 1.174 RESID 157 (Y): CA 62.110 62.110 61.944 0.166 RESID 157 (Y): H 8.442 8.442 7.612 0.830 RESID 158 (L): N 120.964 120.964 119.650 1.314 RESID 158 (L): HA 3.912 3.912 3.801 0.111 RESID 158 (L): C 180.130 180.130 178.614 1.516 RESID 158 (L): CA 58.686 58.686 57.699 0.987 RESID 158 (L): CB 41.730 41.730 41.501 0.229 RESID 158 (L): H 8.469 8.469 7.734 0.735 RESID 159 (S): N 116.653 116.653 114.347 2.306 RESID 159 (S): HA 4.246 4.246 4.045 0.201 RESID 159 (S): CA 61.460 61.460 61.942 -0.482 RESID 159 (S): CB 62.849 62.849 62.855 -0.006 RESID 159 (S): H 7.758 7.758 8.331 -0.573 RESID 160 (K): CA 57.373 57.373 59.386 -2.013 RESID 160 (K): CB 29.832 29.832 32.136 -2.304 RESID 160 (K): H 8.425 8.425 7.550 0.875 RESID 161 (L): N 121.686 121.686 118.901 2.785 RESID 161 (L): HA 4.163 4.163 3.799 0.364 RESID 161 (L): C 180.224 180.224 178.936 1.288 RESID 161 (L): CA 57.584 57.584 57.626 -0.042 RESID 161 (L): CB 41.462 41.462 41.428 0.034 RESID 161 (L): H 8.323 8.323 7.515 0.808 RESID 162 (A): N 123.102 123.102 120.858 2.244 RESID 162 (A): HA 4.130 4.130 4.022 0.108 RESID 162 (A): C 179.487 179.487 179.043 0.444 RESID 162 (A): CA 54.744 54.744 54.696 0.048 RESID 162 (A): CB 18.403 18.403 18.357 0.046 RESID 162 (A): H 7.978 7.978 7.578 0.400 RESID 163 (K): N 116.069 116.069 117.495 -1.426 RESID 163 (K): HA 4.223 4.223 4.227 -0.004 RESID 163 (K): C 176.987 176.987 176.545 0.442 RESID 163 (K): CA 56.606 56.606 56.308 0.298 RESID 163 (K): CB 33.206 33.206 32.977 0.229 RESID 163 (K): H 7.697 7.697 7.729 -0.032 RESID 164 (G): N 108.540 108.540 106.662 1.878 RESID 164 (G): C 174.721 174.721 173.753 0.968 RESID 164 (G): CA 45.791 45.791 44.811 0.980 RESID 164 (G): H 7.772 7.772 7.446 0.326 RESID 165 (E): N 119.886 119.886 120.722 -0.836 RESID 165 (E): HA 4.050 4.050 4.368 -0.318 RESID 165 (E): C 176.027 176.027 175.040 0.987 RESID 165 (E): CA 56.853 56.853 55.084 1.769 RESID 165 (E): CB 30.338 30.338 30.947 -0.609 RESID 165 (E): H 8.065 8.065 7.767 0.298 RESID 166 (I): N 117.926 117.926 122.800 -4.874 RESID 166 (I): HA 3.902 3.902 3.990 -0.088 RESID 166 (I): C 174.138 174.138 176.679 -2.541 RESID 166 (I): CA 60.455 60.455 58.471 1.984 RESID 166 (I): CB 40.202 40.202 38.809 1.393 RESID 166 (I): H 7.282 7.282 8.175 -0.893 N HA C CA CB H RESID 3 (S): 0.352 0.036 0.124 -0.808 0.127 -0.728 RESID 4 (N): 2.575 -0.053 -0.691 -0.292 0.059 -0.149 RESID 5 (A): -0.933 -0.426 -0.451 0.839 -0.761 1.003 RESID 6 (A): -3.790 -0.217 1.025 0.327 -0.333 0.084 RESID 7 (R): 2.001 -0.197 0.658 0.992 -0.457 -0.433 RESID 8 (V): 3.008 -0.425 0.181 0.945 -0.251 0.358 RESID 9 (V): -0.250 -0.352 -0.576 1.002 0.924 0.545 RESID 10 (A): 0.288 -0.153 1.017 -0.047 -0.506 -0.073 RESID 11 (T): 2.575 -0.226 -0.720 -0.024 -0.299 0.011 RESID 12 (A): 1.105 -0.110 -0.014 0.432 0.904 0.030 RESID 13 (K): -1.538 ----- 0.969 -0.880 -0.705 0.336 RESID 14 (D): 1.904 -0.040 0.997 0.597 -0.390 0.007 RESID 15 (F): 1.363 0.171 0.465 0.339 -1.398 0.056 RESID 16 (D): 1.846 -0.430 1.599 1.208 0.813 0.356 RESID 17 (K): 0.274 -0.061 0.044 0.410 0.016 0.152 RESID 18 (V): -6.155 0.460 -0.381 -2.511 -1.006 -0.319 RESID 19 (G): 2.446 ----- 0.007 0.173 ----- 0.065 RESID 20 (L): 2.594 -0.410 0.895 -0.558 -0.006 0.175 RESID 21 (G): -1.956 ----- 0.034 -0.252 ----- 0.102 RESID 22 (I): -0.454 0.046 -0.979 -1.911 -1.307 0.552 RESID 23 (I): 0.771 -0.134 0.009 1.853 0.514 -0.794 RESID 24 (G): -4.494 ----- -0.377 0.849 ----- 0.009 RESID 25 (Y): 0.538 -0.167 -0.819 0.755 0.205 -0.127 RESID 26 (Y): -2.764 0.026 1.349 2.203 -1.128 -0.146 RESID 27 (L): 1.671 0.315 ----- 0.377 1.859 0.518 RESID 28 (Q): -0.242 -0.147 -1.199 -0.247 1.136 0.378 RESID 29 (L): 2.506 0.253 ----- 1.063 0.764 0.609 RESID 30 (Y): -0.658 ----- -1.443 -1.579 0.847 0.587 RESID 31 (A): -0.752 -0.444 0.000 0.212 -0.321 0.129 RESID 32 (V): 0.181 -0.284 ----- 1.408 -0.413 0.479 RESID 33 (E): -1.255 0.173 0.890 0.758 ----- -0.103 RESID 34 (L): -0.206 -0.148 2.244 0.049 -0.099 0.565 RESID 35 (I): 2.208 -0.070 -0.359 0.420 0.886 0.641 RESID 36 (L): -3.215 -0.030 -0.197 -1.069 -1.395 0.625 RESID 37 (S): 3.658 -0.424 -0.031 1.330 0.252 -0.179 RESID 38 (E): 1.272 -0.020 0.329 0.068 -0.759 -0.225 RESID 39 (E): 3.303 -0.135 1.020 1.651 -0.307 0.120 RESID 40 (D): -0.786 0.089 -0.817 -1.761 -0.834 0.014 RESID 41 (R): -1.921 -0.229 -0.356 0.299 -0.931 -0.620 RESID 42 (S): 3.803 -0.518 ----- -1.681 1.530 0.261 RESID 43 (Q): ----- -0.028 0.896 0.402 -0.682 ----- RESID 44 (E): 0.974 0.022 1.050 0.701 -0.134 0.777 RESID 45 (M): 2.560 0.236 2.931 -2.060 0.102 -0.030 RESID 46 (T): 4.095 0.243 ----- -0.463 0.659 0.412 RESID 47 (A): ----- -0.004 1.084 0.443 -0.596 0.502 RESID 48 (L): 1.520 0.207 0.481 0.250 -0.898 0.210 RESID 49 (A): -0.388 -0.209 -0.763 0.358 -0.214 0.142 RESID 50 (T): -2.137 0.075 -1.488 -0.630 0.239 -0.023 RESID 51 (E): 0.559 0.054 1.241 -0.026 -0.054 0.197 RESID 52 (L): 1.675 0.066 ----- 0.397 0.297 0.946 RESID 53 (L): -0.399 ----- 1.321 ----- ----- 0.559 RESID 54 (D): 1.974 ----- 0.782 ----- ----- -0.022 RESID 55 (T): 3.336 -0.357 ----- 0.798 -0.199 0.567 RESID 56 (I): 1.656 0.120 ----- 0.111 0.503 1.226 RESID 57 (E): ----- ----- ----- ----- 0.174 ----- RESID 58 (A): ----- -0.122 0.477 0.474 -0.369 -0.727 RESID 59 (F): 2.118 0.098 ----- -0.215 0.090 -0.464 RESID 60 (K): ----- -0.415 0.487 0.577 -0.309 ----- RESID 61 (K): 2.278 -0.270 1.150 1.699 0.629 -0.029 RESID 62 (E): -0.046 -0.006 0.386 -0.081 -0.009 0.340 RESID 63 (I): 1.206 -0.073 0.386 -1.238 -1.886 0.401 RESID 64 (G): 0.733 ----- 0.357 -0.353 ----- -0.208 RESID 65 (G): 1.442 ----- -1.024 0.019 ----- -0.260 RESID 66 (E): -0.029 0.074 -1.589 -1.702 0.547 0.447 RESID 67 (S): 1.506 0.067 -1.715 -1.596 1.190 0.068 RESID 68 (E): 1.997 0.174 -0.731 -1.906 0.714 -0.369 RESID 69 (A): 4.251 0.087 -0.082 -1.121 0.389 0.569 RESID 70 (E): 3.140 -0.285 1.533 1.763 -1.524 0.815 RESID 71 (D): -1.486 0.231 -0.497 -1.047 1.315 -0.639 RESID 72 (S): 1.970 0.280 -0.951 -2.139 0.703 -0.353 RESID 73 (D): 0.465 0.508 -0.949 -2.716 1.363 -0.206 RESID 74 (K): 2.977 0.116 -1.204 -1.525 -0.449 0.398 RESID 75 (S): 0.349 0.041 -0.868 -1.791 0.224 0.115 RESID 76 (L): 2.374 0.256 -0.589 -1.316 0.133 -0.287 RESID 77 (H): 1.695 0.071 -0.645 -0.575 0.402 0.051 RESID 78 (V): 2.273 0.011 ----- -1.425 0.263 -0.015 RESID 79 (M): 1.055 -0.080 -1.495 -1.010 0.516 0.148 RESID 80 (N): -1.339 -0.695 -0.459 0.995 0.249 -0.699 RESID 81 (T): -3.635 -0.162 -0.806 -1.142 0.217 -0.282 RESID 82 (L): -0.920 -0.076 -0.290 -0.792 -0.042 -0.028 RESID 83 (I): 2.077 0.299 -1.067 -0.756 -0.545 -0.205 RESID 84 (H): -0.712 0.216 -0.001 -0.120 1.191 -0.952 RESID 85 (D): 2.058 -0.195 -0.986 -0.754 0.529 0.676 RESID 86 (Q): -2.788 -0.080 1.248 -1.651 -0.015 0.176 RESID 87 (E): 2.925 0.059 -0.601 -0.770 0.562 -0.815 RESID 88 (K): 0.633 -0.373 1.181 0.700 0.299 -0.027 RESID 89 (A): 1.348 -0.450 -2.178 0.666 0.406 0.800 RESID 90 (K): -0.511 0.114 -1.149 -0.763 -2.273 -1.213 RESID 91 (I): 0.484 -0.303 0.163 -0.659 0.710 -0.748 RESID 92 (Y): -0.060 0.040 1.268 -0.759 0.500 -0.162 RESID 93 (M): 1.563 -0.111 1.398 0.399 -0.692 -0.253 RESID 94 (L): 3.350 -0.013 -0.815 0.733 0.249 0.488 RESID 95 (N): 1.409 -0.095 ----- 0.241 -0.500 0.286 RESID 96 (F): ----- 0.406 ----- 0.645 ----- 0.299 RESID 97 (T): 4.215 -0.587 -0.623 1.638 ----- -0.103 RESID 98 (M): -2.317 0.388 1.053 -2.662 -2.590 0.523 RESID 99 (S): -1.114 0.077 -0.299 -0.182 -0.387 -0.182 RESID 100 (L): 3.155 -0.178 -1.205 0.412 -0.010 -0.176 RESID 101 (Y): -0.126 0.155 -0.705 -0.703 0.551 0.495 RESID 102 (N): -0.215 -0.091 1.456 -0.528 -0.634 0.541 RESID 103 (E): 0.712 0.084 1.166 -0.026 0.049 -0.131 RESID 104 (K): 0.560 -0.131 -0.602 -2.593 -3.288 0.210 RESID 105 (L): 1.860 0.070 1.866 0.255 -0.269 0.763 RESID 106 (K): 1.089 0.098 -0.657 -0.450 -0.206 -0.513 RESID 107 (Q): 2.552 -0.114 -1.090 -0.152 -1.771 -0.266 RESID 108 (L): 0.768 0.009 1.083 1.086 -0.491 0.127 RESID 109 (K): 1.926 0.104 -0.251 0.191 -0.496 -0.449 RESID 110 (D): 1.178 -0.089 0.864 1.454 0.434 -0.333 RESID 111 (G): 4.114 ----- ----- -0.958 ----- 0.773 RESID 112 (P): ----- 0.381 -0.579 -0.718 2.030 ----- RESID 113 (W): 1.500 -0.011 -0.578 0.643 -3.107 0.222 RESID 114 (D): -0.343 -0.077 ----- -0.685 -1.095 -1.349 RESID 115 (V): -0.130 -0.042 0.350 0.085 -0.501 -0.190 RESID 116 (M): 2.782 0.121 1.087 -1.368 -1.548 -0.505 RESID 117 (L): 6.475 0.177 -0.797 0.371 -1.169 0.597 RESID 118 (K): 0.152 -0.170 -1.090 0.563 0.036 -0.066 RESID 119 (R): -1.115 -0.063 1.361 0.157 -0.160 0.331 RESID 120 (S): 1.905 -0.155 -0.311 1.113 1.145 0.659 RESID 121 (L): 1.985 0.217 0.947 0.998 -0.539 0.683 RESID 122 (W): 0.452 -0.054 -1.367 0.272 0.614 -0.011 RESID 123 (C): 1.018 -0.108 -0.041 -1.278 -1.458 0.071 RESID 124 (C): -3.091 -0.228 -1.269 0.786 -0.132 -0.349 RESID 125 (I): 0.058 -0.040 1.706 1.830 0.063 -0.468 RESID 126 (D): 3.593 0.128 -0.871 1.734 0.237 1.122 RESID 127 (L): 2.223 -0.163 0.505 0.601 0.365 1.079 RESID 128 (F): -1.208 0.136 0.704 -1.390 -0.291 0.859 RESID 129 (S): -0.416 -0.264 -2.196 1.021 ----- -0.516 RESID 130 (C): 3.803 -0.223 -1.906 -2.813 -0.283 -0.378 RESID 131 (I): -0.901 -0.028 -1.417 -0.978 1.079 -0.133 RESID 132 (L): -4.380 -0.195 -0.662 -1.141 0.570 -0.441 RESID 133 (H): -2.023 -0.123 1.198 -0.237 2.696 -0.349 RESID 134 (L): -3.215 -0.393 0.338 -0.610 -2.461 0.869 RESID 135 (W): -2.230 0.405 -3.050 1.171 -2.174 -0.817 RESID 136 (K): -3.064 -0.141 -0.066 0.452 1.235 -1.907 RESID 137 (E): -0.893 0.028 -0.708 -0.706 0.103 0.469 RESID 138 (N): 0.174 0.079 -1.373 -1.041 1.217 0.119 RESID 139 (I): 0.288 0.043 -0.693 2.265 1.561 -0.445 RESID 140 (S): 3.122 -0.196 ----- 0.652 0.256 0.233 RESID 142 (T): -1.255 -0.152 0.731 -0.014 0.194 0.151 RESID 143 (S): 2.358 ----- -0.959 0.226 0.643 -0.644 RESID 144 (T): 2.289 0.241 -0.007 0.648 -0.213 0.198 RESID 145 (N): 0.403 -0.101 0.436 -0.306 -0.566 0.054 RESID 146 (S): 0.174 -0.251 0.070 0.496 -0.308 0.167 RESID 147 (L): 0.650 -0.126 -0.556 1.066 -0.832 0.494 RESID 148 (Q): -0.249 -0.227 1.482 0.680 -0.168 -0.539 RESID 149 (K): -0.034 -0.068 -0.702 0.390 -0.333 -0.269 RESID 150 (R): 0.283 -0.119 0.412 0.038 -1.005 -0.501 RESID 151 (I): 0.759 -0.157 -0.579 2.054 0.728 -0.098 RESID 152 (K): -0.030 -0.170 -1.005 0.702 -0.125 -0.560 RESID 153 (Y): -1.085 -0.110 0.290 -0.946 -1.075 0.551 RESID 154 (C): -0.893 0.067 0.367 1.735 0.555 0.362 RESID 155 (K): -2.285 -0.175 1.077 0.985 -0.305 -0.051 RESID 156 (I): 3.613 0.048 2.039 -0.176 -0.282 -0.259 RESID 157 (Y): 1.278 0.221 1.174 0.166 ----- 0.830 RESID 158 (L): 1.314 0.111 1.516 0.987 0.229 0.735 RESID 159 (S): 2.306 0.201 ----- -0.482 -0.006 -0.573 RESID 160 (K): ----- ----- ----- -2.013 -2.304 0.875 RESID 161 (L): 2.785 0.364 1.288 -0.042 0.034 0.808 RESID 162 (A): 2.244 0.108 0.444 0.048 0.046 0.400 RESID 163 (K): -1.426 -0.004 0.442 0.298 0.229 -0.032 RESID 164 (G): 1.878 ----- 0.968 0.980 ----- 0.326 RESID 165 (E): -0.836 -0.318 0.987 1.769 -0.609 0.298 RESID 166 (I): -4.874 -0.088 -2.541 1.984 1.393 -0.893 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 156 Average Difference: -0.621 +/- 2.061 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 150 Average Difference: 0.043 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 146 Average Difference: -0.002 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 161 Average Difference: 0.027 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 150 Average Difference: 0.092 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 160 Average Difference: -0.059 +/- 0.515 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.704 -0.893 RESID 2 (A): HA 4.023 4.023 4.046 -0.023 RESID 2 (A): C 179.915 179.915 178.825 1.090 RESID 2 (A): CA 55.117 55.117 55.206 -0.089 RESID 2 (A): CB 18.539 18.539 18.385 0.154 RESID 2 (A): H 8.509 8.509 8.675 -0.166 RESID 3 (S): N 115.308 115.308 113.993 1.315 RESID 3 (S): HA 4.097 4.097 4.130 -0.033 RESID 3 (S): C 176.706 176.706 176.292 0.414 RESID 3 (S): CA 60.665 60.665 61.014 -0.349 RESID 3 (S): CB 62.710 62.710 62.829 -0.119 RESID 3 (S): H 7.996 7.996 8.475 -0.479 RESID 4 (N): N 122.688 122.688 120.142 2.546 RESID 4 (N): HA 4.304 4.304 4.418 -0.114 RESID 4 (N): C 176.258 176.258 177.204 -0.946 RESID 4 (N): CA 55.701 55.701 56.298 -0.597 RESID 4 (N): CB 38.177 38.177 38.105 0.072 RESID 4 (N): H 8.075 8.075 8.262 -0.187 RESID 5 (A): N 121.900 121.900 121.610 0.290 RESID 5 (A): HA 3.575 3.575 4.118 -0.543 RESID 5 (A): C 178.475 178.475 179.377 -0.902 RESID 5 (A): CA 55.833 55.833 54.943 0.890 RESID 5 (A): CB 17.615 17.615 18.131 -0.516 RESID 5 (A): H 8.659 8.659 7.678 0.981 RESID 6 (A): N 117.768 117.768 121.536 -3.768 RESID 6 (A): HA 3.787 3.787 3.997 -0.210 RESID 6 (A): C 180.494 180.494 179.458 1.036 RESID 6 (A): CA 55.350 55.350 54.989 0.361 RESID 6 (A): CB 17.902 17.902 18.254 -0.352 RESID 6 (A): H 7.864 7.864 7.748 0.116 RESID 7 (R): N 121.173 121.173 119.007 2.166 RESID 7 (R): HA 3.903 3.903 4.093 -0.190 RESID 7 (R): C 179.189 179.189 178.531 0.658 RESID 7 (R): CA 59.312 59.312 58.185 1.127 RESID 7 (R): CB 29.222 29.222 29.650 -0.428 RESID 7 (R): H 7.514 7.514 8.157 -0.643 RESID 8 (V): N 122.979 122.979 119.954 3.025 RESID 8 (V): HA 3.253 3.253 3.765 -0.512 RESID 8 (V): C 177.821 177.821 178.180 -0.359 RESID 8 (V): CA 67.772 67.772 66.097 1.675 RESID 8 (V): CB 31.441 31.441 31.153 0.288 RESID 8 (V): H 8.101 8.101 7.756 0.345 RESID 9 (V): N 119.801 119.801 120.235 -0.434 RESID 9 (V): HA 3.266 3.266 3.584 -0.318 RESID 9 (V): C 177.373 177.373 177.531 -0.158 RESID 9 (V): CA 67.484 67.484 65.893 1.591 RESID 9 (V): CB 31.625 31.625 30.508 1.117 RESID 9 (V): H 8.362 8.362 7.715 0.647 RESID 10 (A): N 122.360 122.360 121.556 0.804 RESID 10 (A): HA 3.936 3.936 4.034 -0.098 RESID 10 (A): C 180.762 180.762 179.549 1.213 RESID 10 (A): CA 55.444 55.444 55.638 -0.194 RESID 10 (A): CB 17.737 17.737 18.221 -0.484 RESID 10 (A): H 7.776 7.776 7.705 0.071 RESID 11 (T): N 117.376 117.376 112.217 5.159 RESID 11 (T): HA 3.816 3.816 4.054 -0.238 RESID 11 (T): C 175.775 175.775 176.417 -0.642 RESID 11 (T): CA 66.509 66.509 65.853 0.656 RESID 11 (T): CB 68.588 68.588 68.789 -0.201 RESID 11 (T): H 8.180 8.180 7.787 0.393 RESID 12 (A): N 125.308 125.308 124.850 0.458 RESID 12 (A): HA 3.997 3.997 3.756 0.241 RESID 12 (A): C 179.399 179.399 179.465 -0.066 RESID 12 (A): CA 56.076 56.076 55.398 0.678 RESID 12 (A): CB 19.244 19.244 18.262 0.982 RESID 12 (A): H 8.671 8.671 8.340 0.331 RESID 13 (K): N 116.977 116.977 118.057 -1.080 RESID 13 (K): C 179.646 179.646 178.798 0.848 RESID 13 (K): CA 58.921 58.921 60.062 -1.141 RESID 13 (K): CB 31.443 31.443 32.215 -0.772 RESID 13 (K): H 8.061 8.061 8.036 0.025 RESID 14 (D): N 121.988 121.988 120.081 1.907 RESID 14 (D): HA 4.353 4.353 4.502 -0.149 RESID 14 (D): C 179.446 179.446 178.784 0.662 RESID 14 (D): CA 57.509 57.509 56.997 0.512 RESID 14 (D): CB 40.001 40.001 40.672 -0.671 RESID 14 (D): H 7.669 7.669 7.712 -0.043 RESID 15 (F): N 119.588 119.588 118.388 1.200 RESID 15 (F): HA 4.344 4.344 4.232 0.112 RESID 15 (F): C 178.373 178.373 178.074 0.299 RESID 15 (F): CA 62.237 62.237 61.048 1.189 RESID 15 (F): CB 37.496 37.496 38.740 -1.244 RESID 15 (F): H 7.913 7.913 8.728 -0.815 RESID 16 (D): N 121.705 121.705 119.956 1.749 RESID 16 (D): HA 3.995 3.995 4.422 -0.427 RESID 16 (D): C 180.071 180.071 178.970 1.101 RESID 16 (D): CA 58.149 58.149 57.664 0.485 RESID 16 (D): CB 41.487 41.487 40.879 0.608 RESID 16 (D): H 8.324 8.324 8.442 -0.118 RESID 17 (K): N 118.825 118.825 119.020 -0.195 RESID 17 (K): HA 4.037 4.037 4.088 -0.051 RESID 17 (K): C 178.407 178.407 178.037 0.370 RESID 17 (K): CA 59.061 59.061 58.995 0.066 RESID 17 (K): CB 32.584 32.584 32.583 0.001 RESID 17 (K): H 7.834 7.834 7.719 0.115 RESID 18 (V): N 110.562 110.562 117.229 -6.667 RESID 18 (V): HA 4.516 4.516 4.006 0.510 RESID 18 (V): C 176.144 176.144 176.433 -0.289 RESID 18 (V): CA 60.874 60.874 63.010 -2.136 RESID 18 (V): CB 31.160 31.160 32.113 -0.953 RESID 18 (V): H 7.185 7.185 7.574 -0.389 RESID 19 (G): N 109.272 109.272 107.287 1.985 RESID 19 (G): C 175.043 175.043 174.492 0.551 RESID 19 (G): CA 45.831 45.831 45.536 0.295 RESID 19 (G): H 7.723 7.723 7.813 -0.090 RESID 20 (L): N 125.428 125.428 120.007 5.421 RESID 20 (L): HA 4.320 4.320 4.599 -0.279 RESID 20 (L): C 177.949 177.949 177.697 0.252 RESID 20 (L): CA 52.804 52.804 53.251 -0.447 RESID 20 (L): CB 39.917 39.917 39.797 0.119 RESID 20 (L): H 8.083 8.083 7.864 0.219 RESID 21 (G): N 107.804 107.804 110.279 -2.475 RESID 21 (G): C 176.278 176.278 176.433 -0.155 RESID 21 (G): CA 47.294 47.294 47.695 -0.401 RESID 21 (G): H 7.982 7.982 7.842 0.140 RESID 22 (I): N 121.319 121.319 121.684 -0.365 RESID 22 (I): HA 3.910 3.910 3.886 0.024 RESID 22 (I): C 176.604 176.604 177.914 -1.310 RESID 22 (I): CA 61.446 61.446 63.286 -1.840 RESID 22 (I): CB 35.566 35.566 36.833 -1.267 RESID 22 (I): H 8.478 8.478 8.066 0.412 RESID 23 (I): N 120.377 120.377 120.100 0.277 RESID 23 (I): HA 3.713 3.713 3.931 -0.218 RESID 23 (I): C 178.581 178.581 178.646 -0.065 RESID 23 (I): CA 64.246 64.246 63.825 0.421 RESID 23 (I): CB 36.199 36.199 36.446 -0.246 RESID 23 (I): H 6.869 6.869 7.554 -0.685 RESID 24 (G): N 103.449 103.449 108.294 -4.845 RESID 24 (G): C 175.308 175.308 175.715 -0.407 RESID 24 (G): CA 47.943 47.943 47.279 0.664 RESID 24 (G): H 7.488 7.488 8.483 -0.995 RESID 25 (Y): N 124.685 124.685 124.229 0.456 RESID 25 (Y): HA 3.666 3.666 3.900 -0.234 RESID 25 (Y): C 176.208 176.208 177.163 -0.955 RESID 25 (Y): CA 61.371 61.371 60.796 0.575 RESID 25 (Y): CB 38.267 38.267 38.462 -0.195 RESID 25 (Y): H 7.931 7.931 8.114 -0.183 RESID 26 (Y): N 117.001 117.001 119.737 -2.736 RESID 26 (Y): HA 3.941 3.941 3.969 -0.028 RESID 26 (Y): C 178.753 178.753 177.471 1.282 RESID 26 (Y): CA 64.260 64.260 62.151 2.108 RESID 26 (Y): CB 37.521 37.521 38.748 -1.227 RESID 26 (Y): H 7.693 7.693 7.933 -0.240 RESID 27 (L): N 118.657 118.657 117.392 1.265 RESID 27 (L): HA 4.311 4.311 4.009 0.302 RESID 27 (L): CA 58.297 58.297 58.291 0.006 RESID 27 (L): CB 42.723 42.723 40.617 2.106 RESID 27 (L): H 8.339 8.339 8.057 0.282 RESID 28 (Q): N 118.593 118.593 118.845 -0.252 RESID 28 (Q): HA 3.651 3.651 3.795 -0.144 RESID 28 (Q): C 177.282 177.282 178.502 -1.220 RESID 28 (Q): CA 58.829 58.829 59.062 -0.233 RESID 28 (Q): CB 29.648 29.648 28.474 1.174 RESID 28 (Q): H 7.970 7.970 7.702 0.268 RESID 29 (L): N 122.111 122.111 119.515 2.596 RESID 29 (L): HA 3.944 3.944 3.717 0.227 RESID 29 (L): CA 58.666 58.666 57.552 1.114 RESID 29 (L): CB 42.008 42.008 41.233 0.776 RESID 29 (L): H 7.979 7.979 7.305 0.674 RESID 30 (Y): N 119.283 119.283 120.233 -0.950 RESID 30 (Y): C 175.775 175.775 177.260 -1.485 RESID 30 (Y): CA 59.094 59.094 60.701 -1.607 RESID 30 (Y): CB 39.073 39.073 38.374 0.699 RESID 30 (Y): H 8.093 8.093 7.597 0.496 RESID 31 (A): N 121.327 121.327 122.279 -0.952 RESID 31 (A): HA 3.368 3.368 3.828 -0.460 RESID 31 (A): C 178.955 178.955 178.824 0.131 RESID 31 (A): CA 55.547 55.547 55.326 0.221 RESID 31 (A): CB 17.963 17.963 18.190 -0.227 RESID 31 (A): H 8.394 8.394 8.375 0.019 RESID 32 (V): N 116.757 116.757 118.570 -1.813 RESID 32 (V): HA 3.260 3.260 3.485 -0.225 RESID 32 (V): CA 67.662 67.662 65.894 1.768 RESID 32 (V): CB 30.971 30.971 31.776 -0.805 RESID 32 (V): H 8.020 8.020 7.615 0.405 RESID 33 (E): N 118.775 118.775 119.605 -0.830 RESID 33 (E): HA 3.989 3.989 3.797 0.192 RESID 33 (E): C 179.746 179.746 178.979 0.767 RESID 33 (E): CA 60.003 60.003 59.346 0.657 RESID 33 (E): H 7.358 7.358 7.551 -0.193 RESID 34 (L): N 120.632 120.632 121.218 -0.586 RESID 34 (L): HA 3.649 3.649 3.810 -0.161 RESID 34 (L): C 180.336 180.336 178.170 2.166 RESID 34 (L): CA 57.675 57.675 57.835 -0.160 RESID 34 (L): CB 41.588 41.588 41.727 -0.139 RESID 34 (L): H 8.390 8.390 7.759 0.631 RESID 35 (I): N 121.240 121.240 119.073 2.167 RESID 35 (I): HA 3.542 3.542 3.555 -0.013 RESID 35 (I): C 178.604 178.604 178.660 -0.056 RESID 35 (I): CA 65.547 65.547 65.183 0.364 RESID 35 (I): CB 38.731 38.731 37.716 1.015 RESID 35 (I): H 8.129 8.129 7.628 0.501 RESID 36 (L): N 115.637 115.637 118.797 -3.160 RESID 36 (L): HA 4.008 4.008 4.002 0.006 RESID 36 (L): C 178.001 178.001 178.165 -0.164 RESID 36 (L): CA 56.076 56.076 57.115 -1.040 RESID 36 (L): CB 39.934 39.934 41.080 -1.146 RESID 36 (L): H 8.416 8.416 7.830 0.586 RESID 37 (S): N 114.106 114.106 111.397 2.709 RESID 37 (S): HA 3.991 3.991 4.291 -0.300 RESID 37 (S): C 173.997 173.997 174.969 -0.972 RESID 37 (S): CA 60.311 60.311 59.583 0.728 RESID 37 (S): CB 63.746 63.746 63.236 0.510 RESID 37 (S): H 7.517 7.517 7.575 -0.058 RESID 38 (E): N 123.003 123.003 121.471 1.532 RESID 38 (E): HA 4.369 4.369 4.269 0.100 RESID 38 (E): C 175.780 175.780 176.199 -0.419 RESID 38 (E): CA 55.365 55.365 55.969 -0.604 RESID 38 (E): CB 30.293 30.293 30.258 0.035 RESID 38 (E): H 7.151 7.151 7.349 -0.198 RESID 39 (E): N 126.166 126.166 122.507 3.659 RESID 39 (E): HA 4.009 4.009 4.106 -0.097 RESID 39 (E): C 176.652 176.652 176.200 0.452 RESID 39 (E): CA 58.198 58.198 56.677 1.521 RESID 39 (E): CB 30.035 30.035 30.126 -0.091 RESID 39 (E): H 8.587 8.587 8.435 0.152 RESID 40 (D): N 120.047 120.047 121.090 -1.043 RESID 40 (D): HA 4.550 4.550 4.476 0.074 RESID 40 (D): C 175.035 175.035 175.856 -0.821 RESID 40 (D): CA 53.368 53.368 55.225 -1.857 RESID 40 (D): CB 40.023 40.023 40.713 -0.690 RESID 40 (D): H 8.504 8.504 8.552 -0.048 RESID 41 (R): N 120.671 120.671 123.875 -3.204 RESID 41 (R): HA 4.389 4.389 4.654 -0.265 RESID 41 (R): C 175.755 175.755 175.724 0.031 RESID 41 (R): CA 55.008 55.008 54.760 0.248 RESID 41 (R): CB 31.549 31.549 32.656 -1.107 RESID 41 (R): H 7.672 7.672 8.229 -0.557 RESID 42 (S): N 120.330 120.330 115.988 4.342 RESID 42 (S): HA 3.837 3.837 4.400 -0.563 RESID 42 (S): CA 57.326 57.326 57.914 -0.588 RESID 42 (S): CB 65.762 65.762 64.210 1.552 RESID 42 (S): H 8.544 8.544 8.253 0.291 RESID 43 (Q): HA 3.989 3.989 3.991 -0.002 RESID 43 (Q): C 178.907 178.907 178.003 0.904 RESID 43 (Q): CA 59.370 59.370 58.466 0.904 RESID 43 (Q): CB 27.963 27.963 28.537 -0.574 RESID 44 (E): N 120.328 120.328 120.332 -0.004 RESID 44 (E): HA 4.013 4.013 3.961 0.052 RESID 44 (E): C 179.824 179.824 178.653 1.171 RESID 44 (E): CA 60.045 60.045 59.221 0.824 RESID 44 (E): CB 28.648 28.648 29.428 -0.780 RESID 44 (E): H 8.938 8.938 7.649 1.289 RESID 45 (M): N 121.030 121.030 117.638 3.392 RESID 45 (M): HA 4.412 4.412 4.260 0.152 RESID 45 (M): C 180.357 180.357 178.319 2.038 RESID 45 (M): CA 57.209 57.209 57.767 -0.558 RESID 45 (M): CB 32.436 32.436 31.676 0.760 RESID 45 (M): H 7.756 7.756 7.820 -0.064 RESID 46 (T): N 120.008 120.008 116.058 3.950 RESID 46 (T): HA 4.071 4.071 3.897 0.174 RESID 46 (T): CA 67.096 67.096 67.367 -0.271 RESID 46 (T): CB 68.954 68.954 68.388 0.566 RESID 46 (T): H 8.187 8.187 7.431 0.756 RESID 47 (A): HA 4.109 4.109 4.103 0.006 RESID 47 (A): C 180.118 180.118 179.160 0.958 RESID 47 (A): CA 55.339 55.339 54.985 0.354 RESID 47 (A): CB 17.832 17.832 18.295 -0.463 RESID 47 (A): H 8.238 8.238 7.754 0.484 RESID 48 (L): N 122.093 122.093 119.218 2.875 RESID 48 (L): HA 4.263 4.263 4.026 0.237 RESID 48 (L): C 179.103 179.103 179.354 -0.251 RESID 48 (L): CA 57.740 57.740 57.434 0.306 RESID 48 (L): CB 40.796 40.796 41.504 -0.708 RESID 48 (L): H 7.778 7.778 7.669 0.109 RESID 49 (A): N 120.130 120.130 121.944 -1.814 RESID 49 (A): HA 3.721 3.721 3.958 -0.237 RESID 49 (A): C 178.676 178.676 179.444 -0.768 RESID 49 (A): CA 55.721 55.721 55.452 0.269 RESID 49 (A): CB 17.827 17.827 18.023 -0.196 RESID 49 (A): H 8.432 8.432 8.436 -0.004 RESID 50 (T): N 113.333 113.333 115.148 -1.815 RESID 50 (T): HA 3.895 3.895 3.875 0.020 RESID 50 (T): C 174.948 174.948 176.477 -1.529 RESID 50 (T): CA 67.334 67.334 67.436 -0.102 RESID 50 (T): CB 68.864 68.864 68.400 0.464 RESID 50 (T): H 7.857 7.857 7.876 -0.019 RESID 51 (E): N 122.698 122.698 122.057 0.641 RESID 51 (E): HA 4.068 4.068 4.028 0.040 RESID 51 (E): C 179.997 179.997 178.587 1.410 RESID 51 (E): CA 59.433 59.433 59.239 0.194 RESID 51 (E): CB 29.517 29.517 29.650 -0.133 RESID 51 (E): H 7.817 7.817 7.587 0.230 RESID 52 (L): N 121.100 121.100 121.351 -0.251 RESID 52 (L): HA 4.129 4.129 4.048 0.081 RESID 52 (L): CA 57.889 57.889 57.834 0.055 RESID 52 (L): CB 41.947 41.947 41.743 0.204 RESID 52 (L): H 8.628 8.628 7.949 0.679 RESID 53 (L): N 119.935 119.935 119.817 0.118 RESID 53 (L): C 179.671 179.671 178.340 1.331 RESID 53 (L): H 8.303 8.303 7.807 0.496 RESID 54 (D): N 120.339 120.339 118.858 1.481 RESID 54 (D): C 179.106 179.106 178.420 0.686 RESID 54 (D): H 7.901 7.901 7.904 -0.003 RESID 55 (T): N 120.237 120.237 117.361 2.876 RESID 55 (T): HA 3.696 3.696 4.005 -0.309 RESID 55 (T): CA 67.340 67.340 67.318 0.022 RESID 55 (T): CB 68.151 68.151 68.790 -0.639 RESID 55 (T): H 8.262 8.262 7.800 0.462 RESID 56 (I): N 123.953 123.953 122.422 1.531 RESID 56 (I): HA 3.843 3.843 3.698 0.145 RESID 56 (I): CA 65.894 65.894 65.678 0.216 RESID 56 (I): CB 38.133 38.133 37.669 0.464 RESID 56 (I): H 8.930 8.930 7.711 1.219 RESID 57 (E): CB 29.581 29.581 29.437 0.144 RESID 58 (A): HA 4.031 4.031 4.156 -0.125 RESID 58 (A): C 179.875 179.875 179.442 0.433 RESID 58 (A): CA 55.266 55.266 54.834 0.432 RESID 58 (A): CB 17.985 17.985 18.362 -0.377 RESID 58 (A): H 7.764 7.764 8.521 -0.757 RESID 59 (F): N 121.988 121.988 120.044 1.944 RESID 59 (F): HA 4.226 4.226 4.172 0.054 RESID 59 (F): CA 61.439 61.439 61.405 0.034 RESID 59 (F): CB 39.363 39.363 39.346 0.016 RESID 59 (F): H 8.159 8.159 8.602 -0.443 RESID 60 (K): HA 3.541 3.541 3.942 -0.401 RESID 60 (K): C 179.438 179.438 178.824 0.614 RESID 60 (K): CA 60.136 60.136 59.596 0.540 RESID 60 (K): CB 32.058 32.058 32.497 -0.439 RESID 61 (K): N 119.262 119.262 118.181 1.081 RESID 61 (K): HA 3.945 3.945 4.196 -0.251 RESID 61 (K): C 178.730 178.730 178.382 0.348 RESID 61 (K): CA 59.042 59.042 57.548 1.494 RESID 61 (K): CB 32.642 32.642 32.077 0.565 RESID 61 (K): H 7.832 7.832 8.110 -0.278 RESID 62 (E): N 120.790 120.790 120.403 0.387 RESID 62 (E): HA 3.935 3.935 3.994 -0.059 RESID 62 (E): C 178.424 178.424 178.059 0.365 RESID 62 (E): CA 58.714 58.714 58.979 -0.265 RESID 62 (E): CB 29.230 29.230 29.246 -0.016 RESID 62 (E): H 7.982 7.982 8.112 -0.130 RESID 63 (I): N 118.463 118.463 116.729 1.734 RESID 63 (I): HA 3.689 3.689 3.797 -0.108 RESID 63 (I): C 177.555 177.555 177.254 0.301 RESID 63 (I): CA 61.499 61.499 62.940 -1.440 RESID 63 (I): CB 36.524 36.524 38.573 -2.049 RESID 63 (I): H 7.732 7.732 7.358 0.374 RESID 64 (G): N 107.973 107.973 106.868 1.105 RESID 64 (G): C 175.271 175.271 175.100 0.171 RESID 64 (G): CA 45.902 45.902 45.654 0.248 RESID 64 (G): H 7.661 7.661 7.742 -0.081 RESID 65 (G): N 108.464 108.464 107.540 0.924 RESID 65 (G): C 174.800 174.800 175.390 -0.590 RESID 65 (G): CA 45.646 45.646 45.250 0.396 RESID 65 (G): H 7.808 7.808 8.152 -0.344 RESID 66 (E): N 121.162 121.162 120.889 0.273 RESID 66 (E): HA 4.105 4.105 4.032 0.073 RESID 66 (E): C 177.230 177.230 178.695 -1.465 RESID 66 (E): CA 57.224 57.224 59.249 -2.025 RESID 66 (E): CB 29.992 29.992 29.566 0.426 RESID 66 (E): H 8.203 8.203 7.786 0.417 RESID 67 (S): N 116.468 116.468 116.019 0.449 RESID 67 (S): HA 4.249 4.249 4.228 0.021 RESID 67 (S): C 174.640 174.640 176.467 -1.827 RESID 67 (S): CA 58.930 58.930 61.378 -2.448 RESID 67 (S): CB 63.912 63.912 62.862 1.050 RESID 67 (S): H 8.206 8.206 8.541 -0.335 RESID 68 (E): N 122.400 122.400 120.851 1.549 RESID 68 (E): HA 4.153 4.153 3.970 0.183 RESID 68 (E): C 176.349 176.349 177.210 -0.861 RESID 68 (E): CA 56.823 56.823 58.445 -1.622 RESID 68 (E): CB 29.981 29.981 29.349 0.632 RESID 68 (E): H 8.168 8.168 8.504 -0.336 RESID 69 (A): N 124.342 124.342 120.350 3.992 RESID 69 (A): HA 4.188 4.188 4.013 0.175 RESID 69 (A): C 178.027 178.027 178.258 -0.231 RESID 69 (A): CA 52.558 52.558 53.921 -1.363 RESID 69 (A): CB 19.492 19.492 18.819 0.673 RESID 69 (A): H 7.939 7.939 7.342 0.597 RESID 70 (E): N 121.059 121.059 117.584 3.475 RESID 70 (E): HA 4.114 4.114 4.494 -0.380 RESID 70 (E): C 176.519 176.519 175.499 1.020 RESID 70 (E): CA 57.304 57.304 55.001 2.303 RESID 70 (E): CB 29.827 29.827 30.625 -0.798 RESID 70 (E): H 8.430 8.430 7.574 0.856 RESID 71 (D): N 120.274 120.274 123.178 -2.904 RESID 71 (D): HA 4.532 4.532 4.295 0.237 RESID 71 (D): C 176.369 176.369 177.066 -0.697 RESID 71 (D): CA 54.251 54.251 55.215 -0.964 RESID 71 (D): CB 40.840 40.840 39.814 1.026 RESID 71 (D): H 8.305 8.305 8.971 -0.666 RESID 72 (S): N 116.165 116.165 114.601 1.564 RESID 72 (S): HA 4.241 4.241 4.033 0.208 RESID 72 (S): C 174.567 174.567 175.671 -1.104 RESID 72 (S): CA 59.031 59.031 61.488 -2.457 RESID 72 (S): CB 64.040 64.040 62.711 1.329 RESID 72 (S): H 7.964 7.964 8.266 -0.302 RESID 73 (D): N 122.440 122.440 122.168 0.272 RESID 73 (D): HA 4.534 4.534 4.032 0.502 RESID 73 (D): C 176.882 176.882 177.863 -0.981 RESID 73 (D): CA 54.443 54.443 57.147 -2.704 RESID 73 (D): CB 41.336 41.336 39.909 1.427 RESID 73 (D): H 8.392 8.392 8.577 -0.185 RESID 74 (K): N 123.270 123.270 119.965 3.305 RESID 74 (K): HA 4.093 4.093 4.002 0.091 RESID 74 (K): C 177.608 177.608 179.083 -1.475 RESID 74 (K): CA 57.465 57.465 59.334 -1.869 RESID 74 (K): CB 32.146 32.146 32.472 -0.326 RESID 74 (K): H 8.317 8.317 7.387 0.930 RESID 75 (S): N 116.557 116.557 116.273 0.284 RESID 75 (S): HA 4.197 4.197 4.177 0.020 RESID 75 (S): C 175.988 175.988 176.619 -0.631 RESID 75 (S): CA 60.434 60.434 61.786 -1.352 RESID 75 (S): CB 63.172 63.172 62.605 0.567 RESID 75 (S): H 8.387 8.387 7.769 0.618 RESID 76 (L): N 123.910 123.910 121.820 2.090 RESID 76 (L): HA 4.170 4.170 3.949 0.221 RESID 76 (L): C 178.083 178.083 178.921 -0.838 RESID 76 (L): CA 56.492 56.492 57.888 -1.396 RESID 76 (L): CB 41.697 41.697 41.489 0.208 RESID 76 (L): H 8.059 8.059 7.911 0.148 RESID 77 (H): N 120.620 120.620 119.111 1.509 RESID 77 (H): HA 4.288 4.288 4.226 0.062 RESID 77 (H): C 177.667 177.667 178.254 -0.587 RESID 77 (H): CA 58.422 58.422 59.036 -0.614 RESID 77 (H): CB 30.264 30.264 29.912 0.352 RESID 77 (H): H 7.936 7.936 7.984 -0.048 RESID 78 (V): N 121.774 121.774 119.839 1.935 RESID 78 (V): HA 3.677 3.677 3.698 -0.021 RESID 78 (V): CA 65.606 65.606 66.487 -0.881 RESID 78 (V): CB 31.864 31.864 31.434 0.430 RESID 78 (V): H 7.916 7.916 8.036 -0.120 RESID 79 (M): N 119.660 119.660 118.469 1.191 RESID 79 (M): HA 3.925 3.925 4.029 -0.104 RESID 79 (M): C 177.077 177.077 178.595 -1.518 RESID 79 (M): CA 58.862 58.862 59.744 -0.882 RESID 79 (M): CB 32.852 32.852 32.215 0.637 RESID 79 (M): H 8.149 8.149 7.962 0.187 RESID 80 (N): N 117.337 117.337 118.005 -0.668 RESID 80 (N): HA 4.138 4.138 4.853 -0.715 RESID 80 (N): C 178.133 178.133 178.571 -0.438 RESID 80 (N): CA 57.039 57.039 56.491 0.548 RESID 80 (N): CB 38.996 38.996 38.512 0.484 RESID 80 (N): H 8.202 8.202 8.867 -0.665 RESID 81 (T): N 115.517 115.517 118.310 -2.793 RESID 81 (T): HA 3.896 3.896 4.109 -0.213 RESID 81 (T): C 175.186 175.186 176.238 -1.052 RESID 81 (T): CA 66.221 66.221 67.556 -1.335 RESID 81 (T): CB 69.087 69.087 69.074 0.013 RESID 81 (T): H 7.944 7.944 8.263 -0.319 RESID 82 (L): N 119.074 119.074 120.941 -1.867 RESID 82 (L): HA 3.981 3.981 4.098 -0.117 RESID 82 (L): C 177.583 177.583 178.163 -0.580 RESID 82 (L): CA 56.540 56.540 57.373 -0.833 RESID 82 (L): CB 41.793 41.793 41.902 -0.109 RESID 82 (L): H 7.547 7.547 7.875 -0.328 RESID 83 (I): N 118.085 118.085 115.111 2.974 RESID 83 (I): HA 3.843 3.843 3.398 0.445 RESID 83 (I): C 176.413 176.413 176.799 -0.386 RESID 83 (I): CA 62.727 62.727 63.279 -0.552 RESID 83 (I): CB 37.698 37.698 38.012 -0.314 RESID 83 (I): H 7.409 7.409 7.713 -0.304 RESID 84 (H): N 116.152 116.152 114.401 1.751 RESID 84 (H): HA 4.595 4.595 4.502 0.093 RESID 84 (H): C 175.707 175.707 175.041 0.666 RESID 84 (H): CA 58.628 58.628 57.523 1.105 RESID 84 (H): CB 31.403 31.403 30.919 0.484 RESID 84 (H): H 7.194 7.194 7.655 -0.461 RESID 85 (D): N 122.322 122.322 119.942 2.380 RESID 85 (D): HA 4.534 4.534 4.810 -0.276 RESID 85 (D): C 175.580 175.580 176.683 -1.103 RESID 85 (D): CA 53.345 53.345 52.835 0.510 RESID 85 (D): CB 41.118 41.118 41.008 0.110 RESID 85 (D): H 8.505 8.505 8.026 0.479 RESID 86 (Q): N 122.783 122.783 125.826 -3.043 RESID 86 (Q): HA 3.963 3.963 4.135 -0.172 RESID 86 (Q): C 178.581 178.581 178.360 0.221 RESID 86 (Q): CA 57.954 57.954 59.566 -1.612 RESID 86 (Q): CB 28.894 28.894 29.236 -0.342 RESID 86 (Q): H 8.803 8.803 8.758 0.045 RESID 87 (E): N 121.794 121.794 119.902 1.892 RESID 87 (E): HA 4.013 4.013 3.977 0.036 RESID 87 (E): C 178.290 178.290 178.786 -0.496 RESID 87 (E): CA 59.038 59.038 60.084 -1.046 RESID 87 (E): CB 28.980 28.980 29.370 -0.391 RESID 87 (E): H 8.072 8.072 8.410 -0.338 RESID 88 (K): N 119.345 119.345 119.019 0.326 RESID 88 (K): HA 3.755 3.755 4.142 -0.387 RESID 88 (K): C 180.040 180.040 178.855 1.185 RESID 88 (K): CA 59.411 59.411 59.008 0.404 RESID 88 (K): CB 32.007 32.007 32.306 -0.299 RESID 88 (K): H 7.588 7.588 7.756 -0.168 RESID 89 (A): N 123.933 123.933 123.032 0.901 RESID 89 (A): HA 3.739 3.739 4.236 -0.497 RESID 89 (A): C 177.457 177.457 179.474 -2.017 RESID 89 (A): CA 55.970 55.970 55.409 0.561 RESID 89 (A): CB 18.656 18.656 18.309 0.347 RESID 89 (A): H 8.500 8.500 8.386 0.114 RESID 90 (K): N 119.244 119.244 119.772 -0.528 RESID 90 (K): HA 4.044 4.044 3.983 0.061 RESID 90 (K): C 177.774 177.774 178.840 -1.066 RESID 90 (K): CA 59.078 59.078 59.723 -0.645 RESID 90 (K): CB 30.241 30.241 32.582 -2.341 RESID 90 (K): H 6.845 6.845 8.485 -1.640 RESID 91 (I): N 117.718 117.718 117.302 0.416 RESID 91 (I): HA 3.398 3.398 3.701 -0.303 RESID 91 (I): C 177.670 177.670 177.567 0.103 RESID 91 (I): CA 63.998 63.998 64.703 -0.705 RESID 91 (I): CB 37.801 37.801 37.116 0.685 RESID 91 (I): H 7.293 7.293 7.717 -0.424 RESID 92 (Y): N 121.868 121.868 121.184 0.684 RESID 92 (Y): HA 4.123 4.123 4.080 0.043 RESID 92 (Y): C 178.781 178.781 177.586 1.195 RESID 92 (Y): CA 61.642 61.642 62.256 -0.614 RESID 92 (Y): CB 39.221 39.221 38.735 0.486 RESID 92 (Y): H 8.016 8.016 8.239 -0.223 RESID 93 (M): N 118.984 118.984 119.104 -0.120 RESID 93 (M): HA 3.952 3.952 4.188 -0.236 RESID 93 (M): C 179.925 179.925 178.006 1.919 RESID 93 (M): CA 57.589 57.589 58.898 -1.310 RESID 93 (M): CB 30.752 30.752 32.730 -1.978 RESID 93 (M): H 8.464 8.464 8.760 -0.296 RESID 94 (L): N 125.441 125.441 121.095 4.346 RESID 94 (L): HA 3.870 3.870 3.872 -0.002 RESID 94 (L): C 177.937 177.937 178.505 -0.568 RESID 94 (L): CA 58.761 58.761 58.477 0.284 RESID 94 (L): CB 41.762 41.762 41.382 0.380 RESID 94 (L): H 8.927 8.927 8.707 0.220 RESID 95 (N): N 119.066 119.066 117.629 1.437 RESID 95 (N): HA 4.262 4.262 4.381 -0.119 RESID 95 (N): CA 56.273 56.273 56.144 0.129 RESID 95 (N): CB 37.605 37.605 38.142 -0.536 RESID 95 (N): H 8.691 8.691 8.336 0.355 RESID 96 (F): HA 4.665 4.665 4.279 0.386 RESID 96 (F): CA 62.071 62.071 61.592 0.479 RESID 96 (F): H 8.317 8.317 7.984 0.333 RESID 97 (T): N 118.178 118.178 116.561 1.617 RESID 97 (T): HA 3.338 3.338 3.980 -0.642 RESID 97 (T): C 176.074 176.074 176.561 -0.487 RESID 97 (T): CA 67.986 67.986 67.040 0.946 RESID 97 (T): H 8.214 8.214 8.990 -0.776 RESID 98 (M): N 120.097 120.097 121.805 -1.708 RESID 98 (M): HA 4.403 4.403 4.067 0.336 RESID 98 (M): C 178.696 178.696 177.660 1.036 RESID 98 (M): CA 57.029 57.029 59.514 -2.485 RESID 98 (M): CB 29.898 29.898 32.434 -2.536 RESID 98 (M): H 8.885 8.885 8.564 0.321 RESID 99 (S): N 114.959 114.959 116.192 -1.233 RESID 99 (S): HA 4.199 4.199 4.046 0.152 RESID 99 (S): C 176.565 176.565 176.515 0.050 RESID 99 (S): CA 61.965 61.965 61.459 0.506 RESID 99 (S): CB 62.565 62.565 62.932 -0.367 RESID 99 (S): H 7.515 7.515 7.635 -0.120 RESID 100 (L): N 125.380 125.380 123.742 1.638 RESID 100 (L): HA 3.776 3.776 3.897 -0.121 RESID 100 (L): C 177.689 177.689 177.916 -0.227 RESID 100 (L): CA 58.057 58.057 57.463 0.594 RESID 100 (L): CB 41.550 41.550 41.620 -0.070 RESID 100 (L): H 7.400 7.400 8.011 -0.611 RESID 101 (Y): N 120.597 120.597 119.765 0.832 RESID 101 (Y): HA 4.116 4.116 3.930 0.186 RESID 101 (Y): C 176.825 176.825 177.315 -0.490 RESID 101 (Y): CA 61.888 61.888 62.570 -0.682 RESID 101 (Y): CB 38.993 38.993 38.314 0.679 RESID 101 (Y): H 8.880 8.880 8.164 0.716 RESID 102 (N): N 116.869 116.869 117.013 -0.144 RESID 102 (N): HA 4.166 4.166 4.294 -0.128 RESID 102 (N): C 179.089 179.089 177.942 1.147 RESID 102 (N): CA 56.212 56.212 56.206 0.006 RESID 102 (N): CB 37.734 37.734 37.705 0.029 RESID 102 (N): H 8.543 8.543 8.094 0.449 RESID 103 (E): N 121.259 121.259 120.337 0.922 RESID 103 (E): HA 3.986 3.986 3.924 0.062 RESID 103 (E): C 179.968 179.968 178.695 1.273 RESID 103 (E): CA 59.517 59.517 59.340 0.177 RESID 103 (E): CB 29.550 29.550 29.483 0.066 RESID 103 (E): H 7.872 7.872 8.266 -0.394 RESID 104 (K): N 120.268 120.268 120.138 0.130 RESID 104 (K): HA 4.046 4.046 3.941 0.105 RESID 104 (K): C 178.355 178.355 178.780 -0.425 RESID 104 (K): CA 56.735 56.735 59.079 -2.344 RESID 104 (K): CB 29.113 29.113 32.467 -3.354 RESID 104 (K): H 8.384 8.384 7.859 0.525 RESID 105 (L): N 121.622 121.622 120.688 0.934 RESID 105 (L): HA 3.741 3.741 3.606 0.135 RESID 105 (L): C 180.552 180.552 178.405 2.147 RESID 105 (L): CA 58.172 58.172 57.936 0.236 RESID 105 (L): CB 41.030 41.030 41.474 -0.444 RESID 105 (L): H 8.400 8.400 8.193 0.207 RESID 106 (K): N 119.498 119.498 117.520 1.978 RESID 106 (K): HA 3.914 3.914 3.871 0.043 RESID 106 (K): C 178.419 178.419 179.060 -0.641 RESID 106 (K): CA 59.383 59.383 59.035 0.348 RESID 106 (K): CB 31.808 31.808 31.376 0.432 RESID 106 (K): H 7.067 7.067 7.608 -0.541 RESID 107 (Q): N 121.405 121.405 118.762 2.643 RESID 107 (Q): HA 3.851 3.851 3.986 -0.135 RESID 107 (Q): C 177.935 177.935 178.928 -0.993 RESID 107 (Q): CA 58.481 58.481 58.284 0.197 RESID 107 (Q): CB 26.798 26.798 28.108 -1.310 RESID 107 (Q): H 7.460 7.460 7.560 -0.100 RESID 108 (L): N 119.561 119.561 118.908 0.653 RESID 108 (L): HA 3.801 3.801 3.866 -0.065 RESID 108 (L): C 179.195 179.195 178.230 0.965 RESID 108 (L): CA 58.393 58.393 57.334 1.058 RESID 108 (L): CB 41.266 41.266 41.663 -0.397 RESID 108 (L): H 8.208 8.208 7.900 0.308 RESID 109 (K): N 118.535 118.535 116.703 1.832 RESID 109 (K): HA 4.252 4.252 4.379 -0.127 RESID 109 (K): C 177.726 177.726 177.895 -0.169 RESID 109 (K): CA 58.730 58.730 58.612 0.118 RESID 109 (K): CB 32.410 32.410 32.974 -0.564 RESID 109 (K): H 7.168 7.168 7.491 -0.323 RESID 110 (D): N 117.463 117.463 116.495 0.968 RESID 110 (D): HA 4.605 4.605 4.679 -0.074 RESID 110 (D): C 177.360 177.360 176.621 0.739 RESID 110 (D): CA 55.896 55.896 54.648 1.248 RESID 110 (D): CB 42.577 42.577 41.918 0.659 RESID 110 (D): H 7.861 7.861 8.316 -0.455 RESID 111 (G): N 113.059 113.059 108.788 4.271 RESID 111 (G): CA 42.052 42.052 42.911 -0.859 RESID 111 (G): H 8.479 8.479 7.785 0.694 RESID 112 (P): HA 4.463 4.463 4.007 0.456 RESID 112 (P): C 175.090 175.090 175.595 -0.505 RESID 112 (P): CA 61.364 61.364 62.251 -0.887 RESID 112 (P): CB 34.850 34.850 32.597 2.253 RESID 113 (W): N 123.164 123.164 122.217 0.947 RESID 113 (W): HA 4.710 4.710 4.770 -0.060 RESID 113 (W): C 174.605 174.605 175.575 -0.970 RESID 113 (W): CA 57.905 57.905 57.193 0.712 RESID 113 (W): CB 27.293 27.293 30.725 -3.432 RESID 113 (W): H 8.687 8.687 8.274 0.413 RESID 114 (D): N 121.356 121.356 122.439 -1.083 RESID 114 (D): HA 4.861 4.861 4.859 0.002 RESID 114 (D): CA 52.249 52.249 53.026 -0.777 RESID 114 (D): CB 43.141 43.141 44.219 -1.078 RESID 114 (D): H 6.985 6.985 8.346 -1.361 RESID 115 (V): N 118.649 118.649 119.267 -0.618 RESID 115 (V): HA 3.842 3.842 3.917 -0.075 RESID 115 (V): C 177.739 177.739 177.486 0.253 RESID 115 (V): CA 65.569 65.569 65.653 -0.084 RESID 115 (V): CB 31.677 31.677 31.947 -0.270 RESID 115 (V): H 8.206 8.206 8.448 -0.242 RESID 116 (M): N 120.401 120.401 118.211 2.190 RESID 116 (M): HA 4.303 4.303 4.226 0.077 RESID 116 (M): C 179.269 179.269 178.427 0.842 RESID 116 (M): CA 57.634 57.634 59.020 -1.386 RESID 116 (M): CB 30.414 30.414 31.846 -1.431 RESID 116 (M): H 7.642 7.642 8.138 -0.496 RESID 117 (L): N 125.503 125.503 119.554 5.949 RESID 117 (L): HA 4.245 4.245 4.117 0.128 RESID 117 (L): C 178.445 178.445 179.430 -0.985 RESID 117 (L): CA 58.200 58.200 57.775 0.425 RESID 117 (L): CB 40.089 40.089 40.712 -0.623 RESID 117 (L): H 8.157 8.157 7.577 0.580 RESID 118 (K): N 119.052 119.052 119.331 -0.279 RESID 118 (K): HA 3.805 3.805 3.921 -0.116 RESID 118 (K): C 178.251 178.251 179.374 -1.123 RESID 118 (K): CA 60.526 60.526 60.395 0.131 RESID 118 (K): CB 32.128 32.128 32.248 -0.120 RESID 118 (K): H 7.400 7.400 7.544 -0.144 RESID 119 (R): N 117.999 117.999 118.901 -0.902 RESID 119 (R): HA 4.220 4.220 4.286 -0.066 RESID 119 (R): C 180.441 180.441 179.046 1.395 RESID 119 (R): CA 59.817 59.817 59.613 0.204 RESID 119 (R): CB 30.085 30.085 30.265 -0.180 RESID 119 (R): H 8.265 8.265 8.036 0.229 RESID 120 (S): N 118.073 118.073 115.905 2.168 RESID 120 (S): HA 4.182 4.182 4.317 -0.135 RESID 120 (S): C 176.215 176.215 176.657 -0.442 RESID 120 (S): CA 62.817 62.817 62.057 0.760 RESID 120 (S): CB 63.550 63.550 62.759 0.791 RESID 120 (S): H 8.633 8.633 7.917 0.716 RESID 121 (L): N 125.029 125.029 123.038 1.991 RESID 121 (L): HA 4.219 4.219 4.015 0.204 RESID 121 (L): C 179.679 179.679 178.797 0.882 RESID 121 (L): CA 58.849 58.849 57.870 0.979 RESID 121 (L): CB 40.774 40.774 41.411 -0.637 RESID 121 (L): H 8.313 8.313 7.962 0.351 RESID 122 (W): N 120.217 120.217 119.510 0.707 RESID 122 (W): HA 4.340 4.340 4.429 -0.089 RESID 122 (W): C 177.527 177.527 178.863 -1.336 RESID 122 (W): CA 61.758 61.758 60.926 0.832 RESID 122 (W): CB 29.648 29.648 29.065 0.583 RESID 122 (W): H 7.928 7.928 7.937 -0.009 RESID 123 (C): N 119.669 119.669 118.563 1.106 RESID 123 (C): HA 4.207 4.207 4.205 0.002 RESID 123 (C): C 177.057 177.057 177.128 -0.071 RESID 123 (C): CA 62.600 62.600 63.101 -0.501 RESID 123 (C): CB 25.899 25.899 26.311 -0.412 RESID 123 (C): H 8.273 8.273 8.324 -0.051 RESID 124 (C): N 116.898 116.898 119.942 -3.044 RESID 124 (C): HA 3.848 3.848 4.157 -0.309 RESID 124 (C): C 175.759 175.759 176.793 -1.034 RESID 124 (C): CA 65.653 65.653 64.665 0.988 RESID 124 (C): CB 27.517 27.517 27.289 0.228 RESID 124 (C): H 8.122 8.122 8.454 -0.332 RESID 125 (I): N 120.498 120.498 121.185 -0.687 RESID 125 (I): HA 3.588 3.588 3.613 -0.025 RESID 125 (I): C 179.337 179.337 177.434 1.903 RESID 125 (I): CA 67.594 67.594 65.888 1.706 RESID 125 (I): CB 37.679 37.679 37.442 0.237 RESID 125 (I): H 8.092 8.092 8.451 -0.359 RESID 126 (D): N 125.084 125.084 119.740 5.344 RESID 126 (D): HA 4.617 4.617 4.461 0.156 RESID 126 (D): C 178.299 178.299 178.732 -0.433 RESID 126 (D): CA 59.004 59.004 57.350 1.654 RESID 126 (D): CB 40.296 40.296 40.328 -0.032 RESID 126 (D): H 9.049 9.049 8.154 0.895 RESID 127 (L): N 122.591 122.591 121.326 1.265 RESID 127 (L): HA 3.867 3.867 3.949 -0.082 RESID 127 (L): C 179.655 179.655 177.980 1.675 RESID 127 (L): CA 58.661 58.661 57.888 0.773 RESID 127 (L): CB 42.194 42.194 41.814 0.380 RESID 127 (L): H 8.888 8.888 7.800 1.088 RESID 128 (F): N 117.498 117.498 119.136 -1.638 RESID 128 (F): HA 4.322 4.322 4.080 0.242 RESID 128 (F): C 178.533 178.533 177.446 1.087 RESID 128 (F): CA 60.932 60.932 62.092 -1.160 RESID 128 (F): CB 39.053 39.053 39.080 -0.027 RESID 128 (F): H 8.947 8.947 8.099 0.848 RESID 129 (S): N 115.398 115.398 115.573 -0.175 RESID 129 (S): HA 4.046 4.046 4.218 -0.172 RESID 129 (S): C 175.168 175.168 176.708 -1.540 RESID 129 (S): CA 63.015 63.015 61.490 1.525 RESID 129 (S): H 8.578 8.578 8.500 0.078 RESID 130 (C): N 125.556 125.556 120.327 5.229 RESID 130 (C): HA 4.109 4.109 4.247 -0.138 RESID 130 (C): C 175.294 175.294 177.145 -1.851 RESID 130 (C): CA 61.438 61.438 64.819 -3.381 RESID 130 (C): CB 27.050 27.050 27.072 -0.022 RESID 130 (C): H 8.289 8.289 8.306 -0.017 RESID 131 (I): N 120.232 120.232 121.416 -1.184 RESID 131 (I): HA 4.033 4.033 3.900 0.133 RESID 131 (I): C 177.297 177.297 178.634 -1.337 RESID 131 (I): CA 64.652 64.652 65.758 -1.106 RESID 131 (I): CB 39.102 39.102 37.727 1.375 RESID 131 (I): H 7.943 7.943 7.650 0.293 RESID 132 (L): N 116.422 116.422 119.541 -3.119 RESID 132 (L): HA 3.845 3.845 3.971 -0.126 RESID 132 (L): C 177.816 177.816 179.055 -1.239 RESID 132 (L): CA 57.078 57.078 58.279 -1.201 RESID 132 (L): CB 42.213 42.213 41.382 0.831 RESID 132 (L): H 7.846 7.846 7.695 0.151 RESID 133 (H): N 116.929 116.929 118.978 -2.049 RESID 133 (H): HA 4.139 4.139 4.204 -0.065 RESID 133 (H): C 178.669 178.669 177.460 1.209 RESID 133 (H): CA 59.736 59.736 59.786 -0.050 RESID 133 (H): CB 33.152 33.152 30.343 2.809 RESID 133 (H): H 7.822 7.822 8.411 -0.589 RESID 134 (L): N 116.898 116.898 119.467 -2.569 RESID 134 (L): HA 3.733 3.733 4.039 -0.306 RESID 134 (L): C 179.402 179.402 178.547 0.855 RESID 134 (L): CA 57.227 57.227 57.691 -0.464 RESID 134 (L): CB 39.539 39.539 42.258 -2.719 RESID 134 (L): H 8.688 8.688 8.018 0.670 RESID 135 (W): N 115.602 115.602 117.619 -2.017 RESID 135 (W): HA 5.008 5.008 4.594 0.414 RESID 135 (W): C 175.022 175.022 177.947 -2.925 RESID 135 (W): CA 59.426 59.426 58.001 1.425 RESID 135 (W): CB 27.085 27.085 28.989 -1.904 RESID 135 (W): H 7.638 7.638 8.299 -0.661 RESID 136 (K): N 119.721 119.721 122.832 -3.111 RESID 136 (K): HA 3.816 3.816 3.989 -0.173 RESID 136 (K): C 178.279 178.279 178.590 -0.311 RESID 136 (K): CA 60.193 60.193 59.287 0.906 RESID 136 (K): CB 33.057 33.057 31.616 1.441 RESID 136 (K): H 6.538 6.538 8.263 -1.725 RESID 137 (E): N 115.407 115.407 115.550 -0.143 RESID 137 (E): HA 4.167 4.167 4.157 0.010 RESID 137 (E): C 176.700 176.700 177.316 -0.616 RESID 137 (E): CA 57.850 57.850 58.513 -0.663 RESID 137 (E): CB 29.160 29.160 29.076 0.084 RESID 137 (E): H 8.596 8.596 8.222 0.374 RESID 138 (N): N 116.669 116.669 116.980 -0.311 RESID 138 (N): HA 4.906 4.906 4.818 0.088 RESID 138 (N): C 173.481 173.481 174.980 -1.499 RESID 138 (N): CA 52.814 52.814 54.111 -1.297 RESID 138 (N): CB 40.837 40.837 39.780 1.057 RESID 138 (N): H 8.343 8.343 8.162 0.181 RESID 139 (I): N 120.703 120.703 119.737 0.966 RESID 139 (I): HA 4.344 4.344 4.262 0.082 RESID 139 (I): C 175.241 175.241 174.974 0.267 RESID 139 (I): CA 60.792 60.792 60.381 0.411 RESID 139 (I): CB 40.274 40.274 40.550 -0.276 RESID 139 (I): H 7.167 7.167 7.428 -0.261 RESID 140 (S): N 123.284 123.284 119.831 3.453 RESID 140 (S): HA 4.345 4.345 4.553 -0.208 RESID 140 (S): CA 58.095 58.095 57.341 0.754 RESID 140 (S): CB 65.370 65.370 65.255 0.115 RESID 140 (S): H 8.727 8.727 8.450 0.277 RESID 142 (T): N 113.868 113.868 115.731 -1.863 RESID 142 (T): HA 3.976 3.976 4.083 -0.107 RESID 142 (T): C 177.559 177.559 176.805 0.754 RESID 142 (T): CA 66.007 66.007 66.548 -0.541 RESID 142 (T): CB 68.530 68.530 68.712 -0.182 RESID 142 (T): H 8.243 8.243 8.063 0.180 RESID 143 (S): N 120.786 120.786 118.420 2.366 RESID 143 (S): C 175.844 175.844 176.679 -0.835 RESID 143 (S): CA 62.102 62.102 62.405 -0.303 RESID 143 (S): CB 63.086 63.086 62.837 0.249 RESID 143 (S): H 7.915 7.915 8.412 -0.497 RESID 144 (T): N 120.946 120.946 117.862 3.084 RESID 144 (T): HA 4.299 4.299 4.099 0.200 RESID 144 (T): C 175.874 175.874 175.992 -0.118 RESID 144 (T): CA 67.487 67.487 66.688 0.799 RESID 144 (T): CB 68.485 68.485 68.837 -0.352 RESID 144 (T): H 8.746 8.746 8.544 0.202 RESID 145 (N): N 120.069 120.069 119.269 0.800 RESID 145 (N): HA 4.308 4.308 4.377 -0.069 RESID 145 (N): C 177.917 177.917 177.537 0.380 RESID 145 (N): CA 56.337 56.337 56.720 -0.383 RESID 145 (N): CB 38.100 38.100 38.664 -0.564 RESID 145 (N): H 7.940 7.940 7.965 -0.025 RESID 146 (S): N 116.905 116.905 116.762 0.143 RESID 146 (S): HA 3.936 3.936 4.127 -0.191 RESID 146 (S): C 176.963 176.963 176.537 0.426 RESID 146 (S): CA 61.997 61.997 62.438 -0.441 RESID 146 (S): CB 62.879 62.879 63.164 -0.285 RESID 146 (S): H 7.951 7.951 7.776 0.175 RESID 147 (L): N 123.253 123.253 121.755 1.498 RESID 147 (L): HA 3.875 3.875 3.999 -0.124 RESID 147 (L): C 178.726 178.726 178.954 -0.228 RESID 147 (L): CA 58.580 58.580 58.408 0.172 RESID 147 (L): CB 40.860 40.860 41.759 -0.899 RESID 147 (L): H 8.168 8.168 7.638 0.530 RESID 148 (Q): N 118.212 118.212 118.080 0.132 RESID 148 (Q): HA 3.817 3.817 3.989 -0.172 RESID 148 (Q): C 179.686 179.686 178.509 1.177 RESID 148 (Q): CA 59.243 59.243 58.619 0.624 RESID 148 (Q): CB 27.720 27.720 27.922 -0.203 RESID 148 (Q): H 8.295 8.295 8.625 -0.330 RESID 149 (K): N 120.770 120.770 120.423 0.347 RESID 149 (K): HA 3.901 3.901 3.959 -0.058 RESID 149 (K): C 178.006 178.006 179.088 -1.082 RESID 149 (K): CA 59.532 59.532 59.636 -0.104 RESID 149 (K): CB 31.892 31.892 32.155 -0.263 RESID 149 (K): H 7.955 7.955 8.111 -0.156 RESID 150 (R): N 119.244 119.244 119.080 0.164 RESID 150 (R): HA 3.840 3.840 3.986 -0.146 RESID 150 (R): C 178.858 178.858 178.838 0.020 RESID 150 (R): CA 59.371 59.371 59.188 0.183 RESID 150 (R): CB 28.804 28.804 29.940 -1.136 RESID 150 (R): H 7.020 7.020 7.534 -0.514 RESID 151 (I): N 121.183 121.183 119.956 1.227 RESID 151 (I): HA 3.359 3.359 3.596 -0.237 RESID 151 (I): C 177.327 177.327 177.841 -0.514 RESID 151 (I): CA 67.196 67.196 64.963 2.233 RESID 151 (I): CB 38.272 38.272 37.479 0.793 RESID 151 (I): H 7.574 7.574 7.687 -0.113 RESID 152 (K): N 119.521 119.521 119.893 -0.372 RESID 152 (K): HA 3.773 3.773 3.932 -0.159 RESID 152 (K): C 178.016 178.016 178.859 -0.843 RESID 152 (K): CA 59.830 59.830 59.173 0.657 RESID 152 (K): CB 31.581 31.581 31.618 -0.037 RESID 152 (K): H 7.629 7.629 7.959 -0.330 RESID 153 (Y): N 120.178 120.178 121.088 -0.910 RESID 153 (Y): HA 4.072 4.072 4.159 -0.087 RESID 153 (Y): C 178.195 178.195 177.821 0.374 RESID 153 (Y): CA 61.316 61.316 62.151 -0.835 RESID 153 (Y): CB 37.273 37.273 38.311 -1.038 RESID 153 (Y): H 8.407 8.407 7.816 0.591 RESID 154 (C): N 117.013 117.013 118.544 -1.531 RESID 154 (C): HA 4.072 4.072 4.325 -0.253 RESID 154 (C): C 176.827 176.827 177.100 -0.273 RESID 154 (C): CA 65.780 65.780 62.367 3.413 RESID 154 (C): CB 28.160 28.160 27.314 0.846 RESID 154 (C): H 8.291 8.291 7.762 0.529 RESID 155 (K): N 118.753 118.753 120.813 -2.060 RESID 155 (K): HA 3.671 3.671 3.835 -0.164 RESID 155 (K): C 179.904 179.904 179.044 0.860 RESID 155 (K): CA 60.484 60.484 59.636 0.848 RESID 155 (K): CB 31.943 31.943 32.235 -0.292 RESID 155 (K): H 7.934 7.934 8.177 -0.243 RESID 156 (I): N 123.873 123.873 120.641 3.232 RESID 156 (I): HA 3.584 3.584 3.560 0.024 RESID 156 (I): C 179.501 179.501 177.460 2.041 RESID 156 (I): CA 65.240 65.240 65.593 -0.353 RESID 156 (I): CB 37.642 37.642 37.895 -0.253 RESID 156 (I): H 8.314 8.314 8.613 -0.299 RESID 157 (Y): N 121.132 121.132 119.832 1.300 RESID 157 (Y): HA 4.165 4.165 3.886 0.279 RESID 157 (Y): C 178.558 178.558 177.405 1.153 RESID 157 (Y): CA 62.110 62.110 61.749 0.361 RESID 157 (Y): H 8.442 8.442 7.725 0.717 RESID 158 (L): N 120.964 120.964 119.878 1.086 RESID 158 (L): HA 3.912 3.912 3.803 0.109 RESID 158 (L): C 180.130 180.130 178.668 1.462 RESID 158 (L): CA 58.686 58.686 57.763 0.923 RESID 158 (L): CB 41.730 41.730 41.492 0.238 RESID 158 (L): H 8.469 8.469 7.916 0.553 RESID 159 (S): N 116.653 116.653 114.494 2.159 RESID 159 (S): HA 4.246 4.246 4.056 0.190 RESID 159 (S): CA 61.460 61.460 61.739 -0.279 RESID 159 (S): CB 62.849 62.849 62.584 0.265 RESID 159 (S): H 7.758 7.758 8.287 -0.529 RESID 160 (K): CA 57.373 57.373 59.212 -1.839 RESID 160 (K): CB 29.832 29.832 31.996 -2.164 RESID 160 (K): H 8.425 8.425 7.342 1.083 RESID 161 (L): N 121.686 121.686 118.340 3.346 RESID 161 (L): HA 4.163 4.163 3.754 0.409 RESID 161 (L): C 180.224 180.224 178.784 1.440 RESID 161 (L): CA 57.584 57.584 57.082 0.502 RESID 161 (L): CB 41.462 41.462 41.445 0.017 RESID 161 (L): H 8.323 8.323 7.344 0.979 RESID 162 (A): N 123.102 123.102 121.177 1.925 RESID 162 (A): HA 4.130 4.130 4.088 0.042 RESID 162 (A): C 179.487 179.487 179.123 0.364 RESID 162 (A): CA 54.744 54.744 54.691 0.053 RESID 162 (A): CB 18.403 18.403 18.474 -0.071 RESID 162 (A): H 7.978 7.978 7.721 0.257 RESID 163 (K): N 116.069 116.069 116.468 -0.399 RESID 163 (K): HA 4.223 4.223 4.260 -0.037 RESID 163 (K): C 176.987 176.987 176.691 0.296 RESID 163 (K): CA 56.606 56.606 56.367 0.239 RESID 163 (K): CB 33.206 33.206 32.699 0.507 RESID 163 (K): H 7.697 7.697 7.713 -0.016 RESID 164 (G): N 108.540 108.540 107.101 1.439 RESID 164 (G): C 174.721 174.721 173.855 0.866 RESID 164 (G): CA 45.791 45.791 45.013 0.778 RESID 164 (G): H 7.772 7.772 7.410 0.362 RESID 165 (E): N 119.886 119.886 120.936 -1.050 RESID 165 (E): HA 4.050 4.050 4.355 -0.305 RESID 165 (E): C 176.027 176.027 174.696 1.331 RESID 165 (E): CA 56.853 56.853 55.656 1.197 RESID 165 (E): CB 30.338 30.338 30.688 -0.350 RESID 165 (E): H 8.065 8.065 7.638 0.427 RESID 166 (I): N 117.926 117.926 124.348 -6.422 RESID 166 (I): HA 3.902 3.902 3.985 -0.083 RESID 166 (I): C 174.138 174.138 174.203 -0.065 RESID 166 (I): CA 60.455 60.455 60.431 0.024 RESID 166 (I): CB 40.202 40.202 40.568 -0.366 RESID 166 (I): H 7.282 7.282 8.097 -0.815 N HA C CA CB H RESID 3 (S): 1.315 -0.033 0.414 -0.349 -0.119 -0.479 RESID 4 (N): 2.546 -0.114 -0.946 -0.597 0.072 -0.187 RESID 5 (A): 0.290 -0.543 -0.902 0.890 -0.516 0.981 RESID 6 (A): -3.768 -0.210 1.036 0.361 -0.352 0.116 RESID 7 (R): 2.166 -0.190 0.658 1.127 -0.428 -0.643 RESID 8 (V): 3.025 -0.512 -0.359 1.675 0.288 0.345 RESID 9 (V): -0.434 -0.318 -0.158 1.591 1.117 0.647 RESID 10 (A): 0.804 -0.098 1.213 -0.194 -0.484 0.071 RESID 11 (T): 5.159 -0.238 -0.642 0.656 -0.201 0.393 RESID 12 (A): 0.458 0.241 -0.066 0.678 0.982 0.331 RESID 13 (K): -1.080 ----- 0.848 -1.141 -0.772 0.025 RESID 14 (D): 1.907 -0.149 0.662 0.512 -0.671 -0.043 RESID 15 (F): 1.200 0.112 0.299 1.189 -1.244 -0.815 RESID 16 (D): 1.749 -0.427 1.101 0.485 0.608 -0.118 RESID 17 (K): -0.195 -0.051 0.370 0.066 0.001 0.115 RESID 18 (V): -6.667 0.510 -0.289 -2.136 -0.953 -0.389 RESID 19 (G): 1.985 ----- 0.551 0.295 ----- -0.090 RESID 20 (L): 5.421 -0.279 0.252 -0.447 0.119 0.219 RESID 21 (G): -2.475 ----- -0.155 -0.401 ----- 0.140 RESID 22 (I): -0.365 0.024 -1.310 -1.840 -1.267 0.412 RESID 23 (I): 0.277 -0.218 -0.065 0.421 -0.246 -0.685 RESID 24 (G): -4.845 ----- -0.407 0.664 ----- -0.995 RESID 25 (Y): 0.456 -0.234 -0.955 0.575 -0.195 -0.183 RESID 26 (Y): -2.736 -0.028 1.282 2.108 -1.227 -0.240 RESID 27 (L): 1.265 0.302 ----- 0.006 2.106 0.282 RESID 28 (Q): -0.252 -0.144 -1.220 -0.233 1.174 0.268 RESID 29 (L): 2.596 0.227 ----- 1.114 0.776 0.674 RESID 30 (Y): -0.950 ----- -1.485 -1.607 0.699 0.496 RESID 31 (A): -0.952 -0.460 0.131 0.221 -0.227 0.019 RESID 32 (V): -1.813 -0.225 ----- 1.768 -0.805 0.405 RESID 33 (E): -0.830 0.192 0.767 0.657 ----- -0.193 RESID 34 (L): -0.586 -0.161 2.166 -0.160 -0.139 0.631 RESID 35 (I): 2.167 -0.013 -0.056 0.364 1.015 0.501 RESID 36 (L): -3.160 0.006 -0.164 -1.040 -1.146 0.586 RESID 37 (S): 2.709 -0.300 -0.972 0.728 0.510 -0.058 RESID 38 (E): 1.532 0.100 -0.419 -0.604 0.035 -0.198 RESID 39 (E): 3.659 -0.097 0.452 1.521 -0.091 0.152 RESID 40 (D): -1.043 0.074 -0.821 -1.857 -0.690 -0.048 RESID 41 (R): -3.204 -0.265 0.031 0.248 -1.107 -0.557 RESID 42 (S): 4.342 -0.563 ----- -0.588 1.552 0.291 RESID 43 (Q): ----- -0.002 0.904 0.904 -0.574 ----- RESID 44 (E): -0.004 0.052 1.171 0.824 -0.780 1.289 RESID 45 (M): 3.392 0.152 2.038 -0.558 0.760 -0.064 RESID 46 (T): 3.950 0.174 ----- -0.271 0.566 0.756 RESID 47 (A): ----- 0.006 0.958 0.354 -0.463 0.484 RESID 48 (L): 2.875 0.237 -0.251 0.306 -0.708 0.109 RESID 49 (A): -1.814 -0.237 -0.768 0.269 -0.196 -0.004 RESID 50 (T): -1.815 0.020 -1.529 -0.102 0.464 -0.019 RESID 51 (E): 0.641 0.040 1.410 0.194 -0.133 0.230 RESID 52 (L): -0.251 0.081 ----- 0.055 0.204 0.679 RESID 53 (L): 0.118 ----- 1.331 ----- ----- 0.496 RESID 54 (D): 1.481 ----- 0.686 ----- ----- -0.003 RESID 55 (T): 2.876 -0.309 ----- 0.022 -0.639 0.462 RESID 56 (I): 1.531 0.145 ----- 0.216 0.464 1.219 RESID 57 (E): ----- ----- ----- ----- 0.144 ----- RESID 58 (A): ----- -0.125 0.433 0.432 -0.377 -0.757 RESID 59 (F): 1.944 0.054 ----- 0.034 0.016 -0.443 RESID 60 (K): ----- -0.401 0.614 0.540 -0.439 ----- RESID 61 (K): 1.081 -0.251 0.348 1.494 0.565 -0.278 RESID 62 (E): 0.387 -0.059 0.365 -0.265 -0.016 -0.130 RESID 63 (I): 1.734 -0.108 0.301 -1.440 -2.049 0.374 RESID 64 (G): 1.105 ----- 0.171 0.248 ----- -0.081 RESID 65 (G): 0.924 ----- -0.590 0.396 ----- -0.344 RESID 66 (E): 0.273 0.073 -1.465 -2.025 0.426 0.417 RESID 67 (S): 0.449 0.021 -1.827 -2.448 1.050 -0.335 RESID 68 (E): 1.549 0.183 -0.861 -1.622 0.632 -0.336 RESID 69 (A): 3.992 0.175 -0.231 -1.363 0.673 0.597 RESID 70 (E): 3.475 -0.380 1.020 2.303 -0.798 0.856 RESID 71 (D): -2.904 0.237 -0.697 -0.964 1.026 -0.666 RESID 72 (S): 1.564 0.208 -1.104 -2.457 1.329 -0.302 RESID 73 (D): 0.272 0.502 -0.981 -2.704 1.427 -0.185 RESID 74 (K): 3.305 0.091 -1.475 -1.869 -0.326 0.930 RESID 75 (S): 0.284 0.020 -0.631 -1.352 0.567 0.618 RESID 76 (L): 2.090 0.221 -0.838 -1.396 0.208 0.148 RESID 77 (H): 1.509 0.062 -0.587 -0.614 0.352 -0.048 RESID 78 (V): 1.935 -0.021 ----- -0.881 0.430 -0.120 RESID 79 (M): 1.191 -0.104 -1.518 -0.882 0.637 0.187 RESID 80 (N): -0.668 -0.715 -0.438 0.548 0.484 -0.665 RESID 81 (T): -2.793 -0.213 -1.052 -1.335 0.013 -0.319 RESID 82 (L): -1.867 -0.117 -0.580 -0.833 -0.109 -0.328 RESID 83 (I): 2.974 0.445 -0.386 -0.552 -0.314 -0.304 RESID 84 (H): 1.751 0.093 0.666 1.105 0.484 -0.461 RESID 85 (D): 2.380 -0.276 -1.103 0.510 0.110 0.479 RESID 86 (Q): -3.043 -0.172 0.221 -1.612 -0.342 0.045 RESID 87 (E): 1.892 0.036 -0.496 -1.046 -0.391 -0.338 RESID 88 (K): 0.326 -0.387 1.185 0.404 -0.299 -0.168 RESID 89 (A): 0.901 -0.497 -2.017 0.561 0.347 0.114 RESID 90 (K): -0.528 0.061 -1.066 -0.645 -2.341 -1.640 RESID 91 (I): 0.416 -0.303 0.103 -0.705 0.685 -0.424 RESID 92 (Y): 0.684 0.043 1.195 -0.614 0.486 -0.223 RESID 93 (M): -0.120 -0.236 1.919 -1.310 -1.978 -0.296 RESID 94 (L): 4.346 -0.002 -0.568 0.284 0.380 0.220 RESID 95 (N): 1.437 -0.119 ----- 0.129 -0.536 0.355 RESID 96 (F): ----- 0.386 ----- 0.479 ----- 0.333 RESID 97 (T): 1.617 -0.642 -0.487 0.946 ----- -0.776 RESID 98 (M): -1.708 0.336 1.036 -2.485 -2.536 0.321 RESID 99 (S): -1.233 0.152 0.050 0.506 -0.367 -0.120 RESID 100 (L): 1.638 -0.121 -0.227 0.594 -0.070 -0.611 RESID 101 (Y): 0.832 0.186 -0.490 -0.682 0.679 0.716 RESID 102 (N): -0.144 -0.128 1.147 0.006 0.029 0.449 RESID 103 (E): 0.922 0.062 1.273 0.177 0.066 -0.394 RESID 104 (K): 0.130 0.105 -0.425 -2.344 -3.354 0.525 RESID 105 (L): 0.934 0.135 2.147 0.236 -0.444 0.207 RESID 106 (K): 1.978 0.043 -0.641 0.348 0.432 -0.541 RESID 107 (Q): 2.643 -0.135 -0.993 0.197 -1.310 -0.100 RESID 108 (L): 0.653 -0.065 0.965 1.058 -0.397 0.308 RESID 109 (K): 1.832 -0.127 -0.169 0.118 -0.564 -0.323 RESID 110 (D): 0.968 -0.074 0.739 1.248 0.659 -0.455 RESID 111 (G): 4.271 ----- ----- -0.859 ----- 0.694 RESID 112 (P): ----- 0.456 -0.505 -0.887 2.253 ----- RESID 113 (W): 0.947 -0.060 -0.970 0.712 -3.432 0.413 RESID 114 (D): -1.083 0.002 ----- -0.777 -1.078 -1.361 RESID 115 (V): -0.618 -0.075 0.253 -0.084 -0.270 -0.242 RESID 116 (M): 2.190 0.077 0.842 -1.386 -1.431 -0.496 RESID 117 (L): 5.949 0.128 -0.985 0.425 -0.623 0.580 RESID 118 (K): -0.279 -0.116 -1.123 0.131 -0.120 -0.144 RESID 119 (R): -0.902 -0.066 1.395 0.204 -0.180 0.229 RESID 120 (S): 2.168 -0.135 -0.442 0.760 0.791 0.716 RESID 121 (L): 1.991 0.204 0.882 0.979 -0.637 0.351 RESID 122 (W): 0.707 -0.089 -1.336 0.832 0.583 -0.009 RESID 123 (C): 1.106 0.002 -0.071 -0.501 -0.412 -0.051 RESID 124 (C): -3.044 -0.309 -1.034 0.988 0.228 -0.332 RESID 125 (I): -0.687 -0.025 1.903 1.706 0.237 -0.359 RESID 126 (D): 5.344 0.156 -0.433 1.654 -0.032 0.895 RESID 127 (L): 1.265 -0.082 1.675 0.773 0.380 1.088 RESID 128 (F): -1.638 0.242 1.087 -1.160 -0.027 0.848 RESID 129 (S): -0.175 -0.172 -1.540 1.525 ----- 0.078 RESID 130 (C): 5.229 -0.138 -1.851 -3.381 -0.022 -0.017 RESID 131 (I): -1.184 0.133 -1.337 -1.106 1.375 0.293 RESID 132 (L): -3.119 -0.126 -1.239 -1.201 0.831 0.151 RESID 133 (H): -2.049 -0.065 1.209 -0.050 2.809 -0.589 RESID 134 (L): -2.569 -0.306 0.855 -0.464 -2.719 0.670 RESID 135 (W): -2.017 0.414 -2.925 1.425 -1.904 -0.661 RESID 136 (K): -3.111 -0.173 -0.311 0.906 1.441 -1.725 RESID 137 (E): -0.143 0.010 -0.616 -0.663 0.084 0.374 RESID 138 (N): -0.311 0.088 -1.499 -1.297 1.057 0.181 RESID 139 (I): 0.966 0.082 0.267 0.411 -0.276 -0.261 RESID 140 (S): 3.453 -0.208 ----- 0.754 0.115 0.277 RESID 142 (T): -1.863 -0.107 0.754 -0.541 -0.182 0.180 RESID 143 (S): 2.366 ----- -0.835 -0.303 0.249 -0.497 RESID 144 (T): 3.084 0.200 -0.118 0.799 -0.352 0.202 RESID 145 (N): 0.800 -0.069 0.380 -0.383 -0.564 -0.025 RESID 146 (S): 0.143 -0.191 0.426 -0.441 -0.285 0.175 RESID 147 (L): 1.498 -0.124 -0.228 0.172 -0.899 0.530 RESID 148 (Q): 0.132 -0.172 1.177 0.624 -0.203 -0.330 RESID 149 (K): 0.347 -0.058 -1.082 -0.104 -0.263 -0.156 RESID 150 (R): 0.164 -0.146 0.020 0.183 -1.136 -0.514 RESID 151 (I): 1.227 -0.237 -0.514 2.233 0.793 -0.113 RESID 152 (K): -0.372 -0.159 -0.843 0.657 -0.037 -0.330 RESID 153 (Y): -0.910 -0.087 0.374 -0.835 -1.038 0.591 RESID 154 (C): -1.531 -0.253 -0.273 3.413 0.846 0.529 RESID 155 (K): -2.060 -0.164 0.860 0.848 -0.292 -0.243 RESID 156 (I): 3.232 0.024 2.041 -0.353 -0.253 -0.299 RESID 157 (Y): 1.300 0.279 1.153 0.361 ----- 0.717 RESID 158 (L): 1.086 0.109 1.462 0.923 0.238 0.553 RESID 159 (S): 2.159 0.190 ----- -0.279 0.265 -0.529 RESID 160 (K): ----- ----- ----- -1.839 -2.164 1.083 RESID 161 (L): 3.346 0.409 1.440 0.502 0.017 0.979 RESID 162 (A): 1.925 0.042 0.364 0.053 -0.071 0.257 RESID 163 (K): -0.399 -0.037 0.296 0.239 0.507 -0.016 RESID 164 (G): 1.439 ----- 0.866 0.778 ----- 0.362 RESID 165 (E): -1.050 -0.305 1.331 1.197 -0.350 0.427 RESID 166 (I): -6.422 -0.083 -0.065 0.024 -0.366 -0.815 DATA CS_STAT_INFO N RMS: 2.255 ppm Count: 156 Average Difference: -0.586 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 150 Average Difference: 0.045 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 146 Average Difference: -0.007 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 161 Average Difference: 0.027 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 150 Average Difference: 0.095 +/- 0.939 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 160 Average Difference: -0.048 +/- 0.514 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.781 -0.970 RESID 2 (A): HA 4.023 4.023 4.248 -0.225 RESID 2 (A): C 179.915 179.915 178.869 1.046 RESID 2 (A): CA 55.117 55.117 55.047 0.070 RESID 2 (A): CB 18.539 18.539 18.453 0.086 RESID 2 (A): H 8.509 8.509 8.524 -0.015 RESID 3 (S): N 115.308 115.308 114.097 1.211 RESID 3 (S): HA 4.097 4.097 4.116 -0.019 RESID 3 (S): C 176.706 176.706 176.993 -0.287 RESID 3 (S): CA 60.665 60.665 61.079 -0.414 RESID 3 (S): CB 62.710 62.710 62.442 0.268 RESID 3 (S): H 7.996 7.996 8.366 -0.370 RESID 4 (N): N 122.688 122.688 121.459 1.229 RESID 4 (N): HA 4.304 4.304 4.360 -0.056 RESID 4 (N): C 176.258 176.258 177.272 -1.014 RESID 4 (N): CA 55.701 55.701 56.269 -0.568 RESID 4 (N): CB 38.177 38.177 38.181 -0.004 RESID 4 (N): H 8.075 8.075 8.197 -0.122 RESID 5 (A): N 121.900 121.900 122.887 -0.987 RESID 5 (A): HA 3.575 3.575 4.007 -0.432 RESID 5 (A): C 178.475 178.475 178.947 -0.472 RESID 5 (A): CA 55.833 55.833 54.964 0.869 RESID 5 (A): CB 17.615 17.615 18.427 -0.812 RESID 5 (A): H 8.659 8.659 7.695 0.964 RESID 6 (A): N 117.768 117.768 121.783 -4.015 RESID 6 (A): HA 3.787 3.787 3.977 -0.190 RESID 6 (A): C 180.494 180.494 179.429 1.065 RESID 6 (A): CA 55.350 55.350 55.133 0.217 RESID 6 (A): CB 17.902 17.902 17.991 -0.089 RESID 6 (A): H 7.864 7.864 7.945 -0.081 RESID 7 (R): N 121.173 121.173 119.119 2.054 RESID 7 (R): HA 3.903 3.903 4.085 -0.182 RESID 7 (R): C 179.189 179.189 178.657 0.532 RESID 7 (R): CA 59.312 59.312 58.773 0.539 RESID 7 (R): CB 29.222 29.222 30.005 -0.782 RESID 7 (R): H 7.514 7.514 8.200 -0.685 RESID 8 (V): N 122.979 122.979 120.038 2.941 RESID 8 (V): HA 3.253 3.253 3.635 -0.382 RESID 8 (V): C 177.821 177.821 177.772 0.049 RESID 8 (V): CA 67.772 67.772 66.998 0.774 RESID 8 (V): CB 31.441 31.441 31.793 -0.351 RESID 8 (V): H 8.101 8.101 7.729 0.372 RESID 9 (V): N 119.801 119.801 120.014 -0.213 RESID 9 (V): HA 3.266 3.266 3.546 -0.280 RESID 9 (V): C 177.373 177.373 177.774 -0.401 RESID 9 (V): CA 67.484 67.484 66.930 0.554 RESID 9 (V): CB 31.625 31.625 30.978 0.647 RESID 9 (V): H 8.362 8.362 7.980 0.382 RESID 10 (A): N 122.360 122.360 121.718 0.642 RESID 10 (A): HA 3.936 3.936 4.049 -0.113 RESID 10 (A): C 180.762 180.762 179.636 1.126 RESID 10 (A): CA 55.444 55.444 55.393 0.051 RESID 10 (A): CB 17.737 17.737 18.233 -0.496 RESID 10 (A): H 7.776 7.776 7.807 -0.031 RESID 11 (T): N 117.376 117.376 114.296 3.080 RESID 11 (T): HA 3.816 3.816 4.087 -0.271 RESID 11 (T): C 175.775 175.775 176.359 -0.584 RESID 11 (T): CA 66.509 66.509 66.184 0.325 RESID 11 (T): CB 68.588 68.588 68.765 -0.177 RESID 11 (T): H 8.180 8.180 7.870 0.310 RESID 12 (A): N 125.308 125.308 124.306 1.002 RESID 12 (A): HA 3.997 3.997 3.737 0.260 RESID 12 (A): C 179.399 179.399 179.243 0.156 RESID 12 (A): CA 56.076 56.076 55.508 0.568 RESID 12 (A): CB 19.244 19.244 18.228 1.016 RESID 12 (A): H 8.671 8.671 8.474 0.197 RESID 13 (K): N 116.977 116.977 118.415 -1.438 RESID 13 (K): C 179.646 179.646 178.743 0.903 RESID 13 (K): CA 58.921 58.921 59.796 -0.875 RESID 13 (K): CB 31.443 31.443 32.178 -0.735 RESID 13 (K): H 8.061 8.061 7.749 0.312 RESID 14 (D): N 121.988 121.988 120.112 1.876 RESID 14 (D): HA 4.353 4.353 4.479 -0.126 RESID 14 (D): C 179.446 179.446 178.724 0.722 RESID 14 (D): CA 57.509 57.509 57.044 0.465 RESID 14 (D): CB 40.001 40.001 40.637 -0.636 RESID 14 (D): H 7.669 7.669 7.702 -0.033 RESID 15 (F): N 119.588 119.588 118.244 1.344 RESID 15 (F): HA 4.344 4.344 4.234 0.110 RESID 15 (F): C 178.373 178.373 178.056 0.317 RESID 15 (F): CA 62.237 62.237 61.208 1.029 RESID 15 (F): CB 37.496 37.496 38.651 -1.155 RESID 15 (F): H 7.913 7.913 8.317 -0.404 RESID 16 (D): N 121.705 121.705 119.994 1.711 RESID 16 (D): HA 3.995 3.995 4.466 -0.471 RESID 16 (D): C 180.071 180.071 179.021 1.050 RESID 16 (D): CA 58.149 58.149 57.148 1.001 RESID 16 (D): CB 41.487 41.487 40.448 1.039 RESID 16 (D): H 8.324 8.324 8.112 0.212 RESID 17 (K): N 118.825 118.825 119.165 -0.340 RESID 17 (K): HA 4.037 4.037 4.092 -0.055 RESID 17 (K): C 178.407 178.407 177.873 0.534 RESID 17 (K): CA 59.061 59.061 58.905 0.156 RESID 17 (K): CB 32.584 32.584 32.524 0.060 RESID 17 (K): H 7.834 7.834 7.757 0.077 RESID 18 (V): N 110.562 110.562 117.265 -6.703 RESID 18 (V): HA 4.516 4.516 4.060 0.456 RESID 18 (V): C 176.144 176.144 176.642 -0.498 RESID 18 (V): CA 60.874 60.874 62.386 -1.512 RESID 18 (V): CB 31.160 31.160 31.622 -0.462 RESID 18 (V): H 7.185 7.185 7.574 -0.389 RESID 19 (G): N 109.272 109.272 106.920 2.352 RESID 19 (G): C 175.043 175.043 174.999 0.044 RESID 19 (G): CA 45.831 45.831 45.385 0.446 RESID 19 (G): H 7.723 7.723 7.806 -0.083 RESID 20 (L): N 125.428 125.428 122.679 2.749 RESID 20 (L): HA 4.320 4.320 4.693 -0.373 RESID 20 (L): C 177.949 177.949 177.234 0.715 RESID 20 (L): CA 52.804 52.804 53.316 -0.512 RESID 20 (L): CB 39.917 39.917 38.994 0.923 RESID 20 (L): H 8.083 8.083 8.067 0.016 RESID 21 (G): N 107.804 107.804 110.080 -2.276 RESID 21 (G): C 176.278 176.278 176.350 -0.072 RESID 21 (G): CA 47.294 47.294 47.656 -0.362 RESID 21 (G): H 7.982 7.982 7.945 0.037 RESID 22 (I): N 121.319 121.319 121.693 -0.374 RESID 22 (I): HA 3.910 3.910 3.857 0.053 RESID 22 (I): C 176.604 176.604 177.678 -1.074 RESID 22 (I): CA 61.446 61.446 63.333 -1.887 RESID 22 (I): CB 35.566 35.566 36.721 -1.155 RESID 22 (I): H 8.478 8.478 8.039 0.439 RESID 23 (I): N 120.377 120.377 119.733 0.644 RESID 23 (I): HA 3.713 3.713 3.826 -0.113 RESID 23 (I): C 178.581 178.581 178.358 0.223 RESID 23 (I): CA 64.246 64.246 63.490 0.756 RESID 23 (I): CB 36.199 36.199 36.230 -0.031 RESID 23 (I): H 6.869 6.869 7.606 -0.737 RESID 24 (G): N 103.449 103.449 108.607 -5.158 RESID 24 (G): C 175.308 175.308 175.677 -0.369 RESID 24 (G): CA 47.943 47.943 47.244 0.699 RESID 24 (G): H 7.488 7.488 7.893 -0.405 RESID 25 (Y): N 124.685 124.685 124.215 0.470 RESID 25 (Y): HA 3.666 3.666 3.641 0.025 RESID 25 (Y): C 176.208 176.208 177.299 -1.091 RESID 25 (Y): CA 61.371 61.371 61.140 0.231 RESID 25 (Y): CB 38.267 38.267 38.367 -0.100 RESID 25 (Y): H 7.931 7.931 8.186 -0.255 RESID 26 (Y): N 117.001 117.001 119.706 -2.705 RESID 26 (Y): HA 3.941 3.941 4.007 -0.066 RESID 26 (Y): C 178.753 178.753 177.504 1.249 RESID 26 (Y): CA 64.260 64.260 61.939 2.321 RESID 26 (Y): CB 37.521 37.521 38.961 -1.440 RESID 26 (Y): H 7.693 7.693 7.927 -0.234 RESID 27 (L): N 118.657 118.657 119.167 -0.510 RESID 27 (L): HA 4.311 4.311 3.999 0.312 RESID 27 (L): CA 58.297 58.297 58.365 -0.068 RESID 27 (L): CB 42.723 42.723 41.046 1.677 RESID 27 (L): H 8.339 8.339 8.741 -0.402 RESID 28 (Q): N 118.593 118.593 118.727 -0.134 RESID 28 (Q): HA 3.651 3.651 3.780 -0.129 RESID 28 (Q): C 177.282 177.282 178.460 -1.178 RESID 28 (Q): CA 58.829 58.829 59.172 -0.344 RESID 28 (Q): CB 29.648 29.648 28.610 1.038 RESID 28 (Q): H 7.970 7.970 8.238 -0.268 RESID 29 (L): N 122.111 122.111 119.695 2.416 RESID 29 (L): HA 3.944 3.944 3.721 0.223 RESID 29 (L): CA 58.666 58.666 57.598 1.068 RESID 29 (L): CB 42.008 42.008 41.330 0.678 RESID 29 (L): H 7.979 7.979 7.404 0.575 RESID 30 (Y): N 119.283 119.283 120.048 -0.765 RESID 30 (Y): C 175.775 175.775 177.217 -1.442 RESID 30 (Y): CA 59.094 59.094 60.780 -1.686 RESID 30 (Y): CB 39.073 39.073 38.354 0.719 RESID 30 (Y): H 8.093 8.093 7.567 0.526 RESID 31 (A): N 121.327 121.327 122.163 -0.836 RESID 31 (A): HA 3.368 3.368 3.851 -0.483 RESID 31 (A): C 178.955 178.955 178.843 0.112 RESID 31 (A): CA 55.547 55.547 55.310 0.237 RESID 31 (A): CB 17.963 17.963 18.188 -0.225 RESID 31 (A): H 8.394 8.394 8.300 0.094 RESID 32 (V): N 116.757 116.757 118.598 -1.841 RESID 32 (V): HA 3.260 3.260 3.488 -0.228 RESID 32 (V): CA 67.662 67.662 65.838 1.825 RESID 32 (V): CB 30.971 30.971 31.756 -0.785 RESID 32 (V): H 8.020 8.020 7.609 0.411 RESID 33 (E): N 118.775 118.775 119.591 -0.816 RESID 33 (E): HA 3.989 3.989 3.779 0.210 RESID 33 (E): C 179.746 179.746 178.954 0.792 RESID 33 (E): CA 60.003 60.003 59.329 0.674 RESID 33 (E): H 7.358 7.358 7.540 -0.182 RESID 34 (L): N 120.632 120.632 121.417 -0.785 RESID 34 (L): HA 3.649 3.649 3.837 -0.188 RESID 34 (L): C 180.336 180.336 178.408 1.928 RESID 34 (L): CA 57.675 57.675 57.648 0.027 RESID 34 (L): CB 41.588 41.588 41.791 -0.203 RESID 34 (L): H 8.390 8.390 7.730 0.660 RESID 35 (I): N 121.240 121.240 118.769 2.471 RESID 35 (I): HA 3.542 3.542 3.560 -0.018 RESID 35 (I): C 178.604 178.604 178.533 0.071 RESID 35 (I): CA 65.547 65.547 65.232 0.315 RESID 35 (I): CB 38.731 38.731 37.668 1.063 RESID 35 (I): H 8.129 8.129 7.630 0.499 RESID 36 (L): N 115.637 115.637 118.517 -2.880 RESID 36 (L): HA 4.008 4.008 3.983 0.025 RESID 36 (L): C 178.001 178.001 177.881 0.120 RESID 36 (L): CA 56.076 56.076 57.276 -1.200 RESID 36 (L): CB 39.934 39.934 41.242 -1.308 RESID 36 (L): H 8.416 8.416 7.841 0.575 RESID 37 (S): N 114.106 114.106 111.882 2.224 RESID 37 (S): HA 3.991 3.991 4.217 -0.226 RESID 37 (S): C 173.997 173.997 175.256 -1.259 RESID 37 (S): CA 60.311 60.311 59.088 1.223 RESID 37 (S): CB 63.746 63.746 63.622 0.124 RESID 37 (S): H 7.517 7.517 7.528 -0.011 RESID 38 (E): N 123.003 123.003 122.014 0.989 RESID 38 (E): HA 4.369 4.369 4.239 0.130 RESID 38 (E): C 175.780 175.780 175.809 -0.029 RESID 38 (E): CA 55.365 55.365 56.351 -0.986 RESID 38 (E): CB 30.293 30.293 30.318 -0.025 RESID 38 (E): H 7.151 7.151 7.449 -0.298 RESID 39 (E): N 126.166 126.166 122.416 3.750 RESID 39 (E): HA 4.009 4.009 4.111 -0.102 RESID 39 (E): C 176.652 176.652 176.098 0.554 RESID 39 (E): CA 58.198 58.198 56.602 1.596 RESID 39 (E): CB 30.035 30.035 30.096 -0.061 RESID 39 (E): H 8.587 8.587 8.447 0.140 RESID 40 (D): N 120.047 120.047 121.222 -1.175 RESID 40 (D): HA 4.550 4.550 4.472 0.078 RESID 40 (D): C 175.035 175.035 175.852 -0.817 RESID 40 (D): CA 53.368 53.368 55.217 -1.849 RESID 40 (D): CB 40.023 40.023 40.684 -0.661 RESID 40 (D): H 8.504 8.504 8.552 -0.048 RESID 41 (R): N 120.671 120.671 123.801 -3.130 RESID 41 (R): HA 4.389 4.389 4.636 -0.247 RESID 41 (R): C 175.755 175.755 175.974 -0.219 RESID 41 (R): CA 55.008 55.008 54.658 0.349 RESID 41 (R): CB 31.549 31.549 32.146 -0.597 RESID 41 (R): H 7.672 7.672 8.294 -0.622 RESID 42 (S): N 120.330 120.330 115.814 4.516 RESID 42 (S): HA 3.837 3.837 4.388 -0.551 RESID 42 (S): CA 57.326 57.326 58.346 -1.020 RESID 42 (S): CB 65.762 65.762 64.139 1.623 RESID 42 (S): H 8.544 8.544 8.227 0.317 RESID 43 (Q): HA 3.989 3.989 4.016 -0.027 RESID 43 (Q): C 178.907 178.907 177.864 1.043 RESID 43 (Q): CA 59.370 59.370 58.597 0.773 RESID 43 (Q): CB 27.963 27.963 28.675 -0.712 RESID 44 (E): N 120.328 120.328 120.229 0.099 RESID 44 (E): HA 4.013 4.013 3.962 0.051 RESID 44 (E): C 179.824 179.824 178.652 1.172 RESID 44 (E): CA 60.045 60.045 59.208 0.837 RESID 44 (E): CB 28.648 28.648 29.296 -0.648 RESID 44 (E): H 8.938 8.938 7.939 0.999 RESID 45 (M): N 121.030 121.030 117.736 3.294 RESID 45 (M): HA 4.412 4.412 4.249 0.163 RESID 45 (M): C 180.357 180.357 178.385 1.972 RESID 45 (M): CA 57.209 57.209 57.715 -0.506 RESID 45 (M): CB 32.436 32.436 31.881 0.555 RESID 45 (M): H 7.756 7.756 7.717 0.039 RESID 46 (T): N 120.008 120.008 115.840 4.168 RESID 46 (T): HA 4.071 4.071 3.925 0.146 RESID 46 (T): CA 67.096 67.096 66.466 0.630 RESID 46 (T): CB 68.954 68.954 68.254 0.701 RESID 46 (T): H 8.187 8.187 7.457 0.730 RESID 47 (A): HA 4.109 4.109 4.123 -0.014 RESID 47 (A): C 180.118 180.118 179.325 0.793 RESID 47 (A): CA 55.339 55.339 55.025 0.314 RESID 47 (A): CB 17.832 17.832 18.183 -0.351 RESID 47 (A): H 8.238 8.238 8.171 0.067 RESID 48 (L): N 122.093 122.093 119.268 2.825 RESID 48 (L): HA 4.263 4.263 4.015 0.248 RESID 48 (L): C 179.103 179.103 179.307 -0.204 RESID 48 (L): CA 57.740 57.740 57.471 0.270 RESID 48 (L): CB 40.796 40.796 41.498 -0.702 RESID 48 (L): H 7.778 7.778 7.643 0.135 RESID 49 (A): N 120.130 120.130 121.716 -1.586 RESID 49 (A): HA 3.721 3.721 3.935 -0.214 RESID 49 (A): C 178.676 178.676 179.426 -0.750 RESID 49 (A): CA 55.721 55.721 55.339 0.382 RESID 49 (A): CB 17.827 17.827 18.035 -0.208 RESID 49 (A): H 8.432 8.432 8.204 0.228 RESID 50 (T): N 113.333 113.333 115.458 -2.125 RESID 50 (T): HA 3.895 3.895 3.822 0.073 RESID 50 (T): C 174.948 174.948 176.531 -1.583 RESID 50 (T): CA 67.334 67.334 67.315 0.019 RESID 50 (T): CB 68.864 68.864 68.620 0.244 RESID 50 (T): H 7.857 7.857 7.789 0.068 RESID 51 (E): N 122.698 122.698 122.323 0.375 RESID 51 (E): HA 4.068 4.068 4.023 0.045 RESID 51 (E): C 179.997 179.997 178.668 1.329 RESID 51 (E): CA 59.433 59.433 59.289 0.144 RESID 51 (E): CB 29.517 29.517 29.720 -0.203 RESID 51 (E): H 7.817 7.817 7.601 0.216 RESID 52 (L): N 121.100 121.100 121.219 -0.119 RESID 52 (L): HA 4.129 4.129 4.040 0.089 RESID 52 (L): CA 57.889 57.889 57.817 0.072 RESID 52 (L): CB 41.947 41.947 41.769 0.178 RESID 52 (L): H 8.628 8.628 7.889 0.739 RESID 53 (L): N 119.935 119.935 119.784 0.151 RESID 53 (L): C 179.671 179.671 178.266 1.405 RESID 53 (L): H 8.303 8.303 7.883 0.420 RESID 54 (D): N 120.339 120.339 119.082 1.257 RESID 54 (D): C 179.106 179.106 178.420 0.686 RESID 54 (D): H 7.901 7.901 7.980 -0.079 RESID 55 (T): N 120.237 120.237 116.683 3.554 RESID 55 (T): HA 3.696 3.696 4.048 -0.352 RESID 55 (T): CA 67.340 67.340 66.823 0.517 RESID 55 (T): CB 68.151 68.151 68.527 -0.376 RESID 55 (T): H 8.262 8.262 7.690 0.572 RESID 56 (I): N 123.953 123.953 122.641 1.312 RESID 56 (I): HA 3.843 3.843 3.737 0.106 RESID 56 (I): CA 65.894 65.894 65.862 0.032 RESID 56 (I): CB 38.133 38.133 37.751 0.382 RESID 56 (I): H 8.930 8.930 7.721 1.209 RESID 57 (E): CB 29.581 29.581 29.782 -0.201 RESID 58 (A): HA 4.031 4.031 4.147 -0.116 RESID 58 (A): C 179.875 179.875 179.466 0.409 RESID 58 (A): CA 55.266 55.266 54.752 0.514 RESID 58 (A): CB 17.985 17.985 18.326 -0.341 RESID 58 (A): H 7.764 7.764 8.536 -0.772 RESID 59 (F): N 121.988 121.988 120.215 1.773 RESID 59 (F): HA 4.226 4.226 4.169 0.057 RESID 59 (F): CA 61.439 61.439 61.265 0.174 RESID 59 (F): CB 39.363 39.363 39.293 0.070 RESID 59 (F): H 8.159 8.159 8.473 -0.314 RESID 60 (K): HA 3.541 3.541 3.859 -0.318 RESID 60 (K): C 179.438 179.438 178.946 0.492 RESID 60 (K): CA 60.136 60.136 59.500 0.636 RESID 60 (K): CB 32.058 32.058 32.428 -0.370 RESID 61 (K): N 119.262 119.262 117.723 1.539 RESID 61 (K): HA 3.945 3.945 4.161 -0.216 RESID 61 (K): C 178.730 178.730 177.161 1.569 RESID 61 (K): CA 59.042 59.042 57.542 1.500 RESID 61 (K): CB 32.642 32.642 32.093 0.549 RESID 61 (K): H 7.832 7.832 7.718 0.114 RESID 62 (E): N 120.790 120.790 118.381 2.409 RESID 62 (E): HA 3.935 3.935 4.052 -0.117 RESID 62 (E): C 178.424 178.424 178.200 0.224 RESID 62 (E): CA 58.714 58.714 58.627 0.087 RESID 62 (E): CB 29.230 29.230 29.672 -0.443 RESID 62 (E): H 7.982 7.982 7.972 0.010 RESID 63 (I): N 118.463 118.463 112.134 6.329 RESID 63 (I): HA 3.689 3.689 4.073 -0.384 RESID 63 (I): C 177.555 177.555 177.362 0.193 RESID 63 (I): CA 61.499 61.499 62.520 -1.021 RESID 63 (I): CB 36.524 36.524 38.440 -1.916 RESID 63 (I): H 7.732 7.732 7.186 0.546 RESID 64 (G): N 107.973 107.973 109.087 -1.114 RESID 64 (G): C 175.271 175.271 175.294 -0.023 RESID 64 (G): CA 45.902 45.902 46.012 -0.110 RESID 64 (G): H 7.661 7.661 8.289 -0.628 RESID 65 (G): N 108.464 108.464 106.882 1.582 RESID 65 (G): C 174.800 174.800 175.352 -0.552 RESID 65 (G): CA 45.646 45.646 45.211 0.435 RESID 65 (G): H 7.808 7.808 8.051 -0.243 RESID 66 (E): N 121.162 121.162 120.808 0.354 RESID 66 (E): HA 4.105 4.105 4.098 0.007 RESID 66 (E): C 177.230 177.230 178.426 -1.196 RESID 66 (E): CA 57.224 57.224 59.128 -1.904 RESID 66 (E): CB 29.992 29.992 29.656 0.336 RESID 66 (E): H 8.203 8.203 7.776 0.427 RESID 67 (S): N 116.468 116.468 115.393 1.075 RESID 67 (S): HA 4.249 4.249 4.224 0.025 RESID 67 (S): C 174.640 174.640 176.177 -1.537 RESID 67 (S): CA 58.930 58.930 60.799 -1.869 RESID 67 (S): CB 63.912 63.912 62.673 1.239 RESID 67 (S): H 8.206 8.206 8.230 -0.024 RESID 68 (E): N 122.400 122.400 119.139 3.261 RESID 68 (E): HA 4.153 4.153 4.125 0.028 RESID 68 (E): C 176.349 176.349 176.580 -0.231 RESID 68 (E): CA 56.823 56.823 58.129 -1.306 RESID 68 (E): CB 29.981 29.981 29.647 0.334 RESID 68 (E): H 8.168 8.168 8.235 -0.067 RESID 69 (A): N 124.342 124.342 121.944 2.398 RESID 69 (A): HA 4.188 4.188 4.085 0.103 RESID 69 (A): C 178.027 178.027 176.903 1.124 RESID 69 (A): CA 52.558 52.558 52.597 -0.039 RESID 69 (A): CB 19.492 19.492 19.097 0.395 RESID 69 (A): H 7.939 7.939 7.394 0.545 RESID 70 (E): N 121.059 121.059 118.706 2.353 RESID 70 (E): HA 4.114 4.114 3.997 0.117 RESID 70 (E): C 176.519 176.519 174.963 1.556 RESID 70 (E): CA 57.304 57.304 57.089 0.215 RESID 70 (E): CB 29.827 29.827 28.937 0.890 RESID 70 (E): H 8.430 8.430 8.407 0.023 RESID 71 (D): N 120.274 120.274 118.938 1.336 RESID 71 (D): HA 4.532 4.532 4.362 0.170 RESID 71 (D): C 176.369 176.369 177.129 -0.760 RESID 71 (D): CA 54.251 54.251 55.016 -0.765 RESID 71 (D): CB 40.840 40.840 39.404 1.437 RESID 71 (D): H 8.305 8.305 8.509 -0.204 RESID 72 (S): N 116.165 116.165 110.400 5.765 RESID 72 (S): HA 4.241 4.241 4.195 0.046 RESID 72 (S): C 174.567 174.567 175.942 -1.375 RESID 72 (S): CA 59.031 59.031 60.758 -1.727 RESID 72 (S): CB 64.040 64.040 63.683 0.357 RESID 72 (S): H 7.964 7.964 8.214 -0.250 RESID 73 (D): N 122.440 122.440 123.282 -0.842 RESID 73 (D): HA 4.534 4.534 4.430 0.104 RESID 73 (D): C 176.882 176.882 178.347 -1.465 RESID 73 (D): CA 54.443 54.443 57.463 -3.020 RESID 73 (D): CB 41.336 41.336 40.179 1.157 RESID 73 (D): H 8.392 8.392 8.638 -0.246 RESID 74 (K): N 123.270 123.270 119.491 3.779 RESID 74 (K): HA 4.093 4.093 4.064 0.029 RESID 74 (K): C 177.608 177.608 178.882 -1.274 RESID 74 (K): CA 57.465 57.465 59.850 -2.385 RESID 74 (K): CB 32.146 32.146 32.413 -0.267 RESID 74 (K): H 8.317 8.317 7.685 0.632 RESID 75 (S): N 116.557 116.557 116.355 0.202 RESID 75 (S): HA 4.197 4.197 4.243 -0.046 RESID 75 (S): C 175.988 175.988 176.468 -0.480 RESID 75 (S): CA 60.434 60.434 61.663 -1.229 RESID 75 (S): CB 63.172 63.172 62.334 0.838 RESID 75 (S): H 8.387 8.387 8.080 0.307 RESID 76 (L): N 123.910 123.910 122.854 1.056 RESID 76 (L): HA 4.170 4.170 3.996 0.174 RESID 76 (L): C 178.083 178.083 178.825 -0.742 RESID 76 (L): CA 56.492 56.492 57.928 -1.436 RESID 76 (L): CB 41.697 41.697 41.501 0.196 RESID 76 (L): H 8.059 8.059 8.313 -0.254 RESID 77 (H): N 120.620 120.620 119.519 1.101 RESID 77 (H): HA 4.288 4.288 4.270 0.018 RESID 77 (H): C 177.667 177.667 177.913 -0.246 RESID 77 (H): CA 58.422 58.422 59.970 -1.548 RESID 77 (H): CB 30.264 30.264 29.828 0.436 RESID 77 (H): H 7.936 7.936 8.165 -0.229 RESID 78 (V): N 121.774 121.774 119.767 2.007 RESID 78 (V): HA 3.677 3.677 3.493 0.184 RESID 78 (V): CA 65.606 65.606 66.957 -1.351 RESID 78 (V): CB 31.864 31.864 31.890 -0.025 RESID 78 (V): H 7.916 7.916 7.938 -0.022 RESID 79 (M): N 119.660 119.660 117.516 2.144 RESID 79 (M): HA 3.925 3.925 4.099 -0.174 RESID 79 (M): C 177.077 177.077 178.803 -1.726 RESID 79 (M): CA 58.862 58.862 57.305 1.557 RESID 79 (M): CB 32.852 32.852 31.064 1.788 RESID 79 (M): H 8.149 8.149 8.054 0.095 RESID 80 (N): N 117.337 117.337 118.543 -1.206 RESID 80 (N): HA 4.138 4.138 4.736 -0.598 RESID 80 (N): C 178.133 178.133 178.277 -0.144 RESID 80 (N): CA 57.039 57.039 56.309 0.730 RESID 80 (N): CB 38.996 38.996 38.556 0.440 RESID 80 (N): H 8.202 8.202 8.714 -0.512 RESID 81 (T): N 115.517 115.517 118.159 -2.642 RESID 81 (T): HA 3.896 3.896 3.925 -0.029 RESID 81 (T): C 175.186 175.186 176.557 -1.371 RESID 81 (T): CA 66.221 66.221 66.510 -0.289 RESID 81 (T): CB 69.087 69.087 68.607 0.480 RESID 81 (T): H 7.944 7.944 7.954 -0.010 RESID 82 (L): N 119.074 119.074 119.950 -0.876 RESID 82 (L): HA 3.981 3.981 4.052 -0.071 RESID 82 (L): C 177.583 177.583 177.954 -0.371 RESID 82 (L): CA 56.540 56.540 57.232 -0.692 RESID 82 (L): CB 41.793 41.793 41.838 -0.045 RESID 82 (L): H 7.547 7.547 7.495 0.052 RESID 83 (I): N 118.085 118.085 115.517 2.568 RESID 83 (I): HA 3.843 3.843 3.461 0.382 RESID 83 (I): C 176.413 176.413 177.299 -0.886 RESID 83 (I): CA 62.727 62.727 63.547 -0.820 RESID 83 (I): CB 37.698 37.698 38.242 -0.544 RESID 83 (I): H 7.409 7.409 7.472 -0.063 RESID 84 (H): N 116.152 116.152 115.752 0.400 RESID 84 (H): HA 4.595 4.595 4.363 0.232 RESID 84 (H): C 175.707 175.707 175.555 0.152 RESID 84 (H): CA 58.628 58.628 58.422 0.206 RESID 84 (H): CB 31.403 31.403 30.499 0.904 RESID 84 (H): H 7.194 7.194 7.918 -0.724 RESID 85 (D): N 122.322 122.322 119.268 3.054 RESID 85 (D): HA 4.534 4.534 4.753 -0.219 RESID 85 (D): C 175.580 175.580 176.607 -1.027 RESID 85 (D): CA 53.345 53.345 53.332 0.013 RESID 85 (D): CB 41.118 41.118 41.511 -0.393 RESID 85 (D): H 8.505 8.505 7.797 0.708 RESID 86 (Q): N 122.783 122.783 127.220 -4.437 RESID 86 (Q): HA 3.963 3.963 4.108 -0.145 RESID 86 (Q): C 178.581 178.581 177.881 0.700 RESID 86 (Q): CA 57.954 57.954 59.319 -1.365 RESID 86 (Q): CB 28.894 28.894 29.256 -0.362 RESID 86 (Q): H 8.803 8.803 8.843 -0.040 RESID 87 (E): N 121.794 121.794 119.621 2.173 RESID 87 (E): HA 4.013 4.013 4.026 -0.013 RESID 87 (E): C 178.290 178.290 178.894 -0.604 RESID 87 (E): CA 59.038 59.038 59.948 -0.910 RESID 87 (E): CB 28.980 28.980 29.253 -0.273 RESID 87 (E): H 8.072 8.072 8.320 -0.248 RESID 88 (K): N 119.345 119.345 118.245 1.100 RESID 88 (K): HA 3.755 3.755 4.117 -0.362 RESID 88 (K): C 180.040 180.040 178.693 1.347 RESID 88 (K): CA 59.411 59.411 58.962 0.449 RESID 88 (K): CB 32.007 32.007 31.610 0.397 RESID 88 (K): H 7.588 7.588 8.076 -0.488 RESID 89 (A): N 123.933 123.933 122.660 1.273 RESID 89 (A): HA 3.739 3.739 4.232 -0.493 RESID 89 (A): C 177.457 177.457 179.569 -2.112 RESID 89 (A): CA 55.970 55.970 55.175 0.795 RESID 89 (A): CB 18.656 18.656 18.291 0.365 RESID 89 (A): H 8.500 8.500 7.375 1.125 RESID 90 (K): N 119.244 119.244 119.915 -0.671 RESID 90 (K): HA 4.044 4.044 3.867 0.177 RESID 90 (K): C 177.774 177.774 178.620 -0.846 RESID 90 (K): CA 59.078 59.078 59.593 -0.514 RESID 90 (K): CB 30.241 30.241 32.480 -2.239 RESID 90 (K): H 6.845 6.845 7.961 -1.116 RESID 91 (I): N 117.718 117.718 117.182 0.536 RESID 91 (I): HA 3.398 3.398 3.622 -0.224 RESID 91 (I): C 177.670 177.670 177.467 0.203 RESID 91 (I): CA 63.998 63.998 64.879 -0.881 RESID 91 (I): CB 37.801 37.801 37.159 0.642 RESID 91 (I): H 7.293 7.293 7.991 -0.698 RESID 92 (Y): N 121.868 121.868 121.405 0.463 RESID 92 (Y): HA 4.123 4.123 4.057 0.066 RESID 92 (Y): C 178.781 178.781 177.521 1.260 RESID 92 (Y): CA 61.642 61.642 62.310 -0.669 RESID 92 (Y): CB 39.221 39.221 38.740 0.481 RESID 92 (Y): H 8.016 8.016 7.821 0.195 RESID 93 (M): N 118.984 118.984 118.247 0.737 RESID 93 (M): HA 3.952 3.952 4.019 -0.067 RESID 93 (M): C 179.925 179.925 178.229 1.696 RESID 93 (M): CA 57.589 57.589 59.316 -1.727 RESID 93 (M): CB 30.752 30.752 32.657 -1.905 RESID 93 (M): H 8.464 8.464 8.455 0.009 RESID 94 (L): N 125.441 125.441 121.861 3.580 RESID 94 (L): HA 3.870 3.870 3.902 -0.032 RESID 94 (L): C 177.937 177.937 179.275 -1.338 RESID 94 (L): CA 58.761 58.761 57.976 0.785 RESID 94 (L): CB 41.762 41.762 41.615 0.147 RESID 94 (L): H 8.927 8.927 8.838 0.089 RESID 95 (N): N 119.066 119.066 118.500 0.566 RESID 95 (N): HA 4.262 4.262 4.340 -0.078 RESID 95 (N): CA 56.273 56.273 55.901 0.372 RESID 95 (N): CB 37.605 37.605 38.092 -0.487 RESID 95 (N): H 8.691 8.691 8.278 0.413 RESID 96 (F): HA 4.665 4.665 4.315 0.350 RESID 96 (F): CA 62.071 62.071 61.170 0.901 RESID 96 (F): H 8.317 8.317 7.911 0.406 RESID 97 (T): N 118.178 118.178 115.369 2.809 RESID 97 (T): HA 3.338 3.338 3.965 -0.627 RESID 97 (T): C 176.074 176.074 176.773 -0.699 RESID 97 (T): CA 67.986 67.986 65.905 2.081 RESID 97 (T): H 8.214 8.214 8.746 -0.532 RESID 98 (M): N 120.097 120.097 121.409 -1.312 RESID 98 (M): HA 4.403 4.403 4.338 0.065 RESID 98 (M): C 178.696 178.696 178.777 -0.081 RESID 98 (M): CA 57.029 57.029 57.289 -0.260 RESID 98 (M): CB 29.898 29.898 31.205 -1.307 RESID 98 (M): H 8.885 8.885 8.364 0.521 RESID 99 (S): N 114.959 114.959 115.953 -0.994 RESID 99 (S): HA 4.199 4.199 4.216 -0.017 RESID 99 (S): C 176.565 176.565 176.766 -0.201 RESID 99 (S): CA 61.965 61.965 61.009 0.956 RESID 99 (S): CB 62.565 62.565 62.840 -0.275 RESID 99 (S): H 7.515 7.515 7.949 -0.434 RESID 100 (L): N 125.380 125.380 123.657 1.723 RESID 100 (L): HA 3.776 3.776 3.870 -0.094 RESID 100 (L): C 177.689 177.689 177.834 -0.145 RESID 100 (L): CA 58.057 58.057 57.651 0.406 RESID 100 (L): CB 41.550 41.550 41.381 0.169 RESID 100 (L): H 7.400 7.400 8.286 -0.886 RESID 101 (Y): N 120.597 120.597 119.680 0.917 RESID 101 (Y): HA 4.116 4.116 4.068 0.048 RESID 101 (Y): C 176.825 176.825 177.382 -0.557 RESID 101 (Y): CA 61.888 61.888 62.218 -0.330 RESID 101 (Y): CB 38.993 38.993 38.478 0.515 RESID 101 (Y): H 8.880 8.880 8.997 -0.117 RESID 102 (N): N 116.869 116.869 116.409 0.460 RESID 102 (N): HA 4.166 4.166 4.284 -0.118 RESID 102 (N): C 179.089 179.089 177.727 1.362 RESID 102 (N): CA 56.212 56.212 56.023 0.189 RESID 102 (N): CB 37.734 37.734 37.687 0.047 RESID 102 (N): H 8.543 8.543 7.955 0.588 RESID 103 (E): N 121.259 121.259 120.915 0.344 RESID 103 (E): HA 3.986 3.986 3.972 0.014 RESID 103 (E): C 179.968 179.968 178.632 1.336 RESID 103 (E): CA 59.517 59.517 59.201 0.316 RESID 103 (E): CB 29.550 29.550 29.400 0.150 RESID 103 (E): H 7.872 7.872 7.900 -0.028 RESID 104 (K): N 120.268 120.268 119.512 0.756 RESID 104 (K): HA 4.046 4.046 4.162 -0.116 RESID 104 (K): C 178.355 178.355 178.923 -0.568 RESID 104 (K): CA 56.735 56.735 59.232 -2.497 RESID 104 (K): CB 29.113 29.113 32.242 -3.129 RESID 104 (K): H 8.384 8.384 7.525 0.859 RESID 105 (L): N 121.622 121.622 119.431 2.191 RESID 105 (L): HA 3.741 3.741 3.718 0.023 RESID 105 (L): C 180.552 180.552 178.546 2.006 RESID 105 (L): CA 58.172 58.172 58.270 -0.098 RESID 105 (L): CB 41.030 41.030 41.259 -0.229 RESID 105 (L): H 8.400 8.400 7.663 0.737 RESID 106 (K): N 119.498 119.498 118.000 1.498 RESID 106 (K): HA 3.914 3.914 3.910 0.004 RESID 106 (K): C 178.419 178.419 179.205 -0.786 RESID 106 (K): CA 59.383 59.383 58.920 0.462 RESID 106 (K): CB 31.808 31.808 31.459 0.349 RESID 106 (K): H 7.067 7.067 7.621 -0.554 RESID 107 (Q): N 121.405 121.405 118.812 2.593 RESID 107 (Q): HA 3.851 3.851 3.929 -0.078 RESID 107 (Q): C 177.935 177.935 178.764 -0.829 RESID 107 (Q): CA 58.481 58.481 58.988 -0.507 RESID 107 (Q): CB 26.798 26.798 28.504 -1.706 RESID 107 (Q): H 7.460 7.460 7.823 -0.363 RESID 108 (L): N 119.561 119.561 118.767 0.794 RESID 108 (L): HA 3.801 3.801 3.743 0.058 RESID 108 (L): C 179.195 179.195 178.083 1.112 RESID 108 (L): CA 58.393 58.393 57.356 1.037 RESID 108 (L): CB 41.266 41.266 41.677 -0.411 RESID 108 (L): H 8.208 8.208 7.815 0.393 RESID 109 (K): N 118.535 118.535 116.769 1.766 RESID 109 (K): HA 4.252 4.252 4.182 0.070 RESID 109 (K): C 177.726 177.726 178.048 -0.322 RESID 109 (K): CA 58.730 58.730 58.617 0.112 RESID 109 (K): CB 32.410 32.410 32.831 -0.421 RESID 109 (K): H 7.168 7.168 7.471 -0.303 RESID 110 (D): N 117.463 117.463 116.912 0.551 RESID 110 (D): HA 4.605 4.605 4.611 -0.006 RESID 110 (D): C 177.360 177.360 176.709 0.651 RESID 110 (D): CA 55.896 55.896 54.994 0.902 RESID 110 (D): CB 42.577 42.577 41.600 0.977 RESID 110 (D): H 7.861 7.861 8.385 -0.524 RESID 111 (G): N 113.059 113.059 108.305 4.754 RESID 111 (G): CA 42.052 42.052 42.718 -0.666 RESID 111 (G): H 8.479 8.479 7.761 0.718 RESID 112 (P): HA 4.463 4.463 4.007 0.456 RESID 112 (P): C 175.090 175.090 175.709 -0.619 RESID 112 (P): CA 61.364 61.364 62.185 -0.821 RESID 112 (P): CB 34.850 34.850 32.713 2.137 RESID 113 (W): N 123.164 123.164 121.936 1.228 RESID 113 (W): HA 4.710 4.710 4.719 -0.009 RESID 113 (W): C 174.605 174.605 175.209 -0.604 RESID 113 (W): CA 57.905 57.905 57.179 0.726 RESID 113 (W): CB 27.293 27.293 30.174 -2.881 RESID 113 (W): H 8.687 8.687 8.537 0.150 RESID 114 (D): N 121.356 121.356 121.870 -0.514 RESID 114 (D): HA 4.861 4.861 4.957 -0.096 RESID 114 (D): CA 52.249 52.249 52.919 -0.670 RESID 114 (D): CB 43.141 43.141 44.169 -1.028 RESID 114 (D): H 6.985 6.985 8.283 -1.298 RESID 115 (V): N 118.649 118.649 118.469 0.180 RESID 115 (V): HA 3.842 3.842 3.871 -0.029 RESID 115 (V): C 177.739 177.739 177.427 0.312 RESID 115 (V): CA 65.569 65.569 65.660 -0.091 RESID 115 (V): CB 31.677 31.677 32.242 -0.565 RESID 115 (V): H 8.206 8.206 8.356 -0.150 RESID 116 (M): N 120.401 120.401 117.975 2.426 RESID 116 (M): HA 4.303 4.303 4.216 0.087 RESID 116 (M): C 179.269 179.269 178.206 1.063 RESID 116 (M): CA 57.634 57.634 58.941 -1.307 RESID 116 (M): CB 30.414 30.414 31.956 -1.542 RESID 116 (M): H 7.642 7.642 8.157 -0.515 RESID 117 (L): N 125.503 125.503 119.308 6.195 RESID 117 (L): HA 4.245 4.245 4.096 0.149 RESID 117 (L): C 178.445 178.445 179.189 -0.744 RESID 117 (L): CA 58.200 58.200 57.909 0.291 RESID 117 (L): CB 40.089 40.089 40.618 -0.529 RESID 117 (L): H 8.157 8.157 7.647 0.510 RESID 118 (K): N 119.052 119.052 119.627 -0.575 RESID 118 (K): HA 3.805 3.805 3.956 -0.151 RESID 118 (K): C 178.251 178.251 179.276 -1.025 RESID 118 (K): CA 60.526 60.526 60.181 0.345 RESID 118 (K): CB 32.128 32.128 32.141 -0.013 RESID 118 (K): H 7.400 7.400 7.554 -0.154 RESID 119 (R): N 117.999 117.999 119.415 -1.416 RESID 119 (R): HA 4.220 4.220 4.324 -0.104 RESID 119 (R): C 180.441 180.441 179.119 1.322 RESID 119 (R): CA 59.817 59.817 59.572 0.245 RESID 119 (R): CB 30.085 30.085 30.219 -0.134 RESID 119 (R): H 8.265 8.265 7.992 0.273 RESID 120 (S): N 118.073 118.073 115.890 2.183 RESID 120 (S): HA 4.182 4.182 4.320 -0.138 RESID 120 (S): C 176.215 176.215 177.024 -0.809 RESID 120 (S): CA 62.817 62.817 61.986 0.831 RESID 120 (S): CB 63.550 63.550 63.218 0.332 RESID 120 (S): H 8.633 8.633 7.850 0.783 RESID 121 (L): N 125.029 125.029 123.942 1.087 RESID 121 (L): HA 4.219 4.219 4.066 0.153 RESID 121 (L): C 179.679 179.679 177.578 2.101 RESID 121 (L): CA 58.849 58.849 58.436 0.413 RESID 121 (L): CB 40.774 40.774 41.600 -0.826 RESID 121 (L): H 8.313 8.313 8.149 0.164 RESID 122 (W): N 120.217 120.217 119.199 1.018 RESID 122 (W): HA 4.340 4.340 4.341 -0.001 RESID 122 (W): C 177.527 177.527 178.843 -1.316 RESID 122 (W): CA 61.758 61.758 60.756 1.002 RESID 122 (W): CB 29.648 29.648 29.111 0.537 RESID 122 (W): H 7.928 7.928 8.064 -0.136 RESID 123 (C): N 119.669 119.669 118.212 1.457 RESID 123 (C): HA 4.207 4.207 4.191 0.016 RESID 123 (C): C 177.057 177.057 177.169 -0.112 RESID 123 (C): CA 62.600 62.600 62.952 -0.352 RESID 123 (C): CB 25.899 25.899 25.923 -0.024 RESID 123 (C): H 8.273 8.273 8.249 0.024 RESID 124 (C): N 116.898 116.898 120.114 -3.216 RESID 124 (C): HA 3.848 3.848 4.268 -0.420 RESID 124 (C): C 175.759 175.759 177.077 -1.318 RESID 124 (C): CA 65.653 65.653 63.877 1.776 RESID 124 (C): CB 27.517 27.517 27.268 0.249 RESID 124 (C): H 8.122 8.122 7.900 0.222 RESID 125 (I): N 120.498 120.498 120.515 -0.017 RESID 125 (I): HA 3.588 3.588 3.778 -0.190 RESID 125 (I): C 179.337 179.337 177.649 1.688 RESID 125 (I): CA 67.594 67.594 66.018 1.576 RESID 125 (I): CB 37.679 37.679 37.434 0.245 RESID 125 (I): H 8.092 8.092 8.254 -0.162 RESID 126 (D): N 125.084 125.084 120.791 4.293 RESID 126 (D): HA 4.617 4.617 4.437 0.180 RESID 126 (D): C 178.299 178.299 178.553 -0.254 RESID 126 (D): CA 59.004 59.004 57.301 1.703 RESID 126 (D): CB 40.296 40.296 40.647 -0.351 RESID 126 (D): H 9.049 9.049 8.322 0.727 RESID 127 (L): N 122.591 122.591 119.773 2.818 RESID 127 (L): HA 3.867 3.867 3.917 -0.050 RESID 127 (L): C 179.655 179.655 179.303 0.352 RESID 127 (L): CA 58.661 58.661 57.715 0.946 RESID 127 (L): CB 42.194 42.194 41.781 0.413 RESID 127 (L): H 8.888 8.888 7.676 1.212 RESID 128 (F): N 117.498 117.498 118.576 -1.078 RESID 128 (F): HA 4.322 4.322 4.120 0.202 RESID 128 (F): C 178.533 178.533 178.272 0.261 RESID 128 (F): CA 60.932 60.932 62.485 -1.553 RESID 128 (F): CB 39.053 39.053 38.612 0.441 RESID 128 (F): H 8.947 8.947 7.985 0.962 RESID 129 (S): N 115.398 115.398 115.470 -0.072 RESID 129 (S): HA 4.046 4.046 4.303 -0.257 RESID 129 (S): C 175.168 175.168 176.783 -1.615 RESID 129 (S): CA 63.015 63.015 62.376 0.639 RESID 129 (S): H 8.578 8.578 8.907 -0.329 RESID 130 (C): N 125.556 125.556 120.009 5.547 RESID 130 (C): HA 4.109 4.109 4.324 -0.215 RESID 130 (C): C 175.294 175.294 176.832 -1.538 RESID 130 (C): CA 61.438 61.438 61.590 -0.152 RESID 130 (C): CB 27.050 27.050 26.619 0.431 RESID 130 (C): H 8.289 8.289 8.199 0.090 RESID 131 (I): N 120.232 120.232 122.800 -2.568 RESID 131 (I): HA 4.033 4.033 4.066 -0.033 RESID 131 (I): C 177.297 177.297 178.849 -1.552 RESID 131 (I): CA 64.652 64.652 65.319 -0.666 RESID 131 (I): CB 39.102 39.102 37.900 1.202 RESID 131 (I): H 7.943 7.943 7.814 0.129 RESID 132 (L): N 116.422 116.422 119.367 -2.945 RESID 132 (L): HA 3.845 3.845 3.992 -0.147 RESID 132 (L): C 177.816 177.816 179.113 -1.297 RESID 132 (L): CA 57.078 57.078 58.082 -1.004 RESID 132 (L): CB 42.213 42.213 41.529 0.684 RESID 132 (L): H 7.846 7.846 8.356 -0.510 RESID 133 (H): N 116.929 116.929 119.204 -2.275 RESID 133 (H): HA 4.139 4.139 4.265 -0.126 RESID 133 (H): C 178.669 178.669 177.418 1.251 RESID 133 (H): CA 59.736 59.736 59.943 -0.207 RESID 133 (H): CB 33.152 33.152 30.537 2.615 RESID 133 (H): H 7.822 7.822 8.193 -0.371 RESID 134 (L): N 116.898 116.898 119.934 -3.036 RESID 134 (L): HA 3.733 3.733 4.209 -0.476 RESID 134 (L): C 179.402 179.402 179.071 0.331 RESID 134 (L): CA 57.227 57.227 57.818 -0.591 RESID 134 (L): CB 39.539 39.539 42.179 -2.640 RESID 134 (L): H 8.688 8.688 7.987 0.701 RESID 135 (W): N 115.602 115.602 118.036 -2.434 RESID 135 (W): HA 5.008 5.008 4.639 0.369 RESID 135 (W): C 175.022 175.022 178.084 -3.062 RESID 135 (W): CA 59.426 59.426 58.521 0.905 RESID 135 (W): CB 27.085 27.085 29.183 -2.098 RESID 135 (W): H 7.638 7.638 8.427 -0.789 RESID 136 (K): N 119.721 119.721 122.953 -3.232 RESID 136 (K): HA 3.816 3.816 3.974 -0.158 RESID 136 (K): C 178.279 178.279 178.326 -0.047 RESID 136 (K): CA 60.193 60.193 59.790 0.403 RESID 136 (K): CB 33.057 33.057 31.852 1.205 RESID 136 (K): H 6.538 6.538 8.451 -1.913 RESID 137 (E): N 115.407 115.407 116.037 -0.630 RESID 137 (E): HA 4.167 4.167 4.141 0.026 RESID 137 (E): C 176.700 176.700 177.374 -0.674 RESID 137 (E): CA 57.850 57.850 58.537 -0.687 RESID 137 (E): CB 29.160 29.160 29.019 0.141 RESID 137 (E): H 8.596 8.596 8.185 0.411 RESID 138 (N): N 116.669 116.669 116.420 0.249 RESID 138 (N): HA 4.906 4.906 4.828 0.078 RESID 138 (N): C 173.481 173.481 174.907 -1.426 RESID 138 (N): CA 52.814 52.814 53.907 -1.093 RESID 138 (N): CB 40.837 40.837 39.652 1.185 RESID 138 (N): H 8.343 8.343 8.182 0.161 RESID 139 (I): N 120.703 120.703 121.629 -0.926 RESID 139 (I): HA 4.344 4.344 4.279 0.065 RESID 139 (I): C 175.241 175.241 175.460 -0.219 RESID 139 (I): CA 60.792 60.792 58.639 2.153 RESID 139 (I): CB 40.274 40.274 38.550 1.724 RESID 139 (I): H 7.167 7.167 7.636 -0.469 RESID 140 (S): N 123.284 123.284 120.442 2.842 RESID 140 (S): HA 4.345 4.345 4.523 -0.178 RESID 140 (S): CA 58.095 58.095 57.184 0.912 RESID 140 (S): CB 65.370 65.370 64.399 0.971 RESID 140 (S): H 8.727 8.727 8.621 0.106 RESID 142 (T): N 113.868 113.868 115.287 -1.419 RESID 142 (T): HA 3.976 3.976 4.250 -0.274 RESID 142 (T): C 177.559 177.559 176.889 0.670 RESID 142 (T): CA 66.007 66.007 65.581 0.426 RESID 142 (T): CB 68.530 68.530 68.199 0.331 RESID 142 (T): H 8.243 8.243 8.143 0.100 RESID 143 (S): N 120.786 120.786 118.015 2.771 RESID 143 (S): C 175.844 175.844 176.776 -0.932 RESID 143 (S): CA 62.102 62.102 62.115 -0.013 RESID 143 (S): CB 63.086 63.086 62.594 0.492 RESID 143 (S): H 7.915 7.915 8.182 -0.267 RESID 144 (T): N 120.946 120.946 118.361 2.585 RESID 144 (T): HA 4.299 4.299 4.000 0.299 RESID 144 (T): C 175.874 175.874 176.092 -0.218 RESID 144 (T): CA 67.487 67.487 66.894 0.593 RESID 144 (T): CB 68.485 68.485 68.587 -0.102 RESID 144 (T): H 8.746 8.746 8.658 0.088 RESID 145 (N): N 120.069 120.069 119.606 0.463 RESID 145 (N): HA 4.308 4.308 4.432 -0.124 RESID 145 (N): C 177.917 177.917 177.440 0.477 RESID 145 (N): CA 56.337 56.337 56.583 -0.246 RESID 145 (N): CB 38.100 38.100 38.483 -0.383 RESID 145 (N): H 7.940 7.940 7.785 0.155 RESID 146 (S): N 116.905 116.905 116.716 0.189 RESID 146 (S): HA 3.936 3.936 4.178 -0.242 RESID 146 (S): C 176.963 176.963 176.779 0.184 RESID 146 (S): CA 61.997 61.997 61.975 0.022 RESID 146 (S): CB 62.879 62.879 63.042 -0.163 RESID 146 (S): H 7.951 7.951 7.701 0.250 RESID 147 (L): N 123.253 123.253 121.844 1.409 RESID 147 (L): HA 3.875 3.875 3.916 -0.041 RESID 147 (L): C 178.726 178.726 179.175 -0.449 RESID 147 (L): CA 58.580 58.580 57.822 0.758 RESID 147 (L): CB 40.860 40.860 41.791 -0.931 RESID 147 (L): H 8.168 8.168 7.789 0.379 RESID 148 (Q): N 118.212 118.212 117.850 0.362 RESID 148 (Q): HA 3.817 3.817 4.033 -0.216 RESID 148 (Q): C 179.686 179.686 178.215 1.471 RESID 148 (Q): CA 59.243 59.243 58.287 0.956 RESID 148 (Q): CB 27.720 27.720 27.752 -0.032 RESID 148 (Q): H 8.295 8.295 8.733 -0.438 RESID 149 (K): N 120.770 120.770 120.945 -0.175 RESID 149 (K): HA 3.901 3.901 3.920 -0.019 RESID 149 (K): C 178.006 178.006 178.643 -0.637 RESID 149 (K): CA 59.532 59.532 59.596 -0.064 RESID 149 (K): CB 31.892 31.892 32.414 -0.522 RESID 149 (K): H 7.955 7.955 8.420 -0.465 RESID 150 (R): N 119.244 119.244 119.119 0.125 RESID 150 (R): HA 3.840 3.840 4.007 -0.167 RESID 150 (R): C 178.858 178.858 178.711 0.147 RESID 150 (R): CA 59.371 59.371 59.222 0.149 RESID 150 (R): CB 28.804 28.804 29.942 -1.138 RESID 150 (R): H 7.020 7.020 7.617 -0.597 RESID 151 (I): N 121.183 121.183 119.677 1.506 RESID 151 (I): HA 3.359 3.359 3.500 -0.141 RESID 151 (I): C 177.327 177.327 177.914 -0.587 RESID 151 (I): CA 67.196 67.196 64.886 2.310 RESID 151 (I): CB 38.272 38.272 37.619 0.653 RESID 151 (I): H 7.574 7.574 7.655 -0.081 RESID 152 (K): N 119.521 119.521 120.690 -1.169 RESID 152 (K): HA 3.773 3.773 3.873 -0.100 RESID 152 (K): C 178.016 178.016 178.533 -0.517 RESID 152 (K): CA 59.830 59.830 59.910 -0.080 RESID 152 (K): CB 31.581 31.581 32.243 -0.662 RESID 152 (K): H 7.629 7.629 8.107 -0.478 RESID 153 (Y): N 120.178 120.178 120.366 -0.188 RESID 153 (Y): HA 4.072 4.072 4.127 -0.055 RESID 153 (Y): C 178.195 178.195 177.820 0.375 RESID 153 (Y): CA 61.316 61.316 61.708 -0.392 RESID 153 (Y): CB 37.273 37.273 38.401 -1.128 RESID 153 (Y): H 8.407 8.407 7.812 0.595 RESID 154 (C): N 117.013 117.013 118.172 -1.159 RESID 154 (C): HA 4.072 4.072 4.091 -0.019 RESID 154 (C): C 176.827 176.827 177.174 -0.347 RESID 154 (C): CA 65.780 65.780 63.066 2.714 RESID 154 (C): CB 28.160 28.160 27.903 0.257 RESID 154 (C): H 8.291 8.291 7.795 0.496 RESID 155 (K): N 118.753 118.753 120.408 -1.655 RESID 155 (K): HA 3.671 3.671 3.819 -0.148 RESID 155 (K): C 179.904 179.904 178.742 1.162 RESID 155 (K): CA 60.484 60.484 59.401 1.083 RESID 155 (K): CB 31.943 31.943 32.198 -0.255 RESID 155 (K): H 7.934 7.934 7.987 -0.053 RESID 156 (I): N 123.873 123.873 121.203 2.670 RESID 156 (I): HA 3.584 3.584 3.614 -0.030 RESID 156 (I): C 179.501 179.501 177.915 1.586 RESID 156 (I): CA 65.240 65.240 65.585 -0.345 RESID 156 (I): CB 37.642 37.642 37.949 -0.307 RESID 156 (I): H 8.314 8.314 8.505 -0.191 RESID 157 (Y): N 121.132 121.132 119.878 1.254 RESID 157 (Y): HA 4.165 4.165 3.952 0.213 RESID 157 (Y): C 178.558 178.558 177.415 1.143 RESID 157 (Y): CA 62.110 62.110 61.787 0.323 RESID 157 (Y): H 8.442 8.442 7.593 0.849 RESID 158 (L): N 120.964 120.964 120.073 0.891 RESID 158 (L): HA 3.912 3.912 3.842 0.070 RESID 158 (L): C 180.130 180.130 178.527 1.603 RESID 158 (L): CA 58.686 58.686 57.564 1.122 RESID 158 (L): CB 41.730 41.730 41.632 0.098 RESID 158 (L): H 8.469 8.469 7.785 0.684 RESID 159 (S): N 116.653 116.653 114.623 2.030 RESID 159 (S): HA 4.246 4.246 4.015 0.231 RESID 159 (S): CA 61.460 61.460 61.753 -0.293 RESID 159 (S): CB 62.849 62.849 62.795 0.054 RESID 159 (S): H 7.758 7.758 8.448 -0.690 RESID 160 (K): CA 57.373 57.373 59.099 -1.726 RESID 160 (K): CB 29.832 29.832 31.958 -2.126 RESID 160 (K): H 8.425 8.425 7.354 1.071 RESID 161 (L): N 121.686 121.686 118.734 2.952 RESID 161 (L): HA 4.163 4.163 3.795 0.368 RESID 161 (L): C 180.224 180.224 179.134 1.090 RESID 161 (L): CA 57.584 57.584 57.286 0.298 RESID 161 (L): CB 41.462 41.462 41.499 -0.037 RESID 161 (L): H 8.323 8.323 7.556 0.767 RESID 162 (A): N 123.102 123.102 120.990 2.112 RESID 162 (A): HA 4.130 4.130 4.075 0.055 RESID 162 (A): C 179.487 179.487 179.129 0.358 RESID 162 (A): CA 54.744 54.744 54.691 0.053 RESID 162 (A): CB 18.403 18.403 18.486 -0.083 RESID 162 (A): H 7.978 7.978 7.560 0.418 RESID 163 (K): N 116.069 116.069 116.299 -0.230 RESID 163 (K): HA 4.223 4.223 4.265 -0.042 RESID 163 (K): C 176.987 176.987 176.583 0.404 RESID 163 (K): CA 56.606 56.606 56.259 0.347 RESID 163 (K): CB 33.206 33.206 32.708 0.498 RESID 163 (K): H 7.697 7.697 7.725 -0.028 RESID 164 (G): N 108.540 108.540 107.232 1.308 RESID 164 (G): C 174.721 174.721 173.874 0.847 RESID 164 (G): CA 45.791 45.791 44.871 0.920 RESID 164 (G): H 7.772 7.772 7.579 0.193 RESID 165 (E): N 119.886 119.886 120.611 -0.725 RESID 165 (E): HA 4.050 4.050 4.353 -0.303 RESID 165 (E): C 176.027 176.027 175.013 1.014 RESID 165 (E): CA 56.853 56.853 55.102 1.752 RESID 165 (E): CB 30.338 30.338 30.929 -0.591 RESID 165 (E): H 8.065 8.065 7.874 0.191 RESID 166 (I): N 117.926 117.926 122.779 -4.853 RESID 166 (I): HA 3.902 3.902 3.913 -0.011 RESID 166 (I): C 174.138 174.138 176.563 -2.425 RESID 166 (I): CA 60.455 60.455 58.523 1.932 RESID 166 (I): CB 40.202 40.202 38.689 1.513 RESID 166 (I): H 7.282 7.282 8.146 -0.864 N HA C CA CB H RESID 3 (S): 1.211 -0.019 -0.287 -0.414 0.268 -0.370 RESID 4 (N): 1.229 -0.056 -1.014 -0.568 -0.004 -0.122 RESID 5 (A): -0.987 -0.432 -0.472 0.869 -0.812 0.964 RESID 6 (A): -4.015 -0.190 1.065 0.217 -0.089 -0.081 RESID 7 (R): 2.054 -0.182 0.532 0.539 -0.782 -0.685 RESID 8 (V): 2.941 -0.382 0.049 0.774 -0.351 0.372 RESID 9 (V): -0.213 -0.280 -0.401 0.554 0.647 0.382 RESID 10 (A): 0.642 -0.113 1.126 0.051 -0.496 -0.031 RESID 11 (T): 3.080 -0.271 -0.584 0.325 -0.177 0.310 RESID 12 (A): 1.002 0.260 0.156 0.568 1.016 0.197 RESID 13 (K): -1.438 ----- 0.903 -0.875 -0.735 0.312 RESID 14 (D): 1.876 -0.126 0.722 0.465 -0.636 -0.033 RESID 15 (F): 1.344 0.110 0.317 1.029 -1.155 -0.404 RESID 16 (D): 1.711 -0.471 1.050 1.001 1.039 0.212 RESID 17 (K): -0.340 -0.055 0.534 0.156 0.060 0.077 RESID 18 (V): -6.703 0.456 -0.498 -1.512 -0.462 -0.389 RESID 19 (G): 2.352 ----- 0.044 0.446 ----- -0.083 RESID 20 (L): 2.749 -0.373 0.715 -0.512 0.923 0.016 RESID 21 (G): -2.276 ----- -0.072 -0.362 ----- 0.037 RESID 22 (I): -0.374 0.053 -1.074 -1.887 -1.155 0.439 RESID 23 (I): 0.644 -0.113 0.223 0.756 -0.031 -0.737 RESID 24 (G): -5.158 ----- -0.369 0.699 ----- -0.405 RESID 25 (Y): 0.470 0.025 -1.091 0.231 -0.100 -0.255 RESID 26 (Y): -2.705 -0.066 1.249 2.321 -1.440 -0.234 RESID 27 (L): -0.510 0.312 ----- -0.068 1.677 -0.402 RESID 28 (Q): -0.134 -0.129 -1.178 -0.344 1.038 -0.268 RESID 29 (L): 2.416 0.223 ----- 1.068 0.678 0.575 RESID 30 (Y): -0.765 ----- -1.442 -1.686 0.719 0.526 RESID 31 (A): -0.836 -0.483 0.112 0.237 -0.225 0.094 RESID 32 (V): -1.841 -0.228 ----- 1.825 -0.785 0.411 RESID 33 (E): -0.816 0.210 0.792 0.674 ----- -0.182 RESID 34 (L): -0.785 -0.188 1.928 0.027 -0.203 0.660 RESID 35 (I): 2.471 -0.018 0.071 0.315 1.063 0.499 RESID 36 (L): -2.880 0.025 0.120 -1.200 -1.308 0.575 RESID 37 (S): 2.224 -0.226 -1.259 1.223 0.124 -0.011 RESID 38 (E): 0.989 0.130 -0.029 -0.986 -0.025 -0.298 RESID 39 (E): 3.750 -0.102 0.554 1.596 -0.061 0.140 RESID 40 (D): -1.175 0.078 -0.817 -1.849 -0.661 -0.048 RESID 41 (R): -3.130 -0.247 -0.219 0.349 -0.597 -0.622 RESID 42 (S): 4.516 -0.551 ----- -1.020 1.623 0.317 RESID 43 (Q): ----- -0.027 1.043 0.773 -0.712 ----- RESID 44 (E): 0.099 0.051 1.172 0.837 -0.648 0.999 RESID 45 (M): 3.294 0.163 1.972 -0.506 0.555 0.039 RESID 46 (T): 4.168 0.146 ----- 0.630 0.701 0.730 RESID 47 (A): ----- -0.014 0.793 0.314 -0.351 0.067 RESID 48 (L): 2.825 0.248 -0.204 0.270 -0.702 0.135 RESID 49 (A): -1.586 -0.214 -0.750 0.382 -0.208 0.228 RESID 50 (T): -2.125 0.073 -1.583 0.019 0.244 0.068 RESID 51 (E): 0.375 0.045 1.329 0.144 -0.203 0.216 RESID 52 (L): -0.119 0.089 ----- 0.072 0.178 0.739 RESID 53 (L): 0.151 ----- 1.405 ----- ----- 0.420 RESID 54 (D): 1.257 ----- 0.686 ----- ----- -0.079 RESID 55 (T): 3.554 -0.352 ----- 0.517 -0.376 0.572 RESID 56 (I): 1.312 0.106 ----- 0.032 0.382 1.209 RESID 57 (E): ----- ----- ----- ----- -0.201 ----- RESID 58 (A): ----- -0.116 0.409 0.514 -0.341 -0.772 RESID 59 (F): 1.773 0.057 ----- 0.174 0.070 -0.314 RESID 60 (K): ----- -0.318 0.492 0.636 -0.370 ----- RESID 61 (K): 1.539 -0.216 1.569 1.500 0.549 0.114 RESID 62 (E): 2.409 -0.117 0.224 0.087 -0.443 0.010 RESID 63 (I): 6.329 -0.384 0.193 -1.021 -1.916 0.546 RESID 64 (G): -1.114 ----- -0.023 -0.110 ----- -0.628 RESID 65 (G): 1.582 ----- -0.552 0.435 ----- -0.243 RESID 66 (E): 0.354 0.007 -1.196 -1.904 0.336 0.427 RESID 67 (S): 1.075 0.025 -1.537 -1.869 1.239 -0.024 RESID 68 (E): 3.261 0.028 -0.231 -1.306 0.334 -0.067 RESID 69 (A): 2.398 0.103 1.124 -0.039 0.395 0.545 RESID 70 (E): 2.353 0.117 1.556 0.215 0.890 0.023 RESID 71 (D): 1.336 0.170 -0.760 -0.765 1.437 -0.204 RESID 72 (S): 5.765 0.046 -1.375 -1.727 0.357 -0.250 RESID 73 (D): -0.842 0.104 -1.465 -3.020 1.157 -0.246 RESID 74 (K): 3.779 0.029 -1.274 -2.385 -0.267 0.632 RESID 75 (S): 0.202 -0.046 -0.480 -1.229 0.838 0.307 RESID 76 (L): 1.056 0.174 -0.742 -1.436 0.196 -0.254 RESID 77 (H): 1.101 0.018 -0.246 -1.548 0.436 -0.229 RESID 78 (V): 2.007 0.184 ----- -1.351 -0.025 -0.022 RESID 79 (M): 2.144 -0.174 -1.726 1.557 1.788 0.095 RESID 80 (N): -1.206 -0.598 -0.144 0.730 0.440 -0.512 RESID 81 (T): -2.642 -0.029 -1.371 -0.289 0.480 -0.010 RESID 82 (L): -0.876 -0.071 -0.371 -0.692 -0.045 0.052 RESID 83 (I): 2.568 0.382 -0.886 -0.820 -0.544 -0.063 RESID 84 (H): 0.400 0.232 0.152 0.206 0.904 -0.724 RESID 85 (D): 3.054 -0.219 -1.027 0.013 -0.393 0.708 RESID 86 (Q): -4.437 -0.145 0.700 -1.365 -0.362 -0.040 RESID 87 (E): 2.173 -0.013 -0.604 -0.910 -0.273 -0.248 RESID 88 (K): 1.100 -0.362 1.347 0.449 0.397 -0.488 RESID 89 (A): 1.273 -0.493 -2.112 0.795 0.365 1.125 RESID 90 (K): -0.671 0.177 -0.846 -0.514 -2.239 -1.116 RESID 91 (I): 0.536 -0.224 0.203 -0.881 0.642 -0.698 RESID 92 (Y): 0.463 0.066 1.260 -0.669 0.481 0.195 RESID 93 (M): 0.737 -0.067 1.696 -1.727 -1.905 0.009 RESID 94 (L): 3.580 -0.032 -1.338 0.785 0.147 0.089 RESID 95 (N): 0.566 -0.078 ----- 0.372 -0.487 0.413 RESID 96 (F): ----- 0.350 ----- 0.901 ----- 0.406 RESID 97 (T): 2.809 -0.627 -0.699 2.081 ----- -0.532 RESID 98 (M): -1.312 0.065 -0.081 -0.260 -1.307 0.521 RESID 99 (S): -0.994 -0.017 -0.201 0.956 -0.275 -0.434 RESID 100 (L): 1.723 -0.094 -0.145 0.406 0.169 -0.886 RESID 101 (Y): 0.917 0.048 -0.557 -0.330 0.515 -0.117 RESID 102 (N): 0.460 -0.118 1.362 0.189 0.047 0.588 RESID 103 (E): 0.344 0.014 1.336 0.316 0.150 -0.028 RESID 104 (K): 0.756 -0.116 -0.568 -2.497 -3.129 0.859 RESID 105 (L): 2.191 0.023 2.006 -0.098 -0.229 0.737 RESID 106 (K): 1.498 0.004 -0.786 0.462 0.349 -0.554 RESID 107 (Q): 2.593 -0.078 -0.829 -0.507 -1.706 -0.363 RESID 108 (L): 0.794 0.058 1.112 1.037 -0.411 0.393 RESID 109 (K): 1.766 0.070 -0.322 0.112 -0.421 -0.303 RESID 110 (D): 0.551 -0.006 0.651 0.902 0.977 -0.524 RESID 111 (G): 4.754 ----- ----- -0.666 ----- 0.718 RESID 112 (P): ----- 0.456 -0.619 -0.821 2.137 ----- RESID 113 (W): 1.228 -0.009 -0.604 0.726 -2.881 0.150 RESID 114 (D): -0.514 -0.096 ----- -0.670 -1.028 -1.298 RESID 115 (V): 0.180 -0.029 0.312 -0.091 -0.565 -0.150 RESID 116 (M): 2.426 0.087 1.063 -1.307 -1.542 -0.515 RESID 117 (L): 6.195 0.149 -0.744 0.291 -0.529 0.510 RESID 118 (K): -0.575 -0.151 -1.025 0.345 -0.013 -0.154 RESID 119 (R): -1.416 -0.104 1.322 0.245 -0.134 0.273 RESID 120 (S): 2.183 -0.138 -0.809 0.831 0.332 0.783 RESID 121 (L): 1.087 0.153 2.101 0.413 -0.826 0.164 RESID 122 (W): 1.018 -0.001 -1.316 1.002 0.537 -0.136 RESID 123 (C): 1.457 0.016 -0.112 -0.352 -0.024 0.024 RESID 124 (C): -3.216 -0.420 -1.318 1.776 0.249 0.222 RESID 125 (I): -0.017 -0.190 1.688 1.576 0.245 -0.162 RESID 126 (D): 4.293 0.180 -0.254 1.703 -0.351 0.727 RESID 127 (L): 2.818 -0.050 0.352 0.946 0.413 1.212 RESID 128 (F): -1.078 0.202 0.261 -1.553 0.441 0.962 RESID 129 (S): -0.072 -0.257 -1.615 0.639 ----- -0.329 RESID 130 (C): 5.547 -0.215 -1.538 -0.152 0.431 0.090 RESID 131 (I): -2.568 -0.033 -1.552 -0.666 1.202 0.129 RESID 132 (L): -2.945 -0.147 -1.297 -1.004 0.684 -0.510 RESID 133 (H): -2.275 -0.126 1.251 -0.207 2.615 -0.371 RESID 134 (L): -3.036 -0.476 0.331 -0.591 -2.640 0.701 RESID 135 (W): -2.434 0.369 -3.062 0.905 -2.098 -0.789 RESID 136 (K): -3.232 -0.158 -0.047 0.403 1.205 -1.913 RESID 137 (E): -0.630 0.026 -0.674 -0.687 0.141 0.411 RESID 138 (N): 0.249 0.078 -1.426 -1.093 1.185 0.161 RESID 139 (I): -0.926 0.065 -0.219 2.153 1.724 -0.469 RESID 140 (S): 2.842 -0.178 ----- 0.912 0.971 0.106 RESID 142 (T): -1.419 -0.274 0.670 0.426 0.331 0.100 RESID 143 (S): 2.771 ----- -0.932 -0.013 0.492 -0.267 RESID 144 (T): 2.585 0.299 -0.218 0.593 -0.102 0.088 RESID 145 (N): 0.463 -0.124 0.477 -0.246 -0.383 0.155 RESID 146 (S): 0.189 -0.242 0.184 0.022 -0.163 0.250 RESID 147 (L): 1.409 -0.041 -0.449 0.758 -0.931 0.379 RESID 148 (Q): 0.362 -0.216 1.471 0.956 -0.032 -0.438 RESID 149 (K): -0.175 -0.019 -0.637 -0.064 -0.522 -0.465 RESID 150 (R): 0.125 -0.167 0.147 0.149 -1.138 -0.597 RESID 151 (I): 1.506 -0.141 -0.587 2.310 0.653 -0.081 RESID 152 (K): -1.169 -0.100 -0.517 -0.080 -0.662 -0.478 RESID 153 (Y): -0.188 -0.055 0.375 -0.392 -1.128 0.595 RESID 154 (C): -1.159 -0.019 -0.347 2.714 0.257 0.496 RESID 155 (K): -1.655 -0.148 1.162 1.083 -0.255 -0.053 RESID 156 (I): 2.670 -0.030 1.586 -0.345 -0.307 -0.191 RESID 157 (Y): 1.254 0.213 1.143 0.323 ----- 0.849 RESID 158 (L): 0.891 0.070 1.603 1.122 0.098 0.684 RESID 159 (S): 2.030 0.231 ----- -0.293 0.054 -0.690 RESID 160 (K): ----- ----- ----- -1.726 -2.126 1.071 RESID 161 (L): 2.952 0.368 1.090 0.298 -0.037 0.767 RESID 162 (A): 2.112 0.055 0.358 0.053 -0.083 0.418 RESID 163 (K): -0.230 -0.042 0.404 0.347 0.498 -0.028 RESID 164 (G): 1.308 ----- 0.847 0.920 ----- 0.193 RESID 165 (E): -0.725 -0.303 1.014 1.752 -0.591 0.191 RESID 166 (I): -4.853 -0.011 -2.425 1.932 1.513 -0.864 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 156 Average Difference: -0.618 +/- 2.205 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 150 Average Difference: 0.048 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 146 Average Difference: 0.013 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 161 Average Difference: -0.067 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 150 Average Difference: 0.042 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 160 Average Difference: -0.046 +/- 0.504 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.780 -0.969 RESID 2 (A): HA 4.023 4.023 4.156 -0.133 RESID 2 (A): C 179.915 179.915 179.565 0.350 RESID 2 (A): CA 55.117 55.117 55.210 -0.093 RESID 2 (A): CB 18.539 18.539 18.489 0.050 RESID 2 (A): H 8.509 8.509 8.440 0.069 RESID 3 (S): N 115.308 115.308 114.533 0.775 RESID 3 (S): HA 4.097 4.097 4.108 -0.011 RESID 3 (S): C 176.706 176.706 176.317 0.389 RESID 3 (S): CA 60.665 60.665 61.876 -1.210 RESID 3 (S): CB 62.710 62.710 62.325 0.385 RESID 3 (S): H 7.996 7.996 8.459 -0.463 RESID 4 (N): N 122.688 122.688 120.364 2.324 RESID 4 (N): HA 4.304 4.304 4.405 -0.101 RESID 4 (N): C 176.258 176.258 177.159 -0.901 RESID 4 (N): CA 55.701 55.701 56.092 -0.390 RESID 4 (N): CB 38.177 38.177 37.739 0.438 RESID 4 (N): H 8.075 8.075 7.564 0.511 RESID 5 (A): N 121.900 121.900 121.820 0.080 RESID 5 (A): HA 3.575 3.575 4.107 -0.532 RESID 5 (A): C 178.475 178.475 179.428 -0.953 RESID 5 (A): CA 55.833 55.833 54.938 0.895 RESID 5 (A): CB 17.615 17.615 18.205 -0.590 RESID 5 (A): H 8.659 8.659 7.683 0.976 RESID 6 (A): N 117.768 117.768 121.641 -3.873 RESID 6 (A): HA 3.787 3.787 3.991 -0.204 RESID 6 (A): C 180.494 180.494 179.389 1.105 RESID 6 (A): CA 55.350 55.350 55.052 0.298 RESID 6 (A): CB 17.902 17.902 18.024 -0.122 RESID 6 (A): H 7.864 7.864 8.212 -0.348 RESID 7 (R): N 121.173 121.173 119.454 1.719 RESID 7 (R): HA 3.903 3.903 4.100 -0.197 RESID 7 (R): C 179.189 179.189 178.683 0.506 RESID 7 (R): CA 59.312 59.312 58.908 0.404 RESID 7 (R): CB 29.222 29.222 29.985 -0.763 RESID 7 (R): H 7.514 7.514 8.311 -0.797 RESID 8 (V): N 122.979 122.979 119.569 3.410 RESID 8 (V): HA 3.253 3.253 3.728 -0.475 RESID 8 (V): C 177.821 177.821 178.183 -0.362 RESID 8 (V): CA 67.772 67.772 66.575 1.197 RESID 8 (V): CB 31.441 31.441 31.319 0.122 RESID 8 (V): H 8.101 8.101 7.647 0.454 RESID 9 (V): N 119.801 119.801 120.532 -0.731 RESID 9 (V): HA 3.266 3.266 3.522 -0.256 RESID 9 (V): C 177.373 177.373 177.552 -0.179 RESID 9 (V): CA 67.484 67.484 67.358 0.126 RESID 9 (V): CB 31.625 31.625 31.243 0.382 RESID 9 (V): H 8.362 8.362 8.042 0.320 RESID 10 (A): N 122.360 122.360 121.283 1.077 RESID 10 (A): HA 3.936 3.936 4.046 -0.110 RESID 10 (A): C 180.762 180.762 179.674 1.088 RESID 10 (A): CA 55.444 55.444 55.512 -0.068 RESID 10 (A): CB 17.737 17.737 18.117 -0.380 RESID 10 (A): H 7.776 7.776 8.035 -0.259 RESID 11 (T): N 117.376 117.376 114.515 2.861 RESID 11 (T): HA 3.816 3.816 4.160 -0.344 RESID 11 (T): C 175.775 175.775 176.277 -0.502 RESID 11 (T): CA 66.509 66.509 65.683 0.826 RESID 11 (T): CB 68.588 68.588 68.710 -0.122 RESID 11 (T): H 8.180 8.180 7.746 0.434 RESID 12 (A): N 125.308 125.308 124.669 0.639 RESID 12 (A): HA 3.997 3.997 3.633 0.364 RESID 12 (A): C 179.399 179.399 179.291 0.108 RESID 12 (A): CA 56.076 56.076 55.563 0.513 RESID 12 (A): CB 19.244 19.244 18.170 1.074 RESID 12 (A): H 8.671 8.671 8.534 0.137 RESID 13 (K): N 116.977 116.977 117.520 -0.543 RESID 13 (K): C 179.646 179.646 178.780 0.866 RESID 13 (K): CA 58.921 58.921 60.033 -1.112 RESID 13 (K): CB 31.443 31.443 32.158 -0.715 RESID 13 (K): H 8.061 8.061 7.742 0.319 RESID 14 (D): N 121.988 121.988 120.113 1.875 RESID 14 (D): HA 4.353 4.353 4.497 -0.144 RESID 14 (D): C 179.446 179.446 178.749 0.697 RESID 14 (D): CA 57.509 57.509 57.031 0.478 RESID 14 (D): CB 40.001 40.001 40.649 -0.648 RESID 14 (D): H 7.669 7.669 7.726 -0.057 RESID 15 (F): N 119.588 119.588 118.376 1.212 RESID 15 (F): HA 4.344 4.344 4.170 0.174 RESID 15 (F): C 178.373 178.373 177.854 0.519 RESID 15 (F): CA 62.237 62.237 60.824 1.413 RESID 15 (F): CB 37.496 37.496 38.484 -0.988 RESID 15 (F): H 7.913 7.913 8.583 -0.670 RESID 16 (D): N 121.705 121.705 119.649 2.056 RESID 16 (D): HA 3.995 3.995 4.470 -0.475 RESID 16 (D): C 180.071 180.071 179.480 0.591 RESID 16 (D): CA 58.149 58.149 57.212 0.937 RESID 16 (D): CB 41.487 41.487 40.701 0.786 RESID 16 (D): H 8.324 8.324 8.037 0.287 RESID 17 (K): N 118.825 118.825 119.633 -0.808 RESID 17 (K): HA 4.037 4.037 4.097 -0.060 RESID 17 (K): C 178.407 178.407 177.966 0.441 RESID 17 (K): CA 59.061 59.061 58.945 0.116 RESID 17 (K): CB 32.584 32.584 32.561 0.023 RESID 17 (K): H 7.834 7.834 7.762 0.072 RESID 18 (V): N 110.562 110.562 117.435 -6.873 RESID 18 (V): HA 4.516 4.516 4.044 0.472 RESID 18 (V): C 176.144 176.144 176.517 -0.373 RESID 18 (V): CA 60.874 60.874 62.886 -2.012 RESID 18 (V): CB 31.160 31.160 31.870 -0.710 RESID 18 (V): H 7.185 7.185 7.556 -0.371 RESID 19 (G): N 109.272 109.272 107.134 2.138 RESID 19 (G): C 175.043 175.043 174.946 0.097 RESID 19 (G): CA 45.831 45.831 45.425 0.406 RESID 19 (G): H 7.723 7.723 7.852 -0.129 RESID 20 (L): N 125.428 125.428 121.740 3.688 RESID 20 (L): HA 4.320 4.320 4.601 -0.281 RESID 20 (L): C 177.949 177.949 177.377 0.572 RESID 20 (L): CA 52.804 52.804 53.249 -0.445 RESID 20 (L): CB 39.917 39.917 39.363 0.554 RESID 20 (L): H 8.083 8.083 7.964 0.119 RESID 21 (G): N 107.804 107.804 110.506 -2.702 RESID 21 (G): C 176.278 176.278 176.328 -0.050 RESID 21 (G): CA 47.294 47.294 47.782 -0.488 RESID 21 (G): H 7.982 7.982 8.010 -0.028 RESID 22 (I): N 121.319 121.319 122.297 -0.978 RESID 22 (I): HA 3.910 3.910 3.895 0.015 RESID 22 (I): C 176.604 176.604 178.082 -1.478 RESID 22 (I): CA 61.446 61.446 63.517 -2.071 RESID 22 (I): CB 35.566 35.566 36.839 -1.273 RESID 22 (I): H 8.478 8.478 8.162 0.316 RESID 23 (I): N 120.377 120.377 120.501 -0.124 RESID 23 (I): HA 3.713 3.713 3.934 -0.221 RESID 23 (I): C 178.581 178.581 178.603 -0.022 RESID 23 (I): CA 64.246 64.246 63.688 0.558 RESID 23 (I): CB 36.199 36.199 36.275 -0.076 RESID 23 (I): H 6.869 6.869 8.082 -1.213 RESID 24 (G): N 103.449 103.449 108.520 -5.071 RESID 24 (G): C 175.308 175.308 175.914 -0.606 RESID 24 (G): CA 47.943 47.943 47.398 0.545 RESID 24 (G): H 7.488 7.488 8.885 -1.397 RESID 25 (Y): N 124.685 124.685 123.701 0.984 RESID 25 (Y): HA 3.666 3.666 3.704 -0.038 RESID 25 (Y): C 176.208 176.208 176.757 -0.549 RESID 25 (Y): CA 61.371 61.371 61.578 -0.207 RESID 25 (Y): CB 38.267 38.267 38.168 0.099 RESID 25 (Y): H 7.931 7.931 8.108 -0.177 RESID 26 (Y): N 117.001 117.001 120.050 -3.049 RESID 26 (Y): HA 3.941 3.941 4.029 -0.088 RESID 26 (Y): C 178.753 178.753 177.556 1.197 RESID 26 (Y): CA 64.260 64.260 62.031 2.229 RESID 26 (Y): CB 37.521 37.521 38.886 -1.365 RESID 26 (Y): H 7.693 7.693 7.978 -0.285 RESID 27 (L): N 118.657 118.657 117.685 0.972 RESID 27 (L): HA 4.311 4.311 4.042 0.269 RESID 27 (L): CA 58.297 58.297 57.873 0.423 RESID 27 (L): CB 42.723 42.723 41.017 1.706 RESID 27 (L): H 8.339 8.339 8.314 0.025 RESID 28 (Q): N 118.593 118.593 119.560 -0.967 RESID 28 (Q): HA 3.651 3.651 3.915 -0.264 RESID 28 (Q): C 177.282 177.282 178.203 -0.921 RESID 28 (Q): CA 58.829 58.829 58.544 0.285 RESID 28 (Q): CB 29.648 29.648 28.068 1.580 RESID 28 (Q): H 7.970 7.970 7.859 0.111 RESID 29 (L): N 122.111 122.111 119.396 2.715 RESID 29 (L): HA 3.944 3.944 3.712 0.232 RESID 29 (L): CA 58.666 58.666 57.541 1.125 RESID 29 (L): CB 42.008 42.008 41.237 0.771 RESID 29 (L): H 7.979 7.979 7.294 0.685 RESID 30 (Y): N 119.283 119.283 120.138 -0.855 RESID 30 (Y): C 175.775 175.775 177.240 -1.465 RESID 30 (Y): CA 59.094 59.094 60.880 -1.786 RESID 30 (Y): CB 39.073 39.073 38.283 0.790 RESID 30 (Y): H 8.093 8.093 7.463 0.630 RESID 31 (A): N 121.327 121.327 121.653 -0.326 RESID 31 (A): HA 3.368 3.368 3.894 -0.526 RESID 31 (A): C 178.955 178.955 179.182 -0.227 RESID 31 (A): CA 55.547 55.547 55.078 0.470 RESID 31 (A): CB 17.963 17.963 17.929 0.034 RESID 31 (A): H 8.394 8.394 8.166 0.228 RESID 32 (V): N 116.757 116.757 118.482 -1.725 RESID 32 (V): HA 3.260 3.260 3.503 -0.243 RESID 32 (V): CA 67.662 67.662 65.517 2.145 RESID 32 (V): CB 30.971 30.971 31.114 -0.143 RESID 32 (V): H 8.020 8.020 7.604 0.416 RESID 33 (E): N 118.775 118.775 119.885 -1.110 RESID 33 (E): HA 3.989 3.989 3.851 0.138 RESID 33 (E): C 179.746 179.746 179.124 0.622 RESID 33 (E): CA 60.003 60.003 59.419 0.584 RESID 33 (E): H 7.358 7.358 7.499 -0.141 RESID 34 (L): N 120.632 120.632 119.562 1.070 RESID 34 (L): HA 3.649 3.649 3.890 -0.241 RESID 34 (L): C 180.336 180.336 178.796 1.540 RESID 34 (L): CA 57.675 57.675 57.188 0.487 RESID 34 (L): CB 41.588 41.588 41.029 0.559 RESID 34 (L): H 8.390 8.390 7.291 1.099 RESID 35 (I): N 121.240 121.240 119.132 2.108 RESID 35 (I): HA 3.542 3.542 3.643 -0.101 RESID 35 (I): C 178.604 178.604 179.360 -0.756 RESID 35 (I): CA 65.547 65.547 65.057 0.490 RESID 35 (I): CB 38.731 38.731 37.972 0.759 RESID 35 (I): H 8.129 8.129 7.495 0.634 RESID 36 (L): N 115.637 115.637 118.975 -3.338 RESID 36 (L): HA 4.008 4.008 4.036 -0.028 RESID 36 (L): C 178.001 178.001 178.146 -0.145 RESID 36 (L): CA 56.076 56.076 57.055 -0.979 RESID 36 (L): CB 39.934 39.934 41.499 -1.565 RESID 36 (L): H 8.416 8.416 8.007 0.409 RESID 37 (S): N 114.106 114.106 110.241 3.865 RESID 37 (S): HA 3.991 3.991 4.324 -0.333 RESID 37 (S): C 173.997 173.997 174.299 -0.302 RESID 37 (S): CA 60.311 60.311 58.802 1.509 RESID 37 (S): CB 63.746 63.746 63.417 0.329 RESID 37 (S): H 7.517 7.517 7.720 -0.203 RESID 38 (E): N 123.003 123.003 121.311 1.692 RESID 38 (E): HA 4.369 4.369 4.340 0.029 RESID 38 (E): C 175.780 175.780 176.298 -0.518 RESID 38 (E): CA 55.365 55.365 55.835 -0.470 RESID 38 (E): CB 30.293 30.293 31.016 -0.723 RESID 38 (E): H 7.151 7.151 7.407 -0.256 RESID 39 (E): N 126.166 126.166 122.672 3.494 RESID 39 (E): HA 4.009 4.009 4.132 -0.123 RESID 39 (E): C 176.652 176.652 175.980 0.672 RESID 39 (E): CA 58.198 58.198 56.485 1.713 RESID 39 (E): CB 30.035 30.035 30.361 -0.326 RESID 39 (E): H 8.587 8.587 8.416 0.171 RESID 40 (D): N 120.047 120.047 121.170 -1.123 RESID 40 (D): HA 4.550 4.550 4.443 0.107 RESID 40 (D): C 175.035 175.035 175.927 -0.892 RESID 40 (D): CA 53.368 53.368 55.130 -1.762 RESID 40 (D): CB 40.023 40.023 40.880 -0.857 RESID 40 (D): H 8.504 8.504 8.467 0.037 RESID 41 (R): N 120.671 120.671 123.830 -3.159 RESID 41 (R): HA 4.389 4.389 4.599 -0.210 RESID 41 (R): C 175.755 175.755 175.327 0.428 RESID 41 (R): CA 55.008 55.008 54.497 0.511 RESID 41 (R): CB 31.549 31.549 32.251 -0.702 RESID 41 (R): H 7.672 7.672 8.142 -0.470 RESID 42 (S): N 120.330 120.330 115.540 4.790 RESID 42 (S): HA 3.837 3.837 4.368 -0.531 RESID 42 (S): CA 57.326 57.326 58.081 -0.755 RESID 42 (S): CB 65.762 65.762 64.164 1.598 RESID 42 (S): H 8.544 8.544 8.236 0.308 RESID 43 (Q): HA 3.989 3.989 3.956 0.033 RESID 43 (Q): C 178.907 178.907 177.860 1.047 RESID 43 (Q): CA 59.370 59.370 58.743 0.627 RESID 43 (Q): CB 27.963 27.963 28.479 -0.516 RESID 44 (E): N 120.328 120.328 119.084 1.244 RESID 44 (E): HA 4.013 4.013 3.972 0.041 RESID 44 (E): C 179.824 179.824 178.466 1.358 RESID 44 (E): CA 60.045 60.045 59.036 1.009 RESID 44 (E): CB 28.648 28.648 29.009 -0.361 RESID 44 (E): H 8.938 8.938 7.676 1.262 RESID 45 (M): N 121.030 121.030 118.334 2.696 RESID 45 (M): HA 4.412 4.412 4.323 0.089 RESID 45 (M): C 180.357 180.357 178.154 2.203 RESID 45 (M): CA 57.209 57.209 57.474 -0.265 RESID 45 (M): CB 32.436 32.436 32.017 0.419 RESID 45 (M): H 7.756 7.756 7.901 -0.145 RESID 46 (T): N 120.008 120.008 113.961 6.047 RESID 46 (T): HA 4.071 4.071 3.952 0.119 RESID 46 (T): CA 67.096 67.096 66.462 0.634 RESID 46 (T): CB 68.954 68.954 68.484 0.470 RESID 46 (T): H 8.187 8.187 7.517 0.670 RESID 47 (A): HA 4.109 4.109 4.101 0.008 RESID 47 (A): C 180.118 180.118 179.550 0.568 RESID 47 (A): CA 55.339 55.339 54.960 0.379 RESID 47 (A): CB 17.832 17.832 18.273 -0.441 RESID 47 (A): H 8.238 8.238 7.925 0.313 RESID 48 (L): N 122.093 122.093 119.317 2.776 RESID 48 (L): HA 4.263 4.263 4.016 0.247 RESID 48 (L): C 179.103 179.103 179.310 -0.207 RESID 48 (L): CA 57.740 57.740 57.442 0.298 RESID 48 (L): CB 40.796 40.796 41.560 -0.764 RESID 48 (L): H 7.778 7.778 7.653 0.125 RESID 49 (A): N 120.130 120.130 121.666 -1.536 RESID 49 (A): HA 3.721 3.721 3.923 -0.202 RESID 49 (A): C 178.676 178.676 179.369 -0.693 RESID 49 (A): CA 55.721 55.721 55.403 0.318 RESID 49 (A): CB 17.827 17.827 18.036 -0.209 RESID 49 (A): H 8.432 8.432 8.433 -0.001 RESID 50 (T): N 113.333 113.333 115.318 -1.985 RESID 50 (T): HA 3.895 3.895 3.819 0.076 RESID 50 (T): C 174.948 174.948 176.458 -1.510 RESID 50 (T): CA 67.334 67.334 67.878 -0.544 RESID 50 (T): CB 68.864 68.864 68.631 0.233 RESID 50 (T): H 7.857 7.857 7.799 0.058 RESID 51 (E): N 122.698 122.698 122.278 0.420 RESID 51 (E): HA 4.068 4.068 3.999 0.069 RESID 51 (E): C 179.997 179.997 178.661 1.336 RESID 51 (E): CA 59.433 59.433 59.468 -0.035 RESID 51 (E): CB 29.517 29.517 29.617 -0.100 RESID 51 (E): H 7.817 7.817 7.566 0.251 RESID 52 (L): N 121.100 121.100 120.333 0.767 RESID 52 (L): HA 4.129 4.129 4.075 0.054 RESID 52 (L): CA 57.889 57.889 58.003 -0.114 RESID 52 (L): CB 41.947 41.947 41.149 0.798 RESID 52 (L): H 8.628 8.628 7.900 0.728 RESID 53 (L): N 119.935 119.935 119.923 0.012 RESID 53 (L): C 179.671 179.671 179.246 0.425 RESID 53 (L): H 8.303 8.303 7.831 0.472 RESID 54 (D): N 120.339 120.339 119.781 0.558 RESID 54 (D): C 179.106 179.106 178.539 0.567 RESID 54 (D): H 7.901 7.901 8.061 -0.160 RESID 55 (T): N 120.237 120.237 117.274 2.963 RESID 55 (T): HA 3.696 3.696 3.997 -0.301 RESID 55 (T): CA 67.340 67.340 67.256 0.084 RESID 55 (T): CB 68.151 68.151 68.809 -0.658 RESID 55 (T): H 8.262 8.262 7.770 0.492 RESID 56 (I): N 123.953 123.953 121.936 2.017 RESID 56 (I): HA 3.843 3.843 3.604 0.239 RESID 56 (I): CA 65.894 65.894 65.733 0.161 RESID 56 (I): CB 38.133 38.133 37.549 0.584 RESID 56 (I): H 8.930 8.930 7.613 1.317 RESID 57 (E): CB 29.581 29.581 29.393 0.188 RESID 58 (A): HA 4.031 4.031 4.147 -0.116 RESID 58 (A): C 179.875 179.875 179.409 0.466 RESID 58 (A): CA 55.266 55.266 54.811 0.455 RESID 58 (A): CB 17.985 17.985 18.344 -0.359 RESID 58 (A): H 7.764 7.764 8.414 -0.650 RESID 59 (F): N 121.988 121.988 119.790 2.198 RESID 59 (F): HA 4.226 4.226 4.132 0.094 RESID 59 (F): CA 61.439 61.439 61.681 -0.242 RESID 59 (F): CB 39.363 39.363 39.273 0.090 RESID 59 (F): H 8.159 8.159 8.493 -0.334 RESID 60 (K): HA 3.541 3.541 3.931 -0.390 RESID 60 (K): C 179.438 179.438 178.785 0.653 RESID 60 (K): CA 60.136 60.136 59.651 0.485 RESID 60 (K): CB 32.058 32.058 32.322 -0.265 RESID 61 (K): N 119.262 119.262 117.588 1.674 RESID 61 (K): HA 3.945 3.945 4.225 -0.280 RESID 61 (K): C 178.730 178.730 177.697 1.033 RESID 61 (K): CA 59.042 59.042 57.135 1.907 RESID 61 (K): CB 32.642 32.642 32.082 0.560 RESID 61 (K): H 7.832 7.832 7.925 -0.093 RESID 62 (E): N 120.790 120.790 120.738 0.052 RESID 62 (E): HA 3.935 3.935 3.967 -0.032 RESID 62 (E): C 178.424 178.424 177.906 0.518 RESID 62 (E): CA 58.714 58.714 58.817 -0.103 RESID 62 (E): CB 29.230 29.230 29.241 -0.011 RESID 62 (E): H 7.982 7.982 7.674 0.308 RESID 63 (I): N 118.463 118.463 116.737 1.726 RESID 63 (I): HA 3.689 3.689 3.755 -0.066 RESID 63 (I): C 177.555 177.555 177.388 0.167 RESID 63 (I): CA 61.499 61.499 63.285 -1.786 RESID 63 (I): CB 36.524 36.524 38.597 -2.073 RESID 63 (I): H 7.732 7.732 7.324 0.408 RESID 64 (G): N 107.973 107.973 107.266 0.707 RESID 64 (G): C 175.271 175.271 174.901 0.370 RESID 64 (G): CA 45.902 45.902 46.280 -0.378 RESID 64 (G): H 7.661 7.661 7.924 -0.263 RESID 65 (G): N 108.464 108.464 107.126 1.338 RESID 65 (G): C 174.800 174.800 175.401 -0.601 RESID 65 (G): CA 45.646 45.646 45.532 0.114 RESID 65 (G): H 7.808 7.808 7.846 -0.038 RESID 66 (E): N 121.162 121.162 121.422 -0.260 RESID 66 (E): HA 4.105 4.105 4.038 0.067 RESID 66 (E): C 177.230 177.230 178.713 -1.483 RESID 66 (E): CA 57.224 57.224 59.283 -2.059 RESID 66 (E): CB 29.992 29.992 29.671 0.321 RESID 66 (E): H 8.203 8.203 7.884 0.319 RESID 67 (S): N 116.468 116.468 115.587 0.881 RESID 67 (S): HA 4.249 4.249 4.199 0.050 RESID 67 (S): C 174.640 174.640 176.590 -1.950 RESID 67 (S): CA 58.930 58.930 61.784 -2.854 RESID 67 (S): CB 63.912 63.912 63.122 0.790 RESID 67 (S): H 8.206 8.206 8.208 -0.002 RESID 68 (E): N 122.400 122.400 120.342 2.058 RESID 68 (E): HA 4.153 4.153 4.016 0.137 RESID 68 (E): C 176.349 176.349 177.499 -1.150 RESID 68 (E): CA 56.823 56.823 58.719 -1.896 RESID 68 (E): CB 29.981 29.981 29.340 0.641 RESID 68 (E): H 8.168 8.168 8.483 -0.315 RESID 69 (A): N 124.342 124.342 120.351 3.991 RESID 69 (A): HA 4.188 4.188 4.152 0.036 RESID 69 (A): C 178.027 178.027 178.038 -0.011 RESID 69 (A): CA 52.558 52.558 53.687 -1.129 RESID 69 (A): CB 19.492 19.492 19.266 0.226 RESID 69 (A): H 7.939 7.939 7.444 0.495 RESID 70 (E): N 121.059 121.059 117.479 3.580 RESID 70 (E): HA 4.114 4.114 4.421 -0.307 RESID 70 (E): C 176.519 176.519 174.836 1.683 RESID 70 (E): CA 57.304 57.304 55.552 1.752 RESID 70 (E): CB 29.827 29.827 31.971 -2.144 RESID 70 (E): H 8.430 8.430 7.746 0.684 RESID 71 (D): N 120.274 120.274 121.117 -0.843 RESID 71 (D): HA 4.532 4.532 4.348 0.184 RESID 71 (D): C 176.369 176.369 177.044 -0.675 RESID 71 (D): CA 54.251 54.251 55.332 -1.081 RESID 71 (D): CB 40.840 40.840 39.555 1.285 RESID 71 (D): H 8.305 8.305 8.876 -0.571 RESID 72 (S): N 116.165 116.165 112.348 3.817 RESID 72 (S): HA 4.241 4.241 4.190 0.051 RESID 72 (S): C 174.567 174.567 175.766 -1.199 RESID 72 (S): CA 59.031 59.031 60.881 -1.850 RESID 72 (S): CB 64.040 64.040 63.563 0.477 RESID 72 (S): H 7.964 7.964 8.554 -0.590 RESID 73 (D): N 122.440 122.440 122.560 -0.120 RESID 73 (D): HA 4.534 4.534 4.422 0.112 RESID 73 (D): C 176.882 176.882 178.380 -1.498 RESID 73 (D): CA 54.443 54.443 57.372 -2.929 RESID 73 (D): CB 41.336 41.336 39.874 1.462 RESID 73 (D): H 8.392 8.392 8.734 -0.342 RESID 74 (K): N 123.270 123.270 119.648 3.622 RESID 74 (K): HA 4.093 4.093 4.031 0.062 RESID 74 (K): C 177.608 177.608 178.618 -1.010 RESID 74 (K): CA 57.465 57.465 60.206 -2.741 RESID 74 (K): CB 32.146 32.146 32.285 -0.139 RESID 74 (K): H 8.317 8.317 8.207 0.110 RESID 75 (S): N 116.557 116.557 116.056 0.501 RESID 75 (S): HA 4.197 4.197 4.226 -0.029 RESID 75 (S): C 175.988 175.988 176.590 -0.602 RESID 75 (S): CA 60.434 60.434 61.439 -1.005 RESID 75 (S): CB 63.172 63.172 62.537 0.635 RESID 75 (S): H 8.387 8.387 7.983 0.404 RESID 76 (L): N 123.910 123.910 122.964 0.946 RESID 76 (L): HA 4.170 4.170 4.016 0.154 RESID 76 (L): C 178.083 178.083 178.953 -0.870 RESID 76 (L): CA 56.492 56.492 57.858 -1.366 RESID 76 (L): CB 41.697 41.697 41.533 0.163 RESID 76 (L): H 8.059 8.059 8.415 -0.356 RESID 77 (H): N 120.620 120.620 119.637 0.983 RESID 77 (H): HA 4.288 4.288 4.252 0.036 RESID 77 (H): C 177.667 177.667 177.739 -0.072 RESID 77 (H): CA 58.422 58.422 59.893 -1.471 RESID 77 (H): CB 30.264 30.264 29.749 0.515 RESID 77 (H): H 7.936 7.936 8.430 -0.493 RESID 78 (V): N 121.774 121.774 119.643 2.131 RESID 78 (V): HA 3.677 3.677 3.587 0.090 RESID 78 (V): CA 65.606 65.606 66.167 -0.561 RESID 78 (V): CB 31.864 31.864 31.275 0.589 RESID 78 (V): H 7.916 7.916 7.881 0.035 RESID 79 (M): N 119.660 119.660 118.019 1.641 RESID 79 (M): HA 3.925 3.925 4.006 -0.081 RESID 79 (M): C 177.077 177.077 178.548 -1.471 RESID 79 (M): CA 58.862 58.862 59.772 -0.910 RESID 79 (M): CB 32.852 32.852 32.208 0.644 RESID 79 (M): H 8.149 8.149 7.990 0.159 RESID 80 (N): N 117.337 117.337 118.160 -0.823 RESID 80 (N): HA 4.138 4.138 4.826 -0.688 RESID 80 (N): C 178.133 178.133 178.290 -0.157 RESID 80 (N): CA 57.039 57.039 56.753 0.286 RESID 80 (N): CB 38.996 38.996 38.939 0.057 RESID 80 (N): H 8.202 8.202 8.773 -0.571 RESID 81 (T): N 115.517 115.517 118.051 -2.534 RESID 81 (T): HA 3.896 3.896 4.012 -0.116 RESID 81 (T): C 175.186 175.186 176.349 -1.163 RESID 81 (T): CA 66.221 66.221 66.782 -0.561 RESID 81 (T): CB 69.087 69.087 68.751 0.336 RESID 81 (T): H 7.944 7.944 7.956 -0.012 RESID 82 (L): N 119.074 119.074 120.414 -1.340 RESID 82 (L): HA 3.981 3.981 4.062 -0.081 RESID 82 (L): C 177.583 177.583 178.120 -0.537 RESID 82 (L): CA 56.540 56.540 57.285 -0.745 RESID 82 (L): CB 41.793 41.793 41.882 -0.089 RESID 82 (L): H 7.547 7.547 7.633 -0.086 RESID 83 (I): N 118.085 118.085 116.193 1.892 RESID 83 (I): HA 3.843 3.843 3.572 0.271 RESID 83 (I): C 176.413 176.413 177.399 -0.986 RESID 83 (I): CA 62.727 62.727 63.993 -1.266 RESID 83 (I): CB 37.698 37.698 38.132 -0.434 RESID 83 (I): H 7.409 7.409 7.793 -0.384 RESID 84 (H): N 116.152 116.152 116.563 -0.411 RESID 84 (H): HA 4.595 4.595 4.443 0.152 RESID 84 (H): C 175.707 175.707 175.623 0.084 RESID 84 (H): CA 58.628 58.628 58.584 0.044 RESID 84 (H): CB 31.403 31.403 30.310 1.093 RESID 84 (H): H 7.194 7.194 7.809 -0.615 RESID 85 (D): N 122.322 122.322 120.607 1.715 RESID 85 (D): HA 4.534 4.534 4.784 -0.250 RESID 85 (D): C 175.580 175.580 176.350 -0.770 RESID 85 (D): CA 53.345 53.345 53.921 -0.576 RESID 85 (D): CB 41.118 41.118 40.413 0.705 RESID 85 (D): H 8.505 8.505 7.927 0.578 RESID 86 (Q): N 122.783 122.783 124.951 -2.168 RESID 86 (Q): HA 3.963 3.963 3.991 -0.028 RESID 86 (Q): C 178.581 178.581 177.532 1.049 RESID 86 (Q): CA 57.954 57.954 60.121 -2.167 RESID 86 (Q): CB 28.894 28.894 29.287 -0.393 RESID 86 (Q): H 8.803 8.803 8.433 0.370 RESID 87 (E): N 121.794 121.794 119.560 2.234 RESID 87 (E): HA 4.013 4.013 3.940 0.073 RESID 87 (E): C 178.290 178.290 178.789 -0.499 RESID 87 (E): CA 59.038 59.038 59.742 -0.704 RESID 87 (E): CB 28.980 28.980 28.720 0.260 RESID 87 (E): H 8.072 8.072 8.876 -0.804 RESID 88 (K): N 119.345 119.345 118.280 1.065 RESID 88 (K): HA 3.755 3.755 4.093 -0.338 RESID 88 (K): C 180.040 180.040 178.807 1.233 RESID 88 (K): CA 59.411 59.411 58.735 0.676 RESID 88 (K): CB 32.007 32.007 31.709 0.298 RESID 88 (K): H 7.588 7.588 7.628 -0.041 RESID 89 (A): N 123.933 123.933 122.383 1.550 RESID 89 (A): HA 3.739 3.739 4.178 -0.439 RESID 89 (A): C 177.457 177.457 179.519 -2.062 RESID 89 (A): CA 55.970 55.970 55.183 0.787 RESID 89 (A): CB 18.656 18.656 18.218 0.438 RESID 89 (A): H 8.500 8.500 7.710 0.790 RESID 90 (K): N 119.244 119.244 120.201 -0.957 RESID 90 (K): HA 4.044 4.044 3.972 0.072 RESID 90 (K): C 177.774 177.774 178.411 -0.637 RESID 90 (K): CA 59.078 59.078 59.605 -0.527 RESID 90 (K): CB 30.241 30.241 32.407 -2.166 RESID 90 (K): H 6.845 6.845 8.102 -1.257 RESID 91 (I): N 117.718 117.718 119.409 -1.691 RESID 91 (I): HA 3.398 3.398 3.731 -0.333 RESID 91 (I): C 177.670 177.670 176.884 0.786 RESID 91 (I): CA 63.998 63.998 63.469 0.528 RESID 91 (I): CB 37.801 37.801 36.980 0.821 RESID 91 (I): H 7.293 7.293 7.710 -0.417 RESID 92 (Y): N 121.868 121.868 122.471 -0.603 RESID 92 (Y): HA 4.123 4.123 4.067 0.056 RESID 92 (Y): C 178.781 178.781 177.821 0.960 RESID 92 (Y): CA 61.642 61.642 62.618 -0.976 RESID 92 (Y): CB 39.221 39.221 38.636 0.585 RESID 92 (Y): H 8.016 8.016 7.872 0.144 RESID 93 (M): N 118.984 118.984 117.936 1.048 RESID 93 (M): HA 3.952 3.952 4.126 -0.174 RESID 93 (M): C 179.925 179.925 178.283 1.642 RESID 93 (M): CA 57.589 57.589 59.265 -1.676 RESID 93 (M): CB 30.752 30.752 32.705 -1.953 RESID 93 (M): H 8.464 8.464 8.726 -0.262 RESID 94 (L): N 125.441 125.441 121.919 3.522 RESID 94 (L): HA 3.870 3.870 4.025 -0.155 RESID 94 (L): C 177.937 177.937 178.527 -0.590 RESID 94 (L): CA 58.761 58.761 58.153 0.608 RESID 94 (L): CB 41.762 41.762 41.605 0.158 RESID 94 (L): H 8.927 8.927 8.387 0.540 RESID 95 (N): N 119.066 119.066 117.503 1.563 RESID 95 (N): HA 4.262 4.262 4.378 -0.116 RESID 95 (N): CA 56.273 56.273 55.920 0.353 RESID 95 (N): CB 37.605 37.605 38.095 -0.490 RESID 95 (N): H 8.691 8.691 8.329 0.362 RESID 96 (F): HA 4.665 4.665 4.353 0.312 RESID 96 (F): CA 62.071 62.071 61.283 0.787 RESID 96 (F): H 8.317 8.317 8.013 0.304 RESID 97 (T): N 118.178 118.178 115.122 3.056 RESID 97 (T): HA 3.338 3.338 3.942 -0.604 RESID 97 (T): C 176.074 176.074 176.916 -0.842 RESID 97 (T): CA 67.986 67.986 66.254 1.732 RESID 97 (T): H 8.214 8.214 8.614 -0.400 RESID 98 (M): N 120.097 120.097 121.284 -1.187 RESID 98 (M): HA 4.403 4.403 4.071 0.332 RESID 98 (M): C 178.696 178.696 178.426 0.270 RESID 98 (M): CA 57.029 57.029 59.843 -2.814 RESID 98 (M): CB 29.898 29.898 32.180 -2.282 RESID 98 (M): H 8.885 8.885 7.991 0.894 RESID 99 (S): N 114.959 114.959 115.796 -0.837 RESID 99 (S): HA 4.199 4.199 4.125 0.074 RESID 99 (S): C 176.565 176.565 176.572 -0.007 RESID 99 (S): CA 61.965 61.965 61.099 0.866 RESID 99 (S): CB 62.565 62.565 63.258 -0.693 RESID 99 (S): H 7.515 7.515 7.822 -0.307 RESID 100 (L): N 125.380 125.380 124.582 0.798 RESID 100 (L): HA 3.776 3.776 3.834 -0.058 RESID 100 (L): C 177.689 177.689 178.057 -0.368 RESID 100 (L): CA 58.057 58.057 57.478 0.579 RESID 100 (L): CB 41.550 41.550 41.356 0.194 RESID 100 (L): H 7.400 7.400 8.276 -0.876 RESID 101 (Y): N 120.597 120.597 119.651 0.946 RESID 101 (Y): HA 4.116 4.116 3.996 0.120 RESID 101 (Y): C 176.825 176.825 177.013 -0.188 RESID 101 (Y): CA 61.888 61.888 61.996 -0.108 RESID 101 (Y): CB 38.993 38.993 38.230 0.763 RESID 101 (Y): H 8.880 8.880 8.702 0.178 RESID 102 (N): N 116.869 116.869 116.573 0.296 RESID 102 (N): HA 4.166 4.166 4.183 -0.017 RESID 102 (N): C 179.089 179.089 177.532 1.557 RESID 102 (N): CA 56.212 56.212 56.050 0.162 RESID 102 (N): CB 37.734 37.734 37.639 0.095 RESID 102 (N): H 8.543 8.543 7.910 0.633 RESID 103 (E): N 121.259 121.259 120.739 0.520 RESID 103 (E): HA 3.986 3.986 3.900 0.086 RESID 103 (E): C 179.968 179.968 178.679 1.289 RESID 103 (E): CA 59.517 59.517 59.510 0.007 RESID 103 (E): CB 29.550 29.550 29.519 0.031 RESID 103 (E): H 7.872 7.872 7.709 0.163 RESID 104 (K): N 120.268 120.268 118.574 1.694 RESID 104 (K): HA 4.046 4.046 4.203 -0.157 RESID 104 (K): C 178.355 178.355 179.097 -0.742 RESID 104 (K): CA 56.735 56.735 58.353 -1.618 RESID 104 (K): CB 29.113 29.113 31.885 -2.772 RESID 104 (K): H 8.384 8.384 7.493 0.891 RESID 105 (L): N 121.622 121.622 119.306 2.316 RESID 105 (L): HA 3.741 3.741 3.676 0.065 RESID 105 (L): C 180.552 180.552 178.674 1.878 RESID 105 (L): CA 58.172 58.172 58.262 -0.090 RESID 105 (L): CB 41.030 41.030 41.118 -0.088 RESID 105 (L): H 8.400 8.400 7.650 0.750 RESID 106 (K): N 119.498 119.498 118.273 1.225 RESID 106 (K): HA 3.914 3.914 3.835 0.079 RESID 106 (K): C 178.419 178.419 179.010 -0.591 RESID 106 (K): CA 59.383 59.383 59.973 -0.590 RESID 106 (K): CB 31.808 31.808 31.967 -0.159 RESID 106 (K): H 7.067 7.067 7.598 -0.531 RESID 107 (Q): N 121.405 121.405 119.072 2.333 RESID 107 (Q): HA 3.851 3.851 3.968 -0.117 RESID 107 (Q): C 177.935 177.935 178.915 -0.980 RESID 107 (Q): CA 58.481 58.481 58.792 -0.311 RESID 107 (Q): CB 26.798 26.798 28.549 -1.751 RESID 107 (Q): H 7.460 7.460 7.756 -0.296 RESID 108 (L): N 119.561 119.561 118.872 0.689 RESID 108 (L): HA 3.801 3.801 3.820 -0.019 RESID 108 (L): C 179.195 179.195 178.061 1.134 RESID 108 (L): CA 58.393 58.393 57.443 0.951 RESID 108 (L): CB 41.266 41.266 41.769 -0.503 RESID 108 (L): H 8.208 8.208 7.923 0.285 RESID 109 (K): N 118.535 118.535 117.232 1.303 RESID 109 (K): HA 4.252 4.252 4.127 0.125 RESID 109 (K): C 177.726 177.726 177.906 -0.180 RESID 109 (K): CA 58.730 58.730 58.617 0.112 RESID 109 (K): CB 32.410 32.410 32.982 -0.572 RESID 109 (K): H 7.168 7.168 7.623 -0.455 RESID 110 (D): N 117.463 117.463 117.546 -0.083 RESID 110 (D): HA 4.605 4.605 4.592 0.013 RESID 110 (D): C 177.360 177.360 176.746 0.614 RESID 110 (D): CA 55.896 55.896 55.149 0.747 RESID 110 (D): CB 42.577 42.577 41.730 0.847 RESID 110 (D): H 7.861 7.861 8.479 -0.618 RESID 111 (G): N 113.059 113.059 108.429 4.630 RESID 111 (G): CA 42.052 42.052 42.808 -0.756 RESID 111 (G): H 8.479 8.479 7.803 0.676 RESID 112 (P): HA 4.463 4.463 4.052 0.411 RESID 112 (P): C 175.090 175.090 175.693 -0.603 RESID 112 (P): CA 61.364 61.364 62.146 -0.782 RESID 112 (P): CB 34.850 34.850 32.739 2.111 RESID 113 (W): N 123.164 123.164 122.061 1.103 RESID 113 (W): HA 4.710 4.710 4.725 -0.015 RESID 113 (W): C 174.605 174.605 175.140 -0.535 RESID 113 (W): CA 57.905 57.905 57.109 0.796 RESID 113 (W): CB 27.293 27.293 29.974 -2.681 RESID 113 (W): H 8.687 8.687 8.493 0.194 RESID 114 (D): N 121.356 121.356 122.187 -0.831 RESID 114 (D): HA 4.861 4.861 4.988 -0.127 RESID 114 (D): CA 52.249 52.249 52.781 -0.532 RESID 114 (D): CB 43.141 43.141 44.203 -1.062 RESID 114 (D): H 6.985 6.985 8.273 -1.288 RESID 115 (V): N 118.649 118.649 117.790 0.859 RESID 115 (V): HA 3.842 3.842 3.835 0.007 RESID 115 (V): C 177.739 177.739 177.457 0.282 RESID 115 (V): CA 65.569 65.569 65.927 -0.358 RESID 115 (V): CB 31.677 31.677 32.127 -0.450 RESID 115 (V): H 8.206 8.206 8.388 -0.182 RESID 116 (M): N 120.401 120.401 118.273 2.128 RESID 116 (M): HA 4.303 4.303 4.221 0.082 RESID 116 (M): C 179.269 179.269 178.354 0.915 RESID 116 (M): CA 57.634 57.634 58.795 -1.161 RESID 116 (M): CB 30.414 30.414 32.008 -1.594 RESID 116 (M): H 7.642 7.642 8.189 -0.547 RESID 117 (L): N 125.503 125.503 119.514 5.989 RESID 117 (L): HA 4.245 4.245 4.107 0.138 RESID 117 (L): C 178.445 178.445 179.342 -0.897 RESID 117 (L): CA 58.200 58.200 57.856 0.344 RESID 117 (L): CB 40.089 40.089 40.657 -0.568 RESID 117 (L): H 8.157 8.157 7.635 0.522 RESID 118 (K): N 119.052 119.052 119.463 -0.411 RESID 118 (K): HA 3.805 3.805 3.984 -0.179 RESID 118 (K): C 178.251 178.251 179.312 -1.061 RESID 118 (K): CA 60.526 60.526 60.163 0.363 RESID 118 (K): CB 32.128 32.128 32.166 -0.038 RESID 118 (K): H 7.400 7.400 7.591 -0.191 RESID 119 (R): N 117.999 117.999 119.349 -1.350 RESID 119 (R): HA 4.220 4.220 4.313 -0.093 RESID 119 (R): C 180.441 180.441 179.057 1.384 RESID 119 (R): CA 59.817 59.817 59.529 0.288 RESID 119 (R): CB 30.085 30.085 30.200 -0.115 RESID 119 (R): H 8.265 8.265 7.921 0.344 RESID 120 (S): N 118.073 118.073 116.466 1.607 RESID 120 (S): HA 4.182 4.182 4.269 -0.087 RESID 120 (S): C 176.215 176.215 176.579 -0.364 RESID 120 (S): CA 62.817 62.817 62.486 0.331 RESID 120 (S): CB 63.550 63.550 62.992 0.558 RESID 120 (S): H 8.633 8.633 7.826 0.807 RESID 121 (L): N 125.029 125.029 122.004 3.025 RESID 121 (L): HA 4.219 4.219 3.967 0.252 RESID 121 (L): C 179.679 179.679 178.517 1.162 RESID 121 (L): CA 58.849 58.849 57.870 0.979 RESID 121 (L): CB 40.774 40.774 41.453 -0.679 RESID 121 (L): H 8.313 8.313 7.750 0.563 RESID 122 (W): N 120.217 120.217 119.597 0.620 RESID 122 (W): HA 4.340 4.340 4.420 -0.080 RESID 122 (W): C 177.527 177.527 178.827 -1.300 RESID 122 (W): CA 61.758 61.758 61.056 0.702 RESID 122 (W): CB 29.648 29.648 29.015 0.633 RESID 122 (W): H 7.928 7.928 7.938 -0.010 RESID 123 (C): N 119.669 119.669 119.016 0.653 RESID 123 (C): HA 4.207 4.207 4.215 -0.008 RESID 123 (C): C 177.057 177.057 177.178 -0.121 RESID 123 (C): CA 62.600 62.600 63.051 -0.451 RESID 123 (C): CB 25.899 25.899 26.407 -0.508 RESID 123 (C): H 8.273 8.273 8.253 0.020 RESID 124 (C): N 116.898 116.898 119.510 -2.612 RESID 124 (C): HA 3.848 3.848 4.148 -0.300 RESID 124 (C): C 175.759 175.759 176.782 -1.023 RESID 124 (C): CA 65.653 65.653 65.182 0.471 RESID 124 (C): CB 27.517 27.517 27.614 -0.097 RESID 124 (C): H 8.122 8.122 7.876 0.246 RESID 125 (I): N 120.498 120.498 121.135 -0.637 RESID 125 (I): HA 3.588 3.588 3.667 -0.079 RESID 125 (I): C 179.337 179.337 177.503 1.834 RESID 125 (I): CA 67.594 67.594 65.785 1.808 RESID 125 (I): CB 37.679 37.679 37.408 0.271 RESID 125 (I): H 8.092 8.092 8.308 -0.216 RESID 126 (D): N 125.084 125.084 121.369 3.715 RESID 126 (D): HA 4.617 4.617 4.551 0.066 RESID 126 (D): C 178.299 178.299 179.176 -0.877 RESID 126 (D): CA 59.004 59.004 57.304 1.700 RESID 126 (D): CB 40.296 40.296 40.198 0.098 RESID 126 (D): H 9.049 9.049 8.318 0.731 RESID 127 (L): N 122.591 122.591 120.138 2.453 RESID 127 (L): HA 3.867 3.867 3.940 -0.073 RESID 127 (L): C 179.655 179.655 178.944 0.711 RESID 127 (L): CA 58.661 58.661 58.085 0.576 RESID 127 (L): CB 42.194 42.194 41.826 0.368 RESID 127 (L): H 8.888 8.888 7.682 1.206 RESID 128 (F): N 117.498 117.498 119.862 -2.364 RESID 128 (F): HA 4.322 4.322 4.175 0.147 RESID 128 (F): C 178.533 178.533 176.841 1.692 RESID 128 (F): CA 60.932 60.932 61.815 -0.883 RESID 128 (F): CB 39.053 39.053 39.646 -0.593 RESID 128 (F): H 8.947 8.947 8.112 0.835 RESID 129 (S): N 115.398 115.398 116.219 -0.821 RESID 129 (S): HA 4.046 4.046 4.337 -0.291 RESID 129 (S): C 175.168 175.168 176.842 -1.674 RESID 129 (S): CA 63.015 63.015 61.757 1.258 RESID 129 (S): H 8.578 8.578 9.031 -0.453 RESID 130 (C): N 125.556 125.556 121.862 3.694 RESID 130 (C): HA 4.109 4.109 4.335 -0.226 RESID 130 (C): C 175.294 175.294 176.990 -1.696 RESID 130 (C): CA 61.438 61.438 62.779 -1.341 RESID 130 (C): CB 27.050 27.050 26.671 0.379 RESID 130 (C): H 8.289 8.289 8.297 -0.008 RESID 131 (I): N 120.232 120.232 121.274 -1.042 RESID 131 (I): HA 4.033 4.033 3.947 0.086 RESID 131 (I): C 177.297 177.297 178.614 -1.317 RESID 131 (I): CA 64.652 64.652 65.629 -0.977 RESID 131 (I): CB 39.102 39.102 37.877 1.225 RESID 131 (I): H 7.943 7.943 7.809 0.134 RESID 132 (L): N 116.422 116.422 120.610 -4.188 RESID 132 (L): HA 3.845 3.845 3.884 -0.039 RESID 132 (L): C 177.816 177.816 178.418 -0.602 RESID 132 (L): CA 57.078 57.078 58.041 -0.963 RESID 132 (L): CB 42.213 42.213 41.472 0.741 RESID 132 (L): H 7.846 7.846 8.195 -0.349 RESID 133 (H): N 116.929 116.929 118.973 -2.044 RESID 133 (H): HA 4.139 4.139 4.247 -0.108 RESID 133 (H): C 178.669 178.669 177.487 1.182 RESID 133 (H): CA 59.736 59.736 60.045 -0.309 RESID 133 (H): CB 33.152 33.152 30.469 2.683 RESID 133 (H): H 7.822 7.822 8.201 -0.379 RESID 134 (L): N 116.898 116.898 120.054 -3.156 RESID 134 (L): HA 3.733 3.733 4.131 -0.398 RESID 134 (L): C 179.402 179.402 179.027 0.375 RESID 134 (L): CA 57.227 57.227 57.749 -0.522 RESID 134 (L): CB 39.539 39.539 42.038 -2.499 RESID 134 (L): H 8.688 8.688 7.824 0.864 RESID 135 (W): N 115.602 115.602 118.025 -2.423 RESID 135 (W): HA 5.008 5.008 4.567 0.441 RESID 135 (W): C 175.022 175.022 178.085 -3.063 RESID 135 (W): CA 59.426 59.426 58.326 1.100 RESID 135 (W): CB 27.085 27.085 29.265 -2.180 RESID 135 (W): H 7.638 7.638 8.467 -0.829 RESID 136 (K): N 119.721 119.721 122.930 -3.209 RESID 136 (K): HA 3.816 3.816 3.943 -0.127 RESID 136 (K): C 178.279 178.279 178.395 -0.116 RESID 136 (K): CA 60.193 60.193 59.689 0.504 RESID 136 (K): CB 33.057 33.057 31.830 1.227 RESID 136 (K): H 6.538 6.538 8.439 -1.901 RESID 137 (E): N 115.407 115.407 115.919 -0.512 RESID 137 (E): HA 4.167 4.167 4.151 0.016 RESID 137 (E): C 176.700 176.700 177.383 -0.683 RESID 137 (E): CA 57.850 57.850 58.505 -0.655 RESID 137 (E): CB 29.160 29.160 29.053 0.107 RESID 137 (E): H 8.596 8.596 8.191 0.405 RESID 138 (N): N 116.669 116.669 116.458 0.211 RESID 138 (N): HA 4.906 4.906 4.819 0.087 RESID 138 (N): C 173.481 173.481 174.933 -1.452 RESID 138 (N): CA 52.814 52.814 53.939 -1.125 RESID 138 (N): CB 40.837 40.837 39.663 1.174 RESID 138 (N): H 8.343 8.343 8.251 0.092 RESID 139 (I): N 120.703 120.703 120.195 0.508 RESID 139 (I): HA 4.344 4.344 4.258 0.086 RESID 139 (I): C 175.241 175.241 175.683 -0.442 RESID 139 (I): CA 60.792 60.792 58.592 2.200 RESID 139 (I): CB 40.274 40.274 38.645 1.629 RESID 139 (I): H 7.167 7.167 7.607 -0.440 RESID 140 (S): N 123.284 123.284 120.384 2.900 RESID 140 (S): HA 4.345 4.345 4.480 -0.135 RESID 140 (S): CA 58.095 58.095 57.049 1.046 RESID 140 (S): CB 65.370 65.370 64.578 0.792 RESID 140 (S): H 8.727 8.727 8.257 0.470 RESID 142 (T): N 113.868 113.868 115.859 -1.991 RESID 142 (T): HA 3.976 3.976 4.181 -0.205 RESID 142 (T): C 177.559 177.559 176.846 0.713 RESID 142 (T): CA 66.007 66.007 65.943 0.064 RESID 142 (T): CB 68.530 68.530 68.467 0.063 RESID 142 (T): H 8.243 8.243 8.014 0.229 RESID 143 (S): N 120.786 120.786 117.810 2.976 RESID 143 (S): C 175.844 175.844 176.605 -0.761 RESID 143 (S): CA 62.102 62.102 61.524 0.578 RESID 143 (S): CB 63.086 63.086 63.012 0.074 RESID 143 (S): H 7.915 7.915 8.611 -0.696 RESID 144 (T): N 120.946 120.946 117.693 3.253 RESID 144 (T): HA 4.299 4.299 4.018 0.281 RESID 144 (T): C 175.874 175.874 176.391 -0.517 RESID 144 (T): CA 67.487 67.487 66.567 0.920 RESID 144 (T): CB 68.485 68.485 68.657 -0.172 RESID 144 (T): H 8.746 8.746 8.523 0.223 RESID 145 (N): N 120.069 120.069 119.532 0.537 RESID 145 (N): HA 4.308 4.308 4.410 -0.102 RESID 145 (N): C 177.917 177.917 177.775 0.142 RESID 145 (N): CA 56.337 56.337 56.647 -0.310 RESID 145 (N): CB 38.100 38.100 38.587 -0.487 RESID 145 (N): H 7.940 7.940 7.886 0.054 RESID 146 (S): N 116.905 116.905 116.348 0.557 RESID 146 (S): HA 3.936 3.936 4.134 -0.198 RESID 146 (S): C 176.963 176.963 176.697 0.266 RESID 146 (S): CA 61.997 61.997 62.376 -0.379 RESID 146 (S): CB 62.879 62.879 63.090 -0.210 RESID 146 (S): H 7.951 7.951 7.792 0.159 RESID 147 (L): N 123.253 123.253 121.883 1.370 RESID 147 (L): HA 3.875 3.875 3.912 -0.037 RESID 147 (L): C 178.726 178.726 179.002 -0.276 RESID 147 (L): CA 58.580 58.580 57.885 0.695 RESID 147 (L): CB 40.860 40.860 41.625 -0.765 RESID 147 (L): H 8.168 8.168 7.645 0.523 RESID 148 (Q): N 118.212 118.212 117.878 0.334 RESID 148 (Q): HA 3.817 3.817 3.984 -0.167 RESID 148 (Q): C 179.686 179.686 178.430 1.256 RESID 148 (Q): CA 59.243 59.243 58.459 0.784 RESID 148 (Q): CB 27.720 27.720 27.737 -0.017 RESID 148 (Q): H 8.295 8.295 8.536 -0.241 RESID 149 (K): N 120.770 120.770 120.595 0.175 RESID 149 (K): HA 3.901 3.901 3.949 -0.048 RESID 149 (K): C 178.006 178.006 179.061 -1.055 RESID 149 (K): CA 59.532 59.532 59.681 -0.149 RESID 149 (K): CB 31.892 31.892 32.113 -0.221 RESID 149 (K): H 7.955 7.955 7.988 -0.033 RESID 150 (R): N 119.244 119.244 119.114 0.130 RESID 150 (R): HA 3.840 3.840 3.953 -0.113 RESID 150 (R): C 178.858 178.858 179.072 -0.214 RESID 150 (R): CA 59.371 59.371 59.123 0.248 RESID 150 (R): CB 28.804 28.804 29.899 -1.095 RESID 150 (R): H 7.020 7.020 7.532 -0.512 RESID 151 (I): N 121.183 121.183 120.289 0.894 RESID 151 (I): HA 3.359 3.359 3.570 -0.210 RESID 151 (I): C 177.327 177.327 177.736 -0.409 RESID 151 (I): CA 67.196 67.196 64.846 2.350 RESID 151 (I): CB 38.272 38.272 37.578 0.694 RESID 151 (I): H 7.574 7.574 7.664 -0.090 RESID 152 (K): N 119.521 119.521 120.983 -1.462 RESID 152 (K): HA 3.773 3.773 3.871 -0.098 RESID 152 (K): C 178.016 178.016 178.529 -0.513 RESID 152 (K): CA 59.830 59.830 59.947 -0.117 RESID 152 (K): CB 31.581 31.581 32.255 -0.674 RESID 152 (K): H 7.629 7.629 8.175 -0.546 RESID 153 (Y): N 120.178 120.178 120.428 -0.250 RESID 153 (Y): HA 4.072 4.072 4.118 -0.046 RESID 153 (Y): C 178.195 178.195 177.815 0.380 RESID 153 (Y): CA 61.316 61.316 61.862 -0.546 RESID 153 (Y): CB 37.273 37.273 38.386 -1.113 RESID 153 (Y): H 8.407 8.407 8.045 0.362 RESID 154 (C): N 117.013 117.013 118.236 -1.223 RESID 154 (C): HA 4.072 4.072 4.192 -0.120 RESID 154 (C): C 176.827 176.827 176.993 -0.166 RESID 154 (C): CA 65.780 65.780 63.386 2.394 RESID 154 (C): CB 28.160 28.160 27.715 0.445 RESID 154 (C): H 8.291 8.291 7.758 0.533 RESID 155 (K): N 118.753 118.753 120.553 -1.800 RESID 155 (K): HA 3.671 3.671 3.813 -0.142 RESID 155 (K): C 179.904 179.904 178.926 0.978 RESID 155 (K): CA 60.484 60.484 59.465 1.019 RESID 155 (K): CB 31.943 31.943 32.151 -0.207 RESID 155 (K): H 7.934 7.934 8.091 -0.157 RESID 156 (I): N 123.873 123.873 120.960 2.913 RESID 156 (I): HA 3.584 3.584 3.541 0.043 RESID 156 (I): C 179.501 179.501 177.507 1.994 RESID 156 (I): CA 65.240 65.240 65.516 -0.276 RESID 156 (I): CB 37.642 37.642 37.753 -0.111 RESID 156 (I): H 8.314 8.314 8.477 -0.163 RESID 157 (Y): N 121.132 121.132 119.885 1.247 RESID 157 (Y): HA 4.165 4.165 3.960 0.205 RESID 157 (Y): C 178.558 178.558 177.442 1.116 RESID 157 (Y): CA 62.110 62.110 61.983 0.128 RESID 157 (Y): H 8.442 8.442 7.563 0.879 RESID 158 (L): N 120.964 120.964 119.844 1.120 RESID 158 (L): HA 3.912 3.912 3.836 0.076 RESID 158 (L): C 180.130 180.130 178.744 1.386 RESID 158 (L): CA 58.686 58.686 57.589 1.097 RESID 158 (L): CB 41.730 41.730 41.519 0.211 RESID 158 (L): H 8.469 8.469 7.824 0.645 RESID 159 (S): N 116.653 116.653 114.566 2.087 RESID 159 (S): HA 4.246 4.246 4.069 0.177 RESID 159 (S): CA 61.460 61.460 61.929 -0.469 RESID 159 (S): CB 62.849 62.849 62.708 0.141 RESID 159 (S): H 7.758 7.758 8.539 -0.781 RESID 160 (K): CA 57.373 57.373 59.359 -1.986 RESID 160 (K): CB 29.832 29.832 32.053 -2.221 RESID 160 (K): H 8.425 8.425 7.566 0.859 RESID 161 (L): N 121.686 121.686 119.030 2.656 RESID 161 (L): HA 4.163 4.163 3.797 0.366 RESID 161 (L): C 180.224 180.224 178.960 1.264 RESID 161 (L): CA 57.584 57.584 57.759 -0.175 RESID 161 (L): CB 41.462 41.462 41.460 0.002 RESID 161 (L): H 8.323 8.323 7.409 0.914 RESID 162 (A): N 123.102 123.102 120.914 2.188 RESID 162 (A): HA 4.130 4.130 4.041 0.089 RESID 162 (A): C 179.487 179.487 179.256 0.231 RESID 162 (A): CA 54.744 54.744 54.701 0.043 RESID 162 (A): CB 18.403 18.403 18.379 0.024 RESID 162 (A): H 7.978 7.978 7.542 0.436 RESID 163 (K): N 116.069 116.069 116.277 -0.208 RESID 163 (K): HA 4.223 4.223 4.268 -0.045 RESID 163 (K): C 176.987 176.987 176.583 0.404 RESID 163 (K): CA 56.606 56.606 56.302 0.304 RESID 163 (K): CB 33.206 33.206 32.725 0.481 RESID 163 (K): H 7.697 7.697 7.733 -0.036 RESID 164 (G): N 108.540 108.540 106.782 1.758 RESID 164 (G): C 174.721 174.721 174.289 0.432 RESID 164 (G): CA 45.791 45.791 44.962 0.829 RESID 164 (G): H 7.772 7.772 7.519 0.253 RESID 165 (E): N 119.886 119.886 120.256 -0.370 RESID 165 (E): HA 4.050 4.050 4.350 -0.300 RESID 165 (E): C 176.027 176.027 175.070 0.957 RESID 165 (E): CA 56.853 56.853 55.107 1.746 RESID 165 (E): CB 30.338 30.338 31.006 -0.668 RESID 165 (E): H 8.065 8.065 7.917 0.148 RESID 166 (I): N 117.926 117.926 120.954 -3.028 RESID 166 (I): HA 3.902 3.902 3.926 -0.024 RESID 166 (I): C 174.138 174.138 176.523 -2.385 RESID 166 (I): CA 60.455 60.455 58.526 1.929 RESID 166 (I): CB 40.202 40.202 39.401 0.801 RESID 166 (I): H 7.282 7.282 8.123 -0.841 N HA C CA CB H RESID 3 (S): 0.775 -0.011 0.389 -1.210 0.385 -0.463 RESID 4 (N): 2.324 -0.101 -0.901 -0.390 0.438 0.511 RESID 5 (A): 0.080 -0.532 -0.953 0.895 -0.590 0.976 RESID 6 (A): -3.873 -0.204 1.105 0.298 -0.122 -0.348 RESID 7 (R): 1.719 -0.197 0.506 0.404 -0.763 -0.797 RESID 8 (V): 3.410 -0.475 -0.362 1.197 0.122 0.454 RESID 9 (V): -0.731 -0.256 -0.179 0.126 0.382 0.320 RESID 10 (A): 1.077 -0.110 1.088 -0.068 -0.380 -0.259 RESID 11 (T): 2.861 -0.344 -0.502 0.826 -0.122 0.434 RESID 12 (A): 0.639 0.364 0.108 0.513 1.074 0.137 RESID 13 (K): -0.543 ----- 0.866 -1.112 -0.715 0.319 RESID 14 (D): 1.875 -0.144 0.697 0.478 -0.648 -0.057 RESID 15 (F): 1.212 0.174 0.519 1.413 -0.988 -0.670 RESID 16 (D): 2.056 -0.475 0.591 0.937 0.786 0.287 RESID 17 (K): -0.808 -0.060 0.441 0.116 0.023 0.072 RESID 18 (V): -6.873 0.472 -0.373 -2.012 -0.710 -0.371 RESID 19 (G): 2.138 ----- 0.097 0.406 ----- -0.129 RESID 20 (L): 3.688 -0.281 0.572 -0.445 0.554 0.119 RESID 21 (G): -2.702 ----- -0.050 -0.488 ----- -0.028 RESID 22 (I): -0.978 0.015 -1.478 -2.071 -1.273 0.316 RESID 23 (I): -0.124 -0.221 -0.022 0.558 -0.076 -1.213 RESID 24 (G): -5.071 ----- -0.606 0.545 ----- -1.397 RESID 25 (Y): 0.984 -0.038 -0.549 -0.207 0.099 -0.177 RESID 26 (Y): -3.049 -0.088 1.197 2.229 -1.365 -0.285 RESID 27 (L): 0.972 0.269 ----- 0.423 1.706 0.025 RESID 28 (Q): -0.967 -0.264 -0.921 0.285 1.580 0.111 RESID 29 (L): 2.715 0.232 ----- 1.125 0.771 0.685 RESID 30 (Y): -0.855 ----- -1.465 -1.786 0.790 0.630 RESID 31 (A): -0.326 -0.526 -0.227 0.470 0.034 0.228 RESID 32 (V): -1.725 -0.243 ----- 2.145 -0.143 0.416 RESID 33 (E): -1.110 0.138 0.622 0.584 ----- -0.141 RESID 34 (L): 1.070 -0.241 1.540 0.487 0.559 1.099 RESID 35 (I): 2.108 -0.101 -0.756 0.490 0.759 0.634 RESID 36 (L): -3.338 -0.028 -0.145 -0.979 -1.565 0.409 RESID 37 (S): 3.865 -0.333 -0.302 1.509 0.329 -0.203 RESID 38 (E): 1.692 0.029 -0.518 -0.470 -0.723 -0.256 RESID 39 (E): 3.494 -0.123 0.672 1.713 -0.326 0.171 RESID 40 (D): -1.123 0.107 -0.892 -1.762 -0.857 0.037 RESID 41 (R): -3.159 -0.210 0.428 0.511 -0.702 -0.470 RESID 42 (S): 4.790 -0.531 ----- -0.755 1.598 0.308 RESID 43 (Q): ----- 0.033 1.047 0.627 -0.516 ----- RESID 44 (E): 1.244 0.041 1.358 1.009 -0.361 1.262 RESID 45 (M): 2.696 0.089 2.203 -0.265 0.419 -0.145 RESID 46 (T): 6.047 0.119 ----- 0.634 0.470 0.670 RESID 47 (A): ----- 0.008 0.568 0.379 -0.441 0.313 RESID 48 (L): 2.776 0.247 -0.207 0.298 -0.764 0.125 RESID 49 (A): -1.536 -0.202 -0.693 0.318 -0.209 -0.001 RESID 50 (T): -1.985 0.076 -1.510 -0.544 0.233 0.058 RESID 51 (E): 0.420 0.069 1.336 -0.035 -0.100 0.251 RESID 52 (L): 0.767 0.054 ----- -0.114 0.798 0.728 RESID 53 (L): 0.012 ----- 0.425 ----- ----- 0.472 RESID 54 (D): 0.558 ----- 0.567 ----- ----- -0.160 RESID 55 (T): 2.963 -0.301 ----- 0.084 -0.658 0.492 RESID 56 (I): 2.017 0.239 ----- 0.161 0.584 1.317 RESID 57 (E): ----- ----- ----- ----- 0.188 ----- RESID 58 (A): ----- -0.116 0.466 0.455 -0.359 -0.650 RESID 59 (F): 2.198 0.094 ----- -0.242 0.090 -0.334 RESID 60 (K): ----- -0.390 0.653 0.485 -0.265 ----- RESID 61 (K): 1.674 -0.280 1.033 1.907 0.560 -0.093 RESID 62 (E): 0.052 -0.032 0.518 -0.103 -0.011 0.308 RESID 63 (I): 1.726 -0.066 0.167 -1.786 -2.073 0.408 RESID 64 (G): 0.707 ----- 0.370 -0.378 ----- -0.263 RESID 65 (G): 1.338 ----- -0.601 0.114 ----- -0.038 RESID 66 (E): -0.260 0.067 -1.483 -2.059 0.321 0.319 RESID 67 (S): 0.881 0.050 -1.950 -2.854 0.790 -0.002 RESID 68 (E): 2.058 0.137 -1.150 -1.896 0.641 -0.315 RESID 69 (A): 3.991 0.036 -0.011 -1.129 0.226 0.495 RESID 70 (E): 3.580 -0.307 1.683 1.752 -2.144 0.684 RESID 71 (D): -0.843 0.184 -0.675 -1.081 1.285 -0.571 RESID 72 (S): 3.817 0.051 -1.199 -1.850 0.477 -0.590 RESID 73 (D): -0.120 0.112 -1.498 -2.929 1.462 -0.342 RESID 74 (K): 3.622 0.062 -1.010 -2.741 -0.139 0.110 RESID 75 (S): 0.501 -0.029 -0.602 -1.005 0.635 0.404 RESID 76 (L): 0.946 0.154 -0.870 -1.366 0.163 -0.356 RESID 77 (H): 0.983 0.036 -0.072 -1.471 0.515 -0.493 RESID 78 (V): 2.131 0.090 ----- -0.561 0.589 0.035 RESID 79 (M): 1.641 -0.081 -1.471 -0.910 0.644 0.159 RESID 80 (N): -0.823 -0.688 -0.157 0.286 0.057 -0.571 RESID 81 (T): -2.534 -0.116 -1.163 -0.561 0.336 -0.012 RESID 82 (L): -1.340 -0.081 -0.537 -0.745 -0.089 -0.086 RESID 83 (I): 1.892 0.271 -0.986 -1.266 -0.434 -0.384 RESID 84 (H): -0.411 0.152 0.084 0.044 1.093 -0.615 RESID 85 (D): 1.715 -0.250 -0.770 -0.576 0.705 0.578 RESID 86 (Q): -2.168 -0.028 1.049 -2.167 -0.393 0.370 RESID 87 (E): 2.234 0.073 -0.499 -0.704 0.260 -0.804 RESID 88 (K): 1.065 -0.338 1.233 0.676 0.298 -0.041 RESID 89 (A): 1.550 -0.439 -2.062 0.787 0.438 0.790 RESID 90 (K): -0.957 0.072 -0.637 -0.527 -2.166 -1.257 RESID 91 (I): -1.691 -0.333 0.786 0.528 0.821 -0.417 RESID 92 (Y): -0.603 0.056 0.960 -0.976 0.585 0.144 RESID 93 (M): 1.048 -0.174 1.642 -1.676 -1.953 -0.262 RESID 94 (L): 3.522 -0.155 -0.590 0.608 0.158 0.540 RESID 95 (N): 1.563 -0.116 ----- 0.353 -0.490 0.362 RESID 96 (F): ----- 0.312 ----- 0.787 ----- 0.304 RESID 97 (T): 3.056 -0.604 -0.842 1.732 ----- -0.400 RESID 98 (M): -1.187 0.332 0.270 -2.814 -2.282 0.894 RESID 99 (S): -0.837 0.074 -0.007 0.866 -0.693 -0.307 RESID 100 (L): 0.798 -0.058 -0.368 0.579 0.194 -0.876 RESID 101 (Y): 0.946 0.120 -0.188 -0.108 0.763 0.178 RESID 102 (N): 0.296 -0.017 1.557 0.162 0.095 0.633 RESID 103 (E): 0.520 0.086 1.289 0.007 0.031 0.163 RESID 104 (K): 1.694 -0.157 -0.742 -1.618 -2.772 0.891 RESID 105 (L): 2.316 0.065 1.878 -0.090 -0.088 0.750 RESID 106 (K): 1.225 0.079 -0.591 -0.590 -0.159 -0.531 RESID 107 (Q): 2.333 -0.117 -0.980 -0.311 -1.751 -0.296 RESID 108 (L): 0.689 -0.019 1.134 0.951 -0.503 0.285 RESID 109 (K): 1.303 0.125 -0.180 0.112 -0.572 -0.455 RESID 110 (D): -0.083 0.013 0.614 0.747 0.847 -0.618 RESID 111 (G): 4.630 ----- ----- -0.756 ----- 0.676 RESID 112 (P): ----- 0.411 -0.603 -0.782 2.111 ----- RESID 113 (W): 1.103 -0.015 -0.535 0.796 -2.681 0.194 RESID 114 (D): -0.831 -0.127 ----- -0.532 -1.062 -1.288 RESID 115 (V): 0.859 0.007 0.282 -0.358 -0.450 -0.182 RESID 116 (M): 2.128 0.082 0.915 -1.161 -1.594 -0.547 RESID 117 (L): 5.989 0.138 -0.897 0.344 -0.568 0.522 RESID 118 (K): -0.411 -0.179 -1.061 0.363 -0.038 -0.191 RESID 119 (R): -1.350 -0.093 1.384 0.288 -0.115 0.344 RESID 120 (S): 1.607 -0.087 -0.364 0.331 0.558 0.807 RESID 121 (L): 3.025 0.252 1.162 0.979 -0.679 0.563 RESID 122 (W): 0.620 -0.080 -1.300 0.702 0.633 -0.010 RESID 123 (C): 0.653 -0.008 -0.121 -0.451 -0.508 0.020 RESID 124 (C): -2.612 -0.300 -1.023 0.471 -0.097 0.246 RESID 125 (I): -0.637 -0.079 1.834 1.808 0.271 -0.216 RESID 126 (D): 3.715 0.066 -0.877 1.700 0.098 0.731 RESID 127 (L): 2.453 -0.073 0.711 0.576 0.368 1.206 RESID 128 (F): -2.364 0.147 1.692 -0.883 -0.593 0.835 RESID 129 (S): -0.821 -0.291 -1.674 1.258 ----- -0.453 RESID 130 (C): 3.694 -0.226 -1.696 -1.341 0.379 -0.008 RESID 131 (I): -1.042 0.086 -1.317 -0.977 1.225 0.134 RESID 132 (L): -4.188 -0.039 -0.602 -0.963 0.741 -0.349 RESID 133 (H): -2.044 -0.108 1.182 -0.309 2.683 -0.379 RESID 134 (L): -3.156 -0.398 0.375 -0.522 -2.499 0.864 RESID 135 (W): -2.423 0.441 -3.063 1.100 -2.180 -0.829 RESID 136 (K): -3.209 -0.127 -0.116 0.504 1.227 -1.901 RESID 137 (E): -0.512 0.016 -0.683 -0.655 0.107 0.405 RESID 138 (N): 0.211 0.087 -1.452 -1.125 1.174 0.092 RESID 139 (I): 0.508 0.086 -0.442 2.200 1.629 -0.440 RESID 140 (S): 2.900 -0.135 ----- 1.046 0.792 0.470 RESID 142 (T): -1.991 -0.205 0.713 0.064 0.063 0.229 RESID 143 (S): 2.976 ----- -0.761 0.578 0.074 -0.696 RESID 144 (T): 3.253 0.281 -0.517 0.920 -0.172 0.223 RESID 145 (N): 0.537 -0.102 0.142 -0.310 -0.487 0.054 RESID 146 (S): 0.557 -0.198 0.266 -0.379 -0.210 0.159 RESID 147 (L): 1.370 -0.037 -0.276 0.695 -0.765 0.523 RESID 148 (Q): 0.334 -0.167 1.256 0.784 -0.017 -0.241 RESID 149 (K): 0.175 -0.048 -1.055 -0.149 -0.221 -0.033 RESID 150 (R): 0.130 -0.113 -0.214 0.248 -1.095 -0.512 RESID 151 (I): 0.894 -0.210 -0.409 2.350 0.694 -0.090 RESID 152 (K): -1.462 -0.098 -0.513 -0.117 -0.674 -0.546 RESID 153 (Y): -0.250 -0.046 0.380 -0.546 -1.113 0.362 RESID 154 (C): -1.223 -0.120 -0.166 2.394 0.445 0.533 RESID 155 (K): -1.800 -0.142 0.978 1.019 -0.207 -0.157 RESID 156 (I): 2.913 0.043 1.994 -0.276 -0.111 -0.163 RESID 157 (Y): 1.247 0.205 1.116 0.128 ----- 0.879 RESID 158 (L): 1.120 0.076 1.386 1.097 0.211 0.645 RESID 159 (S): 2.087 0.177 ----- -0.469 0.141 -0.781 RESID 160 (K): ----- ----- ----- -1.986 -2.221 0.859 RESID 161 (L): 2.656 0.366 1.264 -0.175 0.002 0.914 RESID 162 (A): 2.188 0.089 0.231 0.043 0.024 0.436 RESID 163 (K): -0.208 -0.045 0.404 0.304 0.481 -0.036 RESID 164 (G): 1.758 ----- 0.432 0.829 ----- 0.253 RESID 165 (E): -0.370 -0.300 0.957 1.746 -0.668 0.148 RESID 166 (I): -3.028 -0.024 -2.385 1.929 0.801 -0.841 DATA CS_STAT_INFO N RMS: 2.203 ppm Count: 156 Average Difference: -0.598 +/- 2.127 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 150 Average Difference: 0.048 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 146 Average Difference: 0.027 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 161 Average Difference: 0.009 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 150 Average Difference: 0.058 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 160 Average Difference: -0.051 +/- 0.544 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 125.316 -2.505 RESID 2 (A): HA 4.023 4.023 4.013 0.010 RESID 2 (A): C 179.915 179.915 178.749 1.166 RESID 2 (A): CA 55.117 55.117 55.477 -0.360 RESID 2 (A): CB 18.539 18.539 18.030 0.509 RESID 2 (A): H 8.509 8.509 8.987 -0.478 RESID 3 (S): N 115.308 115.308 113.526 1.782 RESID 3 (S): HA 4.097 4.097 4.255 -0.158 RESID 3 (S): C 176.706 176.706 176.271 0.435 RESID 3 (S): CA 60.665 60.665 61.320 -0.655 RESID 3 (S): CB 62.710 62.710 62.165 0.545 RESID 3 (S): H 7.996 7.996 8.532 -0.536 RESID 4 (N): N 122.688 122.688 120.892 1.796 RESID 4 (N): HA 4.304 4.304 4.440 -0.136 RESID 4 (N): C 176.258 176.258 177.480 -1.222 RESID 4 (N): CA 55.701 55.701 55.852 -0.151 RESID 4 (N): CB 38.177 38.177 37.481 0.696 RESID 4 (N): H 8.075 8.075 8.298 -0.223 RESID 5 (A): N 121.900 121.900 122.431 -0.531 RESID 5 (A): HA 3.575 3.575 4.143 -0.568 RESID 5 (A): C 178.475 178.475 179.378 -0.903 RESID 5 (A): CA 55.833 55.833 54.974 0.859 RESID 5 (A): CB 17.615 17.615 18.168 -0.553 RESID 5 (A): H 8.659 8.659 7.732 0.927 RESID 6 (A): N 117.768 117.768 121.672 -3.904 RESID 6 (A): HA 3.787 3.787 3.964 -0.177 RESID 6 (A): C 180.494 180.494 179.415 1.079 RESID 6 (A): CA 55.350 55.350 55.118 0.232 RESID 6 (A): CB 17.902 17.902 17.959 -0.057 RESID 6 (A): H 7.864 7.864 7.778 0.086 RESID 7 (R): N 121.173 121.173 119.157 2.016 RESID 7 (R): HA 3.903 3.903 4.085 -0.182 RESID 7 (R): C 179.189 179.189 178.610 0.579 RESID 7 (R): CA 59.312 59.312 58.970 0.342 RESID 7 (R): CB 29.222 29.222 30.097 -0.875 RESID 7 (R): H 7.514 7.514 7.968 -0.454 RESID 8 (V): N 122.979 122.979 119.853 3.126 RESID 8 (V): HA 3.253 3.253 3.738 -0.485 RESID 8 (V): C 177.821 177.821 178.341 -0.520 RESID 8 (V): CA 67.772 67.772 66.179 1.593 RESID 8 (V): CB 31.441 31.441 31.127 0.314 RESID 8 (V): H 8.101 8.101 7.702 0.399 RESID 9 (V): N 119.801 119.801 120.586 -0.785 RESID 9 (V): HA 3.266 3.266 3.527 -0.261 RESID 9 (V): C 177.373 177.373 177.563 -0.190 RESID 9 (V): CA 67.484 67.484 66.796 0.688 RESID 9 (V): CB 31.625 31.625 30.855 0.770 RESID 9 (V): H 8.362 8.362 8.077 0.285 RESID 10 (A): N 122.360 122.360 121.540 0.820 RESID 10 (A): HA 3.936 3.936 4.064 -0.128 RESID 10 (A): C 180.762 180.762 179.808 0.954 RESID 10 (A): CA 55.444 55.444 55.580 -0.136 RESID 10 (A): CB 17.737 17.737 18.097 -0.360 RESID 10 (A): H 7.776 7.776 7.754 0.022 RESID 11 (T): N 117.376 117.376 114.407 2.969 RESID 11 (T): HA 3.816 3.816 4.116 -0.300 RESID 11 (T): C 175.775 175.775 176.342 -0.567 RESID 11 (T): CA 66.509 66.509 65.788 0.721 RESID 11 (T): CB 68.588 68.588 68.706 -0.118 RESID 11 (T): H 8.180 8.180 7.722 0.458 RESID 12 (A): N 125.308 125.308 124.155 1.153 RESID 12 (A): HA 3.997 3.997 3.639 0.358 RESID 12 (A): C 179.399 179.399 179.316 0.083 RESID 12 (A): CA 56.076 56.076 55.504 0.572 RESID 12 (A): CB 19.244 19.244 18.123 1.121 RESID 12 (A): H 8.671 8.671 8.492 0.179 RESID 13 (K): N 116.977 116.977 118.093 -1.116 RESID 13 (K): C 179.646 179.646 178.961 0.685 RESID 13 (K): CA 58.921 58.921 58.936 -0.015 RESID 13 (K): CB 31.443 31.443 31.797 -0.354 RESID 13 (K): H 8.061 8.061 7.729 0.332 RESID 14 (D): N 121.988 121.988 120.059 1.929 RESID 14 (D): HA 4.353 4.353 4.488 -0.135 RESID 14 (D): C 179.446 179.446 178.824 0.622 RESID 14 (D): CA 57.509 57.509 57.043 0.466 RESID 14 (D): CB 40.001 40.001 40.619 -0.618 RESID 14 (D): H 7.669 7.669 7.681 -0.012 RESID 15 (F): N 119.588 119.588 118.284 1.304 RESID 15 (F): HA 4.344 4.344 4.189 0.155 RESID 15 (F): C 178.373 178.373 178.035 0.338 RESID 15 (F): CA 62.237 62.237 60.917 1.320 RESID 15 (F): CB 37.496 37.496 38.636 -1.140 RESID 15 (F): H 7.913 7.913 8.406 -0.493 RESID 16 (D): N 121.705 121.705 119.913 1.792 RESID 16 (D): HA 3.995 3.995 4.409 -0.414 RESID 16 (D): C 180.071 180.071 178.947 1.124 RESID 16 (D): CA 58.149 58.149 57.700 0.449 RESID 16 (D): CB 41.487 41.487 40.827 0.660 RESID 16 (D): H 8.324 8.324 8.188 0.136 RESID 17 (K): N 118.825 118.825 118.923 -0.098 RESID 17 (K): HA 4.037 4.037 4.084 -0.047 RESID 17 (K): C 178.407 178.407 178.056 0.351 RESID 17 (K): CA 59.061 59.061 59.028 0.033 RESID 17 (K): CB 32.584 32.584 32.590 -0.006 RESID 17 (K): H 7.834 7.834 7.698 0.136 RESID 18 (V): N 110.562 110.562 117.274 -6.712 RESID 18 (V): HA 4.516 4.516 4.018 0.498 RESID 18 (V): C 176.144 176.144 176.425 -0.281 RESID 18 (V): CA 60.874 60.874 62.989 -2.115 RESID 18 (V): CB 31.160 31.160 32.127 -0.967 RESID 18 (V): H 7.185 7.185 7.557 -0.372 RESID 19 (G): N 109.272 109.272 107.585 1.687 RESID 19 (G): C 175.043 175.043 174.905 0.138 RESID 19 (G): CA 45.831 45.831 45.403 0.428 RESID 19 (G): H 7.723 7.723 7.836 -0.113 RESID 20 (L): N 125.428 125.428 121.577 3.851 RESID 20 (L): HA 4.320 4.320 4.624 -0.304 RESID 20 (L): C 177.949 177.949 177.330 0.619 RESID 20 (L): CA 52.804 52.804 53.377 -0.572 RESID 20 (L): CB 39.917 39.917 39.447 0.470 RESID 20 (L): H 8.083 8.083 8.056 0.027 RESID 21 (G): N 107.804 107.804 110.031 -2.227 RESID 21 (G): C 176.278 176.278 176.208 0.070 RESID 21 (G): CA 47.294 47.294 47.571 -0.277 RESID 21 (G): H 7.982 7.982 7.931 0.051 RESID 22 (I): N 121.319 121.319 121.916 -0.597 RESID 22 (I): HA 3.910 3.910 3.874 0.036 RESID 22 (I): C 176.604 176.604 178.047 -1.443 RESID 22 (I): CA 61.446 61.446 63.367 -1.921 RESID 22 (I): CB 35.566 35.566 36.980 -1.414 RESID 22 (I): H 8.478 8.478 8.064 0.414 RESID 23 (I): N 120.377 120.377 120.230 0.147 RESID 23 (I): HA 3.713 3.713 3.946 -0.233 RESID 23 (I): C 178.581 178.581 178.193 0.388 RESID 23 (I): CA 64.246 64.246 65.881 -1.635 RESID 23 (I): CB 36.199 36.199 37.421 -1.222 RESID 23 (I): H 6.869 6.869 7.821 -0.952 RESID 24 (G): N 103.449 103.449 108.691 -5.242 RESID 24 (G): C 175.308 175.308 175.625 -0.317 RESID 24 (G): CA 47.943 47.943 47.372 0.571 RESID 24 (G): H 7.488 7.488 7.982 -0.494 RESID 25 (Y): N 124.685 124.685 123.385 1.300 RESID 25 (Y): HA 3.666 3.666 3.427 0.239 RESID 25 (Y): C 176.208 176.208 177.236 -1.028 RESID 25 (Y): CA 61.371 61.371 61.617 -0.246 RESID 25 (Y): CB 38.267 38.267 37.986 0.281 RESID 25 (Y): H 7.931 7.931 7.967 -0.036 RESID 26 (Y): N 117.001 117.001 117.203 -0.202 RESID 26 (Y): HA 3.941 3.941 4.052 -0.111 RESID 26 (Y): C 178.753 178.753 177.987 0.766 RESID 26 (Y): CA 64.260 64.260 61.997 2.263 RESID 26 (Y): CB 37.521 37.521 38.413 -0.892 RESID 26 (Y): H 7.693 7.693 7.717 -0.024 RESID 27 (L): N 118.657 118.657 119.810 -1.153 RESID 27 (L): HA 4.311 4.311 4.251 0.060 RESID 27 (L): CA 58.297 58.297 57.759 0.538 RESID 27 (L): CB 42.723 42.723 41.394 1.329 RESID 27 (L): H 8.339 8.339 8.905 -0.566 RESID 28 (Q): N 118.593 118.593 118.068 0.525 RESID 28 (Q): HA 3.651 3.651 3.914 -0.263 RESID 28 (Q): C 177.282 177.282 178.658 -1.376 RESID 28 (Q): CA 58.829 58.829 58.721 0.108 RESID 28 (Q): CB 29.648 29.648 28.427 1.222 RESID 28 (Q): H 7.970 7.970 8.012 -0.042 RESID 29 (L): N 122.111 122.111 120.018 2.093 RESID 29 (L): HA 3.944 3.944 3.767 0.177 RESID 29 (L): CA 58.666 58.666 57.751 0.915 RESID 29 (L): CB 42.008 42.008 41.414 0.593 RESID 29 (L): H 7.979 7.979 7.460 0.519 RESID 30 (Y): N 119.283 119.283 120.285 -1.002 RESID 30 (Y): C 175.775 175.775 177.406 -1.631 RESID 30 (Y): CA 59.094 59.094 60.872 -1.778 RESID 30 (Y): CB 39.073 39.073 38.406 0.667 RESID 30 (Y): H 8.093 8.093 7.782 0.311 RESID 31 (A): N 121.327 121.327 122.204 -0.877 RESID 31 (A): HA 3.368 3.368 3.849 -0.481 RESID 31 (A): C 178.955 178.955 178.805 0.150 RESID 31 (A): CA 55.547 55.547 55.322 0.225 RESID 31 (A): CB 17.963 17.963 18.211 -0.248 RESID 31 (A): H 8.394 8.394 7.950 0.444 RESID 32 (V): N 116.757 116.757 119.018 -2.261 RESID 32 (V): HA 3.260 3.260 3.489 -0.229 RESID 32 (V): CA 67.662 67.662 66.234 1.428 RESID 32 (V): CB 30.971 30.971 31.629 -0.658 RESID 32 (V): H 8.020 8.020 7.614 0.406 RESID 33 (E): N 118.775 118.775 119.798 -1.023 RESID 33 (E): HA 3.989 3.989 3.848 0.141 RESID 33 (E): C 179.746 179.746 178.700 1.046 RESID 33 (E): CA 60.003 60.003 59.298 0.705 RESID 33 (E): H 7.358 7.358 7.566 -0.208 RESID 34 (L): N 120.632 120.632 120.811 -0.179 RESID 34 (L): HA 3.649 3.649 3.807 -0.158 RESID 34 (L): C 180.336 180.336 178.561 1.775 RESID 34 (L): CA 57.675 57.675 57.612 0.063 RESID 34 (L): CB 41.588 41.588 41.732 -0.144 RESID 34 (L): H 8.390 8.390 7.692 0.698 RESID 35 (I): N 121.240 121.240 118.817 2.423 RESID 35 (I): HA 3.542 3.542 3.573 -0.031 RESID 35 (I): C 178.604 178.604 178.566 0.038 RESID 35 (I): CA 65.547 65.547 65.260 0.287 RESID 35 (I): CB 38.731 38.731 37.672 1.060 RESID 35 (I): H 8.129 8.129 7.697 0.432 RESID 36 (L): N 115.637 115.637 118.724 -3.087 RESID 36 (L): HA 4.008 4.008 3.990 0.018 RESID 36 (L): C 178.001 178.001 177.757 0.244 RESID 36 (L): CA 56.076 56.076 57.263 -1.187 RESID 36 (L): CB 39.934 39.934 41.290 -1.356 RESID 36 (L): H 8.416 8.416 7.911 0.505 RESID 37 (S): N 114.106 114.106 111.054 3.052 RESID 37 (S): HA 3.991 3.991 4.214 -0.223 RESID 37 (S): C 173.997 173.997 175.295 -1.298 RESID 37 (S): CA 60.311 60.311 58.958 1.353 RESID 37 (S): CB 63.746 63.746 63.535 0.210 RESID 37 (S): H 7.517 7.517 7.457 0.060 RESID 38 (E): N 123.003 123.003 122.135 0.868 RESID 38 (E): HA 4.369 4.369 4.231 0.138 RESID 38 (E): C 175.780 175.780 176.224 -0.444 RESID 38 (E): CA 55.365 55.365 56.239 -0.874 RESID 38 (E): CB 30.293 30.293 30.282 0.011 RESID 38 (E): H 7.151 7.151 7.551 -0.400 RESID 39 (E): N 126.166 126.166 122.133 4.033 RESID 39 (E): HA 4.009 4.009 4.105 -0.096 RESID 39 (E): C 176.652 176.652 176.308 0.344 RESID 39 (E): CA 58.198 58.198 56.800 1.399 RESID 39 (E): CB 30.035 30.035 30.139 -0.104 RESID 39 (E): H 8.587 8.587 8.460 0.127 RESID 40 (D): N 120.047 120.047 121.092 -1.045 RESID 40 (D): HA 4.550 4.550 4.483 0.067 RESID 40 (D): C 175.035 175.035 175.828 -0.793 RESID 40 (D): CA 53.368 53.368 55.263 -1.895 RESID 40 (D): CB 40.023 40.023 40.793 -0.770 RESID 40 (D): H 8.504 8.504 8.588 -0.084 RESID 41 (R): N 120.671 120.671 123.665 -2.994 RESID 41 (R): HA 4.389 4.389 4.597 -0.208 RESID 41 (R): C 175.755 175.755 176.052 -0.297 RESID 41 (R): CA 55.008 55.008 54.748 0.260 RESID 41 (R): CB 31.549 31.549 32.356 -0.807 RESID 41 (R): H 7.672 7.672 8.308 -0.636 RESID 42 (S): N 120.330 120.330 116.931 3.399 RESID 42 (S): HA 3.837 3.837 4.360 -0.523 RESID 42 (S): CA 57.326 57.326 58.606 -1.280 RESID 42 (S): CB 65.762 65.762 63.813 1.949 RESID 42 (S): H 8.544 8.544 8.371 0.173 RESID 43 (Q): HA 3.989 3.989 4.008 -0.019 RESID 43 (Q): C 178.907 178.907 178.062 0.845 RESID 43 (Q): CA 59.370 59.370 58.965 0.405 RESID 43 (Q): CB 27.963 27.963 28.686 -0.723 RESID 44 (E): N 120.328 120.328 120.082 0.246 RESID 44 (E): HA 4.013 4.013 3.975 0.038 RESID 44 (E): C 179.824 179.824 178.812 1.012 RESID 44 (E): CA 60.045 60.045 59.126 0.919 RESID 44 (E): CB 28.648 28.648 28.995 -0.347 RESID 44 (E): H 8.938 8.938 8.719 0.219 RESID 45 (M): N 121.030 121.030 118.813 2.217 RESID 45 (M): HA 4.412 4.412 4.252 0.160 RESID 45 (M): C 180.357 180.357 178.217 2.140 RESID 45 (M): CA 57.209 57.209 57.671 -0.462 RESID 45 (M): CB 32.436 32.436 32.090 0.346 RESID 45 (M): H 7.756 7.756 7.864 -0.108 RESID 46 (T): N 120.008 120.008 116.098 3.910 RESID 46 (T): HA 4.071 4.071 3.870 0.201 RESID 46 (T): CA 67.096 67.096 67.416 -0.320 RESID 46 (T): CB 68.954 68.954 68.482 0.472 RESID 46 (T): H 8.187 8.187 7.480 0.707 RESID 47 (A): HA 4.109 4.109 4.088 0.021 RESID 47 (A): C 180.118 180.118 179.181 0.937 RESID 47 (A): CA 55.339 55.339 55.059 0.280 RESID 47 (A): CB 17.832 17.832 18.303 -0.471 RESID 47 (A): H 8.238 8.238 8.003 0.235 RESID 48 (L): N 122.093 122.093 119.262 2.831 RESID 48 (L): HA 4.263 4.263 4.028 0.235 RESID 48 (L): C 179.103 179.103 179.331 -0.228 RESID 48 (L): CA 57.740 57.740 57.444 0.296 RESID 48 (L): CB 40.796 40.796 41.512 -0.716 RESID 48 (L): H 7.778 7.778 7.660 0.118 RESID 49 (A): N 120.130 120.130 121.838 -1.708 RESID 49 (A): HA 3.721 3.721 3.945 -0.224 RESID 49 (A): C 178.676 178.676 179.514 -0.838 RESID 49 (A): CA 55.721 55.721 55.369 0.352 RESID 49 (A): CB 17.827 17.827 18.050 -0.223 RESID 49 (A): H 8.432 8.432 8.344 0.088 RESID 50 (T): N 113.333 113.333 115.215 -1.882 RESID 50 (T): HA 3.895 3.895 3.857 0.038 RESID 50 (T): C 174.948 174.948 176.546 -1.598 RESID 50 (T): CA 67.334 67.334 67.570 -0.236 RESID 50 (T): CB 68.864 68.864 68.634 0.230 RESID 50 (T): H 7.857 7.857 7.843 0.014 RESID 51 (E): N 122.698 122.698 122.345 0.353 RESID 51 (E): HA 4.068 4.068 4.043 0.025 RESID 51 (E): C 179.997 179.997 178.765 1.232 RESID 51 (E): CA 59.433 59.433 59.280 0.153 RESID 51 (E): CB 29.517 29.517 29.630 -0.113 RESID 51 (E): H 7.817 7.817 7.623 0.194 RESID 52 (L): N 121.100 121.100 121.314 -0.214 RESID 52 (L): HA 4.129 4.129 4.048 0.081 RESID 52 (L): CA 57.889 57.889 57.791 0.098 RESID 52 (L): CB 41.947 41.947 41.759 0.188 RESID 52 (L): H 8.628 8.628 7.952 0.676 RESID 53 (L): N 119.935 119.935 119.754 0.181 RESID 53 (L): C 179.671 179.671 178.355 1.316 RESID 53 (L): H 8.303 8.303 7.899 0.404 RESID 54 (D): N 120.339 120.339 118.712 1.627 RESID 54 (D): C 179.106 179.106 178.399 0.707 RESID 54 (D): H 7.901 7.901 7.910 -0.009 RESID 55 (T): N 120.237 120.237 116.756 3.481 RESID 55 (T): HA 3.696 3.696 4.017 -0.321 RESID 55 (T): CA 67.340 67.340 67.015 0.325 RESID 55 (T): CB 68.151 68.151 68.582 -0.431 RESID 55 (T): H 8.262 8.262 7.720 0.542 RESID 56 (I): N 123.953 123.953 122.002 1.951 RESID 56 (I): HA 3.843 3.843 3.606 0.237 RESID 56 (I): CA 65.894 65.894 65.883 0.011 RESID 56 (I): CB 38.133 38.133 37.511 0.622 RESID 56 (I): H 8.930 8.930 7.647 1.283 RESID 57 (E): CB 29.581 29.581 29.430 0.151 RESID 58 (A): HA 4.031 4.031 4.162 -0.131 RESID 58 (A): C 179.875 179.875 179.371 0.504 RESID 58 (A): CA 55.266 55.266 54.736 0.530 RESID 58 (A): CB 17.985 17.985 18.368 -0.383 RESID 58 (A): H 7.764 7.764 8.495 -0.731 RESID 59 (F): N 121.988 121.988 120.165 1.823 RESID 59 (F): HA 4.226 4.226 4.148 0.078 RESID 59 (F): CA 61.439 61.439 61.376 0.063 RESID 59 (F): CB 39.363 39.363 39.332 0.031 RESID 59 (F): H 8.159 8.159 8.642 -0.483 RESID 60 (K): HA 3.541 3.541 3.878 -0.337 RESID 60 (K): C 179.438 179.438 178.785 0.653 RESID 60 (K): CA 60.136 60.136 59.575 0.561 RESID 60 (K): CB 32.058 32.058 32.439 -0.381 RESID 61 (K): N 119.262 119.262 118.044 1.218 RESID 61 (K): HA 3.945 3.945 4.183 -0.238 RESID 61 (K): C 178.730 178.730 178.232 0.498 RESID 61 (K): CA 59.042 59.042 57.500 1.542 RESID 61 (K): CB 32.642 32.642 32.060 0.582 RESID 61 (K): H 7.832 7.832 7.862 -0.030 RESID 62 (E): N 120.790 120.790 120.273 0.517 RESID 62 (E): HA 3.935 3.935 3.984 -0.049 RESID 62 (E): C 178.424 178.424 178.056 0.368 RESID 62 (E): CA 58.714 58.714 58.946 -0.232 RESID 62 (E): CB 29.230 29.230 29.262 -0.032 RESID 62 (E): H 7.982 7.982 8.097 -0.115 RESID 63 (I): N 118.463 118.463 116.668 1.795 RESID 63 (I): HA 3.689 3.689 3.797 -0.108 RESID 63 (I): C 177.555 177.555 177.272 0.283 RESID 63 (I): CA 61.499 61.499 63.093 -1.593 RESID 63 (I): CB 36.524 36.524 38.596 -2.072 RESID 63 (I): H 7.732 7.732 7.384 0.348 RESID 64 (G): N 107.973 107.973 106.872 1.101 RESID 64 (G): C 175.271 175.271 175.090 0.181 RESID 64 (G): CA 45.902 45.902 45.793 0.109 RESID 64 (G): H 7.661 7.661 7.659 0.002 RESID 65 (G): N 108.464 108.464 107.454 1.010 RESID 65 (G): C 174.800 174.800 175.424 -0.624 RESID 65 (G): CA 45.646 45.646 45.292 0.354 RESID 65 (G): H 7.808 7.808 8.084 -0.276 RESID 66 (E): N 121.162 121.162 121.152 0.010 RESID 66 (E): HA 4.105 4.105 4.057 0.048 RESID 66 (E): C 177.230 177.230 178.518 -1.288 RESID 66 (E): CA 57.224 57.224 59.068 -1.844 RESID 66 (E): CB 29.992 29.992 29.585 0.407 RESID 66 (E): H 8.203 8.203 7.733 0.470 RESID 67 (S): N 116.468 116.468 115.913 0.555 RESID 67 (S): HA 4.249 4.249 4.246 0.003 RESID 67 (S): C 174.640 174.640 176.530 -1.890 RESID 67 (S): CA 58.930 58.930 61.080 -2.150 RESID 67 (S): CB 63.912 63.912 62.939 0.973 RESID 67 (S): H 8.206 8.206 8.461 -0.255 RESID 68 (E): N 122.400 122.400 120.881 1.519 RESID 68 (E): HA 4.153 4.153 4.000 0.153 RESID 68 (E): C 176.349 176.349 177.275 -0.926 RESID 68 (E): CA 56.823 56.823 58.459 -1.637 RESID 68 (E): CB 29.981 29.981 29.357 0.625 RESID 68 (E): H 8.168 8.168 8.478 -0.310 RESID 69 (A): N 124.342 124.342 120.116 4.226 RESID 69 (A): HA 4.188 4.188 4.009 0.179 RESID 69 (A): C 178.027 178.027 178.186 -0.159 RESID 69 (A): CA 52.558 52.558 53.850 -1.292 RESID 69 (A): CB 19.492 19.492 18.861 0.631 RESID 69 (A): H 7.939 7.939 7.358 0.581 RESID 70 (E): N 121.059 121.059 117.947 3.112 RESID 70 (E): HA 4.114 4.114 4.431 -0.317 RESID 70 (E): C 176.519 176.519 175.331 1.188 RESID 70 (E): CA 57.304 57.304 55.255 2.049 RESID 70 (E): CB 29.827 29.827 30.560 -0.733 RESID 70 (E): H 8.430 8.430 7.566 0.864 RESID 71 (D): N 120.274 120.274 123.456 -3.182 RESID 71 (D): HA 4.532 4.532 4.298 0.234 RESID 71 (D): C 176.369 176.369 176.860 -0.491 RESID 71 (D): CA 54.251 54.251 55.273 -1.022 RESID 71 (D): CB 40.840 40.840 39.883 0.958 RESID 71 (D): H 8.305 8.305 9.075 -0.770 RESID 72 (S): N 116.165 116.165 113.954 2.211 RESID 72 (S): HA 4.241 4.241 3.971 0.270 RESID 72 (S): C 174.567 174.567 175.529 -0.962 RESID 72 (S): CA 59.031 59.031 61.821 -2.790 RESID 72 (S): CB 64.040 64.040 63.197 0.843 RESID 72 (S): H 7.964 7.964 8.221 -0.257 RESID 73 (D): N 122.440 122.440 120.389 2.051 RESID 73 (D): HA 4.534 4.534 4.046 0.488 RESID 73 (D): C 176.882 176.882 177.990 -1.108 RESID 73 (D): CA 54.443 54.443 57.269 -2.826 RESID 73 (D): CB 41.336 41.336 39.804 1.532 RESID 73 (D): H 8.392 8.392 8.666 -0.274 RESID 74 (K): N 123.270 123.270 119.021 4.249 RESID 74 (K): HA 4.093 4.093 3.996 0.097 RESID 74 (K): C 177.608 177.608 179.054 -1.446 RESID 74 (K): CA 57.465 57.465 59.396 -1.931 RESID 74 (K): CB 32.146 32.146 32.507 -0.361 RESID 74 (K): H 8.317 8.317 7.426 0.891 RESID 75 (S): N 116.557 116.557 116.075 0.482 RESID 75 (S): HA 4.197 4.197 4.183 0.014 RESID 75 (S): C 175.988 175.988 176.486 -0.498 RESID 75 (S): CA 60.434 60.434 61.408 -0.974 RESID 75 (S): CB 63.172 63.172 62.454 0.718 RESID 75 (S): H 8.387 8.387 7.840 0.547 RESID 76 (L): N 123.910 123.910 122.912 0.998 RESID 76 (L): HA 4.170 4.170 3.979 0.191 RESID 76 (L): C 178.083 178.083 179.031 -0.948 RESID 76 (L): CA 56.492 56.492 58.003 -1.511 RESID 76 (L): CB 41.697 41.697 41.465 0.232 RESID 76 (L): H 8.059 8.059 8.092 -0.033 RESID 77 (H): N 120.620 120.620 118.822 1.798 RESID 77 (H): HA 4.288 4.288 4.237 0.051 RESID 77 (H): C 177.667 177.667 178.291 -0.624 RESID 77 (H): CA 58.422 58.422 58.988 -0.566 RESID 77 (H): CB 30.264 30.264 29.903 0.361 RESID 77 (H): H 7.936 7.936 8.087 -0.151 RESID 78 (V): N 121.774 121.774 119.562 2.212 RESID 78 (V): HA 3.677 3.677 3.666 0.011 RESID 78 (V): CA 65.606 65.606 67.070 -1.464 RESID 78 (V): CB 31.864 31.864 31.590 0.274 RESID 78 (V): H 7.916 7.916 7.910 0.006 RESID 79 (M): N 119.660 119.660 118.689 0.971 RESID 79 (M): HA 3.925 3.925 4.013 -0.088 RESID 79 (M): C 177.077 177.077 178.592 -1.515 RESID 79 (M): CA 58.862 58.862 59.910 -1.048 RESID 79 (M): CB 32.852 32.852 32.337 0.515 RESID 79 (M): H 8.149 8.149 8.005 0.144 RESID 80 (N): N 117.337 117.337 118.786 -1.449 RESID 80 (N): HA 4.138 4.138 4.853 -0.715 RESID 80 (N): C 178.133 178.133 178.431 -0.298 RESID 80 (N): CA 57.039 57.039 56.243 0.796 RESID 80 (N): CB 38.996 38.996 38.642 0.354 RESID 80 (N): H 8.202 8.202 8.840 -0.638 RESID 81 (T): N 115.517 115.517 118.522 -3.005 RESID 81 (T): HA 3.896 3.896 4.173 -0.277 RESID 81 (T): C 175.186 175.186 175.892 -0.706 RESID 81 (T): CA 66.221 66.221 66.711 -0.490 RESID 81 (T): CB 69.087 69.087 68.637 0.450 RESID 81 (T): H 7.944 7.944 8.234 -0.290 RESID 82 (L): N 119.074 119.074 120.170 -1.096 RESID 82 (L): HA 3.981 3.981 4.195 -0.214 RESID 82 (L): C 177.583 177.583 178.133 -0.550 RESID 82 (L): CA 56.540 56.540 57.321 -0.781 RESID 82 (L): CB 41.793 41.793 41.886 -0.093 RESID 82 (L): H 7.547 7.547 7.758 -0.211 RESID 83 (I): N 118.085 118.085 115.953 2.132 RESID 83 (I): HA 3.843 3.843 3.691 0.152 RESID 83 (I): C 176.413 176.413 178.789 -2.376 RESID 83 (I): CA 62.727 62.727 63.954 -1.227 RESID 83 (I): CB 37.698 37.698 38.011 -0.313 RESID 83 (I): H 7.409 7.409 7.719 -0.310 RESID 84 (H): N 116.152 116.152 116.480 -0.328 RESID 84 (H): HA 4.595 4.595 4.532 0.063 RESID 84 (H): C 175.707 175.707 175.052 0.655 RESID 84 (H): CA 58.628 58.628 58.256 0.372 RESID 84 (H): CB 31.403 31.403 30.818 0.585 RESID 84 (H): H 7.194 7.194 7.915 -0.721 RESID 85 (D): N 122.322 122.322 120.140 2.182 RESID 85 (D): HA 4.534 4.534 4.789 -0.255 RESID 85 (D): C 175.580 175.580 176.522 -0.942 RESID 85 (D): CA 53.345 53.345 53.215 0.130 RESID 85 (D): CB 41.118 41.118 41.440 -0.322 RESID 85 (D): H 8.505 8.505 7.995 0.510 RESID 86 (Q): N 122.783 122.783 127.085 -4.302 RESID 86 (Q): HA 3.963 3.963 4.095 -0.132 RESID 86 (Q): C 178.581 178.581 177.902 0.679 RESID 86 (Q): CA 57.954 57.954 59.405 -1.451 RESID 86 (Q): CB 28.894 28.894 29.216 -0.322 RESID 86 (Q): H 8.803 8.803 8.796 0.007 RESID 87 (E): N 121.794 121.794 118.919 2.875 RESID 87 (E): HA 4.013 4.013 4.042 -0.029 RESID 87 (E): C 178.290 178.290 178.797 -0.507 RESID 87 (E): CA 59.038 59.038 59.440 -0.402 RESID 87 (E): CB 28.980 28.980 29.441 -0.461 RESID 87 (E): H 8.072 8.072 8.434 -0.362 RESID 88 (K): N 119.345 119.345 119.510 -0.165 RESID 88 (K): HA 3.755 3.755 4.062 -0.307 RESID 88 (K): C 180.040 180.040 178.868 1.172 RESID 88 (K): CA 59.411 59.411 59.042 0.369 RESID 88 (K): CB 32.007 32.007 32.336 -0.329 RESID 88 (K): H 7.588 7.588 7.827 -0.239 RESID 89 (A): N 123.933 123.933 122.330 1.603 RESID 89 (A): HA 3.739 3.739 4.107 -0.368 RESID 89 (A): C 177.457 177.457 179.113 -1.656 RESID 89 (A): CA 55.970 55.970 55.178 0.792 RESID 89 (A): CB 18.656 18.656 17.796 0.860 RESID 89 (A): H 8.500 8.500 7.863 0.637 RESID 90 (K): N 119.244 119.244 119.524 -0.280 RESID 90 (K): HA 4.044 4.044 3.377 0.667 RESID 90 (K): C 177.774 177.774 178.099 -0.325 RESID 90 (K): CA 59.078 59.078 59.051 0.027 RESID 90 (K): CB 30.241 30.241 31.843 -1.602 RESID 90 (K): H 6.845 6.845 7.654 -0.809 RESID 91 (I): N 117.718 117.718 120.016 -2.298 RESID 91 (I): HA 3.398 3.398 3.637 -0.239 RESID 91 (I): C 177.670 177.670 177.019 0.651 RESID 91 (I): CA 63.998 63.998 63.906 0.092 RESID 91 (I): CB 37.801 37.801 36.933 0.868 RESID 91 (I): H 7.293 7.293 7.644 -0.351 RESID 92 (Y): N 121.868 121.868 121.971 -0.103 RESID 92 (Y): HA 4.123 4.123 4.074 0.049 RESID 92 (Y): C 178.781 178.781 177.814 0.967 RESID 92 (Y): CA 61.642 61.642 62.598 -0.956 RESID 92 (Y): CB 39.221 39.221 38.610 0.611 RESID 92 (Y): H 8.016 8.016 7.924 0.092 RESID 93 (M): N 118.984 118.984 118.569 0.415 RESID 93 (M): HA 3.952 3.952 4.142 -0.190 RESID 93 (M): C 179.925 179.925 178.302 1.623 RESID 93 (M): CA 57.589 57.589 59.422 -1.833 RESID 93 (M): CB 30.752 30.752 32.770 -2.018 RESID 93 (M): H 8.464 8.464 8.360 0.104 RESID 94 (L): N 125.441 125.441 121.744 3.697 RESID 94 (L): HA 3.870 3.870 3.998 -0.128 RESID 94 (L): C 177.937 177.937 178.901 -0.964 RESID 94 (L): CA 58.761 58.761 57.331 1.430 RESID 94 (L): CB 41.762 41.762 40.756 1.006 RESID 94 (L): H 8.927 8.927 8.771 0.156 RESID 95 (N): N 119.066 119.066 118.111 0.955 RESID 95 (N): HA 4.262 4.262 4.352 -0.090 RESID 95 (N): CA 56.273 56.273 56.087 0.187 RESID 95 (N): CB 37.605 37.605 38.015 -0.410 RESID 95 (N): H 8.691 8.691 8.401 0.290 RESID 96 (F): HA 4.665 4.665 4.262 0.403 RESID 96 (F): CA 62.071 62.071 61.508 0.563 RESID 96 (F): H 8.317 8.317 7.833 0.484 RESID 97 (T): N 118.178 118.178 114.792 3.386 RESID 97 (T): HA 3.338 3.338 3.806 -0.468 RESID 97 (T): C 176.074 176.074 176.598 -0.524 RESID 97 (T): CA 67.986 67.986 66.452 1.534 RESID 97 (T): H 8.214 8.214 8.489 -0.275 RESID 98 (M): N 120.097 120.097 121.233 -1.136 RESID 98 (M): HA 4.403 4.403 4.152 0.251 RESID 98 (M): C 178.696 178.696 177.754 0.942 RESID 98 (M): CA 57.029 57.029 58.995 -1.966 RESID 98 (M): CB 29.898 29.898 32.700 -2.802 RESID 98 (M): H 8.885 8.885 8.347 0.538 RESID 99 (S): N 114.959 114.959 116.114 -1.155 RESID 99 (S): HA 4.199 4.199 4.129 0.070 RESID 99 (S): C 176.565 176.565 176.574 -0.009 RESID 99 (S): CA 61.965 61.965 61.655 0.310 RESID 99 (S): CB 62.565 62.565 62.640 -0.075 RESID 99 (S): H 7.515 7.515 7.728 -0.213 RESID 100 (L): N 125.380 125.380 122.607 2.773 RESID 100 (L): HA 3.776 3.776 3.869 -0.093 RESID 100 (L): C 177.689 177.689 178.769 -1.080 RESID 100 (L): CA 58.057 58.057 57.739 0.318 RESID 100 (L): CB 41.550 41.550 41.368 0.182 RESID 100 (L): H 7.400 7.400 7.403 -0.003 RESID 101 (Y): N 120.597 120.597 120.323 0.274 RESID 101 (Y): HA 4.116 4.116 3.981 0.135 RESID 101 (Y): C 176.825 176.825 177.705 -0.880 RESID 101 (Y): CA 61.888 61.888 62.239 -0.351 RESID 101 (Y): CB 38.993 38.993 38.526 0.467 RESID 101 (Y): H 8.880 8.880 8.426 0.454 RESID 102 (N): N 116.869 116.869 116.593 0.276 RESID 102 (N): HA 4.166 4.166 4.306 -0.140 RESID 102 (N): C 179.089 179.089 177.596 1.493 RESID 102 (N): CA 56.212 56.212 55.966 0.246 RESID 102 (N): CB 37.734 37.734 38.147 -0.413 RESID 102 (N): H 8.543 8.543 7.929 0.614 RESID 103 (E): N 121.259 121.259 120.396 0.863 RESID 103 (E): HA 3.986 3.986 4.015 -0.029 RESID 103 (E): C 179.968 179.968 179.072 0.896 RESID 103 (E): CA 59.517 59.517 59.413 0.104 RESID 103 (E): CB 29.550 29.550 29.455 0.095 RESID 103 (E): H 7.872 7.872 8.425 -0.553 RESID 104 (K): N 120.268 120.268 118.933 1.335 RESID 104 (K): HA 4.046 4.046 4.224 -0.178 RESID 104 (K): C 178.355 178.355 179.047 -0.692 RESID 104 (K): CA 56.735 56.735 58.054 -1.319 RESID 104 (K): CB 29.113 29.113 32.004 -2.891 RESID 104 (K): H 8.384 8.384 8.167 0.217 RESID 105 (L): N 121.622 121.622 121.139 0.483 RESID 105 (L): HA 3.741 3.741 3.699 0.042 RESID 105 (L): C 180.552 180.552 178.161 2.391 RESID 105 (L): CA 58.172 58.172 58.154 0.018 RESID 105 (L): CB 41.030 41.030 41.547 -0.517 RESID 105 (L): H 8.400 8.400 7.964 0.436 RESID 106 (K): N 119.498 119.498 117.877 1.621 RESID 106 (K): HA 3.914 3.914 3.829 0.085 RESID 106 (K): C 178.419 178.419 178.940 -0.521 RESID 106 (K): CA 59.383 59.383 60.055 -0.672 RESID 106 (K): CB 31.808 31.808 31.987 -0.179 RESID 106 (K): H 7.067 7.067 7.594 -0.527 RESID 107 (Q): N 121.405 121.405 118.739 2.666 RESID 107 (Q): HA 3.851 3.851 3.891 -0.040 RESID 107 (Q): C 177.935 177.935 178.651 -0.716 RESID 107 (Q): CA 58.481 58.481 59.041 -0.560 RESID 107 (Q): CB 26.798 26.798 28.563 -1.765 RESID 107 (Q): H 7.460 7.460 7.636 -0.176 RESID 108 (L): N 119.561 119.561 118.668 0.893 RESID 108 (L): HA 3.801 3.801 3.679 0.122 RESID 108 (L): C 179.195 179.195 178.069 1.126 RESID 108 (L): CA 58.393 58.393 57.311 1.082 RESID 108 (L): CB 41.266 41.266 41.783 -0.517 RESID 108 (L): H 8.208 8.208 7.965 0.243 RESID 109 (K): N 118.535 118.535 116.956 1.579 RESID 109 (K): HA 4.252 4.252 4.221 0.031 RESID 109 (K): C 177.726 177.726 178.078 -0.352 RESID 109 (K): CA 58.730 58.730 58.730 -0.000 RESID 109 (K): CB 32.410 32.410 32.845 -0.435 RESID 109 (K): H 7.168 7.168 7.496 -0.328 RESID 110 (D): N 117.463 117.463 116.776 0.687 RESID 110 (D): HA 4.605 4.605 4.643 -0.038 RESID 110 (D): C 177.360 177.360 176.728 0.632 RESID 110 (D): CA 55.896 55.896 54.889 1.007 RESID 110 (D): CB 42.577 42.577 41.687 0.890 RESID 110 (D): H 7.861 7.861 8.368 -0.507 RESID 111 (G): N 113.059 113.059 108.523 4.536 RESID 111 (G): CA 42.052 42.052 42.802 -0.750 RESID 111 (G): H 8.479 8.479 7.796 0.683 RESID 112 (P): HA 4.463 4.463 4.120 0.343 RESID 112 (P): C 175.090 175.090 175.591 -0.501 RESID 112 (P): CA 61.364 61.364 62.215 -0.851 RESID 112 (P): CB 34.850 34.850 32.786 2.064 RESID 113 (W): N 123.164 123.164 121.623 1.541 RESID 113 (W): HA 4.710 4.710 4.718 -0.008 RESID 113 (W): C 174.605 174.605 175.124 -0.519 RESID 113 (W): CA 57.905 57.905 57.207 0.698 RESID 113 (W): CB 27.293 27.293 30.624 -3.331 RESID 113 (W): H 8.687 8.687 8.566 0.121 RESID 114 (D): N 121.356 121.356 122.409 -1.053 RESID 114 (D): HA 4.861 4.861 4.956 -0.095 RESID 114 (D): CA 52.249 52.249 52.697 -0.448 RESID 114 (D): CB 43.141 43.141 44.170 -1.029 RESID 114 (D): H 6.985 6.985 8.450 -1.465 RESID 115 (V): N 118.649 118.649 119.499 -0.850 RESID 115 (V): HA 3.842 3.842 3.897 -0.055 RESID 115 (V): C 177.739 177.739 177.481 0.258 RESID 115 (V): CA 65.569 65.569 65.976 -0.407 RESID 115 (V): CB 31.677 31.677 31.956 -0.279 RESID 115 (V): H 8.206 8.206 8.498 -0.292 RESID 116 (M): N 120.401 120.401 118.801 1.600 RESID 116 (M): HA 4.303 4.303 4.202 0.101 RESID 116 (M): C 179.269 179.269 178.497 0.772 RESID 116 (M): CA 57.634 57.634 59.142 -1.508 RESID 116 (M): CB 30.414 30.414 31.821 -1.407 RESID 116 (M): H 7.642 7.642 8.078 -0.436 RESID 117 (L): N 125.503 125.503 118.957 6.546 RESID 117 (L): HA 4.245 4.245 4.037 0.208 RESID 117 (L): C 178.445 178.445 179.304 -0.859 RESID 117 (L): CA 58.200 58.200 57.484 0.716 RESID 117 (L): CB 40.089 40.089 41.201 -1.112 RESID 117 (L): H 8.157 8.157 7.514 0.643 RESID 118 (K): N 119.052 119.052 119.625 -0.573 RESID 118 (K): HA 3.805 3.805 4.029 -0.224 RESID 118 (K): C 178.251 178.251 179.383 -1.132 RESID 118 (K): CA 60.526 60.526 60.146 0.380 RESID 118 (K): CB 32.128 32.128 32.165 -0.037 RESID 118 (K): H 7.400 7.400 7.786 -0.386 RESID 119 (R): N 117.999 117.999 119.208 -1.209 RESID 119 (R): HA 4.220 4.220 4.252 -0.032 RESID 119 (R): C 180.441 180.441 179.066 1.375 RESID 119 (R): CA 59.817 59.817 59.469 0.348 RESID 119 (R): CB 30.085 30.085 30.161 -0.076 RESID 119 (R): H 8.265 8.265 8.000 0.265 RESID 120 (S): N 118.073 118.073 116.281 1.792 RESID 120 (S): HA 4.182 4.182 4.305 -0.123 RESID 120 (S): C 176.215 176.215 176.740 -0.525 RESID 120 (S): CA 62.817 62.817 62.458 0.359 RESID 120 (S): CB 63.550 63.550 63.107 0.443 RESID 120 (S): H 8.633 8.633 7.787 0.846 RESID 121 (L): N 125.029 125.029 121.853 3.176 RESID 121 (L): HA 4.219 4.219 4.064 0.155 RESID 121 (L): C 179.679 179.679 178.731 0.948 RESID 121 (L): CA 58.849 58.849 58.005 0.844 RESID 121 (L): CB 40.774 40.774 41.446 -0.672 RESID 121 (L): H 8.313 8.313 7.971 0.342 RESID 122 (W): N 120.217 120.217 119.849 0.368 RESID 122 (W): HA 4.340 4.340 4.388 -0.048 RESID 122 (W): C 177.527 177.527 178.751 -1.224 RESID 122 (W): CA 61.758 61.758 61.711 0.047 RESID 122 (W): CB 29.648 29.648 29.057 0.591 RESID 122 (W): H 7.928 7.928 8.014 -0.086 RESID 123 (C): N 119.669 119.669 118.982 0.687 RESID 123 (C): HA 4.207 4.207 4.420 -0.213 RESID 123 (C): C 177.057 177.057 177.273 -0.216 RESID 123 (C): CA 62.600 62.600 62.981 -0.381 RESID 123 (C): CB 25.899 25.899 26.426 -0.527 RESID 123 (C): H 8.273 8.273 8.217 0.056 RESID 124 (C): N 116.898 116.898 119.611 -2.713 RESID 124 (C): HA 3.848 3.848 4.136 -0.288 RESID 124 (C): C 175.759 175.759 177.022 -1.263 RESID 124 (C): CA 65.653 65.653 65.076 0.577 RESID 124 (C): CB 27.517 27.517 27.724 -0.207 RESID 124 (C): H 8.122 8.122 7.807 0.315 RESID 125 (I): N 120.498 120.498 120.991 -0.493 RESID 125 (I): HA 3.588 3.588 3.731 -0.143 RESID 125 (I): C 179.337 179.337 177.543 1.794 RESID 125 (I): CA 67.594 67.594 65.720 1.874 RESID 125 (I): CB 37.679 37.679 37.336 0.344 RESID 125 (I): H 8.092 8.092 8.173 -0.081 RESID 126 (D): N 125.084 125.084 121.382 3.702 RESID 126 (D): HA 4.617 4.617 4.521 0.096 RESID 126 (D): C 178.299 178.299 178.980 -0.681 RESID 126 (D): CA 59.004 59.004 57.431 1.573 RESID 126 (D): CB 40.296 40.296 40.214 0.083 RESID 126 (D): H 9.049 9.049 8.242 0.807 RESID 127 (L): N 122.591 122.591 120.524 2.067 RESID 127 (L): HA 3.867 3.867 3.848 0.019 RESID 127 (L): C 179.655 179.655 178.589 1.066 RESID 127 (L): CA 58.661 58.661 58.343 0.318 RESID 127 (L): CB 42.194 42.194 41.639 0.555 RESID 127 (L): H 8.888 8.888 7.709 1.179 RESID 128 (F): N 117.498 117.498 118.797 -1.299 RESID 128 (F): HA 4.322 4.322 4.067 0.255 RESID 128 (F): C 178.533 178.533 177.860 0.673 RESID 128 (F): CA 60.932 60.932 62.549 -1.617 RESID 128 (F): CB 39.053 39.053 38.633 0.420 RESID 128 (F): H 8.947 8.947 8.118 0.829 RESID 129 (S): N 115.398 115.398 115.756 -0.358 RESID 129 (S): HA 4.046 4.046 4.254 -0.208 RESID 129 (S): C 175.168 175.168 176.796 -1.628 RESID 129 (S): CA 63.015 63.015 61.539 1.476 RESID 129 (S): H 8.578 8.578 8.964 -0.386 RESID 130 (C): N 125.556 125.556 121.333 4.223 RESID 130 (C): HA 4.109 4.109 3.740 0.369 RESID 130 (C): C 175.294 175.294 176.566 -1.272 RESID 130 (C): CA 61.438 61.438 62.100 -0.662 RESID 130 (C): CB 27.050 27.050 26.870 0.180 RESID 130 (C): H 8.289 8.289 7.826 0.463 RESID 131 (I): N 120.232 120.232 121.611 -1.379 RESID 131 (I): HA 4.033 4.033 4.085 -0.052 RESID 131 (I): C 177.297 177.297 178.317 -1.020 RESID 131 (I): CA 64.652 64.652 65.557 -0.905 RESID 131 (I): CB 39.102 39.102 37.793 1.309 RESID 131 (I): H 7.943 7.943 8.152 -0.209 RESID 132 (L): N 116.422 116.422 120.774 -4.352 RESID 132 (L): HA 3.845 3.845 4.015 -0.170 RESID 132 (L): C 177.816 177.816 178.264 -0.448 RESID 132 (L): CA 57.078 57.078 58.377 -1.299 RESID 132 (L): CB 42.213 42.213 41.793 0.420 RESID 132 (L): H 7.846 7.846 8.474 -0.628 RESID 133 (H): N 116.929 116.929 117.649 -0.720 RESID 133 (H): HA 4.139 4.139 4.404 -0.265 RESID 133 (H): C 178.669 178.669 178.257 0.412 RESID 133 (H): CA 59.736 59.736 59.604 0.132 RESID 133 (H): CB 33.152 33.152 30.477 2.675 RESID 133 (H): H 7.822 7.822 8.060 -0.238 RESID 134 (L): N 116.898 116.898 122.273 -5.375 RESID 134 (L): HA 3.733 3.733 4.184 -0.451 RESID 134 (L): C 179.402 179.402 178.559 0.843 RESID 134 (L): CA 57.227 57.227 57.838 -0.611 RESID 134 (L): CB 39.539 39.539 41.952 -2.413 RESID 134 (L): H 8.688 8.688 8.086 0.602 RESID 135 (W): N 115.602 115.602 116.545 -0.943 RESID 135 (W): HA 5.008 5.008 4.675 0.333 RESID 135 (W): C 175.022 175.022 177.545 -2.523 RESID 135 (W): CA 59.426 59.426 58.056 1.369 RESID 135 (W): CB 27.085 27.085 28.989 -1.904 RESID 135 (W): H 7.638 7.638 8.482 -0.844 RESID 136 (K): N 119.721 119.721 122.287 -2.566 RESID 136 (K): HA 3.816 3.816 3.982 -0.166 RESID 136 (K): C 178.279 178.279 178.471 -0.192 RESID 136 (K): CA 60.193 60.193 60.201 -0.008 RESID 136 (K): CB 33.057 33.057 32.089 0.968 RESID 136 (K): H 6.538 6.538 7.536 -0.998 RESID 137 (E): N 115.407 115.407 115.128 0.279 RESID 137 (E): HA 4.167 4.167 4.187 -0.020 RESID 137 (E): C 176.700 176.700 177.251 -0.551 RESID 137 (E): CA 57.850 57.850 58.366 -0.516 RESID 137 (E): CB 29.160 29.160 29.079 0.081 RESID 137 (E): H 8.596 8.596 8.399 0.197 RESID 138 (N): N 116.669 116.669 116.986 -0.317 RESID 138 (N): HA 4.906 4.906 4.797 0.109 RESID 138 (N): C 173.481 173.481 174.970 -1.489 RESID 138 (N): CA 52.814 52.814 54.114 -1.300 RESID 138 (N): CB 40.837 40.837 39.761 1.076 RESID 138 (N): H 8.343 8.343 8.185 0.158 RESID 139 (I): N 120.703 120.703 120.480 0.223 RESID 139 (I): HA 4.344 4.344 4.264 0.080 RESID 139 (I): C 175.241 175.241 174.691 0.550 RESID 139 (I): CA 60.792 60.792 60.396 0.396 RESID 139 (I): CB 40.274 40.274 40.791 -0.517 RESID 139 (I): H 7.167 7.167 7.449 -0.282 RESID 140 (S): N 123.284 123.284 121.012 2.272 RESID 140 (S): HA 4.345 4.345 4.577 -0.232 RESID 140 (S): CA 58.095 58.095 57.710 0.385 RESID 140 (S): CB 65.370 65.370 64.665 0.705 RESID 140 (S): H 8.727 8.727 8.575 0.152 RESID 142 (T): N 113.868 113.868 115.012 -1.144 RESID 142 (T): HA 3.976 3.976 4.152 -0.176 RESID 142 (T): C 177.559 177.559 176.530 1.029 RESID 142 (T): CA 66.007 66.007 66.103 -0.096 RESID 142 (T): CB 68.530 68.530 68.255 0.275 RESID 142 (T): H 8.243 8.243 8.098 0.145 RESID 143 (S): N 120.786 120.786 117.565 3.221 RESID 143 (S): C 175.844 175.844 176.713 -0.869 RESID 143 (S): CA 62.102 62.102 61.855 0.247 RESID 143 (S): CB 63.086 63.086 62.166 0.920 RESID 143 (S): H 7.915 7.915 8.541 -0.626 RESID 144 (T): N 120.946 120.946 119.231 1.715 RESID 144 (T): HA 4.299 4.299 3.993 0.306 RESID 144 (T): C 175.874 175.874 175.956 -0.082 RESID 144 (T): CA 67.487 67.487 67.210 0.277 RESID 144 (T): CB 68.485 68.485 68.282 0.203 RESID 144 (T): H 8.746 8.746 8.394 0.352 RESID 145 (N): N 120.069 120.069 119.659 0.410 RESID 145 (N): HA 4.308 4.308 4.411 -0.103 RESID 145 (N): C 177.917 177.917 177.488 0.429 RESID 145 (N): CA 56.337 56.337 56.624 -0.287 RESID 145 (N): CB 38.100 38.100 38.480 -0.380 RESID 145 (N): H 7.940 7.940 7.815 0.125 RESID 146 (S): N 116.905 116.905 116.710 0.195 RESID 146 (S): HA 3.936 3.936 4.187 -0.251 RESID 146 (S): C 176.963 176.963 176.800 0.163 RESID 146 (S): CA 61.997 61.997 61.955 0.042 RESID 146 (S): CB 62.879 62.879 62.986 -0.107 RESID 146 (S): H 7.951 7.951 7.623 0.328 RESID 147 (L): N 123.253 123.253 121.782 1.471 RESID 147 (L): HA 3.875 3.875 3.909 -0.034 RESID 147 (L): C 178.726 178.726 179.184 -0.458 RESID 147 (L): CA 58.580 58.580 57.808 0.772 RESID 147 (L): CB 40.860 40.860 41.711 -0.851 RESID 147 (L): H 8.168 8.168 7.807 0.361 RESID 148 (Q): N 118.212 118.212 118.070 0.142 RESID 148 (Q): HA 3.817 3.817 4.039 -0.222 RESID 148 (Q): C 179.686 179.686 178.167 1.519 RESID 148 (Q): CA 59.243 59.243 58.546 0.697 RESID 148 (Q): CB 27.720 27.720 27.886 -0.166 RESID 148 (Q): H 8.295 8.295 8.816 -0.521 RESID 149 (K): N 120.770 120.770 120.695 0.075 RESID 149 (K): HA 3.901 3.901 3.914 -0.013 RESID 149 (K): C 178.006 178.006 178.859 -0.853 RESID 149 (K): CA 59.532 59.532 59.595 -0.063 RESID 149 (K): CB 31.892 31.892 32.350 -0.458 RESID 149 (K): H 7.955 7.955 8.341 -0.386 RESID 150 (R): N 119.244 119.244 117.830 1.414 RESID 150 (R): HA 3.840 3.840 3.943 -0.103 RESID 150 (R): C 178.858 178.858 178.887 -0.029 RESID 150 (R): CA 59.371 59.371 59.288 0.083 RESID 150 (R): CB 28.804 28.804 29.892 -1.087 RESID 150 (R): H 7.020 7.020 7.552 -0.532 RESID 151 (I): N 121.183 121.183 120.167 1.016 RESID 151 (I): HA 3.359 3.359 3.531 -0.172 RESID 151 (I): C 177.327 177.327 177.485 -0.158 RESID 151 (I): CA 67.196 67.196 65.162 2.034 RESID 151 (I): CB 38.272 38.272 37.481 0.791 RESID 151 (I): H 7.574 7.574 7.685 -0.111 RESID 152 (K): N 119.521 119.521 120.828 -1.307 RESID 152 (K): HA 3.773 3.773 3.868 -0.095 RESID 152 (K): C 178.016 178.016 178.541 -0.525 RESID 152 (K): CA 59.830 59.830 59.949 -0.119 RESID 152 (K): CB 31.581 31.581 32.224 -0.643 RESID 152 (K): H 7.629 7.629 8.158 -0.529 RESID 153 (Y): N 120.178 120.178 120.384 -0.206 RESID 153 (Y): HA 4.072 4.072 4.175 -0.103 RESID 153 (Y): C 178.195 178.195 177.998 0.197 RESID 153 (Y): CA 61.316 61.316 61.798 -0.482 RESID 153 (Y): CB 37.273 37.273 38.429 -1.156 RESID 153 (Y): H 8.407 8.407 7.799 0.608 RESID 154 (C): N 117.013 117.013 117.821 -0.808 RESID 154 (C): HA 4.072 4.072 3.847 0.225 RESID 154 (C): C 176.827 176.827 176.661 0.166 RESID 154 (C): CA 65.780 65.780 64.520 1.260 RESID 154 (C): CB 28.160 28.160 27.786 0.374 RESID 154 (C): H 8.291 8.291 7.826 0.465 RESID 155 (K): N 118.753 118.753 120.349 -1.596 RESID 155 (K): HA 3.671 3.671 3.764 -0.093 RESID 155 (K): C 179.904 179.904 178.831 1.073 RESID 155 (K): CA 60.484 60.484 59.549 0.935 RESID 155 (K): CB 31.943 31.943 32.209 -0.266 RESID 155 (K): H 7.934 7.934 8.130 -0.196 RESID 156 (I): N 123.873 123.873 120.701 3.172 RESID 156 (I): HA 3.584 3.584 3.607 -0.023 RESID 156 (I): C 179.501 179.501 177.903 1.598 RESID 156 (I): CA 65.240 65.240 65.588 -0.349 RESID 156 (I): CB 37.642 37.642 37.857 -0.215 RESID 156 (I): H 8.314 8.314 8.531 -0.217 RESID 157 (Y): N 121.132 121.132 118.939 2.193 RESID 157 (Y): HA 4.165 4.165 3.958 0.207 RESID 157 (Y): C 178.558 178.558 177.968 0.590 RESID 157 (Y): CA 62.110 62.110 62.541 -0.431 RESID 157 (Y): H 8.442 8.442 7.547 0.895 RESID 158 (L): N 120.964 120.964 118.844 2.120 RESID 158 (L): HA 3.912 3.912 3.792 0.120 RESID 158 (L): C 180.130 180.130 179.026 1.104 RESID 158 (L): CA 58.686 58.686 58.097 0.589 RESID 158 (L): CB 41.730 41.730 41.278 0.452 RESID 158 (L): H 8.469 8.469 7.784 0.685 RESID 159 (S): N 116.653 116.653 115.677 0.976 RESID 159 (S): HA 4.246 4.246 4.093 0.153 RESID 159 (S): CA 61.460 61.460 62.071 -0.611 RESID 159 (S): CB 62.849 62.849 62.852 -0.003 RESID 159 (S): H 7.758 7.758 8.135 -0.377 RESID 160 (K): CA 57.373 57.373 59.416 -2.043 RESID 160 (K): CB 29.832 29.832 32.169 -2.337 RESID 160 (K): H 8.425 8.425 7.535 0.890 RESID 161 (L): N 121.686 121.686 119.063 2.623 RESID 161 (L): HA 4.163 4.163 3.957 0.206 RESID 161 (L): C 180.224 180.224 179.225 0.999 RESID 161 (L): CA 57.584 57.584 57.466 0.118 RESID 161 (L): CB 41.462 41.462 41.705 -0.243 RESID 161 (L): H 8.323 8.323 7.883 0.440 RESID 162 (A): N 123.102 123.102 121.031 2.071 RESID 162 (A): HA 4.130 4.130 4.106 0.024 RESID 162 (A): C 179.487 179.487 179.117 0.370 RESID 162 (A): CA 54.744 54.744 54.686 0.058 RESID 162 (A): CB 18.403 18.403 18.539 -0.136 RESID 162 (A): H 7.978 7.978 7.685 0.293 RESID 163 (K): N 116.069 116.069 116.436 -0.367 RESID 163 (K): HA 4.223 4.223 4.290 -0.067 RESID 163 (K): C 176.987 176.987 176.512 0.475 RESID 163 (K): CA 56.606 56.606 56.192 0.414 RESID 163 (K): CB 33.206 33.206 32.687 0.519 RESID 163 (K): H 7.697 7.697 7.759 -0.062 RESID 164 (G): N 108.540 108.540 106.973 1.567 RESID 164 (G): C 174.721 174.721 174.315 0.406 RESID 164 (G): CA 45.791 45.791 45.022 0.769 RESID 164 (G): H 7.772 7.772 7.520 0.252 RESID 165 (E): N 119.886 119.886 120.109 -0.223 RESID 165 (E): HA 4.050 4.050 4.414 -0.364 RESID 165 (E): C 176.027 176.027 175.011 1.016 RESID 165 (E): CA 56.853 56.853 55.038 1.815 RESID 165 (E): CB 30.338 30.338 31.126 -0.788 RESID 165 (E): H 8.065 8.065 8.238 -0.173 RESID 166 (I): N 117.926 117.926 120.428 -2.502 RESID 166 (I): HA 3.902 3.902 3.897 0.005 RESID 166 (I): C 174.138 174.138 176.759 -2.621 RESID 166 (I): CA 60.455 60.455 58.394 2.061 RESID 166 (I): CB 40.202 40.202 38.608 1.594 RESID 166 (I): H 7.282 7.282 8.132 -0.850 N HA C CA CB H RESID 3 (S): 1.782 -0.158 0.435 -0.655 0.545 -0.536 RESID 4 (N): 1.796 -0.136 -1.222 -0.151 0.696 -0.223 RESID 5 (A): -0.531 -0.568 -0.903 0.859 -0.553 0.927 RESID 6 (A): -3.904 -0.177 1.079 0.232 -0.057 0.086 RESID 7 (R): 2.016 -0.182 0.579 0.342 -0.875 -0.454 RESID 8 (V): 3.126 -0.485 -0.520 1.593 0.314 0.399 RESID 9 (V): -0.785 -0.261 -0.190 0.688 0.770 0.285 RESID 10 (A): 0.820 -0.128 0.954 -0.136 -0.360 0.022 RESID 11 (T): 2.969 -0.300 -0.567 0.721 -0.118 0.458 RESID 12 (A): 1.153 0.358 0.083 0.572 1.121 0.179 RESID 13 (K): -1.116 ----- 0.685 -0.015 -0.354 0.332 RESID 14 (D): 1.929 -0.135 0.622 0.466 -0.618 -0.012 RESID 15 (F): 1.304 0.155 0.338 1.320 -1.140 -0.493 RESID 16 (D): 1.792 -0.414 1.124 0.449 0.660 0.136 RESID 17 (K): -0.098 -0.047 0.351 0.033 -0.006 0.136 RESID 18 (V): -6.712 0.498 -0.281 -2.115 -0.967 -0.372 RESID 19 (G): 1.687 ----- 0.138 0.428 ----- -0.113 RESID 20 (L): 3.851 -0.304 0.619 -0.572 0.470 0.027 RESID 21 (G): -2.227 ----- 0.070 -0.277 ----- 0.051 RESID 22 (I): -0.597 0.036 -1.443 -1.921 -1.414 0.414 RESID 23 (I): 0.147 -0.233 0.388 -1.635 -1.222 -0.952 RESID 24 (G): -5.242 ----- -0.317 0.571 ----- -0.494 RESID 25 (Y): 1.300 0.239 -1.028 -0.246 0.281 -0.036 RESID 26 (Y): -0.202 -0.111 0.766 2.263 -0.892 -0.024 RESID 27 (L): -1.153 0.060 ----- 0.538 1.329 -0.566 RESID 28 (Q): 0.525 -0.263 -1.376 0.108 1.222 -0.042 RESID 29 (L): 2.093 0.177 ----- 0.915 0.593 0.519 RESID 30 (Y): -1.002 ----- -1.631 -1.778 0.667 0.311 RESID 31 (A): -0.877 -0.481 0.150 0.225 -0.248 0.444 RESID 32 (V): -2.261 -0.229 ----- 1.428 -0.658 0.406 RESID 33 (E): -1.023 0.141 1.046 0.705 ----- -0.208 RESID 34 (L): -0.179 -0.158 1.775 0.063 -0.144 0.698 RESID 35 (I): 2.423 -0.031 0.038 0.287 1.060 0.432 RESID 36 (L): -3.087 0.018 0.244 -1.187 -1.356 0.505 RESID 37 (S): 3.052 -0.223 -1.298 1.353 0.210 0.060 RESID 38 (E): 0.868 0.138 -0.444 -0.874 0.011 -0.400 RESID 39 (E): 4.033 -0.096 0.344 1.399 -0.104 0.127 RESID 40 (D): -1.045 0.067 -0.793 -1.895 -0.770 -0.084 RESID 41 (R): -2.994 -0.208 -0.297 0.260 -0.807 -0.636 RESID 42 (S): 3.399 -0.523 ----- -1.280 1.949 0.173 RESID 43 (Q): ----- -0.019 0.845 0.405 -0.723 ----- RESID 44 (E): 0.246 0.038 1.012 0.919 -0.347 0.219 RESID 45 (M): 2.217 0.160 2.140 -0.462 0.346 -0.108 RESID 46 (T): 3.910 0.201 ----- -0.320 0.472 0.707 RESID 47 (A): ----- 0.021 0.937 0.280 -0.471 0.235 RESID 48 (L): 2.831 0.235 -0.228 0.296 -0.716 0.118 RESID 49 (A): -1.708 -0.224 -0.838 0.352 -0.223 0.088 RESID 50 (T): -1.882 0.038 -1.598 -0.236 0.230 0.014 RESID 51 (E): 0.353 0.025 1.232 0.153 -0.113 0.194 RESID 52 (L): -0.214 0.081 ----- 0.098 0.188 0.676 RESID 53 (L): 0.181 ----- 1.316 ----- ----- 0.404 RESID 54 (D): 1.627 ----- 0.707 ----- ----- -0.009 RESID 55 (T): 3.481 -0.321 ----- 0.325 -0.431 0.542 RESID 56 (I): 1.951 0.237 ----- 0.011 0.622 1.283 RESID 57 (E): ----- ----- ----- ----- 0.151 ----- RESID 58 (A): ----- -0.131 0.504 0.530 -0.383 -0.731 RESID 59 (F): 1.823 0.078 ----- 0.063 0.031 -0.483 RESID 60 (K): ----- -0.337 0.653 0.561 -0.381 ----- RESID 61 (K): 1.218 -0.238 0.498 1.542 0.582 -0.030 RESID 62 (E): 0.517 -0.049 0.368 -0.232 -0.032 -0.115 RESID 63 (I): 1.795 -0.108 0.283 -1.593 -2.072 0.348 RESID 64 (G): 1.101 ----- 0.181 0.109 ----- 0.002 RESID 65 (G): 1.010 ----- -0.624 0.354 ----- -0.276 RESID 66 (E): 0.010 0.048 -1.288 -1.844 0.407 0.470 RESID 67 (S): 0.555 0.003 -1.890 -2.150 0.973 -0.255 RESID 68 (E): 1.519 0.153 -0.926 -1.637 0.625 -0.310 RESID 69 (A): 4.226 0.179 -0.159 -1.292 0.631 0.581 RESID 70 (E): 3.112 -0.317 1.188 2.049 -0.733 0.864 RESID 71 (D): -3.182 0.234 -0.491 -1.022 0.958 -0.770 RESID 72 (S): 2.211 0.270 -0.962 -2.790 0.843 -0.257 RESID 73 (D): 2.051 0.488 -1.108 -2.826 1.532 -0.274 RESID 74 (K): 4.249 0.097 -1.446 -1.931 -0.361 0.891 RESID 75 (S): 0.482 0.014 -0.498 -0.974 0.718 0.547 RESID 76 (L): 0.998 0.191 -0.948 -1.511 0.232 -0.033 RESID 77 (H): 1.798 0.051 -0.624 -0.566 0.361 -0.151 RESID 78 (V): 2.212 0.011 ----- -1.464 0.274 0.006 RESID 79 (M): 0.971 -0.088 -1.515 -1.048 0.515 0.144 RESID 80 (N): -1.449 -0.715 -0.298 0.796 0.354 -0.638 RESID 81 (T): -3.005 -0.277 -0.706 -0.490 0.450 -0.290 RESID 82 (L): -1.096 -0.214 -0.550 -0.781 -0.093 -0.211 RESID 83 (I): 2.132 0.152 -2.376 -1.227 -0.313 -0.310 RESID 84 (H): -0.328 0.063 0.655 0.372 0.585 -0.721 RESID 85 (D): 2.182 -0.255 -0.942 0.130 -0.322 0.510 RESID 86 (Q): -4.302 -0.132 0.679 -1.451 -0.322 0.007 RESID 87 (E): 2.875 -0.029 -0.507 -0.402 -0.461 -0.362 RESID 88 (K): -0.165 -0.307 1.172 0.369 -0.329 -0.239 RESID 89 (A): 1.603 -0.368 -1.656 0.792 0.860 0.637 RESID 90 (K): -0.280 0.667 -0.325 0.027 -1.602 -0.809 RESID 91 (I): -2.298 -0.239 0.651 0.092 0.868 -0.351 RESID 92 (Y): -0.103 0.049 0.967 -0.956 0.611 0.092 RESID 93 (M): 0.415 -0.190 1.623 -1.833 -2.018 0.104 RESID 94 (L): 3.697 -0.128 -0.964 1.430 1.006 0.156 RESID 95 (N): 0.955 -0.090 ----- 0.187 -0.410 0.290 RESID 96 (F): ----- 0.403 ----- 0.563 ----- 0.484 RESID 97 (T): 3.386 -0.468 -0.524 1.534 ----- -0.275 RESID 98 (M): -1.136 0.251 0.942 -1.966 -2.802 0.538 RESID 99 (S): -1.155 0.070 -0.009 0.310 -0.075 -0.213 RESID 100 (L): 2.773 -0.093 -1.080 0.318 0.182 -0.003 RESID 101 (Y): 0.274 0.135 -0.880 -0.351 0.467 0.454 RESID 102 (N): 0.276 -0.140 1.493 0.246 -0.413 0.614 RESID 103 (E): 0.863 -0.029 0.896 0.104 0.095 -0.553 RESID 104 (K): 1.335 -0.178 -0.692 -1.319 -2.891 0.217 RESID 105 (L): 0.483 0.042 2.391 0.018 -0.517 0.436 RESID 106 (K): 1.621 0.085 -0.521 -0.672 -0.179 -0.527 RESID 107 (Q): 2.666 -0.040 -0.716 -0.560 -1.765 -0.176 RESID 108 (L): 0.893 0.122 1.126 1.082 -0.517 0.243 RESID 109 (K): 1.579 0.031 -0.352 -0.000 -0.435 -0.328 RESID 110 (D): 0.687 -0.038 0.632 1.007 0.890 -0.507 RESID 111 (G): 4.536 ----- ----- -0.750 ----- 0.683 RESID 112 (P): ----- 0.343 -0.501 -0.851 2.064 ----- RESID 113 (W): 1.541 -0.008 -0.519 0.698 -3.331 0.121 RESID 114 (D): -1.053 -0.095 ----- -0.448 -1.029 -1.465 RESID 115 (V): -0.850 -0.055 0.258 -0.407 -0.279 -0.292 RESID 116 (M): 1.600 0.101 0.772 -1.508 -1.407 -0.436 RESID 117 (L): 6.546 0.208 -0.859 0.716 -1.112 0.643 RESID 118 (K): -0.573 -0.224 -1.132 0.380 -0.037 -0.386 RESID 119 (R): -1.209 -0.032 1.375 0.348 -0.076 0.265 RESID 120 (S): 1.792 -0.123 -0.525 0.359 0.443 0.846 RESID 121 (L): 3.176 0.155 0.948 0.844 -0.672 0.342 RESID 122 (W): 0.368 -0.048 -1.224 0.047 0.591 -0.086 RESID 123 (C): 0.687 -0.213 -0.216 -0.381 -0.527 0.056 RESID 124 (C): -2.713 -0.288 -1.263 0.577 -0.207 0.315 RESID 125 (I): -0.493 -0.143 1.794 1.874 0.344 -0.081 RESID 126 (D): 3.702 0.096 -0.681 1.573 0.083 0.807 RESID 127 (L): 2.067 0.019 1.066 0.318 0.555 1.179 RESID 128 (F): -1.299 0.255 0.673 -1.617 0.420 0.829 RESID 129 (S): -0.358 -0.208 -1.628 1.476 ----- -0.386 RESID 130 (C): 4.223 0.369 -1.272 -0.662 0.180 0.463 RESID 131 (I): -1.379 -0.052 -1.020 -0.905 1.309 -0.209 RESID 132 (L): -4.352 -0.170 -0.448 -1.299 0.420 -0.628 RESID 133 (H): -0.720 -0.265 0.412 0.132 2.675 -0.238 RESID 134 (L): -5.375 -0.451 0.843 -0.611 -2.413 0.602 RESID 135 (W): -0.943 0.333 -2.523 1.369 -1.904 -0.844 RESID 136 (K): -2.566 -0.166 -0.192 -0.008 0.968 -0.998 RESID 137 (E): 0.279 -0.020 -0.551 -0.516 0.081 0.197 RESID 138 (N): -0.317 0.109 -1.489 -1.300 1.076 0.158 RESID 139 (I): 0.223 0.080 0.550 0.396 -0.517 -0.282 RESID 140 (S): 2.272 -0.232 ----- 0.385 0.705 0.152 RESID 142 (T): -1.144 -0.176 1.029 -0.096 0.275 0.145 RESID 143 (S): 3.221 ----- -0.869 0.247 0.920 -0.626 RESID 144 (T): 1.715 0.306 -0.082 0.277 0.203 0.352 RESID 145 (N): 0.410 -0.103 0.429 -0.287 -0.380 0.125 RESID 146 (S): 0.195 -0.251 0.163 0.042 -0.107 0.328 RESID 147 (L): 1.471 -0.034 -0.458 0.772 -0.851 0.361 RESID 148 (Q): 0.142 -0.222 1.519 0.697 -0.166 -0.521 RESID 149 (K): 0.075 -0.013 -0.853 -0.063 -0.458 -0.386 RESID 150 (R): 1.414 -0.103 -0.029 0.083 -1.087 -0.532 RESID 151 (I): 1.016 -0.172 -0.158 2.034 0.791 -0.111 RESID 152 (K): -1.307 -0.095 -0.525 -0.119 -0.643 -0.529 RESID 153 (Y): -0.206 -0.103 0.197 -0.482 -1.156 0.608 RESID 154 (C): -0.808 0.225 0.166 1.260 0.374 0.465 RESID 155 (K): -1.596 -0.093 1.073 0.935 -0.266 -0.196 RESID 156 (I): 3.172 -0.023 1.598 -0.349 -0.215 -0.217 RESID 157 (Y): 2.193 0.207 0.590 -0.431 ----- 0.895 RESID 158 (L): 2.120 0.120 1.104 0.589 0.452 0.685 RESID 159 (S): 0.976 0.153 ----- -0.611 -0.003 -0.377 RESID 160 (K): ----- ----- ----- -2.043 -2.337 0.890 RESID 161 (L): 2.623 0.206 0.999 0.118 -0.243 0.440 RESID 162 (A): 2.071 0.024 0.370 0.058 -0.136 0.293 RESID 163 (K): -0.367 -0.067 0.475 0.414 0.519 -0.062 RESID 164 (G): 1.567 ----- 0.406 0.769 ----- 0.252 RESID 165 (E): -0.223 -0.364 1.016 1.815 -0.788 -0.173 RESID 166 (I): -2.502 0.005 -2.621 2.061 1.594 -0.850 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 156 Average Difference: -0.555 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 150 Average Difference: 0.041 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 146 Average Difference: 0.029 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 161 Average Difference: 0.049 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 150 Average Difference: 0.073 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 160 Average Difference: -0.040 +/- 0.472 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.802 -0.991 RESID 2 (A): HA 4.023 4.023 4.013 0.010 RESID 2 (A): C 179.915 179.915 178.809 1.106 RESID 2 (A): CA 55.117 55.117 55.486 -0.369 RESID 2 (A): CB 18.539 18.539 18.119 0.420 RESID 2 (A): H 8.509 8.509 8.906 -0.397 RESID 3 (S): N 115.308 115.308 113.924 1.384 RESID 3 (S): HA 4.097 4.097 4.209 -0.112 RESID 3 (S): C 176.706 176.706 176.412 0.294 RESID 3 (S): CA 60.665 60.665 61.197 -0.532 RESID 3 (S): CB 62.710 62.710 62.094 0.616 RESID 3 (S): H 7.996 7.996 8.552 -0.556 RESID 4 (N): N 122.688 122.688 120.534 2.154 RESID 4 (N): HA 4.304 4.304 4.449 -0.145 RESID 4 (N): C 176.258 176.258 177.359 -1.101 RESID 4 (N): CA 55.701 55.701 55.877 -0.176 RESID 4 (N): CB 38.177 38.177 38.078 0.099 RESID 4 (N): H 8.075 8.075 8.306 -0.231 RESID 5 (A): N 121.900 121.900 122.842 -0.942 RESID 5 (A): HA 3.575 3.575 3.992 -0.417 RESID 5 (A): C 178.475 178.475 178.900 -0.425 RESID 5 (A): CA 55.833 55.833 54.993 0.840 RESID 5 (A): CB 17.615 17.615 18.370 -0.755 RESID 5 (A): H 8.659 8.659 7.670 0.989 RESID 6 (A): N 117.768 117.768 121.678 -3.910 RESID 6 (A): HA 3.787 3.787 3.969 -0.182 RESID 6 (A): C 180.494 180.494 179.397 1.097 RESID 6 (A): CA 55.350 55.350 55.122 0.228 RESID 6 (A): CB 17.902 17.902 17.974 -0.072 RESID 6 (A): H 7.864 7.864 7.710 0.154 RESID 7 (R): N 121.173 121.173 119.270 1.903 RESID 7 (R): HA 3.903 3.903 4.097 -0.194 RESID 7 (R): C 179.189 179.189 178.663 0.526 RESID 7 (R): CA 59.312 59.312 58.856 0.456 RESID 7 (R): CB 29.222 29.222 30.000 -0.778 RESID 7 (R): H 7.514 7.514 7.995 -0.481 RESID 8 (V): N 122.979 122.979 119.935 3.044 RESID 8 (V): HA 3.253 3.253 3.728 -0.475 RESID 8 (V): C 177.821 177.821 178.278 -0.457 RESID 8 (V): CA 67.772 67.772 66.585 1.187 RESID 8 (V): CB 31.441 31.441 31.203 0.238 RESID 8 (V): H 8.101 8.101 7.710 0.391 RESID 9 (V): N 119.801 119.801 120.740 -0.939 RESID 9 (V): HA 3.266 3.266 3.657 -0.391 RESID 9 (V): C 177.373 177.373 177.826 -0.453 RESID 9 (V): CA 67.484 67.484 66.412 1.072 RESID 9 (V): CB 31.625 31.625 30.770 0.855 RESID 9 (V): H 8.362 8.362 8.030 0.332 RESID 10 (A): N 122.360 122.360 121.324 1.036 RESID 10 (A): HA 3.936 3.936 4.072 -0.136 RESID 10 (A): C 180.762 180.762 179.834 0.928 RESID 10 (A): CA 55.444 55.444 55.552 -0.108 RESID 10 (A): CB 17.737 17.737 18.116 -0.379 RESID 10 (A): H 7.776 7.776 7.772 0.004 RESID 11 (T): N 117.376 117.376 114.514 2.862 RESID 11 (T): HA 3.816 3.816 4.176 -0.360 RESID 11 (T): C 175.775 175.775 176.306 -0.531 RESID 11 (T): CA 66.509 66.509 65.752 0.757 RESID 11 (T): CB 68.588 68.588 68.722 -0.134 RESID 11 (T): H 8.180 8.180 7.696 0.484 RESID 12 (A): N 125.308 125.308 124.563 0.745 RESID 12 (A): HA 3.997 3.997 3.733 0.264 RESID 12 (A): C 179.399 179.399 179.349 0.050 RESID 12 (A): CA 56.076 56.076 55.596 0.480 RESID 12 (A): CB 19.244 19.244 18.125 1.119 RESID 12 (A): H 8.671 8.671 8.590 0.081 RESID 13 (K): N 116.977 116.977 117.916 -0.939 RESID 13 (K): C 179.646 179.646 178.744 0.902 RESID 13 (K): CA 58.921 58.921 59.804 -0.883 RESID 13 (K): CB 31.443 31.443 32.218 -0.775 RESID 13 (K): H 8.061 8.061 7.754 0.307 RESID 14 (D): N 121.988 121.988 120.284 1.704 RESID 14 (D): HA 4.353 4.353 4.478 -0.125 RESID 14 (D): C 179.446 179.446 178.729 0.717 RESID 14 (D): CA 57.509 57.509 57.053 0.456 RESID 14 (D): CB 40.001 40.001 40.659 -0.658 RESID 14 (D): H 7.669 7.669 7.696 -0.027 RESID 15 (F): N 119.588 119.588 118.285 1.303 RESID 15 (F): HA 4.344 4.344 4.217 0.127 RESID 15 (F): C 178.373 178.373 178.006 0.367 RESID 15 (F): CA 62.237 62.237 61.380 0.856 RESID 15 (F): CB 37.496 37.496 38.692 -1.196 RESID 15 (F): H 7.913 7.913 8.731 -0.818 RESID 16 (D): N 121.705 121.705 119.665 2.040 RESID 16 (D): HA 3.995 3.995 4.600 -0.605 RESID 16 (D): C 180.071 180.071 179.483 0.588 RESID 16 (D): CA 58.149 58.149 57.303 0.846 RESID 16 (D): CB 41.487 41.487 40.741 0.746 RESID 16 (D): H 8.324 8.324 8.094 0.230 RESID 17 (K): N 118.825 118.825 119.570 -0.745 RESID 17 (K): HA 4.037 4.037 4.138 -0.101 RESID 17 (K): C 178.407 178.407 178.029 0.378 RESID 17 (K): CA 59.061 59.061 58.774 0.287 RESID 17 (K): CB 32.584 32.584 32.590 -0.006 RESID 17 (K): H 7.834 7.834 7.763 0.071 RESID 18 (V): N 110.562 110.562 117.569 -7.007 RESID 18 (V): HA 4.516 4.516 4.035 0.481 RESID 18 (V): C 176.144 176.144 176.585 -0.441 RESID 18 (V): CA 60.874 60.874 63.122 -2.248 RESID 18 (V): CB 31.160 31.160 31.741 -0.581 RESID 18 (V): H 7.185 7.185 7.569 -0.384 RESID 19 (G): N 109.272 109.272 107.821 1.451 RESID 19 (G): C 175.043 175.043 174.915 0.128 RESID 19 (G): CA 45.831 45.831 45.755 0.076 RESID 19 (G): H 7.723 7.723 7.974 -0.251 RESID 20 (L): N 125.428 125.428 120.909 4.519 RESID 20 (L): HA 4.320 4.320 4.697 -0.377 RESID 20 (L): C 177.949 177.949 177.774 0.175 RESID 20 (L): CA 52.804 52.804 53.602 -0.798 RESID 20 (L): CB 39.917 39.917 40.362 -0.445 RESID 20 (L): H 8.083 8.083 8.041 0.042 RESID 21 (G): N 107.804 107.804 110.324 -2.520 RESID 21 (G): C 176.278 176.278 176.220 0.058 RESID 21 (G): CA 47.294 47.294 47.712 -0.418 RESID 21 (G): H 7.982 7.982 8.849 -0.867 RESID 22 (I): N 121.319 121.319 121.724 -0.405 RESID 22 (I): HA 3.910 3.910 3.856 0.054 RESID 22 (I): C 176.604 176.604 177.759 -1.155 RESID 22 (I): CA 61.446 61.446 63.143 -1.697 RESID 22 (I): CB 35.566 35.566 36.689 -1.123 RESID 22 (I): H 8.478 8.478 7.911 0.567 RESID 23 (I): N 120.377 120.377 120.029 0.348 RESID 23 (I): HA 3.713 3.713 3.810 -0.097 RESID 23 (I): C 178.581 178.581 178.325 0.256 RESID 23 (I): CA 64.246 64.246 63.313 0.933 RESID 23 (I): CB 36.199 36.199 36.183 0.016 RESID 23 (I): H 6.869 6.869 7.946 -1.077 RESID 24 (G): N 103.449 103.449 108.048 -4.599 RESID 24 (G): C 175.308 175.308 175.761 -0.453 RESID 24 (G): CA 47.943 47.943 47.108 0.835 RESID 24 (G): H 7.488 7.488 8.108 -0.621 RESID 25 (Y): N 124.685 124.685 123.610 1.075 RESID 25 (Y): HA 3.666 3.666 3.712 -0.046 RESID 25 (Y): C 176.208 176.208 176.741 -0.533 RESID 25 (Y): CA 61.371 61.371 61.599 -0.229 RESID 25 (Y): CB 38.267 38.267 38.571 -0.304 RESID 25 (Y): H 7.931 7.931 8.065 -0.134 RESID 26 (Y): N 117.001 117.001 120.045 -3.044 RESID 26 (Y): HA 3.941 3.941 3.995 -0.054 RESID 26 (Y): C 178.753 178.753 177.460 1.293 RESID 26 (Y): CA 64.260 64.260 62.035 2.225 RESID 26 (Y): CB 37.521 37.521 38.788 -1.267 RESID 26 (Y): H 7.693 7.693 7.964 -0.271 RESID 27 (L): N 118.657 118.657 117.164 1.493 RESID 27 (L): HA 4.311 4.311 3.937 0.374 RESID 27 (L): CA 58.297 58.297 57.861 0.436 RESID 27 (L): CB 42.723 42.723 40.758 1.965 RESID 27 (L): H 8.339 8.339 7.827 0.512 RESID 28 (Q): N 118.593 118.593 119.173 -0.580 RESID 28 (Q): HA 3.651 3.651 3.837 -0.186 RESID 28 (Q): C 177.282 177.282 178.146 -0.864 RESID 28 (Q): CA 58.829 58.829 58.746 0.083 RESID 28 (Q): CB 29.648 29.648 28.195 1.453 RESID 28 (Q): H 7.970 7.970 7.688 0.282 RESID 29 (L): N 122.111 122.111 119.420 2.691 RESID 29 (L): HA 3.944 3.944 3.705 0.239 RESID 29 (L): CA 58.666 58.666 57.550 1.116 RESID 29 (L): CB 42.008 42.008 41.212 0.796 RESID 29 (L): H 7.979 7.979 7.301 0.678 RESID 30 (Y): N 119.283 119.283 120.090 -0.807 RESID 30 (Y): C 175.775 175.775 177.207 -1.432 RESID 30 (Y): CA 59.094 59.094 60.808 -1.714 RESID 30 (Y): CB 39.073 39.073 38.259 0.814 RESID 30 (Y): H 8.093 8.093 7.487 0.606 RESID 31 (A): N 121.327 121.327 121.980 -0.653 RESID 31 (A): HA 3.368 3.368 3.833 -0.465 RESID 31 (A): C 178.955 178.955 178.766 0.189 RESID 31 (A): CA 55.547 55.547 55.337 0.210 RESID 31 (A): CB 17.963 17.963 18.105 -0.142 RESID 31 (A): H 8.394 8.394 8.116 0.278 RESID 32 (V): N 116.757 116.757 118.534 -1.777 RESID 32 (V): HA 3.260 3.260 3.511 -0.251 RESID 32 (V): CA 67.662 67.662 65.637 2.025 RESID 32 (V): CB 30.971 30.971 31.201 -0.230 RESID 32 (V): H 8.020 8.020 7.548 0.471 RESID 33 (E): N 118.775 118.775 119.950 -1.175 RESID 33 (E): HA 3.989 3.989 3.842 0.147 RESID 33 (E): C 179.746 179.746 179.017 0.729 RESID 33 (E): CA 60.003 60.003 59.462 0.541 RESID 33 (E): H 7.358 7.358 7.636 -0.278 RESID 34 (L): N 120.632 120.632 120.743 -0.111 RESID 34 (L): HA 3.649 3.649 3.831 -0.182 RESID 34 (L): C 180.336 180.336 178.006 2.330 RESID 34 (L): CA 57.675 57.675 57.665 0.010 RESID 34 (L): CB 41.588 41.588 41.742 -0.154 RESID 34 (L): H 8.390 8.390 7.667 0.723 RESID 35 (I): N 121.240 121.240 118.339 2.901 RESID 35 (I): HA 3.542 3.542 3.524 0.018 RESID 35 (I): C 178.604 178.604 178.557 0.047 RESID 35 (I): CA 65.547 65.547 65.195 0.352 RESID 35 (I): CB 38.731 38.731 37.738 0.993 RESID 35 (I): H 8.129 8.129 7.465 0.663 RESID 36 (L): N 115.637 115.637 119.200 -3.563 RESID 36 (L): HA 4.008 4.008 4.043 -0.035 RESID 36 (L): C 178.001 178.001 178.050 -0.049 RESID 36 (L): CA 56.076 56.076 57.166 -1.090 RESID 36 (L): CB 39.934 39.934 41.469 -1.535 RESID 36 (L): H 8.416 8.416 7.853 0.563 RESID 37 (S): N 114.106 114.106 110.617 3.489 RESID 37 (S): HA 3.991 3.991 4.341 -0.350 RESID 37 (S): C 173.997 173.997 173.867 0.130 RESID 37 (S): CA 60.311 60.311 59.142 1.169 RESID 37 (S): CB 63.746 63.746 63.462 0.284 RESID 37 (S): H 7.517 7.517 7.719 -0.202 RESID 38 (E): N 123.003 123.003 121.354 1.649 RESID 38 (E): HA 4.369 4.369 4.343 0.026 RESID 38 (E): C 175.780 175.780 175.882 -0.102 RESID 38 (E): CA 55.365 55.365 55.469 -0.104 RESID 38 (E): CB 30.293 30.293 31.023 -0.730 RESID 38 (E): H 7.151 7.151 7.414 -0.263 RESID 39 (E): N 126.166 126.166 122.915 3.251 RESID 39 (E): HA 4.009 4.009 4.149 -0.140 RESID 39 (E): C 176.652 176.652 175.774 0.878 RESID 39 (E): CA 58.198 58.198 56.497 1.701 RESID 39 (E): CB 30.035 30.035 30.300 -0.265 RESID 39 (E): H 8.587 8.587 8.424 0.163 RESID 40 (D): N 120.047 120.047 121.284 -1.237 RESID 40 (D): HA 4.550 4.550 4.479 0.071 RESID 40 (D): C 175.035 175.035 175.991 -0.956 RESID 40 (D): CA 53.368 53.368 55.112 -1.744 RESID 40 (D): CB 40.023 40.023 40.702 -0.679 RESID 40 (D): H 8.504 8.504 8.537 -0.033 RESID 41 (R): N 120.671 120.671 123.255 -2.584 RESID 41 (R): HA 4.389 4.389 4.573 -0.184 RESID 41 (R): C 175.755 175.755 175.745 0.010 RESID 41 (R): CA 55.008 55.008 54.733 0.274 RESID 41 (R): CB 31.549 31.549 31.927 -0.378 RESID 41 (R): H 7.672 7.672 8.158 -0.486 RESID 42 (S): N 120.330 120.330 115.546 4.784 RESID 42 (S): HA 3.837 3.837 4.372 -0.535 RESID 42 (S): CA 57.326 57.326 58.159 -0.833 RESID 42 (S): CB 65.762 65.762 64.156 1.606 RESID 42 (S): H 8.544 8.544 8.253 0.291 RESID 43 (Q): HA 3.989 3.989 3.974 0.015 RESID 43 (Q): C 178.907 178.907 177.655 1.252 RESID 43 (Q): CA 59.370 59.370 58.578 0.792 RESID 43 (Q): CB 27.963 27.963 28.683 -0.720 RESID 44 (E): N 120.328 120.328 119.850 0.478 RESID 44 (E): HA 4.013 4.013 3.933 0.080 RESID 44 (E): C 179.824 179.824 178.337 1.487 RESID 44 (E): CA 60.045 60.045 59.333 0.712 RESID 44 (E): CB 28.648 28.648 29.419 -0.771 RESID 44 (E): H 8.938 8.938 7.860 1.078 RESID 45 (M): N 121.030 121.030 117.286 3.744 RESID 45 (M): HA 4.412 4.412 4.259 0.153 RESID 45 (M): C 180.357 180.357 178.089 2.268 RESID 45 (M): CA 57.209 57.209 57.906 -0.697 RESID 45 (M): CB 32.436 32.436 31.854 0.582 RESID 45 (M): H 7.756 7.756 7.887 -0.131 RESID 46 (T): N 120.008 120.008 114.033 5.975 RESID 46 (T): HA 4.071 4.071 3.988 0.083 RESID 46 (T): CA 67.096 67.096 65.953 1.143 RESID 46 (T): CB 68.954 68.954 68.014 0.940 RESID 46 (T): H 8.187 8.187 7.683 0.504 RESID 47 (A): HA 4.109 4.109 4.120 -0.011 RESID 47 (A): C 180.118 180.118 179.386 0.732 RESID 47 (A): CA 55.339 55.339 54.838 0.501 RESID 47 (A): CB 17.832 17.832 18.254 -0.422 RESID 47 (A): H 8.238 8.238 7.615 0.623 RESID 48 (L): N 122.093 122.093 119.315 2.778 RESID 48 (L): HA 4.263 4.263 4.037 0.226 RESID 48 (L): C 179.103 179.103 179.357 -0.254 RESID 48 (L): CA 57.740 57.740 57.409 0.331 RESID 48 (L): CB 40.796 40.796 41.476 -0.680 RESID 48 (L): H 7.778 7.778 7.698 0.080 RESID 49 (A): N 120.130 120.130 121.927 -1.797 RESID 49 (A): HA 3.721 3.721 3.931 -0.210 RESID 49 (A): C 178.676 178.676 179.416 -0.740 RESID 49 (A): CA 55.721 55.721 55.411 0.310 RESID 49 (A): CB 17.827 17.827 18.012 -0.185 RESID 49 (A): H 8.432 8.432 8.366 0.066 RESID 50 (T): N 113.333 113.333 115.375 -2.042 RESID 50 (T): HA 3.895 3.895 3.826 0.069 RESID 50 (T): C 174.948 174.948 176.535 -1.587 RESID 50 (T): CA 67.334 67.334 67.397 -0.062 RESID 50 (T): CB 68.864 68.864 68.632 0.232 RESID 50 (T): H 7.857 7.857 7.799 0.058 RESID 51 (E): N 122.698 122.698 122.262 0.436 RESID 51 (E): HA 4.068 4.068 4.024 0.044 RESID 51 (E): C 179.997 179.997 178.658 1.339 RESID 51 (E): CA 59.433 59.433 59.240 0.193 RESID 51 (E): CB 29.517 29.517 29.728 -0.211 RESID 51 (E): H 7.817 7.817 7.597 0.220 RESID 52 (L): N 121.100 121.100 121.381 -0.281 RESID 52 (L): HA 4.129 4.129 4.044 0.085 RESID 52 (L): CA 57.889 57.889 57.865 0.024 RESID 52 (L): CB 41.947 41.947 41.729 0.218 RESID 52 (L): H 8.628 8.628 8.051 0.577 RESID 53 (L): N 119.935 119.935 119.786 0.149 RESID 53 (L): C 179.671 179.671 178.342 1.329 RESID 53 (L): H 8.303 8.303 7.718 0.585 RESID 54 (D): N 120.339 120.339 118.518 1.821 RESID 54 (D): C 179.106 179.106 178.326 0.780 RESID 54 (D): H 7.901 7.901 7.897 0.004 RESID 55 (T): N 120.237 120.237 116.953 3.284 RESID 55 (T): HA 3.696 3.696 4.068 -0.372 RESID 55 (T): CA 67.340 67.340 66.615 0.725 RESID 55 (T): CB 68.151 68.151 68.407 -0.256 RESID 55 (T): H 8.262 8.262 8.001 0.261 RESID 56 (I): N 123.953 123.953 122.010 1.943 RESID 56 (I): HA 3.843 3.843 3.706 0.137 RESID 56 (I): CA 65.894 65.894 66.024 -0.130 RESID 56 (I): CB 38.133 38.133 37.596 0.537 RESID 56 (I): H 8.930 8.930 7.763 1.167 RESID 57 (E): CB 29.581 29.581 29.506 0.075 RESID 58 (A): HA 4.031 4.031 4.173 -0.142 RESID 58 (A): C 179.875 179.875 179.410 0.465 RESID 58 (A): CA 55.266 55.266 54.745 0.521 RESID 58 (A): CB 17.985 17.985 18.441 -0.456 RESID 58 (A): H 7.764 7.764 8.708 -0.944 RESID 59 (F): N 121.988 121.988 120.161 1.827 RESID 59 (F): HA 4.226 4.226 4.215 0.011 RESID 59 (F): CA 61.439 61.439 60.288 1.151 RESID 59 (F): CB 39.363 39.363 39.060 0.303 RESID 59 (F): H 8.159 8.159 8.549 -0.390 RESID 60 (K): HA 3.541 3.541 3.211 0.330 RESID 60 (K): C 179.438 179.438 178.731 0.707 RESID 60 (K): CA 60.136 60.136 59.296 0.840 RESID 60 (K): CB 32.058 32.058 32.162 -0.104 RESID 61 (K): N 119.262 119.262 117.249 2.013 RESID 61 (K): HA 3.945 3.945 4.175 -0.230 RESID 61 (K): C 178.730 178.730 177.946 0.784 RESID 61 (K): CA 59.042 59.042 57.462 1.580 RESID 61 (K): CB 32.642 32.642 31.969 0.673 RESID 61 (K): H 7.832 7.832 7.647 0.185 RESID 62 (E): N 120.790 120.790 120.117 0.673 RESID 62 (E): HA 3.935 3.935 4.031 -0.096 RESID 62 (E): C 178.424 178.424 178.077 0.347 RESID 62 (E): CA 58.714 58.714 58.968 -0.254 RESID 62 (E): CB 29.230 29.230 29.453 -0.223 RESID 62 (E): H 7.982 7.982 8.070 -0.088 RESID 63 (I): N 118.463 118.463 117.011 1.452 RESID 63 (I): HA 3.689 3.689 3.902 -0.213 RESID 63 (I): C 177.555 177.555 177.267 0.288 RESID 63 (I): CA 61.499 61.499 62.898 -1.399 RESID 63 (I): CB 36.524 36.524 38.501 -1.977 RESID 63 (I): H 7.732 7.732 7.400 0.332 RESID 64 (G): N 107.973 107.973 107.259 0.714 RESID 64 (G): C 175.271 175.271 175.144 0.127 RESID 64 (G): CA 45.902 45.902 46.077 -0.175 RESID 64 (G): H 7.661 7.661 7.570 0.091 RESID 65 (G): N 108.464 108.464 107.671 0.793 RESID 65 (G): C 174.800 174.800 176.059 -1.259 RESID 65 (G): CA 45.646 45.646 45.530 0.116 RESID 65 (G): H 7.808 7.808 8.172 -0.364 RESID 66 (E): N 121.162 121.162 121.537 -0.375 RESID 66 (E): HA 4.105 4.105 4.076 0.029 RESID 66 (E): C 177.230 177.230 177.287 -0.057 RESID 66 (E): CA 57.224 57.224 58.934 -1.710 RESID 66 (E): CB 29.992 29.992 29.235 0.757 RESID 66 (E): H 8.203 8.203 7.760 0.443 RESID 67 (S): N 116.468 116.468 114.422 2.046 RESID 67 (S): HA 4.249 4.249 4.248 0.001 RESID 67 (S): C 174.640 174.640 176.163 -1.523 RESID 67 (S): CA 58.930 58.930 60.555 -1.625 RESID 67 (S): CB 63.912 63.912 63.246 0.666 RESID 67 (S): H 8.206 8.206 8.076 0.130 RESID 68 (E): N 122.400 122.400 120.164 2.236 RESID 68 (E): HA 4.153 4.153 4.087 0.066 RESID 68 (E): C 176.349 176.349 177.392 -1.043 RESID 68 (E): CA 56.823 56.823 58.149 -1.326 RESID 68 (E): CB 29.981 29.981 28.958 1.023 RESID 68 (E): H 8.168 8.168 8.219 -0.051 RESID 69 (A): N 124.342 124.342 121.050 3.292 RESID 69 (A): HA 4.188 4.188 3.859 0.329 RESID 69 (A): C 178.027 178.027 177.791 0.236 RESID 69 (A): CA 52.558 52.558 54.698 -2.140 RESID 69 (A): CB 19.492 19.492 17.893 1.599 RESID 69 (A): H 7.939 7.939 7.839 0.100 RESID 70 (E): N 121.059 121.059 118.686 2.373 RESID 70 (E): HA 4.114 4.114 4.104 0.010 RESID 70 (E): C 176.519 176.519 175.521 0.998 RESID 70 (E): CA 57.304 57.304 56.620 0.684 RESID 70 (E): CB 29.827 29.827 29.464 0.363 RESID 70 (E): H 8.430 8.430 8.483 -0.053 RESID 71 (D): N 120.274 120.274 121.939 -1.665 RESID 71 (D): HA 4.532 4.532 4.303 0.229 RESID 71 (D): C 176.369 176.369 177.122 -0.753 RESID 71 (D): CA 54.251 54.251 55.212 -0.961 RESID 71 (D): CB 40.840 40.840 39.233 1.607 RESID 71 (D): H 8.305 8.305 8.873 -0.568 RESID 72 (S): N 116.165 116.165 114.714 1.451 RESID 72 (S): HA 4.241 4.241 4.044 0.197 RESID 72 (S): C 174.567 174.567 175.477 -0.910 RESID 72 (S): CA 59.031 59.031 61.477 -2.446 RESID 72 (S): CB 64.040 64.040 63.166 0.874 RESID 72 (S): H 7.964 7.964 7.853 0.111 RESID 73 (D): N 122.440 122.440 120.522 1.918 RESID 73 (D): HA 4.534 4.534 4.381 0.153 RESID 73 (D): C 176.882 176.882 178.685 -1.803 RESID 73 (D): CA 54.443 54.443 57.799 -3.356 RESID 73 (D): CB 41.336 41.336 40.158 1.178 RESID 73 (D): H 8.392 8.392 8.699 -0.307 RESID 74 (K): N 123.270 123.270 120.399 2.871 RESID 74 (K): HA 4.093 4.093 3.963 0.130 RESID 74 (K): C 177.608 177.608 178.771 -1.163 RESID 74 (K): CA 57.465 57.465 59.678 -2.213 RESID 74 (K): CB 32.146 32.146 32.329 -0.183 RESID 74 (K): H 8.317 8.317 7.777 0.540 RESID 75 (S): N 116.557 116.557 116.385 0.172 RESID 75 (S): HA 4.197 4.197 4.185 0.012 RESID 75 (S): C 175.988 175.988 176.568 -0.580 RESID 75 (S): CA 60.434 60.434 62.523 -2.089 RESID 75 (S): CB 63.172 63.172 62.976 0.196 RESID 75 (S): H 8.387 8.387 7.794 0.593 RESID 76 (L): N 123.910 123.910 122.494 1.416 RESID 76 (L): HA 4.170 4.170 3.929 0.241 RESID 76 (L): C 178.083 178.083 178.233 -0.150 RESID 76 (L): CA 56.492 56.492 58.265 -1.773 RESID 76 (L): CB 41.697 41.697 41.341 0.356 RESID 76 (L): H 8.059 8.059 8.027 0.032 RESID 77 (H): N 120.620 120.620 119.874 0.746 RESID 77 (H): HA 4.288 4.288 4.254 0.034 RESID 77 (H): C 177.667 177.667 178.035 -0.368 RESID 77 (H): CA 58.422 58.422 60.475 -2.053 RESID 77 (H): CB 30.264 30.264 30.260 0.004 RESID 77 (H): H 7.936 7.936 7.801 0.135 RESID 78 (V): N 121.774 121.774 120.106 1.668 RESID 78 (V): HA 3.677 3.677 3.535 0.142 RESID 78 (V): CA 65.606 65.606 67.067 -1.461 RESID 78 (V): CB 31.864 31.864 31.946 -0.082 RESID 78 (V): H 7.916 7.916 7.953 -0.037 RESID 79 (M): N 119.660 119.660 118.389 1.271 RESID 79 (M): HA 3.925 3.925 3.918 0.007 RESID 79 (M): C 177.077 177.077 178.583 -1.506 RESID 79 (M): CA 58.862 58.862 59.550 -0.688 RESID 79 (M): CB 32.852 32.852 32.254 0.598 RESID 79 (M): H 8.149 8.149 8.057 0.092 RESID 80 (N): N 117.337 117.337 118.082 -0.745 RESID 80 (N): HA 4.138 4.138 4.538 -0.400 RESID 80 (N): C 178.133 178.133 178.753 -0.620 RESID 80 (N): CA 57.039 57.039 56.031 1.008 RESID 80 (N): CB 38.996 38.996 38.269 0.727 RESID 80 (N): H 8.202 8.202 8.713 -0.511 RESID 81 (T): N 115.517 115.517 119.018 -3.501 RESID 81 (T): HA 3.896 3.896 3.954 -0.058 RESID 81 (T): C 175.186 175.186 175.923 -0.737 RESID 81 (T): CA 66.221 66.221 66.706 -0.485 RESID 81 (T): CB 69.087 69.087 68.497 0.590 RESID 81 (T): H 7.944 7.944 8.445 -0.501 RESID 82 (L): N 119.074 119.074 120.073 -0.999 RESID 82 (L): HA 3.981 3.981 4.032 -0.051 RESID 82 (L): C 177.583 177.583 178.047 -0.464 RESID 82 (L): CA 56.540 56.540 57.162 -0.622 RESID 82 (L): CB 41.793 41.793 41.711 0.082 RESID 82 (L): H 7.547 7.547 7.703 -0.156 RESID 83 (I): N 118.085 118.085 115.964 2.121 RESID 83 (I): HA 3.843 3.843 3.478 0.365 RESID 83 (I): C 176.413 176.413 177.228 -0.815 RESID 83 (I): CA 62.727 62.727 63.410 -0.683 RESID 83 (I): CB 37.698 37.698 38.148 -0.450 RESID 83 (I): H 7.409 7.409 7.348 0.061 RESID 84 (H): N 116.152 116.152 116.031 0.121 RESID 84 (H): HA 4.595 4.595 4.269 0.326 RESID 84 (H): C 175.707 175.707 175.641 0.066 RESID 84 (H): CA 58.628 58.628 58.491 0.137 RESID 84 (H): CB 31.403 31.403 30.436 0.967 RESID 84 (H): H 7.194 7.194 7.763 -0.569 RESID 85 (D): N 122.322 122.322 119.271 3.051 RESID 85 (D): HA 4.534 4.534 4.691 -0.157 RESID 85 (D): C 175.580 175.580 176.676 -1.096 RESID 85 (D): CA 53.345 53.345 53.081 0.265 RESID 85 (D): CB 41.118 41.118 41.210 -0.092 RESID 85 (D): H 8.505 8.505 7.613 0.892 RESID 86 (Q): N 122.783 122.783 126.130 -3.347 RESID 86 (Q): HA 3.963 3.963 4.089 -0.126 RESID 86 (Q): C 178.581 178.581 177.576 1.005 RESID 86 (Q): CA 57.954 57.954 58.793 -0.839 RESID 86 (Q): CB 28.894 28.894 28.765 0.129 RESID 86 (Q): H 8.803 8.803 8.607 0.196 RESID 87 (E): N 121.794 121.794 120.301 1.493 RESID 87 (E): HA 4.013 4.013 3.796 0.217 RESID 87 (E): C 178.290 178.290 178.890 -0.600 RESID 87 (E): CA 59.038 59.038 58.980 0.058 RESID 87 (E): CB 28.980 28.980 28.415 0.565 RESID 87 (E): H 8.072 8.072 8.012 0.060 RESID 88 (K): N 119.345 119.345 119.638 -0.293 RESID 88 (K): HA 3.755 3.755 4.096 -0.341 RESID 88 (K): C 180.040 180.040 178.470 1.570 RESID 88 (K): CA 59.411 59.411 58.979 0.432 RESID 88 (K): CB 32.007 32.007 31.812 0.195 RESID 88 (K): H 7.588 7.588 8.497 -0.909 RESID 89 (A): N 123.933 123.933 121.702 2.231 RESID 89 (A): HA 3.739 3.739 4.179 -0.440 RESID 89 (A): C 177.457 177.457 179.345 -1.888 RESID 89 (A): CA 55.970 55.970 55.311 0.659 RESID 89 (A): CB 18.656 18.656 18.286 0.370 RESID 89 (A): H 8.500 8.500 7.633 0.867 RESID 90 (K): N 119.244 119.244 120.126 -0.882 RESID 90 (K): HA 4.044 4.044 3.997 0.047 RESID 90 (K): C 177.774 177.774 178.772 -0.998 RESID 90 (K): CA 59.078 59.078 59.672 -0.594 RESID 90 (K): CB 30.241 30.241 32.566 -2.325 RESID 90 (K): H 6.845 6.845 7.681 -0.836 RESID 91 (I): N 117.718 117.718 117.329 0.389 RESID 91 (I): HA 3.398 3.398 3.735 -0.337 RESID 91 (I): C 177.670 177.670 177.701 -0.031 RESID 91 (I): CA 63.998 63.998 64.777 -0.779 RESID 91 (I): CB 37.801 37.801 37.090 0.711 RESID 91 (I): H 7.293 7.293 8.037 -0.744 RESID 92 (Y): N 121.868 121.868 121.517 0.351 RESID 92 (Y): HA 4.123 4.123 4.130 -0.007 RESID 92 (Y): C 178.781 178.781 177.584 1.197 RESID 92 (Y): CA 61.642 61.642 62.341 -0.699 RESID 92 (Y): CB 39.221 39.221 38.952 0.269 RESID 92 (Y): H 8.016 8.016 7.943 0.073 RESID 93 (M): N 118.984 118.984 118.421 0.563 RESID 93 (M): HA 3.952 3.952 4.116 -0.164 RESID 93 (M): C 179.925 179.925 178.349 1.576 RESID 93 (M): CA 57.589 57.589 59.380 -1.791 RESID 93 (M): CB 30.752 30.752 32.783 -2.031 RESID 93 (M): H 8.464 8.464 8.895 -0.431 RESID 94 (L): N 125.441 125.441 121.810 3.631 RESID 94 (L): HA 3.870 3.870 4.117 -0.247 RESID 94 (L): C 177.937 177.937 178.531 -0.594 RESID 94 (L): CA 58.761 58.761 58.270 0.491 RESID 94 (L): CB 41.762 41.762 41.673 0.089 RESID 94 (L): H 8.927 8.927 8.974 -0.047 RESID 95 (N): N 119.066 119.066 118.025 1.041 RESID 95 (N): HA 4.262 4.262 4.372 -0.110 RESID 95 (N): CA 56.273 56.273 55.932 0.341 RESID 95 (N): CB 37.605 37.605 38.161 -0.556 RESID 95 (N): H 8.691 8.691 8.039 0.652 RESID 96 (F): HA 4.665 4.665 4.243 0.422 RESID 96 (F): CA 62.071 62.071 61.891 0.180 RESID 96 (F): H 8.317 8.317 8.086 0.231 RESID 97 (T): N 118.178 118.178 115.868 2.310 RESID 97 (T): HA 3.338 3.338 4.072 -0.734 RESID 97 (T): C 176.074 176.074 176.742 -0.668 RESID 97 (T): CA 67.986 67.986 65.526 2.460 RESID 97 (T): H 8.214 8.214 8.916 -0.702 RESID 98 (M): N 120.097 120.097 121.049 -0.952 RESID 98 (M): HA 4.403 4.403 4.199 0.204 RESID 98 (M): C 178.696 178.696 178.624 0.072 RESID 98 (M): CA 57.029 57.029 57.136 -0.107 RESID 98 (M): CB 29.898 29.898 30.667 -0.769 RESID 98 (M): H 8.885 8.885 8.365 0.520 RESID 99 (S): N 114.959 114.959 115.553 -0.594 RESID 99 (S): HA 4.199 4.199 4.173 0.026 RESID 99 (S): C 176.565 176.565 176.703 -0.138 RESID 99 (S): CA 61.965 61.965 61.621 0.344 RESID 99 (S): CB 62.565 62.565 63.112 -0.547 RESID 99 (S): H 7.515 7.515 8.067 -0.552 RESID 100 (L): N 125.380 125.380 123.214 2.166 RESID 100 (L): HA 3.776 3.776 3.823 -0.047 RESID 100 (L): C 177.689 177.689 177.801 -0.112 RESID 100 (L): CA 58.057 58.057 57.311 0.746 RESID 100 (L): CB 41.550 41.550 41.458 0.092 RESID 100 (L): H 7.400 7.400 8.344 -0.944 RESID 101 (Y): N 120.597 120.597 119.758 0.839 RESID 101 (Y): HA 4.116 4.116 3.962 0.154 RESID 101 (Y): C 176.825 176.825 177.227 -0.402 RESID 101 (Y): CA 61.888 61.888 62.287 -0.399 RESID 101 (Y): CB 38.993 38.993 38.325 0.667 RESID 101 (Y): H 8.880 8.880 8.687 0.193 RESID 102 (N): N 116.869 116.869 116.662 0.207 RESID 102 (N): HA 4.166 4.166 4.272 -0.106 RESID 102 (N): C 179.089 179.089 177.862 1.227 RESID 102 (N): CA 56.212 56.212 56.116 0.096 RESID 102 (N): CB 37.734 37.734 37.669 0.065 RESID 102 (N): H 8.543 8.543 7.985 0.558 RESID 103 (E): N 121.259 121.259 120.371 0.888 RESID 103 (E): HA 3.986 3.986 3.899 0.087 RESID 103 (E): C 179.968 179.968 178.832 1.136 RESID 103 (E): CA 59.517 59.517 59.418 0.099 RESID 103 (E): CB 29.550 29.550 29.347 0.203 RESID 103 (E): H 7.872 7.872 7.859 0.013 RESID 104 (K): N 120.268 120.268 119.891 0.377 RESID 104 (K): HA 4.046 4.046 3.916 0.130 RESID 104 (K): C 178.355 178.355 178.934 -0.579 RESID 104 (K): CA 56.735 56.735 59.305 -2.570 RESID 104 (K): CB 29.113 29.113 32.152 -3.039 RESID 104 (K): H 8.384 8.384 7.485 0.899 RESID 105 (L): N 121.622 121.622 119.297 2.325 RESID 105 (L): HA 3.741 3.741 3.635 0.106 RESID 105 (L): C 180.552 180.552 178.577 1.975 RESID 105 (L): CA 58.172 58.172 58.219 -0.047 RESID 105 (L): CB 41.030 41.030 41.253 -0.223 RESID 105 (L): H 8.400 8.400 7.701 0.699 RESID 106 (K): N 119.498 119.498 118.300 1.198 RESID 106 (K): HA 3.914 3.914 3.786 0.128 RESID 106 (K): C 178.419 178.419 178.889 -0.470 RESID 106 (K): CA 59.383 59.383 59.706 -0.324 RESID 106 (K): CB 31.808 31.808 31.931 -0.123 RESID 106 (K): H 7.067 7.067 7.585 -0.518 RESID 107 (Q): N 121.405 121.405 119.708 1.697 RESID 107 (Q): HA 3.851 3.851 3.997 -0.146 RESID 107 (Q): C 177.935 177.935 178.702 -0.767 RESID 107 (Q): CA 58.481 58.481 58.440 0.041 RESID 107 (Q): CB 26.798 26.798 28.079 -1.281 RESID 107 (Q): H 7.460 7.460 7.658 -0.198 RESID 108 (L): N 119.561 119.561 118.231 1.330 RESID 108 (L): HA 3.801 3.801 3.750 0.051 RESID 108 (L): C 179.195 179.195 178.457 0.738 RESID 108 (L): CA 58.393 58.393 57.382 1.011 RESID 108 (L): CB 41.266 41.266 41.790 -0.524 RESID 108 (L): H 8.208 8.208 7.972 0.236 RESID 109 (K): N 118.535 118.535 116.784 1.751 RESID 109 (K): HA 4.252 4.252 4.198 0.054 RESID 109 (K): C 177.726 177.726 177.951 -0.225 RESID 109 (K): CA 58.730 58.730 58.615 0.115 RESID 109 (K): CB 32.410 32.410 32.940 -0.530 RESID 109 (K): H 7.168 7.168 7.578 -0.410 RESID 110 (D): N 117.463 117.463 116.451 1.012 RESID 110 (D): HA 4.605 4.605 4.678 -0.073 RESID 110 (D): C 177.360 177.360 176.554 0.806 RESID 110 (D): CA 55.896 55.896 54.573 1.323 RESID 110 (D): CB 42.577 42.577 41.999 0.577 RESID 110 (D): H 7.861 7.861 8.299 -0.438 RESID 111 (G): N 113.059 113.059 108.781 4.278 RESID 111 (G): CA 42.052 42.052 42.881 -0.829 RESID 111 (G): H 8.479 8.479 7.745 0.734 RESID 112 (P): HA 4.463 4.463 4.075 0.388 RESID 112 (P): C 175.090 175.090 175.621 -0.531 RESID 112 (P): CA 61.364 61.364 62.126 -0.762 RESID 112 (P): CB 34.850 34.850 32.817 2.033 RESID 113 (W): N 123.164 123.164 121.701 1.463 RESID 113 (W): HA 4.710 4.710 4.704 0.006 RESID 113 (W): C 174.605 174.605 175.192 -0.587 RESID 113 (W): CA 57.905 57.905 57.230 0.675 RESID 113 (W): CB 27.293 27.293 30.391 -3.098 RESID 113 (W): H 8.687 8.687 8.520 0.168 RESID 114 (D): N 121.356 121.356 122.269 -0.913 RESID 114 (D): HA 4.861 4.861 4.988 -0.127 RESID 114 (D): CA 52.249 52.249 52.786 -0.537 RESID 114 (D): CB 43.141 43.141 44.358 -1.217 RESID 114 (D): H 6.985 6.985 8.368 -1.383 RESID 115 (V): N 118.649 118.649 118.099 0.550 RESID 115 (V): HA 3.842 3.842 3.854 -0.012 RESID 115 (V): C 177.739 177.739 177.371 0.368 RESID 115 (V): CA 65.569 65.569 65.842 -0.273 RESID 115 (V): CB 31.677 31.677 32.131 -0.454 RESID 115 (V): H 8.206 8.206 8.437 -0.231 RESID 116 (M): N 120.401 120.401 118.578 1.823 RESID 116 (M): HA 4.303 4.303 4.200 0.103 RESID 116 (M): C 179.269 179.269 178.341 0.928 RESID 116 (M): CA 57.634 57.634 58.893 -1.259 RESID 116 (M): CB 30.414 30.414 31.987 -1.573 RESID 116 (M): H 7.642 7.642 8.163 -0.521 RESID 117 (L): N 125.503 125.503 119.348 6.155 RESID 117 (L): HA 4.245 4.245 3.961 0.284 RESID 117 (L): C 178.445 178.445 178.882 -0.437 RESID 117 (L): CA 58.200 58.200 57.574 0.626 RESID 117 (L): CB 40.089 40.089 41.150 -1.061 RESID 117 (L): H 8.157 8.157 7.551 0.606 RESID 118 (K): N 119.052 119.052 119.480 -0.428 RESID 118 (K): HA 3.805 3.805 3.960 -0.155 RESID 118 (K): C 178.251 178.251 179.312 -1.061 RESID 118 (K): CA 60.526 60.526 59.996 0.530 RESID 118 (K): CB 32.128 32.128 32.138 -0.010 RESID 118 (K): H 7.400 7.400 7.524 -0.124 RESID 119 (R): N 117.999 117.999 119.234 -1.235 RESID 119 (R): HA 4.220 4.220 4.306 -0.086 RESID 119 (R): C 180.441 180.441 178.985 1.456 RESID 119 (R): CA 59.817 59.817 59.595 0.222 RESID 119 (R): CB 30.085 30.085 30.164 -0.079 RESID 119 (R): H 8.265 8.265 7.998 0.267 RESID 120 (S): N 118.073 118.073 115.197 2.876 RESID 120 (S): HA 4.182 4.182 4.347 -0.165 RESID 120 (S): C 176.215 176.215 176.532 -0.317 RESID 120 (S): CA 62.817 62.817 61.583 1.234 RESID 120 (S): CB 63.550 63.550 62.993 0.557 RESID 120 (S): H 8.633 8.633 7.910 0.723 RESID 121 (L): N 125.029 125.029 123.202 1.827 RESID 121 (L): HA 4.219 4.219 4.057 0.162 RESID 121 (L): C 179.679 179.679 178.168 1.511 RESID 121 (L): CA 58.849 58.849 57.401 1.448 RESID 121 (L): CB 40.774 40.774 40.793 -0.019 RESID 121 (L): H 8.313 8.313 8.050 0.263 RESID 122 (W): N 120.217 120.217 118.911 1.306 RESID 122 (W): HA 4.340 4.340 4.363 -0.023 RESID 122 (W): C 177.527 177.527 178.992 -1.465 RESID 122 (W): CA 61.758 61.758 60.639 1.119 RESID 122 (W): CB 29.648 29.648 29.080 0.568 RESID 122 (W): H 7.928 7.928 7.989 -0.062 RESID 123 (C): N 119.669 119.669 119.875 -0.206 RESID 123 (C): HA 4.207 4.207 4.199 0.008 RESID 123 (C): C 177.057 177.057 177.133 -0.076 RESID 123 (C): CA 62.600 62.600 61.278 1.322 RESID 123 (C): CB 25.899 25.899 26.533 -0.634 RESID 123 (C): H 8.273 8.273 8.297 -0.024 RESID 124 (C): N 116.898 116.898 121.557 -4.659 RESID 124 (C): HA 3.848 3.848 4.171 -0.323 RESID 124 (C): C 175.759 175.759 177.259 -1.500 RESID 124 (C): CA 65.653 65.653 63.560 2.093 RESID 124 (C): CB 27.517 27.517 27.152 0.365 RESID 124 (C): H 8.122 8.122 8.389 -0.267 RESID 125 (I): N 120.498 120.498 120.679 -0.181 RESID 125 (I): HA 3.588 3.588 3.632 -0.044 RESID 125 (I): C 179.337 179.337 177.452 1.885 RESID 125 (I): CA 67.594 67.594 65.920 1.674 RESID 125 (I): CB 37.679 37.679 37.475 0.204 RESID 125 (I): H 8.092 8.092 8.181 -0.089 RESID 126 (D): N 125.084 125.084 120.398 4.686 RESID 126 (D): HA 4.617 4.617 4.387 0.230 RESID 126 (D): C 178.299 178.299 178.868 -0.569 RESID 126 (D): CA 59.004 59.004 57.425 1.579 RESID 126 (D): CB 40.296 40.296 40.086 0.210 RESID 126 (D): H 9.049 9.049 8.275 0.774 RESID 127 (L): N 122.591 122.591 121.316 1.275 RESID 127 (L): HA 3.867 3.867 4.039 -0.172 RESID 127 (L): C 179.655 179.655 177.756 1.899 RESID 127 (L): CA 58.661 58.661 57.995 0.666 RESID 127 (L): CB 42.194 42.194 41.831 0.363 RESID 127 (L): H 8.888 8.888 7.840 1.048 RESID 128 (F): N 117.498 117.498 119.164 -1.666 RESID 128 (F): HA 4.322 4.322 4.080 0.242 RESID 128 (F): C 178.533 178.533 177.023 1.510 RESID 128 (F): CA 60.932 60.932 61.857 -0.925 RESID 128 (F): CB 39.053 39.053 39.263 -0.210 RESID 128 (F): H 8.947 8.947 8.102 0.845 RESID 129 (S): N 115.398 115.398 115.821 -0.423 RESID 129 (S): HA 4.046 4.046 4.063 -0.017 RESID 129 (S): C 175.168 175.168 175.933 -0.765 RESID 129 (S): CA 63.015 63.015 61.060 1.955 RESID 129 (S): H 8.578 8.578 9.015 -0.437 RESID 130 (C): N 125.556 125.556 120.788 4.768 RESID 130 (C): HA 4.109 4.109 4.220 -0.111 RESID 130 (C): C 175.294 175.294 176.962 -1.668 RESID 130 (C): CA 61.438 61.438 62.501 -1.063 RESID 130 (C): CB 27.050 27.050 26.949 0.101 RESID 130 (C): H 8.289 8.289 8.372 -0.083 RESID 131 (I): N 120.232 120.232 120.898 -0.666 RESID 131 (I): HA 4.033 4.033 3.747 0.286 RESID 131 (I): C 177.297 177.297 178.324 -1.027 RESID 131 (I): CA 64.652 64.652 65.491 -0.839 RESID 131 (I): CB 39.102 39.102 37.757 1.345 RESID 131 (I): H 7.943 7.943 7.571 0.372 RESID 132 (L): N 116.422 116.422 120.560 -4.138 RESID 132 (L): HA 3.845 3.845 3.812 0.033 RESID 132 (L): C 177.816 177.816 178.347 -0.531 RESID 132 (L): CA 57.078 57.078 57.909 -0.831 RESID 132 (L): CB 42.213 42.213 41.597 0.616 RESID 132 (L): H 7.846 7.846 7.764 0.082 RESID 133 (H): N 116.929 116.929 117.650 -0.721 RESID 133 (H): HA 4.139 4.139 4.030 0.109 RESID 133 (H): C 178.669 178.669 177.530 1.139 RESID 133 (H): CA 59.736 59.736 58.827 0.909 RESID 133 (H): CB 33.152 33.152 30.017 3.135 RESID 133 (H): H 7.822 7.822 7.598 0.224 RESID 134 (L): N 116.898 116.898 118.562 -1.664 RESID 134 (L): HA 3.733 3.733 3.795 -0.062 RESID 134 (L): C 179.402 179.402 178.912 0.490 RESID 134 (L): CA 57.227 57.227 57.236 -0.009 RESID 134 (L): CB 39.539 39.539 41.355 -1.817 RESID 134 (L): H 8.688 8.688 7.489 1.199 RESID 135 (W): N 115.602 115.602 116.341 -0.739 RESID 135 (W): HA 5.008 5.008 4.703 0.305 RESID 135 (W): C 175.022 175.022 178.089 -3.067 RESID 135 (W): CA 59.426 59.426 56.765 2.661 RESID 135 (W): CB 27.085 27.085 28.558 -1.473 RESID 135 (W): H 7.638 7.638 7.552 0.086 RESID 136 (K): N 119.721 119.721 123.251 -3.530 RESID 136 (K): HA 3.816 3.816 4.052 -0.236 RESID 136 (K): C 178.279 178.279 178.397 -0.118 RESID 136 (K): CA 60.193 60.193 59.298 0.895 RESID 136 (K): CB 33.057 33.057 31.808 1.248 RESID 136 (K): H 6.538 6.538 8.358 -1.820 RESID 137 (E): N 115.407 115.407 116.480 -1.073 RESID 137 (E): HA 4.167 4.167 4.165 0.002 RESID 137 (E): C 176.700 176.700 177.305 -0.605 RESID 137 (E): CA 57.850 57.850 58.706 -0.856 RESID 137 (E): CB 29.160 29.160 29.120 0.040 RESID 137 (E): H 8.596 8.596 8.250 0.346 RESID 138 (N): N 116.669 116.669 116.497 0.172 RESID 138 (N): HA 4.906 4.906 4.810 0.096 RESID 138 (N): C 173.481 173.481 174.883 -1.402 RESID 138 (N): CA 52.814 52.814 53.792 -0.978 RESID 138 (N): CB 40.837 40.837 39.431 1.406 RESID 138 (N): H 8.343 8.343 8.250 0.093 RESID 139 (I): N 120.703 120.703 120.515 0.188 RESID 139 (I): HA 4.344 4.344 4.290 0.054 RESID 139 (I): C 175.241 175.241 175.578 -0.337 RESID 139 (I): CA 60.792 60.792 58.702 2.090 RESID 139 (I): CB 40.274 40.274 38.546 1.728 RESID 139 (I): H 7.167 7.167 7.616 -0.449 RESID 140 (S): N 123.284 123.284 120.625 2.659 RESID 140 (S): HA 4.345 4.345 4.557 -0.212 RESID 140 (S): CA 58.095 58.095 57.548 0.547 RESID 140 (S): CB 65.370 65.370 65.163 0.207 RESID 140 (S): H 8.727 8.727 8.494 0.233 RESID 142 (T): N 113.868 113.868 115.128 -1.260 RESID 142 (T): HA 3.976 3.976 4.124 -0.148 RESID 142 (T): C 177.559 177.559 176.749 0.810 RESID 142 (T): CA 66.007 66.007 65.950 0.057 RESID 142 (T): CB 68.530 68.530 68.352 0.178 RESID 142 (T): H 8.243 8.243 8.081 0.162 RESID 143 (S): N 120.786 120.786 119.114 1.672 RESID 143 (S): C 175.844 175.844 176.510 -0.666 RESID 143 (S): CA 62.102 62.102 62.003 0.099 RESID 143 (S): CB 63.086 63.086 62.963 0.123 RESID 143 (S): H 7.915 7.915 8.464 -0.549 RESID 144 (T): N 120.946 120.946 117.886 3.060 RESID 144 (T): HA 4.299 4.299 4.023 0.276 RESID 144 (T): C 175.874 175.874 176.080 -0.206 RESID 144 (T): CA 67.487 67.487 66.910 0.577 RESID 144 (T): CB 68.485 68.485 68.669 -0.184 RESID 144 (T): H 8.746 8.746 8.623 0.123 RESID 145 (N): N 120.069 120.069 119.768 0.301 RESID 145 (N): HA 4.308 4.308 4.445 -0.137 RESID 145 (N): C 177.917 177.917 177.713 0.204 RESID 145 (N): CA 56.337 56.337 56.773 -0.436 RESID 145 (N): CB 38.100 38.100 38.589 -0.489 RESID 145 (N): H 7.940 7.940 7.838 0.102 RESID 146 (S): N 116.905 116.905 117.100 -0.195 RESID 146 (S): HA 3.936 3.936 4.154 -0.218 RESID 146 (S): C 176.963 176.963 176.741 0.222 RESID 146 (S): CA 61.997 61.997 62.078 -0.080 RESID 146 (S): CB 62.879 62.879 63.212 -0.333 RESID 146 (S): H 7.951 7.951 7.753 0.198 RESID 147 (L): N 123.253 123.253 122.052 1.201 RESID 147 (L): HA 3.875 3.875 4.033 -0.158 RESID 147 (L): C 178.726 178.726 178.850 -0.124 RESID 147 (L): CA 58.580 58.580 58.169 0.411 RESID 147 (L): CB 40.860 40.860 41.663 -0.803 RESID 147 (L): H 8.168 8.168 7.817 0.351 RESID 148 (Q): N 118.212 118.212 118.146 0.066 RESID 148 (Q): HA 3.817 3.817 4.046 -0.229 RESID 148 (Q): C 179.686 179.686 178.399 1.287 RESID 148 (Q): CA 59.243 59.243 58.447 0.796 RESID 148 (Q): CB 27.720 27.720 27.975 -0.255 RESID 148 (Q): H 8.295 8.295 8.879 -0.584 RESID 149 (K): N 120.770 120.770 120.547 0.223 RESID 149 (K): HA 3.901 3.901 3.926 -0.025 RESID 149 (K): C 178.006 178.006 178.858 -0.852 RESID 149 (K): CA 59.532 59.532 59.519 0.013 RESID 149 (K): CB 31.892 31.892 32.356 -0.464 RESID 149 (K): H 7.955 7.955 8.369 -0.414 RESID 150 (R): N 119.244 119.244 118.743 0.501 RESID 150 (R): HA 3.840 3.840 3.949 -0.109 RESID 150 (R): C 178.858 178.858 178.878 -0.020 RESID 150 (R): CA 59.371 59.371 59.182 0.189 RESID 150 (R): CB 28.804 28.804 29.848 -1.044 RESID 150 (R): H 7.020 7.020 7.553 -0.533 RESID 151 (I): N 121.183 121.183 119.918 1.265 RESID 151 (I): HA 3.359 3.359 3.693 -0.334 RESID 151 (I): C 177.327 177.327 177.927 -0.600 RESID 151 (I): CA 67.196 67.196 62.817 4.379 RESID 151 (I): CB 38.272 38.272 36.505 1.767 RESID 151 (I): H 7.574 7.574 7.629 -0.055 RESID 152 (K): N 119.521 119.521 119.818 -0.297 RESID 152 (K): HA 3.773 3.773 3.863 -0.090 RESID 152 (K): C 178.016 178.016 178.974 -0.958 RESID 152 (K): CA 59.830 59.830 60.164 -0.334 RESID 152 (K): CB 31.581 31.581 32.230 -0.649 RESID 152 (K): H 7.629 7.629 8.100 -0.471 RESID 153 (Y): N 120.178 120.178 120.988 -0.810 RESID 153 (Y): HA 4.072 4.072 4.156 -0.084 RESID 153 (Y): C 178.195 178.195 177.791 0.404 RESID 153 (Y): CA 61.316 61.316 61.899 -0.583 RESID 153 (Y): CB 37.273 37.273 38.378 -1.105 RESID 153 (Y): H 8.407 8.407 7.766 0.641 RESID 154 (C): N 117.013 117.013 118.409 -1.396 RESID 154 (C): HA 4.072 4.072 4.186 -0.114 RESID 154 (C): C 176.827 176.827 177.168 -0.341 RESID 154 (C): CA 65.780 65.780 62.945 2.835 RESID 154 (C): CB 28.160 28.160 28.057 0.103 RESID 154 (C): H 8.291 8.291 7.842 0.449 RESID 155 (K): N 118.753 118.753 120.543 -1.790 RESID 155 (K): HA 3.671 3.671 3.850 -0.179 RESID 155 (K): C 179.904 179.904 178.749 1.155 RESID 155 (K): CA 60.484 60.484 59.534 0.950 RESID 155 (K): CB 31.943 31.943 32.268 -0.325 RESID 155 (K): H 7.934 7.934 8.273 -0.339 RESID 156 (I): N 123.873 123.873 120.871 3.002 RESID 156 (I): HA 3.584 3.584 3.613 -0.029 RESID 156 (I): C 179.501 179.501 177.650 1.851 RESID 156 (I): CA 65.240 65.240 65.676 -0.436 RESID 156 (I): CB 37.642 37.642 37.997 -0.355 RESID 156 (I): H 8.314 8.314 8.617 -0.303 RESID 157 (Y): N 121.132 121.132 119.901 1.231 RESID 157 (Y): HA 4.165 4.165 3.975 0.190 RESID 157 (Y): C 178.558 178.558 177.439 1.119 RESID 157 (Y): CA 62.110 62.110 61.956 0.154 RESID 157 (Y): H 8.442 8.442 7.574 0.868 RESID 158 (L): N 120.964 120.964 119.723 1.241 RESID 158 (L): HA 3.912 3.912 3.811 0.101 RESID 158 (L): C 180.130 180.130 178.577 1.553 RESID 158 (L): CA 58.686 58.686 57.768 0.918 RESID 158 (L): CB 41.730 41.730 41.605 0.125 RESID 158 (L): H 8.469 8.469 7.917 0.552 RESID 159 (S): N 116.653 116.653 115.112 1.541 RESID 159 (S): HA 4.246 4.246 4.012 0.234 RESID 159 (S): CA 61.460 61.460 62.363 -0.903 RESID 159 (S): CB 62.849 62.849 62.825 0.024 RESID 159 (S): H 7.758 7.758 8.301 -0.543 RESID 160 (K): CA 57.373 57.373 59.290 -1.917 RESID 160 (K): CB 29.832 29.832 32.064 -2.232 RESID 160 (K): H 8.425 8.425 7.360 1.065 RESID 161 (L): N 121.686 121.686 118.758 2.928 RESID 161 (L): HA 4.163 4.163 3.744 0.419 RESID 161 (L): C 180.224 180.224 179.106 1.118 RESID 161 (L): CA 57.584 57.584 57.262 0.322 RESID 161 (L): CB 41.462 41.462 41.466 -0.004 RESID 161 (L): H 8.323 8.323 7.532 0.791 RESID 162 (A): N 123.102 123.102 120.947 2.155 RESID 162 (A): HA 4.130 4.130 4.068 0.062 RESID 162 (A): C 179.487 179.487 179.113 0.374 RESID 162 (A): CA 54.744 54.744 54.678 0.066 RESID 162 (A): CB 18.403 18.403 18.473 -0.070 RESID 162 (A): H 7.978 7.978 7.585 0.393 RESID 163 (K): N 116.069 116.069 116.347 -0.278 RESID 163 (K): HA 4.223 4.223 4.254 -0.031 RESID 163 (K): C 176.987 176.987 176.589 0.398 RESID 163 (K): CA 56.606 56.606 56.314 0.292 RESID 163 (K): CB 33.206 33.206 32.713 0.493 RESID 163 (K): H 7.697 7.697 7.702 -0.005 RESID 164 (G): N 108.540 108.540 107.012 1.528 RESID 164 (G): C 174.721 174.721 173.859 0.862 RESID 164 (G): CA 45.791 45.791 44.820 0.971 RESID 164 (G): H 7.772 7.772 7.427 0.345 RESID 165 (E): N 119.886 119.886 120.592 -0.706 RESID 165 (E): HA 4.050 4.050 4.340 -0.290 RESID 165 (E): C 176.027 176.027 175.024 1.003 RESID 165 (E): CA 56.853 56.853 55.070 1.783 RESID 165 (E): CB 30.338 30.338 30.954 -0.617 RESID 165 (E): H 8.065 8.065 7.794 0.271 RESID 166 (I): N 117.926 117.926 122.635 -4.709 RESID 166 (I): HA 3.902 3.902 4.004 -0.102 RESID 166 (I): C 174.138 174.138 176.666 -2.528 RESID 166 (I): CA 60.455 60.455 58.611 1.844 RESID 166 (I): CB 40.202 40.202 38.770 1.433 RESID 166 (I): H 7.282 7.282 8.160 -0.878 N HA C CA CB H RESID 3 (S): 1.384 -0.112 0.294 -0.532 0.616 -0.556 RESID 4 (N): 2.154 -0.145 -1.101 -0.176 0.099 -0.231 RESID 5 (A): -0.942 -0.417 -0.425 0.840 -0.755 0.989 RESID 6 (A): -3.910 -0.182 1.097 0.228 -0.072 0.154 RESID 7 (R): 1.903 -0.194 0.526 0.456 -0.778 -0.481 RESID 8 (V): 3.044 -0.475 -0.457 1.187 0.238 0.391 RESID 9 (V): -0.939 -0.391 -0.453 1.072 0.855 0.332 RESID 10 (A): 1.036 -0.136 0.928 -0.108 -0.379 0.004 RESID 11 (T): 2.862 -0.360 -0.531 0.757 -0.134 0.484 RESID 12 (A): 0.745 0.264 0.050 0.480 1.119 0.081 RESID 13 (K): -0.939 ----- 0.902 -0.883 -0.775 0.307 RESID 14 (D): 1.704 -0.125 0.717 0.456 -0.658 -0.027 RESID 15 (F): 1.303 0.127 0.367 0.856 -1.196 -0.818 RESID 16 (D): 2.040 -0.605 0.588 0.846 0.746 0.230 RESID 17 (K): -0.745 -0.101 0.378 0.287 -0.006 0.071 RESID 18 (V): -7.007 0.481 -0.441 -2.248 -0.581 -0.384 RESID 19 (G): 1.451 ----- 0.128 0.076 ----- -0.251 RESID 20 (L): 4.519 -0.377 0.175 -0.798 -0.445 0.042 RESID 21 (G): -2.520 ----- 0.058 -0.418 ----- -0.867 RESID 22 (I): -0.405 0.054 -1.155 -1.697 -1.123 0.567 RESID 23 (I): 0.348 -0.097 0.256 0.933 0.016 -1.077 RESID 24 (G): -4.599 ----- -0.453 0.835 ----- -0.621 RESID 25 (Y): 1.075 -0.046 -0.533 -0.229 -0.304 -0.134 RESID 26 (Y): -3.044 -0.054 1.293 2.225 -1.267 -0.271 RESID 27 (L): 1.493 0.374 ----- 0.436 1.965 0.512 RESID 28 (Q): -0.580 -0.186 -0.864 0.083 1.453 0.282 RESID 29 (L): 2.691 0.239 ----- 1.116 0.796 0.678 RESID 30 (Y): -0.807 ----- -1.432 -1.714 0.814 0.606 RESID 31 (A): -0.653 -0.465 0.189 0.210 -0.142 0.278 RESID 32 (V): -1.777 -0.251 ----- 2.025 -0.230 0.471 RESID 33 (E): -1.175 0.147 0.729 0.541 ----- -0.278 RESID 34 (L): -0.111 -0.182 2.330 0.010 -0.154 0.723 RESID 35 (I): 2.901 0.018 0.047 0.352 0.993 0.663 RESID 36 (L): -3.563 -0.035 -0.049 -1.090 -1.535 0.563 RESID 37 (S): 3.489 -0.350 0.130 1.169 0.284 -0.202 RESID 38 (E): 1.649 0.026 -0.102 -0.104 -0.730 -0.263 RESID 39 (E): 3.251 -0.140 0.878 1.701 -0.265 0.163 RESID 40 (D): -1.237 0.071 -0.956 -1.744 -0.679 -0.033 RESID 41 (R): -2.584 -0.184 0.010 0.274 -0.378 -0.486 RESID 42 (S): 4.784 -0.535 ----- -0.833 1.606 0.291 RESID 43 (Q): ----- 0.015 1.252 0.792 -0.720 ----- RESID 44 (E): 0.478 0.080 1.487 0.712 -0.771 1.078 RESID 45 (M): 3.744 0.153 2.268 -0.697 0.582 -0.131 RESID 46 (T): 5.975 0.083 ----- 1.143 0.940 0.504 RESID 47 (A): ----- -0.011 0.732 0.501 -0.422 0.623 RESID 48 (L): 2.778 0.226 -0.254 0.331 -0.680 0.080 RESID 49 (A): -1.797 -0.210 -0.740 0.310 -0.185 0.066 RESID 50 (T): -2.042 0.069 -1.587 -0.062 0.232 0.058 RESID 51 (E): 0.436 0.044 1.339 0.193 -0.211 0.220 RESID 52 (L): -0.281 0.085 ----- 0.024 0.218 0.577 RESID 53 (L): 0.149 ----- 1.329 ----- ----- 0.585 RESID 54 (D): 1.821 ----- 0.780 ----- ----- 0.004 RESID 55 (T): 3.284 -0.372 ----- 0.725 -0.256 0.261 RESID 56 (I): 1.943 0.137 ----- -0.130 0.537 1.167 RESID 57 (E): ----- ----- ----- ----- 0.075 ----- RESID 58 (A): ----- -0.142 0.465 0.521 -0.456 -0.944 RESID 59 (F): 1.827 0.011 ----- 1.151 0.303 -0.390 RESID 60 (K): ----- 0.330 0.707 0.840 -0.104 ----- RESID 61 (K): 2.013 -0.230 0.784 1.580 0.673 0.185 RESID 62 (E): 0.673 -0.096 0.347 -0.254 -0.223 -0.088 RESID 63 (I): 1.452 -0.213 0.288 -1.399 -1.977 0.332 RESID 64 (G): 0.714 ----- 0.127 -0.175 ----- 0.091 RESID 65 (G): 0.793 ----- -1.259 0.116 ----- -0.364 RESID 66 (E): -0.375 0.029 -0.057 -1.710 0.757 0.443 RESID 67 (S): 2.046 0.001 -1.523 -1.625 0.666 0.130 RESID 68 (E): 2.236 0.066 -1.043 -1.326 1.023 -0.051 RESID 69 (A): 3.292 0.329 0.236 -2.140 1.599 0.100 RESID 70 (E): 2.373 0.010 0.998 0.684 0.363 -0.053 RESID 71 (D): -1.665 0.229 -0.753 -0.961 1.607 -0.568 RESID 72 (S): 1.451 0.197 -0.910 -2.446 0.874 0.111 RESID 73 (D): 1.918 0.153 -1.803 -3.356 1.178 -0.307 RESID 74 (K): 2.871 0.130 -1.163 -2.213 -0.183 0.540 RESID 75 (S): 0.172 0.012 -0.580 -2.089 0.196 0.593 RESID 76 (L): 1.416 0.241 -0.150 -1.773 0.356 0.032 RESID 77 (H): 0.746 0.034 -0.368 -2.053 0.004 0.135 RESID 78 (V): 1.668 0.142 ----- -1.461 -0.082 -0.037 RESID 79 (M): 1.271 0.007 -1.506 -0.688 0.598 0.092 RESID 80 (N): -0.745 -0.400 -0.620 1.008 0.727 -0.511 RESID 81 (T): -3.501 -0.058 -0.737 -0.485 0.590 -0.501 RESID 82 (L): -0.999 -0.051 -0.464 -0.622 0.082 -0.156 RESID 83 (I): 2.121 0.365 -0.815 -0.683 -0.450 0.061 RESID 84 (H): 0.121 0.326 0.066 0.137 0.967 -0.569 RESID 85 (D): 3.051 -0.157 -1.096 0.265 -0.092 0.892 RESID 86 (Q): -3.347 -0.126 1.005 -0.839 0.129 0.196 RESID 87 (E): 1.493 0.217 -0.600 0.058 0.565 0.060 RESID 88 (K): -0.293 -0.341 1.570 0.432 0.195 -0.909 RESID 89 (A): 2.231 -0.440 -1.888 0.659 0.370 0.867 RESID 90 (K): -0.882 0.047 -0.998 -0.594 -2.325 -0.836 RESID 91 (I): 0.389 -0.337 -0.031 -0.779 0.711 -0.744 RESID 92 (Y): 0.351 -0.007 1.197 -0.699 0.269 0.073 RESID 93 (M): 0.563 -0.164 1.576 -1.791 -2.031 -0.431 RESID 94 (L): 3.631 -0.247 -0.594 0.491 0.089 -0.047 RESID 95 (N): 1.041 -0.110 ----- 0.341 -0.556 0.652 RESID 96 (F): ----- 0.422 ----- 0.180 ----- 0.231 RESID 97 (T): 2.310 -0.734 -0.668 2.460 ----- -0.702 RESID 98 (M): -0.952 0.204 0.072 -0.107 -0.769 0.520 RESID 99 (S): -0.594 0.026 -0.138 0.344 -0.547 -0.552 RESID 100 (L): 2.166 -0.047 -0.112 0.746 0.092 -0.944 RESID 101 (Y): 0.839 0.154 -0.402 -0.399 0.667 0.193 RESID 102 (N): 0.207 -0.106 1.227 0.096 0.065 0.558 RESID 103 (E): 0.888 0.087 1.136 0.099 0.203 0.013 RESID 104 (K): 0.377 0.130 -0.579 -2.570 -3.039 0.899 RESID 105 (L): 2.325 0.106 1.975 -0.047 -0.223 0.699 RESID 106 (K): 1.198 0.128 -0.470 -0.324 -0.123 -0.518 RESID 107 (Q): 1.697 -0.146 -0.767 0.041 -1.281 -0.198 RESID 108 (L): 1.330 0.051 0.738 1.011 -0.524 0.236 RESID 109 (K): 1.751 0.054 -0.225 0.115 -0.530 -0.410 RESID 110 (D): 1.012 -0.073 0.806 1.323 0.577 -0.438 RESID 111 (G): 4.278 ----- ----- -0.829 ----- 0.734 RESID 112 (P): ----- 0.388 -0.531 -0.762 2.033 ----- RESID 113 (W): 1.463 0.006 -0.587 0.675 -3.098 0.168 RESID 114 (D): -0.913 -0.127 ----- -0.537 -1.217 -1.383 RESID 115 (V): 0.550 -0.012 0.368 -0.273 -0.454 -0.231 RESID 116 (M): 1.823 0.103 0.928 -1.259 -1.573 -0.521 RESID 117 (L): 6.155 0.284 -0.437 0.626 -1.061 0.606 RESID 118 (K): -0.428 -0.155 -1.061 0.530 -0.010 -0.124 RESID 119 (R): -1.235 -0.086 1.456 0.222 -0.079 0.267 RESID 120 (S): 2.876 -0.165 -0.317 1.234 0.557 0.723 RESID 121 (L): 1.827 0.162 1.511 1.448 -0.019 0.263 RESID 122 (W): 1.306 -0.023 -1.465 1.119 0.568 -0.062 RESID 123 (C): -0.206 0.008 -0.076 1.322 -0.634 -0.024 RESID 124 (C): -4.659 -0.323 -1.500 2.093 0.365 -0.267 RESID 125 (I): -0.181 -0.044 1.885 1.674 0.204 -0.089 RESID 126 (D): 4.686 0.230 -0.569 1.579 0.210 0.774 RESID 127 (L): 1.275 -0.172 1.899 0.666 0.363 1.048 RESID 128 (F): -1.666 0.242 1.510 -0.925 -0.210 0.845 RESID 129 (S): -0.423 -0.017 -0.765 1.955 ----- -0.437 RESID 130 (C): 4.768 -0.111 -1.668 -1.063 0.101 -0.083 RESID 131 (I): -0.666 0.286 -1.027 -0.839 1.345 0.372 RESID 132 (L): -4.138 0.033 -0.531 -0.831 0.616 0.082 RESID 133 (H): -0.721 0.109 1.139 0.909 3.135 0.224 RESID 134 (L): -1.664 -0.062 0.490 -0.009 -1.817 1.199 RESID 135 (W): -0.739 0.305 -3.067 2.661 -1.473 0.086 RESID 136 (K): -3.530 -0.236 -0.118 0.895 1.248 -1.820 RESID 137 (E): -1.073 0.002 -0.605 -0.856 0.040 0.346 RESID 138 (N): 0.172 0.096 -1.402 -0.978 1.406 0.093 RESID 139 (I): 0.188 0.054 -0.337 2.090 1.728 -0.449 RESID 140 (S): 2.659 -0.212 ----- 0.547 0.207 0.233 RESID 142 (T): -1.260 -0.148 0.810 0.057 0.178 0.162 RESID 143 (S): 1.672 ----- -0.666 0.099 0.123 -0.549 RESID 144 (T): 3.060 0.276 -0.206 0.577 -0.184 0.123 RESID 145 (N): 0.301 -0.137 0.204 -0.436 -0.489 0.102 RESID 146 (S): -0.195 -0.218 0.222 -0.080 -0.333 0.198 RESID 147 (L): 1.201 -0.158 -0.124 0.411 -0.803 0.351 RESID 148 (Q): 0.066 -0.229 1.287 0.796 -0.255 -0.584 RESID 149 (K): 0.223 -0.025 -0.852 0.013 -0.464 -0.414 RESID 150 (R): 0.501 -0.109 -0.020 0.189 -1.044 -0.533 RESID 151 (I): 1.265 -0.334 -0.600 4.379 1.767 -0.055 RESID 152 (K): -0.297 -0.090 -0.958 -0.334 -0.649 -0.471 RESID 153 (Y): -0.810 -0.084 0.404 -0.583 -1.105 0.641 RESID 154 (C): -1.396 -0.114 -0.341 2.835 0.103 0.449 RESID 155 (K): -1.790 -0.179 1.155 0.950 -0.325 -0.339 RESID 156 (I): 3.002 -0.029 1.851 -0.436 -0.355 -0.303 RESID 157 (Y): 1.231 0.190 1.119 0.154 ----- 0.868 RESID 158 (L): 1.241 0.101 1.553 0.918 0.125 0.552 RESID 159 (S): 1.541 0.234 ----- -0.903 0.024 -0.543 RESID 160 (K): ----- ----- ----- -1.917 -2.232 1.065 RESID 161 (L): 2.928 0.419 1.118 0.322 -0.004 0.791 RESID 162 (A): 2.155 0.062 0.374 0.066 -0.070 0.393 RESID 163 (K): -0.278 -0.031 0.398 0.292 0.493 -0.005 RESID 164 (G): 1.528 ----- 0.862 0.971 ----- 0.345 RESID 165 (E): -0.706 -0.290 1.003 1.783 -0.617 0.271 RESID 166 (I): -4.709 -0.102 -2.528 1.844 1.433 -0.878 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 156 Average Difference: -0.594 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 150 Average Difference: 0.030 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 146 Average Difference: -0.034 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 161 Average Difference: -0.090 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 150 Average Difference: 0.016 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 160 Average Difference: -0.053 +/- 0.523 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.730 -0.919 RESID 2 (A): HA 4.023 4.023 4.133 -0.110 RESID 2 (A): C 179.915 179.915 179.651 0.264 RESID 2 (A): CA 55.117 55.117 55.390 -0.273 RESID 2 (A): CB 18.539 18.539 18.425 0.114 RESID 2 (A): H 8.509 8.509 8.482 0.027 RESID 3 (S): N 115.308 115.308 114.629 0.679 RESID 3 (S): HA 4.097 4.097 4.115 -0.018 RESID 3 (S): C 176.706 176.706 176.524 0.182 RESID 3 (S): CA 60.665 60.665 61.800 -1.135 RESID 3 (S): CB 62.710 62.710 62.438 0.272 RESID 3 (S): H 7.996 7.996 8.818 -0.822 RESID 4 (N): N 122.688 122.688 120.822 1.866 RESID 4 (N): HA 4.304 4.304 4.440 -0.136 RESID 4 (N): C 176.258 176.258 177.122 -0.864 RESID 4 (N): CA 55.701 55.701 56.461 -0.760 RESID 4 (N): CB 38.177 38.177 38.081 0.096 RESID 4 (N): H 8.075 8.075 8.119 -0.044 RESID 5 (A): N 121.900 121.900 122.330 -0.430 RESID 5 (A): HA 3.575 3.575 4.147 -0.572 RESID 5 (A): C 178.475 178.475 179.191 -0.716 RESID 5 (A): CA 55.833 55.833 54.907 0.925 RESID 5 (A): CB 17.615 17.615 18.166 -0.551 RESID 5 (A): H 8.659 8.659 7.732 0.927 RESID 6 (A): N 117.768 117.768 121.751 -3.983 RESID 6 (A): HA 3.787 3.787 3.984 -0.197 RESID 6 (A): C 180.494 180.494 179.457 1.037 RESID 6 (A): CA 55.350 55.350 55.081 0.269 RESID 6 (A): CB 17.902 17.902 18.220 -0.318 RESID 6 (A): H 7.864 7.864 7.780 0.084 RESID 7 (R): N 121.173 121.173 119.130 2.043 RESID 7 (R): HA 3.903 3.903 4.109 -0.206 RESID 7 (R): C 179.189 179.189 178.571 0.618 RESID 7 (R): CA 59.312 59.312 58.422 0.890 RESID 7 (R): CB 29.222 29.222 29.700 -0.478 RESID 7 (R): H 7.514 7.514 8.006 -0.492 RESID 8 (V): N 122.979 122.979 120.163 2.816 RESID 8 (V): HA 3.253 3.253 3.737 -0.484 RESID 8 (V): C 177.821 177.821 177.984 -0.163 RESID 8 (V): CA 67.772 67.772 66.925 0.847 RESID 8 (V): CB 31.441 31.441 31.248 0.193 RESID 8 (V): H 8.101 8.101 7.781 0.320 RESID 9 (V): N 119.801 119.801 120.355 -0.554 RESID 9 (V): HA 3.266 3.266 3.590 -0.324 RESID 9 (V): C 177.373 177.373 177.908 -0.535 RESID 9 (V): CA 67.484 67.484 67.140 0.344 RESID 9 (V): CB 31.625 31.625 30.861 0.764 RESID 9 (V): H 8.362 8.362 8.069 0.293 RESID 10 (A): N 122.360 122.360 122.027 0.333 RESID 10 (A): HA 3.936 3.936 4.073 -0.137 RESID 10 (A): C 180.762 180.762 179.660 1.102 RESID 10 (A): CA 55.444 55.444 55.469 -0.025 RESID 10 (A): CB 17.737 17.737 18.243 -0.506 RESID 10 (A): H 7.776 7.776 7.859 -0.083 RESID 11 (T): N 117.376 117.376 114.753 2.623 RESID 11 (T): HA 3.816 3.816 4.089 -0.273 RESID 11 (T): C 175.775 175.775 176.410 -0.635 RESID 11 (T): CA 66.509 66.509 66.508 0.001 RESID 11 (T): CB 68.588 68.588 68.834 -0.246 RESID 11 (T): H 8.180 8.180 8.310 -0.130 RESID 12 (A): N 125.308 125.308 124.114 1.194 RESID 12 (A): HA 3.997 3.997 3.781 0.216 RESID 12 (A): C 179.399 179.399 179.328 0.071 RESID 12 (A): CA 56.076 56.076 55.481 0.595 RESID 12 (A): CB 19.244 19.244 18.235 1.009 RESID 12 (A): H 8.671 8.671 8.567 0.104 RESID 13 (K): N 116.977 116.977 118.475 -1.498 RESID 13 (K): C 179.646 179.646 178.698 0.948 RESID 13 (K): CA 58.921 58.921 59.776 -0.855 RESID 13 (K): CB 31.443 31.443 32.151 -0.708 RESID 13 (K): H 8.061 8.061 7.674 0.387 RESID 14 (D): N 121.988 121.988 120.078 1.910 RESID 14 (D): HA 4.353 4.353 4.451 -0.098 RESID 14 (D): C 179.446 179.446 178.628 0.818 RESID 14 (D): CA 57.509 57.509 57.021 0.488 RESID 14 (D): CB 40.001 40.001 40.574 -0.573 RESID 14 (D): H 7.669 7.669 7.699 -0.030 RESID 15 (F): N 119.588 119.588 118.203 1.385 RESID 15 (F): HA 4.344 4.344 4.199 0.145 RESID 15 (F): C 178.373 178.373 177.980 0.393 RESID 15 (F): CA 62.237 62.237 61.566 0.671 RESID 15 (F): CB 37.496 37.496 38.727 -1.232 RESID 15 (F): H 7.913 7.913 8.090 -0.177 RESID 16 (D): N 121.705 121.705 119.894 1.811 RESID 16 (D): HA 3.995 3.995 4.441 -0.446 RESID 16 (D): C 180.071 180.071 179.436 0.635 RESID 16 (D): CA 58.149 58.149 57.171 0.978 RESID 16 (D): CB 41.487 41.487 40.650 0.837 RESID 16 (D): H 8.324 8.324 8.001 0.323 RESID 17 (K): N 118.825 118.825 119.542 -0.717 RESID 17 (K): HA 4.037 4.037 4.105 -0.068 RESID 17 (K): C 178.407 178.407 177.989 0.418 RESID 17 (K): CA 59.061 59.061 58.835 0.226 RESID 17 (K): CB 32.584 32.584 32.586 -0.002 RESID 17 (K): H 7.834 7.834 7.740 0.094 RESID 18 (V): N 110.562 110.562 116.928 -6.366 RESID 18 (V): HA 4.516 4.516 4.008 0.508 RESID 18 (V): C 176.144 176.144 176.456 -0.312 RESID 18 (V): CA 60.874 60.874 63.369 -2.495 RESID 18 (V): CB 31.160 31.160 32.122 -0.962 RESID 18 (V): H 7.185 7.185 7.534 -0.349 RESID 19 (G): N 109.272 109.272 106.982 2.290 RESID 19 (G): C 175.043 175.043 174.991 0.052 RESID 19 (G): CA 45.831 45.831 45.396 0.435 RESID 19 (G): H 7.723 7.723 7.674 0.049 RESID 20 (L): N 125.428 125.428 122.580 2.848 RESID 20 (L): HA 4.320 4.320 4.678 -0.358 RESID 20 (L): C 177.949 177.949 177.192 0.757 RESID 20 (L): CA 52.804 52.804 53.332 -0.528 RESID 20 (L): CB 39.917 39.917 39.001 0.916 RESID 20 (L): H 8.083 8.083 8.048 0.035 RESID 21 (G): N 107.804 107.804 109.978 -2.174 RESID 21 (G): C 176.278 176.278 175.983 0.295 RESID 21 (G): CA 47.294 47.294 47.345 -0.051 RESID 21 (G): H 7.982 7.982 7.927 0.055 RESID 22 (I): N 121.319 121.319 122.239 -0.920 RESID 22 (I): HA 3.910 3.910 3.700 0.210 RESID 22 (I): C 176.604 176.604 177.864 -1.260 RESID 22 (I): CA 61.446 61.446 63.111 -1.665 RESID 22 (I): CB 35.566 35.566 36.697 -1.131 RESID 22 (I): H 8.478 8.478 7.863 0.615 RESID 23 (I): N 120.377 120.377 119.593 0.784 RESID 23 (I): HA 3.713 3.713 3.792 -0.079 RESID 23 (I): C 178.581 178.581 178.250 0.331 RESID 23 (I): CA 64.246 64.246 63.227 1.019 RESID 23 (I): CB 36.199 36.199 36.145 0.054 RESID 23 (I): H 6.869 6.869 7.652 -0.783 RESID 24 (G): N 103.449 103.449 108.468 -5.019 RESID 24 (G): C 175.308 175.308 175.783 -0.475 RESID 24 (G): CA 47.943 47.943 47.185 0.757 RESID 24 (G): H 7.488 7.488 7.769 -0.281 RESID 25 (Y): N 124.685 124.685 124.442 0.243 RESID 25 (Y): HA 3.666 3.666 4.124 -0.458 RESID 25 (Y): C 176.208 176.208 177.386 -1.178 RESID 25 (Y): CA 61.371 61.371 61.396 -0.025 RESID 25 (Y): CB 38.267 38.267 38.509 -0.242 RESID 25 (Y): H 7.931 7.931 8.255 -0.324 RESID 26 (Y): N 117.001 117.001 119.745 -2.744 RESID 26 (Y): HA 3.941 3.941 4.049 -0.108 RESID 26 (Y): C 178.753 178.753 177.533 1.220 RESID 26 (Y): CA 64.260 64.260 62.023 2.237 RESID 26 (Y): CB 37.521 37.521 38.971 -1.450 RESID 26 (Y): H 7.693 7.693 7.943 -0.250 RESID 27 (L): N 118.657 118.657 118.564 0.093 RESID 27 (L): HA 4.311 4.311 4.102 0.209 RESID 27 (L): CA 58.297 58.297 57.981 0.316 RESID 27 (L): CB 42.723 42.723 41.196 1.527 RESID 27 (L): H 8.339 8.339 8.445 -0.106 RESID 28 (Q): N 118.593 118.593 118.752 -0.159 RESID 28 (Q): HA 3.651 3.651 3.808 -0.157 RESID 28 (Q): C 177.282 177.282 178.496 -1.214 RESID 28 (Q): CA 58.829 58.829 59.227 -0.398 RESID 28 (Q): CB 29.648 29.648 28.641 1.007 RESID 28 (Q): H 7.970 7.970 8.260 -0.290 RESID 29 (L): N 122.111 122.111 119.718 2.393 RESID 29 (L): HA 3.944 3.944 3.746 0.198 RESID 29 (L): CA 58.666 58.666 57.602 1.063 RESID 29 (L): CB 42.008 42.008 41.353 0.654 RESID 29 (L): H 7.979 7.979 7.448 0.531 RESID 30 (Y): N 119.283 119.283 120.096 -0.813 RESID 30 (Y): C 175.775 175.775 177.232 -1.457 RESID 30 (Y): CA 59.094 59.094 60.833 -1.739 RESID 30 (Y): CB 39.073 39.073 38.369 0.704 RESID 30 (Y): H 8.093 8.093 7.582 0.511 RESID 31 (A): N 121.327 121.327 122.095 -0.768 RESID 31 (A): HA 3.368 3.368 3.867 -0.499 RESID 31 (A): C 178.955 178.955 178.708 0.247 RESID 31 (A): CA 55.547 55.547 55.350 0.197 RESID 31 (A): CB 17.963 17.963 18.286 -0.323 RESID 31 (A): H 8.394 8.394 8.265 0.129 RESID 32 (V): N 116.757 116.757 118.450 -1.693 RESID 32 (V): HA 3.260 3.260 3.545 -0.285 RESID 32 (V): CA 67.662 67.662 65.658 2.004 RESID 32 (V): CB 30.971 30.971 31.637 -0.666 RESID 32 (V): H 8.020 8.020 7.595 0.425 RESID 33 (E): N 118.775 118.775 119.702 -0.927 RESID 33 (E): HA 3.989 3.989 3.789 0.200 RESID 33 (E): C 179.746 179.746 178.923 0.823 RESID 33 (E): CA 60.003 60.003 59.387 0.616 RESID 33 (E): H 7.358 7.358 7.556 -0.198 RESID 34 (L): N 120.632 120.632 121.774 -1.142 RESID 34 (L): HA 3.649 3.649 3.892 -0.243 RESID 34 (L): C 180.336 180.336 178.723 1.613 RESID 34 (L): CA 57.675 57.675 57.692 -0.017 RESID 34 (L): CB 41.588 41.588 41.795 -0.207 RESID 34 (L): H 8.390 8.390 7.809 0.581 RESID 35 (I): N 121.240 121.240 118.222 3.018 RESID 35 (I): HA 3.542 3.542 3.674 -0.132 RESID 35 (I): C 178.604 178.604 177.599 1.005 RESID 35 (I): CA 65.547 65.547 64.841 0.706 RESID 35 (I): CB 38.731 38.731 37.907 0.824 RESID 35 (I): H 8.129 8.129 7.495 0.634 RESID 36 (L): N 115.637 115.637 116.962 -1.325 RESID 36 (L): HA 4.008 4.008 4.091 -0.083 RESID 36 (L): C 178.001 178.001 178.424 -0.423 RESID 36 (L): CA 56.076 56.076 56.809 -0.732 RESID 36 (L): CB 39.934 39.934 41.987 -2.053 RESID 36 (L): H 8.416 8.416 7.751 0.665 RESID 37 (S): N 114.106 114.106 112.319 1.787 RESID 37 (S): HA 3.991 3.991 4.223 -0.232 RESID 37 (S): C 173.997 173.997 175.223 -1.226 RESID 37 (S): CA 60.311 60.311 59.664 0.647 RESID 37 (S): CB 63.746 63.746 63.704 0.042 RESID 37 (S): H 7.517 7.517 7.818 -0.301 RESID 38 (E): N 123.003 123.003 122.393 0.610 RESID 38 (E): HA 4.369 4.369 4.232 0.137 RESID 38 (E): C 175.780 175.780 175.994 -0.214 RESID 38 (E): CA 55.365 55.365 55.965 -0.599 RESID 38 (E): CB 30.293 30.293 30.948 -0.655 RESID 38 (E): H 7.151 7.151 7.605 -0.454 RESID 39 (E): N 126.166 126.166 121.938 4.228 RESID 39 (E): HA 4.009 4.009 4.166 -0.157 RESID 39 (E): C 176.652 176.652 175.764 0.888 RESID 39 (E): CA 58.198 58.198 56.140 2.058 RESID 39 (E): CB 30.035 30.035 30.360 -0.325 RESID 39 (E): H 8.587 8.587 8.346 0.241 RESID 40 (D): N 120.047 120.047 120.227 -0.180 RESID 40 (D): HA 4.550 4.550 4.415 0.135 RESID 40 (D): C 175.035 175.035 175.959 -0.924 RESID 40 (D): CA 53.368 53.368 54.916 -1.548 RESID 40 (D): CB 40.023 40.023 40.791 -0.768 RESID 40 (D): H 8.504 8.504 8.458 0.046 RESID 41 (R): N 120.671 120.671 121.976 -1.305 RESID 41 (R): HA 4.389 4.389 4.642 -0.253 RESID 41 (R): C 175.755 175.755 176.105 -0.350 RESID 41 (R): CA 55.008 55.008 54.718 0.290 RESID 41 (R): CB 31.549 31.549 32.681 -1.132 RESID 41 (R): H 7.672 7.672 8.140 -0.468 RESID 42 (S): N 120.330 120.330 115.562 4.768 RESID 42 (S): HA 3.837 3.837 4.346 -0.509 RESID 42 (S): CA 57.326 57.326 58.389 -1.063 RESID 42 (S): CB 65.762 65.762 64.248 1.514 RESID 42 (S): H 8.544 8.544 8.549 -0.005 RESID 43 (Q): HA 3.989 3.989 4.010 -0.021 RESID 43 (Q): C 178.907 178.907 178.177 0.730 RESID 43 (Q): CA 59.370 59.370 58.234 1.136 RESID 43 (Q): CB 27.963 27.963 28.050 -0.088 RESID 44 (E): N 120.328 120.328 120.429 -0.101 RESID 44 (E): HA 4.013 4.013 3.961 0.052 RESID 44 (E): C 179.824 179.824 178.776 1.048 RESID 44 (E): CA 60.045 60.045 59.308 0.737 RESID 44 (E): CB 28.648 28.648 29.294 -0.646 RESID 44 (E): H 8.938 8.938 7.673 1.265 RESID 45 (M): N 121.030 121.030 117.040 3.990 RESID 45 (M): HA 4.412 4.412 4.264 0.148 RESID 45 (M): C 180.357 180.357 178.275 2.082 RESID 45 (M): CA 57.209 57.209 58.686 -1.477 RESID 45 (M): CB 32.436 32.436 32.141 0.295 RESID 45 (M): H 7.756 7.756 7.749 0.007 RESID 46 (T): N 120.008 120.008 116.874 3.134 RESID 46 (T): HA 4.071 4.071 3.881 0.190 RESID 46 (T): CA 67.096 67.096 67.135 -0.039 RESID 46 (T): CB 68.954 68.954 68.481 0.473 RESID 46 (T): H 8.187 8.187 7.286 0.901 RESID 47 (A): HA 4.109 4.109 4.127 -0.018 RESID 47 (A): C 180.118 180.118 179.263 0.855 RESID 47 (A): CA 55.339 55.339 54.944 0.395 RESID 47 (A): CB 17.832 17.832 18.331 -0.498 RESID 47 (A): H 8.238 8.238 8.115 0.123 RESID 48 (L): N 122.093 122.093 120.713 1.380 RESID 48 (L): HA 4.263 4.263 4.057 0.206 RESID 48 (L): C 179.103 179.103 178.623 0.480 RESID 48 (L): CA 57.740 57.740 57.516 0.225 RESID 48 (L): CB 40.796 40.796 41.712 -0.916 RESID 48 (L): H 7.778 7.778 7.585 0.193 RESID 49 (A): N 120.130 120.130 120.490 -0.360 RESID 49 (A): HA 3.721 3.721 3.948 -0.227 RESID 49 (A): C 178.676 178.676 179.409 -0.733 RESID 49 (A): CA 55.721 55.721 55.377 0.344 RESID 49 (A): CB 17.827 17.827 18.051 -0.224 RESID 49 (A): H 8.432 8.432 8.547 -0.115 RESID 50 (T): N 113.333 113.333 115.591 -2.258 RESID 50 (T): HA 3.895 3.895 3.822 0.073 RESID 50 (T): C 174.948 174.948 176.445 -1.497 RESID 50 (T): CA 67.334 67.334 67.995 -0.661 RESID 50 (T): CB 68.864 68.864 68.634 0.230 RESID 50 (T): H 7.857 7.857 7.823 0.034 RESID 51 (E): N 122.698 122.698 122.069 0.629 RESID 51 (E): HA 4.068 4.068 4.012 0.056 RESID 51 (E): C 179.997 179.997 178.541 1.456 RESID 51 (E): CA 59.433 59.433 59.269 0.164 RESID 51 (E): CB 29.517 29.517 29.716 -0.199 RESID 51 (E): H 7.817 7.817 7.602 0.215 RESID 52 (L): N 121.100 121.100 121.202 -0.102 RESID 52 (L): HA 4.129 4.129 4.057 0.072 RESID 52 (L): CA 57.889 57.889 57.769 0.120 RESID 52 (L): CB 41.947 41.947 41.749 0.198 RESID 52 (L): H 8.628 8.628 7.639 0.989 RESID 53 (L): N 119.935 119.935 120.008 -0.073 RESID 53 (L): C 179.671 179.671 178.283 1.388 RESID 53 (L): H 8.303 8.303 7.824 0.479 RESID 54 (D): N 120.339 120.339 118.830 1.509 RESID 54 (D): C 179.106 179.106 178.392 0.714 RESID 54 (D): H 7.901 7.901 7.973 -0.072 RESID 55 (T): N 120.237 120.237 116.967 3.270 RESID 55 (T): HA 3.696 3.696 4.045 -0.349 RESID 55 (T): CA 67.340 67.340 67.425 -0.085 RESID 55 (T): CB 68.151 68.151 68.605 -0.454 RESID 55 (T): H 8.262 8.262 7.659 0.603 RESID 56 (I): N 123.953 123.953 122.724 1.229 RESID 56 (I): HA 3.843 3.843 3.777 0.066 RESID 56 (I): CA 65.894 65.894 65.982 -0.088 RESID 56 (I): CB 38.133 38.133 37.787 0.346 RESID 56 (I): H 8.930 8.930 7.794 1.136 RESID 57 (E): CB 29.581 29.581 29.763 -0.182 RESID 58 (A): HA 4.031 4.031 4.128 -0.097 RESID 58 (A): C 179.875 179.875 179.500 0.375 RESID 58 (A): CA 55.266 55.266 54.848 0.418 RESID 58 (A): CB 17.985 17.985 18.304 -0.319 RESID 58 (A): H 7.764 7.764 8.578 -0.814 RESID 59 (F): N 121.988 121.988 119.999 1.989 RESID 59 (F): HA 4.226 4.226 4.151 0.075 RESID 59 (F): CA 61.439 61.439 60.655 0.784 RESID 59 (F): CB 39.363 39.363 39.029 0.334 RESID 59 (F): H 8.159 8.159 8.436 -0.277 RESID 60 (K): HA 3.541 3.541 3.625 -0.084 RESID 60 (K): C 179.438 179.438 178.765 0.673 RESID 60 (K): CA 60.136 60.136 59.433 0.703 RESID 60 (K): CB 32.058 32.058 32.229 -0.171 RESID 61 (K): N 119.262 119.262 117.438 1.824 RESID 61 (K): HA 3.945 3.945 4.190 -0.245 RESID 61 (K): C 178.730 178.730 177.779 0.951 RESID 61 (K): CA 59.042 59.042 57.141 1.901 RESID 61 (K): CB 32.642 32.642 32.088 0.554 RESID 61 (K): H 7.832 7.832 7.773 0.059 RESID 62 (E): N 120.790 120.790 120.818 -0.028 RESID 62 (E): HA 3.935 3.935 3.987 -0.052 RESID 62 (E): C 178.424 178.424 178.115 0.309 RESID 62 (E): CA 58.714 58.714 58.866 -0.152 RESID 62 (E): CB 29.230 29.230 29.380 -0.150 RESID 62 (E): H 7.982 7.982 7.721 0.261 RESID 63 (I): N 118.463 118.463 116.691 1.772 RESID 63 (I): HA 3.689 3.689 3.781 -0.092 RESID 63 (I): C 177.555 177.555 177.378 0.177 RESID 63 (I): CA 61.499 61.499 63.240 -1.741 RESID 63 (I): CB 36.524 36.524 38.572 -2.048 RESID 63 (I): H 7.732 7.732 7.307 0.425 RESID 64 (G): N 107.973 107.973 107.172 0.801 RESID 64 (G): C 175.271 175.271 174.983 0.288 RESID 64 (G): CA 45.902 45.902 46.187 -0.284 RESID 64 (G): H 7.661 7.661 7.856 -0.195 RESID 65 (G): N 108.464 108.464 107.141 1.323 RESID 65 (G): C 174.800 174.800 175.438 -0.638 RESID 65 (G): CA 45.646 45.646 45.253 0.393 RESID 65 (G): H 7.808 7.808 7.908 -0.100 RESID 66 (E): N 121.162 121.162 121.309 -0.147 RESID 66 (E): HA 4.105 4.105 4.032 0.073 RESID 66 (E): C 177.230 177.230 178.667 -1.437 RESID 66 (E): CA 57.224 57.224 59.287 -2.063 RESID 66 (E): CB 29.992 29.992 29.625 0.367 RESID 66 (E): H 8.203 8.203 7.866 0.337 RESID 67 (S): N 116.468 116.468 114.336 2.132 RESID 67 (S): HA 4.249 4.249 4.200 0.049 RESID 67 (S): C 174.640 174.640 176.062 -1.422 RESID 67 (S): CA 58.930 58.930 60.685 -1.755 RESID 67 (S): CB 63.912 63.912 63.116 0.796 RESID 67 (S): H 8.206 8.206 8.217 -0.011 RESID 68 (E): N 122.400 122.400 121.082 1.318 RESID 68 (E): HA 4.153 4.153 3.968 0.185 RESID 68 (E): C 176.349 176.349 176.742 -0.393 RESID 68 (E): CA 56.823 56.823 58.656 -1.833 RESID 68 (E): CB 29.981 29.981 29.427 0.554 RESID 68 (E): H 8.168 8.168 8.386 -0.218 RESID 69 (A): N 124.342 124.342 119.519 4.823 RESID 69 (A): HA 4.188 4.188 4.172 0.016 RESID 69 (A): C 178.027 178.027 178.242 -0.215 RESID 69 (A): CA 52.558 52.558 53.702 -1.144 RESID 69 (A): CB 19.492 19.492 19.234 0.258 RESID 69 (A): H 7.939 7.939 7.341 0.598 RESID 70 (E): N 121.059 121.059 117.489 3.570 RESID 70 (E): HA 4.114 4.114 4.417 -0.303 RESID 70 (E): C 176.519 176.519 174.826 1.693 RESID 70 (E): CA 57.304 57.304 55.562 1.742 RESID 70 (E): CB 29.827 29.827 31.976 -2.149 RESID 70 (E): H 8.430 8.430 7.741 0.689 RESID 71 (D): N 120.274 120.274 121.166 -0.892 RESID 71 (D): HA 4.532 4.532 4.361 0.171 RESID 71 (D): C 176.369 176.369 177.104 -0.735 RESID 71 (D): CA 54.251 54.251 55.394 -1.143 RESID 71 (D): CB 40.840 40.840 39.684 1.156 RESID 71 (D): H 8.305 8.305 8.867 -0.562 RESID 72 (S): N 116.165 116.165 111.998 4.167 RESID 72 (S): HA 4.241 4.241 4.124 0.117 RESID 72 (S): C 174.567 174.567 175.623 -1.056 RESID 72 (S): CA 59.031 59.031 60.898 -1.867 RESID 72 (S): CB 64.040 64.040 63.558 0.482 RESID 72 (S): H 7.964 7.964 8.518 -0.554 RESID 73 (D): N 122.440 122.440 122.207 0.233 RESID 73 (D): HA 4.534 4.534 4.047 0.487 RESID 73 (D): C 176.882 176.882 177.963 -1.081 RESID 73 (D): CA 54.443 54.443 57.157 -2.714 RESID 73 (D): CB 41.336 41.336 39.836 1.500 RESID 73 (D): H 8.392 8.392 8.553 -0.161 RESID 74 (K): N 123.270 123.270 120.734 2.536 RESID 74 (K): HA 4.093 4.093 4.104 -0.011 RESID 74 (K): C 177.608 177.608 178.462 -0.854 RESID 74 (K): CA 57.465 57.465 60.150 -2.685 RESID 74 (K): CB 32.146 32.146 32.382 -0.236 RESID 74 (K): H 8.317 8.317 8.199 0.118 RESID 75 (S): N 116.557 116.557 115.797 0.760 RESID 75 (S): HA 4.197 4.197 4.198 -0.001 RESID 75 (S): C 175.988 175.988 176.709 -0.721 RESID 75 (S): CA 60.434 60.434 61.657 -1.222 RESID 75 (S): CB 63.172 63.172 62.664 0.508 RESID 75 (S): H 8.387 8.387 7.825 0.562 RESID 76 (L): N 123.910 123.910 122.750 1.160 RESID 76 (L): HA 4.170 4.170 3.924 0.246 RESID 76 (L): C 178.083 178.083 179.228 -1.145 RESID 76 (L): CA 56.492 56.492 57.775 -1.283 RESID 76 (L): CB 41.697 41.697 41.360 0.337 RESID 76 (L): H 8.059 8.059 8.074 -0.015 RESID 77 (H): N 120.620 120.620 118.862 1.758 RESID 77 (H): HA 4.288 4.288 4.329 -0.041 RESID 77 (H): C 177.667 177.667 178.308 -0.641 RESID 77 (H): CA 58.422 58.422 59.130 -0.708 RESID 77 (H): CB 30.264 30.264 29.326 0.938 RESID 77 (H): H 7.936 7.936 8.246 -0.310 RESID 78 (V): N 121.774 121.774 120.213 1.561 RESID 78 (V): HA 3.677 3.677 3.768 -0.091 RESID 78 (V): CA 65.606 65.606 66.128 -0.522 RESID 78 (V): CB 31.864 31.864 31.202 0.662 RESID 78 (V): H 7.916 7.916 7.912 0.004 RESID 79 (M): N 119.660 119.660 118.478 1.182 RESID 79 (M): HA 3.925 3.925 4.016 -0.091 RESID 79 (M): C 177.077 177.077 178.634 -1.557 RESID 79 (M): CA 58.862 58.862 59.764 -0.902 RESID 79 (M): CB 32.852 32.852 32.141 0.711 RESID 79 (M): H 8.149 8.149 8.087 0.062 RESID 80 (N): N 117.337 117.337 117.925 -0.588 RESID 80 (N): HA 4.138 4.138 4.848 -0.710 RESID 80 (N): C 178.133 178.133 178.255 -0.122 RESID 80 (N): CA 57.039 57.039 56.741 0.298 RESID 80 (N): CB 38.996 38.996 38.689 0.307 RESID 80 (N): H 8.202 8.202 8.845 -0.643 RESID 81 (T): N 115.517 115.517 118.317 -2.800 RESID 81 (T): HA 3.896 3.896 4.144 -0.248 RESID 81 (T): C 175.186 175.186 176.203 -1.017 RESID 81 (T): CA 66.221 66.221 67.368 -1.147 RESID 81 (T): CB 69.087 69.087 68.909 0.178 RESID 81 (T): H 7.944 7.944 8.114 -0.170 RESID 82 (L): N 119.074 119.074 120.270 -1.196 RESID 82 (L): HA 3.981 3.981 4.124 -0.143 RESID 82 (L): C 177.583 177.583 177.962 -0.379 RESID 82 (L): CA 56.540 56.540 57.276 -0.736 RESID 82 (L): CB 41.793 41.793 41.822 -0.029 RESID 82 (L): H 7.547 7.547 7.762 -0.215 RESID 83 (I): N 118.085 118.085 115.871 2.214 RESID 83 (I): HA 3.843 3.843 3.483 0.360 RESID 83 (I): C 176.413 176.413 177.350 -0.937 RESID 83 (I): CA 62.727 62.727 63.846 -1.119 RESID 83 (I): CB 37.698 37.698 38.144 -0.446 RESID 83 (I): H 7.409 7.409 7.716 -0.307 RESID 84 (H): N 116.152 116.152 115.723 0.429 RESID 84 (H): HA 4.595 4.595 4.387 0.208 RESID 84 (H): C 175.707 175.707 175.542 0.165 RESID 84 (H): CA 58.628 58.628 58.506 0.122 RESID 84 (H): CB 31.403 31.403 30.572 0.831 RESID 84 (H): H 7.194 7.194 7.710 -0.516 RESID 85 (D): N 122.322 122.322 119.210 3.112 RESID 85 (D): HA 4.534 4.534 4.776 -0.242 RESID 85 (D): C 175.580 175.580 176.547 -0.967 RESID 85 (D): CA 53.345 53.345 53.246 0.099 RESID 85 (D): CB 41.118 41.118 41.492 -0.374 RESID 85 (D): H 8.505 8.505 7.782 0.723 RESID 86 (Q): N 122.783 122.783 127.203 -4.420 RESID 86 (Q): HA 3.963 3.963 4.097 -0.134 RESID 86 (Q): C 178.581 178.581 177.870 0.711 RESID 86 (Q): CA 57.954 57.954 59.217 -1.263 RESID 86 (Q): CB 28.894 28.894 29.244 -0.350 RESID 86 (Q): H 8.803 8.803 8.818 -0.015 RESID 87 (E): N 121.794 121.794 119.604 2.190 RESID 87 (E): HA 4.013 4.013 4.055 -0.042 RESID 87 (E): C 178.290 178.290 178.943 -0.653 RESID 87 (E): CA 59.038 59.038 59.842 -0.804 RESID 87 (E): CB 28.980 28.980 29.271 -0.291 RESID 87 (E): H 8.072 8.072 8.384 -0.312 RESID 88 (K): N 119.345 119.345 118.090 1.255 RESID 88 (K): HA 3.755 3.755 4.138 -0.383 RESID 88 (K): C 180.040 180.040 178.703 1.337 RESID 88 (K): CA 59.411 59.411 58.947 0.465 RESID 88 (K): CB 32.007 32.007 31.707 0.300 RESID 88 (K): H 7.588 7.588 7.972 -0.384 RESID 89 (A): N 123.933 123.933 122.736 1.197 RESID 89 (A): HA 3.739 3.739 4.228 -0.489 RESID 89 (A): C 177.457 177.457 179.583 -2.126 RESID 89 (A): CA 55.970 55.970 55.231 0.739 RESID 89 (A): CB 18.656 18.656 18.302 0.354 RESID 89 (A): H 8.500 8.500 7.424 1.076 RESID 90 (K): N 119.244 119.244 119.973 -0.729 RESID 90 (K): HA 4.044 4.044 3.920 0.124 RESID 90 (K): C 177.774 177.774 178.649 -0.875 RESID 90 (K): CA 59.078 59.078 59.625 -0.547 RESID 90 (K): CB 30.241 30.241 32.478 -2.237 RESID 90 (K): H 6.845 6.845 7.975 -1.130 RESID 91 (I): N 117.718 117.718 117.293 0.425 RESID 91 (I): HA 3.398 3.398 3.644 -0.246 RESID 91 (I): C 177.670 177.670 177.576 0.094 RESID 91 (I): CA 63.998 63.998 64.806 -0.808 RESID 91 (I): CB 37.801 37.801 37.031 0.770 RESID 91 (I): H 7.293 7.293 7.917 -0.624 RESID 92 (Y): N 121.868 121.868 121.422 0.446 RESID 92 (Y): HA 4.123 4.123 4.072 0.051 RESID 92 (Y): C 178.781 178.781 177.567 1.214 RESID 92 (Y): CA 61.642 61.642 62.370 -0.728 RESID 92 (Y): CB 39.221 39.221 38.805 0.416 RESID 92 (Y): H 8.016 8.016 7.844 0.172 RESID 93 (M): N 118.984 118.984 118.290 0.694 RESID 93 (M): HA 3.952 3.952 4.101 -0.149 RESID 93 (M): C 179.925 179.925 178.266 1.659 RESID 93 (M): CA 57.589 57.589 59.372 -1.783 RESID 93 (M): CB 30.752 30.752 32.747 -1.995 RESID 93 (M): H 8.464 8.464 8.608 -0.144 RESID 94 (L): N 125.441 125.441 122.204 3.237 RESID 94 (L): HA 3.870 3.870 4.042 -0.172 RESID 94 (L): C 177.937 177.937 178.649 -0.712 RESID 94 (L): CA 58.761 58.761 58.169 0.593 RESID 94 (L): CB 41.762 41.762 41.599 0.163 RESID 94 (L): H 8.927 8.927 8.924 0.003 RESID 95 (N): N 119.066 119.066 117.577 1.489 RESID 95 (N): HA 4.262 4.262 4.372 -0.110 RESID 95 (N): CA 56.273 56.273 56.036 0.237 RESID 95 (N): CB 37.605 37.605 38.045 -0.440 RESID 95 (N): H 8.691 8.691 8.279 0.412 RESID 96 (F): HA 4.665 4.665 4.279 0.386 RESID 96 (F): CA 62.071 62.071 61.537 0.534 RESID 96 (F): H 8.317 8.317 7.953 0.364 RESID 97 (T): N 118.178 118.178 114.948 3.230 RESID 97 (T): HA 3.338 3.338 3.834 -0.496 RESID 97 (T): C 176.074 176.074 176.609 -0.535 RESID 97 (T): CA 67.986 67.986 66.538 1.448 RESID 97 (T): H 8.214 8.214 8.842 -0.628 RESID 98 (M): N 120.097 120.097 122.223 -2.126 RESID 98 (M): HA 4.403 4.403 4.072 0.331 RESID 98 (M): C 178.696 178.696 177.861 0.835 RESID 98 (M): CA 57.029 57.029 59.501 -2.472 RESID 98 (M): CB 29.898 29.898 32.267 -2.369 RESID 98 (M): H 8.885 8.885 8.706 0.179 RESID 99 (S): N 114.959 114.959 115.745 -0.786 RESID 99 (S): HA 4.199 4.199 4.151 0.048 RESID 99 (S): C 176.565 176.565 176.707 -0.142 RESID 99 (S): CA 61.965 61.965 61.474 0.491 RESID 99 (S): CB 62.565 62.565 62.673 -0.108 RESID 99 (S): H 7.515 7.515 7.721 -0.206 RESID 100 (L): N 125.380 125.380 122.450 2.930 RESID 100 (L): HA 3.776 3.776 3.938 -0.162 RESID 100 (L): C 177.689 177.689 178.940 -1.251 RESID 100 (L): CA 58.057 58.057 57.560 0.497 RESID 100 (L): CB 41.550 41.550 41.456 0.094 RESID 100 (L): H 7.400 7.400 7.625 -0.225 RESID 101 (Y): N 120.597 120.597 120.716 -0.119 RESID 101 (Y): HA 4.116 4.116 3.905 0.211 RESID 101 (Y): C 176.825 176.825 177.484 -0.659 RESID 101 (Y): CA 61.888 61.888 62.479 -0.591 RESID 101 (Y): CB 38.993 38.993 38.439 0.554 RESID 101 (Y): H 8.880 8.880 8.703 0.177 RESID 102 (N): N 116.869 116.869 116.219 0.650 RESID 102 (N): HA 4.166 4.166 4.321 -0.155 RESID 102 (N): C 179.089 179.089 177.615 1.474 RESID 102 (N): CA 56.212 56.212 55.954 0.258 RESID 102 (N): CB 37.734 37.734 37.815 -0.081 RESID 102 (N): H 8.543 8.543 7.977 0.566 RESID 103 (E): N 121.259 121.259 120.989 0.270 RESID 103 (E): HA 3.986 3.986 3.941 0.045 RESID 103 (E): C 179.968 179.968 178.851 1.117 RESID 103 (E): CA 59.517 59.517 59.576 -0.059 RESID 103 (E): CB 29.550 29.550 29.637 -0.087 RESID 103 (E): H 7.872 7.872 8.140 -0.268 RESID 104 (K): N 120.268 120.268 119.216 1.052 RESID 104 (K): HA 4.046 4.046 3.959 0.087 RESID 104 (K): C 178.355 178.355 179.037 -0.682 RESID 104 (K): CA 56.735 56.735 58.665 -1.930 RESID 104 (K): CB 29.113 29.113 31.950 -2.837 RESID 104 (K): H 8.384 8.384 8.337 0.047 RESID 105 (L): N 121.622 121.622 119.825 1.797 RESID 105 (L): HA 3.741 3.741 3.663 0.078 RESID 105 (L): C 180.552 180.552 178.843 1.709 RESID 105 (L): CA 58.172 58.172 58.049 0.123 RESID 105 (L): CB 41.030 41.030 41.312 -0.282 RESID 105 (L): H 8.400 8.400 7.639 0.761 RESID 106 (K): N 119.498 119.498 117.473 2.025 RESID 106 (K): HA 3.914 3.914 3.832 0.082 RESID 106 (K): C 178.419 178.419 178.856 -0.437 RESID 106 (K): CA 59.383 59.383 59.770 -0.387 RESID 106 (K): CB 31.808 31.808 31.958 -0.150 RESID 106 (K): H 7.067 7.067 7.573 -0.506 RESID 107 (Q): N 121.405 121.405 120.119 1.286 RESID 107 (Q): HA 3.851 3.851 3.994 -0.143 RESID 107 (Q): C 177.935 177.935 178.584 -0.649 RESID 107 (Q): CA 58.481 58.481 58.531 -0.050 RESID 107 (Q): CB 26.798 26.798 28.017 -1.219 RESID 107 (Q): H 7.460 7.460 8.099 -0.639 RESID 108 (L): N 119.561 119.561 117.911 1.650 RESID 108 (L): HA 3.801 3.801 3.774 0.027 RESID 108 (L): C 179.195 179.195 178.478 0.717 RESID 108 (L): CA 58.393 58.393 57.333 1.060 RESID 108 (L): CB 41.266 41.266 41.850 -0.584 RESID 108 (L): H 8.208 8.208 8.232 -0.024 RESID 109 (K): N 118.535 118.535 116.982 1.553 RESID 109 (K): HA 4.252 4.252 4.244 0.008 RESID 109 (K): C 177.726 177.726 177.952 -0.226 RESID 109 (K): CA 58.730 58.730 58.659 0.071 RESID 109 (K): CB 32.410 32.410 32.928 -0.518 RESID 109 (K): H 7.168 7.168 7.519 -0.351 RESID 110 (D): N 117.463 117.463 116.758 0.705 RESID 110 (D): HA 4.605 4.605 4.637 -0.032 RESID 110 (D): C 177.360 177.360 176.725 0.635 RESID 110 (D): CA 55.896 55.896 54.834 1.062 RESID 110 (D): CB 42.577 42.577 41.702 0.875 RESID 110 (D): H 7.861 7.861 8.401 -0.540 RESID 111 (G): N 113.059 113.059 108.623 4.436 RESID 111 (G): CA 42.052 42.052 42.846 -0.795 RESID 111 (G): H 8.479 8.479 7.803 0.676 RESID 112 (P): HA 4.463 4.463 4.075 0.388 RESID 112 (P): C 175.090 175.090 175.669 -0.579 RESID 112 (P): CA 61.364 61.364 62.170 -0.806 RESID 112 (P): CB 34.850 34.850 32.728 2.122 RESID 113 (W): N 123.164 123.164 121.925 1.239 RESID 113 (W): HA 4.710 4.710 4.771 -0.061 RESID 113 (W): C 174.605 174.605 175.761 -1.156 RESID 113 (W): CA 57.905 57.905 57.222 0.683 RESID 113 (W): CB 27.293 27.293 30.338 -3.045 RESID 113 (W): H 8.687 8.687 8.319 0.368 RESID 114 (D): N 121.356 121.356 123.077 -1.721 RESID 114 (D): HA 4.861 4.861 4.928 -0.067 RESID 114 (D): CA 52.249 52.249 52.979 -0.730 RESID 114 (D): CB 43.141 43.141 44.134 -0.993 RESID 114 (D): H 6.985 6.985 8.316 -1.331 RESID 115 (V): N 118.649 118.649 119.364 -0.715 RESID 115 (V): HA 3.842 3.842 3.916 -0.074 RESID 115 (V): C 177.739 177.739 177.483 0.256 RESID 115 (V): CA 65.569 65.569 65.785 -0.216 RESID 115 (V): CB 31.677 31.677 31.965 -0.288 RESID 115 (V): H 8.206 8.206 8.467 -0.261 RESID 116 (M): N 120.401 120.401 118.691 1.710 RESID 116 (M): HA 4.303 4.303 4.219 0.084 RESID 116 (M): C 179.269 179.269 178.447 0.822 RESID 116 (M): CA 57.634 57.634 59.038 -1.404 RESID 116 (M): CB 30.414 30.414 31.829 -1.415 RESID 116 (M): H 7.642 7.642 8.134 -0.492 RESID 117 (L): N 125.503 125.503 119.222 6.281 RESID 117 (L): HA 4.245 4.245 4.099 0.146 RESID 117 (L): C 178.445 178.445 179.303 -0.858 RESID 117 (L): CA 58.200 58.200 57.927 0.273 RESID 117 (L): CB 40.089 40.089 40.644 -0.555 RESID 117 (L): H 8.157 8.157 7.698 0.459 RESID 118 (K): N 119.052 119.052 119.742 -0.690 RESID 118 (K): HA 3.805 3.805 4.021 -0.216 RESID 118 (K): C 178.251 178.251 179.306 -1.055 RESID 118 (K): CA 60.526 60.526 60.288 0.238 RESID 118 (K): CB 32.128 32.128 32.189 -0.061 RESID 118 (K): H 7.400 7.400 7.670 -0.270 RESID 119 (R): N 117.999 117.999 119.227 -1.228 RESID 119 (R): HA 4.220 4.220 4.249 -0.029 RESID 119 (R): C 180.441 180.441 179.104 1.337 RESID 119 (R): CA 59.817 59.817 59.448 0.369 RESID 119 (R): CB 30.085 30.085 30.204 -0.119 RESID 119 (R): H 8.265 8.265 8.010 0.255 RESID 120 (S): N 118.073 118.073 116.443 1.630 RESID 120 (S): HA 4.182 4.182 4.308 -0.126 RESID 120 (S): C 176.215 176.215 176.502 -0.287 RESID 120 (S): CA 62.817 62.817 62.489 0.328 RESID 120 (S): CB 63.550 63.550 62.656 0.894 RESID 120 (S): H 8.633 8.633 7.850 0.783 RESID 121 (L): N 125.029 125.029 122.106 2.923 RESID 121 (L): HA 4.219 4.219 3.961 0.258 RESID 121 (L): C 179.679 179.679 178.483 1.196 RESID 121 (L): CA 58.849 58.849 58.313 0.536 RESID 121 (L): CB 40.774 40.774 41.435 -0.661 RESID 121 (L): H 8.313 8.313 8.050 0.263 RESID 122 (W): N 120.217 120.217 119.426 0.791 RESID 122 (W): HA 4.340 4.340 4.402 -0.062 RESID 122 (W): C 177.527 177.527 179.116 -1.589 RESID 122 (W): CA 61.758 61.758 60.592 1.166 RESID 122 (W): CB 29.648 29.648 29.273 0.375 RESID 122 (W): H 7.928 7.928 8.061 -0.133 RESID 123 (C): N 119.669 119.669 120.318 -0.649 RESID 123 (C): HA 4.207 4.207 4.233 -0.026 RESID 123 (C): C 177.057 177.057 176.962 0.095 RESID 123 (C): CA 62.600 62.600 61.780 0.820 RESID 123 (C): CB 25.899 25.899 26.576 -0.677 RESID 123 (C): H 8.273 8.273 8.343 -0.070 RESID 124 (C): N 116.898 116.898 121.348 -4.450 RESID 124 (C): HA 3.848 3.848 4.107 -0.259 RESID 124 (C): C 175.759 175.759 177.102 -1.343 RESID 124 (C): CA 65.653 65.653 64.413 1.240 RESID 124 (C): CB 27.517 27.517 27.970 -0.452 RESID 124 (C): H 8.122 8.122 8.267 -0.145 RESID 125 (I): N 120.498 120.498 120.834 -0.336 RESID 125 (I): HA 3.588 3.588 3.668 -0.080 RESID 125 (I): C 179.337 179.337 177.544 1.793 RESID 125 (I): CA 67.594 67.594 65.806 1.788 RESID 125 (I): CB 37.679 37.679 37.410 0.270 RESID 125 (I): H 8.092 8.092 8.624 -0.532 RESID 126 (D): N 125.084 125.084 120.241 4.843 RESID 126 (D): HA 4.617 4.617 4.458 0.159 RESID 126 (D): C 178.299 178.299 178.837 -0.538 RESID 126 (D): CA 59.004 59.004 57.476 1.528 RESID 126 (D): CB 40.296 40.296 40.313 -0.017 RESID 126 (D): H 9.049 9.049 8.167 0.882 RESID 127 (L): N 122.591 122.591 121.273 1.318 RESID 127 (L): HA 3.867 3.867 3.986 -0.119 RESID 127 (L): C 179.655 179.655 177.775 1.880 RESID 127 (L): CA 58.661 58.661 57.991 0.670 RESID 127 (L): CB 42.194 42.194 41.837 0.358 RESID 127 (L): H 8.888 8.888 7.751 1.137 RESID 128 (F): N 117.498 117.498 119.320 -1.822 RESID 128 (F): HA 4.322 4.322 4.081 0.241 RESID 128 (F): C 178.533 178.533 177.250 1.283 RESID 128 (F): CA 60.932 60.932 61.961 -1.029 RESID 128 (F): CB 39.053 39.053 39.164 -0.111 RESID 128 (F): H 8.947 8.947 8.051 0.896 RESID 129 (S): N 115.398 115.398 116.467 -1.069 RESID 129 (S): HA 4.046 4.046 4.229 -0.183 RESID 129 (S): C 175.168 175.168 176.768 -1.600 RESID 129 (S): CA 63.015 63.015 62.611 0.404 RESID 129 (S): H 8.578 8.578 8.533 0.045 RESID 130 (C): N 125.556 125.556 121.196 4.360 RESID 130 (C): HA 4.109 4.109 4.118 -0.009 RESID 130 (C): C 175.294 175.294 176.642 -1.348 RESID 130 (C): CA 61.438 61.438 64.988 -3.550 RESID 130 (C): CB 27.050 27.050 27.180 -0.130 RESID 130 (C): H 8.289 8.289 8.123 0.166 RESID 131 (I): N 120.232 120.232 120.962 -0.730 RESID 131 (I): HA 4.033 4.033 3.956 0.077 RESID 131 (I): C 177.297 177.297 178.579 -1.282 RESID 131 (I): CA 64.652 64.652 65.419 -0.767 RESID 131 (I): CB 39.102 39.102 37.700 1.402 RESID 131 (I): H 7.943 7.943 7.691 0.252 RESID 132 (L): N 116.422 116.422 120.703 -4.281 RESID 132 (L): HA 3.845 3.845 3.920 -0.075 RESID 132 (L): C 177.816 177.816 178.482 -0.666 RESID 132 (L): CA 57.078 57.078 57.999 -0.921 RESID 132 (L): CB 42.213 42.213 41.591 0.622 RESID 132 (L): H 7.846 7.846 8.107 -0.261 RESID 133 (H): N 116.929 116.929 118.671 -1.742 RESID 133 (H): HA 4.139 4.139 4.280 -0.141 RESID 133 (H): C 178.669 178.669 177.790 0.879 RESID 133 (H): CA 59.736 59.736 60.185 -0.449 RESID 133 (H): CB 33.152 33.152 30.334 2.818 RESID 133 (H): H 7.822 7.822 8.471 -0.649 RESID 134 (L): N 116.898 116.898 119.789 -2.891 RESID 134 (L): HA 3.733 3.733 4.203 -0.470 RESID 134 (L): C 179.402 179.402 179.000 0.402 RESID 134 (L): CA 57.227 57.227 57.775 -0.548 RESID 134 (L): CB 39.539 39.539 42.216 -2.677 RESID 134 (L): H 8.688 8.688 7.886 0.802 RESID 135 (W): N 115.602 115.602 118.023 -2.421 RESID 135 (W): HA 5.008 5.008 4.626 0.382 RESID 135 (W): C 175.022 175.022 178.076 -3.054 RESID 135 (W): CA 59.426 59.426 58.385 1.041 RESID 135 (W): CB 27.085 27.085 29.098 -2.013 RESID 135 (W): H 7.638 7.638 8.412 -0.774 RESID 136 (K): N 119.721 119.721 123.121 -3.400 RESID 136 (K): HA 3.816 3.816 3.963 -0.147 RESID 136 (K): C 178.279 178.279 178.254 0.025 RESID 136 (K): CA 60.193 60.193 59.744 0.449 RESID 136 (K): CB 33.057 33.057 31.843 1.214 RESID 136 (K): H 6.538 6.538 8.443 -1.905 RESID 137 (E): N 115.407 115.407 115.944 -0.537 RESID 137 (E): HA 4.167 4.167 4.142 0.025 RESID 137 (E): C 176.700 176.700 177.363 -0.663 RESID 137 (E): CA 57.850 57.850 58.521 -0.671 RESID 137 (E): CB 29.160 29.160 29.007 0.153 RESID 137 (E): H 8.596 8.596 8.173 0.423 RESID 138 (N): N 116.669 116.669 116.432 0.237 RESID 138 (N): HA 4.906 4.906 4.817 0.089 RESID 138 (N): C 173.481 173.481 174.949 -1.468 RESID 138 (N): CA 52.814 52.814 53.908 -1.094 RESID 138 (N): CB 40.837 40.837 39.614 1.223 RESID 138 (N): H 8.343 8.343 8.132 0.211 RESID 139 (I): N 120.703 120.703 119.675 1.028 RESID 139 (I): HA 4.344 4.344 4.283 0.061 RESID 139 (I): C 175.241 175.241 175.306 -0.065 RESID 139 (I): CA 60.792 60.792 58.794 1.998 RESID 139 (I): CB 40.274 40.274 38.307 1.967 RESID 139 (I): H 7.167 7.167 7.619 -0.452 RESID 140 (S): N 123.284 123.284 119.794 3.490 RESID 140 (S): HA 4.345 4.345 4.529 -0.184 RESID 140 (S): CA 58.095 58.095 57.056 1.039 RESID 140 (S): CB 65.370 65.370 64.555 0.815 RESID 140 (S): H 8.727 8.727 8.224 0.503 RESID 142 (T): N 113.868 113.868 116.056 -2.188 RESID 142 (T): HA 3.976 3.976 4.145 -0.169 RESID 142 (T): C 177.559 177.559 176.466 1.093 RESID 142 (T): CA 66.007 66.007 66.735 -0.728 RESID 142 (T): CB 68.530 68.530 68.686 -0.157 RESID 142 (T): H 8.243 8.243 7.867 0.376 RESID 143 (S): N 120.786 120.786 117.056 3.730 RESID 143 (S): C 175.844 175.844 176.702 -0.858 RESID 143 (S): CA 62.102 62.102 61.379 0.723 RESID 143 (S): CB 63.086 63.086 62.789 0.297 RESID 143 (S): H 7.915 7.915 8.177 -0.262 RESID 144 (T): N 120.946 120.946 117.999 2.947 RESID 144 (T): HA 4.299 4.299 4.036 0.263 RESID 144 (T): C 175.874 175.874 176.419 -0.545 RESID 144 (T): CA 67.487 67.487 66.314 1.173 RESID 144 (T): CB 68.485 68.485 68.708 -0.223 RESID 144 (T): H 8.746 8.746 8.547 0.199 RESID 145 (N): N 120.069 120.069 120.085 -0.016 RESID 145 (N): HA 4.308 4.308 4.366 -0.058 RESID 145 (N): C 177.917 177.917 177.652 0.265 RESID 145 (N): CA 56.337 56.337 56.812 -0.475 RESID 145 (N): CB 38.100 38.100 38.557 -0.457 RESID 145 (N): H 7.940 7.940 8.270 -0.330 RESID 146 (S): N 116.905 116.905 116.171 0.734 RESID 146 (S): HA 3.936 3.936 4.140 -0.204 RESID 146 (S): C 176.963 176.963 176.434 0.529 RESID 146 (S): CA 61.997 61.997 61.905 0.092 RESID 146 (S): CB 62.879 62.879 63.186 -0.307 RESID 146 (S): H 7.951 7.951 7.782 0.169 RESID 147 (L): N 123.253 123.253 122.558 0.695 RESID 147 (L): HA 3.875 3.875 4.040 -0.165 RESID 147 (L): C 178.726 178.726 178.076 0.650 RESID 147 (L): CA 58.580 58.580 57.670 0.910 RESID 147 (L): CB 40.860 40.860 41.739 -0.879 RESID 147 (L): H 8.168 8.168 7.397 0.771 RESID 148 (Q): N 118.212 118.212 117.991 0.221 RESID 148 (Q): HA 3.817 3.817 3.979 -0.162 RESID 148 (Q): C 179.686 179.686 178.856 0.830 RESID 148 (Q): CA 59.243 59.243 58.409 0.834 RESID 148 (Q): CB 27.720 27.720 27.698 0.022 RESID 148 (Q): H 8.295 8.295 8.902 -0.607 RESID 149 (K): N 120.770 120.770 120.318 0.452 RESID 149 (K): HA 3.901 3.901 4.004 -0.103 RESID 149 (K): C 178.006 178.006 179.116 -1.110 RESID 149 (K): CA 59.532 59.532 59.643 -0.111 RESID 149 (K): CB 31.892 31.892 32.119 -0.227 RESID 149 (K): H 7.955 7.955 7.839 0.116 RESID 150 (R): N 119.244 119.244 118.885 0.359 RESID 150 (R): HA 3.840 3.840 3.987 -0.147 RESID 150 (R): C 178.858 178.858 178.809 0.049 RESID 150 (R): CA 59.371 59.371 59.648 -0.277 RESID 150 (R): CB 28.804 28.804 29.870 -1.066 RESID 150 (R): H 7.020 7.020 7.513 -0.493 RESID 151 (I): N 121.183 121.183 119.570 1.613 RESID 151 (I): HA 3.359 3.359 3.816 -0.457 RESID 151 (I): C 177.327 177.327 177.770 -0.443 RESID 151 (I): CA 67.196 67.196 62.627 4.569 RESID 151 (I): CB 38.272 38.272 36.627 1.645 RESID 151 (I): H 7.574 7.574 7.770 -0.196 RESID 152 (K): N 119.521 119.521 120.933 -1.412 RESID 152 (K): HA 3.773 3.773 3.843 -0.070 RESID 152 (K): C 178.016 178.016 178.566 -0.550 RESID 152 (K): CA 59.830 59.830 60.128 -0.298 RESID 152 (K): CB 31.581 31.581 32.441 -0.860 RESID 152 (K): H 7.629 7.629 8.401 -0.772 RESID 153 (Y): N 120.178 120.178 120.512 -0.334 RESID 153 (Y): HA 4.072 4.072 4.130 -0.058 RESID 153 (Y): C 178.195 178.195 177.922 0.273 RESID 153 (Y): CA 61.316 61.316 61.881 -0.565 RESID 153 (Y): CB 37.273 37.273 38.427 -1.154 RESID 153 (Y): H 8.407 8.407 8.397 0.010 RESID 154 (C): N 117.013 117.013 117.778 -0.765 RESID 154 (C): HA 4.072 4.072 3.865 0.207 RESID 154 (C): C 176.827 176.827 176.619 0.208 RESID 154 (C): CA 65.780 65.780 64.588 1.192 RESID 154 (C): CB 28.160 28.160 27.805 0.355 RESID 154 (C): H 8.291 8.291 7.848 0.443 RESID 155 (K): N 118.753 118.753 120.375 -1.622 RESID 155 (K): HA 3.671 3.671 3.698 -0.027 RESID 155 (K): C 179.904 179.904 178.877 1.027 RESID 155 (K): CA 60.484 60.484 59.538 0.946 RESID 155 (K): CB 31.943 31.943 32.218 -0.275 RESID 155 (K): H 7.934 7.934 7.959 -0.025 RESID 156 (I): N 123.873 123.873 120.645 3.228 RESID 156 (I): HA 3.584 3.584 3.618 -0.034 RESID 156 (I): C 179.501 179.501 177.560 1.941 RESID 156 (I): CA 65.240 65.240 65.502 -0.262 RESID 156 (I): CB 37.642 37.642 37.870 -0.228 RESID 156 (I): H 8.314 8.314 8.511 -0.197 RESID 157 (Y): N 121.132 121.132 120.027 1.105 RESID 157 (Y): HA 4.165 4.165 3.926 0.239 RESID 157 (Y): C 178.558 178.558 177.407 1.151 RESID 157 (Y): CA 62.110 62.110 62.217 -0.107 RESID 157 (Y): H 8.442 8.442 7.524 0.918 RESID 158 (L): N 120.964 120.964 118.543 2.421 RESID 158 (L): HA 3.912 3.912 3.770 0.142 RESID 158 (L): C 180.130 180.130 179.242 0.888 RESID 158 (L): CA 58.686 58.686 58.011 0.675 RESID 158 (L): CB 41.730 41.730 41.336 0.394 RESID 158 (L): H 8.469 8.469 7.686 0.783 RESID 159 (S): N 116.653 116.653 115.459 1.194 RESID 159 (S): HA 4.246 4.246 4.174 0.072 RESID 159 (S): CA 61.460 61.460 61.816 -0.356 RESID 159 (S): CB 62.849 62.849 62.511 0.338 RESID 159 (S): H 7.758 7.758 8.213 -0.455 RESID 160 (K): CA 57.373 57.373 59.390 -2.017 RESID 160 (K): CB 29.832 29.832 32.089 -2.257 RESID 160 (K): H 8.425 8.425 7.670 0.755 RESID 161 (L): N 121.686 121.686 119.217 2.469 RESID 161 (L): HA 4.163 4.163 3.937 0.226 RESID 161 (L): C 180.224 180.224 179.030 1.194 RESID 161 (L): CA 57.584 57.584 57.806 -0.222 RESID 161 (L): CB 41.462 41.462 41.498 -0.036 RESID 161 (L): H 8.323 8.323 7.460 0.863 RESID 162 (A): N 123.102 123.102 120.932 2.170 RESID 162 (A): HA 4.130 4.130 4.048 0.082 RESID 162 (A): C 179.487 179.487 179.229 0.258 RESID 162 (A): CA 54.744 54.744 54.703 0.041 RESID 162 (A): CB 18.403 18.403 18.431 -0.028 RESID 162 (A): H 7.978 7.978 7.597 0.381 RESID 163 (K): N 116.069 116.069 116.279 -0.210 RESID 163 (K): HA 4.223 4.223 4.297 -0.074 RESID 163 (K): C 176.987 176.987 176.464 0.523 RESID 163 (K): CA 56.606 56.606 56.102 0.504 RESID 163 (K): CB 33.206 33.206 32.684 0.522 RESID 163 (K): H 7.697 7.697 7.731 -0.034 RESID 164 (G): N 108.540 108.540 107.047 1.493 RESID 164 (G): C 174.721 174.721 174.304 0.417 RESID 164 (G): CA 45.791 45.791 44.966 0.825 RESID 164 (G): H 7.772 7.772 7.703 0.069 RESID 165 (E): N 119.886 119.886 120.127 -0.241 RESID 165 (E): HA 4.050 4.050 4.406 -0.356 RESID 165 (E): C 176.027 176.027 174.969 1.058 RESID 165 (E): CA 56.853 56.853 54.848 2.005 RESID 165 (E): CB 30.338 30.338 31.254 -0.916 RESID 165 (E): H 8.065 8.065 8.345 -0.280 RESID 166 (I): N 117.926 117.926 120.502 -2.576 RESID 166 (I): HA 3.902 3.902 3.947 -0.045 RESID 166 (I): C 174.138 174.138 176.421 -2.283 RESID 166 (I): CA 60.455 60.455 58.535 1.919 RESID 166 (I): CB 40.202 40.202 39.526 0.676 RESID 166 (I): H 7.282 7.282 8.133 -0.851 N HA C CA CB H RESID 3 (S): 0.679 -0.018 0.182 -1.135 0.272 -0.822 RESID 4 (N): 1.866 -0.136 -0.864 -0.760 0.096 -0.044 RESID 5 (A): -0.430 -0.572 -0.716 0.925 -0.551 0.927 RESID 6 (A): -3.983 -0.197 1.037 0.269 -0.318 0.084 RESID 7 (R): 2.043 -0.206 0.618 0.890 -0.478 -0.492 RESID 8 (V): 2.816 -0.484 -0.163 0.847 0.193 0.320 RESID 9 (V): -0.554 -0.324 -0.535 0.344 0.764 0.293 RESID 10 (A): 0.333 -0.137 1.102 -0.025 -0.506 -0.083 RESID 11 (T): 2.623 -0.273 -0.635 0.001 -0.246 -0.130 RESID 12 (A): 1.194 0.216 0.071 0.595 1.009 0.104 RESID 13 (K): -1.498 ----- 0.948 -0.855 -0.708 0.387 RESID 14 (D): 1.910 -0.098 0.818 0.488 -0.573 -0.030 RESID 15 (F): 1.385 0.145 0.393 0.671 -1.232 -0.177 RESID 16 (D): 1.811 -0.446 0.635 0.978 0.837 0.323 RESID 17 (K): -0.717 -0.068 0.418 0.226 -0.002 0.094 RESID 18 (V): -6.366 0.508 -0.312 -2.495 -0.962 -0.349 RESID 19 (G): 2.290 ----- 0.052 0.435 ----- 0.049 RESID 20 (L): 2.848 -0.358 0.757 -0.528 0.916 0.035 RESID 21 (G): -2.174 ----- 0.295 -0.051 ----- 0.055 RESID 22 (I): -0.920 0.210 -1.260 -1.665 -1.131 0.615 RESID 23 (I): 0.784 -0.079 0.331 1.019 0.054 -0.783 RESID 24 (G): -5.019 ----- -0.475 0.757 ----- -0.281 RESID 25 (Y): 0.243 -0.458 -1.178 -0.025 -0.242 -0.324 RESID 26 (Y): -2.744 -0.108 1.220 2.237 -1.450 -0.250 RESID 27 (L): 0.093 0.209 ----- 0.316 1.527 -0.106 RESID 28 (Q): -0.159 -0.157 -1.214 -0.398 1.007 -0.290 RESID 29 (L): 2.393 0.198 ----- 1.063 0.654 0.531 RESID 30 (Y): -0.813 ----- -1.457 -1.739 0.704 0.511 RESID 31 (A): -0.768 -0.499 0.247 0.197 -0.323 0.129 RESID 32 (V): -1.693 -0.285 ----- 2.004 -0.666 0.425 RESID 33 (E): -0.927 0.200 0.823 0.616 ----- -0.198 RESID 34 (L): -1.142 -0.243 1.613 -0.017 -0.207 0.581 RESID 35 (I): 3.018 -0.132 1.005 0.706 0.824 0.634 RESID 36 (L): -1.325 -0.083 -0.423 -0.732 -2.053 0.665 RESID 37 (S): 1.787 -0.232 -1.226 0.647 0.042 -0.301 RESID 38 (E): 0.610 0.137 -0.214 -0.599 -0.655 -0.454 RESID 39 (E): 4.228 -0.157 0.888 2.058 -0.325 0.241 RESID 40 (D): -0.180 0.135 -0.924 -1.548 -0.768 0.046 RESID 41 (R): -1.305 -0.253 -0.350 0.290 -1.132 -0.468 RESID 42 (S): 4.768 -0.509 ----- -1.063 1.514 -0.005 RESID 43 (Q): ----- -0.021 0.730 1.136 -0.088 ----- RESID 44 (E): -0.101 0.052 1.048 0.737 -0.646 1.265 RESID 45 (M): 3.990 0.148 2.082 -1.477 0.295 0.007 RESID 46 (T): 3.134 0.190 ----- -0.039 0.473 0.901 RESID 47 (A): ----- -0.018 0.855 0.395 -0.498 0.123 RESID 48 (L): 1.380 0.206 0.480 0.225 -0.916 0.193 RESID 49 (A): -0.360 -0.227 -0.733 0.344 -0.224 -0.115 RESID 50 (T): -2.258 0.073 -1.497 -0.661 0.230 0.034 RESID 51 (E): 0.629 0.056 1.456 0.164 -0.199 0.215 RESID 52 (L): -0.102 0.072 ----- 0.120 0.198 0.989 RESID 53 (L): -0.073 ----- 1.388 ----- ----- 0.479 RESID 54 (D): 1.509 ----- 0.714 ----- ----- -0.072 RESID 55 (T): 3.270 -0.349 ----- -0.085 -0.454 0.603 RESID 56 (I): 1.229 0.066 ----- -0.088 0.346 1.136 RESID 57 (E): ----- ----- ----- ----- -0.182 ----- RESID 58 (A): ----- -0.097 0.375 0.418 -0.319 -0.814 RESID 59 (F): 1.989 0.075 ----- 0.784 0.334 -0.277 RESID 60 (K): ----- -0.084 0.673 0.703 -0.171 ----- RESID 61 (K): 1.824 -0.245 0.951 1.901 0.554 0.059 RESID 62 (E): -0.028 -0.052 0.309 -0.152 -0.150 0.261 RESID 63 (I): 1.772 -0.092 0.177 -1.741 -2.048 0.425 RESID 64 (G): 0.801 ----- 0.288 -0.284 ----- -0.195 RESID 65 (G): 1.323 ----- -0.638 0.393 ----- -0.100 RESID 66 (E): -0.147 0.073 -1.437 -2.063 0.367 0.337 RESID 67 (S): 2.132 0.049 -1.422 -1.755 0.796 -0.011 RESID 68 (E): 1.318 0.185 -0.393 -1.833 0.554 -0.218 RESID 69 (A): 4.823 0.016 -0.215 -1.144 0.258 0.598 RESID 70 (E): 3.570 -0.303 1.693 1.742 -2.149 0.689 RESID 71 (D): -0.892 0.171 -0.735 -1.143 1.156 -0.562 RESID 72 (S): 4.167 0.117 -1.056 -1.867 0.482 -0.554 RESID 73 (D): 0.233 0.487 -1.081 -2.714 1.500 -0.161 RESID 74 (K): 2.536 -0.011 -0.854 -2.685 -0.236 0.118 RESID 75 (S): 0.760 -0.001 -0.721 -1.222 0.508 0.562 RESID 76 (L): 1.160 0.246 -1.145 -1.283 0.337 -0.015 RESID 77 (H): 1.758 -0.041 -0.641 -0.708 0.938 -0.310 RESID 78 (V): 1.561 -0.091 ----- -0.522 0.662 0.004 RESID 79 (M): 1.182 -0.091 -1.557 -0.902 0.711 0.062 RESID 80 (N): -0.588 -0.710 -0.122 0.298 0.307 -0.643 RESID 81 (T): -2.800 -0.248 -1.017 -1.147 0.178 -0.170 RESID 82 (L): -1.196 -0.143 -0.379 -0.736 -0.029 -0.215 RESID 83 (I): 2.214 0.360 -0.937 -1.119 -0.446 -0.307 RESID 84 (H): 0.429 0.208 0.165 0.122 0.831 -0.516 RESID 85 (D): 3.112 -0.242 -0.967 0.099 -0.374 0.723 RESID 86 (Q): -4.420 -0.134 0.711 -1.263 -0.350 -0.015 RESID 87 (E): 2.190 -0.042 -0.653 -0.804 -0.291 -0.312 RESID 88 (K): 1.255 -0.383 1.337 0.465 0.300 -0.384 RESID 89 (A): 1.197 -0.489 -2.126 0.739 0.354 1.076 RESID 90 (K): -0.729 0.124 -0.875 -0.547 -2.237 -1.130 RESID 91 (I): 0.425 -0.246 0.094 -0.808 0.770 -0.624 RESID 92 (Y): 0.446 0.051 1.214 -0.728 0.416 0.172 RESID 93 (M): 0.694 -0.149 1.659 -1.783 -1.995 -0.144 RESID 94 (L): 3.237 -0.172 -0.712 0.593 0.163 0.003 RESID 95 (N): 1.489 -0.110 ----- 0.237 -0.440 0.412 RESID 96 (F): ----- 0.386 ----- 0.534 ----- 0.364 RESID 97 (T): 3.230 -0.496 -0.535 1.448 ----- -0.628 RESID 98 (M): -2.126 0.331 0.835 -2.472 -2.369 0.179 RESID 99 (S): -0.786 0.048 -0.142 0.491 -0.108 -0.206 RESID 100 (L): 2.930 -0.162 -1.251 0.497 0.094 -0.225 RESID 101 (Y): -0.119 0.211 -0.659 -0.591 0.554 0.177 RESID 102 (N): 0.650 -0.155 1.474 0.258 -0.081 0.566 RESID 103 (E): 0.270 0.045 1.117 -0.059 -0.087 -0.268 RESID 104 (K): 1.052 0.087 -0.682 -1.930 -2.837 0.047 RESID 105 (L): 1.797 0.078 1.709 0.123 -0.282 0.761 RESID 106 (K): 2.025 0.082 -0.437 -0.387 -0.150 -0.506 RESID 107 (Q): 1.286 -0.143 -0.649 -0.050 -1.219 -0.639 RESID 108 (L): 1.650 0.027 0.717 1.060 -0.584 -0.024 RESID 109 (K): 1.553 0.008 -0.226 0.071 -0.518 -0.351 RESID 110 (D): 0.705 -0.032 0.635 1.062 0.875 -0.540 RESID 111 (G): 4.436 ----- ----- -0.795 ----- 0.676 RESID 112 (P): ----- 0.388 -0.579 -0.806 2.122 ----- RESID 113 (W): 1.239 -0.061 -1.156 0.683 -3.045 0.368 RESID 114 (D): -1.721 -0.067 ----- -0.730 -0.993 -1.331 RESID 115 (V): -0.715 -0.074 0.256 -0.216 -0.288 -0.261 RESID 116 (M): 1.710 0.084 0.822 -1.404 -1.415 -0.492 RESID 117 (L): 6.281 0.146 -0.858 0.273 -0.555 0.459 RESID 118 (K): -0.690 -0.216 -1.055 0.238 -0.061 -0.270 RESID 119 (R): -1.228 -0.029 1.337 0.369 -0.119 0.255 RESID 120 (S): 1.630 -0.126 -0.287 0.328 0.894 0.783 RESID 121 (L): 2.923 0.258 1.196 0.536 -0.661 0.263 RESID 122 (W): 0.791 -0.062 -1.589 1.166 0.375 -0.133 RESID 123 (C): -0.649 -0.026 0.095 0.820 -0.677 -0.070 RESID 124 (C): -4.450 -0.259 -1.343 1.240 -0.452 -0.145 RESID 125 (I): -0.336 -0.080 1.793 1.788 0.270 -0.532 RESID 126 (D): 4.843 0.159 -0.538 1.528 -0.017 0.882 RESID 127 (L): 1.318 -0.119 1.880 0.670 0.358 1.137 RESID 128 (F): -1.822 0.241 1.283 -1.029 -0.111 0.896 RESID 129 (S): -1.069 -0.183 -1.600 0.404 ----- 0.045 RESID 130 (C): 4.360 -0.009 -1.348 -3.550 -0.130 0.166 RESID 131 (I): -0.730 0.077 -1.282 -0.767 1.402 0.252 RESID 132 (L): -4.281 -0.075 -0.666 -0.921 0.622 -0.261 RESID 133 (H): -1.742 -0.141 0.879 -0.449 2.818 -0.649 RESID 134 (L): -2.891 -0.470 0.402 -0.548 -2.677 0.802 RESID 135 (W): -2.421 0.382 -3.054 1.041 -2.013 -0.774 RESID 136 (K): -3.400 -0.147 0.025 0.449 1.214 -1.905 RESID 137 (E): -0.537 0.025 -0.663 -0.671 0.153 0.423 RESID 138 (N): 0.237 0.089 -1.468 -1.094 1.223 0.211 RESID 139 (I): 1.028 0.061 -0.065 1.998 1.967 -0.452 RESID 140 (S): 3.490 -0.184 ----- 1.039 0.815 0.503 RESID 142 (T): -2.188 -0.169 1.093 -0.728 -0.157 0.376 RESID 143 (S): 3.730 ----- -0.858 0.723 0.297 -0.262 RESID 144 (T): 2.947 0.263 -0.545 1.173 -0.223 0.199 RESID 145 (N): -0.016 -0.058 0.265 -0.475 -0.457 -0.330 RESID 146 (S): 0.734 -0.204 0.529 0.092 -0.307 0.169 RESID 147 (L): 0.695 -0.165 0.650 0.910 -0.879 0.771 RESID 148 (Q): 0.221 -0.162 0.830 0.834 0.022 -0.607 RESID 149 (K): 0.452 -0.103 -1.110 -0.111 -0.227 0.116 RESID 150 (R): 0.359 -0.147 0.049 -0.277 -1.066 -0.493 RESID 151 (I): 1.613 -0.457 -0.443 4.569 1.645 -0.196 RESID 152 (K): -1.412 -0.070 -0.550 -0.298 -0.860 -0.772 RESID 153 (Y): -0.334 -0.058 0.273 -0.565 -1.154 0.010 RESID 154 (C): -0.765 0.207 0.208 1.192 0.355 0.443 RESID 155 (K): -1.622 -0.027 1.027 0.946 -0.275 -0.025 RESID 156 (I): 3.228 -0.034 1.941 -0.262 -0.228 -0.197 RESID 157 (Y): 1.105 0.239 1.151 -0.107 ----- 0.918 RESID 158 (L): 2.421 0.142 0.888 0.675 0.394 0.783 RESID 159 (S): 1.194 0.072 ----- -0.356 0.338 -0.455 RESID 160 (K): ----- ----- ----- -2.017 -2.257 0.755 RESID 161 (L): 2.469 0.226 1.194 -0.222 -0.036 0.863 RESID 162 (A): 2.170 0.082 0.258 0.041 -0.028 0.381 RESID 163 (K): -0.210 -0.074 0.523 0.504 0.522 -0.034 RESID 164 (G): 1.493 ----- 0.417 0.825 ----- 0.069 RESID 165 (E): -0.241 -0.356 1.058 2.005 -0.916 -0.280 RESID 166 (I): -2.576 -0.045 -2.283 1.919 0.676 -0.851 DATA CS_STAT_INFO N RMS: 2.184 ppm Count: 156 Average Difference: -0.592 +/- 2.109 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 150 Average Difference: 0.050 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 146 Average Difference: 0.006 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 161 Average Difference: 0.027 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 150 Average Difference: 0.100 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 160 Average Difference: -0.037 +/- 0.511 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 124.220 -1.409 RESID 2 (A): HA 4.023 4.023 4.186 -0.163 RESID 2 (A): C 179.915 179.915 179.667 0.248 RESID 2 (A): CA 55.117 55.117 55.324 -0.207 RESID 2 (A): CB 18.539 18.539 18.234 0.305 RESID 2 (A): H 8.509 8.509 8.256 0.253 RESID 3 (S): N 115.308 115.308 114.808 0.500 RESID 3 (S): HA 4.097 4.097 4.119 -0.022 RESID 3 (S): C 176.706 176.706 176.373 0.333 RESID 3 (S): CA 60.665 60.665 61.644 -0.979 RESID 3 (S): CB 62.710 62.710 62.274 0.436 RESID 3 (S): H 7.996 7.996 8.697 -0.701 RESID 4 (N): N 122.688 122.688 120.050 2.638 RESID 4 (N): HA 4.304 4.304 4.356 -0.052 RESID 4 (N): C 176.258 176.258 177.121 -0.863 RESID 4 (N): CA 55.701 55.701 56.134 -0.433 RESID 4 (N): CB 38.177 38.177 37.185 0.991 RESID 4 (N): H 8.075 8.075 8.359 -0.284 RESID 5 (A): N 121.900 121.900 122.377 -0.477 RESID 5 (A): HA 3.575 3.575 4.143 -0.568 RESID 5 (A): C 178.475 178.475 179.327 -0.852 RESID 5 (A): CA 55.833 55.833 54.963 0.870 RESID 5 (A): CB 17.615 17.615 18.157 -0.542 RESID 5 (A): H 8.659 8.659 7.713 0.946 RESID 6 (A): N 117.768 117.768 121.550 -3.782 RESID 6 (A): HA 3.787 3.787 3.998 -0.211 RESID 6 (A): C 180.494 180.494 179.449 1.045 RESID 6 (A): CA 55.350 55.350 54.974 0.376 RESID 6 (A): CB 17.902 17.902 18.258 -0.355 RESID 6 (A): H 7.864 7.864 7.727 0.137 RESID 7 (R): N 121.173 121.173 119.227 1.946 RESID 7 (R): HA 3.903 3.903 4.097 -0.194 RESID 7 (R): C 179.189 179.189 178.554 0.635 RESID 7 (R): CA 59.312 59.312 58.322 0.990 RESID 7 (R): CB 29.222 29.222 29.605 -0.383 RESID 7 (R): H 7.514 7.514 8.218 -0.704 RESID 8 (V): N 122.979 122.979 119.763 3.216 RESID 8 (V): HA 3.253 3.253 3.724 -0.471 RESID 8 (V): C 177.821 177.821 177.880 -0.059 RESID 8 (V): CA 67.772 67.772 66.675 1.097 RESID 8 (V): CB 31.441 31.441 31.301 0.140 RESID 8 (V): H 8.101 8.101 7.759 0.342 RESID 9 (V): N 119.801 119.801 119.676 0.125 RESID 9 (V): HA 3.266 3.266 3.572 -0.306 RESID 9 (V): C 177.373 177.373 177.754 -0.381 RESID 9 (V): CA 67.484 67.484 66.622 0.862 RESID 9 (V): CB 31.625 31.625 30.750 0.875 RESID 9 (V): H 8.362 8.362 7.754 0.608 RESID 10 (A): N 122.360 122.360 121.809 0.551 RESID 10 (A): HA 3.936 3.936 4.035 -0.099 RESID 10 (A): C 180.762 180.762 179.403 1.359 RESID 10 (A): CA 55.444 55.444 55.623 -0.180 RESID 10 (A): CB 17.737 17.737 18.338 -0.601 RESID 10 (A): H 7.776 7.776 7.804 -0.028 RESID 11 (T): N 117.376 117.376 112.277 5.099 RESID 11 (T): HA 3.816 3.816 4.072 -0.256 RESID 11 (T): C 175.775 175.775 176.418 -0.643 RESID 11 (T): CA 66.509 66.509 65.860 0.649 RESID 11 (T): CB 68.588 68.588 68.828 -0.240 RESID 11 (T): H 8.180 8.180 7.780 0.400 RESID 12 (A): N 125.308 125.308 124.752 0.556 RESID 12 (A): HA 3.997 3.997 3.717 0.280 RESID 12 (A): C 179.399 179.399 179.427 -0.028 RESID 12 (A): CA 56.076 56.076 55.397 0.679 RESID 12 (A): CB 19.244 19.244 18.262 0.982 RESID 12 (A): H 8.671 8.671 8.289 0.382 RESID 13 (K): N 116.977 116.977 118.332 -1.355 RESID 13 (K): C 179.646 179.646 178.778 0.868 RESID 13 (K): CA 58.921 58.921 59.820 -0.899 RESID 13 (K): CB 31.443 31.443 32.235 -0.792 RESID 13 (K): H 8.061 8.061 7.929 0.132 RESID 14 (D): N 121.988 121.988 120.163 1.825 RESID 14 (D): HA 4.353 4.353 4.491 -0.138 RESID 14 (D): C 179.446 179.446 178.751 0.695 RESID 14 (D): CA 57.509 57.509 57.011 0.498 RESID 14 (D): CB 40.001 40.001 40.663 -0.662 RESID 14 (D): H 7.669 7.669 7.724 -0.055 RESID 15 (F): N 119.588 119.588 118.359 1.229 RESID 15 (F): HA 4.344 4.344 4.236 0.108 RESID 15 (F): C 178.373 178.373 178.153 0.220 RESID 15 (F): CA 62.237 62.237 61.148 1.089 RESID 15 (F): CB 37.496 37.496 38.640 -1.144 RESID 15 (F): H 7.913 7.913 8.658 -0.745 RESID 16 (D): N 121.705 121.705 119.886 1.819 RESID 16 (D): HA 3.995 3.995 4.471 -0.476 RESID 16 (D): C 180.071 180.071 178.991 1.080 RESID 16 (D): CA 58.149 58.149 57.077 1.072 RESID 16 (D): CB 41.487 41.487 40.456 1.030 RESID 16 (D): H 8.324 8.324 8.121 0.203 RESID 17 (K): N 118.825 118.825 119.391 -0.566 RESID 17 (K): HA 4.037 4.037 4.095 -0.058 RESID 17 (K): C 178.407 178.407 178.006 0.401 RESID 17 (K): CA 59.061 59.061 58.995 0.066 RESID 17 (K): CB 32.584 32.584 32.509 0.075 RESID 17 (K): H 7.834 7.834 7.744 0.090 RESID 18 (V): N 110.562 110.562 117.258 -6.696 RESID 18 (V): HA 4.516 4.516 4.029 0.487 RESID 18 (V): C 176.144 176.144 176.463 -0.319 RESID 18 (V): CA 60.874 60.874 63.066 -2.192 RESID 18 (V): CB 31.160 31.160 32.045 -0.885 RESID 18 (V): H 7.185 7.185 7.560 -0.375 RESID 19 (G): N 109.272 109.272 107.237 2.035 RESID 19 (G): C 175.043 175.043 174.859 0.184 RESID 19 (G): CA 45.831 45.831 45.259 0.572 RESID 19 (G): H 7.723 7.723 7.666 0.057 RESID 20 (L): N 125.428 125.428 121.646 3.782 RESID 20 (L): HA 4.320 4.320 4.623 -0.303 RESID 20 (L): C 177.949 177.949 177.414 0.535 RESID 20 (L): CA 52.804 52.804 53.433 -0.629 RESID 20 (L): CB 39.917 39.917 39.557 0.360 RESID 20 (L): H 8.083 8.083 7.935 0.148 RESID 21 (G): N 107.804 107.804 110.322 -2.518 RESID 21 (G): C 176.278 176.278 176.218 0.060 RESID 21 (G): CA 47.294 47.294 47.679 -0.385 RESID 21 (G): H 7.982 7.982 8.006 -0.024 RESID 22 (I): N 121.319 121.319 121.870 -0.551 RESID 22 (I): HA 3.910 3.910 3.824 0.086 RESID 22 (I): C 176.604 176.604 177.807 -1.203 RESID 22 (I): CA 61.446 61.446 63.467 -2.021 RESID 22 (I): CB 35.566 35.566 36.596 -1.030 RESID 22 (I): H 8.478 8.478 8.005 0.473 RESID 23 (I): N 120.377 120.377 119.800 0.577 RESID 23 (I): HA 3.713 3.713 3.916 -0.203 RESID 23 (I): C 178.581 178.581 178.502 0.079 RESID 23 (I): CA 64.246 64.246 63.164 1.082 RESID 23 (I): CB 36.199 36.199 36.172 0.028 RESID 23 (I): H 6.869 6.869 7.614 -0.745 RESID 24 (G): N 103.449 103.449 109.085 -5.636 RESID 24 (G): C 175.308 175.308 175.620 -0.312 RESID 24 (G): CA 47.943 47.943 47.382 0.561 RESID 24 (G): H 7.488 7.488 8.380 -0.892 RESID 25 (Y): N 124.685 124.685 124.277 0.408 RESID 25 (Y): HA 3.666 3.666 3.602 0.064 RESID 25 (Y): C 176.208 176.208 177.333 -1.125 RESID 25 (Y): CA 61.371 61.371 61.117 0.254 RESID 25 (Y): CB 38.267 38.267 38.560 -0.294 RESID 25 (Y): H 7.931 7.931 8.313 -0.382 RESID 26 (Y): N 117.001 117.001 119.836 -2.835 RESID 26 (Y): HA 3.941 3.941 4.047 -0.106 RESID 26 (Y): C 178.753 178.753 177.505 1.248 RESID 26 (Y): CA 64.260 64.260 61.797 2.463 RESID 26 (Y): CB 37.521 37.521 38.899 -1.378 RESID 26 (Y): H 7.693 7.693 7.958 -0.265 RESID 27 (L): N 118.657 118.657 119.348 -0.691 RESID 27 (L): HA 4.311 4.311 3.936 0.375 RESID 27 (L): CA 58.297 58.297 58.259 0.038 RESID 27 (L): CB 42.723 42.723 41.079 1.644 RESID 27 (L): H 8.339 8.339 8.847 -0.508 RESID 28 (Q): N 118.593 118.593 119.069 -0.476 RESID 28 (Q): HA 3.651 3.651 3.843 -0.192 RESID 28 (Q): C 177.282 177.282 178.574 -1.292 RESID 28 (Q): CA 58.829 58.829 58.888 -0.059 RESID 28 (Q): CB 29.648 29.648 28.369 1.279 RESID 28 (Q): H 7.970 7.970 8.225 -0.255 RESID 29 (L): N 122.111 122.111 119.678 2.433 RESID 29 (L): HA 3.944 3.944 3.712 0.232 RESID 29 (L): CA 58.666 58.666 57.621 1.045 RESID 29 (L): CB 42.008 42.008 41.338 0.670 RESID 29 (L): H 7.979 7.979 7.414 0.565 RESID 30 (Y): N 119.283 119.283 120.038 -0.755 RESID 30 (Y): C 175.775 175.775 177.267 -1.492 RESID 30 (Y): CA 59.094 59.094 60.804 -1.710 RESID 30 (Y): CB 39.073 39.073 38.281 0.792 RESID 30 (Y): H 8.093 8.093 7.547 0.546 RESID 31 (A): N 121.327 121.327 122.143 -0.816 RESID 31 (A): HA 3.368 3.368 3.863 -0.495 RESID 31 (A): C 178.955 178.955 179.124 -0.169 RESID 31 (A): CA 55.547 55.547 55.254 0.293 RESID 31 (A): CB 17.963 17.963 17.772 0.191 RESID 31 (A): H 8.394 8.394 8.210 0.184 RESID 32 (V): N 116.757 116.757 118.456 -1.699 RESID 32 (V): HA 3.260 3.260 3.538 -0.278 RESID 32 (V): CA 67.662 67.662 65.767 1.895 RESID 32 (V): CB 30.971 30.971 31.656 -0.685 RESID 32 (V): H 8.020 8.020 7.542 0.478 RESID 33 (E): N 118.775 118.775 119.923 -1.148 RESID 33 (E): HA 3.989 3.989 3.802 0.187 RESID 33 (E): C 179.746 179.746 178.908 0.838 RESID 33 (E): CA 60.003 60.003 59.278 0.725 RESID 33 (E): H 7.358 7.358 7.629 -0.271 RESID 34 (L): N 120.632 120.632 121.899 -1.267 RESID 34 (L): HA 3.649 3.649 3.738 -0.089 RESID 34 (L): C 180.336 180.336 178.787 1.549 RESID 34 (L): CA 57.675 57.675 57.566 0.109 RESID 34 (L): CB 41.588 41.588 41.246 0.342 RESID 34 (L): H 8.390 8.390 8.180 0.210 RESID 35 (I): N 121.240 121.240 117.748 3.492 RESID 35 (I): HA 3.542 3.542 3.648 -0.106 RESID 35 (I): C 178.604 178.604 177.630 0.974 RESID 35 (I): CA 65.547 65.547 64.644 0.903 RESID 35 (I): CB 38.731 38.731 37.914 0.817 RESID 35 (I): H 8.129 8.129 7.608 0.521 RESID 36 (L): N 115.637 115.637 117.268 -1.631 RESID 36 (L): HA 4.008 4.008 4.072 -0.064 RESID 36 (L): C 178.001 178.001 178.218 -0.217 RESID 36 (L): CA 56.076 56.076 56.727 -0.651 RESID 36 (L): CB 39.934 39.934 41.976 -2.042 RESID 36 (L): H 8.416 8.416 7.806 0.610 RESID 37 (S): N 114.106 114.106 111.844 2.262 RESID 37 (S): HA 3.991 3.991 4.218 -0.227 RESID 37 (S): C 173.997 173.997 175.281 -1.284 RESID 37 (S): CA 60.311 60.311 59.573 0.738 RESID 37 (S): CB 63.746 63.746 63.510 0.236 RESID 37 (S): H 7.517 7.517 7.719 -0.202 RESID 38 (E): N 123.003 123.003 122.209 0.794 RESID 38 (E): HA 4.369 4.369 4.251 0.118 RESID 38 (E): C 175.780 175.780 175.844 -0.064 RESID 38 (E): CA 55.365 55.365 55.806 -0.441 RESID 38 (E): CB 30.293 30.293 30.575 -0.281 RESID 38 (E): H 7.151 7.151 7.459 -0.308 RESID 39 (E): N 126.166 126.166 122.882 3.284 RESID 39 (E): HA 4.009 4.009 4.086 -0.077 RESID 39 (E): C 176.652 176.652 176.056 0.596 RESID 39 (E): CA 58.198 58.198 56.922 1.276 RESID 39 (E): CB 30.035 30.035 30.299 -0.264 RESID 39 (E): H 8.587 8.587 8.551 0.036 RESID 40 (D): N 120.047 120.047 120.917 -0.870 RESID 40 (D): HA 4.550 4.550 4.405 0.145 RESID 40 (D): C 175.035 175.035 175.574 -0.539 RESID 40 (D): CA 53.368 53.368 55.381 -2.013 RESID 40 (D): CB 40.023 40.023 40.986 -0.964 RESID 40 (D): H 8.504 8.504 8.500 0.004 RESID 41 (R): N 120.671 120.671 123.328 -2.657 RESID 41 (R): HA 4.389 4.389 4.628 -0.239 RESID 41 (R): C 175.755 175.755 175.720 0.035 RESID 41 (R): CA 55.008 55.008 54.475 0.533 RESID 41 (R): CB 31.549 31.549 32.576 -1.027 RESID 41 (R): H 7.672 7.672 8.219 -0.546 RESID 42 (S): N 120.330 120.330 116.194 4.136 RESID 42 (S): HA 3.837 3.837 4.330 -0.493 RESID 42 (S): CA 57.326 57.326 58.570 -1.244 RESID 42 (S): CB 65.762 65.762 64.014 1.748 RESID 42 (S): H 8.544 8.544 8.532 0.012 RESID 43 (Q): HA 3.989 3.989 3.983 0.006 RESID 43 (Q): C 178.907 178.907 177.660 1.247 RESID 43 (Q): CA 59.370 59.370 58.840 0.530 RESID 43 (Q): CB 27.963 27.963 28.465 -0.502 RESID 44 (E): N 120.328 120.328 118.403 1.925 RESID 44 (E): HA 4.013 4.013 3.928 0.085 RESID 44 (E): C 179.824 179.824 179.019 0.805 RESID 44 (E): CA 60.045 60.045 59.248 0.797 RESID 44 (E): CB 28.648 28.648 29.004 -0.356 RESID 44 (E): H 8.938 8.938 8.721 0.217 RESID 45 (M): N 121.030 121.030 117.311 3.719 RESID 45 (M): HA 4.412 4.412 4.260 0.152 RESID 45 (M): C 180.357 180.357 178.239 2.118 RESID 45 (M): CA 57.209 57.209 58.005 -0.796 RESID 45 (M): CB 32.436 32.436 32.027 0.409 RESID 45 (M): H 7.756 7.756 7.971 -0.215 RESID 46 (T): N 120.008 120.008 117.054 2.954 RESID 46 (T): HA 4.071 4.071 3.860 0.211 RESID 46 (T): CA 67.096 67.096 67.414 -0.318 RESID 46 (T): CB 68.954 68.954 68.433 0.521 RESID 46 (T): H 8.187 8.187 7.779 0.408 RESID 47 (A): HA 4.109 4.109 4.134 -0.025 RESID 47 (A): C 180.118 180.118 179.062 1.056 RESID 47 (A): CA 55.339 55.339 54.860 0.479 RESID 47 (A): CB 17.832 17.832 18.455 -0.623 RESID 47 (A): H 8.238 8.238 7.759 0.479 RESID 48 (L): N 122.093 122.093 120.651 1.442 RESID 48 (L): HA 4.263 4.263 4.048 0.215 RESID 48 (L): C 179.103 179.103 178.548 0.555 RESID 48 (L): CA 57.740 57.740 57.513 0.227 RESID 48 (L): CB 40.796 40.796 41.693 -0.897 RESID 48 (L): H 7.778 7.778 7.579 0.199 RESID 49 (A): N 120.130 120.130 119.993 0.137 RESID 49 (A): HA 3.721 3.721 3.958 -0.237 RESID 49 (A): C 178.676 178.676 179.401 -0.725 RESID 49 (A): CA 55.721 55.721 55.543 0.178 RESID 49 (A): CB 17.827 17.827 18.082 -0.255 RESID 49 (A): H 8.432 8.432 8.385 0.047 RESID 50 (T): N 113.333 113.333 112.906 0.427 RESID 50 (T): HA 3.895 3.895 3.894 0.001 RESID 50 (T): C 174.948 174.948 176.586 -1.638 RESID 50 (T): CA 67.334 67.334 66.183 1.151 RESID 50 (T): CB 68.864 68.864 67.987 0.877 RESID 50 (T): H 7.857 7.857 7.740 0.117 RESID 51 (E): N 122.698 122.698 122.477 0.221 RESID 51 (E): HA 4.068 4.068 4.035 0.033 RESID 51 (E): C 179.997 179.997 178.873 1.124 RESID 51 (E): CA 59.433 59.433 59.346 0.087 RESID 51 (E): CB 29.517 29.517 29.504 0.013 RESID 51 (E): H 7.817 7.817 7.641 0.176 RESID 52 (L): N 121.100 121.100 119.445 1.655 RESID 52 (L): HA 4.129 4.129 4.061 0.068 RESID 52 (L): CA 57.889 57.889 57.448 0.441 RESID 52 (L): CB 41.947 41.947 41.698 0.249 RESID 52 (L): H 8.628 8.628 7.726 0.902 RESID 53 (L): N 119.935 119.935 120.547 -0.612 RESID 53 (L): C 179.671 179.671 178.348 1.323 RESID 53 (L): H 8.303 8.303 7.943 0.360 RESID 54 (D): N 120.339 120.339 118.219 2.120 RESID 54 (D): C 179.106 179.106 178.358 0.748 RESID 54 (D): H 7.901 7.901 7.873 0.028 RESID 55 (T): N 120.237 120.237 116.852 3.385 RESID 55 (T): HA 3.696 3.696 4.043 -0.347 RESID 55 (T): CA 67.340 67.340 66.562 0.778 RESID 55 (T): CB 68.151 68.151 68.504 -0.353 RESID 55 (T): H 8.262 8.262 7.634 0.628 RESID 56 (I): N 123.953 123.953 121.611 2.342 RESID 56 (I): HA 3.843 3.843 3.834 0.009 RESID 56 (I): CA 65.894 65.894 63.628 2.266 RESID 56 (I): CB 38.133 38.133 36.373 1.760 RESID 56 (I): H 8.930 8.930 7.834 1.096 RESID 57 (E): CB 29.581 29.581 29.417 0.164 RESID 58 (A): HA 4.031 4.031 4.163 -0.132 RESID 58 (A): C 179.875 179.875 179.478 0.397 RESID 58 (A): CA 55.266 55.266 54.789 0.476 RESID 58 (A): CB 17.985 17.985 18.399 -0.414 RESID 58 (A): H 7.764 7.764 8.320 -0.556 RESID 59 (F): N 121.988 121.988 120.171 1.817 RESID 59 (F): HA 4.226 4.226 4.189 0.037 RESID 59 (F): CA 61.439 61.439 61.156 0.283 RESID 59 (F): CB 39.363 39.363 39.305 0.058 RESID 59 (F): H 8.159 8.159 8.648 -0.489 RESID 60 (K): HA 3.541 3.541 3.843 -0.302 RESID 60 (K): C 179.438 179.438 178.973 0.465 RESID 60 (K): CA 60.136 60.136 59.502 0.634 RESID 60 (K): CB 32.058 32.058 32.443 -0.385 RESID 61 (K): N 119.262 119.262 118.239 1.023 RESID 61 (K): HA 3.945 3.945 4.190 -0.245 RESID 61 (K): C 178.730 178.730 178.462 0.268 RESID 61 (K): CA 59.042 59.042 57.557 1.485 RESID 61 (K): CB 32.642 32.642 32.077 0.565 RESID 61 (K): H 7.832 7.832 8.028 -0.196 RESID 62 (E): N 120.790 120.790 120.591 0.199 RESID 62 (E): HA 3.935 3.935 4.006 -0.071 RESID 62 (E): C 178.424 178.424 178.120 0.304 RESID 62 (E): CA 58.714 58.714 59.037 -0.323 RESID 62 (E): CB 29.230 29.230 29.261 -0.031 RESID 62 (E): H 7.982 7.982 8.125 -0.143 RESID 63 (I): N 118.463 118.463 116.939 1.524 RESID 63 (I): HA 3.689 3.689 3.825 -0.136 RESID 63 (I): C 177.555 177.555 177.279 0.276 RESID 63 (I): CA 61.499 61.499 62.884 -1.385 RESID 63 (I): CB 36.524 36.524 38.452 -1.928 RESID 63 (I): H 7.732 7.732 7.321 0.411 RESID 64 (G): N 107.973 107.973 107.097 0.876 RESID 64 (G): C 175.271 175.271 175.094 0.177 RESID 64 (G): CA 45.902 45.902 46.157 -0.255 RESID 64 (G): H 7.661 7.661 7.870 -0.209 RESID 65 (G): N 108.464 108.464 107.323 1.141 RESID 65 (G): C 174.800 174.800 175.732 -0.932 RESID 65 (G): CA 45.646 45.646 45.368 0.278 RESID 65 (G): H 7.808 7.808 8.074 -0.266 RESID 66 (E): N 121.162 121.162 121.366 -0.204 RESID 66 (E): HA 4.105 4.105 4.100 0.005 RESID 66 (E): C 177.230 177.230 178.734 -1.504 RESID 66 (E): CA 57.224 57.224 58.904 -1.680 RESID 66 (E): CB 29.992 29.992 29.564 0.427 RESID 66 (E): H 8.203 8.203 7.770 0.433 RESID 67 (S): N 116.468 116.468 115.186 1.282 RESID 67 (S): HA 4.249 4.249 4.217 0.032 RESID 67 (S): C 174.640 174.640 176.817 -2.177 RESID 67 (S): CA 58.930 58.930 61.266 -2.336 RESID 67 (S): CB 63.912 63.912 62.941 0.971 RESID 67 (S): H 8.206 8.206 8.073 0.133 RESID 68 (E): N 122.400 122.400 119.723 2.677 RESID 68 (E): HA 4.153 4.153 3.989 0.164 RESID 68 (E): C 176.349 176.349 177.047 -0.698 RESID 68 (E): CA 56.823 56.823 58.472 -1.649 RESID 68 (E): CB 29.981 29.981 29.346 0.635 RESID 68 (E): H 8.168 8.168 8.477 -0.309 RESID 69 (A): N 124.342 124.342 120.180 4.162 RESID 69 (A): HA 4.188 4.188 4.007 0.181 RESID 69 (A): C 178.027 178.027 178.176 -0.149 RESID 69 (A): CA 52.558 52.558 53.852 -1.294 RESID 69 (A): CB 19.492 19.492 18.920 0.572 RESID 69 (A): H 7.939 7.939 7.406 0.533 RESID 70 (E): N 121.059 121.059 117.985 3.074 RESID 70 (E): HA 4.114 4.114 4.427 -0.313 RESID 70 (E): C 176.519 176.519 175.338 1.181 RESID 70 (E): CA 57.304 57.304 55.268 2.036 RESID 70 (E): CB 29.827 29.827 30.508 -0.681 RESID 70 (E): H 8.430 8.430 7.558 0.872 RESID 71 (D): N 120.274 120.274 123.036 -2.762 RESID 71 (D): HA 4.532 4.532 4.284 0.248 RESID 71 (D): C 176.369 176.369 176.824 -0.455 RESID 71 (D): CA 54.251 54.251 55.234 -0.983 RESID 71 (D): CB 40.840 40.840 39.738 1.102 RESID 71 (D): H 8.305 8.305 9.092 -0.787 RESID 72 (S): N 116.165 116.165 114.087 2.078 RESID 72 (S): HA 4.241 4.241 3.937 0.304 RESID 72 (S): C 174.567 174.567 175.369 -0.802 RESID 72 (S): CA 59.031 59.031 61.433 -2.402 RESID 72 (S): CB 64.040 64.040 63.145 0.895 RESID 72 (S): H 7.964 7.964 8.178 -0.214 RESID 73 (D): N 122.440 122.440 120.355 2.085 RESID 73 (D): HA 4.534 4.534 4.077 0.457 RESID 73 (D): C 176.882 176.882 178.029 -1.147 RESID 73 (D): CA 54.443 54.443 57.195 -2.752 RESID 73 (D): CB 41.336 41.336 39.822 1.514 RESID 73 (D): H 8.392 8.392 8.662 -0.270 RESID 74 (K): N 123.270 123.270 119.766 3.504 RESID 74 (K): HA 4.093 4.093 4.007 0.086 RESID 74 (K): C 177.608 177.608 179.012 -1.404 RESID 74 (K): CA 57.465 57.465 59.349 -1.884 RESID 74 (K): CB 32.146 32.146 32.343 -0.197 RESID 74 (K): H 8.317 8.317 7.374 0.943 RESID 75 (S): N 116.557 116.557 115.677 0.880 RESID 75 (S): HA 4.197 4.197 4.184 0.013 RESID 75 (S): C 175.988 175.988 176.396 -0.408 RESID 75 (S): CA 60.434 60.434 61.170 -0.737 RESID 75 (S): CB 63.172 63.172 62.548 0.624 RESID 75 (S): H 8.387 8.387 7.735 0.652 RESID 76 (L): N 123.910 123.910 121.455 2.455 RESID 76 (L): HA 4.170 4.170 3.907 0.263 RESID 76 (L): C 178.083 178.083 179.223 -1.140 RESID 76 (L): CA 56.492 56.492 58.115 -1.623 RESID 76 (L): CB 41.697 41.697 41.521 0.176 RESID 76 (L): H 8.059 8.059 8.016 0.043 RESID 77 (H): N 120.620 120.620 118.815 1.805 RESID 77 (H): HA 4.288 4.288 4.256 0.032 RESID 77 (H): C 177.667 177.667 178.301 -0.634 RESID 77 (H): CA 58.422 58.422 58.961 -0.539 RESID 77 (H): CB 30.264 30.264 29.986 0.278 RESID 77 (H): H 7.936 7.936 7.865 0.071 RESID 78 (V): N 121.774 121.774 120.298 1.476 RESID 78 (V): HA 3.677 3.677 3.711 -0.034 RESID 78 (V): CA 65.606 65.606 66.690 -1.084 RESID 78 (V): CB 31.864 31.864 31.626 0.238 RESID 78 (V): H 7.916 7.916 8.313 -0.397 RESID 79 (M): N 119.660 119.660 117.899 1.761 RESID 79 (M): HA 3.925 3.925 4.124 -0.199 RESID 79 (M): C 177.077 177.077 178.917 -1.840 RESID 79 (M): CA 58.862 58.862 57.421 1.441 RESID 79 (M): CB 32.852 32.852 31.090 1.762 RESID 79 (M): H 8.149 8.149 8.546 -0.397 RESID 80 (N): N 117.337 117.337 118.268 -0.931 RESID 80 (N): HA 4.138 4.138 4.793 -0.655 RESID 80 (N): C 178.133 178.133 178.538 -0.405 RESID 80 (N): CA 57.039 57.039 56.538 0.501 RESID 80 (N): CB 38.996 38.996 38.792 0.204 RESID 80 (N): H 8.202 8.202 8.801 -0.599 RESID 81 (T): N 115.517 115.517 118.164 -2.647 RESID 81 (T): HA 3.896 3.896 4.103 -0.207 RESID 81 (T): C 175.186 175.186 176.142 -0.956 RESID 81 (T): CA 66.221 66.221 66.918 -0.697 RESID 81 (T): CB 69.087 69.087 68.782 0.305 RESID 81 (T): H 7.944 7.944 8.101 -0.157 RESID 82 (L): N 119.074 119.074 120.521 -1.447 RESID 82 (L): HA 3.981 3.981 4.120 -0.139 RESID 82 (L): C 177.583 177.583 178.124 -0.541 RESID 82 (L): CA 56.540 56.540 57.467 -0.927 RESID 82 (L): CB 41.793 41.793 41.940 -0.147 RESID 82 (L): H 7.547 7.547 7.628 -0.081 RESID 83 (I): N 118.085 118.085 115.715 2.370 RESID 83 (I): HA 3.843 3.843 3.354 0.489 RESID 83 (I): C 176.413 176.413 177.078 -0.665 RESID 83 (I): CA 62.727 62.727 62.981 -0.254 RESID 83 (I): CB 37.698 37.698 38.127 -0.429 RESID 83 (I): H 7.409 7.409 7.472 -0.063 RESID 84 (H): N 116.152 116.152 114.912 1.240 RESID 84 (H): HA 4.595 4.595 4.481 0.114 RESID 84 (H): C 175.707 175.707 175.138 0.569 RESID 84 (H): CA 58.628 58.628 57.895 0.733 RESID 84 (H): CB 31.403 31.403 30.974 0.429 RESID 84 (H): H 7.194 7.194 7.881 -0.687 RESID 85 (D): N 122.322 122.322 119.936 2.386 RESID 85 (D): HA 4.534 4.534 4.800 -0.266 RESID 85 (D): C 175.580 175.580 176.433 -0.853 RESID 85 (D): CA 53.345 53.345 52.923 0.422 RESID 85 (D): CB 41.118 41.118 41.353 -0.235 RESID 85 (D): H 8.505 8.505 7.937 0.568 RESID 86 (Q): N 122.783 122.783 127.167 -4.384 RESID 86 (Q): HA 3.963 3.963 4.088 -0.125 RESID 86 (Q): C 178.581 178.581 177.906 0.675 RESID 86 (Q): CA 57.954 57.954 59.466 -1.512 RESID 86 (Q): CB 28.894 28.894 29.235 -0.341 RESID 86 (Q): H 8.803 8.803 8.721 0.082 RESID 87 (E): N 121.794 121.794 119.295 2.499 RESID 87 (E): HA 4.013 4.013 4.038 -0.025 RESID 87 (E): C 178.290 178.290 178.912 -0.622 RESID 87 (E): CA 59.038 59.038 59.560 -0.522 RESID 87 (E): CB 28.980 28.980 29.038 -0.059 RESID 87 (E): H 8.072 8.072 8.127 -0.055 RESID 88 (K): N 119.345 119.345 119.567 -0.222 RESID 88 (K): HA 3.755 3.755 4.112 -0.357 RESID 88 (K): C 180.040 180.040 178.530 1.510 RESID 88 (K): CA 59.411 59.411 59.065 0.346 RESID 88 (K): CB 32.007 32.007 31.920 0.087 RESID 88 (K): H 7.588 7.588 8.541 -0.953 RESID 89 (A): N 123.933 123.933 121.846 2.087 RESID 89 (A): HA 3.739 3.739 4.197 -0.459 RESID 89 (A): C 177.457 177.457 179.378 -1.921 RESID 89 (A): CA 55.970 55.970 55.321 0.649 RESID 89 (A): CB 18.656 18.656 18.319 0.337 RESID 89 (A): H 8.500 8.500 7.751 0.749 RESID 90 (K): N 119.244 119.244 120.011 -0.767 RESID 90 (K): HA 4.044 4.044 3.944 0.100 RESID 90 (K): C 177.774 177.774 178.796 -1.022 RESID 90 (K): CA 59.078 59.078 59.600 -0.522 RESID 90 (K): CB 30.241 30.241 32.453 -2.212 RESID 90 (K): H 6.845 6.845 8.045 -1.200 RESID 91 (I): N 117.718 117.718 116.891 0.827 RESID 91 (I): HA 3.398 3.398 3.667 -0.269 RESID 91 (I): C 177.670 177.670 177.439 0.231 RESID 91 (I): CA 63.998 63.998 64.605 -0.607 RESID 91 (I): CB 37.801 37.801 37.231 0.570 RESID 91 (I): H 7.293 7.293 8.123 -0.830 RESID 92 (Y): N 121.868 121.868 121.601 0.267 RESID 92 (Y): HA 4.123 4.123 4.053 0.070 RESID 92 (Y): C 178.781 178.781 177.570 1.211 RESID 92 (Y): CA 61.642 61.642 62.398 -0.756 RESID 92 (Y): CB 39.221 39.221 38.790 0.431 RESID 92 (Y): H 8.016 8.016 7.888 0.128 RESID 93 (M): N 118.984 118.984 118.339 0.645 RESID 93 (M): HA 3.952 3.952 4.078 -0.126 RESID 93 (M): C 179.925 179.925 178.372 1.553 RESID 93 (M): CA 57.589 57.589 59.631 -2.042 RESID 93 (M): CB 30.752 30.752 32.589 -1.837 RESID 93 (M): H 8.464 8.464 8.721 -0.257 RESID 94 (L): N 125.441 125.441 121.448 3.993 RESID 94 (L): HA 3.870 3.870 3.994 -0.124 RESID 94 (L): C 177.937 177.937 179.368 -1.431 RESID 94 (L): CA 58.761 58.761 58.086 0.675 RESID 94 (L): CB 41.762 41.762 41.315 0.447 RESID 94 (L): H 8.927 8.927 8.482 0.445 RESID 95 (N): N 119.066 119.066 118.157 0.909 RESID 95 (N): HA 4.262 4.262 4.344 -0.082 RESID 95 (N): CA 56.273 56.273 56.850 -0.577 RESID 95 (N): CB 37.605 37.605 38.593 -0.988 RESID 95 (N): H 8.691 8.691 8.079 0.612 RESID 96 (F): HA 4.665 4.665 4.248 0.417 RESID 96 (F): CA 62.071 62.071 62.101 -0.030 RESID 96 (F): H 8.317 8.317 8.090 0.227 RESID 97 (T): N 118.178 118.178 115.046 3.132 RESID 97 (T): HA 3.338 3.338 3.978 -0.640 RESID 97 (T): C 176.074 176.074 176.811 -0.737 RESID 97 (T): CA 67.986 67.986 66.058 1.928 RESID 97 (T): H 8.214 8.214 8.920 -0.706 RESID 98 (M): N 120.097 120.097 121.992 -1.895 RESID 98 (M): HA 4.403 4.403 3.982 0.421 RESID 98 (M): C 178.696 178.696 177.676 1.020 RESID 98 (M): CA 57.029 57.029 59.724 -2.695 RESID 98 (M): CB 29.898 29.898 32.433 -2.535 RESID 98 (M): H 8.885 8.885 8.873 0.012 RESID 99 (S): N 114.959 114.959 115.628 -0.669 RESID 99 (S): HA 4.199 4.199 4.149 0.050 RESID 99 (S): C 176.565 176.565 176.827 -0.262 RESID 99 (S): CA 61.965 61.965 61.479 0.486 RESID 99 (S): CB 62.565 62.565 63.005 -0.440 RESID 99 (S): H 7.515 7.515 8.034 -0.519 RESID 100 (L): N 125.380 125.380 124.014 1.366 RESID 100 (L): HA 3.776 3.776 3.893 -0.117 RESID 100 (L): C 177.689 177.689 178.332 -0.643 RESID 100 (L): CA 58.057 58.057 57.181 0.876 RESID 100 (L): CB 41.550 41.550 41.315 0.235 RESID 100 (L): H 7.400 7.400 8.437 -1.037 RESID 101 (Y): N 120.597 120.597 120.417 0.180 RESID 101 (Y): HA 4.116 4.116 3.887 0.229 RESID 101 (Y): C 176.825 176.825 177.248 -0.423 RESID 101 (Y): CA 61.888 61.888 62.524 -0.636 RESID 101 (Y): CB 38.993 38.993 38.265 0.728 RESID 101 (Y): H 8.880 8.880 8.867 0.013 RESID 102 (N): N 116.869 116.869 116.331 0.538 RESID 102 (N): HA 4.166 4.166 4.288 -0.122 RESID 102 (N): C 179.089 179.089 177.633 1.456 RESID 102 (N): CA 56.212 56.212 55.950 0.262 RESID 102 (N): CB 37.734 37.734 37.812 -0.078 RESID 102 (N): H 8.543 8.543 7.935 0.608 RESID 103 (E): N 121.259 121.259 120.863 0.396 RESID 103 (E): HA 3.986 3.986 3.919 0.067 RESID 103 (E): C 179.968 179.968 178.453 1.515 RESID 103 (E): CA 59.517 59.517 59.256 0.261 RESID 103 (E): CB 29.550 29.550 29.633 -0.083 RESID 103 (E): H 7.872 7.872 8.311 -0.439 RESID 104 (K): N 120.268 120.268 120.357 -0.089 RESID 104 (K): HA 4.046 4.046 3.906 0.140 RESID 104 (K): C 178.355 178.355 178.746 -0.391 RESID 104 (K): CA 56.735 56.735 59.548 -2.813 RESID 104 (K): CB 29.113 29.113 32.127 -3.014 RESID 104 (K): H 8.384 8.384 8.204 0.180 RESID 105 (L): N 121.622 121.622 118.925 2.697 RESID 105 (L): HA 3.741 3.741 3.734 0.007 RESID 105 (L): C 180.552 180.552 178.885 1.667 RESID 105 (L): CA 58.172 58.172 57.651 0.521 RESID 105 (L): CB 41.030 41.030 41.484 -0.454 RESID 105 (L): H 8.400 8.400 7.533 0.867 RESID 106 (K): N 119.498 119.498 118.704 0.794 RESID 106 (K): HA 3.914 3.914 3.835 0.079 RESID 106 (K): C 178.419 178.419 179.004 -0.585 RESID 106 (K): CA 59.383 59.383 60.044 -0.661 RESID 106 (K): CB 31.808 31.808 32.010 -0.202 RESID 106 (K): H 7.067 7.067 7.605 -0.538 RESID 107 (Q): N 121.405 121.405 118.891 2.514 RESID 107 (Q): HA 3.851 3.851 3.954 -0.103 RESID 107 (Q): C 177.935 177.935 178.919 -0.984 RESID 107 (Q): CA 58.481 58.481 58.792 -0.311 RESID 107 (Q): CB 26.798 26.798 28.556 -1.758 RESID 107 (Q): H 7.460 7.460 8.101 -0.641 RESID 108 (L): N 119.561 119.561 118.899 0.662 RESID 108 (L): HA 3.801 3.801 3.795 0.006 RESID 108 (L): C 179.195 179.195 178.138 1.057 RESID 108 (L): CA 58.393 58.393 57.461 0.932 RESID 108 (L): CB 41.266 41.266 41.767 -0.501 RESID 108 (L): H 8.208 8.208 7.675 0.533 RESID 109 (K): N 118.535 118.535 116.863 1.672 RESID 109 (K): HA 4.252 4.252 4.140 0.112 RESID 109 (K): C 177.726 177.726 178.065 -0.339 RESID 109 (K): CA 58.730 58.730 58.669 0.061 RESID 109 (K): CB 32.410 32.410 32.816 -0.406 RESID 109 (K): H 7.168 7.168 7.565 -0.397 RESID 110 (D): N 117.463 117.463 116.870 0.593 RESID 110 (D): HA 4.605 4.605 4.607 -0.002 RESID 110 (D): C 177.360 177.360 176.763 0.597 RESID 110 (D): CA 55.896 55.896 54.963 0.933 RESID 110 (D): CB 42.577 42.577 41.569 1.008 RESID 110 (D): H 7.861 7.861 8.403 -0.542 RESID 111 (G): N 113.059 113.059 108.495 4.564 RESID 111 (G): CA 42.052 42.052 42.765 -0.713 RESID 111 (G): H 8.479 8.479 7.786 0.693 RESID 112 (P): HA 4.463 4.463 4.076 0.387 RESID 112 (P): C 175.090 175.090 175.682 -0.592 RESID 112 (P): CA 61.364 61.364 62.045 -0.681 RESID 112 (P): CB 34.850 34.850 32.842 2.008 RESID 113 (W): N 123.164 123.164 121.966 1.198 RESID 113 (W): HA 4.710 4.710 4.737 -0.027 RESID 113 (W): C 174.605 174.605 175.092 -0.487 RESID 113 (W): CA 57.905 57.905 57.112 0.793 RESID 113 (W): CB 27.293 27.293 30.218 -2.925 RESID 113 (W): H 8.687 8.687 8.499 0.188 RESID 114 (D): N 121.356 121.356 122.353 -0.997 RESID 114 (D): HA 4.861 4.861 4.941 -0.080 RESID 114 (D): CA 52.249 52.249 52.790 -0.541 RESID 114 (D): CB 43.141 43.141 43.787 -0.646 RESID 114 (D): H 6.985 6.985 8.392 -1.407 RESID 115 (V): N 118.649 118.649 119.368 -0.719 RESID 115 (V): HA 3.842 3.842 3.890 -0.048 RESID 115 (V): C 177.739 177.739 177.585 0.154 RESID 115 (V): CA 65.569 65.569 65.950 -0.381 RESID 115 (V): CB 31.677 31.677 31.893 -0.216 RESID 115 (V): H 8.206 8.206 8.450 -0.244 RESID 116 (M): N 120.401 120.401 118.399 2.002 RESID 116 (M): HA 4.303 4.303 4.234 0.069 RESID 116 (M): C 179.269 179.269 178.464 0.805 RESID 116 (M): CA 57.634 57.634 59.013 -1.379 RESID 116 (M): CB 30.414 30.414 31.815 -1.401 RESID 116 (M): H 7.642 7.642 8.106 -0.464 RESID 117 (L): N 125.503 125.503 119.352 6.151 RESID 117 (L): HA 4.245 4.245 4.108 0.137 RESID 117 (L): C 178.445 178.445 179.404 -0.959 RESID 117 (L): CA 58.200 58.200 57.876 0.324 RESID 117 (L): CB 40.089 40.089 40.674 -0.585 RESID 117 (L): H 8.157 8.157 7.529 0.628 RESID 118 (K): N 119.052 119.052 119.648 -0.596 RESID 118 (K): HA 3.805 3.805 3.953 -0.148 RESID 118 (K): C 178.251 178.251 179.277 -1.026 RESID 118 (K): CA 60.526 60.526 60.222 0.304 RESID 118 (K): CB 32.128 32.128 32.144 -0.016 RESID 118 (K): H 7.400 7.400 7.867 -0.467 RESID 119 (R): N 117.999 117.999 119.248 -1.249 RESID 119 (R): HA 4.220 4.220 4.321 -0.101 RESID 119 (R): C 180.441 180.441 179.068 1.373 RESID 119 (R): CA 59.817 59.817 59.532 0.285 RESID 119 (R): CB 30.085 30.085 30.187 -0.102 RESID 119 (R): H 8.265 8.265 7.993 0.272 RESID 120 (S): N 118.073 118.073 116.709 1.364 RESID 120 (S): HA 4.182 4.182 4.292 -0.110 RESID 120 (S): C 176.215 176.215 176.773 -0.558 RESID 120 (S): CA 62.817 62.817 62.451 0.366 RESID 120 (S): CB 63.550 63.550 62.987 0.563 RESID 120 (S): H 8.633 8.633 7.823 0.810 RESID 121 (L): N 125.029 125.029 121.967 3.062 RESID 121 (L): HA 4.219 4.219 3.932 0.287 RESID 121 (L): C 179.679 179.679 178.572 1.107 RESID 121 (L): CA 58.849 58.849 57.977 0.872 RESID 121 (L): CB 40.774 40.774 41.351 -0.577 RESID 121 (L): H 8.313 8.313 8.070 0.243 RESID 122 (W): N 120.217 120.217 119.474 0.743 RESID 122 (W): HA 4.340 4.340 4.385 -0.045 RESID 122 (W): C 177.527 177.527 178.891 -1.364 RESID 122 (W): CA 61.758 61.758 61.261 0.497 RESID 122 (W): CB 29.648 29.648 29.096 0.552 RESID 122 (W): H 7.928 7.928 7.802 0.126 RESID 123 (C): N 119.669 119.669 119.041 0.628 RESID 123 (C): HA 4.207 4.207 4.147 0.060 RESID 123 (C): C 177.057 177.057 177.156 -0.099 RESID 123 (C): CA 62.600 62.600 63.468 -0.868 RESID 123 (C): CB 25.899 25.899 27.492 -1.593 RESID 123 (C): H 8.273 8.273 8.311 -0.038 RESID 124 (C): N 116.898 116.898 119.732 -2.834 RESID 124 (C): HA 3.848 3.848 4.096 -0.248 RESID 124 (C): C 175.759 175.759 176.595 -0.836 RESID 124 (C): CA 65.653 65.653 65.413 0.240 RESID 124 (C): CB 27.517 27.517 27.476 0.041 RESID 124 (C): H 8.122 8.122 8.416 -0.294 RESID 125 (I): N 120.498 120.498 120.924 -0.426 RESID 125 (I): HA 3.588 3.588 3.710 -0.122 RESID 125 (I): C 179.337 179.337 177.465 1.872 RESID 125 (I): CA 67.594 67.594 65.773 1.821 RESID 125 (I): CB 37.679 37.679 37.447 0.232 RESID 125 (I): H 8.092 8.092 7.925 0.167 RESID 126 (D): N 125.084 125.084 121.553 3.531 RESID 126 (D): HA 4.617 4.617 4.515 0.102 RESID 126 (D): C 178.299 178.299 179.241 -0.942 RESID 126 (D): CA 59.004 59.004 57.326 1.678 RESID 126 (D): CB 40.296 40.296 40.251 0.045 RESID 126 (D): H 9.049 9.049 7.966 1.083 RESID 127 (L): N 122.591 122.591 120.173 2.418 RESID 127 (L): HA 3.867 3.867 3.972 -0.105 RESID 127 (L): C 179.655 179.655 179.151 0.504 RESID 127 (L): CA 58.661 58.661 58.122 0.539 RESID 127 (L): CB 42.194 42.194 41.840 0.354 RESID 127 (L): H 8.888 8.888 7.865 1.023 RESID 128 (F): N 117.498 117.498 120.097 -2.599 RESID 128 (F): HA 4.322 4.322 4.220 0.102 RESID 128 (F): C 178.533 178.533 177.482 1.051 RESID 128 (F): CA 60.932 60.932 61.479 -0.547 RESID 128 (F): CB 39.053 39.053 39.476 -0.423 RESID 128 (F): H 8.947 8.947 8.185 0.762 RESID 129 (S): N 115.398 115.398 116.060 -0.662 RESID 129 (S): HA 4.046 4.046 4.298 -0.252 RESID 129 (S): C 175.168 175.168 176.974 -1.806 RESID 129 (S): CA 63.015 63.015 61.776 1.239 RESID 129 (S): H 8.578 8.578 9.071 -0.493 RESID 130 (C): N 125.556 125.556 122.224 3.332 RESID 130 (C): HA 4.109 4.109 4.207 -0.098 RESID 130 (C): C 175.294 175.294 176.786 -1.492 RESID 130 (C): CA 61.438 61.438 64.848 -3.410 RESID 130 (C): CB 27.050 27.050 27.544 -0.494 RESID 130 (C): H 8.289 8.289 8.513 -0.224 RESID 131 (I): N 120.232 120.232 120.983 -0.751 RESID 131 (I): HA 4.033 4.033 4.045 -0.012 RESID 131 (I): C 177.297 177.297 178.482 -1.185 RESID 131 (I): CA 64.652 64.652 65.424 -0.772 RESID 131 (I): CB 39.102 39.102 37.928 1.173 RESID 131 (I): H 7.943 7.943 7.780 0.163 RESID 132 (L): N 116.422 116.422 120.729 -4.307 RESID 132 (L): HA 3.845 3.845 3.865 -0.020 RESID 132 (L): C 177.816 177.816 178.419 -0.603 RESID 132 (L): CA 57.078 57.078 57.974 -0.896 RESID 132 (L): CB 42.213 42.213 41.466 0.747 RESID 132 (L): H 7.846 7.846 8.016 -0.170 RESID 133 (H): N 116.929 116.929 118.655 -1.726 RESID 133 (H): HA 4.139 4.139 4.292 -0.153 RESID 133 (H): C 178.669 178.669 177.942 0.727 RESID 133 (H): CA 59.736 59.736 59.953 -0.217 RESID 133 (H): CB 33.152 33.152 30.367 2.785 RESID 133 (H): H 7.822 7.822 8.326 -0.504 RESID 134 (L): N 116.898 116.898 121.802 -4.904 RESID 134 (L): HA 3.733 3.733 4.199 -0.466 RESID 134 (L): C 179.402 179.402 178.714 0.688 RESID 134 (L): CA 57.227 57.227 58.070 -0.843 RESID 134 (L): CB 39.539 39.539 42.239 -2.700 RESID 134 (L): H 8.688 8.688 7.957 0.731 RESID 135 (W): N 115.602 115.602 117.671 -2.069 RESID 135 (W): HA 5.008 5.008 4.613 0.395 RESID 135 (W): C 175.022 175.022 177.902 -2.880 RESID 135 (W): CA 59.426 59.426 58.430 0.996 RESID 135 (W): CB 27.085 27.085 28.820 -1.736 RESID 135 (W): H 7.638 7.638 8.508 -0.870 RESID 136 (K): N 119.721 119.721 122.945 -3.224 RESID 136 (K): HA 3.816 3.816 3.994 -0.178 RESID 136 (K): C 178.279 178.279 178.345 -0.066 RESID 136 (K): CA 60.193 60.193 59.128 1.065 RESID 136 (K): CB 33.057 33.057 31.713 1.344 RESID 136 (K): H 6.538 6.538 8.184 -1.646 RESID 137 (E): N 115.407 115.407 116.390 -0.983 RESID 137 (E): HA 4.167 4.167 4.104 0.063 RESID 137 (E): C 176.700 176.700 177.262 -0.562 RESID 137 (E): CA 57.850 57.850 58.638 -0.788 RESID 137 (E): CB 29.160 29.160 29.026 0.133 RESID 137 (E): H 8.596 8.596 8.132 0.464 RESID 138 (N): N 116.669 116.669 116.439 0.230 RESID 138 (N): HA 4.906 4.906 4.814 0.092 RESID 138 (N): C 173.481 173.481 174.902 -1.421 RESID 138 (N): CA 52.814 52.814 53.864 -1.050 RESID 138 (N): CB 40.837 40.837 39.618 1.219 RESID 138 (N): H 8.343 8.343 8.142 0.201 RESID 139 (I): N 120.703 120.703 120.546 0.157 RESID 139 (I): HA 4.344 4.344 4.313 0.031 RESID 139 (I): C 175.241 175.241 175.863 -0.622 RESID 139 (I): CA 60.792 60.792 58.761 2.031 RESID 139 (I): CB 40.274 40.274 38.462 1.812 RESID 139 (I): H 7.167 7.167 7.571 -0.404 RESID 140 (S): N 123.284 123.284 121.502 1.782 RESID 140 (S): HA 4.345 4.345 4.514 -0.169 RESID 140 (S): CA 58.095 58.095 57.258 0.837 RESID 140 (S): CB 65.370 65.370 64.653 0.716 RESID 140 (S): H 8.727 8.727 8.534 0.193 RESID 142 (T): N 113.868 113.868 115.459 -1.591 RESID 142 (T): HA 3.976 3.976 4.252 -0.276 RESID 142 (T): C 177.559 177.559 176.864 0.695 RESID 142 (T): CA 66.007 66.007 65.963 0.044 RESID 142 (T): CB 68.530 68.530 68.424 0.106 RESID 142 (T): H 8.243 8.243 8.218 0.025 RESID 143 (S): N 120.786 120.786 117.874 2.912 RESID 143 (S): C 175.844 175.844 176.930 -1.086 RESID 143 (S): CA 62.102 62.102 61.991 0.111 RESID 143 (S): CB 63.086 63.086 62.328 0.758 RESID 143 (S): H 7.915 7.915 8.195 -0.280 RESID 144 (T): N 120.946 120.946 118.606 2.340 RESID 144 (T): HA 4.299 4.299 4.040 0.259 RESID 144 (T): C 175.874 175.874 175.901 -0.027 RESID 144 (T): CA 67.487 67.487 66.763 0.724 RESID 144 (T): CB 68.485 68.485 68.715 -0.230 RESID 144 (T): H 8.746 8.746 8.580 0.166 RESID 145 (N): N 120.069 120.069 119.324 0.745 RESID 145 (N): HA 4.308 4.308 4.408 -0.100 RESID 145 (N): C 177.917 177.917 177.528 0.389 RESID 145 (N): CA 56.337 56.337 56.812 -0.475 RESID 145 (N): CB 38.100 38.100 38.516 -0.416 RESID 145 (N): H 7.940 7.940 7.833 0.107 RESID 146 (S): N 116.905 116.905 116.718 0.187 RESID 146 (S): HA 3.936 3.936 4.217 -0.281 RESID 146 (S): C 176.963 176.963 176.910 0.053 RESID 146 (S): CA 61.997 61.997 62.063 -0.066 RESID 146 (S): CB 62.879 62.879 62.692 0.187 RESID 146 (S): H 7.951 7.951 7.883 0.068 RESID 147 (L): N 123.253 123.253 121.795 1.458 RESID 147 (L): HA 3.875 3.875 4.064 -0.189 RESID 147 (L): C 178.726 178.726 179.234 -0.508 RESID 147 (L): CA 58.580 58.580 57.872 0.708 RESID 147 (L): CB 40.860 40.860 41.574 -0.714 RESID 147 (L): H 8.168 8.168 7.735 0.433 RESID 148 (Q): N 118.212 118.212 118.760 -0.548 RESID 148 (Q): HA 3.817 3.817 4.152 -0.335 RESID 148 (Q): C 179.686 179.686 178.504 1.182 RESID 148 (Q): CA 59.243 59.243 58.778 0.465 RESID 148 (Q): CB 27.720 27.720 27.970 -0.250 RESID 148 (Q): H 8.295 8.295 8.774 -0.479 RESID 149 (K): N 120.770 120.770 120.627 0.143 RESID 149 (K): HA 3.901 3.901 4.003 -0.102 RESID 149 (K): C 178.006 178.006 179.114 -1.108 RESID 149 (K): CA 59.532 59.532 59.749 -0.217 RESID 149 (K): CB 31.892 31.892 32.227 -0.335 RESID 149 (K): H 7.955 7.955 8.313 -0.358 RESID 150 (R): N 119.244 119.244 118.872 0.372 RESID 150 (R): HA 3.840 3.840 4.041 -0.201 RESID 150 (R): C 178.858 178.858 178.922 -0.064 RESID 150 (R): CA 59.371 59.371 59.590 -0.219 RESID 150 (R): CB 28.804 28.804 29.998 -1.194 RESID 150 (R): H 7.020 7.020 7.556 -0.536 RESID 151 (I): N 121.183 121.183 120.011 1.172 RESID 151 (I): HA 3.359 3.359 3.783 -0.424 RESID 151 (I): C 177.327 177.327 177.578 -0.251 RESID 151 (I): CA 67.196 67.196 65.192 2.004 RESID 151 (I): CB 38.272 38.272 37.741 0.531 RESID 151 (I): H 7.574 7.574 7.783 -0.209 RESID 152 (K): N 119.521 119.521 120.845 -1.324 RESID 152 (K): HA 3.773 3.773 3.938 -0.165 RESID 152 (K): C 178.016 178.016 178.184 -0.168 RESID 152 (K): CA 59.830 59.830 59.172 0.658 RESID 152 (K): CB 31.581 31.581 31.902 -0.321 RESID 152 (K): H 7.629 7.629 8.378 -0.749 RESID 153 (Y): N 120.178 120.178 120.264 -0.086 RESID 153 (Y): HA 4.072 4.072 4.170 -0.098 RESID 153 (Y): C 178.195 178.195 177.872 0.323 RESID 153 (Y): CA 61.316 61.316 62.078 -0.762 RESID 153 (Y): CB 37.273 37.273 38.457 -1.184 RESID 153 (Y): H 8.407 8.407 8.029 0.378 RESID 154 (C): N 117.013 117.013 118.023 -1.010 RESID 154 (C): HA 4.072 4.072 3.944 0.128 RESID 154 (C): C 176.827 176.827 176.705 0.122 RESID 154 (C): CA 65.780 65.780 64.478 1.302 RESID 154 (C): CB 28.160 28.160 27.692 0.468 RESID 154 (C): H 8.291 8.291 7.912 0.379 RESID 155 (K): N 118.753 118.753 120.624 -1.871 RESID 155 (K): HA 3.671 3.671 3.829 -0.158 RESID 155 (K): C 179.904 179.904 178.981 0.923 RESID 155 (K): CA 60.484 60.484 59.656 0.828 RESID 155 (K): CB 31.943 31.943 32.265 -0.322 RESID 155 (K): H 7.934 7.934 8.239 -0.305 RESID 156 (I): N 123.873 123.873 120.900 2.973 RESID 156 (I): HA 3.584 3.584 3.604 -0.020 RESID 156 (I): C 179.501 179.501 177.754 1.747 RESID 156 (I): CA 65.240 65.240 65.604 -0.364 RESID 156 (I): CB 37.642 37.642 37.974 -0.332 RESID 156 (I): H 8.314 8.314 8.600 -0.286 RESID 157 (Y): N 121.132 121.132 119.895 1.237 RESID 157 (Y): HA 4.165 4.165 3.911 0.254 RESID 157 (Y): C 178.558 178.558 177.380 1.178 RESID 157 (Y): CA 62.110 62.110 61.841 0.269 RESID 157 (Y): H 8.442 8.442 7.639 0.803 RESID 158 (L): N 120.964 120.964 119.689 1.275 RESID 158 (L): HA 3.912 3.912 3.728 0.184 RESID 158 (L): C 180.130 180.130 178.509 1.621 RESID 158 (L): CA 58.686 58.686 57.690 0.997 RESID 158 (L): CB 41.730 41.730 41.575 0.155 RESID 158 (L): H 8.469 8.469 7.892 0.577 RESID 159 (S): N 116.653 116.653 115.150 1.503 RESID 159 (S): HA 4.246 4.246 3.974 0.272 RESID 159 (S): CA 61.460 61.460 62.175 -0.715 RESID 159 (S): CB 62.849 62.849 62.798 0.051 RESID 159 (S): H 7.758 7.758 8.258 -0.500 RESID 160 (K): CA 57.373 57.373 59.269 -1.896 RESID 160 (K): CB 29.832 29.832 31.994 -2.162 RESID 160 (K): H 8.425 8.425 7.339 1.086 RESID 161 (L): N 121.686 121.686 118.864 2.822 RESID 161 (L): HA 4.163 4.163 3.781 0.382 RESID 161 (L): C 180.224 180.224 178.944 1.280 RESID 161 (L): CA 57.584 57.584 57.568 0.016 RESID 161 (L): CB 41.462 41.462 41.324 0.138 RESID 161 (L): H 8.323 8.323 7.297 1.026 RESID 162 (A): N 123.102 123.102 120.996 2.106 RESID 162 (A): HA 4.130 4.130 4.032 0.098 RESID 162 (A): C 179.487 179.487 179.287 0.200 RESID 162 (A): CA 54.744 54.744 54.706 0.038 RESID 162 (A): CB 18.403 18.403 18.365 0.038 RESID 162 (A): H 7.978 7.978 7.576 0.402 RESID 163 (K): N 116.069 116.069 116.249 -0.180 RESID 163 (K): HA 4.223 4.223 4.263 -0.040 RESID 163 (K): C 176.987 176.987 176.624 0.363 RESID 163 (K): CA 56.606 56.606 56.316 0.290 RESID 163 (K): CB 33.206 33.206 32.728 0.478 RESID 163 (K): H 7.697 7.697 7.728 -0.031 RESID 164 (G): N 108.540 108.540 107.132 1.408 RESID 164 (G): C 174.721 174.721 173.898 0.823 RESID 164 (G): CA 45.791 45.791 44.879 0.912 RESID 164 (G): H 7.772 7.772 7.540 0.232 RESID 165 (E): N 119.886 119.886 120.750 -0.864 RESID 165 (E): HA 4.050 4.050 4.375 -0.325 RESID 165 (E): C 176.027 176.027 174.996 1.031 RESID 165 (E): CA 56.853 56.853 55.054 1.799 RESID 165 (E): CB 30.338 30.338 30.918 -0.580 RESID 165 (E): H 8.065 8.065 7.737 0.328 RESID 166 (I): N 117.926 117.926 122.912 -4.986 RESID 166 (I): HA 3.902 3.902 3.805 0.097 RESID 166 (I): C 174.138 174.138 176.249 -2.111 RESID 166 (I): CA 60.455 60.455 59.118 1.337 RESID 166 (I): CB 40.202 40.202 38.281 1.921 RESID 166 (I): H 7.282 7.282 8.181 -0.899 N HA C CA CB H RESID 3 (S): 0.500 -0.022 0.333 -0.979 0.436 -0.701 RESID 4 (N): 2.638 -0.052 -0.863 -0.433 0.991 -0.284 RESID 5 (A): -0.477 -0.568 -0.852 0.870 -0.542 0.946 RESID 6 (A): -3.782 -0.211 1.045 0.376 -0.355 0.137 RESID 7 (R): 1.946 -0.194 0.635 0.990 -0.383 -0.704 RESID 8 (V): 3.216 -0.471 -0.059 1.097 0.140 0.342 RESID 9 (V): 0.125 -0.306 -0.381 0.862 0.875 0.608 RESID 10 (A): 0.551 -0.099 1.359 -0.180 -0.601 -0.028 RESID 11 (T): 5.099 -0.256 -0.643 0.649 -0.240 0.400 RESID 12 (A): 0.556 0.280 -0.028 0.679 0.982 0.382 RESID 13 (K): -1.355 ----- 0.868 -0.899 -0.792 0.132 RESID 14 (D): 1.825 -0.138 0.695 0.498 -0.662 -0.055 RESID 15 (F): 1.229 0.108 0.220 1.089 -1.144 -0.745 RESID 16 (D): 1.819 -0.476 1.080 1.072 1.030 0.203 RESID 17 (K): -0.566 -0.058 0.401 0.066 0.075 0.090 RESID 18 (V): -6.696 0.487 -0.319 -2.192 -0.885 -0.375 RESID 19 (G): 2.035 ----- 0.184 0.572 ----- 0.057 RESID 20 (L): 3.782 -0.303 0.535 -0.629 0.360 0.148 RESID 21 (G): -2.518 ----- 0.060 -0.385 ----- -0.024 RESID 22 (I): -0.551 0.086 -1.203 -2.021 -1.030 0.473 RESID 23 (I): 0.577 -0.203 0.079 1.082 0.028 -0.745 RESID 24 (G): -5.636 ----- -0.312 0.561 ----- -0.892 RESID 25 (Y): 0.408 0.064 -1.125 0.254 -0.294 -0.382 RESID 26 (Y): -2.835 -0.106 1.248 2.463 -1.378 -0.265 RESID 27 (L): -0.691 0.375 ----- 0.038 1.644 -0.508 RESID 28 (Q): -0.476 -0.192 -1.292 -0.059 1.279 -0.255 RESID 29 (L): 2.433 0.232 ----- 1.045 0.670 0.565 RESID 30 (Y): -0.755 ----- -1.492 -1.710 0.792 0.546 RESID 31 (A): -0.816 -0.495 -0.169 0.293 0.191 0.184 RESID 32 (V): -1.699 -0.278 ----- 1.895 -0.685 0.478 RESID 33 (E): -1.148 0.187 0.838 0.725 ----- -0.271 RESID 34 (L): -1.267 -0.089 1.549 0.109 0.342 0.210 RESID 35 (I): 3.492 -0.106 0.974 0.903 0.817 0.521 RESID 36 (L): -1.631 -0.064 -0.217 -0.651 -2.042 0.610 RESID 37 (S): 2.262 -0.227 -1.284 0.738 0.236 -0.202 RESID 38 (E): 0.794 0.118 -0.064 -0.441 -0.281 -0.308 RESID 39 (E): 3.284 -0.077 0.596 1.276 -0.264 0.036 RESID 40 (D): -0.870 0.145 -0.539 -2.013 -0.964 0.004 RESID 41 (R): -2.657 -0.239 0.035 0.533 -1.027 -0.546 RESID 42 (S): 4.136 -0.493 ----- -1.244 1.748 0.012 RESID 43 (Q): ----- 0.006 1.247 0.530 -0.502 ----- RESID 44 (E): 1.925 0.085 0.805 0.797 -0.356 0.217 RESID 45 (M): 3.719 0.152 2.118 -0.796 0.409 -0.215 RESID 46 (T): 2.954 0.211 ----- -0.318 0.521 0.408 RESID 47 (A): ----- -0.025 1.056 0.479 -0.623 0.479 RESID 48 (L): 1.442 0.215 0.555 0.227 -0.897 0.199 RESID 49 (A): 0.137 -0.237 -0.725 0.178 -0.255 0.047 RESID 50 (T): 0.427 0.001 -1.638 1.151 0.877 0.117 RESID 51 (E): 0.221 0.033 1.124 0.087 0.013 0.176 RESID 52 (L): 1.655 0.068 ----- 0.441 0.249 0.902 RESID 53 (L): -0.612 ----- 1.323 ----- ----- 0.360 RESID 54 (D): 2.120 ----- 0.748 ----- ----- 0.028 RESID 55 (T): 3.385 -0.347 ----- 0.778 -0.353 0.628 RESID 56 (I): 2.342 0.009 ----- 2.266 1.760 1.096 RESID 57 (E): ----- ----- ----- ----- 0.164 ----- RESID 58 (A): ----- -0.132 0.397 0.476 -0.414 -0.556 RESID 59 (F): 1.817 0.037 ----- 0.283 0.058 -0.489 RESID 60 (K): ----- -0.302 0.465 0.634 -0.385 ----- RESID 61 (K): 1.023 -0.245 0.268 1.485 0.565 -0.196 RESID 62 (E): 0.199 -0.071 0.304 -0.323 -0.031 -0.143 RESID 63 (I): 1.524 -0.136 0.276 -1.385 -1.928 0.411 RESID 64 (G): 0.876 ----- 0.177 -0.255 ----- -0.209 RESID 65 (G): 1.141 ----- -0.932 0.278 ----- -0.266 RESID 66 (E): -0.204 0.005 -1.504 -1.680 0.427 0.433 RESID 67 (S): 1.282 0.032 -2.177 -2.336 0.971 0.133 RESID 68 (E): 2.677 0.164 -0.698 -1.649 0.635 -0.309 RESID 69 (A): 4.162 0.181 -0.149 -1.294 0.572 0.533 RESID 70 (E): 3.074 -0.313 1.181 2.036 -0.681 0.872 RESID 71 (D): -2.762 0.248 -0.455 -0.983 1.102 -0.787 RESID 72 (S): 2.078 0.304 -0.802 -2.402 0.895 -0.214 RESID 73 (D): 2.085 0.457 -1.147 -2.752 1.514 -0.270 RESID 74 (K): 3.504 0.086 -1.404 -1.884 -0.197 0.943 RESID 75 (S): 0.880 0.013 -0.408 -0.737 0.624 0.652 RESID 76 (L): 2.455 0.263 -1.140 -1.623 0.176 0.043 RESID 77 (H): 1.805 0.032 -0.634 -0.539 0.278 0.071 RESID 78 (V): 1.476 -0.034 ----- -1.084 0.238 -0.397 RESID 79 (M): 1.761 -0.199 -1.840 1.441 1.762 -0.397 RESID 80 (N): -0.931 -0.655 -0.405 0.501 0.204 -0.599 RESID 81 (T): -2.647 -0.207 -0.956 -0.697 0.305 -0.157 RESID 82 (L): -1.447 -0.139 -0.541 -0.927 -0.147 -0.081 RESID 83 (I): 2.370 0.489 -0.665 -0.254 -0.429 -0.063 RESID 84 (H): 1.240 0.114 0.569 0.733 0.429 -0.687 RESID 85 (D): 2.386 -0.266 -0.853 0.422 -0.235 0.568 RESID 86 (Q): -4.384 -0.125 0.675 -1.512 -0.341 0.082 RESID 87 (E): 2.499 -0.025 -0.622 -0.522 -0.059 -0.055 RESID 88 (K): -0.222 -0.357 1.510 0.346 0.087 -0.953 RESID 89 (A): 2.087 -0.459 -1.921 0.649 0.337 0.749 RESID 90 (K): -0.767 0.100 -1.022 -0.522 -2.212 -1.200 RESID 91 (I): 0.827 -0.269 0.231 -0.607 0.570 -0.830 RESID 92 (Y): 0.267 0.070 1.211 -0.756 0.431 0.128 RESID 93 (M): 0.645 -0.126 1.553 -2.042 -1.837 -0.257 RESID 94 (L): 3.993 -0.124 -1.431 0.675 0.447 0.445 RESID 95 (N): 0.909 -0.082 ----- -0.577 -0.988 0.612 RESID 96 (F): ----- 0.417 ----- -0.030 ----- 0.227 RESID 97 (T): 3.132 -0.640 -0.737 1.928 ----- -0.706 RESID 98 (M): -1.895 0.421 1.020 -2.695 -2.535 0.012 RESID 99 (S): -0.669 0.050 -0.262 0.486 -0.440 -0.519 RESID 100 (L): 1.366 -0.117 -0.643 0.876 0.235 -1.037 RESID 101 (Y): 0.180 0.229 -0.423 -0.636 0.728 0.013 RESID 102 (N): 0.538 -0.122 1.456 0.262 -0.078 0.608 RESID 103 (E): 0.396 0.067 1.515 0.261 -0.083 -0.439 RESID 104 (K): -0.089 0.140 -0.391 -2.813 -3.014 0.180 RESID 105 (L): 2.697 0.007 1.667 0.521 -0.454 0.867 RESID 106 (K): 0.794 0.079 -0.585 -0.661 -0.202 -0.538 RESID 107 (Q): 2.514 -0.103 -0.984 -0.311 -1.758 -0.641 RESID 108 (L): 0.662 0.006 1.057 0.932 -0.501 0.533 RESID 109 (K): 1.672 0.112 -0.339 0.061 -0.406 -0.397 RESID 110 (D): 0.593 -0.002 0.597 0.933 1.008 -0.542 RESID 111 (G): 4.564 ----- ----- -0.713 ----- 0.693 RESID 112 (P): ----- 0.387 -0.592 -0.681 2.008 ----- RESID 113 (W): 1.198 -0.027 -0.487 0.793 -2.925 0.188 RESID 114 (D): -0.997 -0.080 ----- -0.541 -0.646 -1.407 RESID 115 (V): -0.719 -0.048 0.154 -0.381 -0.216 -0.244 RESID 116 (M): 2.002 0.069 0.805 -1.379 -1.401 -0.464 RESID 117 (L): 6.151 0.137 -0.959 0.324 -0.585 0.628 RESID 118 (K): -0.596 -0.148 -1.026 0.304 -0.016 -0.467 RESID 119 (R): -1.249 -0.101 1.373 0.285 -0.102 0.272 RESID 120 (S): 1.364 -0.110 -0.558 0.366 0.563 0.810 RESID 121 (L): 3.062 0.287 1.107 0.872 -0.577 0.243 RESID 122 (W): 0.743 -0.045 -1.364 0.497 0.552 0.126 RESID 123 (C): 0.628 0.060 -0.099 -0.868 -1.593 -0.038 RESID 124 (C): -2.834 -0.248 -0.836 0.240 0.041 -0.294 RESID 125 (I): -0.426 -0.122 1.872 1.821 0.232 0.167 RESID 126 (D): 3.531 0.102 -0.942 1.678 0.045 1.083 RESID 127 (L): 2.418 -0.105 0.504 0.539 0.354 1.023 RESID 128 (F): -2.599 0.102 1.051 -0.547 -0.423 0.762 RESID 129 (S): -0.662 -0.252 -1.806 1.239 ----- -0.493 RESID 130 (C): 3.332 -0.098 -1.492 -3.410 -0.494 -0.224 RESID 131 (I): -0.751 -0.012 -1.185 -0.772 1.173 0.163 RESID 132 (L): -4.307 -0.020 -0.603 -0.896 0.747 -0.170 RESID 133 (H): -1.726 -0.153 0.727 -0.217 2.785 -0.504 RESID 134 (L): -4.904 -0.466 0.688 -0.843 -2.700 0.731 RESID 135 (W): -2.069 0.395 -2.880 0.996 -1.736 -0.870 RESID 136 (K): -3.224 -0.178 -0.066 1.065 1.344 -1.646 RESID 137 (E): -0.983 0.063 -0.562 -0.788 0.133 0.464 RESID 138 (N): 0.230 0.092 -1.421 -1.050 1.219 0.201 RESID 139 (I): 0.157 0.031 -0.622 2.031 1.812 -0.404 RESID 140 (S): 1.782 -0.169 ----- 0.837 0.716 0.193 RESID 142 (T): -1.591 -0.276 0.695 0.044 0.106 0.025 RESID 143 (S): 2.912 ----- -1.086 0.111 0.758 -0.280 RESID 144 (T): 2.340 0.259 -0.027 0.724 -0.230 0.166 RESID 145 (N): 0.745 -0.100 0.389 -0.475 -0.416 0.107 RESID 146 (S): 0.187 -0.281 0.053 -0.066 0.187 0.068 RESID 147 (L): 1.458 -0.189 -0.508 0.708 -0.714 0.433 RESID 148 (Q): -0.548 -0.335 1.182 0.465 -0.250 -0.479 RESID 149 (K): 0.143 -0.102 -1.108 -0.217 -0.335 -0.358 RESID 150 (R): 0.372 -0.201 -0.064 -0.219 -1.194 -0.536 RESID 151 (I): 1.172 -0.424 -0.251 2.004 0.531 -0.209 RESID 152 (K): -1.324 -0.165 -0.168 0.658 -0.321 -0.749 RESID 153 (Y): -0.086 -0.098 0.323 -0.762 -1.184 0.378 RESID 154 (C): -1.010 0.128 0.122 1.302 0.468 0.379 RESID 155 (K): -1.871 -0.158 0.923 0.828 -0.322 -0.305 RESID 156 (I): 2.973 -0.020 1.747 -0.364 -0.332 -0.286 RESID 157 (Y): 1.237 0.254 1.178 0.269 ----- 0.803 RESID 158 (L): 1.275 0.184 1.621 0.997 0.155 0.577 RESID 159 (S): 1.503 0.272 ----- -0.715 0.051 -0.500 RESID 160 (K): ----- ----- ----- -1.896 -2.162 1.086 RESID 161 (L): 2.822 0.382 1.280 0.016 0.138 1.026 RESID 162 (A): 2.106 0.098 0.200 0.038 0.038 0.402 RESID 163 (K): -0.180 -0.040 0.363 0.290 0.478 -0.031 RESID 164 (G): 1.408 ----- 0.823 0.912 ----- 0.232 RESID 165 (E): -0.864 -0.325 1.031 1.799 -0.580 0.328 RESID 166 (I): -4.986 0.097 -2.111 1.337 1.921 -0.899 DATA CS_STAT_INFO N RMS: 2.226 ppm Count: 156 Average Difference: -0.561 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 150 Average Difference: 0.043 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 146 Average Difference: 0.026 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 161 Average Difference: -0.005 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 150 Average Difference: 0.049 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 160 Average Difference: -0.010 +/- 0.529 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 124.846 -2.035 RESID 2 (A): HA 4.023 4.023 3.951 0.072 RESID 2 (A): C 179.915 179.915 179.155 0.760 RESID 2 (A): CA 55.117 55.117 55.460 -0.343 RESID 2 (A): CB 18.539 18.539 18.206 0.333 RESID 2 (A): H 8.509 8.509 8.772 -0.263 RESID 3 (S): N 115.308 115.308 114.337 0.971 RESID 3 (S): HA 4.097 4.097 4.240 -0.143 RESID 3 (S): C 176.706 176.706 176.340 0.366 RESID 3 (S): CA 60.665 60.665 61.174 -0.509 RESID 3 (S): CB 62.710 62.710 62.024 0.686 RESID 3 (S): H 7.996 7.996 8.543 -0.547 RESID 4 (N): N 122.688 122.688 119.688 3.000 RESID 4 (N): HA 4.304 4.304 4.405 -0.101 RESID 4 (N): C 176.258 176.258 177.381 -1.123 RESID 4 (N): CA 55.701 55.701 55.968 -0.267 RESID 4 (N): CB 38.177 38.177 37.536 0.641 RESID 4 (N): H 8.075 8.075 8.302 -0.227 RESID 5 (A): N 121.900 121.900 122.944 -1.044 RESID 5 (A): HA 3.575 3.575 3.978 -0.403 RESID 5 (A): C 178.475 178.475 178.915 -0.440 RESID 5 (A): CA 55.833 55.833 55.028 0.805 RESID 5 (A): CB 17.615 17.615 18.333 -0.718 RESID 5 (A): H 8.659 8.659 7.673 0.986 RESID 6 (A): N 117.768 117.768 121.530 -3.762 RESID 6 (A): HA 3.787 3.787 3.988 -0.201 RESID 6 (A): C 180.494 180.494 179.450 1.044 RESID 6 (A): CA 55.350 55.350 54.997 0.353 RESID 6 (A): CB 17.902 17.902 18.233 -0.331 RESID 6 (A): H 7.864 7.864 7.728 0.136 RESID 7 (R): N 121.173 121.173 119.175 1.998 RESID 7 (R): HA 3.903 3.903 4.095 -0.192 RESID 7 (R): C 179.189 179.189 178.551 0.638 RESID 7 (R): CA 59.312 59.312 58.323 0.989 RESID 7 (R): CB 29.222 29.222 29.593 -0.371 RESID 7 (R): H 7.514 7.514 8.000 -0.486 RESID 8 (V): N 122.979 122.979 119.860 3.119 RESID 8 (V): HA 3.253 3.253 3.727 -0.474 RESID 8 (V): C 177.821 177.821 177.869 -0.048 RESID 8 (V): CA 67.772 67.772 66.621 1.151 RESID 8 (V): CB 31.441 31.441 31.256 0.185 RESID 8 (V): H 8.101 8.101 7.747 0.354 RESID 9 (V): N 119.801 119.801 119.832 -0.031 RESID 9 (V): HA 3.266 3.266 3.592 -0.326 RESID 9 (V): C 177.373 177.373 177.796 -0.423 RESID 9 (V): CA 67.484 67.484 66.370 1.114 RESID 9 (V): CB 31.625 31.625 30.487 1.138 RESID 9 (V): H 8.362 8.362 7.800 0.562 RESID 10 (A): N 122.360 122.360 121.858 0.502 RESID 10 (A): HA 3.936 3.936 4.030 -0.094 RESID 10 (A): C 180.762 180.762 179.444 1.318 RESID 10 (A): CA 55.444 55.444 55.649 -0.205 RESID 10 (A): CB 17.737 17.737 18.318 -0.581 RESID 10 (A): H 7.776 7.776 7.792 -0.016 RESID 11 (T): N 117.376 117.376 112.310 5.066 RESID 11 (T): HA 3.816 3.816 4.057 -0.241 RESID 11 (T): C 175.775 175.775 176.423 -0.648 RESID 11 (T): CA 66.509 66.509 65.850 0.659 RESID 11 (T): CB 68.588 68.588 68.754 -0.166 RESID 11 (T): H 8.180 8.180 7.766 0.414 RESID 12 (A): N 125.308 125.308 124.784 0.524 RESID 12 (A): HA 3.997 3.997 3.774 0.223 RESID 12 (A): C 179.399 179.399 179.454 -0.055 RESID 12 (A): CA 56.076 56.076 55.367 0.709 RESID 12 (A): CB 19.244 19.244 18.254 0.990 RESID 12 (A): H 8.671 8.671 8.342 0.329 RESID 13 (K): N 116.977 116.977 118.567 -1.590 RESID 13 (K): C 179.646 179.646 178.803 0.843 RESID 13 (K): CA 58.921 58.921 59.901 -0.980 RESID 13 (K): CB 31.443 31.443 32.225 -0.782 RESID 13 (K): H 8.061 8.061 8.075 -0.014 RESID 14 (D): N 121.988 121.988 120.098 1.890 RESID 14 (D): HA 4.353 4.353 4.498 -0.145 RESID 14 (D): C 179.446 179.446 178.789 0.657 RESID 14 (D): CA 57.509 57.509 57.014 0.495 RESID 14 (D): CB 40.001 40.001 40.687 -0.686 RESID 14 (D): H 7.669 7.669 7.713 -0.044 RESID 15 (F): N 119.588 119.588 118.440 1.148 RESID 15 (F): HA 4.344 4.344 4.246 0.098 RESID 15 (F): C 178.373 178.373 178.124 0.249 RESID 15 (F): CA 62.237 62.237 61.113 1.124 RESID 15 (F): CB 37.496 37.496 38.654 -1.157 RESID 15 (F): H 7.913 7.913 8.749 -0.836 RESID 16 (D): N 121.705 121.705 119.912 1.793 RESID 16 (D): HA 3.995 3.995 4.474 -0.479 RESID 16 (D): C 180.071 180.071 179.038 1.033 RESID 16 (D): CA 58.149 58.149 57.134 1.015 RESID 16 (D): CB 41.487 41.487 40.420 1.067 RESID 16 (D): H 8.324 8.324 8.447 -0.123 RESID 17 (K): N 118.825 118.825 119.235 -0.410 RESID 17 (K): HA 4.037 4.037 4.112 -0.075 RESID 17 (K): C 178.407 178.407 178.145 0.262 RESID 17 (K): CA 59.061 59.061 58.950 0.111 RESID 17 (K): CB 32.584 32.584 32.557 0.027 RESID 17 (K): H 7.834 7.834 7.762 0.072 RESID 18 (V): N 110.562 110.562 117.235 -6.673 RESID 18 (V): HA 4.516 4.516 4.019 0.497 RESID 18 (V): C 176.144 176.144 176.458 -0.314 RESID 18 (V): CA 60.874 60.874 63.029 -2.155 RESID 18 (V): CB 31.160 31.160 32.147 -0.987 RESID 18 (V): H 7.185 7.185 7.583 -0.398 RESID 19 (G): N 109.272 109.272 107.596 1.676 RESID 19 (G): C 175.043 175.043 174.946 0.097 RESID 19 (G): CA 45.831 45.831 45.425 0.407 RESID 19 (G): H 7.723 7.723 7.804 -0.081 RESID 20 (L): N 125.428 125.428 121.482 3.946 RESID 20 (L): HA 4.320 4.320 4.678 -0.358 RESID 20 (L): C 177.949 177.949 177.485 0.464 RESID 20 (L): CA 52.804 52.804 53.439 -0.635 RESID 20 (L): CB 39.917 39.917 39.651 0.266 RESID 20 (L): H 8.083 8.083 8.050 0.033 RESID 21 (G): N 107.804 107.804 110.205 -2.401 RESID 21 (G): C 176.278 176.278 176.309 -0.031 RESID 21 (G): CA 47.294 47.294 47.691 -0.397 RESID 21 (G): H 7.982 7.982 7.918 0.064 RESID 22 (I): N 121.319 121.319 121.731 -0.412 RESID 22 (I): HA 3.910 3.910 3.908 0.002 RESID 22 (I): C 176.604 176.604 177.761 -1.157 RESID 22 (I): CA 61.446 61.446 63.525 -2.079 RESID 22 (I): CB 35.566 35.566 36.816 -1.250 RESID 22 (I): H 8.478 8.478 8.059 0.419 RESID 23 (I): N 120.377 120.377 119.884 0.493 RESID 23 (I): HA 3.713 3.713 3.850 -0.137 RESID 23 (I): C 178.581 178.581 178.354 0.227 RESID 23 (I): CA 64.246 64.246 63.301 0.945 RESID 23 (I): CB 36.199 36.199 36.229 -0.030 RESID 23 (I): H 6.869 6.869 7.648 -0.779 RESID 24 (G): N 103.449 103.449 108.309 -4.860 RESID 24 (G): C 175.308 175.308 175.686 -0.378 RESID 24 (G): CA 47.943 47.943 47.228 0.715 RESID 24 (G): H 7.488 7.488 8.109 -0.621 RESID 25 (Y): N 124.685 124.685 124.150 0.535 RESID 25 (Y): HA 3.666 3.666 3.814 -0.148 RESID 25 (Y): C 176.208 176.208 177.117 -0.909 RESID 25 (Y): CA 61.371 61.371 60.740 0.631 RESID 25 (Y): CB 38.267 38.267 38.264 0.003 RESID 25 (Y): H 7.931 7.931 8.082 -0.151 RESID 26 (Y): N 117.001 117.001 119.854 -2.853 RESID 26 (Y): HA 3.941 3.941 3.994 -0.053 RESID 26 (Y): C 178.753 178.753 177.470 1.283 RESID 26 (Y): CA 64.260 64.260 62.066 2.194 RESID 26 (Y): CB 37.521 37.521 38.744 -1.223 RESID 26 (Y): H 7.693 7.693 7.924 -0.231 RESID 27 (L): N 118.657 118.657 117.175 1.482 RESID 27 (L): HA 4.311 4.311 3.983 0.328 RESID 27 (L): CA 58.297 58.297 57.926 0.371 RESID 27 (L): CB 42.723 42.723 40.779 1.944 RESID 27 (L): H 8.339 8.339 7.999 0.340 RESID 28 (Q): N 118.593 118.593 118.851 -0.258 RESID 28 (Q): HA 3.651 3.651 3.780 -0.129 RESID 28 (Q): C 177.282 177.282 178.482 -1.200 RESID 28 (Q): CA 58.829 58.829 59.072 -0.243 RESID 28 (Q): CB 29.648 29.648 28.467 1.181 RESID 28 (Q): H 7.970 7.970 7.608 0.362 RESID 29 (L): N 122.111 122.111 119.494 2.617 RESID 29 (L): HA 3.944 3.944 3.715 0.229 RESID 29 (L): CA 58.666 58.666 57.548 1.118 RESID 29 (L): CB 42.008 42.008 41.245 0.763 RESID 29 (L): H 7.979 7.979 7.282 0.697 RESID 30 (Y): N 119.283 119.283 120.206 -0.923 RESID 30 (Y): C 175.775 175.775 177.245 -1.470 RESID 30 (Y): CA 59.094 59.094 60.673 -1.579 RESID 30 (Y): CB 39.073 39.073 38.333 0.740 RESID 30 (Y): H 8.093 8.093 7.561 0.532 RESID 31 (A): N 121.327 121.327 122.249 -0.922 RESID 31 (A): HA 3.368 3.368 3.822 -0.454 RESID 31 (A): C 178.955 178.955 178.837 0.118 RESID 31 (A): CA 55.547 55.547 55.313 0.234 RESID 31 (A): CB 17.963 17.963 18.174 -0.211 RESID 31 (A): H 8.394 8.394 8.417 -0.023 RESID 32 (V): N 116.757 116.757 118.387 -1.630 RESID 32 (V): HA 3.260 3.260 3.535 -0.275 RESID 32 (V): CA 67.662 67.662 65.678 1.984 RESID 32 (V): CB 30.971 30.971 31.636 -0.665 RESID 32 (V): H 8.020 8.020 7.600 0.420 RESID 33 (E): N 118.775 118.775 119.625 -0.850 RESID 33 (E): HA 3.989 3.989 3.782 0.207 RESID 33 (E): C 179.746 179.746 178.947 0.799 RESID 33 (E): CA 60.003 60.003 59.338 0.665 RESID 33 (E): H 7.358 7.358 7.532 -0.174 RESID 34 (L): N 120.632 120.632 121.623 -0.991 RESID 34 (L): HA 3.649 3.649 3.839 -0.190 RESID 34 (L): C 180.336 180.336 178.480 1.856 RESID 34 (L): CA 57.675 57.675 57.611 0.064 RESID 34 (L): CB 41.588 41.588 41.712 -0.124 RESID 34 (L): H 8.390 8.390 7.863 0.527 RESID 35 (I): N 121.240 121.240 118.759 2.481 RESID 35 (I): HA 3.542 3.542 3.579 -0.037 RESID 35 (I): C 178.604 178.604 178.318 0.286 RESID 35 (I): CA 65.547 65.547 65.217 0.330 RESID 35 (I): CB 38.731 38.731 37.675 1.056 RESID 35 (I): H 8.129 8.129 7.610 0.519 RESID 36 (L): N 115.637 115.637 117.880 -2.243 RESID 36 (L): HA 4.008 4.008 4.013 -0.005 RESID 36 (L): C 178.001 178.001 177.919 0.082 RESID 36 (L): CA 56.076 56.076 57.124 -1.048 RESID 36 (L): CB 39.934 39.934 41.619 -1.685 RESID 36 (L): H 8.416 8.416 7.746 0.670 RESID 37 (S): N 114.106 114.106 112.137 1.969 RESID 37 (S): HA 3.991 3.991 4.210 -0.219 RESID 37 (S): C 173.997 173.997 175.506 -1.509 RESID 37 (S): CA 60.311 60.311 59.360 0.951 RESID 37 (S): CB 63.746 63.746 63.605 0.141 RESID 37 (S): H 7.517 7.517 7.616 -0.099 RESID 38 (E): N 123.003 123.003 122.194 0.809 RESID 38 (E): HA 4.369 4.369 4.324 0.045 RESID 38 (E): C 175.780 175.780 176.319 -0.539 RESID 38 (E): CA 55.365 55.365 56.186 -0.821 RESID 38 (E): CB 30.293 30.293 30.337 -0.044 RESID 38 (E): H 7.151 7.151 7.484 -0.333 RESID 39 (E): N 126.166 126.166 122.031 4.135 RESID 39 (E): HA 4.009 4.009 4.140 -0.131 RESID 39 (E): C 176.652 176.652 176.047 0.605 RESID 39 (E): CA 58.198 58.198 56.492 1.706 RESID 39 (E): CB 30.035 30.035 30.310 -0.275 RESID 39 (E): H 8.587 8.587 8.382 0.205 RESID 40 (D): N 120.047 120.047 121.745 -1.698 RESID 40 (D): HA 4.550 4.550 4.444 0.106 RESID 40 (D): C 175.035 175.035 175.938 -0.903 RESID 40 (D): CA 53.368 53.368 55.108 -1.740 RESID 40 (D): CB 40.023 40.023 40.768 -0.745 RESID 40 (D): H 8.504 8.504 8.523 -0.019 RESID 41 (R): N 120.671 120.671 122.767 -2.096 RESID 41 (R): HA 4.389 4.389 4.601 -0.212 RESID 41 (R): C 175.755 175.755 175.611 0.144 RESID 41 (R): CA 55.008 55.008 54.413 0.595 RESID 41 (R): CB 31.549 31.549 32.956 -1.407 RESID 41 (R): H 7.672 7.672 8.261 -0.589 RESID 42 (S): N 120.330 120.330 116.091 4.239 RESID 42 (S): HA 3.837 3.837 4.336 -0.499 RESID 42 (S): CA 57.326 57.326 58.441 -1.115 RESID 42 (S): CB 65.762 65.762 64.014 1.748 RESID 42 (S): H 8.544 8.544 8.195 0.349 RESID 43 (Q): HA 3.989 3.989 3.977 0.012 RESID 43 (Q): C 178.907 178.907 177.738 1.169 RESID 43 (Q): CA 59.370 59.370 58.439 0.931 RESID 43 (Q): CB 27.963 27.963 28.592 -0.629 RESID 44 (E): N 120.328 120.328 120.043 0.285 RESID 44 (E): HA 4.013 4.013 3.955 0.058 RESID 44 (E): C 179.824 179.824 178.529 1.295 RESID 44 (E): CA 60.045 60.045 59.156 0.889 RESID 44 (E): CB 28.648 28.648 29.322 -0.674 RESID 44 (E): H 8.938 8.938 7.690 1.248 RESID 45 (M): N 121.030 121.030 117.557 3.473 RESID 45 (M): HA 4.412 4.412 4.196 0.216 RESID 45 (M): C 180.357 180.357 177.905 2.452 RESID 45 (M): CA 57.209 57.209 59.192 -1.983 RESID 45 (M): CB 32.436 32.436 32.547 -0.112 RESID 45 (M): H 7.756 7.756 7.822 -0.066 RESID 46 (T): N 120.008 120.008 116.290 3.718 RESID 46 (T): HA 4.071 4.071 3.903 0.168 RESID 46 (T): CA 67.096 67.096 66.644 0.452 RESID 46 (T): CB 68.954 68.954 68.373 0.581 RESID 46 (T): H 8.187 8.187 7.459 0.728 RESID 47 (A): HA 4.109 4.109 4.108 0.001 RESID 47 (A): C 180.118 180.118 179.290 0.828 RESID 47 (A): CA 55.339 55.339 54.943 0.396 RESID 47 (A): CB 17.832 17.832 18.219 -0.387 RESID 47 (A): H 8.238 8.238 7.803 0.435 RESID 48 (L): N 122.093 122.093 120.589 1.504 RESID 48 (L): HA 4.263 4.263 4.053 0.210 RESID 48 (L): C 179.103 179.103 178.612 0.491 RESID 48 (L): CA 57.740 57.740 57.501 0.239 RESID 48 (L): CB 40.796 40.796 41.695 -0.899 RESID 48 (L): H 7.778 7.778 7.567 0.211 RESID 49 (A): N 120.130 120.130 120.649 -0.519 RESID 49 (A): HA 3.721 3.721 3.960 -0.239 RESID 49 (A): C 178.676 178.676 179.585 -0.909 RESID 49 (A): CA 55.721 55.721 55.293 0.428 RESID 49 (A): CB 17.827 17.827 18.098 -0.271 RESID 49 (A): H 8.432 8.432 8.309 0.123 RESID 50 (T): N 113.333 113.333 115.410 -2.077 RESID 50 (T): HA 3.895 3.895 3.845 0.050 RESID 50 (T): C 174.948 174.948 176.511 -1.563 RESID 50 (T): CA 67.334 67.334 67.588 -0.254 RESID 50 (T): CB 68.864 68.864 68.603 0.261 RESID 50 (T): H 7.857 7.857 7.871 -0.014 RESID 51 (E): N 122.698 122.698 122.178 0.520 RESID 51 (E): HA 4.068 4.068 4.035 0.033 RESID 51 (E): C 179.997 179.997 178.732 1.265 RESID 51 (E): CA 59.433 59.433 59.264 0.169 RESID 51 (E): CB 29.517 29.517 29.599 -0.082 RESID 51 (E): H 7.817 7.817 7.688 0.129 RESID 52 (L): N 121.100 121.100 121.206 -0.106 RESID 52 (L): HA 4.129 4.129 4.050 0.079 RESID 52 (L): CA 57.889 57.889 57.776 0.113 RESID 52 (L): CB 41.947 41.947 41.742 0.205 RESID 52 (L): H 8.628 8.628 7.632 0.996 RESID 53 (L): N 119.935 119.935 119.927 0.008 RESID 53 (L): C 179.671 179.671 178.309 1.362 RESID 53 (L): H 8.303 8.303 7.811 0.492 RESID 54 (D): N 120.339 120.339 118.595 1.744 RESID 54 (D): C 179.106 179.106 178.313 0.793 RESID 54 (D): H 7.901 7.901 7.891 0.010 RESID 55 (T): N 120.237 120.237 116.838 3.399 RESID 55 (T): HA 3.696 3.696 4.058 -0.362 RESID 55 (T): CA 67.340 67.340 66.514 0.826 RESID 55 (T): CB 68.151 68.151 68.375 -0.224 RESID 55 (T): H 8.262 8.262 7.702 0.560 RESID 56 (I): N 123.953 123.953 122.291 1.662 RESID 56 (I): HA 3.843 3.843 3.868 -0.025 RESID 56 (I): CA 65.894 65.894 65.709 0.185 RESID 56 (I): CB 38.133 38.133 37.630 0.502 RESID 56 (I): H 8.930 8.930 7.756 1.174 RESID 57 (E): CB 29.581 29.581 29.399 0.182 RESID 58 (A): HA 4.031 4.031 4.142 -0.111 RESID 58 (A): C 179.875 179.875 179.463 0.412 RESID 58 (A): CA 55.266 55.266 54.872 0.394 RESID 58 (A): CB 17.985 17.985 18.346 -0.361 RESID 58 (A): H 7.764 7.764 8.355 -0.591 RESID 59 (F): N 121.988 121.988 119.897 2.091 RESID 59 (F): HA 4.226 4.226 4.169 0.057 RESID 59 (F): CA 61.439 61.439 61.365 0.074 RESID 59 (F): CB 39.363 39.363 39.278 0.085 RESID 59 (F): H 8.159 8.159 8.440 -0.281 RESID 60 (K): HA 3.541 3.541 3.884 -0.343 RESID 60 (K): C 179.438 179.438 178.987 0.451 RESID 60 (K): CA 60.136 60.136 59.528 0.608 RESID 60 (K): CB 32.058 32.058 32.429 -0.371 RESID 61 (K): N 119.262 119.262 118.288 0.974 RESID 61 (K): HA 3.945 3.945 4.185 -0.240 RESID 61 (K): C 178.730 178.730 178.393 0.337 RESID 61 (K): CA 59.042 59.042 57.563 1.479 RESID 61 (K): CB 32.642 32.642 32.062 0.580 RESID 61 (K): H 7.832 7.832 8.157 -0.325 RESID 62 (E): N 120.790 120.790 120.428 0.362 RESID 62 (E): HA 3.935 3.935 4.003 -0.068 RESID 62 (E): C 178.424 178.424 178.097 0.327 RESID 62 (E): CA 58.714 58.714 59.001 -0.287 RESID 62 (E): CB 29.230 29.230 29.224 0.005 RESID 62 (E): H 7.982 7.982 8.071 -0.089 RESID 63 (I): N 118.463 118.463 116.401 2.062 RESID 63 (I): HA 3.689 3.689 3.793 -0.104 RESID 63 (I): C 177.555 177.555 177.264 0.291 RESID 63 (I): CA 61.499 61.499 63.139 -1.640 RESID 63 (I): CB 36.524 36.524 38.567 -2.043 RESID 63 (I): H 7.732 7.732 7.357 0.375 RESID 64 (G): N 107.973 107.973 107.040 0.933 RESID 64 (G): C 175.271 175.271 175.067 0.204 RESID 64 (G): CA 45.902 45.902 46.187 -0.285 RESID 64 (G): H 7.661 7.661 7.794 -0.133 RESID 65 (G): N 108.464 108.464 107.409 1.055 RESID 65 (G): C 174.800 174.800 175.498 -0.698 RESID 65 (G): CA 45.646 45.646 45.387 0.259 RESID 65 (G): H 7.808 7.808 8.000 -0.192 RESID 66 (E): N 121.162 121.162 121.490 -0.328 RESID 66 (E): HA 4.105 4.105 4.088 0.017 RESID 66 (E): C 177.230 177.230 178.089 -0.859 RESID 66 (E): CA 57.224 57.224 59.163 -1.939 RESID 66 (E): CB 29.992 29.992 29.723 0.270 RESID 66 (E): H 8.203 8.203 7.692 0.511 RESID 67 (S): N 116.468 116.468 114.380 2.088 RESID 67 (S): HA 4.249 4.249 4.192 0.057 RESID 67 (S): C 174.640 174.640 176.502 -1.862 RESID 67 (S): CA 58.930 58.930 61.091 -2.161 RESID 67 (S): CB 63.912 63.912 62.919 0.993 RESID 67 (S): H 8.206 8.206 7.804 0.402 RESID 68 (E): N 122.400 122.400 121.394 1.006 RESID 68 (E): HA 4.153 4.153 3.987 0.166 RESID 68 (E): C 176.349 176.349 176.915 -0.566 RESID 68 (E): CA 56.823 56.823 58.789 -1.966 RESID 68 (E): CB 29.981 29.981 29.269 0.712 RESID 68 (E): H 8.168 8.168 8.446 -0.278 RESID 69 (A): N 124.342 124.342 119.519 4.823 RESID 69 (A): HA 4.188 4.188 4.117 0.071 RESID 69 (A): C 178.027 178.027 177.806 0.221 RESID 69 (A): CA 52.558 52.558 53.767 -1.209 RESID 69 (A): CB 19.492 19.492 19.262 0.230 RESID 69 (A): H 7.939 7.939 7.323 0.616 RESID 70 (E): N 121.059 121.059 118.255 2.804 RESID 70 (E): HA 4.114 4.114 4.286 -0.172 RESID 70 (E): C 176.519 176.519 175.312 1.207 RESID 70 (E): CA 57.304 57.304 55.737 1.567 RESID 70 (E): CB 29.827 29.827 30.297 -0.470 RESID 70 (E): H 8.430 8.430 7.602 0.828 RESID 71 (D): N 120.274 120.274 122.392 -2.118 RESID 71 (D): HA 4.532 4.532 4.295 0.237 RESID 71 (D): C 176.369 176.369 176.785 -0.416 RESID 71 (D): CA 54.251 54.251 55.327 -1.076 RESID 71 (D): CB 40.840 40.840 39.172 1.668 RESID 71 (D): H 8.305 8.305 8.942 -0.637 RESID 72 (S): N 116.165 116.165 113.354 2.811 RESID 72 (S): HA 4.241 4.241 4.014 0.227 RESID 72 (S): C 174.567 174.567 175.700 -1.133 RESID 72 (S): CA 59.031 59.031 61.580 -2.549 RESID 72 (S): CB 64.040 64.040 63.422 0.618 RESID 72 (S): H 7.964 7.964 8.264 -0.300 RESID 73 (D): N 122.440 122.440 121.249 1.191 RESID 73 (D): HA 4.534 4.534 4.022 0.512 RESID 73 (D): C 176.882 176.882 177.434 -0.552 RESID 73 (D): CA 54.443 54.443 57.158 -2.715 RESID 73 (D): CB 41.336 41.336 40.062 1.274 RESID 73 (D): H 8.392 8.392 8.512 -0.120 RESID 74 (K): N 123.270 123.270 120.120 3.150 RESID 74 (K): HA 4.093 4.093 4.033 0.060 RESID 74 (K): C 177.608 177.608 178.831 -1.223 RESID 74 (K): CA 57.465 57.465 58.942 -1.477 RESID 74 (K): CB 32.146 32.146 32.606 -0.460 RESID 74 (K): H 8.317 8.317 7.926 0.391 RESID 75 (S): N 116.557 116.557 116.383 0.174 RESID 75 (S): HA 4.197 4.197 4.152 0.045 RESID 75 (S): C 175.988 175.988 176.810 -0.822 RESID 75 (S): CA 60.434 60.434 61.976 -1.542 RESID 75 (S): CB 63.172 63.172 62.643 0.529 RESID 75 (S): H 8.387 8.387 8.549 -0.162 RESID 76 (L): N 123.910 123.910 121.369 2.541 RESID 76 (L): HA 4.170 4.170 3.926 0.244 RESID 76 (L): C 178.083 178.083 178.898 -0.815 RESID 76 (L): CA 56.492 56.492 57.824 -1.332 RESID 76 (L): CB 41.697 41.697 41.522 0.175 RESID 76 (L): H 8.059 8.059 8.055 0.004 RESID 77 (H): N 120.620 120.620 118.646 1.974 RESID 77 (H): HA 4.288 4.288 4.196 0.092 RESID 77 (H): C 177.667 177.667 177.989 -0.322 RESID 77 (H): CA 58.422 58.422 58.744 -0.322 RESID 77 (H): CB 30.264 30.264 29.946 0.318 RESID 77 (H): H 7.936 7.936 7.581 0.355 RESID 78 (V): N 121.774 121.774 119.483 2.291 RESID 78 (V): HA 3.677 3.677 3.719 -0.042 RESID 78 (V): CA 65.606 65.606 66.265 -0.659 RESID 78 (V): CB 31.864 31.864 31.251 0.613 RESID 78 (V): H 7.916 7.916 8.336 -0.420 RESID 79 (M): N 119.660 119.660 118.185 1.475 RESID 79 (M): HA 3.925 3.925 4.144 -0.219 RESID 79 (M): C 177.077 177.077 178.867 -1.790 RESID 79 (M): CA 58.862 58.862 57.664 1.198 RESID 79 (M): CB 32.852 32.852 31.012 1.840 RESID 79 (M): H 8.149 8.149 8.188 -0.039 RESID 80 (N): N 117.337 117.337 118.523 -1.186 RESID 80 (N): HA 4.138 4.138 4.753 -0.615 RESID 80 (N): C 178.133 178.133 178.495 -0.362 RESID 80 (N): CA 57.039 57.039 56.390 0.649 RESID 80 (N): CB 38.996 38.996 38.603 0.393 RESID 80 (N): H 8.202 8.202 8.747 -0.545 RESID 81 (T): N 115.517 115.517 118.117 -2.600 RESID 81 (T): HA 3.896 3.896 4.063 -0.167 RESID 81 (T): C 175.186 175.186 176.362 -1.176 RESID 81 (T): CA 66.221 66.221 67.454 -1.232 RESID 81 (T): CB 69.087 69.087 69.032 0.055 RESID 81 (T): H 7.944 7.944 8.185 -0.241 RESID 82 (L): N 119.074 119.074 120.450 -1.376 RESID 82 (L): HA 3.981 3.981 4.115 -0.134 RESID 82 (L): C 177.583 177.583 178.219 -0.636 RESID 82 (L): CA 56.540 56.540 57.336 -0.796 RESID 82 (L): CB 41.793 41.793 41.880 -0.087 RESID 82 (L): H 7.547 7.547 7.748 -0.201 RESID 83 (I): N 118.085 118.085 116.158 1.927 RESID 83 (I): HA 3.843 3.843 3.579 0.264 RESID 83 (I): C 176.413 176.413 177.492 -1.079 RESID 83 (I): CA 62.727 62.727 63.998 -1.271 RESID 83 (I): CB 37.698 37.698 38.232 -0.534 RESID 83 (I): H 7.409 7.409 7.575 -0.166 RESID 84 (H): N 116.152 116.152 115.793 0.359 RESID 84 (H): HA 4.595 4.595 4.376 0.219 RESID 84 (H): C 175.707 175.707 175.593 0.114 RESID 84 (H): CA 58.628 58.628 58.471 0.157 RESID 84 (H): CB 31.403 31.403 30.570 0.833 RESID 84 (H): H 7.194 7.194 8.016 -0.822 RESID 85 (D): N 122.322 122.322 119.394 2.928 RESID 85 (D): HA 4.534 4.534 4.763 -0.229 RESID 85 (D): C 175.580 175.580 176.605 -1.025 RESID 85 (D): CA 53.345 53.345 53.286 0.059 RESID 85 (D): CB 41.118 41.118 41.368 -0.250 RESID 85 (D): H 8.505 8.505 7.893 0.612 RESID 86 (Q): N 122.783 122.783 127.281 -4.498 RESID 86 (Q): HA 3.963 3.963 4.088 -0.125 RESID 86 (Q): C 178.581 178.581 177.895 0.686 RESID 86 (Q): CA 57.954 57.954 59.255 -1.301 RESID 86 (Q): CB 28.894 28.894 29.240 -0.346 RESID 86 (Q): H 8.803 8.803 8.758 0.045 RESID 87 (E): N 121.794 121.794 119.668 2.126 RESID 87 (E): HA 4.013 4.013 3.987 0.026 RESID 87 (E): C 178.290 178.290 178.943 -0.653 RESID 87 (E): CA 59.038 59.038 59.835 -0.797 RESID 87 (E): CB 28.980 28.980 29.222 -0.242 RESID 87 (E): H 8.072 8.072 8.409 -0.337 RESID 88 (K): N 119.345 119.345 118.449 0.896 RESID 88 (K): HA 3.755 3.755 4.132 -0.377 RESID 88 (K): C 180.040 180.040 178.855 1.185 RESID 88 (K): CA 59.411 59.411 58.782 0.629 RESID 88 (K): CB 32.007 32.007 31.736 0.271 RESID 88 (K): H 7.588 7.588 7.746 -0.158 RESID 89 (A): N 123.933 123.933 122.714 1.219 RESID 89 (A): HA 3.739 3.739 4.220 -0.481 RESID 89 (A): C 177.457 177.457 179.606 -2.149 RESID 89 (A): CA 55.970 55.970 55.342 0.628 RESID 89 (A): CB 18.656 18.656 18.272 0.384 RESID 89 (A): H 8.500 8.500 7.702 0.798 RESID 90 (K): N 119.244 119.244 120.084 -0.840 RESID 90 (K): HA 4.044 4.044 4.028 0.016 RESID 90 (K): C 177.774 177.774 178.870 -1.096 RESID 90 (K): CA 59.078 59.078 59.699 -0.621 RESID 90 (K): CB 30.241 30.241 32.489 -2.248 RESID 90 (K): H 6.845 6.845 8.219 -1.374 RESID 91 (I): N 117.718 117.718 116.902 0.816 RESID 91 (I): HA 3.398 3.398 3.718 -0.320 RESID 91 (I): C 177.670 177.670 177.542 0.128 RESID 91 (I): CA 63.998 63.998 64.540 -0.542 RESID 91 (I): CB 37.801 37.801 37.098 0.703 RESID 91 (I): H 7.293 7.293 7.995 -0.702 RESID 92 (Y): N 121.868 121.868 121.729 0.139 RESID 92 (Y): HA 4.123 4.123 4.074 0.049 RESID 92 (Y): C 178.781 178.781 177.610 1.171 RESID 92 (Y): CA 61.642 61.642 62.456 -0.814 RESID 92 (Y): CB 39.221 39.221 38.838 0.383 RESID 92 (Y): H 8.016 8.016 8.058 -0.042 RESID 93 (M): N 118.984 118.984 117.856 1.128 RESID 93 (M): HA 3.952 3.952 4.095 -0.143 RESID 93 (M): C 179.925 179.925 178.310 1.615 RESID 93 (M): CA 57.589 57.589 59.268 -1.679 RESID 93 (M): CB 30.752 30.752 32.648 -1.896 RESID 93 (M): H 8.464 8.464 8.884 -0.420 RESID 94 (L): N 125.441 125.441 121.953 3.488 RESID 94 (L): HA 3.870 3.870 4.084 -0.214 RESID 94 (L): C 177.937 177.937 178.595 -0.658 RESID 94 (L): CA 58.761 58.761 58.178 0.583 RESID 94 (L): CB 41.762 41.762 41.623 0.139 RESID 94 (L): H 8.927 8.927 8.464 0.463 RESID 95 (N): N 119.066 119.066 117.899 1.167 RESID 95 (N): HA 4.262 4.262 4.381 -0.119 RESID 95 (N): CA 56.273 56.273 56.085 0.188 RESID 95 (N): CB 37.605 37.605 38.074 -0.469 RESID 95 (N): H 8.691 8.691 8.366 0.325 RESID 96 (F): HA 4.665 4.665 4.237 0.428 RESID 96 (F): CA 62.071 62.071 61.793 0.278 RESID 96 (F): H 8.317 8.317 8.015 0.302 RESID 97 (T): N 118.178 118.178 114.380 3.798 RESID 97 (T): HA 3.338 3.338 3.900 -0.562 RESID 97 (T): C 176.074 176.074 176.947 -0.873 RESID 97 (T): CA 67.986 67.986 66.426 1.560 RESID 97 (T): H 8.214 8.214 8.702 -0.488 RESID 98 (M): N 120.097 120.097 122.561 -2.464 RESID 98 (M): HA 4.403 4.403 4.072 0.331 RESID 98 (M): C 178.696 178.696 177.928 0.768 RESID 98 (M): CA 57.029 57.029 59.581 -2.552 RESID 98 (M): CB 29.898 29.898 32.519 -2.621 RESID 98 (M): H 8.885 8.885 8.645 0.240 RESID 99 (S): N 114.959 114.959 115.889 -0.930 RESID 99 (S): HA 4.199 4.199 4.175 0.024 RESID 99 (S): C 176.565 176.565 176.679 -0.114 RESID 99 (S): CA 61.965 61.965 61.515 0.450 RESID 99 (S): CB 62.565 62.565 62.676 -0.111 RESID 99 (S): H 7.515 7.515 8.330 -0.815 RESID 100 (L): N 125.380 125.380 124.215 1.165 RESID 100 (L): HA 3.776 3.776 3.906 -0.130 RESID 100 (L): C 177.689 177.689 178.119 -0.430 RESID 100 (L): CA 58.057 58.057 57.185 0.872 RESID 100 (L): CB 41.550 41.550 41.488 0.062 RESID 100 (L): H 7.400 7.400 8.506 -1.106 RESID 101 (Y): N 120.597 120.597 119.913 0.684 RESID 101 (Y): HA 4.116 4.116 3.909 0.207 RESID 101 (Y): C 176.825 176.825 177.338 -0.513 RESID 101 (Y): CA 61.888 61.888 62.628 -0.740 RESID 101 (Y): CB 38.993 38.993 38.278 0.715 RESID 101 (Y): H 8.880 8.880 8.882 -0.002 RESID 102 (N): N 116.869 116.869 116.405 0.464 RESID 102 (N): HA 4.166 4.166 4.260 -0.094 RESID 102 (N): C 179.089 179.089 177.615 1.474 RESID 102 (N): CA 56.212 56.212 56.040 0.172 RESID 102 (N): CB 37.734 37.734 37.778 -0.044 RESID 102 (N): H 8.543 8.543 7.977 0.566 RESID 103 (E): N 121.259 121.259 120.704 0.555 RESID 103 (E): HA 3.986 3.986 3.927 0.059 RESID 103 (E): C 179.968 179.968 178.518 1.450 RESID 103 (E): CA 59.517 59.517 59.249 0.268 RESID 103 (E): CB 29.550 29.550 29.630 -0.080 RESID 103 (E): H 7.872 7.872 7.946 -0.074 RESID 104 (K): N 120.268 120.268 120.077 0.191 RESID 104 (K): HA 4.046 4.046 4.164 -0.118 RESID 104 (K): C 178.355 178.355 178.846 -0.491 RESID 104 (K): CA 56.735 56.735 59.165 -2.430 RESID 104 (K): CB 29.113 29.113 32.210 -3.097 RESID 104 (K): H 8.384 8.384 7.840 0.544 RESID 105 (L): N 121.622 121.622 119.179 2.443 RESID 105 (L): HA 3.741 3.741 3.664 0.077 RESID 105 (L): C 180.552 180.552 178.786 1.766 RESID 105 (L): CA 58.172 58.172 57.672 0.500 RESID 105 (L): CB 41.030 41.030 41.481 -0.452 RESID 105 (L): H 8.400 8.400 7.690 0.710 RESID 106 (K): N 119.498 119.498 118.261 1.237 RESID 106 (K): HA 3.914 3.914 3.832 0.082 RESID 106 (K): C 178.419 178.419 178.955 -0.536 RESID 106 (K): CA 59.383 59.383 59.977 -0.595 RESID 106 (K): CB 31.808 31.808 31.948 -0.140 RESID 106 (K): H 7.067 7.067 7.567 -0.500 RESID 107 (Q): N 121.405 121.405 118.865 2.540 RESID 107 (Q): HA 3.851 3.851 3.967 -0.116 RESID 107 (Q): C 177.935 177.935 178.882 -0.947 RESID 107 (Q): CA 58.481 58.481 58.724 -0.243 RESID 107 (Q): CB 26.798 26.798 28.490 -1.692 RESID 107 (Q): H 7.460 7.460 7.689 -0.229 RESID 108 (L): N 119.561 119.561 119.026 0.535 RESID 108 (L): HA 3.801 3.801 3.861 -0.060 RESID 108 (L): C 179.195 179.195 178.193 1.002 RESID 108 (L): CA 58.393 58.393 57.501 0.892 RESID 108 (L): CB 41.266 41.266 41.671 -0.405 RESID 108 (L): H 8.208 8.208 7.619 0.589 RESID 109 (K): N 118.535 118.535 116.699 1.836 RESID 109 (K): HA 4.252 4.252 4.202 0.050 RESID 109 (K): C 177.726 177.726 178.076 -0.350 RESID 109 (K): CA 58.730 58.730 58.624 0.106 RESID 109 (K): CB 32.410 32.410 32.846 -0.437 RESID 109 (K): H 7.168 7.168 7.486 -0.318 RESID 110 (D): N 117.463 117.463 116.973 0.490 RESID 110 (D): HA 4.605 4.605 4.600 0.005 RESID 110 (D): C 177.360 177.360 176.792 0.568 RESID 110 (D): CA 55.896 55.896 55.012 0.884 RESID 110 (D): CB 42.577 42.577 41.540 1.037 RESID 110 (D): H 7.861 7.861 8.291 -0.430 RESID 111 (G): N 113.059 113.059 108.440 4.619 RESID 111 (G): CA 42.052 42.052 42.817 -0.765 RESID 111 (G): H 8.479 8.479 7.818 0.661 RESID 112 (P): HA 4.463 4.463 4.003 0.460 RESID 112 (P): C 175.090 175.090 175.606 -0.516 RESID 112 (P): CA 61.364 61.364 62.150 -0.786 RESID 112 (P): CB 34.850 34.850 32.699 2.151 RESID 113 (W): N 123.164 123.164 121.627 1.537 RESID 113 (W): HA 4.710 4.710 4.741 -0.031 RESID 113 (W): C 174.605 174.605 175.155 -0.550 RESID 113 (W): CA 57.905 57.905 57.140 0.765 RESID 113 (W): CB 27.293 27.293 30.466 -3.173 RESID 113 (W): H 8.687 8.687 8.413 0.274 RESID 114 (D): N 121.356 121.356 122.158 -0.802 RESID 114 (D): HA 4.861 4.861 4.939 -0.078 RESID 114 (D): CA 52.249 52.249 52.780 -0.531 RESID 114 (D): CB 43.141 43.141 44.051 -0.910 RESID 114 (D): H 6.985 6.985 8.444 -1.459 RESID 115 (V): N 118.649 118.649 119.289 -0.640 RESID 115 (V): HA 3.842 3.842 3.922 -0.080 RESID 115 (V): C 177.739 177.739 177.462 0.277 RESID 115 (V): CA 65.569 65.569 65.605 -0.036 RESID 115 (V): CB 31.677 31.677 31.951 -0.274 RESID 115 (V): H 8.206 8.206 8.471 -0.265 RESID 116 (M): N 120.401 120.401 118.193 2.208 RESID 116 (M): HA 4.303 4.303 4.200 0.103 RESID 116 (M): C 179.269 179.269 178.431 0.838 RESID 116 (M): CA 57.634 57.634 59.091 -1.457 RESID 116 (M): CB 30.414 30.414 31.835 -1.421 RESID 116 (M): H 7.642 7.642 8.125 -0.483 RESID 117 (L): N 125.503 125.503 119.475 6.028 RESID 117 (L): HA 4.245 4.245 4.049 0.196 RESID 117 (L): C 178.445 178.445 179.356 -0.911 RESID 117 (L): CA 58.200 58.200 57.476 0.724 RESID 117 (L): CB 40.089 40.089 41.238 -1.149 RESID 117 (L): H 8.157 8.157 7.537 0.620 RESID 118 (K): N 119.052 119.052 119.144 -0.092 RESID 118 (K): HA 3.805 3.805 3.933 -0.128 RESID 118 (K): C 178.251 178.251 179.276 -1.025 RESID 118 (K): CA 60.526 60.526 60.233 0.293 RESID 118 (K): CB 32.128 32.128 32.201 -0.073 RESID 118 (K): H 7.400 7.400 7.512 -0.112 RESID 119 (R): N 117.999 117.999 119.051 -1.052 RESID 119 (R): HA 4.220 4.220 4.295 -0.075 RESID 119 (R): C 180.441 180.441 179.121 1.320 RESID 119 (R): CA 59.817 59.817 59.703 0.114 RESID 119 (R): CB 30.085 30.085 30.258 -0.173 RESID 119 (R): H 8.265 8.265 7.950 0.315 RESID 120 (S): N 118.073 118.073 116.240 1.833 RESID 120 (S): HA 4.182 4.182 4.310 -0.128 RESID 120 (S): C 176.215 176.215 176.646 -0.431 RESID 120 (S): CA 62.817 62.817 61.983 0.834 RESID 120 (S): CB 63.550 63.550 62.827 0.723 RESID 120 (S): H 8.633 8.633 7.961 0.672 RESID 121 (L): N 125.029 125.029 123.107 1.922 RESID 121 (L): HA 4.219 4.219 3.990 0.229 RESID 121 (L): C 179.679 179.679 178.688 0.991 RESID 121 (L): CA 58.849 58.849 57.959 0.890 RESID 121 (L): CB 40.774 40.774 41.374 -0.600 RESID 121 (L): H 8.313 8.313 8.007 0.306 RESID 122 (W): N 120.217 120.217 119.253 0.964 RESID 122 (W): HA 4.340 4.340 4.378 -0.038 RESID 122 (W): C 177.527 177.527 178.891 -1.364 RESID 122 (W): CA 61.758 61.758 60.941 0.817 RESID 122 (W): CB 29.648 29.648 29.120 0.528 RESID 122 (W): H 7.928 7.928 7.917 0.011 RESID 123 (C): N 119.669 119.669 118.873 0.796 RESID 123 (C): HA 4.207 4.207 4.211 -0.004 RESID 123 (C): C 177.057 177.057 177.423 -0.366 RESID 123 (C): CA 62.600 62.600 62.751 -0.151 RESID 123 (C): CB 25.899 25.899 26.072 -0.173 RESID 123 (C): H 8.273 8.273 8.290 -0.017 RESID 124 (C): N 116.898 116.898 120.163 -3.265 RESID 124 (C): HA 3.848 3.848 4.103 -0.255 RESID 124 (C): C 175.759 175.759 176.842 -1.083 RESID 124 (C): CA 65.653 65.653 65.076 0.577 RESID 124 (C): CB 27.517 27.517 27.739 -0.222 RESID 124 (C): H 8.122 8.122 8.515 -0.393 RESID 125 (I): N 120.498 120.498 120.883 -0.385 RESID 125 (I): HA 3.588 3.588 3.669 -0.081 RESID 125 (I): C 179.337 179.337 177.536 1.801 RESID 125 (I): CA 67.594 67.594 65.807 1.787 RESID 125 (I): CB 37.679 37.679 37.471 0.208 RESID 125 (I): H 8.092 8.092 8.361 -0.269 RESID 126 (D): N 125.084 125.084 120.071 5.013 RESID 126 (D): HA 4.617 4.617 4.441 0.176 RESID 126 (D): C 178.299 178.299 178.777 -0.478 RESID 126 (D): CA 59.004 59.004 57.402 1.602 RESID 126 (D): CB 40.296 40.296 40.185 0.111 RESID 126 (D): H 9.049 9.049 8.169 0.880 RESID 127 (L): N 122.591 122.591 121.336 1.255 RESID 127 (L): HA 3.867 3.867 4.009 -0.142 RESID 127 (L): C 179.655 179.655 177.732 1.923 RESID 127 (L): CA 58.661 58.661 57.978 0.683 RESID 127 (L): CB 42.194 42.194 41.798 0.396 RESID 127 (L): H 8.888 8.888 8.025 0.863 RESID 128 (F): N 117.498 117.498 119.475 -1.977 RESID 128 (F): HA 4.322 4.322 4.116 0.206 RESID 128 (F): C 178.533 178.533 176.900 1.633 RESID 128 (F): CA 60.932 60.932 61.938 -1.006 RESID 128 (F): CB 39.053 39.053 39.298 -0.245 RESID 128 (F): H 8.947 8.947 8.148 0.799 RESID 129 (S): N 115.398 115.398 115.993 -0.595 RESID 129 (S): HA 4.046 4.046 4.288 -0.242 RESID 129 (S): C 175.168 175.168 177.087 -1.919 RESID 129 (S): CA 63.015 63.015 62.494 0.521 RESID 129 (S): H 8.578 8.578 9.029 -0.451 RESID 130 (C): N 125.556 125.556 120.819 4.737 RESID 130 (C): HA 4.109 4.109 4.232 -0.123 RESID 130 (C): C 175.294 175.294 176.931 -1.637 RESID 130 (C): CA 61.438 61.438 64.778 -3.340 RESID 130 (C): CB 27.050 27.050 27.196 -0.146 RESID 130 (C): H 8.289 8.289 8.522 -0.233 RESID 131 (I): N 120.232 120.232 120.966 -0.734 RESID 131 (I): HA 4.033 4.033 3.940 0.093 RESID 131 (I): C 177.297 177.297 178.644 -1.347 RESID 131 (I): CA 64.652 64.652 65.509 -0.857 RESID 131 (I): CB 39.102 39.102 37.764 1.338 RESID 131 (I): H 7.943 7.943 7.768 0.175 RESID 132 (L): N 116.422 116.422 120.811 -4.389 RESID 132 (L): HA 3.845 3.845 3.865 -0.020 RESID 132 (L): C 177.816 177.816 178.482 -0.666 RESID 132 (L): CA 57.078 57.078 57.954 -0.876 RESID 132 (L): CB 42.213 42.213 41.434 0.779 RESID 132 (L): H 7.846 7.846 8.281 -0.435 RESID 133 (H): N 116.929 116.929 118.453 -1.524 RESID 133 (H): HA 4.139 4.139 4.275 -0.136 RESID 133 (H): C 178.669 178.669 177.744 0.925 RESID 133 (H): CA 59.736 59.736 60.002 -0.266 RESID 133 (H): CB 33.152 33.152 30.402 2.750 RESID 133 (H): H 7.822 7.822 8.355 -0.533 RESID 134 (L): N 116.898 116.898 119.941 -3.043 RESID 134 (L): HA 3.733 3.733 4.135 -0.402 RESID 134 (L): C 179.402 179.402 178.939 0.463 RESID 134 (L): CA 57.227 57.227 57.750 -0.523 RESID 134 (L): CB 39.539 39.539 42.070 -2.531 RESID 134 (L): H 8.688 8.688 7.824 0.864 RESID 135 (W): N 115.602 115.602 117.429 -1.827 RESID 135 (W): HA 5.008 5.008 4.574 0.434 RESID 135 (W): C 175.022 175.022 177.999 -2.977 RESID 135 (W): CA 59.426 59.426 57.956 1.470 RESID 135 (W): CB 27.085 27.085 29.058 -1.973 RESID 135 (W): H 7.638 7.638 8.343 -0.705 RESID 136 (K): N 119.721 119.721 122.651 -2.930 RESID 136 (K): HA 3.816 3.816 4.013 -0.197 RESID 136 (K): C 178.279 178.279 178.554 -0.275 RESID 136 (K): CA 60.193 60.193 59.155 1.038 RESID 136 (K): CB 33.057 33.057 31.624 1.433 RESID 136 (K): H 6.538 6.538 8.073 -1.535 RESID 137 (E): N 115.407 115.407 115.635 -0.228 RESID 137 (E): HA 4.167 4.167 4.166 0.001 RESID 137 (E): C 176.700 176.700 177.270 -0.570 RESID 137 (E): CA 57.850 57.850 58.513 -0.663 RESID 137 (E): CB 29.160 29.160 29.102 0.057 RESID 137 (E): H 8.596 8.596 8.109 0.487 RESID 138 (N): N 116.669 116.669 116.951 -0.282 RESID 138 (N): HA 4.906 4.906 4.814 0.092 RESID 138 (N): C 173.481 173.481 175.010 -1.529 RESID 138 (N): CA 52.814 52.814 54.097 -1.283 RESID 138 (N): CB 40.837 40.837 39.769 1.068 RESID 138 (N): H 8.343 8.343 8.055 0.288 RESID 139 (I): N 120.703 120.703 119.794 0.909 RESID 139 (I): HA 4.344 4.344 4.248 0.096 RESID 139 (I): C 175.241 175.241 174.680 0.561 RESID 139 (I): CA 60.792 60.792 60.247 0.545 RESID 139 (I): CB 40.274 40.274 40.228 0.046 RESID 139 (I): H 7.167 7.167 7.407 -0.240 RESID 140 (S): N 123.284 123.284 120.220 3.064 RESID 140 (S): HA 4.345 4.345 4.505 -0.160 RESID 140 (S): CA 58.095 58.095 57.544 0.551 RESID 140 (S): CB 65.370 65.370 65.012 0.358 RESID 140 (S): H 8.727 8.727 8.233 0.494 RESID 142 (T): N 113.868 113.868 116.111 -2.243 RESID 142 (T): HA 3.976 3.976 4.122 -0.146 RESID 142 (T): C 177.559 177.559 176.944 0.615 RESID 142 (T): CA 66.007 66.007 66.092 -0.085 RESID 142 (T): CB 68.530 68.530 68.447 0.083 RESID 142 (T): H 8.243 8.243 8.079 0.164 RESID 143 (S): N 120.786 120.786 118.118 2.668 RESID 143 (S): C 175.844 175.844 176.780 -0.936 RESID 143 (S): CA 62.102 62.102 62.385 -0.283 RESID 143 (S): CB 63.086 63.086 62.739 0.347 RESID 143 (S): H 7.915 7.915 8.287 -0.372 RESID 144 (T): N 120.946 120.946 118.268 2.678 RESID 144 (T): HA 4.299 4.299 4.072 0.227 RESID 144 (T): C 175.874 175.874 175.922 -0.048 RESID 144 (T): CA 67.487 67.487 66.931 0.556 RESID 144 (T): CB 68.485 68.485 68.720 -0.235 RESID 144 (T): H 8.746 8.746 8.438 0.308 RESID 145 (N): N 120.069 120.069 119.305 0.764 RESID 145 (N): HA 4.308 4.308 4.400 -0.092 RESID 145 (N): C 177.917 177.917 177.529 0.388 RESID 145 (N): CA 56.337 56.337 56.809 -0.472 RESID 145 (N): CB 38.100 38.100 38.510 -0.410 RESID 145 (N): H 7.940 7.940 8.051 -0.111 RESID 146 (S): N 116.905 116.905 116.989 -0.084 RESID 146 (S): HA 3.936 3.936 4.200 -0.264 RESID 146 (S): C 176.963 176.963 176.792 0.171 RESID 146 (S): CA 61.997 61.997 62.202 -0.205 RESID 146 (S): CB 62.879 62.879 62.747 0.132 RESID 146 (S): H 7.951 7.951 7.756 0.195 RESID 147 (L): N 123.253 123.253 121.920 1.333 RESID 147 (L): HA 3.875 3.875 3.993 -0.118 RESID 147 (L): C 178.726 178.726 179.032 -0.306 RESID 147 (L): CA 58.580 58.580 58.267 0.313 RESID 147 (L): CB 40.860 40.860 41.785 -0.925 RESID 147 (L): H 8.168 8.168 7.753 0.415 RESID 148 (Q): N 118.212 118.212 118.742 -0.530 RESID 148 (Q): HA 3.817 3.817 4.045 -0.228 RESID 148 (Q): C 179.686 179.686 178.665 1.021 RESID 148 (Q): CA 59.243 59.243 58.674 0.569 RESID 148 (Q): CB 27.720 27.720 28.058 -0.338 RESID 148 (Q): H 8.295 8.295 8.838 -0.543 RESID 149 (K): N 120.770 120.770 120.362 0.408 RESID 149 (K): HA 3.901 3.901 3.970 -0.069 RESID 149 (K): C 178.006 178.006 179.065 -1.059 RESID 149 (K): CA 59.532 59.532 59.600 -0.068 RESID 149 (K): CB 31.892 31.892 32.229 -0.337 RESID 149 (K): H 7.955 7.955 8.262 -0.307 RESID 150 (R): N 119.244 119.244 118.789 0.455 RESID 150 (R): HA 3.840 3.840 3.933 -0.093 RESID 150 (R): C 178.858 178.858 178.667 0.191 RESID 150 (R): CA 59.371 59.371 59.484 -0.113 RESID 150 (R): CB 28.804 28.804 29.782 -0.978 RESID 150 (R): H 7.020 7.020 7.491 -0.471 RESID 151 (I): N 121.183 121.183 119.654 1.529 RESID 151 (I): HA 3.359 3.359 3.726 -0.367 RESID 151 (I): C 177.327 177.327 178.118 -0.791 RESID 151 (I): CA 67.196 67.196 62.733 4.463 RESID 151 (I): CB 38.272 38.272 36.603 1.669 RESID 151 (I): H 7.574 7.574 7.705 -0.131 RESID 152 (K): N 119.521 119.521 120.890 -1.369 RESID 152 (K): HA 3.773 3.773 3.824 -0.051 RESID 152 (K): C 178.016 178.016 178.525 -0.509 RESID 152 (K): CA 59.830 59.830 60.255 -0.425 RESID 152 (K): CB 31.581 31.581 32.365 -0.784 RESID 152 (K): H 7.629 7.629 7.839 -0.210 RESID 153 (Y): N 120.178 120.178 120.756 -0.578 RESID 153 (Y): HA 4.072 4.072 4.135 -0.063 RESID 153 (Y): C 178.195 178.195 177.873 0.322 RESID 153 (Y): CA 61.316 61.316 61.864 -0.547 RESID 153 (Y): CB 37.273 37.273 38.472 -1.199 RESID 153 (Y): H 8.407 8.407 7.903 0.504 RESID 154 (C): N 117.013 117.013 118.041 -1.028 RESID 154 (C): HA 4.072 4.072 4.210 -0.138 RESID 154 (C): C 176.827 176.827 177.260 -0.433 RESID 154 (C): CA 65.780 65.780 61.422 4.358 RESID 154 (C): CB 28.160 28.160 26.523 1.637 RESID 154 (C): H 8.291 8.291 7.890 0.401 RESID 155 (K): N 118.753 118.753 120.742 -1.989 RESID 155 (K): HA 3.671 3.671 3.876 -0.205 RESID 155 (K): C 179.904 179.904 179.068 0.836 RESID 155 (K): CA 60.484 60.484 59.544 0.941 RESID 155 (K): CB 31.943 31.943 32.188 -0.245 RESID 155 (K): H 7.934 7.934 8.038 -0.104 RESID 156 (I): N 123.873 123.873 121.044 2.829 RESID 156 (I): HA 3.584 3.584 3.595 -0.011 RESID 156 (I): C 179.501 179.501 177.708 1.793 RESID 156 (I): CA 65.240 65.240 65.643 -0.403 RESID 156 (I): CB 37.642 37.642 37.870 -0.228 RESID 156 (I): H 8.314 8.314 8.515 -0.201 RESID 157 (Y): N 121.132 121.132 119.781 1.351 RESID 157 (Y): HA 4.165 4.165 3.946 0.219 RESID 157 (Y): C 178.558 178.558 177.426 1.132 RESID 157 (Y): CA 62.110 62.110 61.952 0.158 RESID 157 (Y): H 8.442 8.442 7.524 0.918 RESID 158 (L): N 120.964 120.964 119.623 1.341 RESID 158 (L): HA 3.912 3.912 3.789 0.123 RESID 158 (L): C 180.130 180.130 178.615 1.515 RESID 158 (L): CA 58.686 58.686 57.724 0.962 RESID 158 (L): CB 41.730 41.730 41.501 0.229 RESID 158 (L): H 8.469 8.469 7.739 0.730 RESID 159 (S): N 116.653 116.653 115.310 1.343 RESID 159 (S): HA 4.246 4.246 4.046 0.200 RESID 159 (S): CA 61.460 61.460 62.097 -0.637 RESID 159 (S): CB 62.849 62.849 62.462 0.387 RESID 159 (S): H 7.758 7.758 8.379 -0.621 RESID 160 (K): CA 57.373 57.373 59.237 -1.864 RESID 160 (K): CB 29.832 29.832 32.132 -2.300 RESID 160 (K): H 8.425 8.425 7.338 1.087 RESID 161 (L): N 121.686 121.686 118.880 2.806 RESID 161 (L): HA 4.163 4.163 3.826 0.337 RESID 161 (L): C 180.224 180.224 178.983 1.241 RESID 161 (L): CA 57.584 57.584 57.600 -0.016 RESID 161 (L): CB 41.462 41.462 41.428 0.034 RESID 161 (L): H 8.323 8.323 7.385 0.938 RESID 162 (A): N 123.102 123.102 121.078 2.024 RESID 162 (A): HA 4.130 4.130 4.046 0.084 RESID 162 (A): C 179.487 179.487 179.290 0.197 RESID 162 (A): CA 54.744 54.744 54.720 0.024 RESID 162 (A): CB 18.403 18.403 18.378 0.025 RESID 162 (A): H 7.978 7.978 7.780 0.198 RESID 163 (K): N 116.069 116.069 116.236 -0.167 RESID 163 (K): HA 4.223 4.223 4.268 -0.045 RESID 163 (K): C 176.987 176.987 176.638 0.349 RESID 163 (K): CA 56.606 56.606 56.347 0.259 RESID 163 (K): CB 33.206 33.206 32.742 0.465 RESID 163 (K): H 7.697 7.697 7.743 -0.046 RESID 164 (G): N 108.540 108.540 106.533 2.007 RESID 164 (G): C 174.721 174.721 174.471 0.250 RESID 164 (G): CA 45.791 45.791 45.082 0.709 RESID 164 (G): H 7.772 7.772 7.549 0.223 RESID 165 (E): N 119.886 119.886 120.455 -0.569 RESID 165 (E): HA 4.050 4.050 4.425 -0.375 RESID 165 (E): C 176.027 176.027 175.292 0.735 RESID 165 (E): CA 56.853 56.853 54.722 2.131 RESID 165 (E): CB 30.338 30.338 30.915 -0.577 RESID 165 (E): H 8.065 8.065 7.795 0.270 RESID 166 (I): N 117.926 117.926 120.293 -2.367 RESID 166 (I): HA 3.902 3.902 3.766 0.136 RESID 166 (I): C 174.138 174.138 176.186 -2.048 RESID 166 (I): CA 60.455 60.455 59.319 1.136 RESID 166 (I): CB 40.202 40.202 38.197 2.005 RESID 166 (I): H 7.282 7.282 8.145 -0.863 N HA C CA CB H RESID 3 (S): 0.971 -0.143 0.366 -0.509 0.686 -0.547 RESID 4 (N): 3.000 -0.101 -1.123 -0.267 0.641 -0.227 RESID 5 (A): -1.044 -0.403 -0.440 0.805 -0.718 0.986 RESID 6 (A): -3.762 -0.201 1.044 0.353 -0.331 0.136 RESID 7 (R): 1.998 -0.192 0.638 0.989 -0.371 -0.486 RESID 8 (V): 3.119 -0.474 -0.048 1.151 0.185 0.354 RESID 9 (V): -0.031 -0.326 -0.423 1.114 1.138 0.562 RESID 10 (A): 0.502 -0.094 1.318 -0.205 -0.581 -0.016 RESID 11 (T): 5.066 -0.241 -0.648 0.659 -0.166 0.414 RESID 12 (A): 0.524 0.223 -0.055 0.709 0.990 0.329 RESID 13 (K): -1.590 ----- 0.843 -0.980 -0.782 -0.014 RESID 14 (D): 1.890 -0.145 0.657 0.495 -0.686 -0.044 RESID 15 (F): 1.148 0.098 0.249 1.124 -1.157 -0.836 RESID 16 (D): 1.793 -0.479 1.033 1.015 1.067 -0.123 RESID 17 (K): -0.410 -0.075 0.262 0.111 0.027 0.072 RESID 18 (V): -6.673 0.497 -0.314 -2.155 -0.987 -0.398 RESID 19 (G): 1.676 ----- 0.097 0.407 ----- -0.081 RESID 20 (L): 3.946 -0.358 0.464 -0.635 0.266 0.033 RESID 21 (G): -2.401 ----- -0.031 -0.397 ----- 0.064 RESID 22 (I): -0.412 0.002 -1.157 -2.079 -1.250 0.419 RESID 23 (I): 0.493 -0.137 0.227 0.945 -0.030 -0.779 RESID 24 (G): -4.860 ----- -0.378 0.715 ----- -0.621 RESID 25 (Y): 0.535 -0.148 -0.909 0.631 0.003 -0.151 RESID 26 (Y): -2.853 -0.053 1.283 2.194 -1.223 -0.231 RESID 27 (L): 1.482 0.328 ----- 0.371 1.944 0.340 RESID 28 (Q): -0.258 -0.129 -1.200 -0.243 1.181 0.362 RESID 29 (L): 2.617 0.229 ----- 1.118 0.763 0.697 RESID 30 (Y): -0.923 ----- -1.470 -1.579 0.740 0.532 RESID 31 (A): -0.922 -0.454 0.118 0.234 -0.211 -0.023 RESID 32 (V): -1.630 -0.275 ----- 1.984 -0.665 0.420 RESID 33 (E): -0.850 0.207 0.799 0.665 ----- -0.174 RESID 34 (L): -0.991 -0.190 1.856 0.064 -0.124 0.527 RESID 35 (I): 2.481 -0.037 0.286 0.330 1.056 0.519 RESID 36 (L): -2.243 -0.005 0.082 -1.048 -1.685 0.670 RESID 37 (S): 1.969 -0.219 -1.509 0.951 0.141 -0.099 RESID 38 (E): 0.809 0.045 -0.539 -0.821 -0.044 -0.333 RESID 39 (E): 4.135 -0.131 0.605 1.706 -0.275 0.205 RESID 40 (D): -1.698 0.106 -0.903 -1.740 -0.745 -0.019 RESID 41 (R): -2.096 -0.212 0.144 0.595 -1.407 -0.589 RESID 42 (S): 4.239 -0.499 ----- -1.115 1.748 0.349 RESID 43 (Q): ----- 0.012 1.169 0.931 -0.629 ----- RESID 44 (E): 0.285 0.058 1.295 0.889 -0.674 1.248 RESID 45 (M): 3.473 0.216 2.452 -1.983 -0.112 -0.066 RESID 46 (T): 3.718 0.168 ----- 0.452 0.581 0.728 RESID 47 (A): ----- 0.001 0.828 0.396 -0.387 0.435 RESID 48 (L): 1.504 0.210 0.491 0.239 -0.899 0.211 RESID 49 (A): -0.519 -0.239 -0.909 0.428 -0.271 0.123 RESID 50 (T): -2.077 0.050 -1.563 -0.254 0.261 -0.014 RESID 51 (E): 0.520 0.033 1.265 0.169 -0.082 0.129 RESID 52 (L): -0.106 0.079 ----- 0.113 0.205 0.996 RESID 53 (L): 0.008 ----- 1.362 ----- ----- 0.492 RESID 54 (D): 1.744 ----- 0.793 ----- ----- 0.010 RESID 55 (T): 3.399 -0.362 ----- 0.826 -0.224 0.560 RESID 56 (I): 1.662 -0.025 ----- 0.185 0.502 1.174 RESID 57 (E): ----- ----- ----- ----- 0.182 ----- RESID 58 (A): ----- -0.111 0.412 0.394 -0.361 -0.591 RESID 59 (F): 2.091 0.057 ----- 0.074 0.085 -0.281 RESID 60 (K): ----- -0.343 0.451 0.608 -0.371 ----- RESID 61 (K): 0.974 -0.240 0.337 1.479 0.580 -0.325 RESID 62 (E): 0.362 -0.068 0.327 -0.287 0.005 -0.089 RESID 63 (I): 2.062 -0.104 0.291 -1.640 -2.043 0.375 RESID 64 (G): 0.933 ----- 0.204 -0.285 ----- -0.133 RESID 65 (G): 1.055 ----- -0.698 0.259 ----- -0.192 RESID 66 (E): -0.328 0.017 -0.859 -1.939 0.270 0.511 RESID 67 (S): 2.088 0.057 -1.862 -2.161 0.993 0.402 RESID 68 (E): 1.006 0.166 -0.566 -1.966 0.712 -0.278 RESID 69 (A): 4.823 0.071 0.221 -1.209 0.230 0.616 RESID 70 (E): 2.804 -0.172 1.207 1.567 -0.470 0.828 RESID 71 (D): -2.118 0.237 -0.416 -1.076 1.668 -0.637 RESID 72 (S): 2.811 0.227 -1.133 -2.549 0.618 -0.300 RESID 73 (D): 1.191 0.512 -0.552 -2.715 1.274 -0.120 RESID 74 (K): 3.150 0.060 -1.223 -1.477 -0.460 0.391 RESID 75 (S): 0.174 0.045 -0.822 -1.542 0.529 -0.162 RESID 76 (L): 2.541 0.244 -0.815 -1.332 0.175 0.004 RESID 77 (H): 1.974 0.092 -0.322 -0.322 0.318 0.355 RESID 78 (V): 2.291 -0.042 ----- -0.659 0.613 -0.420 RESID 79 (M): 1.475 -0.219 -1.790 1.198 1.840 -0.039 RESID 80 (N): -1.186 -0.615 -0.362 0.649 0.393 -0.545 RESID 81 (T): -2.600 -0.167 -1.176 -1.232 0.055 -0.241 RESID 82 (L): -1.376 -0.134 -0.636 -0.796 -0.087 -0.201 RESID 83 (I): 1.927 0.264 -1.079 -1.271 -0.534 -0.166 RESID 84 (H): 0.359 0.219 0.114 0.157 0.833 -0.822 RESID 85 (D): 2.928 -0.229 -1.025 0.059 -0.250 0.612 RESID 86 (Q): -4.498 -0.125 0.686 -1.301 -0.346 0.045 RESID 87 (E): 2.126 0.026 -0.653 -0.797 -0.242 -0.337 RESID 88 (K): 0.896 -0.377 1.185 0.629 0.271 -0.158 RESID 89 (A): 1.219 -0.481 -2.149 0.628 0.384 0.798 RESID 90 (K): -0.840 0.016 -1.096 -0.621 -2.248 -1.374 RESID 91 (I): 0.816 -0.320 0.128 -0.542 0.703 -0.702 RESID 92 (Y): 0.139 0.049 1.171 -0.814 0.383 -0.042 RESID 93 (M): 1.128 -0.143 1.615 -1.679 -1.896 -0.420 RESID 94 (L): 3.488 -0.214 -0.658 0.583 0.139 0.463 RESID 95 (N): 1.167 -0.119 ----- 0.188 -0.469 0.325 RESID 96 (F): ----- 0.428 ----- 0.278 ----- 0.302 RESID 97 (T): 3.798 -0.562 -0.873 1.560 ----- -0.488 RESID 98 (M): -2.464 0.331 0.768 -2.552 -2.621 0.240 RESID 99 (S): -0.930 0.024 -0.114 0.450 -0.111 -0.815 RESID 100 (L): 1.165 -0.130 -0.430 0.872 0.062 -1.106 RESID 101 (Y): 0.684 0.207 -0.513 -0.740 0.715 -0.002 RESID 102 (N): 0.464 -0.094 1.474 0.172 -0.044 0.566 RESID 103 (E): 0.555 0.059 1.450 0.268 -0.080 -0.074 RESID 104 (K): 0.191 -0.118 -0.491 -2.430 -3.097 0.544 RESID 105 (L): 2.443 0.077 1.766 0.500 -0.452 0.710 RESID 106 (K): 1.237 0.082 -0.536 -0.595 -0.140 -0.500 RESID 107 (Q): 2.540 -0.116 -0.947 -0.243 -1.692 -0.229 RESID 108 (L): 0.535 -0.060 1.002 0.892 -0.405 0.589 RESID 109 (K): 1.836 0.050 -0.350 0.106 -0.437 -0.318 RESID 110 (D): 0.490 0.005 0.568 0.884 1.037 -0.430 RESID 111 (G): 4.619 ----- ----- -0.765 ----- 0.661 RESID 112 (P): ----- 0.460 -0.516 -0.786 2.151 ----- RESID 113 (W): 1.537 -0.031 -0.550 0.765 -3.173 0.274 RESID 114 (D): -0.802 -0.078 ----- -0.531 -0.910 -1.459 RESID 115 (V): -0.640 -0.080 0.277 -0.036 -0.274 -0.265 RESID 116 (M): 2.208 0.103 0.838 -1.457 -1.421 -0.483 RESID 117 (L): 6.028 0.196 -0.911 0.724 -1.149 0.620 RESID 118 (K): -0.092 -0.128 -1.025 0.293 -0.073 -0.112 RESID 119 (R): -1.052 -0.075 1.320 0.114 -0.173 0.315 RESID 120 (S): 1.833 -0.128 -0.431 0.834 0.723 0.672 RESID 121 (L): 1.922 0.229 0.991 0.890 -0.600 0.306 RESID 122 (W): 0.964 -0.038 -1.364 0.817 0.528 0.011 RESID 123 (C): 0.796 -0.004 -0.366 -0.151 -0.173 -0.017 RESID 124 (C): -3.265 -0.255 -1.083 0.577 -0.222 -0.393 RESID 125 (I): -0.385 -0.081 1.801 1.787 0.208 -0.269 RESID 126 (D): 5.013 0.176 -0.478 1.602 0.111 0.880 RESID 127 (L): 1.255 -0.142 1.923 0.683 0.396 0.863 RESID 128 (F): -1.977 0.206 1.633 -1.006 -0.245 0.799 RESID 129 (S): -0.595 -0.242 -1.919 0.521 ----- -0.451 RESID 130 (C): 4.737 -0.123 -1.637 -3.340 -0.146 -0.233 RESID 131 (I): -0.734 0.093 -1.347 -0.857 1.338 0.175 RESID 132 (L): -4.389 -0.020 -0.666 -0.876 0.779 -0.435 RESID 133 (H): -1.524 -0.136 0.925 -0.266 2.750 -0.533 RESID 134 (L): -3.043 -0.402 0.463 -0.523 -2.531 0.864 RESID 135 (W): -1.827 0.434 -2.977 1.470 -1.973 -0.705 RESID 136 (K): -2.930 -0.197 -0.275 1.038 1.433 -1.535 RESID 137 (E): -0.228 0.001 -0.570 -0.663 0.057 0.487 RESID 138 (N): -0.282 0.092 -1.529 -1.283 1.068 0.288 RESID 139 (I): 0.909 0.096 0.561 0.545 0.046 -0.240 RESID 140 (S): 3.064 -0.160 ----- 0.551 0.358 0.494 RESID 142 (T): -2.243 -0.146 0.615 -0.085 0.083 0.164 RESID 143 (S): 2.668 ----- -0.936 -0.283 0.347 -0.372 RESID 144 (T): 2.678 0.227 -0.048 0.556 -0.235 0.308 RESID 145 (N): 0.764 -0.092 0.388 -0.472 -0.410 -0.111 RESID 146 (S): -0.084 -0.264 0.171 -0.205 0.132 0.195 RESID 147 (L): 1.333 -0.118 -0.306 0.313 -0.925 0.415 RESID 148 (Q): -0.530 -0.228 1.021 0.569 -0.338 -0.543 RESID 149 (K): 0.408 -0.069 -1.059 -0.068 -0.337 -0.307 RESID 150 (R): 0.455 -0.093 0.191 -0.113 -0.978 -0.471 RESID 151 (I): 1.529 -0.367 -0.791 4.463 1.669 -0.131 RESID 152 (K): -1.369 -0.051 -0.509 -0.425 -0.784 -0.210 RESID 153 (Y): -0.578 -0.063 0.322 -0.547 -1.199 0.504 RESID 154 (C): -1.028 -0.138 -0.433 4.358 1.637 0.401 RESID 155 (K): -1.989 -0.205 0.836 0.941 -0.245 -0.104 RESID 156 (I): 2.829 -0.011 1.793 -0.403 -0.228 -0.201 RESID 157 (Y): 1.351 0.219 1.132 0.158 ----- 0.918 RESID 158 (L): 1.341 0.123 1.515 0.962 0.229 0.730 RESID 159 (S): 1.343 0.200 ----- -0.637 0.387 -0.621 RESID 160 (K): ----- ----- ----- -1.864 -2.300 1.087 RESID 161 (L): 2.806 0.337 1.241 -0.016 0.034 0.938 RESID 162 (A): 2.024 0.084 0.197 0.024 0.025 0.198 RESID 163 (K): -0.167 -0.045 0.349 0.259 0.465 -0.046 RESID 164 (G): 2.007 ----- 0.250 0.709 ----- 0.223 RESID 165 (E): -0.569 -0.375 0.735 2.131 -0.577 0.270 RESID 166 (I): -2.367 0.136 -2.048 1.136 2.005 -0.863 DATA CS_STAT_INFO N RMS: 2.211 ppm Count: 156 Average Difference: -0.600 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 150 Average Difference: 0.044 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 146 Average Difference: 0.013 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 161 Average Difference: 0.003 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 150 Average Difference: 0.058 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 160 Average Difference: -0.044 +/- 0.519 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 122.502 0.309 RESID 2 (A): HA 4.023 4.023 4.327 -0.304 RESID 2 (A): C 179.915 179.915 178.641 1.274 RESID 2 (A): CA 55.117 55.117 55.289 -0.172 RESID 2 (A): CB 18.539 18.539 18.222 0.317 RESID 2 (A): H 8.509 8.509 8.531 -0.022 RESID 3 (S): N 115.308 115.308 112.935 2.373 RESID 3 (S): HA 4.097 4.097 4.173 -0.076 RESID 3 (S): C 176.706 176.706 176.527 0.179 RESID 3 (S): CA 60.665 60.665 61.476 -0.811 RESID 3 (S): CB 62.710 62.710 62.597 0.113 RESID 3 (S): H 7.996 7.996 8.455 -0.459 RESID 4 (N): N 122.688 122.688 120.920 1.768 RESID 4 (N): HA 4.304 4.304 4.409 -0.105 RESID 4 (N): C 176.258 176.258 177.542 -1.284 RESID 4 (N): CA 55.701 55.701 55.898 -0.197 RESID 4 (N): CB 38.177 38.177 37.477 0.700 RESID 4 (N): H 8.075 8.075 7.454 0.621 RESID 5 (A): N 121.900 121.900 122.388 -0.488 RESID 5 (A): HA 3.575 3.575 4.162 -0.587 RESID 5 (A): C 178.475 178.475 179.426 -0.951 RESID 5 (A): CA 55.833 55.833 55.009 0.824 RESID 5 (A): CB 17.615 17.615 18.187 -0.572 RESID 5 (A): H 8.659 8.659 7.717 0.942 RESID 6 (A): N 117.768 117.768 121.424 -3.656 RESID 6 (A): HA 3.787 3.787 4.014 -0.227 RESID 6 (A): C 180.494 180.494 179.442 1.052 RESID 6 (A): CA 55.350 55.350 55.021 0.329 RESID 6 (A): CB 17.902 17.902 18.041 -0.139 RESID 6 (A): H 7.864 7.864 7.737 0.127 RESID 7 (R): N 121.173 121.173 119.476 1.697 RESID 7 (R): HA 3.903 3.903 4.112 -0.209 RESID 7 (R): C 179.189 179.189 178.701 0.488 RESID 7 (R): CA 59.312 59.312 58.877 0.435 RESID 7 (R): CB 29.222 29.222 30.002 -0.780 RESID 7 (R): H 7.514 7.514 8.143 -0.629 RESID 8 (V): N 122.979 122.979 119.278 3.701 RESID 8 (V): HA 3.253 3.253 3.871 -0.618 RESID 8 (V): C 177.821 177.821 178.396 -0.575 RESID 8 (V): CA 67.772 67.772 66.508 1.264 RESID 8 (V): CB 31.441 31.441 31.214 0.227 RESID 8 (V): H 8.101 8.101 7.791 0.310 RESID 9 (V): N 119.801 119.801 120.248 -0.447 RESID 9 (V): HA 3.266 3.266 3.590 -0.324 RESID 9 (V): C 177.373 177.373 177.459 -0.086 RESID 9 (V): CA 67.484 67.484 67.211 0.273 RESID 9 (V): CB 31.625 31.625 31.245 0.380 RESID 9 (V): H 8.362 8.362 7.780 0.582 RESID 10 (A): N 122.360 122.360 121.287 1.073 RESID 10 (A): HA 3.936 3.936 4.026 -0.090 RESID 10 (A): C 180.762 180.762 179.434 1.328 RESID 10 (A): CA 55.444 55.444 55.578 -0.134 RESID 10 (A): CB 17.737 17.737 18.108 -0.371 RESID 10 (A): H 7.776 7.776 7.749 0.027 RESID 11 (T): N 117.376 117.376 111.624 5.752 RESID 11 (T): HA 3.816 3.816 3.983 -0.167 RESID 11 (T): C 175.775 175.775 176.604 -0.829 RESID 11 (T): CA 66.509 66.509 65.591 0.918 RESID 11 (T): CB 68.588 68.588 69.135 -0.547 RESID 11 (T): H 8.180 8.180 7.724 0.456 RESID 12 (A): N 125.308 125.308 125.327 -0.019 RESID 12 (A): HA 3.997 3.997 4.152 -0.155 RESID 12 (A): C 179.399 179.399 179.575 -0.176 RESID 12 (A): CA 56.076 56.076 55.606 0.470 RESID 12 (A): CB 19.244 19.244 18.429 0.815 RESID 12 (A): H 8.671 8.671 8.546 0.125 RESID 13 (K): N 116.977 116.977 118.241 -1.264 RESID 13 (K): C 179.646 179.646 178.689 0.957 RESID 13 (K): CA 58.921 58.921 59.782 -0.861 RESID 13 (K): CB 31.443 31.443 32.187 -0.744 RESID 13 (K): H 8.061 8.061 7.992 0.069 RESID 14 (D): N 121.988 121.988 120.182 1.806 RESID 14 (D): HA 4.353 4.353 4.364 -0.011 RESID 14 (D): C 179.446 179.446 178.468 0.978 RESID 14 (D): CA 57.509 57.509 56.840 0.668 RESID 14 (D): CB 40.001 40.001 40.343 -0.342 RESID 14 (D): H 7.669 7.669 7.616 0.053 RESID 15 (F): N 119.588 119.588 118.180 1.408 RESID 15 (F): HA 4.344 4.344 4.173 0.171 RESID 15 (F): C 178.373 178.373 177.977 0.396 RESID 15 (F): CA 62.237 62.237 61.788 0.449 RESID 15 (F): CB 37.496 37.496 38.763 -1.267 RESID 15 (F): H 7.913 7.913 8.094 -0.181 RESID 16 (D): N 121.705 121.705 120.151 1.554 RESID 16 (D): HA 3.995 3.995 4.415 -0.420 RESID 16 (D): C 180.071 180.071 178.386 1.685 RESID 16 (D): CA 58.149 58.149 56.894 1.255 RESID 16 (D): CB 41.487 41.487 40.695 0.792 RESID 16 (D): H 8.324 8.324 7.946 0.378 RESID 17 (K): N 118.825 118.825 118.536 0.289 RESID 17 (K): HA 4.037 4.037 4.104 -0.067 RESID 17 (K): C 178.407 178.407 178.272 0.135 RESID 17 (K): CA 59.061 59.061 58.540 0.521 RESID 17 (K): CB 32.584 32.584 32.538 0.046 RESID 17 (K): H 7.834 7.834 7.636 0.198 RESID 18 (V): N 110.562 110.562 116.825 -6.263 RESID 18 (V): HA 4.516 4.516 4.084 0.432 RESID 18 (V): C 176.144 176.144 176.707 -0.563 RESID 18 (V): CA 60.874 60.874 63.049 -2.175 RESID 18 (V): CB 31.160 31.160 31.790 -0.630 RESID 18 (V): H 7.185 7.185 7.480 -0.295 RESID 19 (G): N 109.272 109.272 107.193 2.079 RESID 19 (G): C 175.043 175.043 174.881 0.162 RESID 19 (G): CA 45.831 45.831 45.508 0.323 RESID 19 (G): H 7.723 7.723 7.698 0.025 RESID 20 (L): N 125.428 125.428 122.785 2.643 RESID 20 (L): HA 4.320 4.320 4.643 -0.323 RESID 20 (L): C 177.949 177.949 177.086 0.863 RESID 20 (L): CA 52.804 52.804 53.271 -0.467 RESID 20 (L): CB 39.917 39.917 39.745 0.172 RESID 20 (L): H 8.083 8.083 7.960 0.123 RESID 21 (G): N 107.804 107.804 110.003 -2.199 RESID 21 (G): C 176.278 176.278 176.240 0.038 RESID 21 (G): CA 47.294 47.294 47.631 -0.337 RESID 21 (G): H 7.982 7.982 7.900 0.082 RESID 22 (I): N 121.319 121.319 121.726 -0.407 RESID 22 (I): HA 3.910 3.910 3.827 0.083 RESID 22 (I): C 176.604 176.604 177.594 -0.990 RESID 22 (I): CA 61.446 61.446 63.380 -1.934 RESID 22 (I): CB 35.566 35.566 36.798 -1.232 RESID 22 (I): H 8.478 8.478 7.956 0.522 RESID 23 (I): N 120.377 120.377 119.768 0.609 RESID 23 (I): HA 3.713 3.713 3.656 0.057 RESID 23 (I): C 178.581 178.581 178.257 0.324 RESID 23 (I): CA 64.246 64.246 63.334 0.912 RESID 23 (I): CB 36.199 36.199 35.848 0.351 RESID 23 (I): H 6.869 6.869 7.606 -0.737 RESID 24 (G): N 103.449 103.449 108.030 -4.581 RESID 24 (G): C 175.308 175.308 175.744 -0.436 RESID 24 (G): CA 47.943 47.943 47.205 0.738 RESID 24 (G): H 7.488 7.488 7.848 -0.360 RESID 25 (Y): N 124.685 124.685 123.795 0.890 RESID 25 (Y): HA 3.666 3.666 3.503 0.163 RESID 25 (Y): C 176.208 176.208 176.768 -0.560 RESID 25 (Y): CA 61.371 61.371 61.644 -0.273 RESID 25 (Y): CB 38.267 38.267 38.149 0.118 RESID 25 (Y): H 7.931 7.931 8.202 -0.271 RESID 26 (Y): N 117.001 117.001 119.746 -2.745 RESID 26 (Y): HA 3.941 3.941 3.988 -0.047 RESID 26 (Y): C 178.753 178.753 177.458 1.295 RESID 26 (Y): CA 64.260 64.260 61.963 2.297 RESID 26 (Y): CB 37.521 37.521 38.788 -1.267 RESID 26 (Y): H 7.693 7.693 7.891 -0.198 RESID 27 (L): N 118.657 118.657 117.358 1.299 RESID 27 (L): HA 4.311 4.311 4.073 0.238 RESID 27 (L): CA 58.297 58.297 57.972 0.325 RESID 27 (L): CB 42.723 42.723 41.249 1.474 RESID 27 (L): H 8.339 8.339 7.952 0.387 RESID 28 (Q): N 118.593 118.593 118.446 0.147 RESID 28 (Q): HA 3.651 3.651 3.901 -0.250 RESID 28 (Q): C 177.282 177.282 178.674 -1.392 RESID 28 (Q): CA 58.829 58.829 58.826 0.003 RESID 28 (Q): CB 29.648 29.648 28.365 1.283 RESID 28 (Q): H 7.970 7.970 8.180 -0.210 RESID 29 (L): N 122.111 122.111 119.648 2.463 RESID 29 (L): HA 3.944 3.944 3.733 0.211 RESID 29 (L): CA 58.666 58.666 57.633 1.033 RESID 29 (L): CB 42.008 42.008 41.288 0.720 RESID 29 (L): H 7.979 7.979 7.457 0.522 RESID 30 (Y): N 119.283 119.283 119.977 -0.694 RESID 30 (Y): C 175.775 175.775 177.086 -1.311 RESID 30 (Y): CA 59.094 59.094 61.542 -2.448 RESID 30 (Y): CB 39.073 39.073 38.171 0.902 RESID 30 (Y): H 8.093 8.093 7.518 0.575 RESID 31 (A): N 121.327 121.327 122.147 -0.820 RESID 31 (A): HA 3.368 3.368 3.861 -0.493 RESID 31 (A): C 178.955 178.955 178.702 0.253 RESID 31 (A): CA 55.547 55.547 55.411 0.136 RESID 31 (A): CB 17.963 17.963 18.286 -0.323 RESID 31 (A): H 8.394 8.394 8.405 -0.011 RESID 32 (V): N 116.757 116.757 118.792 -2.035 RESID 32 (V): HA 3.260 3.260 3.591 -0.331 RESID 32 (V): CA 67.662 67.662 65.909 1.752 RESID 32 (V): CB 30.971 30.971 31.735 -0.764 RESID 32 (V): H 8.020 8.020 7.546 0.474 RESID 33 (E): N 118.775 118.775 119.882 -1.107 RESID 33 (E): HA 3.989 3.989 3.872 0.117 RESID 33 (E): C 179.746 179.746 178.627 1.119 RESID 33 (E): CA 60.003 60.003 58.911 1.091 RESID 33 (E): H 7.358 7.358 7.605 -0.247 RESID 34 (L): N 120.632 120.632 121.092 -0.460 RESID 34 (L): HA 3.649 3.649 3.810 -0.161 RESID 34 (L): C 180.336 180.336 178.529 1.807 RESID 34 (L): CA 57.675 57.675 57.782 -0.107 RESID 34 (L): CB 41.588 41.588 41.700 -0.112 RESID 34 (L): H 8.390 8.390 7.787 0.603 RESID 35 (I): N 121.240 121.240 118.755 2.485 RESID 35 (I): HA 3.542 3.542 3.738 -0.196 RESID 35 (I): C 178.604 178.604 178.432 0.172 RESID 35 (I): CA 65.547 65.547 65.085 0.462 RESID 35 (I): CB 38.731 38.731 37.660 1.071 RESID 35 (I): H 8.129 8.129 7.547 0.582 RESID 36 (L): N 115.637 115.637 118.070 -2.433 RESID 36 (L): HA 4.008 4.008 4.005 0.003 RESID 36 (L): C 178.001 178.001 177.878 0.123 RESID 36 (L): CA 56.076 56.076 57.195 -1.119 RESID 36 (L): CB 39.934 39.934 41.606 -1.672 RESID 36 (L): H 8.416 8.416 7.787 0.629 RESID 37 (S): N 114.106 114.106 112.251 1.855 RESID 37 (S): HA 3.991 3.991 4.205 -0.214 RESID 37 (S): C 173.997 173.997 175.419 -1.422 RESID 37 (S): CA 60.311 60.311 59.690 0.621 RESID 37 (S): CB 63.746 63.746 63.676 0.070 RESID 37 (S): H 7.517 7.517 7.530 -0.013 RESID 38 (E): N 123.003 123.003 121.962 1.041 RESID 38 (E): HA 4.369 4.369 4.191 0.178 RESID 38 (E): C 175.780 175.780 175.926 -0.146 RESID 38 (E): CA 55.365 55.365 56.477 -1.112 RESID 38 (E): CB 30.293 30.293 30.372 -0.079 RESID 38 (E): H 7.151 7.151 7.412 -0.261 RESID 39 (E): N 126.166 126.166 122.008 4.158 RESID 39 (E): HA 4.009 4.009 4.148 -0.139 RESID 39 (E): C 176.652 176.652 175.897 0.755 RESID 39 (E): CA 58.198 58.198 56.684 1.514 RESID 39 (E): CB 30.035 30.035 30.090 -0.055 RESID 39 (E): H 8.587 8.587 8.433 0.154 RESID 40 (D): N 120.047 120.047 121.095 -1.048 RESID 40 (D): HA 4.550 4.550 4.486 0.064 RESID 40 (D): C 175.035 175.035 175.655 -0.620 RESID 40 (D): CA 53.368 53.368 55.113 -1.745 RESID 40 (D): CB 40.023 40.023 40.974 -0.952 RESID 40 (D): H 8.504 8.504 8.558 -0.054 RESID 41 (R): N 120.671 120.671 123.654 -2.983 RESID 41 (R): HA 4.389 4.389 4.615 -0.226 RESID 41 (R): C 175.755 175.755 175.998 -0.243 RESID 41 (R): CA 55.008 55.008 54.786 0.222 RESID 41 (R): CB 31.549 31.549 32.298 -0.749 RESID 41 (R): H 7.672 7.672 8.288 -0.616 RESID 42 (S): N 120.330 120.330 117.252 3.078 RESID 42 (S): HA 3.837 3.837 4.348 -0.511 RESID 42 (S): CA 57.326 57.326 58.243 -0.917 RESID 42 (S): CB 65.762 65.762 63.727 2.035 RESID 42 (S): H 8.544 8.544 8.324 0.220 RESID 43 (Q): HA 3.989 3.989 3.974 0.015 RESID 43 (Q): C 178.907 178.907 178.097 0.810 RESID 43 (Q): CA 59.370 59.370 58.870 0.500 RESID 43 (Q): CB 27.963 27.963 28.816 -0.853 RESID 44 (E): N 120.328 120.328 119.089 1.239 RESID 44 (E): HA 4.013 4.013 3.976 0.037 RESID 44 (E): C 179.824 179.824 178.660 1.164 RESID 44 (E): CA 60.045 60.045 59.351 0.694 RESID 44 (E): CB 28.648 28.648 29.091 -0.443 RESID 44 (E): H 8.938 8.938 8.690 0.248 RESID 45 (M): N 121.030 121.030 118.466 2.564 RESID 45 (M): HA 4.412 4.412 4.200 0.212 RESID 45 (M): C 180.357 180.357 178.095 2.262 RESID 45 (M): CA 57.209 57.209 58.166 -0.957 RESID 45 (M): CB 32.436 32.436 32.573 -0.137 RESID 45 (M): H 7.756 7.756 7.723 0.033 RESID 46 (T): N 120.008 120.008 116.442 3.566 RESID 46 (T): HA 4.071 4.071 3.835 0.236 RESID 46 (T): CA 67.096 67.096 67.360 -0.264 RESID 46 (T): CB 68.954 68.954 68.655 0.299 RESID 46 (T): H 8.187 8.187 7.427 0.760 RESID 47 (A): HA 4.109 4.109 4.105 0.004 RESID 47 (A): C 180.118 180.118 179.248 0.870 RESID 47 (A): CA 55.339 55.339 55.035 0.305 RESID 47 (A): CB 17.832 17.832 18.309 -0.477 RESID 47 (A): H 8.238 8.238 8.255 -0.017 RESID 48 (L): N 122.093 122.093 120.516 1.577 RESID 48 (L): HA 4.263 4.263 4.058 0.205 RESID 48 (L): C 179.103 179.103 178.622 0.481 RESID 48 (L): CA 57.740 57.740 57.548 0.192 RESID 48 (L): CB 40.796 40.796 41.716 -0.920 RESID 48 (L): H 7.778 7.778 7.548 0.230 RESID 49 (A): N 120.130 120.130 120.543 -0.413 RESID 49 (A): HA 3.721 3.721 3.953 -0.232 RESID 49 (A): C 178.676 178.676 179.412 -0.736 RESID 49 (A): CA 55.721 55.721 55.362 0.359 RESID 49 (A): CB 17.827 17.827 18.060 -0.233 RESID 49 (A): H 8.432 8.432 8.194 0.238 RESID 50 (T): N 113.333 113.333 115.542 -2.209 RESID 50 (T): HA 3.895 3.895 3.826 0.069 RESID 50 (T): C 174.948 174.948 176.485 -1.537 RESID 50 (T): CA 67.334 67.334 68.010 -0.676 RESID 50 (T): CB 68.864 68.864 68.641 0.223 RESID 50 (T): H 7.857 7.857 8.040 -0.183 RESID 51 (E): N 122.698 122.698 122.084 0.614 RESID 51 (E): HA 4.068 4.068 4.021 0.047 RESID 51 (E): C 179.997 179.997 178.523 1.474 RESID 51 (E): CA 59.433 59.433 59.252 0.181 RESID 51 (E): CB 29.517 29.517 29.712 -0.195 RESID 51 (E): H 7.817 7.817 7.618 0.199 RESID 52 (L): N 121.100 121.100 121.355 -0.255 RESID 52 (L): HA 4.129 4.129 4.054 0.075 RESID 52 (L): CA 57.889 57.889 57.872 0.017 RESID 52 (L): CB 41.947 41.947 41.762 0.185 RESID 52 (L): H 8.628 8.628 7.616 1.012 RESID 53 (L): N 119.935 119.935 119.613 0.322 RESID 53 (L): C 179.671 179.671 178.381 1.290 RESID 53 (L): H 8.303 8.303 7.809 0.494 RESID 54 (D): N 120.339 120.339 119.319 1.020 RESID 54 (D): C 179.106 179.106 178.554 0.552 RESID 54 (D): H 7.901 7.901 7.963 -0.062 RESID 55 (T): N 120.237 120.237 117.212 3.025 RESID 55 (T): HA 3.696 3.696 3.979 -0.283 RESID 55 (T): CA 67.340 67.340 66.909 0.431 RESID 55 (T): CB 68.151 68.151 68.795 -0.644 RESID 55 (T): H 8.262 8.262 7.755 0.507 RESID 56 (I): N 123.953 123.953 122.008 1.945 RESID 56 (I): HA 3.843 3.843 3.616 0.227 RESID 56 (I): CA 65.894 65.894 65.862 0.032 RESID 56 (I): CB 38.133 38.133 37.572 0.562 RESID 56 (I): H 8.930 8.930 7.579 1.351 RESID 57 (E): CB 29.581 29.581 29.736 -0.155 RESID 58 (A): HA 4.031 4.031 4.130 -0.099 RESID 58 (A): C 179.875 179.875 179.479 0.396 RESID 58 (A): CA 55.266 55.266 54.806 0.460 RESID 58 (A): CB 17.985 17.985 18.289 -0.304 RESID 58 (A): H 7.764 7.764 8.434 -0.670 RESID 59 (F): N 121.988 121.988 119.884 2.104 RESID 59 (F): HA 4.226 4.226 4.122 0.104 RESID 59 (F): CA 61.439 61.439 61.681 -0.242 RESID 59 (F): CB 39.363 39.363 39.248 0.115 RESID 59 (F): H 8.159 8.159 8.625 -0.466 RESID 60 (K): HA 3.541 3.541 3.919 -0.378 RESID 60 (K): C 179.438 179.438 178.725 0.713 RESID 60 (K): CA 60.136 60.136 59.675 0.461 RESID 60 (K): CB 32.058 32.058 32.329 -0.271 RESID 61 (K): N 119.262 119.262 117.553 1.709 RESID 61 (K): HA 3.945 3.945 4.217 -0.272 RESID 61 (K): C 178.730 178.730 177.768 0.962 RESID 61 (K): CA 59.042 59.042 57.173 1.869 RESID 61 (K): CB 32.642 32.642 32.076 0.566 RESID 61 (K): H 7.832 7.832 7.786 0.046 RESID 62 (E): N 120.790 120.790 120.801 -0.011 RESID 62 (E): HA 3.935 3.935 3.944 -0.009 RESID 62 (E): C 178.424 178.424 177.990 0.434 RESID 62 (E): CA 58.714 58.714 58.804 -0.090 RESID 62 (E): CB 29.230 29.230 29.207 0.023 RESID 62 (E): H 7.982 7.982 7.682 0.300 RESID 63 (I): N 118.463 118.463 116.715 1.748 RESID 63 (I): HA 3.689 3.689 3.766 -0.077 RESID 63 (I): C 177.555 177.555 177.438 0.117 RESID 63 (I): CA 61.499 61.499 63.219 -1.720 RESID 63 (I): CB 36.524 36.524 38.597 -2.073 RESID 63 (I): H 7.732 7.732 7.291 0.441 RESID 64 (G): N 107.973 107.973 107.193 0.780 RESID 64 (G): C 175.271 175.271 174.971 0.300 RESID 64 (G): CA 45.902 45.902 46.078 -0.176 RESID 64 (G): H 7.661 7.661 7.886 -0.225 RESID 65 (G): N 108.464 108.464 106.856 1.608 RESID 65 (G): C 174.800 174.800 175.381 -0.581 RESID 65 (G): CA 45.646 45.646 45.233 0.413 RESID 65 (G): H 7.808 7.808 7.944 -0.136 RESID 66 (E): N 121.162 121.162 121.133 0.029 RESID 66 (E): HA 4.105 4.105 4.041 0.064 RESID 66 (E): C 177.230 177.230 177.984 -0.754 RESID 66 (E): CA 57.224 57.224 59.486 -2.262 RESID 66 (E): CB 29.992 29.992 29.662 0.330 RESID 66 (E): H 8.203 8.203 7.831 0.372 RESID 67 (S): N 116.468 116.468 113.784 2.684 RESID 67 (S): HA 4.249 4.249 4.205 0.044 RESID 67 (S): C 174.640 174.640 176.895 -2.255 RESID 67 (S): CA 58.930 58.930 61.860 -2.930 RESID 67 (S): CB 63.912 63.912 62.902 1.010 RESID 67 (S): H 8.206 8.206 8.406 -0.200 RESID 68 (E): N 122.400 122.400 120.847 1.553 RESID 68 (E): HA 4.153 4.153 4.088 0.065 RESID 68 (E): C 176.349 176.349 177.052 -0.703 RESID 68 (E): CA 56.823 56.823 58.554 -1.732 RESID 68 (E): CB 29.981 29.981 29.092 0.889 RESID 68 (E): H 8.168 8.168 8.536 -0.368 RESID 69 (A): N 124.342 124.342 119.734 4.608 RESID 69 (A): HA 4.188 4.188 4.147 0.041 RESID 69 (A): C 178.027 178.027 178.100 -0.073 RESID 69 (A): CA 52.558 52.558 53.610 -1.052 RESID 69 (A): CB 19.492 19.492 19.246 0.246 RESID 69 (A): H 7.939 7.939 7.412 0.526 RESID 70 (E): N 121.059 121.059 117.495 3.564 RESID 70 (E): HA 4.114 4.114 4.419 -0.305 RESID 70 (E): C 176.519 176.519 174.829 1.690 RESID 70 (E): CA 57.304 57.304 55.547 1.757 RESID 70 (E): CB 29.827 29.827 31.970 -2.143 RESID 70 (E): H 8.430 8.430 7.744 0.686 RESID 71 (D): N 120.274 120.274 121.389 -1.115 RESID 71 (D): HA 4.532 4.532 4.351 0.181 RESID 71 (D): C 176.369 176.369 177.100 -0.731 RESID 71 (D): CA 54.251 54.251 55.373 -1.121 RESID 71 (D): CB 40.840 40.840 39.636 1.204 RESID 71 (D): H 8.305 8.305 8.877 -0.572 RESID 72 (S): N 116.165 116.165 112.360 3.805 RESID 72 (S): HA 4.241 4.241 4.154 0.087 RESID 72 (S): C 174.567 174.567 175.769 -1.202 RESID 72 (S): CA 59.031 59.031 61.092 -2.061 RESID 72 (S): CB 64.040 64.040 63.575 0.465 RESID 72 (S): H 7.964 7.964 8.507 -0.543 RESID 73 (D): N 122.440 122.440 122.664 -0.224 RESID 73 (D): HA 4.534 4.534 4.421 0.113 RESID 73 (D): C 176.882 176.882 178.216 -1.334 RESID 73 (D): CA 54.443 54.443 57.412 -2.969 RESID 73 (D): CB 41.336 41.336 39.677 1.659 RESID 73 (D): H 8.392 8.392 8.569 -0.177 RESID 74 (K): N 123.270 123.270 121.043 2.227 RESID 74 (K): HA 4.093 4.093 4.026 0.067 RESID 74 (K): C 177.608 177.608 178.327 -0.719 RESID 74 (K): CA 57.465 57.465 59.979 -2.514 RESID 74 (K): CB 32.146 32.146 32.266 -0.120 RESID 74 (K): H 8.317 8.317 8.181 0.136 RESID 75 (S): N 116.557 116.557 116.358 0.199 RESID 75 (S): HA 4.197 4.197 4.196 0.001 RESID 75 (S): C 175.988 175.988 176.909 -0.921 RESID 75 (S): CA 60.434 60.434 61.893 -1.459 RESID 75 (S): CB 63.172 63.172 62.712 0.460 RESID 75 (S): H 8.387 8.387 8.064 0.323 RESID 76 (L): N 123.910 123.910 122.037 1.873 RESID 76 (L): HA 4.170 4.170 4.025 0.145 RESID 76 (L): C 178.083 178.083 178.804 -0.721 RESID 76 (L): CA 56.492 56.492 57.814 -1.322 RESID 76 (L): CB 41.697 41.697 41.593 0.104 RESID 76 (L): H 8.059 8.059 8.462 -0.403 RESID 77 (H): N 120.620 120.620 119.399 1.221 RESID 77 (H): HA 4.288 4.288 4.266 0.022 RESID 77 (H): C 177.667 177.667 177.813 -0.146 RESID 77 (H): CA 58.422 58.422 59.954 -1.532 RESID 77 (H): CB 30.264 30.264 29.827 0.437 RESID 77 (H): H 7.936 7.936 8.260 -0.324 RESID 78 (V): N 121.774 121.774 119.687 2.087 RESID 78 (V): HA 3.677 3.677 3.400 0.277 RESID 78 (V): CA 65.606 65.606 67.000 -1.394 RESID 78 (V): CB 31.864 31.864 31.802 0.062 RESID 78 (V): H 7.916 7.916 8.022 -0.106 RESID 79 (M): N 119.660 119.660 118.389 1.271 RESID 79 (M): HA 3.925 3.925 3.876 0.049 RESID 79 (M): C 177.077 177.077 178.382 -1.305 RESID 79 (M): CA 58.862 58.862 59.495 -0.633 RESID 79 (M): CB 32.852 32.852 32.191 0.661 RESID 79 (M): H 8.149 8.149 7.926 0.223 RESID 80 (N): N 117.337 117.337 118.132 -0.795 RESID 80 (N): HA 4.138 4.138 3.795 0.343 RESID 80 (N): C 178.133 178.133 177.632 0.501 RESID 80 (N): CA 57.039 57.039 55.782 1.257 RESID 80 (N): CB 38.996 38.996 37.823 1.173 RESID 80 (N): H 8.202 8.202 8.636 -0.434 RESID 81 (T): N 115.517 115.517 118.243 -2.726 RESID 81 (T): HA 3.896 3.896 4.021 -0.125 RESID 81 (T): C 175.186 175.186 176.447 -1.261 RESID 81 (T): CA 66.221 66.221 66.274 -0.053 RESID 81 (T): CB 69.087 69.087 68.371 0.716 RESID 81 (T): H 7.944 7.944 7.930 0.014 RESID 82 (L): N 119.074 119.074 120.341 -1.267 RESID 82 (L): HA 3.981 3.981 3.984 -0.003 RESID 82 (L): C 177.583 177.583 178.025 -0.442 RESID 82 (L): CA 56.540 56.540 57.317 -0.777 RESID 82 (L): CB 41.793 41.793 41.655 0.138 RESID 82 (L): H 7.547 7.547 7.695 -0.148 RESID 83 (I): N 118.085 118.085 115.948 2.137 RESID 83 (I): HA 3.843 3.843 3.292 0.551 RESID 83 (I): C 176.413 176.413 177.888 -1.475 RESID 83 (I): CA 62.727 62.727 63.783 -1.056 RESID 83 (I): CB 37.698 37.698 37.900 -0.202 RESID 83 (I): H 7.409 7.409 7.500 -0.091 RESID 84 (H): N 116.152 116.152 116.353 -0.201 RESID 84 (H): HA 4.595 4.595 4.357 0.238 RESID 84 (H): C 175.707 175.707 175.724 -0.017 RESID 84 (H): CA 58.628 58.628 56.310 2.317 RESID 84 (H): CB 31.403 31.403 30.218 1.185 RESID 84 (H): H 7.194 7.194 7.394 -0.200 RESID 85 (D): N 122.322 122.322 119.395 2.927 RESID 85 (D): HA 4.534 4.534 4.820 -0.286 RESID 85 (D): C 175.580 175.580 176.515 -0.935 RESID 85 (D): CA 53.345 53.345 53.045 0.300 RESID 85 (D): CB 41.118 41.118 41.568 -0.450 RESID 85 (D): H 8.505 8.505 7.693 0.812 RESID 86 (Q): N 122.783 122.783 127.137 -4.354 RESID 86 (Q): HA 3.963 3.963 4.099 -0.136 RESID 86 (Q): C 178.581 178.581 177.880 0.701 RESID 86 (Q): CA 57.954 57.954 59.301 -1.347 RESID 86 (Q): CB 28.894 28.894 29.284 -0.390 RESID 86 (Q): H 8.803 8.803 8.900 -0.097 RESID 87 (E): N 121.794 121.794 119.639 2.155 RESID 87 (E): HA 4.013 4.013 3.953 0.060 RESID 87 (E): C 178.290 178.290 178.857 -0.567 RESID 87 (E): CA 59.038 59.038 59.925 -0.887 RESID 87 (E): CB 28.980 28.980 29.229 -0.249 RESID 87 (E): H 8.072 8.072 8.439 -0.367 RESID 88 (K): N 119.345 119.345 118.287 1.058 RESID 88 (K): HA 3.755 3.755 4.085 -0.330 RESID 88 (K): C 180.040 180.040 178.783 1.257 RESID 88 (K): CA 59.411 59.411 58.770 0.641 RESID 88 (K): CB 32.007 32.007 31.598 0.409 RESID 88 (K): H 7.588 7.588 7.809 -0.221 RESID 89 (A): N 123.933 123.933 122.453 1.480 RESID 89 (A): HA 3.739 3.739 4.137 -0.398 RESID 89 (A): C 177.457 177.457 179.577 -2.120 RESID 89 (A): CA 55.970 55.970 55.291 0.679 RESID 89 (A): CB 18.656 18.656 18.262 0.394 RESID 89 (A): H 8.500 8.500 7.689 0.811 RESID 90 (K): N 119.244 119.244 119.644 -0.400 RESID 90 (K): HA 4.044 4.044 3.843 0.201 RESID 90 (K): C 177.774 177.774 178.803 -1.029 RESID 90 (K): CA 59.078 59.078 59.735 -0.657 RESID 90 (K): CB 30.241 30.241 32.389 -2.148 RESID 90 (K): H 6.845 6.845 7.858 -1.013 RESID 91 (I): N 117.718 117.718 117.687 0.031 RESID 91 (I): HA 3.398 3.398 3.636 -0.238 RESID 91 (I): C 177.670 177.670 177.577 0.093 RESID 91 (I): CA 63.998 63.998 64.828 -0.830 RESID 91 (I): CB 37.801 37.801 37.018 0.783 RESID 91 (I): H 7.293 7.293 8.024 -0.731 RESID 92 (Y): N 121.868 121.868 120.944 0.924 RESID 92 (Y): HA 4.123 4.123 4.052 0.071 RESID 92 (Y): C 178.781 178.781 177.439 1.342 RESID 92 (Y): CA 61.642 61.642 62.078 -0.437 RESID 92 (Y): CB 39.221 39.221 38.728 0.493 RESID 92 (Y): H 8.016 8.016 7.962 0.054 RESID 93 (M): N 118.984 118.984 119.330 -0.346 RESID 93 (M): HA 3.952 3.952 4.037 -0.085 RESID 93 (M): C 179.925 179.925 177.858 2.067 RESID 93 (M): CA 57.589 57.589 58.911 -1.322 RESID 93 (M): CB 30.752 30.752 32.635 -1.883 RESID 93 (M): H 8.464 8.464 8.601 -0.137 RESID 94 (L): N 125.441 125.441 120.462 4.979 RESID 94 (L): HA 3.870 3.870 3.759 0.111 RESID 94 (L): C 177.937 177.937 178.340 -0.403 RESID 94 (L): CA 58.761 58.761 58.354 0.407 RESID 94 (L): CB 41.762 41.762 41.420 0.342 RESID 94 (L): H 8.927 8.927 8.846 0.081 RESID 95 (N): N 119.066 119.066 118.087 0.979 RESID 95 (N): HA 4.262 4.262 4.304 -0.042 RESID 95 (N): CA 56.273 56.273 56.552 -0.279 RESID 95 (N): CB 37.605 37.605 38.312 -0.707 RESID 95 (N): H 8.691 8.691 8.206 0.485 RESID 96 (F): HA 4.665 4.665 4.448 0.217 RESID 96 (F): CA 62.071 62.071 61.282 0.789 RESID 96 (F): H 8.317 8.317 7.878 0.439 RESID 97 (T): N 118.178 118.178 117.393 0.785 RESID 97 (T): HA 3.338 3.338 3.838 -0.500 RESID 97 (T): C 176.074 176.074 176.959 -0.885 RESID 97 (T): CA 67.986 67.986 67.218 0.768 RESID 97 (T): H 8.214 8.214 8.925 -0.711 RESID 98 (M): N 120.097 120.097 119.956 0.141 RESID 98 (M): HA 4.403 4.403 4.411 -0.008 RESID 98 (M): C 178.696 178.696 178.349 0.347 RESID 98 (M): CA 57.029 57.029 56.967 0.062 RESID 98 (M): CB 29.898 29.898 31.387 -1.489 RESID 98 (M): H 8.885 8.885 8.496 0.389 RESID 99 (S): N 114.959 114.959 116.221 -1.262 RESID 99 (S): HA 4.199 4.199 4.130 0.069 RESID 99 (S): C 176.565 176.565 176.781 -0.216 RESID 99 (S): CA 61.965 61.965 60.982 0.983 RESID 99 (S): CB 62.565 62.565 63.115 -0.550 RESID 99 (S): H 7.515 7.515 7.904 -0.389 RESID 100 (L): N 125.380 125.380 123.946 1.434 RESID 100 (L): HA 3.776 3.776 3.860 -0.084 RESID 100 (L): C 177.689 177.689 177.987 -0.298 RESID 100 (L): CA 58.057 58.057 57.574 0.483 RESID 100 (L): CB 41.550 41.550 41.539 0.011 RESID 100 (L): H 7.400 7.400 8.229 -0.829 RESID 101 (Y): N 120.597 120.597 119.666 0.931 RESID 101 (Y): HA 4.116 4.116 4.090 0.026 RESID 101 (Y): C 176.825 176.825 177.110 -0.285 RESID 101 (Y): CA 61.888 61.888 62.167 -0.279 RESID 101 (Y): CB 38.993 38.993 38.406 0.587 RESID 101 (Y): H 8.880 8.880 8.401 0.479 RESID 102 (N): N 116.869 116.869 116.622 0.247 RESID 102 (N): HA 4.166 4.166 4.312 -0.146 RESID 102 (N): C 179.089 179.089 177.894 1.195 RESID 102 (N): CA 56.212 56.212 56.127 0.085 RESID 102 (N): CB 37.734 37.734 37.679 0.055 RESID 102 (N): H 8.543 8.543 8.014 0.529 RESID 103 (E): N 121.259 121.259 120.333 0.926 RESID 103 (E): HA 3.986 3.986 3.910 0.076 RESID 103 (E): C 179.968 179.968 178.859 1.109 RESID 103 (E): CA 59.517 59.517 59.456 0.061 RESID 103 (E): CB 29.550 29.550 29.381 0.169 RESID 103 (E): H 7.872 7.872 7.805 0.067 RESID 104 (K): N 120.268 120.268 118.973 1.295 RESID 104 (K): HA 4.046 4.046 4.202 -0.156 RESID 104 (K): C 178.355 178.355 179.030 -0.675 RESID 104 (K): CA 56.735 56.735 58.319 -1.584 RESID 104 (K): CB 29.113 29.113 31.909 -2.796 RESID 104 (K): H 8.384 8.384 7.498 0.886 RESID 105 (L): N 121.622 121.622 119.257 2.365 RESID 105 (L): HA 3.741 3.741 3.728 0.013 RESID 105 (L): C 180.552 180.552 178.616 1.936 RESID 105 (L): CA 58.172 58.172 58.273 -0.101 RESID 105 (L): CB 41.030 41.030 41.184 -0.154 RESID 105 (L): H 8.400 8.400 7.634 0.766 RESID 106 (K): N 119.498 119.498 118.448 1.050 RESID 106 (K): HA 3.914 3.914 3.828 0.086 RESID 106 (K): C 178.419 178.419 179.020 -0.601 RESID 106 (K): CA 59.383 59.383 59.943 -0.560 RESID 106 (K): CB 31.808 31.808 32.004 -0.196 RESID 106 (K): H 7.067 7.067 7.615 -0.548 RESID 107 (Q): N 121.405 121.405 118.836 2.569 RESID 107 (Q): HA 3.851 3.851 3.930 -0.079 RESID 107 (Q): C 177.935 177.935 178.875 -0.940 RESID 107 (Q): CA 58.481 58.481 58.693 -0.212 RESID 107 (Q): CB 26.798 26.798 28.475 -1.677 RESID 107 (Q): H 7.460 7.460 7.757 -0.297 RESID 108 (L): N 119.561 119.561 119.264 0.297 RESID 108 (L): HA 3.801 3.801 3.486 0.315 RESID 108 (L): C 179.195 179.195 177.936 1.259 RESID 108 (L): CA 58.393 58.393 57.385 1.008 RESID 108 (L): CB 41.266 41.266 41.662 -0.396 RESID 108 (L): H 8.208 8.208 7.568 0.640 RESID 109 (K): N 118.535 118.535 116.383 2.152 RESID 109 (K): HA 4.252 4.252 4.105 0.147 RESID 109 (K): C 177.726 177.726 178.114 -0.388 RESID 109 (K): CA 58.730 58.730 58.522 0.208 RESID 109 (K): CB 32.410 32.410 32.791 -0.381 RESID 109 (K): H 7.168 7.168 7.467 -0.299 RESID 110 (D): N 117.463 117.463 117.068 0.395 RESID 110 (D): HA 4.605 4.605 4.572 0.033 RESID 110 (D): C 177.360 177.360 176.691 0.669 RESID 110 (D): CA 55.896 55.896 55.196 0.700 RESID 110 (D): CB 42.577 42.577 41.422 1.155 RESID 110 (D): H 7.861 7.861 8.404 -0.543 RESID 111 (G): N 113.059 113.059 107.909 5.150 RESID 111 (G): CA 42.052 42.052 42.641 -0.589 RESID 111 (G): H 8.479 8.479 7.675 0.804 RESID 112 (P): HA 4.463 4.463 4.175 0.288 RESID 112 (P): C 175.090 175.090 175.702 -0.612 RESID 112 (P): CA 61.364 61.364 62.264 -0.900 RESID 112 (P): CB 34.850 34.850 32.829 2.021 RESID 113 (W): N 123.164 123.164 121.725 1.439 RESID 113 (W): HA 4.710 4.710 4.674 0.036 RESID 113 (W): C 174.605 174.605 175.204 -0.599 RESID 113 (W): CA 57.905 57.905 57.369 0.536 RESID 113 (W): CB 27.293 27.293 30.360 -3.067 RESID 113 (W): H 8.687 8.687 8.655 0.032 RESID 114 (D): N 121.356 121.356 122.384 -1.028 RESID 114 (D): HA 4.861 4.861 4.983 -0.122 RESID 114 (D): CA 52.249 52.249 52.761 -0.512 RESID 114 (D): CB 43.141 43.141 44.298 -1.157 RESID 114 (D): H 6.985 6.985 8.355 -1.370 RESID 115 (V): N 118.649 118.649 118.182 0.467 RESID 115 (V): HA 3.842 3.842 3.857 -0.015 RESID 115 (V): C 177.739 177.739 177.388 0.351 RESID 115 (V): CA 65.569 65.569 66.024 -0.455 RESID 115 (V): CB 31.677 31.677 32.110 -0.433 RESID 115 (V): H 8.206 8.206 8.443 -0.237 RESID 116 (M): N 120.401 120.401 118.881 1.520 RESID 116 (M): HA 4.303 4.303 4.200 0.103 RESID 116 (M): C 179.269 179.269 178.418 0.851 RESID 116 (M): CA 57.634 57.634 58.936 -1.302 RESID 116 (M): CB 30.414 30.414 31.938 -1.524 RESID 116 (M): H 7.642 7.642 8.128 -0.486 RESID 117 (L): N 125.503 125.503 119.039 6.464 RESID 117 (L): HA 4.245 4.245 4.020 0.225 RESID 117 (L): C 178.445 178.445 179.194 -0.749 RESID 117 (L): CA 58.200 58.200 57.495 0.705 RESID 117 (L): CB 40.089 40.089 41.137 -1.048 RESID 117 (L): H 8.157 8.157 7.630 0.527 RESID 118 (K): N 119.052 119.052 119.694 -0.642 RESID 118 (K): HA 3.805 3.805 3.981 -0.176 RESID 118 (K): C 178.251 178.251 179.382 -1.131 RESID 118 (K): CA 60.526 60.526 60.126 0.400 RESID 118 (K): CB 32.128 32.128 32.142 -0.014 RESID 118 (K): H 7.400 7.400 7.632 -0.232 RESID 119 (R): N 117.999 117.999 119.236 -1.237 RESID 119 (R): HA 4.220 4.220 4.340 -0.120 RESID 119 (R): C 180.441 180.441 179.084 1.357 RESID 119 (R): CA 59.817 59.817 59.516 0.301 RESID 119 (R): CB 30.085 30.085 30.219 -0.134 RESID 119 (R): H 8.265 8.265 7.980 0.285 RESID 120 (S): N 118.073 118.073 116.221 1.852 RESID 120 (S): HA 4.182 4.182 4.303 -0.121 RESID 120 (S): C 176.215 176.215 176.644 -0.429 RESID 120 (S): CA 62.817 62.817 62.250 0.567 RESID 120 (S): CB 63.550 63.550 63.200 0.349 RESID 120 (S): H 8.633 8.633 7.837 0.796 RESID 121 (L): N 125.029 125.029 123.221 1.808 RESID 121 (L): HA 4.219 4.219 4.080 0.139 RESID 121 (L): C 179.679 179.679 177.721 1.958 RESID 121 (L): CA 58.849 58.849 58.321 0.528 RESID 121 (L): CB 40.774 40.774 41.686 -0.912 RESID 121 (L): H 8.313 8.313 8.140 0.173 RESID 122 (W): N 120.217 120.217 119.414 0.803 RESID 122 (W): HA 4.340 4.340 4.344 -0.004 RESID 122 (W): C 177.527 177.527 178.821 -1.294 RESID 122 (W): CA 61.758 61.758 61.211 0.548 RESID 122 (W): CB 29.648 29.648 29.046 0.602 RESID 122 (W): H 7.928 7.928 7.837 0.091 RESID 123 (C): N 119.669 119.669 118.734 0.935 RESID 123 (C): HA 4.207 4.207 4.484 -0.277 RESID 123 (C): C 177.057 177.057 177.525 -0.468 RESID 123 (C): CA 62.600 62.600 62.564 0.036 RESID 123 (C): CB 25.899 25.899 26.090 -0.192 RESID 123 (C): H 8.273 8.273 8.285 -0.012 RESID 124 (C): N 116.898 116.898 119.822 -2.924 RESID 124 (C): HA 3.848 3.848 4.238 -0.390 RESID 124 (C): C 175.759 175.759 177.148 -1.389 RESID 124 (C): CA 65.653 65.653 64.185 1.468 RESID 124 (C): CB 27.517 27.517 27.046 0.471 RESID 124 (C): H 8.122 8.122 8.012 0.110 RESID 125 (I): N 120.498 120.498 121.092 -0.594 RESID 125 (I): HA 3.588 3.588 3.808 -0.221 RESID 125 (I): C 179.337 179.337 177.819 1.518 RESID 125 (I): CA 67.594 67.594 65.941 1.653 RESID 125 (I): CB 37.679 37.679 37.572 0.107 RESID 125 (I): H 8.092 8.092 8.451 -0.359 RESID 126 (D): N 125.084 125.084 120.836 4.248 RESID 126 (D): HA 4.617 4.617 4.448 0.169 RESID 126 (D): C 178.299 178.299 178.986 -0.687 RESID 126 (D): CA 59.004 59.004 57.683 1.321 RESID 126 (D): CB 40.296 40.296 40.199 0.097 RESID 126 (D): H 9.049 9.049 8.274 0.775 RESID 127 (L): N 122.591 122.591 120.086 2.505 RESID 127 (L): HA 3.867 3.867 3.873 -0.006 RESID 127 (L): C 179.655 179.655 178.978 0.677 RESID 127 (L): CA 58.661 58.661 58.030 0.631 RESID 127 (L): CB 42.194 42.194 41.574 0.620 RESID 127 (L): H 8.888 8.888 7.671 1.217 RESID 128 (F): N 117.498 117.498 118.502 -1.004 RESID 128 (F): HA 4.322 4.322 4.117 0.205 RESID 128 (F): C 178.533 178.533 178.400 0.133 RESID 128 (F): CA 60.932 60.932 62.390 -1.458 RESID 128 (F): CB 39.053 39.053 38.401 0.652 RESID 128 (F): H 8.947 8.947 7.913 1.034 RESID 129 (S): N 115.398 115.398 115.624 -0.226 RESID 129 (S): HA 4.046 4.046 4.284 -0.238 RESID 129 (S): C 175.168 175.168 176.938 -1.770 RESID 129 (S): CA 63.015 63.015 62.523 0.492 RESID 129 (S): H 8.578 8.578 8.812 -0.234 RESID 130 (C): N 125.556 125.556 120.531 5.025 RESID 130 (C): HA 4.109 4.109 4.120 -0.011 RESID 130 (C): C 175.294 175.294 176.934 -1.640 RESID 130 (C): CA 61.438 61.438 64.757 -3.319 RESID 130 (C): CB 27.050 27.050 27.553 -0.503 RESID 130 (C): H 8.289 8.289 8.365 -0.076 RESID 131 (I): N 120.232 120.232 121.351 -1.119 RESID 131 (I): HA 4.033 4.033 4.098 -0.065 RESID 131 (I): C 177.297 177.297 178.727 -1.430 RESID 131 (I): CA 64.652 64.652 65.638 -0.986 RESID 131 (I): CB 39.102 39.102 37.963 1.139 RESID 131 (I): H 7.943 7.943 8.350 -0.407 RESID 132 (L): N 116.422 116.422 120.493 -4.071 RESID 132 (L): HA 3.845 3.845 4.076 -0.231 RESID 132 (L): C 177.816 177.816 178.541 -0.725 RESID 132 (L): CA 57.078 57.078 58.100 -1.022 RESID 132 (L): CB 42.213 42.213 41.703 0.510 RESID 132 (L): H 7.846 7.846 8.453 -0.607 RESID 133 (H): N 116.929 116.929 118.942 -2.013 RESID 133 (H): HA 4.139 4.139 4.279 -0.140 RESID 133 (H): C 178.669 178.669 177.514 1.155 RESID 133 (H): CA 59.736 59.736 59.991 -0.255 RESID 133 (H): CB 33.152 33.152 30.534 2.618 RESID 133 (H): H 7.822 7.822 8.263 -0.441 RESID 134 (L): N 116.898 116.898 120.053 -3.155 RESID 134 (L): HA 3.733 3.733 4.200 -0.467 RESID 134 (L): C 179.402 179.402 179.058 0.344 RESID 134 (L): CA 57.227 57.227 57.819 -0.592 RESID 134 (L): CB 39.539 39.539 42.166 -2.627 RESID 134 (L): H 8.688 8.688 8.047 0.641 RESID 135 (W): N 115.602 115.602 117.938 -2.336 RESID 135 (W): HA 5.008 5.008 4.625 0.383 RESID 135 (W): C 175.022 175.022 178.050 -3.028 RESID 135 (W): CA 59.426 59.426 58.418 1.008 RESID 135 (W): CB 27.085 27.085 29.216 -2.131 RESID 135 (W): H 7.638 7.638 8.422 -0.784 RESID 136 (K): N 119.721 119.721 123.040 -3.319 RESID 136 (K): HA 3.816 3.816 3.975 -0.159 RESID 136 (K): C 178.279 178.279 178.344 -0.065 RESID 136 (K): CA 60.193 60.193 59.699 0.494 RESID 136 (K): CB 33.057 33.057 31.835 1.222 RESID 136 (K): H 6.538 6.538 8.350 -1.812 RESID 137 (E): N 115.407 115.407 115.930 -0.523 RESID 137 (E): HA 4.167 4.167 4.144 0.023 RESID 137 (E): C 176.700 176.700 177.374 -0.674 RESID 137 (E): CA 57.850 57.850 58.515 -0.665 RESID 137 (E): CB 29.160 29.160 29.006 0.153 RESID 137 (E): H 8.596 8.596 8.234 0.362 RESID 138 (N): N 116.669 116.669 116.413 0.256 RESID 138 (N): HA 4.906 4.906 4.824 0.082 RESID 138 (N): C 173.481 173.481 174.974 -1.493 RESID 138 (N): CA 52.814 52.814 53.953 -1.139 RESID 138 (N): CB 40.837 40.837 39.687 1.150 RESID 138 (N): H 8.343 8.343 8.166 0.177 RESID 139 (I): N 120.703 120.703 120.797 -0.094 RESID 139 (I): HA 4.344 4.344 4.274 0.070 RESID 139 (I): C 175.241 175.241 175.384 -0.143 RESID 139 (I): CA 60.792 60.792 58.621 2.171 RESID 139 (I): CB 40.274 40.274 38.688 1.586 RESID 139 (I): H 7.167 7.167 7.622 -0.455 RESID 140 (S): N 123.284 123.284 120.237 3.047 RESID 140 (S): HA 4.345 4.345 4.507 -0.162 RESID 140 (S): CA 58.095 58.095 57.224 0.871 RESID 140 (S): CB 65.370 65.370 64.422 0.948 RESID 140 (S): H 8.727 8.727 8.317 0.410 RESID 142 (T): N 113.868 113.868 116.046 -2.178 RESID 142 (T): HA 3.976 3.976 4.150 -0.174 RESID 142 (T): C 177.559 177.559 176.882 0.677 RESID 142 (T): CA 66.007 66.007 65.917 0.090 RESID 142 (T): CB 68.530 68.530 68.656 -0.126 RESID 142 (T): H 8.243 8.243 8.014 0.229 RESID 143 (S): N 120.786 120.786 118.624 2.162 RESID 143 (S): C 175.844 175.844 176.758 -0.914 RESID 143 (S): CA 62.102 62.102 62.443 -0.341 RESID 143 (S): CB 63.086 63.086 62.860 0.226 RESID 143 (S): H 7.915 7.915 8.634 -0.719 RESID 144 (T): N 120.946 120.946 117.524 3.422 RESID 144 (T): HA 4.299 4.299 4.051 0.248 RESID 144 (T): C 175.874 175.874 176.072 -0.198 RESID 144 (T): CA 67.487 67.487 66.508 0.979 RESID 144 (T): CB 68.485 68.485 68.890 -0.405 RESID 144 (T): H 8.746 8.746 8.638 0.108 RESID 145 (N): N 120.069 120.069 119.126 0.943 RESID 145 (N): HA 4.308 4.308 4.369 -0.061 RESID 145 (N): C 177.917 177.917 177.502 0.415 RESID 145 (N): CA 56.337 56.337 56.651 -0.313 RESID 145 (N): CB 38.100 38.100 38.633 -0.533 RESID 145 (N): H 7.940 7.940 7.857 0.083 RESID 146 (S): N 116.905 116.905 116.755 0.150 RESID 146 (S): HA 3.936 3.936 4.109 -0.173 RESID 146 (S): C 176.963 176.963 176.447 0.516 RESID 146 (S): CA 61.997 61.997 62.413 -0.416 RESID 146 (S): CB 62.879 62.879 63.118 -0.239 RESID 146 (S): H 7.951 7.951 7.754 0.197 RESID 147 (L): N 123.253 123.253 121.788 1.465 RESID 147 (L): HA 3.875 3.875 3.869 0.006 RESID 147 (L): C 178.726 178.726 178.690 0.036 RESID 147 (L): CA 58.580 58.580 58.617 -0.037 RESID 147 (L): CB 40.860 40.860 41.565 -0.705 RESID 147 (L): H 8.168 8.168 7.679 0.489 RESID 148 (Q): N 118.212 118.212 117.965 0.247 RESID 148 (Q): HA 3.817 3.817 3.915 -0.098 RESID 148 (Q): C 179.686 179.686 178.487 1.199 RESID 148 (Q): CA 59.243 59.243 58.538 0.705 RESID 148 (Q): CB 27.720 27.720 27.781 -0.061 RESID 148 (Q): H 8.295 8.295 8.497 -0.202 RESID 149 (K): N 120.770 120.770 120.587 0.183 RESID 149 (K): HA 3.901 3.901 3.956 -0.055 RESID 149 (K): C 178.006 178.006 179.126 -1.120 RESID 149 (K): CA 59.532 59.532 59.710 -0.178 RESID 149 (K): CB 31.892 31.892 32.153 -0.261 RESID 149 (K): H 7.955 7.955 7.996 -0.041 RESID 150 (R): N 119.244 119.244 119.215 0.029 RESID 150 (R): HA 3.840 3.840 3.984 -0.144 RESID 150 (R): C 178.858 178.858 178.892 -0.034 RESID 150 (R): CA 59.371 59.371 59.235 0.136 RESID 150 (R): CB 28.804 28.804 29.986 -1.182 RESID 150 (R): H 7.020 7.020 7.567 -0.547 RESID 151 (I): N 121.183 121.183 120.242 0.941 RESID 151 (I): HA 3.359 3.359 3.442 -0.083 RESID 151 (I): C 177.327 177.327 177.460 -0.133 RESID 151 (I): CA 67.196 67.196 65.149 2.047 RESID 151 (I): CB 38.272 38.272 37.466 0.806 RESID 151 (I): H 7.574 7.574 7.852 -0.278 RESID 152 (K): N 119.521 119.521 120.766 -1.245 RESID 152 (K): HA 3.773 3.773 3.872 -0.099 RESID 152 (K): C 178.016 178.016 178.424 -0.408 RESID 152 (K): CA 59.830 59.830 59.897 -0.067 RESID 152 (K): CB 31.581 31.581 32.325 -0.744 RESID 152 (K): H 7.629 7.629 8.279 -0.650 RESID 153 (Y): N 120.178 120.178 120.717 -0.539 RESID 153 (Y): HA 4.072 4.072 4.129 -0.057 RESID 153 (Y): C 178.195 178.195 177.657 0.538 RESID 153 (Y): CA 61.316 61.316 61.850 -0.534 RESID 153 (Y): CB 37.273 37.273 38.460 -1.187 RESID 153 (Y): H 8.407 8.407 8.100 0.307 RESID 154 (C): N 117.013 117.013 118.413 -1.400 RESID 154 (C): HA 4.072 4.072 4.221 -0.149 RESID 154 (C): C 176.827 176.827 176.956 -0.129 RESID 154 (C): CA 65.780 65.780 60.853 4.927 RESID 154 (C): CB 28.160 28.160 28.159 0.001 RESID 154 (C): H 8.291 8.291 7.842 0.449 RESID 155 (K): N 118.753 118.753 121.481 -2.728 RESID 155 (K): HA 3.671 3.671 3.813 -0.142 RESID 155 (K): C 179.904 179.904 179.061 0.843 RESID 155 (K): CA 60.484 60.484 59.443 1.041 RESID 155 (K): CB 31.943 31.943 32.158 -0.215 RESID 155 (K): H 7.934 7.934 7.960 -0.026 RESID 156 (I): N 123.873 123.873 120.732 3.141 RESID 156 (I): HA 3.584 3.584 3.558 0.026 RESID 156 (I): C 179.501 179.501 177.603 1.898 RESID 156 (I): CA 65.240 65.240 65.455 -0.215 RESID 156 (I): CB 37.642 37.642 37.788 -0.146 RESID 156 (I): H 8.314 8.314 8.441 -0.127 RESID 157 (Y): N 121.132 121.132 119.884 1.248 RESID 157 (Y): HA 4.165 4.165 3.973 0.192 RESID 157 (Y): C 178.558 178.558 177.530 1.028 RESID 157 (Y): CA 62.110 62.110 61.919 0.191 RESID 157 (Y): H 8.442 8.442 7.583 0.859 RESID 158 (L): N 120.964 120.964 119.927 1.037 RESID 158 (L): HA 3.912 3.912 3.840 0.072 RESID 158 (L): C 180.130 180.130 178.707 1.423 RESID 158 (L): CA 58.686 58.686 57.632 1.054 RESID 158 (L): CB 41.730 41.730 41.535 0.195 RESID 158 (L): H 8.469 8.469 8.009 0.460 RESID 159 (S): N 116.653 116.653 114.506 2.147 RESID 159 (S): HA 4.246 4.246 4.065 0.181 RESID 159 (S): CA 61.460 61.460 61.949 -0.489 RESID 159 (S): CB 62.849 62.849 62.676 0.173 RESID 159 (S): H 7.758 7.758 8.428 -0.670 RESID 160 (K): CA 57.373 57.373 59.144 -1.771 RESID 160 (K): CB 29.832 29.832 31.928 -2.096 RESID 160 (K): H 8.425 8.425 7.434 0.991 RESID 161 (L): N 121.686 121.686 119.224 2.462 RESID 161 (L): HA 4.163 4.163 3.866 0.297 RESID 161 (L): C 180.224 180.224 179.208 1.016 RESID 161 (L): CA 57.584 57.584 57.557 0.027 RESID 161 (L): CB 41.462 41.462 40.957 0.505 RESID 161 (L): H 8.323 8.323 7.453 0.870 RESID 162 (A): N 123.102 123.102 120.948 2.154 RESID 162 (A): HA 4.130 4.130 4.063 0.067 RESID 162 (A): C 179.487 179.487 179.257 0.230 RESID 162 (A): CA 54.744 54.744 54.693 0.051 RESID 162 (A): CB 18.403 18.403 18.537 -0.134 RESID 162 (A): H 7.978 7.978 7.581 0.397 RESID 163 (K): N 116.069 116.069 116.576 -0.507 RESID 163 (K): HA 4.223 4.223 4.265 -0.042 RESID 163 (K): C 176.987 176.987 176.553 0.434 RESID 163 (K): CA 56.606 56.606 56.348 0.258 RESID 163 (K): CB 33.206 33.206 32.708 0.498 RESID 163 (K): H 7.697 7.697 7.722 -0.025 RESID 164 (G): N 108.540 108.540 106.376 2.164 RESID 164 (G): C 174.721 174.721 174.297 0.424 RESID 164 (G): CA 45.791 45.791 45.002 0.789 RESID 164 (G): H 7.772 7.772 7.355 0.417 RESID 165 (E): N 119.886 119.886 120.068 -0.182 RESID 165 (E): HA 4.050 4.050 4.330 -0.280 RESID 165 (E): C 176.027 176.027 175.052 0.975 RESID 165 (E): CA 56.853 56.853 55.072 1.781 RESID 165 (E): CB 30.338 30.338 31.022 -0.684 RESID 165 (E): H 8.065 8.065 7.878 0.187 RESID 166 (I): N 117.926 117.926 120.534 -2.608 RESID 166 (I): HA 3.902 3.902 3.801 0.101 RESID 166 (I): C 174.138 174.138 176.592 -2.454 RESID 166 (I): CA 60.455 60.455 59.035 1.420 RESID 166 (I): CB 40.202 40.202 38.732 1.470 RESID 166 (I): H 7.282 7.282 8.102 -0.820 N HA C CA CB H RESID 3 (S): 2.373 -0.076 0.179 -0.811 0.113 -0.459 RESID 4 (N): 1.768 -0.105 -1.284 -0.197 0.700 0.621 RESID 5 (A): -0.488 -0.587 -0.951 0.824 -0.572 0.942 RESID 6 (A): -3.656 -0.227 1.052 0.329 -0.139 0.127 RESID 7 (R): 1.697 -0.209 0.488 0.435 -0.780 -0.629 RESID 8 (V): 3.701 -0.618 -0.575 1.264 0.227 0.310 RESID 9 (V): -0.447 -0.324 -0.086 0.273 0.380 0.582 RESID 10 (A): 1.073 -0.090 1.328 -0.134 -0.371 0.027 RESID 11 (T): 5.752 -0.167 -0.829 0.918 -0.547 0.456 RESID 12 (A): -0.019 -0.155 -0.176 0.470 0.815 0.125 RESID 13 (K): -1.264 ----- 0.957 -0.861 -0.744 0.069 RESID 14 (D): 1.806 -0.011 0.978 0.668 -0.342 0.053 RESID 15 (F): 1.408 0.171 0.396 0.449 -1.267 -0.181 RESID 16 (D): 1.554 -0.420 1.685 1.255 0.792 0.378 RESID 17 (K): 0.289 -0.067 0.135 0.521 0.046 0.198 RESID 18 (V): -6.263 0.432 -0.563 -2.175 -0.630 -0.295 RESID 19 (G): 2.079 ----- 0.162 0.323 ----- 0.025 RESID 20 (L): 2.643 -0.323 0.863 -0.467 0.172 0.123 RESID 21 (G): -2.199 ----- 0.038 -0.337 ----- 0.082 RESID 22 (I): -0.407 0.083 -0.990 -1.934 -1.232 0.522 RESID 23 (I): 0.609 0.057 0.324 0.912 0.351 -0.737 RESID 24 (G): -4.581 ----- -0.436 0.738 ----- -0.360 RESID 25 (Y): 0.890 0.163 -0.560 -0.273 0.118 -0.271 RESID 26 (Y): -2.745 -0.047 1.295 2.297 -1.267 -0.198 RESID 27 (L): 1.299 0.238 ----- 0.325 1.474 0.387 RESID 28 (Q): 0.147 -0.250 -1.392 0.003 1.283 -0.210 RESID 29 (L): 2.463 0.211 ----- 1.033 0.720 0.522 RESID 30 (Y): -0.694 ----- -1.311 -2.448 0.902 0.575 RESID 31 (A): -0.820 -0.493 0.253 0.136 -0.323 -0.011 RESID 32 (V): -2.035 -0.331 ----- 1.752 -0.764 0.474 RESID 33 (E): -1.107 0.117 1.119 1.091 ----- -0.247 RESID 34 (L): -0.460 -0.161 1.807 -0.107 -0.112 0.603 RESID 35 (I): 2.485 -0.196 0.172 0.462 1.071 0.582 RESID 36 (L): -2.433 0.003 0.123 -1.119 -1.672 0.629 RESID 37 (S): 1.855 -0.214 -1.422 0.621 0.070 -0.013 RESID 38 (E): 1.041 0.178 -0.146 -1.112 -0.079 -0.261 RESID 39 (E): 4.158 -0.139 0.755 1.514 -0.055 0.154 RESID 40 (D): -1.048 0.064 -0.620 -1.745 -0.952 -0.054 RESID 41 (R): -2.983 -0.226 -0.243 0.222 -0.749 -0.616 RESID 42 (S): 3.078 -0.511 ----- -0.917 2.035 0.220 RESID 43 (Q): ----- 0.015 0.810 0.500 -0.853 ----- RESID 44 (E): 1.239 0.037 1.164 0.694 -0.443 0.248 RESID 45 (M): 2.564 0.212 2.262 -0.957 -0.137 0.033 RESID 46 (T): 3.566 0.236 ----- -0.264 0.299 0.760 RESID 47 (A): ----- 0.004 0.870 0.305 -0.477 -0.017 RESID 48 (L): 1.577 0.205 0.481 0.192 -0.920 0.230 RESID 49 (A): -0.413 -0.232 -0.736 0.359 -0.233 0.238 RESID 50 (T): -2.209 0.069 -1.537 -0.676 0.223 -0.183 RESID 51 (E): 0.614 0.047 1.474 0.181 -0.195 0.199 RESID 52 (L): -0.255 0.075 ----- 0.017 0.185 1.012 RESID 53 (L): 0.322 ----- 1.290 ----- ----- 0.494 RESID 54 (D): 1.020 ----- 0.552 ----- ----- -0.062 RESID 55 (T): 3.025 -0.283 ----- 0.431 -0.644 0.507 RESID 56 (I): 1.945 0.227 ----- 0.032 0.562 1.351 RESID 57 (E): ----- ----- ----- ----- -0.155 ----- RESID 58 (A): ----- -0.099 0.396 0.460 -0.304 -0.670 RESID 59 (F): 2.104 0.104 ----- -0.242 0.115 -0.466 RESID 60 (K): ----- -0.378 0.713 0.461 -0.271 ----- RESID 61 (K): 1.709 -0.272 0.962 1.869 0.566 0.046 RESID 62 (E): -0.011 -0.009 0.434 -0.090 0.023 0.300 RESID 63 (I): 1.748 -0.077 0.117 -1.720 -2.073 0.441 RESID 64 (G): 0.780 ----- 0.300 -0.176 ----- -0.225 RESID 65 (G): 1.608 ----- -0.581 0.413 ----- -0.136 RESID 66 (E): 0.029 0.064 -0.754 -2.262 0.330 0.372 RESID 67 (S): 2.684 0.044 -2.255 -2.930 1.010 -0.200 RESID 68 (E): 1.553 0.065 -0.703 -1.732 0.889 -0.368 RESID 69 (A): 4.608 0.041 -0.073 -1.052 0.246 0.526 RESID 70 (E): 3.564 -0.305 1.690 1.757 -2.143 0.686 RESID 71 (D): -1.115 0.181 -0.731 -1.121 1.204 -0.572 RESID 72 (S): 3.805 0.087 -1.202 -2.061 0.465 -0.543 RESID 73 (D): -0.224 0.113 -1.334 -2.969 1.659 -0.177 RESID 74 (K): 2.227 0.067 -0.719 -2.514 -0.120 0.136 RESID 75 (S): 0.199 0.001 -0.921 -1.459 0.460 0.323 RESID 76 (L): 1.873 0.145 -0.721 -1.322 0.104 -0.403 RESID 77 (H): 1.221 0.022 -0.146 -1.532 0.437 -0.324 RESID 78 (V): 2.087 0.277 ----- -1.394 0.062 -0.106 RESID 79 (M): 1.271 0.049 -1.305 -0.633 0.661 0.223 RESID 80 (N): -0.795 0.343 0.501 1.257 1.173 -0.434 RESID 81 (T): -2.726 -0.125 -1.261 -0.053 0.716 0.014 RESID 82 (L): -1.267 -0.003 -0.442 -0.777 0.138 -0.148 RESID 83 (I): 2.137 0.551 -1.475 -1.056 -0.202 -0.091 RESID 84 (H): -0.201 0.238 -0.017 2.317 1.185 -0.200 RESID 85 (D): 2.927 -0.286 -0.935 0.300 -0.450 0.812 RESID 86 (Q): -4.354 -0.136 0.701 -1.347 -0.390 -0.097 RESID 87 (E): 2.155 0.060 -0.567 -0.887 -0.249 -0.367 RESID 88 (K): 1.058 -0.330 1.257 0.641 0.409 -0.221 RESID 89 (A): 1.480 -0.398 -2.120 0.679 0.394 0.811 RESID 90 (K): -0.400 0.201 -1.029 -0.657 -2.148 -1.013 RESID 91 (I): 0.031 -0.238 0.093 -0.830 0.783 -0.731 RESID 92 (Y): 0.924 0.071 1.342 -0.437 0.493 0.054 RESID 93 (M): -0.346 -0.085 2.067 -1.322 -1.883 -0.137 RESID 94 (L): 4.979 0.111 -0.403 0.407 0.342 0.081 RESID 95 (N): 0.979 -0.042 ----- -0.279 -0.707 0.485 RESID 96 (F): ----- 0.217 ----- 0.789 ----- 0.439 RESID 97 (T): 0.785 -0.500 -0.885 0.768 ----- -0.711 RESID 98 (M): 0.141 -0.008 0.347 0.062 -1.489 0.389 RESID 99 (S): -1.262 0.069 -0.216 0.983 -0.550 -0.389 RESID 100 (L): 1.434 -0.084 -0.298 0.483 0.011 -0.829 RESID 101 (Y): 0.931 0.026 -0.285 -0.279 0.587 0.479 RESID 102 (N): 0.247 -0.146 1.195 0.085 0.055 0.529 RESID 103 (E): 0.926 0.076 1.109 0.061 0.169 0.067 RESID 104 (K): 1.295 -0.156 -0.675 -1.584 -2.796 0.886 RESID 105 (L): 2.365 0.013 1.936 -0.101 -0.154 0.766 RESID 106 (K): 1.050 0.086 -0.601 -0.560 -0.196 -0.548 RESID 107 (Q): 2.569 -0.079 -0.940 -0.212 -1.677 -0.297 RESID 108 (L): 0.297 0.315 1.259 1.008 -0.396 0.640 RESID 109 (K): 2.152 0.147 -0.388 0.208 -0.381 -0.299 RESID 110 (D): 0.395 0.033 0.669 0.700 1.155 -0.543 RESID 111 (G): 5.150 ----- ----- -0.589 ----- 0.804 RESID 112 (P): ----- 0.288 -0.612 -0.900 2.021 ----- RESID 113 (W): 1.439 0.036 -0.599 0.536 -3.067 0.032 RESID 114 (D): -1.028 -0.122 ----- -0.512 -1.157 -1.370 RESID 115 (V): 0.467 -0.015 0.351 -0.455 -0.433 -0.237 RESID 116 (M): 1.520 0.103 0.851 -1.302 -1.524 -0.486 RESID 117 (L): 6.464 0.225 -0.749 0.705 -1.048 0.527 RESID 118 (K): -0.642 -0.176 -1.131 0.400 -0.014 -0.232 RESID 119 (R): -1.237 -0.120 1.357 0.301 -0.134 0.285 RESID 120 (S): 1.852 -0.121 -0.429 0.567 0.349 0.796 RESID 121 (L): 1.808 0.139 1.958 0.528 -0.912 0.173 RESID 122 (W): 0.803 -0.004 -1.294 0.548 0.602 0.091 RESID 123 (C): 0.935 -0.277 -0.468 0.036 -0.192 -0.012 RESID 124 (C): -2.924 -0.390 -1.389 1.468 0.471 0.110 RESID 125 (I): -0.594 -0.221 1.518 1.653 0.107 -0.359 RESID 126 (D): 4.248 0.169 -0.687 1.321 0.097 0.775 RESID 127 (L): 2.505 -0.006 0.677 0.631 0.620 1.217 RESID 128 (F): -1.004 0.205 0.133 -1.458 0.652 1.034 RESID 129 (S): -0.226 -0.238 -1.770 0.492 ----- -0.234 RESID 130 (C): 5.025 -0.011 -1.640 -3.319 -0.503 -0.076 RESID 131 (I): -1.119 -0.065 -1.430 -0.986 1.139 -0.407 RESID 132 (L): -4.071 -0.231 -0.725 -1.022 0.510 -0.607 RESID 133 (H): -2.013 -0.140 1.155 -0.255 2.618 -0.441 RESID 134 (L): -3.155 -0.467 0.344 -0.592 -2.627 0.641 RESID 135 (W): -2.336 0.383 -3.028 1.008 -2.131 -0.784 RESID 136 (K): -3.319 -0.159 -0.065 0.494 1.222 -1.812 RESID 137 (E): -0.523 0.023 -0.674 -0.665 0.153 0.362 RESID 138 (N): 0.256 0.082 -1.493 -1.139 1.150 0.177 RESID 139 (I): -0.094 0.070 -0.143 2.171 1.586 -0.455 RESID 140 (S): 3.047 -0.162 ----- 0.871 0.948 0.410 RESID 142 (T): -2.178 -0.174 0.677 0.090 -0.126 0.229 RESID 143 (S): 2.162 ----- -0.914 -0.341 0.226 -0.719 RESID 144 (T): 3.422 0.248 -0.198 0.979 -0.405 0.108 RESID 145 (N): 0.943 -0.061 0.415 -0.313 -0.533 0.083 RESID 146 (S): 0.150 -0.173 0.516 -0.416 -0.239 0.197 RESID 147 (L): 1.465 0.006 0.036 -0.037 -0.705 0.489 RESID 148 (Q): 0.247 -0.098 1.199 0.705 -0.061 -0.202 RESID 149 (K): 0.183 -0.055 -1.120 -0.178 -0.261 -0.041 RESID 150 (R): 0.029 -0.144 -0.034 0.136 -1.182 -0.547 RESID 151 (I): 0.941 -0.083 -0.133 2.047 0.806 -0.278 RESID 152 (K): -1.245 -0.099 -0.408 -0.067 -0.744 -0.650 RESID 153 (Y): -0.539 -0.057 0.538 -0.534 -1.187 0.307 RESID 154 (C): -1.400 -0.149 -0.129 4.927 0.001 0.449 RESID 155 (K): -2.728 -0.142 0.843 1.041 -0.215 -0.026 RESID 156 (I): 3.141 0.026 1.898 -0.215 -0.146 -0.127 RESID 157 (Y): 1.248 0.192 1.028 0.191 ----- 0.859 RESID 158 (L): 1.037 0.072 1.423 1.054 0.195 0.460 RESID 159 (S): 2.147 0.181 ----- -0.489 0.173 -0.670 RESID 160 (K): ----- ----- ----- -1.771 -2.096 0.991 RESID 161 (L): 2.462 0.297 1.016 0.027 0.505 0.870 RESID 162 (A): 2.154 0.067 0.230 0.051 -0.134 0.397 RESID 163 (K): -0.507 -0.042 0.434 0.258 0.498 -0.025 RESID 164 (G): 2.164 ----- 0.424 0.789 ----- 0.417 RESID 165 (E): -0.182 -0.280 0.975 1.781 -0.684 0.187 RESID 166 (I): -2.608 0.101 -2.454 1.420 1.470 -0.820 DATA CS_STAT_INFO N RMS: 2.189 ppm Count: 156 Average Difference: -0.636 +/- 2.102 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 150 Average Difference: 0.036 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 146 Average Difference: 0.001 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 161 Average Difference: 0.021 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 150 Average Difference: 0.073 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 160 Average Difference: -0.057 +/- 0.507 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 125.004 -2.193 RESID 2 (A): HA 4.023 4.023 4.003 0.020 RESID 2 (A): C 179.915 179.915 178.639 1.276 RESID 2 (A): CA 55.117 55.117 55.491 -0.374 RESID 2 (A): CB 18.539 18.539 18.359 0.180 RESID 2 (A): H 8.509 8.509 8.933 -0.424 RESID 3 (S): N 115.308 115.308 112.454 2.854 RESID 3 (S): HA 4.097 4.097 4.081 0.016 RESID 3 (S): C 176.706 176.706 176.262 0.444 RESID 3 (S): CA 60.665 60.665 61.152 -0.487 RESID 3 (S): CB 62.710 62.710 62.770 -0.060 RESID 3 (S): H 7.996 7.996 8.479 -0.483 RESID 4 (N): N 122.688 122.688 120.051 2.637 RESID 4 (N): HA 4.304 4.304 4.426 -0.122 RESID 4 (N): C 176.258 176.258 177.226 -0.968 RESID 4 (N): CA 55.701 55.701 55.910 -0.209 RESID 4 (N): CB 38.177 38.177 37.813 0.364 RESID 4 (N): H 8.075 8.075 8.243 -0.168 RESID 5 (A): N 121.900 121.900 122.134 -0.234 RESID 5 (A): HA 3.575 3.575 3.968 -0.393 RESID 5 (A): C 178.475 178.475 179.060 -0.585 RESID 5 (A): CA 55.833 55.833 55.105 0.728 RESID 5 (A): CB 17.615 17.615 18.415 -0.799 RESID 5 (A): H 8.659 8.659 7.625 1.034 RESID 6 (A): N 117.768 117.768 121.508 -3.740 RESID 6 (A): HA 3.787 3.787 3.968 -0.181 RESID 6 (A): C 180.494 180.494 179.423 1.071 RESID 6 (A): CA 55.350 55.350 55.061 0.289 RESID 6 (A): CB 17.902 17.902 17.981 -0.079 RESID 6 (A): H 7.864 7.864 7.695 0.169 RESID 7 (R): N 121.173 121.173 119.298 1.875 RESID 7 (R): HA 3.903 3.903 4.081 -0.178 RESID 7 (R): C 179.189 179.189 178.625 0.564 RESID 7 (R): CA 59.312 59.312 58.903 0.409 RESID 7 (R): CB 29.222 29.222 30.090 -0.868 RESID 7 (R): H 7.514 7.514 8.003 -0.489 RESID 8 (V): N 122.979 122.979 119.666 3.313 RESID 8 (V): HA 3.253 3.253 3.751 -0.498 RESID 8 (V): C 177.821 177.821 178.310 -0.489 RESID 8 (V): CA 67.772 67.772 66.328 1.444 RESID 8 (V): CB 31.441 31.441 31.085 0.356 RESID 8 (V): H 8.101 8.101 7.796 0.305 RESID 9 (V): N 119.801 119.801 120.248 -0.447 RESID 9 (V): HA 3.266 3.266 3.592 -0.326 RESID 9 (V): C 177.373 177.373 177.472 -0.099 RESID 9 (V): CA 67.484 67.484 65.864 1.620 RESID 9 (V): CB 31.625 31.625 30.322 1.303 RESID 9 (V): H 8.362 8.362 7.872 0.490 RESID 10 (A): N 122.360 122.360 121.538 0.822 RESID 10 (A): HA 3.936 3.936 4.045 -0.109 RESID 10 (A): C 180.762 180.762 179.587 1.175 RESID 10 (A): CA 55.444 55.444 55.709 -0.265 RESID 10 (A): CB 17.737 17.737 18.148 -0.411 RESID 10 (A): H 7.776 7.776 7.732 0.044 RESID 11 (T): N 117.376 117.376 112.452 4.924 RESID 11 (T): HA 3.816 3.816 4.079 -0.263 RESID 11 (T): C 175.775 175.775 176.350 -0.575 RESID 11 (T): CA 66.509 66.509 65.431 1.078 RESID 11 (T): CB 68.588 68.588 68.461 0.127 RESID 11 (T): H 8.180 8.180 7.683 0.497 RESID 12 (A): N 125.308 125.308 125.548 -0.240 RESID 12 (A): HA 3.997 3.997 3.746 0.251 RESID 12 (A): C 179.399 179.399 179.483 -0.084 RESID 12 (A): CA 56.076 56.076 55.459 0.618 RESID 12 (A): CB 19.244 19.244 18.224 1.020 RESID 12 (A): H 8.671 8.671 8.414 0.257 RESID 13 (K): N 116.977 116.977 118.467 -1.490 RESID 13 (K): C 179.646 179.646 178.815 0.831 RESID 13 (K): CA 58.921 58.921 59.883 -0.962 RESID 13 (K): CB 31.443 31.443 32.243 -0.800 RESID 13 (K): H 8.061 8.061 7.912 0.149 RESID 14 (D): N 121.988 121.988 120.031 1.957 RESID 14 (D): HA 4.353 4.353 4.499 -0.146 RESID 14 (D): C 179.446 179.446 178.804 0.642 RESID 14 (D): CA 57.509 57.509 56.980 0.529 RESID 14 (D): CB 40.001 40.001 40.686 -0.685 RESID 14 (D): H 7.669 7.669 7.714 -0.045 RESID 15 (F): N 119.588 119.588 118.530 1.058 RESID 15 (F): HA 4.344 4.344 4.235 0.109 RESID 15 (F): C 178.373 178.373 178.126 0.247 RESID 15 (F): CA 62.237 62.237 60.873 1.364 RESID 15 (F): CB 37.496 37.496 38.626 -1.130 RESID 15 (F): H 7.913 7.913 8.779 -0.866 RESID 16 (D): N 121.705 121.705 119.823 1.882 RESID 16 (D): HA 3.995 3.995 4.476 -0.481 RESID 16 (D): C 180.071 180.071 179.471 0.600 RESID 16 (D): CA 58.149 58.149 57.223 0.926 RESID 16 (D): CB 41.487 41.487 40.707 0.780 RESID 16 (D): H 8.324 8.324 8.334 -0.010 RESID 17 (K): N 118.825 118.825 119.555 -0.730 RESID 17 (K): HA 4.037 4.037 4.121 -0.084 RESID 17 (K): C 178.407 178.407 177.982 0.425 RESID 17 (K): CA 59.061 59.061 58.769 0.292 RESID 17 (K): CB 32.584 32.584 32.567 0.017 RESID 17 (K): H 7.834 7.834 7.732 0.102 RESID 18 (V): N 110.562 110.562 117.268 -6.706 RESID 18 (V): HA 4.516 4.516 4.033 0.483 RESID 18 (V): C 176.144 176.144 176.633 -0.489 RESID 18 (V): CA 60.874 60.874 63.128 -2.254 RESID 18 (V): CB 31.160 31.160 31.809 -0.649 RESID 18 (V): H 7.185 7.185 7.599 -0.414 RESID 19 (G): N 109.272 109.272 107.786 1.486 RESID 19 (G): C 175.043 175.043 174.763 0.280 RESID 19 (G): CA 45.831 45.831 45.364 0.467 RESID 19 (G): H 7.723 7.723 7.879 -0.156 RESID 20 (L): N 125.428 125.428 121.731 3.697 RESID 20 (L): HA 4.320 4.320 4.482 -0.162 RESID 20 (L): C 177.949 177.949 177.299 0.650 RESID 20 (L): CA 52.804 52.804 53.281 -0.477 RESID 20 (L): CB 39.917 39.917 39.445 0.472 RESID 20 (L): H 8.083 8.083 7.893 0.190 RESID 21 (G): N 107.804 107.804 110.392 -2.588 RESID 21 (G): C 176.278 176.278 176.121 0.157 RESID 21 (G): CA 47.294 47.294 47.604 -0.310 RESID 21 (G): H 7.982 7.982 7.962 0.020 RESID 22 (I): N 121.319 121.319 121.544 -0.225 RESID 22 (I): HA 3.910 3.910 3.762 0.148 RESID 22 (I): C 176.604 176.604 177.856 -1.252 RESID 22 (I): CA 61.446 61.446 62.985 -1.539 RESID 22 (I): CB 35.566 35.566 36.503 -0.937 RESID 22 (I): H 8.478 8.478 8.032 0.446 RESID 23 (I): N 120.377 120.377 120.480 -0.103 RESID 23 (I): HA 3.713 3.713 3.937 -0.224 RESID 23 (I): C 178.581 178.581 178.711 -0.130 RESID 23 (I): CA 64.246 64.246 63.950 0.296 RESID 23 (I): CB 36.199 36.199 36.512 -0.313 RESID 23 (I): H 6.869 6.869 8.013 -1.144 RESID 24 (G): N 103.449 103.449 108.251 -4.802 RESID 24 (G): C 175.308 175.308 175.773 -0.465 RESID 24 (G): CA 47.943 47.943 47.317 0.626 RESID 24 (G): H 7.488 7.488 8.644 -1.156 RESID 25 (Y): N 124.685 124.685 123.660 1.025 RESID 25 (Y): HA 3.666 3.666 3.828 -0.162 RESID 25 (Y): C 176.208 176.208 176.805 -0.597 RESID 25 (Y): CA 61.371 61.371 61.577 -0.206 RESID 25 (Y): CB 38.267 38.267 38.460 -0.193 RESID 25 (Y): H 7.931 7.931 8.065 -0.134 RESID 26 (Y): N 117.001 117.001 119.918 -2.917 RESID 26 (Y): HA 3.941 3.941 3.971 -0.030 RESID 26 (Y): C 178.753 178.753 177.491 1.262 RESID 26 (Y): CA 64.260 64.260 62.161 2.099 RESID 26 (Y): CB 37.521 37.521 38.797 -1.276 RESID 26 (Y): H 7.693 7.693 7.979 -0.286 RESID 27 (L): N 118.657 118.657 117.050 1.607 RESID 27 (L): HA 4.311 4.311 3.975 0.336 RESID 27 (L): CA 58.297 58.297 58.271 0.026 RESID 27 (L): CB 42.723 42.723 40.681 2.042 RESID 27 (L): H 8.339 8.339 8.055 0.284 RESID 28 (Q): N 118.593 118.593 118.312 0.281 RESID 28 (Q): HA 3.651 3.651 3.874 -0.223 RESID 28 (Q): C 177.282 177.282 178.665 -1.383 RESID 28 (Q): CA 58.829 58.829 58.657 0.171 RESID 28 (Q): CB 29.648 29.648 28.232 1.416 RESID 28 (Q): H 7.970 7.970 7.744 0.226 RESID 29 (L): N 122.111 122.111 119.652 2.459 RESID 29 (L): HA 3.944 3.944 3.711 0.233 RESID 29 (L): CA 58.666 58.666 57.583 1.083 RESID 29 (L): CB 42.008 42.008 41.154 0.854 RESID 29 (L): H 7.979 7.979 7.450 0.529 RESID 30 (Y): N 119.283 119.283 120.467 -1.184 RESID 30 (Y): C 175.775 175.775 177.452 -1.677 RESID 30 (Y): CA 59.094 59.094 60.843 -1.750 RESID 30 (Y): CB 39.073 39.073 38.296 0.777 RESID 30 (Y): H 8.093 8.093 7.588 0.505 RESID 31 (A): N 121.327 121.327 121.933 -0.606 RESID 31 (A): HA 3.368 3.368 3.807 -0.439 RESID 31 (A): C 178.955 178.955 178.909 0.046 RESID 31 (A): CA 55.547 55.547 55.243 0.304 RESID 31 (A): CB 17.963 17.963 18.218 -0.255 RESID 31 (A): H 8.394 8.394 8.342 0.052 RESID 32 (V): N 116.757 116.757 118.953 -2.196 RESID 32 (V): HA 3.260 3.260 3.544 -0.284 RESID 32 (V): CA 67.662 67.662 65.860 1.802 RESID 32 (V): CB 30.971 30.971 31.635 -0.664 RESID 32 (V): H 8.020 8.020 7.581 0.439 RESID 33 (E): N 118.775 118.775 119.951 -1.176 RESID 33 (E): HA 3.989 3.989 3.843 0.146 RESID 33 (E): C 179.746 179.746 178.686 1.060 RESID 33 (E): CA 60.003 60.003 59.360 0.643 RESID 33 (E): H 7.358 7.358 7.702 -0.344 RESID 34 (L): N 120.632 120.632 120.320 0.312 RESID 34 (L): HA 3.649 3.649 3.796 -0.147 RESID 34 (L): C 180.336 180.336 178.178 2.158 RESID 34 (L): CA 57.675 57.675 57.740 -0.065 RESID 34 (L): CB 41.588 41.588 41.765 -0.177 RESID 34 (L): H 8.390 8.390 7.697 0.693 RESID 35 (I): N 121.240 121.240 118.367 2.873 RESID 35 (I): HA 3.542 3.542 3.517 0.025 RESID 35 (I): C 178.604 178.604 178.561 0.043 RESID 35 (I): CA 65.547 65.547 65.170 0.377 RESID 35 (I): CB 38.731 38.731 37.739 0.992 RESID 35 (I): H 8.129 8.129 7.397 0.732 RESID 36 (L): N 115.637 115.637 119.112 -3.475 RESID 36 (L): HA 4.008 4.008 4.016 -0.008 RESID 36 (L): C 178.001 178.001 178.140 -0.139 RESID 36 (L): CA 56.076 56.076 57.139 -1.063 RESID 36 (L): CB 39.934 39.934 41.449 -1.515 RESID 36 (L): H 8.416 8.416 7.947 0.469 RESID 37 (S): N 114.106 114.106 110.481 3.625 RESID 37 (S): HA 3.991 3.991 4.332 -0.341 RESID 37 (S): C 173.997 173.997 174.354 -0.357 RESID 37 (S): CA 60.311 60.311 58.786 1.525 RESID 37 (S): CB 63.746 63.746 63.456 0.290 RESID 37 (S): H 7.517 7.517 7.685 -0.168 RESID 38 (E): N 123.003 123.003 121.548 1.455 RESID 38 (E): HA 4.369 4.369 4.333 0.036 RESID 38 (E): C 175.780 175.780 176.087 -0.307 RESID 38 (E): CA 55.365 55.365 55.629 -0.264 RESID 38 (E): CB 30.293 30.293 30.974 -0.681 RESID 38 (E): H 7.151 7.151 7.436 -0.285 RESID 39 (E): N 126.166 126.166 122.523 3.643 RESID 39 (E): HA 4.009 4.009 4.123 -0.114 RESID 39 (E): C 176.652 176.652 175.983 0.669 RESID 39 (E): CA 58.198 58.198 56.566 1.632 RESID 39 (E): CB 30.035 30.035 30.353 -0.318 RESID 39 (E): H 8.587 8.587 8.367 0.220 RESID 40 (D): N 120.047 120.047 121.420 -1.373 RESID 40 (D): HA 4.550 4.550 4.437 0.113 RESID 40 (D): C 175.035 175.035 175.883 -0.848 RESID 40 (D): CA 53.368 53.368 55.182 -1.814 RESID 40 (D): CB 40.023 40.023 40.777 -0.754 RESID 40 (D): H 8.504 8.504 8.508 -0.004 RESID 41 (R): N 120.671 120.671 124.770 -4.099 RESID 41 (R): HA 4.389 4.389 4.641 -0.252 RESID 41 (R): C 175.755 175.755 175.471 0.284 RESID 41 (R): CA 55.008 55.008 54.448 0.560 RESID 41 (R): CB 31.549 31.549 32.333 -0.784 RESID 41 (R): H 7.672 7.672 8.323 -0.651 RESID 42 (S): N 120.330 120.330 116.378 3.952 RESID 42 (S): HA 3.837 3.837 4.340 -0.503 RESID 42 (S): CA 57.326 57.326 58.823 -1.497 RESID 42 (S): CB 65.762 65.762 63.987 1.775 RESID 42 (S): H 8.544 8.544 8.260 0.284 RESID 43 (Q): HA 3.989 3.989 4.017 -0.028 RESID 43 (Q): C 178.907 178.907 178.124 0.783 RESID 43 (Q): CA 59.370 59.370 58.850 0.520 RESID 43 (Q): CB 27.963 27.963 28.600 -0.637 RESID 44 (E): N 120.328 120.328 119.660 0.668 RESID 44 (E): HA 4.013 4.013 3.942 0.071 RESID 44 (E): C 179.824 179.824 178.840 0.984 RESID 44 (E): CA 60.045 60.045 58.959 1.086 RESID 44 (E): CB 28.648 28.648 29.186 -0.538 RESID 44 (E): H 8.938 8.938 7.857 1.081 RESID 45 (M): N 121.030 121.030 118.663 2.367 RESID 45 (M): HA 4.412 4.412 4.264 0.148 RESID 45 (M): C 180.357 180.357 177.913 2.444 RESID 45 (M): CA 57.209 57.209 57.895 -0.687 RESID 45 (M): CB 32.436 32.436 32.345 0.091 RESID 45 (M): H 7.756 7.756 7.671 0.085 RESID 46 (T): N 120.008 120.008 116.593 3.415 RESID 46 (T): HA 4.071 4.071 3.855 0.216 RESID 46 (T): CA 67.096 67.096 67.404 -0.308 RESID 46 (T): CB 68.954 68.954 68.261 0.693 RESID 46 (T): H 8.187 8.187 7.478 0.709 RESID 47 (A): HA 4.109 4.109 4.139 -0.030 RESID 47 (A): C 180.118 180.118 179.030 1.088 RESID 47 (A): CA 55.339 55.339 54.802 0.537 RESID 47 (A): CB 17.832 17.832 18.342 -0.510 RESID 47 (A): H 8.238 8.238 8.351 -0.113 RESID 48 (L): N 122.093 122.093 120.627 1.466 RESID 48 (L): HA 4.263 4.263 4.044 0.219 RESID 48 (L): C 179.103 179.103 178.609 0.494 RESID 48 (L): CA 57.740 57.740 57.535 0.205 RESID 48 (L): CB 40.796 40.796 41.689 -0.893 RESID 48 (L): H 7.778 7.778 7.543 0.235 RESID 49 (A): N 120.130 120.130 120.529 -0.399 RESID 49 (A): HA 3.721 3.721 3.962 -0.241 RESID 49 (A): C 178.676 178.676 179.471 -0.795 RESID 49 (A): CA 55.721 55.721 55.403 0.318 RESID 49 (A): CB 17.827 17.827 17.994 -0.167 RESID 49 (A): H 8.432 8.432 8.135 0.297 RESID 50 (T): N 113.333 113.333 115.080 -1.747 RESID 50 (T): HA 3.895 3.895 3.884 0.011 RESID 50 (T): C 174.948 174.948 176.523 -1.575 RESID 50 (T): CA 67.334 67.334 66.779 0.555 RESID 50 (T): CB 68.864 68.864 68.205 0.659 RESID 50 (T): H 7.857 7.857 7.719 0.138 RESID 51 (E): N 122.698 122.698 121.996 0.702 RESID 51 (E): HA 4.068 4.068 4.025 0.043 RESID 51 (E): C 179.997 179.997 178.598 1.399 RESID 51 (E): CA 59.433 59.433 59.226 0.207 RESID 51 (E): CB 29.517 29.517 29.567 -0.050 RESID 51 (E): H 7.817 7.817 7.606 0.211 RESID 52 (L): N 121.100 121.100 121.270 -0.170 RESID 52 (L): HA 4.129 4.129 4.041 0.088 RESID 52 (L): CA 57.889 57.889 57.819 0.070 RESID 52 (L): CB 41.947 41.947 41.718 0.229 RESID 52 (L): H 8.628 8.628 7.613 1.015 RESID 53 (L): N 119.935 119.935 119.767 0.168 RESID 53 (L): C 179.671 179.671 178.298 1.373 RESID 53 (L): H 8.303 8.303 7.683 0.620 RESID 54 (D): N 120.339 120.339 118.907 1.432 RESID 54 (D): C 179.106 179.106 178.349 0.757 RESID 54 (D): H 7.901 7.901 7.954 -0.053 RESID 55 (T): N 120.237 120.237 116.893 3.344 RESID 55 (T): HA 3.696 3.696 4.071 -0.375 RESID 55 (T): CA 67.340 67.340 66.590 0.750 RESID 55 (T): CB 68.151 68.151 68.389 -0.238 RESID 55 (T): H 8.262 8.262 7.809 0.453 RESID 56 (I): N 123.953 123.953 122.039 1.914 RESID 56 (I): HA 3.843 3.843 3.665 0.178 RESID 56 (I): CA 65.894 65.894 66.076 -0.183 RESID 56 (I): CB 38.133 38.133 37.584 0.549 RESID 56 (I): H 8.930 8.930 7.681 1.249 RESID 57 (E): CB 29.581 29.581 29.805 -0.224 RESID 58 (A): HA 4.031 4.031 4.146 -0.115 RESID 58 (A): C 179.875 179.875 179.456 0.419 RESID 58 (A): CA 55.266 55.266 54.767 0.499 RESID 58 (A): CB 17.985 17.985 18.331 -0.346 RESID 58 (A): H 7.764 7.764 8.675 -0.911 RESID 59 (F): N 121.988 121.988 120.161 1.827 RESID 59 (F): HA 4.226 4.226 4.171 0.055 RESID 59 (F): CA 61.439 61.439 61.333 0.106 RESID 59 (F): CB 39.363 39.363 39.357 0.006 RESID 59 (F): H 8.159 8.159 8.593 -0.434 RESID 60 (K): HA 3.541 3.541 3.895 -0.354 RESID 60 (K): C 179.438 179.438 178.782 0.656 RESID 60 (K): CA 60.136 60.136 59.587 0.550 RESID 60 (K): CB 32.058 32.058 32.466 -0.408 RESID 61 (K): N 119.262 119.262 117.659 1.603 RESID 61 (K): HA 3.945 3.945 4.175 -0.230 RESID 61 (K): C 178.730 178.730 177.162 1.568 RESID 61 (K): CA 59.042 59.042 57.440 1.602 RESID 61 (K): CB 32.642 32.642 32.115 0.527 RESID 61 (K): H 7.832 7.832 7.719 0.113 RESID 62 (E): N 120.790 120.790 118.756 2.034 RESID 62 (E): HA 3.935 3.935 4.046 -0.111 RESID 62 (E): C 178.424 178.424 177.852 0.572 RESID 62 (E): CA 58.714 58.714 58.529 0.185 RESID 62 (E): CB 29.230 29.230 29.508 -0.278 RESID 62 (E): H 7.982 7.982 7.971 0.011 RESID 63 (I): N 118.463 118.463 116.820 1.643 RESID 63 (I): HA 3.689 3.689 3.929 -0.240 RESID 63 (I): C 177.555 177.555 177.110 0.445 RESID 63 (I): CA 61.499 61.499 62.742 -1.243 RESID 63 (I): CB 36.524 36.524 38.844 -2.320 RESID 63 (I): H 7.732 7.732 7.304 0.428 RESID 64 (G): N 107.973 107.973 106.805 1.168 RESID 64 (G): C 175.271 175.271 175.384 -0.113 RESID 64 (G): CA 45.902 45.902 45.838 0.064 RESID 64 (G): H 7.661 7.661 8.127 -0.466 RESID 65 (G): N 108.464 108.464 107.498 0.966 RESID 65 (G): C 174.800 174.800 175.549 -0.749 RESID 65 (G): CA 45.646 45.646 45.384 0.262 RESID 65 (G): H 7.808 7.808 8.231 -0.423 RESID 66 (E): N 121.162 121.162 120.601 0.561 RESID 66 (E): HA 4.105 4.105 4.145 -0.040 RESID 66 (E): C 177.230 177.230 178.170 -0.940 RESID 66 (E): CA 57.224 57.224 58.347 -1.123 RESID 66 (E): CB 29.992 29.992 29.660 0.332 RESID 66 (E): H 8.203 8.203 7.732 0.471 RESID 67 (S): N 116.468 116.468 114.772 1.696 RESID 67 (S): HA 4.249 4.249 4.176 0.073 RESID 67 (S): C 174.640 174.640 176.322 -1.682 RESID 67 (S): CA 58.930 58.930 60.836 -1.906 RESID 67 (S): CB 63.912 63.912 62.662 1.250 RESID 67 (S): H 8.206 8.206 8.258 -0.052 RESID 68 (E): N 122.400 122.400 121.604 0.796 RESID 68 (E): HA 4.153 4.153 4.135 0.018 RESID 68 (E): C 176.349 176.349 178.138 -1.789 RESID 68 (E): CA 56.823 56.823 58.880 -2.057 RESID 68 (E): CB 29.981 29.981 28.894 1.087 RESID 68 (E): H 8.168 8.168 7.562 0.606 RESID 69 (A): N 124.342 124.342 122.113 2.229 RESID 69 (A): HA 4.188 4.188 4.111 0.077 RESID 69 (A): C 178.027 178.027 178.174 -0.147 RESID 69 (A): CA 52.558 52.558 53.841 -1.283 RESID 69 (A): CB 19.492 19.492 18.974 0.517 RESID 69 (A): H 7.939 7.939 7.625 0.314 RESID 70 (E): N 121.059 121.059 117.272 3.787 RESID 70 (E): HA 4.114 4.114 4.547 -0.433 RESID 70 (E): C 176.519 176.519 175.912 0.607 RESID 70 (E): CA 57.304 57.304 53.906 3.398 RESID 70 (E): CB 29.827 29.827 31.030 -1.203 RESID 70 (E): H 8.430 8.430 8.073 0.357 RESID 71 (D): N 120.274 120.274 120.812 -0.538 RESID 71 (D): HA 4.532 4.532 4.337 0.195 RESID 71 (D): C 176.369 176.369 178.113 -1.744 RESID 71 (D): CA 54.251 54.251 57.014 -2.764 RESID 71 (D): CB 40.840 40.840 40.137 0.703 RESID 71 (D): H 8.305 8.305 8.905 -0.600 RESID 72 (S): N 116.165 116.165 115.375 0.790 RESID 72 (S): HA 4.241 4.241 4.073 0.168 RESID 72 (S): C 174.567 174.567 176.015 -1.448 RESID 72 (S): CA 59.031 59.031 61.274 -2.243 RESID 72 (S): CB 64.040 64.040 62.979 1.061 RESID 72 (S): H 7.964 7.964 8.137 -0.173 RESID 73 (D): N 122.440 122.440 121.201 1.239 RESID 73 (D): HA 4.534 4.534 4.332 0.202 RESID 73 (D): C 176.882 176.882 178.107 -1.225 RESID 73 (D): CA 54.443 54.443 56.854 -2.411 RESID 73 (D): CB 41.336 41.336 40.749 0.587 RESID 73 (D): H 8.392 8.392 8.488 -0.096 RESID 74 (K): N 123.270 123.270 119.624 3.646 RESID 74 (K): HA 4.093 4.093 3.943 0.150 RESID 74 (K): C 177.608 177.608 178.768 -1.160 RESID 74 (K): CA 57.465 57.465 59.680 -2.215 RESID 74 (K): CB 32.146 32.146 32.311 -0.165 RESID 74 (K): H 8.317 8.317 8.038 0.279 RESID 75 (S): N 116.557 116.557 116.242 0.315 RESID 75 (S): HA 4.197 4.197 4.218 -0.021 RESID 75 (S): C 175.988 175.988 176.752 -0.764 RESID 75 (S): CA 60.434 60.434 61.800 -1.366 RESID 75 (S): CB 63.172 63.172 62.471 0.701 RESID 75 (S): H 8.387 8.387 7.673 0.714 RESID 76 (L): N 123.910 123.910 122.620 1.290 RESID 76 (L): HA 4.170 4.170 3.997 0.173 RESID 76 (L): C 178.083 178.083 178.944 -0.861 RESID 76 (L): CA 56.492 56.492 58.189 -1.697 RESID 76 (L): CB 41.697 41.697 41.313 0.384 RESID 76 (L): H 8.059 8.059 8.269 -0.210 RESID 77 (H): N 120.620 120.620 119.038 1.582 RESID 77 (H): HA 4.288 4.288 4.219 0.069 RESID 77 (H): C 177.667 177.667 177.650 0.017 RESID 77 (H): CA 58.422 58.422 60.126 -1.704 RESID 77 (H): CB 30.264 30.264 29.789 0.475 RESID 77 (H): H 7.936 7.936 7.843 0.093 RESID 78 (V): N 121.774 121.774 119.731 2.043 RESID 78 (V): HA 3.677 3.677 3.476 0.201 RESID 78 (V): CA 65.606 65.606 67.160 -1.554 RESID 78 (V): CB 31.864 31.864 31.888 -0.024 RESID 78 (V): H 7.916 7.916 7.798 0.118 RESID 79 (M): N 119.660 119.660 118.539 1.121 RESID 79 (M): HA 3.925 3.925 3.941 -0.016 RESID 79 (M): C 177.077 177.077 178.458 -1.381 RESID 79 (M): CA 58.862 58.862 59.693 -0.831 RESID 79 (M): CB 32.852 32.852 32.301 0.551 RESID 79 (M): H 8.149 8.149 8.752 -0.603 RESID 80 (N): N 117.337 117.337 118.481 -1.144 RESID 80 (N): HA 4.138 4.138 4.782 -0.644 RESID 80 (N): C 178.133 178.133 178.454 -0.321 RESID 80 (N): CA 57.039 57.039 56.230 0.809 RESID 80 (N): CB 38.996 38.996 37.912 1.084 RESID 80 (N): H 8.202 8.202 8.902 -0.700 RESID 81 (T): N 115.517 115.517 118.782 -3.265 RESID 81 (T): HA 3.896 3.896 4.001 -0.105 RESID 81 (T): C 175.186 175.186 176.034 -0.848 RESID 81 (T): CA 66.221 66.221 66.486 -0.265 RESID 81 (T): CB 69.087 69.087 68.397 0.690 RESID 81 (T): H 7.944 7.944 7.969 -0.025 RESID 82 (L): N 119.074 119.074 120.323 -1.249 RESID 82 (L): HA 3.981 3.981 4.050 -0.069 RESID 82 (L): C 177.583 177.583 178.165 -0.582 RESID 82 (L): CA 56.540 56.540 57.427 -0.887 RESID 82 (L): CB 41.793 41.793 41.648 0.145 RESID 82 (L): H 7.547 7.547 7.531 0.016 RESID 83 (I): N 118.085 118.085 116.017 2.068 RESID 83 (I): HA 3.843 3.843 3.509 0.334 RESID 83 (I): C 176.413 176.413 177.591 -1.178 RESID 83 (I): CA 62.727 62.727 63.699 -0.972 RESID 83 (I): CB 37.698 37.698 38.174 -0.476 RESID 83 (I): H 7.409 7.409 7.880 -0.471 RESID 84 (H): N 116.152 116.152 116.940 -0.788 RESID 84 (H): HA 4.595 4.595 4.338 0.257 RESID 84 (H): C 175.707 175.707 175.705 0.002 RESID 84 (H): CA 58.628 58.628 58.903 -0.275 RESID 84 (H): CB 31.403 31.403 30.101 1.302 RESID 84 (H): H 7.194 7.194 8.030 -0.836 RESID 85 (D): N 122.322 122.322 119.864 2.458 RESID 85 (D): HA 4.534 4.534 4.779 -0.245 RESID 85 (D): C 175.580 175.580 176.557 -0.977 RESID 85 (D): CA 53.345 53.345 53.921 -0.576 RESID 85 (D): CB 41.118 41.118 40.858 0.260 RESID 85 (D): H 8.505 8.505 7.763 0.742 RESID 86 (Q): N 122.783 122.783 125.564 -2.781 RESID 86 (Q): HA 3.963 3.963 4.080 -0.117 RESID 86 (Q): C 178.581 178.581 177.851 0.730 RESID 86 (Q): CA 57.954 57.954 59.529 -1.575 RESID 86 (Q): CB 28.894 28.894 28.858 0.036 RESID 86 (Q): H 8.803 8.803 8.980 -0.177 RESID 87 (E): N 121.794 121.794 118.852 2.942 RESID 87 (E): HA 4.013 4.013 3.975 0.038 RESID 87 (E): C 178.290 178.290 179.012 -0.722 RESID 87 (E): CA 59.038 59.038 59.883 -0.845 RESID 87 (E): CB 28.980 28.980 29.014 -0.034 RESID 87 (E): H 8.072 8.072 8.906 -0.834 RESID 88 (K): N 119.345 119.345 119.107 0.238 RESID 88 (K): HA 3.755 3.755 4.143 -0.388 RESID 88 (K): C 180.040 180.040 178.933 1.107 RESID 88 (K): CA 59.411 59.411 59.284 0.127 RESID 88 (K): CB 32.007 32.007 32.029 -0.022 RESID 88 (K): H 7.588 7.588 8.251 -0.663 RESID 89 (A): N 123.933 123.933 122.443 1.490 RESID 89 (A): HA 3.739 3.739 4.200 -0.461 RESID 89 (A): C 177.457 177.457 179.363 -1.906 RESID 89 (A): CA 55.970 55.970 55.276 0.694 RESID 89 (A): CB 18.656 18.656 18.241 0.415 RESID 89 (A): H 8.500 8.500 7.873 0.627 RESID 90 (K): N 119.244 119.244 119.901 -0.657 RESID 90 (K): HA 4.044 4.044 4.022 0.022 RESID 90 (K): C 177.774 177.774 178.815 -1.041 RESID 90 (K): CA 59.078 59.078 59.523 -0.445 RESID 90 (K): CB 30.241 30.241 32.540 -2.299 RESID 90 (K): H 6.845 6.845 8.051 -1.206 RESID 91 (I): N 117.718 117.718 117.018 0.700 RESID 91 (I): HA 3.398 3.398 3.700 -0.302 RESID 91 (I): C 177.670 177.670 177.419 0.251 RESID 91 (I): CA 63.998 63.998 64.428 -0.430 RESID 91 (I): CB 37.801 37.801 37.099 0.702 RESID 91 (I): H 7.293 7.293 7.910 -0.617 RESID 92 (Y): N 121.868 121.868 121.706 0.162 RESID 92 (Y): HA 4.123 4.123 4.099 0.024 RESID 92 (Y): C 178.781 178.781 177.510 1.271 RESID 92 (Y): CA 61.642 61.642 62.578 -0.936 RESID 92 (Y): CB 39.221 39.221 38.717 0.504 RESID 92 (Y): H 8.016 8.016 8.063 -0.047 RESID 93 (M): N 118.984 118.984 117.636 1.348 RESID 93 (M): HA 3.952 3.952 4.091 -0.139 RESID 93 (M): C 179.925 179.925 178.475 1.450 RESID 93 (M): CA 57.589 57.589 59.290 -1.701 RESID 93 (M): CB 30.752 30.752 32.556 -1.804 RESID 93 (M): H 8.464 8.464 8.379 0.085 RESID 94 (L): N 125.441 125.441 121.001 4.440 RESID 94 (L): HA 3.870 3.870 3.802 0.068 RESID 94 (L): C 177.937 177.937 178.833 -0.896 RESID 94 (L): CA 58.761 58.761 58.348 0.413 RESID 94 (L): CB 41.762 41.762 41.508 0.254 RESID 94 (L): H 8.927 8.927 8.028 0.899 RESID 95 (N): N 119.066 119.066 117.766 1.300 RESID 95 (N): HA 4.262 4.262 4.336 -0.074 RESID 95 (N): CA 56.273 56.273 55.970 0.303 RESID 95 (N): CB 37.605 37.605 38.189 -0.584 RESID 95 (N): H 8.691 8.691 8.133 0.558 RESID 96 (F): HA 4.665 4.665 4.532 0.133 RESID 96 (F): CA 62.071 62.071 61.568 0.503 RESID 96 (F): H 8.317 8.317 8.239 0.078 RESID 97 (T): N 118.178 118.178 116.644 1.534 RESID 97 (T): HA 3.338 3.338 3.869 -0.531 RESID 97 (T): C 176.074 176.074 176.384 -0.310 RESID 97 (T): CA 67.986 67.986 67.290 0.696 RESID 97 (T): H 8.214 8.214 8.867 -0.653 RESID 98 (M): N 120.097 120.097 121.237 -1.140 RESID 98 (M): HA 4.403 4.403 4.272 0.131 RESID 98 (M): C 178.696 178.696 177.522 1.174 RESID 98 (M): CA 57.029 57.029 59.636 -2.607 RESID 98 (M): CB 29.898 29.898 32.361 -2.463 RESID 98 (M): H 8.885 8.885 7.985 0.900 RESID 99 (S): N 114.959 114.959 116.445 -1.486 RESID 99 (S): HA 4.199 4.199 4.144 0.055 RESID 99 (S): C 176.565 176.565 176.891 -0.326 RESID 99 (S): CA 61.965 61.965 61.314 0.651 RESID 99 (S): CB 62.565 62.565 62.826 -0.261 RESID 99 (S): H 7.515 7.515 7.690 -0.175 RESID 100 (L): N 125.380 125.380 123.227 2.153 RESID 100 (L): HA 3.776 3.776 4.004 -0.228 RESID 100 (L): C 177.689 177.689 178.750 -1.061 RESID 100 (L): CA 58.057 58.057 58.062 -0.005 RESID 100 (L): CB 41.550 41.550 41.676 -0.126 RESID 100 (L): H 7.400 7.400 8.424 -1.024 RESID 101 (Y): N 120.597 120.597 119.734 0.863 RESID 101 (Y): HA 4.116 4.116 3.990 0.126 RESID 101 (Y): C 176.825 176.825 177.579 -0.754 RESID 101 (Y): CA 61.888 61.888 62.100 -0.212 RESID 101 (Y): CB 38.993 38.993 38.425 0.568 RESID 101 (Y): H 8.880 8.880 8.069 0.811 RESID 102 (N): N 116.869 116.869 116.789 0.080 RESID 102 (N): HA 4.166 4.166 4.236 -0.070 RESID 102 (N): C 179.089 179.089 177.515 1.574 RESID 102 (N): CA 56.212 56.212 56.100 0.112 RESID 102 (N): CB 37.734 37.734 38.093 -0.359 RESID 102 (N): H 8.543 8.543 7.961 0.582 RESID 103 (E): N 121.259 121.259 120.224 1.035 RESID 103 (E): HA 3.986 3.986 4.014 -0.028 RESID 103 (E): C 179.968 179.968 178.950 1.018 RESID 103 (E): CA 59.517 59.517 59.412 0.105 RESID 103 (E): CB 29.550 29.550 29.359 0.191 RESID 103 (E): H 7.872 7.872 7.938 -0.066 RESID 104 (K): N 120.268 120.268 118.993 1.275 RESID 104 (K): HA 4.046 4.046 4.250 -0.204 RESID 104 (K): C 178.355 178.355 179.021 -0.666 RESID 104 (K): CA 56.735 56.735 58.429 -1.694 RESID 104 (K): CB 29.113 29.113 31.888 -2.775 RESID 104 (K): H 8.384 8.384 7.541 0.843 RESID 105 (L): N 121.622 121.622 119.356 2.266 RESID 105 (L): HA 3.741 3.741 3.744 -0.003 RESID 105 (L): C 180.552 180.552 178.766 1.786 RESID 105 (L): CA 58.172 58.172 58.354 -0.182 RESID 105 (L): CB 41.030 41.030 41.110 -0.080 RESID 105 (L): H 8.400 8.400 7.607 0.793 RESID 106 (K): N 119.498 119.498 118.699 0.799 RESID 106 (K): HA 3.914 3.914 3.893 0.021 RESID 106 (K): C 178.419 178.419 179.182 -0.763 RESID 106 (K): CA 59.383 59.383 59.926 -0.543 RESID 106 (K): CB 31.808 31.808 32.053 -0.246 RESID 106 (K): H 7.067 7.067 7.706 -0.639 RESID 107 (Q): N 121.405 121.405 118.799 2.606 RESID 107 (Q): HA 3.851 3.851 4.049 -0.198 RESID 107 (Q): C 177.935 177.935 178.991 -1.056 RESID 107 (Q): CA 58.481 58.481 59.134 -0.653 RESID 107 (Q): CB 26.798 26.798 28.734 -1.936 RESID 107 (Q): H 7.460 7.460 7.977 -0.517 RESID 108 (L): N 119.561 119.561 120.098 -0.537 RESID 108 (L): HA 3.801 3.801 4.319 -0.518 RESID 108 (L): C 179.195 179.195 179.194 0.001 RESID 108 (L): CA 58.393 58.393 57.942 0.451 RESID 108 (L): CB 41.266 41.266 41.707 -0.441 RESID 108 (L): H 8.208 8.208 8.381 -0.173 RESID 109 (K): N 118.535 118.535 119.705 -1.170 RESID 109 (K): HA 4.252 4.252 4.222 0.030 RESID 109 (K): C 177.726 177.726 178.337 -0.611 RESID 109 (K): CA 58.730 58.730 59.362 -0.632 RESID 109 (K): CB 32.410 32.410 32.586 -0.175 RESID 109 (K): H 7.168 7.168 7.867 -0.699 RESID 110 (D): N 117.463 117.463 116.311 1.152 RESID 110 (D): HA 4.605 4.605 4.804 -0.199 RESID 110 (D): C 177.360 177.360 176.601 0.759 RESID 110 (D): CA 55.896 55.896 54.467 1.429 RESID 110 (D): CB 42.577 42.577 42.214 0.363 RESID 110 (D): H 7.861 7.861 8.548 -0.687 RESID 111 (G): N 113.059 113.059 108.741 4.318 RESID 111 (G): CA 42.052 42.052 42.878 -0.826 RESID 111 (G): H 8.479 8.479 7.983 0.496 RESID 112 (P): HA 4.463 4.463 4.137 0.326 RESID 112 (P): C 175.090 175.090 176.234 -1.144 RESID 112 (P): CA 61.364 61.364 62.395 -1.031 RESID 112 (P): CB 34.850 34.850 32.631 2.219 RESID 113 (W): N 123.164 123.164 120.755 2.409 RESID 113 (W): HA 4.710 4.710 4.768 -0.058 RESID 113 (W): C 174.605 174.605 175.386 -0.781 RESID 113 (W): CA 57.905 57.905 55.764 2.141 RESID 113 (W): CB 27.293 27.293 29.582 -2.289 RESID 113 (W): H 8.687 8.687 7.553 1.134 RESID 114 (D): N 121.356 121.356 121.915 -0.559 RESID 114 (D): HA 4.861 4.861 4.868 -0.007 RESID 114 (D): CA 52.249 52.249 52.235 0.014 RESID 114 (D): CB 43.141 43.141 44.433 -1.292 RESID 114 (D): H 6.985 6.985 8.207 -1.222 RESID 115 (V): N 118.649 118.649 120.405 -1.756 RESID 115 (V): HA 3.842 3.842 3.867 -0.025 RESID 115 (V): C 177.739 177.739 177.490 0.249 RESID 115 (V): CA 65.569 65.569 65.390 0.179 RESID 115 (V): CB 31.677 31.677 32.171 -0.494 RESID 115 (V): H 8.206 8.206 8.429 -0.223 RESID 116 (M): N 120.401 120.401 117.568 2.833 RESID 116 (M): HA 4.303 4.303 4.184 0.119 RESID 116 (M): C 179.269 179.269 178.234 1.035 RESID 116 (M): CA 57.634 57.634 59.119 -1.485 RESID 116 (M): CB 30.414 30.414 31.960 -1.546 RESID 116 (M): H 7.642 7.642 8.152 -0.510 RESID 117 (L): N 125.503 125.503 119.375 6.128 RESID 117 (L): HA 4.245 4.245 4.025 0.220 RESID 117 (L): C 178.445 178.445 178.993 -0.548 RESID 117 (L): CA 58.200 58.200 57.654 0.546 RESID 117 (L): CB 40.089 40.089 41.112 -1.023 RESID 117 (L): H 8.157 8.157 7.764 0.393 RESID 118 (K): N 119.052 119.052 119.524 -0.472 RESID 118 (K): HA 3.805 3.805 3.921 -0.116 RESID 118 (K): C 178.251 178.251 179.329 -1.078 RESID 118 (K): CA 60.526 60.526 60.021 0.505 RESID 118 (K): CB 32.128 32.128 32.138 -0.010 RESID 118 (K): H 7.400 7.400 7.522 -0.122 RESID 119 (R): N 117.999 117.999 119.498 -1.499 RESID 119 (R): HA 4.220 4.220 4.305 -0.085 RESID 119 (R): C 180.441 180.441 179.077 1.364 RESID 119 (R): CA 59.817 59.817 59.610 0.207 RESID 119 (R): CB 30.085 30.085 30.261 -0.176 RESID 119 (R): H 8.265 8.265 8.036 0.229 RESID 120 (S): N 118.073 118.073 116.274 1.799 RESID 120 (S): HA 4.182 4.182 4.276 -0.094 RESID 120 (S): C 176.215 176.215 176.539 -0.324 RESID 120 (S): CA 62.817 62.817 62.340 0.477 RESID 120 (S): CB 63.550 63.550 63.112 0.438 RESID 120 (S): H 8.633 8.633 7.949 0.684 RESID 121 (L): N 125.029 125.029 123.204 1.825 RESID 121 (L): HA 4.219 4.219 4.064 0.155 RESID 121 (L): C 179.679 179.679 177.439 2.240 RESID 121 (L): CA 58.849 58.849 58.232 0.617 RESID 121 (L): CB 40.774 40.774 41.621 -0.847 RESID 121 (L): H 8.313 8.313 7.954 0.359 RESID 122 (W): N 120.217 120.217 119.368 0.849 RESID 122 (W): HA 4.340 4.340 4.335 0.005 RESID 122 (W): C 177.527 177.527 178.697 -1.170 RESID 122 (W): CA 61.758 61.758 61.190 0.568 RESID 122 (W): CB 29.648 29.648 28.957 0.691 RESID 122 (W): H 7.928 7.928 7.967 -0.039 RESID 123 (C): N 119.669 119.669 118.844 0.825 RESID 123 (C): HA 4.207 4.207 4.364 -0.157 RESID 123 (C): C 177.057 177.057 177.251 -0.194 RESID 123 (C): CA 62.600 62.600 62.745 -0.145 RESID 123 (C): CB 25.899 25.899 26.274 -0.375 RESID 123 (C): H 8.273 8.273 8.189 0.084 RESID 124 (C): N 116.898 116.898 119.549 -2.651 RESID 124 (C): HA 3.848 3.848 4.166 -0.318 RESID 124 (C): C 175.759 175.759 177.045 -1.286 RESID 124 (C): CA 65.653 65.653 64.375 1.278 RESID 124 (C): CB 27.517 27.517 27.162 0.355 RESID 124 (C): H 8.122 8.122 7.938 0.184 RESID 125 (I): N 120.498 120.498 121.238 -0.740 RESID 125 (I): HA 3.588 3.588 3.821 -0.233 RESID 125 (I): C 179.337 179.337 177.493 1.844 RESID 125 (I): CA 67.594 67.594 65.797 1.797 RESID 125 (I): CB 37.679 37.679 37.378 0.301 RESID 125 (I): H 8.092 8.092 8.284 -0.192 RESID 126 (D): N 125.084 125.084 120.563 4.521 RESID 126 (D): HA 4.617 4.617 4.421 0.196 RESID 126 (D): C 178.299 178.299 178.920 -0.621 RESID 126 (D): CA 59.004 59.004 57.501 1.503 RESID 126 (D): CB 40.296 40.296 40.059 0.237 RESID 126 (D): H 9.049 9.049 8.302 0.747 RESID 127 (L): N 122.591 122.591 120.056 2.535 RESID 127 (L): HA 3.867 3.867 3.871 -0.004 RESID 127 (L): C 179.655 179.655 178.890 0.765 RESID 127 (L): CA 58.661 58.661 57.960 0.701 RESID 127 (L): CB 42.194 42.194 41.572 0.622 RESID 127 (L): H 8.888 8.888 7.642 1.246 RESID 128 (F): N 117.498 117.498 118.687 -1.189 RESID 128 (F): HA 4.322 4.322 4.085 0.237 RESID 128 (F): C 178.533 178.533 178.303 0.230 RESID 128 (F): CA 60.932 60.932 62.500 -1.568 RESID 128 (F): CB 39.053 39.053 38.408 0.645 RESID 128 (F): H 8.947 8.947 7.910 1.037 RESID 129 (S): N 115.398 115.398 115.494 -0.096 RESID 129 (S): HA 4.046 4.046 4.338 -0.292 RESID 129 (S): C 175.168 175.168 177.130 -1.962 RESID 129 (S): CA 63.015 63.015 61.899 1.116 RESID 129 (S): H 8.578 8.578 8.520 0.058 RESID 130 (C): N 125.556 125.556 120.686 4.870 RESID 130 (C): HA 4.109 4.109 4.206 -0.097 RESID 130 (C): C 175.294 175.294 177.247 -1.953 RESID 130 (C): CA 61.438 61.438 64.380 -2.942 RESID 130 (C): CB 27.050 27.050 27.877 -0.827 RESID 130 (C): H 8.289 8.289 8.078 0.211 RESID 131 (I): N 120.232 120.232 121.672 -1.440 RESID 131 (I): HA 4.033 4.033 4.003 0.030 RESID 131 (I): C 177.297 177.297 178.709 -1.412 RESID 131 (I): CA 64.652 64.652 66.083 -1.431 RESID 131 (I): CB 39.102 39.102 38.008 1.094 RESID 131 (I): H 7.943 7.943 8.428 -0.485 RESID 132 (L): N 116.422 116.422 119.228 -2.806 RESID 132 (L): HA 3.845 3.845 4.015 -0.170 RESID 132 (L): C 177.816 177.816 179.175 -1.359 RESID 132 (L): CA 57.078 57.078 58.020 -0.942 RESID 132 (L): CB 42.213 42.213 41.584 0.629 RESID 132 (L): H 7.846 7.846 8.454 -0.608 RESID 133 (H): N 116.929 116.929 119.111 -2.182 RESID 133 (H): HA 4.139 4.139 4.275 -0.136 RESID 133 (H): C 178.669 178.669 177.339 1.330 RESID 133 (H): CA 59.736 59.736 59.867 -0.131 RESID 133 (H): CB 33.152 33.152 30.633 2.519 RESID 133 (H): H 7.822 7.822 8.283 -0.461 RESID 134 (L): N 116.898 116.898 119.878 -2.980 RESID 134 (L): HA 3.733 3.733 4.199 -0.466 RESID 134 (L): C 179.402 179.402 179.007 0.395 RESID 134 (L): CA 57.227 57.227 57.772 -0.545 RESID 134 (L): CB 39.539 39.539 42.166 -2.627 RESID 134 (L): H 8.688 8.688 8.189 0.499 RESID 135 (W): N 115.602 115.602 117.803 -2.201 RESID 135 (W): HA 5.008 5.008 4.617 0.391 RESID 135 (W): C 175.022 175.022 177.934 -2.912 RESID 135 (W): CA 59.426 59.426 58.424 1.002 RESID 135 (W): CB 27.085 27.085 28.954 -1.869 RESID 135 (W): H 7.638 7.638 8.474 -0.836 RESID 136 (K): N 119.721 119.721 122.979 -3.258 RESID 136 (K): HA 3.816 3.816 4.029 -0.213 RESID 136 (K): C 178.279 178.279 178.437 -0.158 RESID 136 (K): CA 60.193 60.193 59.214 0.979 RESID 136 (K): CB 33.057 33.057 31.775 1.282 RESID 136 (K): H 6.538 6.538 8.236 -1.698 RESID 137 (E): N 115.407 115.407 116.263 -0.856 RESID 137 (E): HA 4.167 4.167 4.135 0.032 RESID 137 (E): C 176.700 176.700 177.290 -0.590 RESID 137 (E): CA 57.850 57.850 58.615 -0.765 RESID 137 (E): CB 29.160 29.160 29.085 0.075 RESID 137 (E): H 8.596 8.596 8.200 0.396 RESID 138 (N): N 116.669 116.669 116.487 0.182 RESID 138 (N): HA 4.906 4.906 4.853 0.053 RESID 138 (N): C 173.481 173.481 174.846 -1.365 RESID 138 (N): CA 52.814 52.814 53.876 -1.062 RESID 138 (N): CB 40.837 40.837 39.761 1.076 RESID 138 (N): H 8.343 8.343 8.264 0.079 RESID 139 (I): N 120.703 120.703 120.389 0.314 RESID 139 (I): HA 4.344 4.344 4.347 -0.003 RESID 139 (I): C 175.241 175.241 175.434 -0.193 RESID 139 (I): CA 60.792 60.792 58.436 2.356 RESID 139 (I): CB 40.274 40.274 38.452 1.822 RESID 139 (I): H 7.167 7.167 7.596 -0.429 RESID 140 (S): N 123.284 123.284 121.418 1.866 RESID 140 (S): HA 4.345 4.345 4.529 -0.184 RESID 140 (S): CA 58.095 58.095 57.412 0.683 RESID 140 (S): CB 65.370 65.370 64.791 0.579 RESID 140 (S): H 8.727 8.727 8.467 0.260 RESID 142 (T): N 113.868 113.868 114.851 -0.983 RESID 142 (T): HA 3.976 3.976 4.081 -0.105 RESID 142 (T): C 177.559 177.559 176.877 0.682 RESID 142 (T): CA 66.007 66.007 65.701 0.306 RESID 142 (T): CB 68.530 68.530 68.115 0.415 RESID 142 (T): H 8.243 8.243 8.030 0.213 RESID 143 (S): N 120.786 120.786 117.760 3.026 RESID 143 (S): C 175.844 175.844 176.596 -0.752 RESID 143 (S): CA 62.102 62.102 61.822 0.280 RESID 143 (S): CB 63.086 63.086 62.680 0.406 RESID 143 (S): H 7.915 7.915 8.497 -0.582 RESID 144 (T): N 120.946 120.946 117.923 3.023 RESID 144 (T): HA 4.299 4.299 4.075 0.224 RESID 144 (T): C 175.874 175.874 176.271 -0.397 RESID 144 (T): CA 67.487 67.487 66.640 0.847 RESID 144 (T): CB 68.485 68.485 68.479 0.006 RESID 144 (T): H 8.746 8.746 8.568 0.178 RESID 145 (N): N 120.069 120.069 119.933 0.136 RESID 145 (N): HA 4.308 4.308 4.370 -0.062 RESID 145 (N): C 177.917 177.917 177.719 0.198 RESID 145 (N): CA 56.337 56.337 56.606 -0.269 RESID 145 (N): CB 38.100 38.100 38.574 -0.474 RESID 145 (N): H 7.940 7.940 7.878 0.062 RESID 146 (S): N 116.905 116.905 116.992 -0.087 RESID 146 (S): HA 3.936 3.936 4.104 -0.168 RESID 146 (S): C 176.963 176.963 176.449 0.514 RESID 146 (S): CA 61.997 61.997 62.651 -0.653 RESID 146 (S): CB 62.879 62.879 63.105 -0.226 RESID 146 (S): H 7.951 7.951 7.815 0.136 RESID 147 (L): N 123.253 123.253 121.532 1.721 RESID 147 (L): HA 3.875 3.875 3.910 -0.035 RESID 147 (L): C 178.726 178.726 179.072 -0.346 RESID 147 (L): CA 58.580 58.580 57.739 0.841 RESID 147 (L): CB 40.860 40.860 41.567 -0.707 RESID 147 (L): H 8.168 8.168 7.704 0.464 RESID 148 (Q): N 118.212 118.212 117.773 0.439 RESID 148 (Q): HA 3.817 3.817 4.023 -0.206 RESID 148 (Q): C 179.686 179.686 178.239 1.447 RESID 148 (Q): CA 59.243 59.243 58.226 1.017 RESID 148 (Q): CB 27.720 27.720 27.694 0.026 RESID 148 (Q): H 8.295 8.295 8.675 -0.380 RESID 149 (K): N 120.770 120.770 120.716 0.054 RESID 149 (K): HA 3.901 3.901 3.908 -0.007 RESID 149 (K): C 178.006 178.006 178.841 -0.835 RESID 149 (K): CA 59.532 59.532 59.550 -0.018 RESID 149 (K): CB 31.892 31.892 32.356 -0.464 RESID 149 (K): H 7.955 7.955 8.378 -0.423 RESID 150 (R): N 119.244 119.244 118.466 0.778 RESID 150 (R): HA 3.840 3.840 3.950 -0.110 RESID 150 (R): C 178.858 178.858 178.901 -0.043 RESID 150 (R): CA 59.371 59.371 59.187 0.184 RESID 150 (R): CB 28.804 28.804 30.025 -1.221 RESID 150 (R): H 7.020 7.020 7.647 -0.627 RESID 151 (I): N 121.183 121.183 120.078 1.105 RESID 151 (I): HA 3.359 3.359 3.449 -0.090 RESID 151 (I): C 177.327 177.327 177.774 -0.447 RESID 151 (I): CA 67.196 67.196 64.901 2.295 RESID 151 (I): CB 38.272 38.272 37.507 0.765 RESID 151 (I): H 7.574 7.574 7.692 -0.118 RESID 152 (K): N 119.521 119.521 120.741 -1.220 RESID 152 (K): HA 3.773 3.773 3.848 -0.075 RESID 152 (K): C 178.016 178.016 178.465 -0.449 RESID 152 (K): CA 59.830 59.830 59.946 -0.116 RESID 152 (K): CB 31.581 31.581 32.225 -0.644 RESID 152 (K): H 7.629 7.629 8.161 -0.532 RESID 153 (Y): N 120.178 120.178 120.432 -0.254 RESID 153 (Y): HA 4.072 4.072 4.105 -0.033 RESID 153 (Y): C 178.195 178.195 177.842 0.353 RESID 153 (Y): CA 61.316 61.316 61.792 -0.476 RESID 153 (Y): CB 37.273 37.273 38.303 -1.030 RESID 153 (Y): H 8.407 8.407 7.792 0.615 RESID 154 (C): N 117.013 117.013 118.396 -1.383 RESID 154 (C): HA 4.072 4.072 4.249 -0.177 RESID 154 (C): C 176.827 176.827 176.974 -0.147 RESID 154 (C): CA 65.780 65.780 62.959 2.821 RESID 154 (C): CB 28.160 28.160 27.312 0.848 RESID 154 (C): H 8.291 8.291 7.726 0.565 RESID 155 (K): N 118.753 118.753 120.582 -1.829 RESID 155 (K): HA 3.671 3.671 3.842 -0.171 RESID 155 (K): C 179.904 179.904 179.052 0.852 RESID 155 (K): CA 60.484 60.484 59.606 0.878 RESID 155 (K): CB 31.943 31.943 32.234 -0.291 RESID 155 (K): H 7.934 7.934 7.979 -0.045 RESID 156 (I): N 123.873 123.873 121.044 2.829 RESID 156 (I): HA 3.584 3.584 3.601 -0.017 RESID 156 (I): C 179.501 179.501 178.006 1.495 RESID 156 (I): CA 65.240 65.240 65.622 -0.382 RESID 156 (I): CB 37.642 37.642 37.897 -0.255 RESID 156 (I): H 8.314 8.314 8.532 -0.218 RESID 157 (Y): N 121.132 121.132 119.469 1.663 RESID 157 (Y): HA 4.165 4.165 3.949 0.216 RESID 157 (Y): C 178.558 178.558 177.632 0.926 RESID 157 (Y): CA 62.110 62.110 61.688 0.422 RESID 157 (Y): H 8.442 8.442 7.777 0.665 RESID 158 (L): N 120.964 120.964 119.747 1.217 RESID 158 (L): HA 3.912 3.912 3.749 0.163 RESID 158 (L): C 180.130 180.130 178.696 1.434 RESID 158 (L): CA 58.686 58.686 57.733 0.953 RESID 158 (L): CB 41.730 41.730 41.579 0.151 RESID 158 (L): H 8.469 8.469 7.970 0.499 RESID 159 (S): N 116.653 116.653 115.015 1.638 RESID 159 (S): HA 4.246 4.246 4.049 0.197 RESID 159 (S): CA 61.460 61.460 62.124 -0.664 RESID 159 (S): CB 62.849 62.849 62.621 0.228 RESID 159 (S): H 7.758 7.758 8.381 -0.623 RESID 160 (K): CA 57.373 57.373 59.327 -1.954 RESID 160 (K): CB 29.832 29.832 31.980 -2.147 RESID 160 (K): H 8.425 8.425 7.317 1.108 RESID 161 (L): N 121.686 121.686 118.672 3.014 RESID 161 (L): HA 4.163 4.163 3.810 0.353 RESID 161 (L): C 180.224 180.224 179.083 1.141 RESID 161 (L): CA 57.584 57.584 57.569 0.014 RESID 161 (L): CB 41.462 41.462 41.395 0.067 RESID 161 (L): H 8.323 8.323 7.375 0.948 RESID 162 (A): N 123.102 123.102 121.330 1.772 RESID 162 (A): HA 4.130 4.130 4.053 0.077 RESID 162 (A): C 179.487 179.487 179.248 0.239 RESID 162 (A): CA 54.744 54.744 54.749 -0.005 RESID 162 (A): CB 18.403 18.403 18.404 -0.001 RESID 162 (A): H 7.978 7.978 7.784 0.194 RESID 163 (K): N 116.069 116.069 116.246 -0.177 RESID 163 (K): HA 4.223 4.223 4.313 -0.090 RESID 163 (K): C 176.987 176.987 176.550 0.437 RESID 163 (K): CA 56.606 56.606 56.139 0.467 RESID 163 (K): CB 33.206 33.206 32.715 0.491 RESID 163 (K): H 7.697 7.697 7.825 -0.128 RESID 164 (G): N 108.540 108.540 107.365 1.175 RESID 164 (G): C 174.721 174.721 174.011 0.710 RESID 164 (G): CA 45.791 45.791 45.051 0.740 RESID 164 (G): H 7.772 7.772 7.742 0.030 RESID 165 (E): N 119.886 119.886 120.349 -0.463 RESID 165 (E): HA 4.050 4.050 4.398 -0.348 RESID 165 (E): C 176.027 176.027 174.442 1.585 RESID 165 (E): CA 56.853 56.853 55.117 1.736 RESID 165 (E): CB 30.338 30.338 31.887 -1.549 RESID 165 (E): H 8.065 8.065 7.865 0.200 RESID 166 (I): N 117.926 117.926 121.272 -3.346 RESID 166 (I): HA 3.902 3.902 3.878 0.024 RESID 166 (I): C 174.138 174.138 175.134 -0.996 RESID 166 (I): CA 60.455 60.455 58.878 1.577 RESID 166 (I): CB 40.202 40.202 40.015 0.187 RESID 166 (I): H 7.282 7.282 8.112 -0.830 N HA C CA CB H RESID 3 (S): 2.854 0.016 0.444 -0.487 -0.060 -0.483 RESID 4 (N): 2.637 -0.122 -0.968 -0.209 0.364 -0.168 RESID 5 (A): -0.234 -0.393 -0.585 0.728 -0.799 1.034 RESID 6 (A): -3.740 -0.181 1.071 0.289 -0.079 0.169 RESID 7 (R): 1.875 -0.178 0.564 0.409 -0.868 -0.489 RESID 8 (V): 3.313 -0.498 -0.489 1.444 0.356 0.305 RESID 9 (V): -0.447 -0.326 -0.099 1.620 1.303 0.490 RESID 10 (A): 0.822 -0.109 1.175 -0.265 -0.411 0.044 RESID 11 (T): 4.924 -0.263 -0.575 1.078 0.127 0.497 RESID 12 (A): -0.240 0.251 -0.084 0.618 1.020 0.257 RESID 13 (K): -1.490 ----- 0.831 -0.962 -0.800 0.149 RESID 14 (D): 1.957 -0.146 0.642 0.529 -0.685 -0.045 RESID 15 (F): 1.058 0.109 0.247 1.364 -1.130 -0.866 RESID 16 (D): 1.882 -0.481 0.600 0.926 0.780 -0.010 RESID 17 (K): -0.730 -0.084 0.425 0.292 0.017 0.102 RESID 18 (V): -6.706 0.483 -0.489 -2.254 -0.649 -0.414 RESID 19 (G): 1.486 ----- 0.280 0.467 ----- -0.156 RESID 20 (L): 3.697 -0.162 0.650 -0.477 0.472 0.190 RESID 21 (G): -2.588 ----- 0.157 -0.310 ----- 0.020 RESID 22 (I): -0.225 0.148 -1.252 -1.539 -0.937 0.446 RESID 23 (I): -0.103 -0.224 -0.130 0.296 -0.313 -1.144 RESID 24 (G): -4.802 ----- -0.465 0.626 ----- -1.156 RESID 25 (Y): 1.025 -0.162 -0.597 -0.206 -0.193 -0.134 RESID 26 (Y): -2.917 -0.030 1.262 2.099 -1.276 -0.286 RESID 27 (L): 1.607 0.336 ----- 0.026 2.042 0.284 RESID 28 (Q): 0.281 -0.223 -1.383 0.171 1.416 0.226 RESID 29 (L): 2.459 0.233 ----- 1.083 0.854 0.529 RESID 30 (Y): -1.184 ----- -1.677 -1.750 0.777 0.505 RESID 31 (A): -0.606 -0.439 0.046 0.304 -0.255 0.052 RESID 32 (V): -2.196 -0.284 ----- 1.802 -0.664 0.439 RESID 33 (E): -1.176 0.146 1.060 0.643 ----- -0.344 RESID 34 (L): 0.312 -0.147 2.158 -0.065 -0.177 0.693 RESID 35 (I): 2.873 0.025 0.043 0.377 0.992 0.732 RESID 36 (L): -3.475 -0.008 -0.139 -1.063 -1.515 0.469 RESID 37 (S): 3.625 -0.341 -0.357 1.525 0.290 -0.168 RESID 38 (E): 1.455 0.036 -0.307 -0.264 -0.681 -0.285 RESID 39 (E): 3.643 -0.114 0.669 1.632 -0.318 0.220 RESID 40 (D): -1.373 0.113 -0.848 -1.814 -0.754 -0.004 RESID 41 (R): -4.099 -0.252 0.284 0.560 -0.784 -0.651 RESID 42 (S): 3.952 -0.503 ----- -1.497 1.775 0.284 RESID 43 (Q): ----- -0.028 0.783 0.520 -0.637 ----- RESID 44 (E): 0.668 0.071 0.984 1.086 -0.538 1.081 RESID 45 (M): 2.367 0.148 2.444 -0.687 0.091 0.085 RESID 46 (T): 3.415 0.216 ----- -0.308 0.693 0.709 RESID 47 (A): ----- -0.030 1.088 0.537 -0.510 -0.113 RESID 48 (L): 1.466 0.219 0.494 0.205 -0.893 0.235 RESID 49 (A): -0.399 -0.241 -0.795 0.318 -0.167 0.297 RESID 50 (T): -1.747 0.011 -1.575 0.555 0.659 0.138 RESID 51 (E): 0.702 0.043 1.399 0.207 -0.050 0.211 RESID 52 (L): -0.170 0.088 ----- 0.070 0.229 1.015 RESID 53 (L): 0.168 ----- 1.373 ----- ----- 0.620 RESID 54 (D): 1.432 ----- 0.757 ----- ----- -0.053 RESID 55 (T): 3.344 -0.375 ----- 0.750 -0.238 0.453 RESID 56 (I): 1.914 0.178 ----- -0.183 0.549 1.249 RESID 57 (E): ----- ----- ----- ----- -0.224 ----- RESID 58 (A): ----- -0.115 0.419 0.499 -0.346 -0.911 RESID 59 (F): 1.827 0.055 ----- 0.106 0.006 -0.434 RESID 60 (K): ----- -0.354 0.656 0.550 -0.408 ----- RESID 61 (K): 1.603 -0.230 1.568 1.602 0.527 0.113 RESID 62 (E): 2.034 -0.111 0.572 0.185 -0.278 0.011 RESID 63 (I): 1.643 -0.240 0.445 -1.243 -2.320 0.428 RESID 64 (G): 1.168 ----- -0.113 0.064 ----- -0.466 RESID 65 (G): 0.966 ----- -0.749 0.262 ----- -0.423 RESID 66 (E): 0.561 -0.040 -0.940 -1.123 0.332 0.471 RESID 67 (S): 1.696 0.073 -1.682 -1.906 1.250 -0.052 RESID 68 (E): 0.796 0.018 -1.789 -2.057 1.087 0.606 RESID 69 (A): 2.229 0.077 -0.147 -1.283 0.517 0.314 RESID 70 (E): 3.787 -0.433 0.607 3.398 -1.203 0.357 RESID 71 (D): -0.538 0.195 -1.744 -2.764 0.703 -0.600 RESID 72 (S): 0.790 0.168 -1.448 -2.243 1.061 -0.173 RESID 73 (D): 1.239 0.202 -1.225 -2.411 0.587 -0.096 RESID 74 (K): 3.646 0.150 -1.160 -2.215 -0.165 0.279 RESID 75 (S): 0.315 -0.021 -0.764 -1.366 0.701 0.714 RESID 76 (L): 1.290 0.173 -0.861 -1.697 0.384 -0.210 RESID 77 (H): 1.582 0.069 0.017 -1.704 0.475 0.093 RESID 78 (V): 2.043 0.201 ----- -1.554 -0.024 0.118 RESID 79 (M): 1.121 -0.016 -1.381 -0.831 0.551 -0.603 RESID 80 (N): -1.144 -0.644 -0.321 0.809 1.084 -0.700 RESID 81 (T): -3.265 -0.105 -0.848 -0.265 0.690 -0.025 RESID 82 (L): -1.249 -0.069 -0.582 -0.887 0.145 0.016 RESID 83 (I): 2.068 0.334 -1.178 -0.972 -0.476 -0.471 RESID 84 (H): -0.788 0.257 0.002 -0.275 1.302 -0.836 RESID 85 (D): 2.458 -0.245 -0.977 -0.576 0.260 0.742 RESID 86 (Q): -2.781 -0.117 0.730 -1.575 0.036 -0.177 RESID 87 (E): 2.942 0.038 -0.722 -0.845 -0.034 -0.834 RESID 88 (K): 0.238 -0.388 1.107 0.127 -0.022 -0.663 RESID 89 (A): 1.490 -0.461 -1.906 0.694 0.415 0.627 RESID 90 (K): -0.657 0.022 -1.041 -0.445 -2.299 -1.206 RESID 91 (I): 0.700 -0.302 0.251 -0.430 0.702 -0.617 RESID 92 (Y): 0.162 0.024 1.271 -0.936 0.504 -0.047 RESID 93 (M): 1.348 -0.139 1.450 -1.701 -1.804 0.085 RESID 94 (L): 4.440 0.068 -0.896 0.413 0.254 0.899 RESID 95 (N): 1.300 -0.074 ----- 0.303 -0.584 0.558 RESID 96 (F): ----- 0.133 ----- 0.503 ----- 0.078 RESID 97 (T): 1.534 -0.531 -0.310 0.696 ----- -0.653 RESID 98 (M): -1.140 0.131 1.174 -2.607 -2.463 0.900 RESID 99 (S): -1.486 0.055 -0.326 0.651 -0.261 -0.175 RESID 100 (L): 2.153 -0.228 -1.061 -0.005 -0.126 -1.024 RESID 101 (Y): 0.863 0.126 -0.754 -0.212 0.568 0.811 RESID 102 (N): 0.080 -0.070 1.574 0.112 -0.359 0.582 RESID 103 (E): 1.035 -0.028 1.018 0.105 0.191 -0.066 RESID 104 (K): 1.275 -0.204 -0.666 -1.694 -2.775 0.843 RESID 105 (L): 2.266 -0.003 1.786 -0.182 -0.080 0.793 RESID 106 (K): 0.799 0.021 -0.763 -0.543 -0.246 -0.639 RESID 107 (Q): 2.606 -0.198 -1.056 -0.653 -1.936 -0.517 RESID 108 (L): -0.537 -0.518 0.001 0.451 -0.441 -0.173 RESID 109 (K): -1.170 0.030 -0.611 -0.632 -0.175 -0.699 RESID 110 (D): 1.152 -0.199 0.759 1.429 0.363 -0.687 RESID 111 (G): 4.318 ----- ----- -0.826 ----- 0.496 RESID 112 (P): ----- 0.326 -1.144 -1.031 2.219 ----- RESID 113 (W): 2.409 -0.058 -0.781 2.141 -2.289 1.134 RESID 114 (D): -0.559 -0.007 ----- 0.014 -1.292 -1.222 RESID 115 (V): -1.756 -0.025 0.249 0.179 -0.494 -0.223 RESID 116 (M): 2.833 0.119 1.035 -1.485 -1.546 -0.510 RESID 117 (L): 6.128 0.220 -0.548 0.546 -1.023 0.393 RESID 118 (K): -0.472 -0.116 -1.078 0.505 -0.010 -0.122 RESID 119 (R): -1.499 -0.085 1.364 0.207 -0.176 0.229 RESID 120 (S): 1.799 -0.094 -0.324 0.477 0.438 0.684 RESID 121 (L): 1.825 0.155 2.240 0.617 -0.847 0.359 RESID 122 (W): 0.849 0.005 -1.170 0.568 0.691 -0.039 RESID 123 (C): 0.825 -0.157 -0.194 -0.145 -0.375 0.084 RESID 124 (C): -2.651 -0.318 -1.286 1.278 0.355 0.184 RESID 125 (I): -0.740 -0.233 1.844 1.797 0.301 -0.192 RESID 126 (D): 4.521 0.196 -0.621 1.503 0.237 0.747 RESID 127 (L): 2.535 -0.004 0.765 0.701 0.622 1.246 RESID 128 (F): -1.189 0.237 0.230 -1.568 0.645 1.037 RESID 129 (S): -0.096 -0.292 -1.962 1.116 ----- 0.058 RESID 130 (C): 4.870 -0.097 -1.953 -2.942 -0.827 0.211 RESID 131 (I): -1.440 0.030 -1.412 -1.431 1.094 -0.485 RESID 132 (L): -2.806 -0.170 -1.359 -0.942 0.629 -0.608 RESID 133 (H): -2.182 -0.136 1.330 -0.131 2.519 -0.461 RESID 134 (L): -2.980 -0.466 0.395 -0.545 -2.627 0.499 RESID 135 (W): -2.201 0.391 -2.912 1.002 -1.869 -0.836 RESID 136 (K): -3.258 -0.213 -0.158 0.979 1.282 -1.698 RESID 137 (E): -0.856 0.032 -0.590 -0.765 0.075 0.396 RESID 138 (N): 0.182 0.053 -1.365 -1.062 1.076 0.079 RESID 139 (I): 0.314 -0.003 -0.193 2.356 1.822 -0.429 RESID 140 (S): 1.866 -0.184 ----- 0.683 0.579 0.260 RESID 142 (T): -0.983 -0.105 0.682 0.306 0.415 0.213 RESID 143 (S): 3.026 ----- -0.752 0.280 0.406 -0.582 RESID 144 (T): 3.023 0.224 -0.397 0.847 0.006 0.178 RESID 145 (N): 0.136 -0.062 0.198 -0.269 -0.474 0.062 RESID 146 (S): -0.087 -0.168 0.514 -0.653 -0.226 0.136 RESID 147 (L): 1.721 -0.035 -0.346 0.841 -0.707 0.464 RESID 148 (Q): 0.439 -0.206 1.447 1.017 0.026 -0.380 RESID 149 (K): 0.054 -0.007 -0.835 -0.018 -0.464 -0.423 RESID 150 (R): 0.778 -0.110 -0.043 0.184 -1.221 -0.627 RESID 151 (I): 1.105 -0.090 -0.447 2.295 0.765 -0.118 RESID 152 (K): -1.220 -0.075 -0.449 -0.116 -0.644 -0.532 RESID 153 (Y): -0.254 -0.033 0.353 -0.476 -1.030 0.615 RESID 154 (C): -1.383 -0.177 -0.147 2.821 0.848 0.565 RESID 155 (K): -1.829 -0.171 0.852 0.878 -0.291 -0.045 RESID 156 (I): 2.829 -0.017 1.495 -0.382 -0.255 -0.218 RESID 157 (Y): 1.663 0.216 0.926 0.422 ----- 0.665 RESID 158 (L): 1.217 0.163 1.434 0.953 0.151 0.499 RESID 159 (S): 1.638 0.197 ----- -0.664 0.228 -0.623 RESID 160 (K): ----- ----- ----- -1.954 -2.147 1.108 RESID 161 (L): 3.014 0.353 1.141 0.014 0.067 0.948 RESID 162 (A): 1.772 0.077 0.239 -0.005 -0.001 0.194 RESID 163 (K): -0.177 -0.090 0.437 0.467 0.491 -0.128 RESID 164 (G): 1.175 ----- 0.710 0.740 ----- 0.030 RESID 165 (E): -0.463 -0.348 1.585 1.736 -1.549 0.200 RESID 166 (I): -3.346 0.024 -0.996 1.577 0.187 -0.830 DATA CS_STAT_INFO N RMS: 2.184 ppm Count: 156 Average Difference: -0.585 +/- 2.111 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 150 Average Difference: 0.055 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 146 Average Difference: 0.029 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 161 Average Difference: 0.011 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 150 Average Difference: 0.066 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 160 Average Difference: -0.036 +/- 0.559 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 122.388 0.423 RESID 2 (A): HA 4.023 4.023 4.097 -0.074 RESID 2 (A): C 179.915 179.915 179.497 0.418 RESID 2 (A): CA 55.117 55.117 55.541 -0.424 RESID 2 (A): CB 18.539 18.539 18.895 -0.356 RESID 2 (A): H 8.509 8.509 9.190 -0.681 RESID 3 (S): N 115.308 115.308 114.343 0.965 RESID 3 (S): HA 4.097 4.097 3.996 0.101 RESID 3 (S): C 176.706 176.706 176.348 0.358 RESID 3 (S): CA 60.665 60.665 62.055 -1.390 RESID 3 (S): CB 62.710 62.710 62.858 -0.148 RESID 3 (S): H 7.996 7.996 8.765 -0.769 RESID 4 (N): N 122.688 122.688 120.017 2.671 RESID 4 (N): HA 4.304 4.304 4.353 -0.049 RESID 4 (N): C 176.258 176.258 176.932 -0.674 RESID 4 (N): CA 55.701 55.701 56.062 -0.361 RESID 4 (N): CB 38.177 38.177 38.100 0.077 RESID 4 (N): H 8.075 8.075 8.259 -0.184 RESID 5 (A): N 121.900 121.900 122.851 -0.951 RESID 5 (A): HA 3.575 3.575 4.026 -0.451 RESID 5 (A): C 178.475 178.475 178.978 -0.503 RESID 5 (A): CA 55.833 55.833 54.996 0.837 RESID 5 (A): CB 17.615 17.615 18.402 -0.787 RESID 5 (A): H 8.659 8.659 7.671 0.988 RESID 6 (A): N 117.768 117.768 121.639 -3.871 RESID 6 (A): HA 3.787 3.787 3.998 -0.211 RESID 6 (A): C 180.494 180.494 179.445 1.049 RESID 6 (A): CA 55.350 55.350 55.096 0.254 RESID 6 (A): CB 17.902 17.902 18.010 -0.108 RESID 6 (A): H 7.864 7.864 7.822 0.042 RESID 7 (R): N 121.173 121.173 119.238 1.935 RESID 7 (R): HA 3.903 3.903 4.103 -0.200 RESID 7 (R): C 179.189 179.189 178.711 0.478 RESID 7 (R): CA 59.312 59.312 58.862 0.450 RESID 7 (R): CB 29.222 29.222 29.964 -0.742 RESID 7 (R): H 7.514 7.514 8.003 -0.489 RESID 8 (V): N 122.979 122.979 119.854 3.125 RESID 8 (V): HA 3.253 3.253 3.863 -0.610 RESID 8 (V): C 177.821 177.821 178.396 -0.575 RESID 8 (V): CA 67.772 67.772 66.652 1.120 RESID 8 (V): CB 31.441 31.441 31.444 -0.003 RESID 8 (V): H 8.101 8.101 7.812 0.289 RESID 9 (V): N 119.801 119.801 120.713 -0.912 RESID 9 (V): HA 3.266 3.266 3.709 -0.443 RESID 9 (V): C 177.373 177.373 177.715 -0.342 RESID 9 (V): CA 67.484 67.484 65.765 1.719 RESID 9 (V): CB 31.625 31.625 30.604 1.021 RESID 9 (V): H 8.362 8.362 7.945 0.417 RESID 10 (A): N 122.360 122.360 121.393 0.967 RESID 10 (A): HA 3.936 3.936 4.047 -0.111 RESID 10 (A): C 180.762 180.762 179.552 1.210 RESID 10 (A): CA 55.444 55.444 55.624 -0.180 RESID 10 (A): CB 17.737 17.737 18.196 -0.459 RESID 10 (A): H 7.776 7.776 7.804 -0.028 RESID 11 (T): N 117.376 117.376 112.438 4.938 RESID 11 (T): HA 3.816 3.816 3.943 -0.127 RESID 11 (T): C 175.775 175.775 176.492 -0.717 RESID 11 (T): CA 66.509 66.509 65.541 0.968 RESID 11 (T): CB 68.588 68.588 68.772 -0.184 RESID 11 (T): H 8.180 8.180 7.706 0.474 RESID 12 (A): N 125.308 125.308 125.341 -0.033 RESID 12 (A): HA 3.997 3.997 4.154 -0.157 RESID 12 (A): C 179.399 179.399 179.593 -0.194 RESID 12 (A): CA 56.076 56.076 55.696 0.380 RESID 12 (A): CB 19.244 19.244 18.395 0.849 RESID 12 (A): H 8.671 8.671 8.509 0.162 RESID 13 (K): N 116.977 116.977 117.259 -0.282 RESID 13 (K): C 179.646 179.646 178.564 1.082 RESID 13 (K): CA 58.921 58.921 60.086 -1.165 RESID 13 (K): CB 31.443 31.443 32.172 -0.730 RESID 13 (K): H 8.061 8.061 7.969 0.092 RESID 14 (D): N 121.988 121.988 120.312 1.676 RESID 14 (D): HA 4.353 4.353 4.364 -0.011 RESID 14 (D): C 179.446 179.446 178.466 0.980 RESID 14 (D): CA 57.509 57.509 56.846 0.663 RESID 14 (D): CB 40.001 40.001 40.330 -0.328 RESID 14 (D): H 7.669 7.669 7.637 0.032 RESID 15 (F): N 119.588 119.588 118.230 1.358 RESID 15 (F): HA 4.344 4.344 4.190 0.154 RESID 15 (F): C 178.373 178.373 177.992 0.381 RESID 15 (F): CA 62.237 62.237 61.747 0.490 RESID 15 (F): CB 37.496 37.496 38.731 -1.235 RESID 15 (F): H 7.913 7.913 8.346 -0.433 RESID 16 (D): N 121.705 121.705 119.684 2.021 RESID 16 (D): HA 3.995 3.995 4.464 -0.469 RESID 16 (D): C 180.071 180.071 179.475 0.596 RESID 16 (D): CA 58.149 58.149 57.227 0.922 RESID 16 (D): CB 41.487 41.487 40.655 0.832 RESID 16 (D): H 8.324 8.324 7.999 0.325 RESID 17 (K): N 118.825 118.825 119.910 -1.085 RESID 17 (K): HA 4.037 4.037 4.090 -0.053 RESID 17 (K): C 178.407 178.407 177.918 0.489 RESID 17 (K): CA 59.061 59.061 59.011 0.050 RESID 17 (K): CB 32.584 32.584 32.570 0.014 RESID 17 (K): H 7.834 7.834 7.760 0.074 RESID 18 (V): N 110.562 110.562 116.771 -6.209 RESID 18 (V): HA 4.516 4.516 4.103 0.413 RESID 18 (V): C 176.144 176.144 176.445 -0.301 RESID 18 (V): CA 60.874 60.874 62.897 -2.023 RESID 18 (V): CB 31.160 31.160 31.740 -0.580 RESID 18 (V): H 7.185 7.185 7.413 -0.228 RESID 19 (G): N 109.272 109.272 106.729 2.543 RESID 19 (G): C 175.043 175.043 175.102 -0.059 RESID 19 (G): CA 45.831 45.831 45.652 0.179 RESID 19 (G): H 7.723 7.723 7.724 -0.001 RESID 20 (L): N 125.428 125.428 122.902 2.526 RESID 20 (L): HA 4.320 4.320 4.709 -0.389 RESID 20 (L): C 177.949 177.949 177.204 0.745 RESID 20 (L): CA 52.804 52.804 53.225 -0.421 RESID 20 (L): CB 39.917 39.917 39.882 0.035 RESID 20 (L): H 8.083 8.083 8.245 -0.162 RESID 21 (G): N 107.804 107.804 109.897 -2.093 RESID 21 (G): C 176.278 176.278 176.278 0.000 RESID 21 (G): CA 47.294 47.294 47.655 -0.361 RESID 21 (G): H 7.982 7.982 7.887 0.095 RESID 22 (I): N 121.319 121.319 122.355 -1.036 RESID 22 (I): HA 3.910 3.910 3.854 0.056 RESID 22 (I): C 176.604 176.604 177.929 -1.325 RESID 22 (I): CA 61.446 61.446 63.478 -2.032 RESID 22 (I): CB 35.566 35.566 36.830 -1.264 RESID 22 (I): H 8.478 8.478 7.927 0.551 RESID 23 (I): N 120.377 120.377 119.741 0.636 RESID 23 (I): HA 3.713 3.713 3.678 0.035 RESID 23 (I): C 178.581 178.581 178.173 0.408 RESID 23 (I): CA 64.246 64.246 63.044 1.202 RESID 23 (I): CB 36.199 36.199 35.724 0.476 RESID 23 (I): H 6.869 6.869 7.661 -0.792 RESID 24 (G): N 103.449 103.449 108.028 -4.579 RESID 24 (G): C 175.308 175.308 175.912 -0.604 RESID 24 (G): CA 47.943 47.943 47.254 0.689 RESID 24 (G): H 7.488 7.488 7.841 -0.353 RESID 25 (Y): N 124.685 124.685 123.766 0.919 RESID 25 (Y): HA 3.666 3.666 3.749 -0.083 RESID 25 (Y): C 176.208 176.208 176.699 -0.491 RESID 25 (Y): CA 61.371 61.371 61.592 -0.221 RESID 25 (Y): CB 38.267 38.267 38.211 0.056 RESID 25 (Y): H 7.931 7.931 8.209 -0.278 RESID 26 (Y): N 117.001 117.001 119.987 -2.986 RESID 26 (Y): HA 3.941 3.941 3.966 -0.025 RESID 26 (Y): C 178.753 178.753 177.466 1.287 RESID 26 (Y): CA 64.260 64.260 62.010 2.250 RESID 26 (Y): CB 37.521 37.521 38.731 -1.210 RESID 26 (Y): H 7.693 7.693 7.949 -0.256 RESID 27 (L): N 118.657 118.657 117.175 1.482 RESID 27 (L): HA 4.311 4.311 3.989 0.322 RESID 27 (L): CA 58.297 58.297 57.907 0.390 RESID 27 (L): CB 42.723 42.723 40.885 1.838 RESID 27 (L): H 8.339 8.339 7.862 0.477 RESID 28 (Q): N 118.593 118.593 119.341 -0.748 RESID 28 (Q): HA 3.651 3.651 3.906 -0.255 RESID 28 (Q): C 177.282 177.282 178.196 -0.914 RESID 28 (Q): CA 58.829 58.829 58.870 -0.041 RESID 28 (Q): CB 29.648 29.648 28.309 1.339 RESID 28 (Q): H 7.970 7.970 7.871 0.099 RESID 29 (L): N 122.111 122.111 119.395 2.716 RESID 29 (L): HA 3.944 3.944 3.709 0.235 RESID 29 (L): CA 58.666 58.666 57.572 1.094 RESID 29 (L): CB 42.008 42.008 41.241 0.767 RESID 29 (L): H 7.979 7.979 7.329 0.650 RESID 30 (Y): N 119.283 119.283 120.154 -0.871 RESID 30 (Y): C 175.775 175.775 177.234 -1.459 RESID 30 (Y): CA 59.094 59.094 60.820 -1.726 RESID 30 (Y): CB 39.073 39.073 38.283 0.790 RESID 30 (Y): H 8.093 8.093 7.514 0.579 RESID 31 (A): N 121.327 121.327 122.090 -0.763 RESID 31 (A): HA 3.368 3.368 3.858 -0.490 RESID 31 (A): C 178.955 178.955 178.857 0.098 RESID 31 (A): CA 55.547 55.547 55.298 0.249 RESID 31 (A): CB 17.963 17.963 18.222 -0.259 RESID 31 (A): H 8.394 8.394 8.280 0.114 RESID 32 (V): N 116.757 116.757 118.443 -1.686 RESID 32 (V): HA 3.260 3.260 3.538 -0.278 RESID 32 (V): CA 67.662 67.662 65.755 1.907 RESID 32 (V): CB 30.971 30.971 31.655 -0.684 RESID 32 (V): H 8.020 8.020 7.552 0.468 RESID 33 (E): N 118.775 118.775 119.668 -0.893 RESID 33 (E): HA 3.989 3.989 3.792 0.197 RESID 33 (E): C 179.746 179.746 178.946 0.800 RESID 33 (E): CA 60.003 60.003 59.384 0.619 RESID 33 (E): H 7.358 7.358 7.583 -0.225 RESID 34 (L): N 120.632 120.632 121.671 -1.039 RESID 34 (L): HA 3.649 3.649 3.901 -0.252 RESID 34 (L): C 180.336 180.336 178.960 1.376 RESID 34 (L): CA 57.675 57.675 57.649 0.026 RESID 34 (L): CB 41.588 41.588 41.819 -0.231 RESID 34 (L): H 8.390 8.390 7.782 0.608 RESID 35 (I): N 121.240 121.240 118.598 2.642 RESID 35 (I): HA 3.542 3.542 3.672 -0.130 RESID 35 (I): C 178.604 178.604 177.452 1.152 RESID 35 (I): CA 65.547 65.547 64.831 0.716 RESID 35 (I): CB 38.731 38.731 37.923 0.808 RESID 35 (I): H 8.129 8.129 7.460 0.669 RESID 36 (L): N 115.637 115.637 116.963 -1.326 RESID 36 (L): HA 4.008 4.008 4.104 -0.096 RESID 36 (L): C 178.001 178.001 178.368 -0.367 RESID 36 (L): CA 56.076 56.076 56.700 -0.624 RESID 36 (L): CB 39.934 39.934 41.969 -2.035 RESID 36 (L): H 8.416 8.416 7.767 0.649 RESID 37 (S): N 114.106 114.106 111.915 2.191 RESID 37 (S): HA 3.991 3.991 4.247 -0.256 RESID 37 (S): C 173.997 173.997 175.190 -1.193 RESID 37 (S): CA 60.311 60.311 59.417 0.894 RESID 37 (S): CB 63.746 63.746 63.616 0.130 RESID 37 (S): H 7.517 7.517 7.770 -0.253 RESID 38 (E): N 123.003 123.003 122.637 0.366 RESID 38 (E): HA 4.369 4.369 4.305 0.064 RESID 38 (E): C 175.780 175.780 175.844 -0.064 RESID 38 (E): CA 55.365 55.365 55.656 -0.290 RESID 38 (E): CB 30.293 30.293 30.799 -0.506 RESID 38 (E): H 7.151 7.151 7.600 -0.449 RESID 39 (E): N 126.166 126.166 122.499 3.667 RESID 39 (E): HA 4.009 4.009 4.149 -0.140 RESID 39 (E): C 176.652 176.652 175.792 0.860 RESID 39 (E): CA 58.198 58.198 56.694 1.504 RESID 39 (E): CB 30.035 30.035 30.293 -0.258 RESID 39 (E): H 8.587 8.587 8.465 0.122 RESID 40 (D): N 120.047 120.047 121.259 -1.212 RESID 40 (D): HA 4.550 4.550 4.482 0.068 RESID 40 (D): C 175.035 175.035 175.855 -0.820 RESID 40 (D): CA 53.368 53.368 55.194 -1.825 RESID 40 (D): CB 40.023 40.023 40.790 -0.767 RESID 40 (D): H 8.504 8.504 8.585 -0.081 RESID 41 (R): N 120.671 120.671 122.587 -1.916 RESID 41 (R): HA 4.389 4.389 4.638 -0.249 RESID 41 (R): C 175.755 175.755 176.233 -0.478 RESID 41 (R): CA 55.008 55.008 54.856 0.152 RESID 41 (R): CB 31.549 31.549 32.377 -0.828 RESID 41 (R): H 7.672 7.672 8.333 -0.661 RESID 42 (S): N 120.330 120.330 116.688 3.642 RESID 42 (S): HA 3.837 3.837 4.404 -0.567 RESID 42 (S): CA 57.326 57.326 58.887 -1.561 RESID 42 (S): CB 65.762 65.762 64.501 1.261 RESID 42 (S): H 8.544 8.544 8.329 0.215 RESID 43 (Q): HA 3.989 3.989 4.025 -0.036 RESID 43 (Q): C 178.907 178.907 177.935 0.972 RESID 43 (Q): CA 59.370 59.370 58.797 0.573 RESID 43 (Q): CB 27.963 27.963 28.512 -0.549 RESID 44 (E): N 120.328 120.328 120.001 0.327 RESID 44 (E): HA 4.013 4.013 3.955 0.058 RESID 44 (E): C 179.824 179.824 178.641 1.183 RESID 44 (E): CA 60.045 60.045 59.168 0.877 RESID 44 (E): CB 28.648 28.648 29.390 -0.742 RESID 44 (E): H 8.938 8.938 7.828 1.110 RESID 45 (M): N 121.030 121.030 117.876 3.154 RESID 45 (M): HA 4.412 4.412 4.252 0.160 RESID 45 (M): C 180.357 180.357 177.654 2.703 RESID 45 (M): CA 57.209 57.209 58.922 -1.713 RESID 45 (M): CB 32.436 32.436 32.293 0.143 RESID 45 (M): H 7.756 7.756 7.778 -0.022 RESID 46 (T): N 120.008 120.008 115.860 4.148 RESID 46 (T): HA 4.071 4.071 3.887 0.184 RESID 46 (T): CA 67.096 67.096 67.458 -0.362 RESID 46 (T): CB 68.954 68.954 68.121 0.833 RESID 46 (T): H 8.187 8.187 7.300 0.887 RESID 47 (A): HA 4.109 4.109 4.123 -0.014 RESID 47 (A): C 180.118 180.118 179.198 0.920 RESID 47 (A): CA 55.339 55.339 54.929 0.410 RESID 47 (A): CB 17.832 17.832 18.245 -0.413 RESID 47 (A): H 8.238 8.238 7.998 0.240 RESID 48 (L): N 122.093 122.093 119.189 2.904 RESID 48 (L): HA 4.263 4.263 4.011 0.252 RESID 48 (L): C 179.103 179.103 179.294 -0.191 RESID 48 (L): CA 57.740 57.740 57.471 0.269 RESID 48 (L): CB 40.796 40.796 41.514 -0.717 RESID 48 (L): H 7.778 7.778 7.663 0.115 RESID 49 (A): N 120.130 120.130 121.722 -1.592 RESID 49 (A): HA 3.721 3.721 3.951 -0.230 RESID 49 (A): C 178.676 178.676 179.522 -0.846 RESID 49 (A): CA 55.721 55.721 55.411 0.310 RESID 49 (A): CB 17.827 17.827 18.043 -0.216 RESID 49 (A): H 8.432 8.432 8.074 0.358 RESID 50 (T): N 113.333 113.333 114.942 -1.609 RESID 50 (T): HA 3.895 3.895 3.902 -0.007 RESID 50 (T): C 174.948 174.948 176.507 -1.559 RESID 50 (T): CA 67.334 67.334 66.749 0.585 RESID 50 (T): CB 68.864 68.864 68.207 0.657 RESID 50 (T): H 7.857 7.857 7.738 0.119 RESID 51 (E): N 122.698 122.698 122.274 0.424 RESID 51 (E): HA 4.068 4.068 4.047 0.021 RESID 51 (E): C 179.997 179.997 178.874 1.123 RESID 51 (E): CA 59.433 59.433 59.501 -0.068 RESID 51 (E): CB 29.517 29.517 29.495 0.022 RESID 51 (E): H 7.817 7.817 7.593 0.224 RESID 52 (L): N 121.100 121.100 119.384 1.716 RESID 52 (L): HA 4.129 4.129 4.066 0.063 RESID 52 (L): CA 57.889 57.889 57.534 0.355 RESID 52 (L): CB 41.947 41.947 41.640 0.307 RESID 52 (L): H 8.628 8.628 7.848 0.780 RESID 53 (L): N 119.935 119.935 120.383 -0.448 RESID 53 (L): C 179.671 179.671 178.324 1.347 RESID 53 (L): H 8.303 8.303 7.755 0.548 RESID 54 (D): N 120.339 120.339 118.492 1.847 RESID 54 (D): C 179.106 179.106 178.330 0.776 RESID 54 (D): H 7.901 7.901 7.934 -0.033 RESID 55 (T): N 120.237 120.237 116.918 3.319 RESID 55 (T): HA 3.696 3.696 4.069 -0.373 RESID 55 (T): CA 67.340 67.340 66.565 0.775 RESID 55 (T): CB 68.151 68.151 68.408 -0.257 RESID 55 (T): H 8.262 8.262 7.690 0.572 RESID 56 (I): N 123.953 123.953 121.904 2.049 RESID 56 (I): HA 3.843 3.843 3.645 0.198 RESID 56 (I): CA 65.894 65.894 65.928 -0.034 RESID 56 (I): CB 38.133 38.133 37.527 0.606 RESID 56 (I): H 8.930 8.930 7.743 1.187 RESID 57 (E): CB 29.581 29.581 29.410 0.171 RESID 58 (A): HA 4.031 4.031 4.170 -0.139 RESID 58 (A): C 179.875 179.875 179.371 0.504 RESID 58 (A): CA 55.266 55.266 54.728 0.538 RESID 58 (A): CB 17.985 17.985 18.376 -0.391 RESID 58 (A): H 7.764 7.764 8.342 -0.578 RESID 59 (F): N 121.988 121.988 120.062 1.926 RESID 59 (F): HA 4.226 4.226 4.157 0.069 RESID 59 (F): CA 61.439 61.439 61.581 -0.142 RESID 59 (F): CB 39.363 39.363 39.401 -0.039 RESID 59 (F): H 8.159 8.159 8.591 -0.432 RESID 60 (K): HA 3.541 3.541 3.977 -0.436 RESID 60 (K): C 179.438 179.438 178.805 0.633 RESID 60 (K): CA 60.136 60.136 59.732 0.404 RESID 60 (K): CB 32.058 32.058 32.396 -0.338 RESID 61 (K): N 119.262 119.262 117.585 1.677 RESID 61 (K): HA 3.945 3.945 4.217 -0.272 RESID 61 (K): C 178.730 178.730 178.015 0.715 RESID 61 (K): CA 59.042 59.042 57.337 1.705 RESID 61 (K): CB 32.642 32.642 32.181 0.461 RESID 61 (K): H 7.832 7.832 7.827 0.005 RESID 62 (E): N 120.790 120.790 119.959 0.831 RESID 62 (E): HA 3.935 3.935 3.932 0.003 RESID 62 (E): C 178.424 178.424 178.076 0.348 RESID 62 (E): CA 58.714 58.714 58.882 -0.168 RESID 62 (E): CB 29.230 29.230 28.820 0.410 RESID 62 (E): H 7.982 7.982 7.769 0.213 RESID 63 (I): N 118.463 118.463 112.528 5.935 RESID 63 (I): HA 3.689 3.689 3.911 -0.222 RESID 63 (I): C 177.555 177.555 177.381 0.174 RESID 63 (I): CA 61.499 61.499 62.537 -1.038 RESID 63 (I): CB 36.524 36.524 38.293 -1.769 RESID 63 (I): H 7.732 7.732 7.167 0.565 RESID 64 (G): N 107.973 107.973 109.648 -1.675 RESID 64 (G): C 175.271 175.271 174.908 0.363 RESID 64 (G): CA 45.902 45.902 46.260 -0.358 RESID 64 (G): H 7.661 7.661 8.171 -0.510 RESID 65 (G): N 108.464 108.464 106.967 1.497 RESID 65 (G): C 174.800 174.800 175.338 -0.538 RESID 65 (G): CA 45.646 45.646 45.370 0.276 RESID 65 (G): H 7.808 7.808 7.860 -0.052 RESID 66 (E): N 121.162 121.162 121.060 0.102 RESID 66 (E): HA 4.105 4.105 4.055 0.050 RESID 66 (E): C 177.230 177.230 178.589 -1.359 RESID 66 (E): CA 57.224 57.224 59.405 -2.181 RESID 66 (E): CB 29.992 29.992 29.720 0.272 RESID 66 (E): H 8.203 8.203 7.889 0.314 RESID 67 (S): N 116.468 116.468 115.370 1.098 RESID 67 (S): HA 4.249 4.249 4.186 0.063 RESID 67 (S): C 174.640 174.640 176.547 -1.907 RESID 67 (S): CA 58.930 58.930 61.760 -2.830 RESID 67 (S): CB 63.912 63.912 62.785 1.127 RESID 67 (S): H 8.206 8.206 8.503 -0.297 RESID 68 (E): N 122.400 122.400 120.363 2.037 RESID 68 (E): HA 4.153 4.153 4.009 0.144 RESID 68 (E): C 176.349 176.349 177.656 -1.307 RESID 68 (E): CA 56.823 56.823 58.741 -1.918 RESID 68 (E): CB 29.981 29.981 29.293 0.688 RESID 68 (E): H 8.168 8.168 8.447 -0.279 RESID 69 (A): N 124.342 124.342 120.405 3.937 RESID 69 (A): HA 4.188 4.188 4.153 0.035 RESID 69 (A): C 178.027 178.027 178.058 -0.031 RESID 69 (A): CA 52.558 52.558 53.704 -1.146 RESID 69 (A): CB 19.492 19.492 19.277 0.215 RESID 69 (A): H 7.939 7.939 7.483 0.456 RESID 70 (E): N 121.059 121.059 117.510 3.549 RESID 70 (E): HA 4.114 4.114 4.423 -0.309 RESID 70 (E): C 176.519 176.519 174.843 1.676 RESID 70 (E): CA 57.304 57.304 55.561 1.743 RESID 70 (E): CB 29.827 29.827 31.951 -2.124 RESID 70 (E): H 8.430 8.430 7.758 0.672 RESID 71 (D): N 120.274 120.274 121.584 -1.310 RESID 71 (D): HA 4.532 4.532 4.359 0.173 RESID 71 (D): C 176.369 176.369 177.066 -0.697 RESID 71 (D): CA 54.251 54.251 55.312 -1.062 RESID 71 (D): CB 40.840 40.840 39.648 1.192 RESID 71 (D): H 8.305 8.305 8.868 -0.563 RESID 72 (S): N 116.165 116.165 112.908 3.257 RESID 72 (S): HA 4.241 4.241 4.229 0.012 RESID 72 (S): C 174.567 174.567 175.873 -1.306 RESID 72 (S): CA 59.031 59.031 61.365 -2.334 RESID 72 (S): CB 64.040 64.040 63.247 0.793 RESID 72 (S): H 7.964 7.964 8.627 -0.663 RESID 73 (D): N 122.440 122.440 122.399 0.041 RESID 73 (D): HA 4.534 4.534 4.425 0.109 RESID 73 (D): C 176.882 176.882 178.208 -1.326 RESID 73 (D): CA 54.443 54.443 57.457 -3.014 RESID 73 (D): CB 41.336 41.336 39.746 1.590 RESID 73 (D): H 8.392 8.392 8.618 -0.226 RESID 74 (K): N 123.270 123.270 121.016 2.254 RESID 74 (K): HA 4.093 4.093 3.997 0.096 RESID 74 (K): C 177.608 177.608 178.360 -0.752 RESID 74 (K): CA 57.465 57.465 60.061 -2.596 RESID 74 (K): CB 32.146 32.146 32.311 -0.165 RESID 74 (K): H 8.317 8.317 8.243 0.074 RESID 75 (S): N 116.557 116.557 115.882 0.675 RESID 75 (S): HA 4.197 4.197 4.214 -0.017 RESID 75 (S): C 175.988 175.988 176.855 -0.867 RESID 75 (S): CA 60.434 60.434 61.747 -1.313 RESID 75 (S): CB 63.172 63.172 63.042 0.130 RESID 75 (S): H 8.387 8.387 7.940 0.447 RESID 76 (L): N 123.910 123.910 122.825 1.085 RESID 76 (L): HA 4.170 4.170 3.983 0.187 RESID 76 (L): C 178.083 178.083 179.127 -1.044 RESID 76 (L): CA 56.492 56.492 57.851 -1.359 RESID 76 (L): CB 41.697 41.697 41.646 0.051 RESID 76 (L): H 8.059 8.059 8.105 -0.046 RESID 77 (H): N 120.620 120.620 119.609 1.011 RESID 77 (H): HA 4.288 4.288 4.253 0.035 RESID 77 (H): C 177.667 177.667 177.714 -0.047 RESID 77 (H): CA 58.422 58.422 59.878 -1.456 RESID 77 (H): CB 30.264 30.264 29.805 0.459 RESID 77 (H): H 7.936 7.936 8.417 -0.481 RESID 78 (V): N 121.774 121.774 119.735 2.039 RESID 78 (V): HA 3.677 3.677 3.591 0.086 RESID 78 (V): CA 65.606 65.606 66.249 -0.643 RESID 78 (V): CB 31.864 31.864 31.368 0.496 RESID 78 (V): H 7.916 7.916 7.944 -0.028 RESID 79 (M): N 119.660 119.660 118.440 1.220 RESID 79 (M): HA 3.925 3.925 3.995 -0.070 RESID 79 (M): C 177.077 177.077 178.551 -1.474 RESID 79 (M): CA 58.862 58.862 59.731 -0.869 RESID 79 (M): CB 32.852 32.852 32.159 0.693 RESID 79 (M): H 8.149 8.149 8.172 -0.023 RESID 80 (N): N 117.337 117.337 117.771 -0.434 RESID 80 (N): HA 4.138 4.138 4.794 -0.656 RESID 80 (N): C 178.133 178.133 178.407 -0.274 RESID 80 (N): CA 57.039 57.039 56.415 0.624 RESID 80 (N): CB 38.996 38.996 38.420 0.576 RESID 80 (N): H 8.202 8.202 8.722 -0.520 RESID 81 (T): N 115.517 115.517 118.082 -2.565 RESID 81 (T): HA 3.896 3.896 4.010 -0.114 RESID 81 (T): C 175.186 175.186 176.280 -1.094 RESID 81 (T): CA 66.221 66.221 66.681 -0.460 RESID 81 (T): CB 69.087 69.087 68.590 0.497 RESID 81 (T): H 7.944 7.944 8.072 -0.128 RESID 82 (L): N 119.074 119.074 120.354 -1.280 RESID 82 (L): HA 3.981 3.981 4.081 -0.100 RESID 82 (L): C 177.583 177.583 178.256 -0.673 RESID 82 (L): CA 56.540 56.540 57.254 -0.714 RESID 82 (L): CB 41.793 41.793 41.783 0.010 RESID 82 (L): H 7.547 7.547 7.820 -0.273 RESID 83 (I): N 118.085 118.085 115.973 2.112 RESID 83 (I): HA 3.843 3.843 3.532 0.311 RESID 83 (I): C 176.413 176.413 177.414 -1.001 RESID 83 (I): CA 62.727 62.727 63.916 -1.189 RESID 83 (I): CB 37.698 37.698 38.145 -0.447 RESID 83 (I): H 7.409 7.409 7.695 -0.286 RESID 84 (H): N 116.152 116.152 115.665 0.487 RESID 84 (H): HA 4.595 4.595 4.360 0.235 RESID 84 (H): C 175.707 175.707 175.544 0.163 RESID 84 (H): CA 58.628 58.628 58.380 0.248 RESID 84 (H): CB 31.403 31.403 30.488 0.915 RESID 84 (H): H 7.194 7.194 7.872 -0.678 RESID 85 (D): N 122.322 122.322 119.394 2.928 RESID 85 (D): HA 4.534 4.534 4.728 -0.194 RESID 85 (D): C 175.580 175.580 176.602 -1.022 RESID 85 (D): CA 53.345 53.345 53.179 0.166 RESID 85 (D): CB 41.118 41.118 41.538 -0.421 RESID 85 (D): H 8.505 8.505 7.747 0.758 RESID 86 (Q): N 122.783 122.783 127.442 -4.659 RESID 86 (Q): HA 3.963 3.963 4.106 -0.143 RESID 86 (Q): C 178.581 178.581 177.856 0.725 RESID 86 (Q): CA 57.954 57.954 58.648 -0.694 RESID 86 (Q): CB 28.894 28.894 29.040 -0.146 RESID 86 (Q): H 8.803 8.803 8.858 -0.055 RESID 87 (E): N 121.794 121.794 119.322 2.472 RESID 87 (E): HA 4.013 4.013 3.943 0.070 RESID 87 (E): C 178.290 178.290 178.798 -0.508 RESID 87 (E): CA 59.038 59.038 59.943 -0.905 RESID 87 (E): CB 28.980 28.980 29.208 -0.228 RESID 87 (E): H 8.072 8.072 8.306 -0.234 RESID 88 (K): N 119.345 119.345 118.146 1.199 RESID 88 (K): HA 3.755 3.755 4.108 -0.353 RESID 88 (K): C 180.040 180.040 178.782 1.258 RESID 88 (K): CA 59.411 59.411 58.680 0.731 RESID 88 (K): CB 32.007 32.007 31.646 0.361 RESID 88 (K): H 7.588 7.588 7.821 -0.233 RESID 89 (A): N 123.933 123.933 122.489 1.444 RESID 89 (A): HA 3.739 3.739 4.145 -0.406 RESID 89 (A): C 177.457 177.457 179.483 -2.026 RESID 89 (A): CA 55.970 55.970 55.240 0.730 RESID 89 (A): CB 18.656 18.656 18.236 0.420 RESID 89 (A): H 8.500 8.500 7.726 0.774 RESID 90 (K): N 119.244 119.244 120.083 -0.839 RESID 90 (K): HA 4.044 4.044 3.936 0.108 RESID 90 (K): C 177.774 177.774 178.246 -0.472 RESID 90 (K): CA 59.078 59.078 59.568 -0.490 RESID 90 (K): CB 30.241 30.241 32.483 -2.242 RESID 90 (K): H 6.845 6.845 8.008 -1.163 RESID 91 (I): N 117.718 117.718 119.844 -2.126 RESID 91 (I): HA 3.398 3.398 3.684 -0.286 RESID 91 (I): C 177.670 177.670 176.976 0.694 RESID 91 (I): CA 63.998 63.998 63.947 0.051 RESID 91 (I): CB 37.801 37.801 36.904 0.897 RESID 91 (I): H 7.293 7.293 7.775 -0.482 RESID 92 (Y): N 121.868 121.868 122.072 -0.204 RESID 92 (Y): HA 4.123 4.123 4.073 0.050 RESID 92 (Y): C 178.781 178.781 177.775 1.006 RESID 92 (Y): CA 61.642 61.642 62.507 -0.865 RESID 92 (Y): CB 39.221 39.221 38.605 0.616 RESID 92 (Y): H 8.016 8.016 7.770 0.246 RESID 93 (M): N 118.984 118.984 118.297 0.687 RESID 93 (M): HA 3.952 3.952 4.047 -0.095 RESID 93 (M): C 179.925 179.925 178.261 1.664 RESID 93 (M): CA 57.589 57.589 59.338 -1.749 RESID 93 (M): CB 30.752 30.752 32.730 -1.978 RESID 93 (M): H 8.464 8.464 8.366 0.098 RESID 94 (L): N 125.441 125.441 121.967 3.474 RESID 94 (L): HA 3.870 3.870 4.052 -0.182 RESID 94 (L): C 177.937 177.937 178.576 -0.639 RESID 94 (L): CA 58.761 58.761 58.142 0.619 RESID 94 (L): CB 41.762 41.762 41.617 0.145 RESID 94 (L): H 8.927 8.927 8.869 0.058 RESID 95 (N): N 119.066 119.066 117.556 1.510 RESID 95 (N): HA 4.262 4.262 4.374 -0.112 RESID 95 (N): CA 56.273 56.273 56.076 0.197 RESID 95 (N): CB 37.605 37.605 38.089 -0.484 RESID 95 (N): H 8.691 8.691 8.313 0.378 RESID 96 (F): HA 4.665 4.665 4.264 0.401 RESID 96 (F): CA 62.071 62.071 61.572 0.499 RESID 96 (F): H 8.317 8.317 8.015 0.302 RESID 97 (T): N 118.178 118.178 115.654 2.524 RESID 97 (T): HA 3.338 3.338 3.928 -0.590 RESID 97 (T): C 176.074 176.074 176.731 -0.657 RESID 97 (T): CA 67.986 67.986 66.282 1.704 RESID 97 (T): H 8.214 8.214 8.894 -0.680 RESID 98 (M): N 120.097 120.097 121.622 -1.525 RESID 98 (M): HA 4.403 4.403 4.125 0.278 RESID 98 (M): C 178.696 178.696 178.014 0.682 RESID 98 (M): CA 57.029 57.029 59.181 -2.152 RESID 98 (M): CB 29.898 29.898 32.471 -2.573 RESID 98 (M): H 8.885 8.885 8.357 0.528 RESID 99 (S): N 114.959 114.959 115.671 -0.712 RESID 99 (S): HA 4.199 4.199 4.110 0.089 RESID 99 (S): C 176.565 176.565 176.699 -0.134 RESID 99 (S): CA 61.965 61.965 61.266 0.699 RESID 99 (S): CB 62.565 62.565 63.186 -0.621 RESID 99 (S): H 7.515 7.515 7.848 -0.333 RESID 100 (L): N 125.380 125.380 123.609 1.771 RESID 100 (L): HA 3.776 3.776 3.868 -0.092 RESID 100 (L): C 177.689 177.689 178.033 -0.344 RESID 100 (L): CA 58.057 58.057 57.229 0.828 RESID 100 (L): CB 41.550 41.550 41.520 0.030 RESID 100 (L): H 7.400 7.400 8.413 -1.013 RESID 101 (Y): N 120.597 120.597 119.574 1.023 RESID 101 (Y): HA 4.116 4.116 4.002 0.114 RESID 101 (Y): C 176.825 176.825 177.420 -0.595 RESID 101 (Y): CA 61.888 61.888 62.063 -0.175 RESID 101 (Y): CB 38.993 38.993 38.298 0.695 RESID 101 (Y): H 8.880 8.880 8.649 0.231 RESID 102 (N): N 116.869 116.869 116.887 -0.018 RESID 102 (N): HA 4.166 4.166 4.209 -0.043 RESID 102 (N): C 179.089 179.089 177.331 1.758 RESID 102 (N): CA 56.212 56.212 56.069 0.143 RESID 102 (N): CB 37.734 37.734 38.063 -0.329 RESID 102 (N): H 8.543 8.543 7.968 0.575 RESID 103 (E): N 121.259 121.259 120.148 1.111 RESID 103 (E): HA 3.986 3.986 3.887 0.099 RESID 103 (E): C 179.968 179.968 178.755 1.213 RESID 103 (E): CA 59.517 59.517 59.612 -0.095 RESID 103 (E): CB 29.550 29.550 29.539 0.011 RESID 103 (E): H 7.872 7.872 7.880 -0.008 RESID 104 (K): N 120.268 120.268 118.923 1.345 RESID 104 (K): HA 4.046 4.046 4.147 -0.101 RESID 104 (K): C 178.355 178.355 179.018 -0.663 RESID 104 (K): CA 56.735 56.735 59.197 -2.462 RESID 104 (K): CB 29.113 29.113 32.266 -3.153 RESID 104 (K): H 8.384 8.384 7.463 0.921 RESID 105 (L): N 121.622 121.622 119.240 2.382 RESID 105 (L): HA 3.741 3.741 3.700 0.041 RESID 105 (L): C 180.552 180.552 178.560 1.992 RESID 105 (L): CA 58.172 58.172 58.157 0.015 RESID 105 (L): CB 41.030 41.030 41.276 -0.246 RESID 105 (L): H 8.400 8.400 7.505 0.895 RESID 106 (K): N 119.498 119.498 118.571 0.927 RESID 106 (K): HA 3.914 3.914 3.799 0.115 RESID 106 (K): C 178.419 178.419 179.031 -0.612 RESID 106 (K): CA 59.383 59.383 59.824 -0.441 RESID 106 (K): CB 31.808 31.808 31.963 -0.155 RESID 106 (K): H 7.067 7.067 7.639 -0.572 RESID 107 (Q): N 121.405 121.405 118.829 2.576 RESID 107 (Q): HA 3.851 3.851 3.933 -0.082 RESID 107 (Q): C 177.935 177.935 178.898 -0.963 RESID 107 (Q): CA 58.481 58.481 58.671 -0.190 RESID 107 (Q): CB 26.798 26.798 28.485 -1.687 RESID 107 (Q): H 7.460 7.460 7.637 -0.177 RESID 108 (L): N 119.561 119.561 118.643 0.918 RESID 108 (L): HA 3.801 3.801 3.524 0.277 RESID 108 (L): C 179.195 179.195 177.962 1.233 RESID 108 (L): CA 58.393 58.393 57.149 1.244 RESID 108 (L): CB 41.266 41.266 41.597 -0.331 RESID 108 (L): H 8.208 8.208 7.567 0.641 RESID 109 (K): N 118.535 118.535 116.859 1.676 RESID 109 (K): HA 4.252 4.252 4.107 0.145 RESID 109 (K): C 177.726 177.726 177.990 -0.264 RESID 109 (K): CA 58.730 58.730 58.611 0.119 RESID 109 (K): CB 32.410 32.410 32.813 -0.403 RESID 109 (K): H 7.168 7.168 7.444 -0.276 RESID 110 (D): N 117.463 117.463 116.654 0.809 RESID 110 (D): HA 4.605 4.605 4.650 -0.045 RESID 110 (D): C 177.360 177.360 176.578 0.782 RESID 110 (D): CA 55.896 55.896 54.780 1.116 RESID 110 (D): CB 42.577 42.577 41.817 0.760 RESID 110 (D): H 7.861 7.861 8.302 -0.441 RESID 111 (G): N 113.059 113.059 108.407 4.652 RESID 111 (G): CA 42.052 42.052 42.702 -0.650 RESID 111 (G): H 8.479 8.479 7.741 0.738 RESID 112 (P): HA 4.463 4.463 4.168 0.295 RESID 112 (P): C 175.090 175.090 175.687 -0.597 RESID 112 (P): CA 61.364 61.364 62.164 -0.800 RESID 112 (P): CB 34.850 34.850 32.883 1.966 RESID 113 (W): N 123.164 123.164 121.692 1.472 RESID 113 (W): HA 4.710 4.710 4.681 0.029 RESID 113 (W): C 174.605 174.605 175.216 -0.611 RESID 113 (W): CA 57.905 57.905 57.392 0.513 RESID 113 (W): CB 27.293 27.293 30.368 -3.075 RESID 113 (W): H 8.687 8.687 8.597 0.090 RESID 114 (D): N 121.356 121.356 121.768 -0.412 RESID 114 (D): HA 4.861 4.861 4.957 -0.096 RESID 114 (D): CA 52.249 52.249 52.901 -0.652 RESID 114 (D): CB 43.141 43.141 44.220 -1.079 RESID 114 (D): H 6.985 6.985 8.279 -1.294 RESID 115 (V): N 118.649 118.649 118.683 -0.034 RESID 115 (V): HA 3.842 3.842 3.860 -0.018 RESID 115 (V): C 177.739 177.739 177.459 0.280 RESID 115 (V): CA 65.569 65.569 65.747 -0.178 RESID 115 (V): CB 31.677 31.677 32.128 -0.451 RESID 115 (V): H 8.206 8.206 8.362 -0.156 RESID 116 (M): N 120.401 120.401 118.321 2.080 RESID 116 (M): HA 4.303 4.303 4.192 0.111 RESID 116 (M): C 179.269 179.269 178.091 1.178 RESID 116 (M): CA 57.634 57.634 59.152 -1.518 RESID 116 (M): CB 30.414 30.414 31.792 -1.378 RESID 116 (M): H 7.642 7.642 8.104 -0.462 RESID 117 (L): N 125.503 125.503 119.321 6.182 RESID 117 (L): HA 4.245 4.245 4.015 0.230 RESID 117 (L): C 178.445 178.445 179.396 -0.951 RESID 117 (L): CA 58.200 58.200 57.397 0.803 RESID 117 (L): CB 40.089 40.089 41.115 -1.026 RESID 117 (L): H 8.157 8.157 7.585 0.572 RESID 118 (K): N 119.052 119.052 119.272 -0.220 RESID 118 (K): HA 3.805 3.805 3.944 -0.139 RESID 118 (K): C 178.251 178.251 179.291 -1.040 RESID 118 (K): CA 60.526 60.526 60.308 0.218 RESID 118 (K): CB 32.128 32.128 32.236 -0.108 RESID 118 (K): H 7.400 7.400 7.553 -0.153 RESID 119 (R): N 117.999 117.999 118.979 -0.980 RESID 119 (R): HA 4.220 4.220 4.291 -0.071 RESID 119 (R): C 180.441 180.441 179.057 1.384 RESID 119 (R): CA 59.817 59.817 59.605 0.212 RESID 119 (R): CB 30.085 30.085 30.301 -0.216 RESID 119 (R): H 8.265 8.265 8.013 0.252 RESID 120 (S): N 118.073 118.073 115.504 2.569 RESID 120 (S): HA 4.182 4.182 4.307 -0.125 RESID 120 (S): C 176.215 176.215 176.670 -0.455 RESID 120 (S): CA 62.817 62.817 61.696 1.121 RESID 120 (S): CB 63.550 63.550 63.145 0.405 RESID 120 (S): H 8.633 8.633 7.922 0.711 RESID 121 (L): N 125.029 125.029 123.739 1.290 RESID 121 (L): HA 4.219 4.219 4.081 0.138 RESID 121 (L): C 179.679 179.679 177.795 1.884 RESID 121 (L): CA 58.849 58.849 58.253 0.596 RESID 121 (L): CB 40.774 40.774 41.630 -0.856 RESID 121 (L): H 8.313 8.313 8.083 0.230 RESID 122 (W): N 120.217 120.217 119.418 0.799 RESID 122 (W): HA 4.340 4.340 4.349 -0.009 RESID 122 (W): C 177.527 177.527 178.695 -1.168 RESID 122 (W): CA 61.758 61.758 61.699 0.059 RESID 122 (W): CB 29.648 29.648 28.920 0.728 RESID 122 (W): H 7.928 7.928 7.870 0.058 RESID 123 (C): N 119.669 119.669 118.518 1.151 RESID 123 (C): HA 4.207 4.207 4.208 -0.001 RESID 123 (C): C 177.057 177.057 177.152 -0.095 RESID 123 (C): CA 62.600 62.600 64.185 -1.585 RESID 123 (C): CB 25.899 25.899 27.054 -1.155 RESID 123 (C): H 8.273 8.273 8.256 0.017 RESID 124 (C): N 116.898 116.898 119.831 -2.933 RESID 124 (C): HA 3.848 3.848 4.218 -0.370 RESID 124 (C): C 175.759 175.759 176.724 -0.965 RESID 124 (C): CA 65.653 65.653 63.760 1.893 RESID 124 (C): CB 27.517 27.517 27.087 0.430 RESID 124 (C): H 8.122 8.122 7.953 0.169 RESID 125 (I): N 120.498 120.498 120.676 -0.178 RESID 125 (I): HA 3.588 3.588 3.657 -0.069 RESID 125 (I): C 179.337 179.337 177.471 1.866 RESID 125 (I): CA 67.594 67.594 65.882 1.712 RESID 125 (I): CB 37.679 37.679 37.486 0.193 RESID 125 (I): H 8.092 8.092 8.190 -0.098 RESID 126 (D): N 125.084 125.084 120.823 4.261 RESID 126 (D): HA 4.617 4.617 4.425 0.192 RESID 126 (D): C 178.299 178.299 179.101 -0.802 RESID 126 (D): CA 59.004 59.004 57.600 1.404 RESID 126 (D): CB 40.296 40.296 40.178 0.118 RESID 126 (D): H 9.049 9.049 8.209 0.840 RESID 127 (L): N 122.591 122.591 120.285 2.306 RESID 127 (L): HA 3.867 3.867 3.970 -0.103 RESID 127 (L): C 179.655 179.655 178.985 0.670 RESID 127 (L): CA 58.661 58.661 58.143 0.518 RESID 127 (L): CB 42.194 42.194 41.875 0.319 RESID 127 (L): H 8.888 8.888 7.780 1.108 RESID 128 (F): N 117.498 117.498 119.941 -2.443 RESID 128 (F): HA 4.322 4.322 4.140 0.182 RESID 128 (F): C 178.533 178.533 177.424 1.109 RESID 128 (F): CA 60.932 60.932 61.916 -0.984 RESID 128 (F): CB 39.053 39.053 39.545 -0.492 RESID 128 (F): H 8.947 8.947 8.134 0.813 RESID 129 (S): N 115.398 115.398 116.300 -0.902 RESID 129 (S): HA 4.046 4.046 4.115 -0.069 RESID 129 (S): C 175.168 175.168 176.509 -1.341 RESID 129 (S): CA 63.015 63.015 62.391 0.624 RESID 129 (S): H 8.578 8.578 9.002 -0.424 RESID 130 (C): N 125.556 125.556 120.691 4.865 RESID 130 (C): HA 4.109 4.109 4.261 -0.152 RESID 130 (C): C 175.294 175.294 176.852 -1.558 RESID 130 (C): CA 61.438 61.438 64.015 -2.577 RESID 130 (C): CB 27.050 27.050 26.643 0.407 RESID 130 (C): H 8.289 8.289 8.467 -0.178 RESID 131 (I): N 120.232 120.232 121.327 -1.095 RESID 131 (I): HA 4.033 4.033 3.974 0.059 RESID 131 (I): C 177.297 177.297 178.726 -1.429 RESID 131 (I): CA 64.652 64.652 65.564 -0.912 RESID 131 (I): CB 39.102 39.102 37.828 1.274 RESID 131 (I): H 7.943 7.943 7.786 0.157 RESID 132 (L): N 116.422 116.422 120.657 -4.235 RESID 132 (L): HA 3.845 3.845 3.870 -0.025 RESID 132 (L): C 177.816 177.816 178.489 -0.673 RESID 132 (L): CA 57.078 57.078 57.870 -0.792 RESID 132 (L): CB 42.213 42.213 41.609 0.604 RESID 132 (L): H 7.846 7.846 8.257 -0.411 RESID 133 (H): N 116.929 116.929 118.615 -1.686 RESID 133 (H): HA 4.139 4.139 4.186 -0.047 RESID 133 (H): C 178.669 178.669 177.457 1.212 RESID 133 (H): CA 59.736 59.736 59.898 -0.162 RESID 133 (H): CB 33.152 33.152 30.213 2.939 RESID 133 (H): H 7.822 7.822 8.223 -0.401 RESID 134 (L): N 116.898 116.898 119.778 -2.880 RESID 134 (L): HA 3.733 3.733 4.019 -0.286 RESID 134 (L): C 179.402 179.402 178.631 0.771 RESID 134 (L): CA 57.227 57.227 57.759 -0.532 RESID 134 (L): CB 39.539 39.539 42.145 -2.606 RESID 134 (L): H 8.688 8.688 7.865 0.823 RESID 135 (W): N 115.602 115.602 117.625 -2.023 RESID 135 (W): HA 5.008 5.008 4.558 0.450 RESID 135 (W): C 175.022 175.022 177.925 -2.903 RESID 135 (W): CA 59.426 59.426 58.195 1.231 RESID 135 (W): CB 27.085 27.085 28.842 -1.757 RESID 135 (W): H 7.638 7.638 8.515 -0.877 RESID 136 (K): N 119.721 119.721 122.994 -3.273 RESID 136 (K): HA 3.816 3.816 3.996 -0.180 RESID 136 (K): C 178.279 178.279 178.336 -0.057 RESID 136 (K): CA 60.193 60.193 59.200 0.993 RESID 136 (K): CB 33.057 33.057 31.669 1.388 RESID 136 (K): H 6.538 6.538 8.181 -1.643 RESID 137 (E): N 115.407 115.407 115.997 -0.590 RESID 137 (E): HA 4.167 4.167 4.143 0.024 RESID 137 (E): C 176.700 176.700 177.250 -0.550 RESID 137 (E): CA 57.850 57.850 58.509 -0.659 RESID 137 (E): CB 29.160 29.160 29.093 0.067 RESID 137 (E): H 8.596 8.596 8.158 0.438 RESID 138 (N): N 116.669 116.669 116.463 0.206 RESID 138 (N): HA 4.906 4.906 4.824 0.082 RESID 138 (N): C 173.481 173.481 174.906 -1.425 RESID 138 (N): CA 52.814 52.814 53.935 -1.121 RESID 138 (N): CB 40.837 40.837 39.760 1.077 RESID 138 (N): H 8.343 8.343 8.203 0.140 RESID 139 (I): N 120.703 120.703 120.767 -0.064 RESID 139 (I): HA 4.344 4.344 4.244 0.100 RESID 139 (I): C 175.241 175.241 175.707 -0.466 RESID 139 (I): CA 60.792 60.792 58.962 1.830 RESID 139 (I): CB 40.274 40.274 38.513 1.761 RESID 139 (I): H 7.167 7.167 7.430 -0.263 RESID 140 (S): N 123.284 123.284 120.148 3.136 RESID 140 (S): HA 4.345 4.345 4.547 -0.202 RESID 140 (S): CA 58.095 58.095 57.271 0.824 RESID 140 (S): CB 65.370 65.370 64.521 0.849 RESID 140 (S): H 8.727 8.727 8.340 0.387 RESID 142 (T): N 113.868 113.868 115.384 -1.516 RESID 142 (T): HA 3.976 3.976 4.282 -0.306 RESID 142 (T): C 177.559 177.559 176.910 0.649 RESID 142 (T): CA 66.007 66.007 65.474 0.533 RESID 142 (T): CB 68.530 68.530 68.287 0.243 RESID 142 (T): H 8.243 8.243 8.131 0.112 RESID 143 (S): N 120.786 120.786 118.289 2.497 RESID 143 (S): C 175.844 175.844 176.657 -0.813 RESID 143 (S): CA 62.102 62.102 62.342 -0.240 RESID 143 (S): CB 63.086 63.086 62.693 0.393 RESID 143 (S): H 7.915 7.915 8.218 -0.303 RESID 144 (T): N 120.946 120.946 116.888 4.058 RESID 144 (T): HA 4.299 4.299 4.145 0.154 RESID 144 (T): C 175.874 175.874 176.125 -0.251 RESID 144 (T): CA 67.487 67.487 65.860 1.627 RESID 144 (T): CB 68.485 68.485 68.729 -0.244 RESID 144 (T): H 8.746 8.746 8.490 0.256 RESID 145 (N): N 120.069 120.069 119.714 0.355 RESID 145 (N): HA 4.308 4.308 4.378 -0.070 RESID 145 (N): C 177.917 177.917 177.702 0.215 RESID 145 (N): CA 56.337 56.337 56.721 -0.384 RESID 145 (N): CB 38.100 38.100 38.548 -0.448 RESID 145 (N): H 7.940 7.940 7.920 0.020 RESID 146 (S): N 116.905 116.905 116.756 0.149 RESID 146 (S): HA 3.936 3.936 4.116 -0.180 RESID 146 (S): C 176.963 176.963 176.498 0.465 RESID 146 (S): CA 61.997 61.997 62.438 -0.441 RESID 146 (S): CB 62.879 62.879 63.155 -0.276 RESID 146 (S): H 7.951 7.951 7.925 0.026 RESID 147 (L): N 123.253 123.253 121.992 1.261 RESID 147 (L): HA 3.875 3.875 3.892 -0.017 RESID 147 (L): C 178.726 178.726 178.892 -0.166 RESID 147 (L): CA 58.580 58.580 57.926 0.654 RESID 147 (L): CB 40.860 40.860 41.679 -0.819 RESID 147 (L): H 8.168 8.168 7.611 0.557 RESID 148 (Q): N 118.212 118.212 117.759 0.453 RESID 148 (Q): HA 3.817 3.817 3.920 -0.103 RESID 148 (Q): C 179.686 179.686 178.219 1.467 RESID 148 (Q): CA 59.243 59.243 59.166 0.077 RESID 148 (Q): CB 27.720 27.720 28.480 -0.760 RESID 148 (Q): H 8.295 8.295 8.927 -0.632 RESID 149 (K): N 120.770 120.770 120.290 0.480 RESID 149 (K): HA 3.901 3.901 3.958 -0.057 RESID 149 (K): C 178.006 178.006 178.536 -0.530 RESID 149 (K): CA 59.532 59.532 59.462 0.070 RESID 149 (K): CB 31.892 31.892 32.364 -0.472 RESID 149 (K): H 7.955 7.955 8.277 -0.322 RESID 150 (R): N 119.244 119.244 119.128 0.116 RESID 150 (R): HA 3.840 3.840 3.982 -0.142 RESID 150 (R): C 178.858 178.858 178.820 0.038 RESID 150 (R): CA 59.371 59.371 59.279 0.092 RESID 150 (R): CB 28.804 28.804 29.828 -1.024 RESID 150 (R): H 7.020 7.020 7.498 -0.478 RESID 151 (I): N 121.183 121.183 119.949 1.234 RESID 151 (I): HA 3.359 3.359 3.570 -0.210 RESID 151 (I): C 177.327 177.327 177.770 -0.443 RESID 151 (I): CA 67.196 67.196 64.877 2.319 RESID 151 (I): CB 38.272 38.272 37.568 0.704 RESID 151 (I): H 7.574 7.574 7.650 -0.076 RESID 152 (K): N 119.521 119.521 120.638 -1.117 RESID 152 (K): HA 3.773 3.773 3.824 -0.051 RESID 152 (K): C 178.016 178.016 178.341 -0.325 RESID 152 (K): CA 59.830 59.830 60.094 -0.264 RESID 152 (K): CB 31.581 31.581 32.321 -0.740 RESID 152 (K): H 7.629 7.629 8.053 -0.424 RESID 153 (Y): N 120.178 120.178 120.569 -0.391 RESID 153 (Y): HA 4.072 4.072 4.137 -0.065 RESID 153 (Y): C 178.195 178.195 177.823 0.372 RESID 153 (Y): CA 61.316 61.316 61.879 -0.563 RESID 153 (Y): CB 37.273 37.273 38.400 -1.127 RESID 153 (Y): H 8.407 8.407 7.856 0.551 RESID 154 (C): N 117.013 117.013 118.217 -1.204 RESID 154 (C): HA 4.072 4.072 4.166 -0.094 RESID 154 (C): C 176.827 176.827 177.020 -0.193 RESID 154 (C): CA 65.780 65.780 62.656 3.124 RESID 154 (C): CB 28.160 28.160 27.294 0.866 RESID 154 (C): H 8.291 8.291 7.871 0.420 RESID 155 (K): N 118.753 118.753 120.707 -1.954 RESID 155 (K): HA 3.671 3.671 3.826 -0.155 RESID 155 (K): C 179.904 179.904 179.047 0.857 RESID 155 (K): CA 60.484 60.484 59.514 0.970 RESID 155 (K): CB 31.943 31.943 32.153 -0.210 RESID 155 (K): H 7.934 7.934 8.077 -0.143 RESID 156 (I): N 123.873 123.873 120.991 2.882 RESID 156 (I): HA 3.584 3.584 3.591 -0.007 RESID 156 (I): C 179.501 179.501 177.702 1.799 RESID 156 (I): CA 65.240 65.240 65.709 -0.469 RESID 156 (I): CB 37.642 37.642 37.909 -0.267 RESID 156 (I): H 8.314 8.314 8.519 -0.205 RESID 157 (Y): N 121.132 121.132 119.849 1.283 RESID 157 (Y): HA 4.165 4.165 3.965 0.200 RESID 157 (Y): C 178.558 178.558 177.488 1.070 RESID 157 (Y): CA 62.110 62.110 61.969 0.141 RESID 157 (Y): H 8.442 8.442 7.559 0.883 RESID 158 (L): N 120.964 120.964 119.879 1.085 RESID 158 (L): HA 3.912 3.912 3.843 0.069 RESID 158 (L): C 180.130 180.130 178.619 1.511 RESID 158 (L): CA 58.686 58.686 57.676 1.010 RESID 158 (L): CB 41.730 41.730 41.669 0.061 RESID 158 (L): H 8.469 8.469 7.880 0.589 RESID 159 (S): N 116.653 116.653 115.155 1.498 RESID 159 (S): HA 4.246 4.246 4.010 0.236 RESID 159 (S): CA 61.460 61.460 61.955 -0.495 RESID 159 (S): CB 62.849 62.849 62.863 -0.014 RESID 159 (S): H 7.758 7.758 8.414 -0.656 RESID 160 (K): CA 57.373 57.373 59.213 -1.840 RESID 160 (K): CB 29.832 29.832 31.997 -2.165 RESID 160 (K): H 8.425 8.425 7.359 1.066 RESID 161 (L): N 121.686 121.686 118.948 2.738 RESID 161 (L): HA 4.163 4.163 3.797 0.365 RESID 161 (L): C 180.224 180.224 179.139 1.085 RESID 161 (L): CA 57.584 57.584 57.343 0.241 RESID 161 (L): CB 41.462 41.462 41.539 -0.077 RESID 161 (L): H 8.323 8.323 7.483 0.840 RESID 162 (A): N 123.102 123.102 120.876 2.226 RESID 162 (A): HA 4.130 4.130 4.086 0.044 RESID 162 (A): C 179.487 179.487 179.127 0.360 RESID 162 (A): CA 54.744 54.744 54.672 0.072 RESID 162 (A): CB 18.403 18.403 18.507 -0.104 RESID 162 (A): H 7.978 7.978 7.580 0.398 RESID 163 (K): N 116.069 116.069 116.402 -0.333 RESID 163 (K): HA 4.223 4.223 4.265 -0.042 RESID 163 (K): C 176.987 176.987 176.563 0.424 RESID 163 (K): CA 56.606 56.606 56.304 0.302 RESID 163 (K): CB 33.206 33.206 32.706 0.500 RESID 163 (K): H 7.697 7.697 7.729 -0.032 RESID 164 (G): N 108.540 108.540 106.610 1.930 RESID 164 (G): C 174.721 174.721 174.302 0.419 RESID 164 (G): CA 45.791 45.791 44.963 0.828 RESID 164 (G): H 7.772 7.772 7.416 0.356 RESID 165 (E): N 119.886 119.886 120.081 -0.195 RESID 165 (E): HA 4.050 4.050 4.389 -0.339 RESID 165 (E): C 176.027 176.027 174.895 1.132 RESID 165 (E): CA 56.853 56.853 54.973 1.880 RESID 165 (E): CB 30.338 30.338 31.163 -0.825 RESID 165 (E): H 8.065 8.065 7.976 0.089 RESID 166 (I): N 117.926 117.926 120.286 -2.360 RESID 166 (I): HA 3.902 3.902 3.869 0.033 RESID 166 (I): C 174.138 174.138 176.705 -2.567 RESID 166 (I): CA 60.455 60.455 58.533 1.922 RESID 166 (I): CB 40.202 40.202 39.500 0.702 RESID 166 (I): H 7.282 7.282 8.106 -0.824 N HA C CA CB H RESID 3 (S): 0.965 0.101 0.358 -1.390 -0.148 -0.769 RESID 4 (N): 2.671 -0.049 -0.674 -0.361 0.077 -0.184 RESID 5 (A): -0.951 -0.451 -0.503 0.837 -0.787 0.988 RESID 6 (A): -3.871 -0.211 1.049 0.254 -0.108 0.042 RESID 7 (R): 1.935 -0.200 0.478 0.450 -0.742 -0.489 RESID 8 (V): 3.125 -0.610 -0.575 1.120 -0.003 0.289 RESID 9 (V): -0.912 -0.443 -0.342 1.719 1.021 0.417 RESID 10 (A): 0.967 -0.111 1.210 -0.180 -0.459 -0.028 RESID 11 (T): 4.938 -0.127 -0.717 0.968 -0.184 0.474 RESID 12 (A): -0.033 -0.157 -0.194 0.380 0.849 0.162 RESID 13 (K): -0.282 ----- 1.082 -1.165 -0.730 0.092 RESID 14 (D): 1.676 -0.011 0.980 0.663 -0.328 0.032 RESID 15 (F): 1.358 0.154 0.381 0.490 -1.235 -0.433 RESID 16 (D): 2.021 -0.469 0.596 0.922 0.832 0.325 RESID 17 (K): -1.085 -0.053 0.489 0.050 0.014 0.074 RESID 18 (V): -6.209 0.413 -0.301 -2.023 -0.580 -0.228 RESID 19 (G): 2.543 ----- -0.059 0.179 ----- -0.001 RESID 20 (L): 2.526 -0.389 0.745 -0.421 0.035 -0.162 RESID 21 (G): -2.093 ----- 0.000 -0.361 ----- 0.095 RESID 22 (I): -1.036 0.056 -1.325 -2.032 -1.264 0.551 RESID 23 (I): 0.636 0.035 0.408 1.202 0.476 -0.792 RESID 24 (G): -4.579 ----- -0.604 0.689 ----- -0.353 RESID 25 (Y): 0.919 -0.083 -0.491 -0.221 0.056 -0.278 RESID 26 (Y): -2.986 -0.025 1.287 2.250 -1.210 -0.256 RESID 27 (L): 1.482 0.322 ----- 0.390 1.838 0.477 RESID 28 (Q): -0.748 -0.255 -0.914 -0.041 1.339 0.099 RESID 29 (L): 2.716 0.235 ----- 1.094 0.767 0.650 RESID 30 (Y): -0.871 ----- -1.459 -1.726 0.790 0.579 RESID 31 (A): -0.763 -0.490 0.098 0.249 -0.259 0.114 RESID 32 (V): -1.686 -0.278 ----- 1.907 -0.684 0.468 RESID 33 (E): -0.893 0.197 0.800 0.619 ----- -0.225 RESID 34 (L): -1.039 -0.252 1.376 0.026 -0.231 0.608 RESID 35 (I): 2.642 -0.130 1.152 0.716 0.808 0.669 RESID 36 (L): -1.326 -0.096 -0.367 -0.624 -2.035 0.649 RESID 37 (S): 2.191 -0.256 -1.193 0.894 0.130 -0.253 RESID 38 (E): 0.366 0.064 -0.064 -0.290 -0.506 -0.449 RESID 39 (E): 3.667 -0.140 0.860 1.504 -0.258 0.122 RESID 40 (D): -1.212 0.068 -0.820 -1.825 -0.767 -0.081 RESID 41 (R): -1.916 -0.249 -0.478 0.152 -0.828 -0.661 RESID 42 (S): 3.642 -0.567 ----- -1.561 1.261 0.215 RESID 43 (Q): ----- -0.036 0.972 0.573 -0.549 ----- RESID 44 (E): 0.327 0.058 1.183 0.877 -0.742 1.110 RESID 45 (M): 3.154 0.160 2.703 -1.713 0.143 -0.022 RESID 46 (T): 4.148 0.184 ----- -0.362 0.833 0.887 RESID 47 (A): ----- -0.014 0.920 0.410 -0.413 0.240 RESID 48 (L): 2.904 0.252 -0.191 0.269 -0.717 0.115 RESID 49 (A): -1.592 -0.230 -0.846 0.310 -0.216 0.358 RESID 50 (T): -1.609 -0.007 -1.559 0.585 0.657 0.119 RESID 51 (E): 0.424 0.021 1.123 -0.068 0.022 0.224 RESID 52 (L): 1.716 0.063 ----- 0.355 0.307 0.780 RESID 53 (L): -0.448 ----- 1.347 ----- ----- 0.548 RESID 54 (D): 1.847 ----- 0.776 ----- ----- -0.033 RESID 55 (T): 3.319 -0.373 ----- 0.775 -0.257 0.572 RESID 56 (I): 2.049 0.198 ----- -0.034 0.606 1.187 RESID 57 (E): ----- ----- ----- ----- 0.171 ----- RESID 58 (A): ----- -0.139 0.504 0.538 -0.391 -0.578 RESID 59 (F): 1.926 0.069 ----- -0.142 -0.039 -0.432 RESID 60 (K): ----- -0.436 0.633 0.404 -0.338 ----- RESID 61 (K): 1.677 -0.272 0.715 1.705 0.461 0.005 RESID 62 (E): 0.831 0.003 0.348 -0.168 0.410 0.213 RESID 63 (I): 5.935 -0.222 0.174 -1.038 -1.769 0.565 RESID 64 (G): -1.675 ----- 0.363 -0.358 ----- -0.510 RESID 65 (G): 1.497 ----- -0.538 0.276 ----- -0.052 RESID 66 (E): 0.102 0.050 -1.359 -2.181 0.272 0.314 RESID 67 (S): 1.098 0.063 -1.907 -2.830 1.127 -0.297 RESID 68 (E): 2.037 0.144 -1.307 -1.918 0.688 -0.279 RESID 69 (A): 3.937 0.035 -0.031 -1.146 0.215 0.456 RESID 70 (E): 3.549 -0.309 1.676 1.743 -2.124 0.672 RESID 71 (D): -1.310 0.173 -0.697 -1.062 1.192 -0.563 RESID 72 (S): 3.257 0.012 -1.306 -2.334 0.793 -0.663 RESID 73 (D): 0.041 0.109 -1.326 -3.014 1.590 -0.226 RESID 74 (K): 2.254 0.096 -0.752 -2.596 -0.165 0.074 RESID 75 (S): 0.675 -0.017 -0.867 -1.313 0.130 0.447 RESID 76 (L): 1.085 0.187 -1.044 -1.359 0.051 -0.046 RESID 77 (H): 1.011 0.035 -0.047 -1.456 0.459 -0.481 RESID 78 (V): 2.039 0.086 ----- -0.643 0.496 -0.028 RESID 79 (M): 1.220 -0.070 -1.474 -0.869 0.693 -0.023 RESID 80 (N): -0.434 -0.656 -0.274 0.624 0.576 -0.520 RESID 81 (T): -2.565 -0.114 -1.094 -0.460 0.497 -0.128 RESID 82 (L): -1.280 -0.100 -0.673 -0.714 0.010 -0.273 RESID 83 (I): 2.112 0.311 -1.001 -1.189 -0.447 -0.286 RESID 84 (H): 0.487 0.235 0.163 0.248 0.915 -0.678 RESID 85 (D): 2.928 -0.194 -1.022 0.166 -0.421 0.758 RESID 86 (Q): -4.659 -0.143 0.725 -0.694 -0.146 -0.055 RESID 87 (E): 2.472 0.070 -0.508 -0.905 -0.228 -0.234 RESID 88 (K): 1.199 -0.353 1.258 0.731 0.361 -0.233 RESID 89 (A): 1.444 -0.406 -2.026 0.730 0.420 0.774 RESID 90 (K): -0.839 0.108 -0.472 -0.490 -2.242 -1.163 RESID 91 (I): -2.126 -0.286 0.694 0.051 0.897 -0.482 RESID 92 (Y): -0.204 0.050 1.006 -0.865 0.616 0.246 RESID 93 (M): 0.687 -0.095 1.664 -1.749 -1.978 0.098 RESID 94 (L): 3.474 -0.182 -0.639 0.619 0.145 0.058 RESID 95 (N): 1.510 -0.112 ----- 0.197 -0.484 0.378 RESID 96 (F): ----- 0.401 ----- 0.499 ----- 0.302 RESID 97 (T): 2.524 -0.590 -0.657 1.704 ----- -0.680 RESID 98 (M): -1.525 0.278 0.682 -2.152 -2.573 0.528 RESID 99 (S): -0.712 0.089 -0.134 0.699 -0.621 -0.333 RESID 100 (L): 1.771 -0.092 -0.344 0.828 0.030 -1.013 RESID 101 (Y): 1.023 0.114 -0.595 -0.175 0.695 0.231 RESID 102 (N): -0.018 -0.043 1.758 0.143 -0.329 0.575 RESID 103 (E): 1.111 0.099 1.213 -0.095 0.011 -0.008 RESID 104 (K): 1.345 -0.101 -0.663 -2.462 -3.153 0.921 RESID 105 (L): 2.382 0.041 1.992 0.015 -0.246 0.895 RESID 106 (K): 0.927 0.115 -0.612 -0.441 -0.155 -0.572 RESID 107 (Q): 2.576 -0.082 -0.963 -0.190 -1.687 -0.177 RESID 108 (L): 0.918 0.277 1.233 1.244 -0.331 0.641 RESID 109 (K): 1.676 0.145 -0.264 0.119 -0.403 -0.276 RESID 110 (D): 0.809 -0.045 0.782 1.116 0.760 -0.441 RESID 111 (G): 4.652 ----- ----- -0.650 ----- 0.738 RESID 112 (P): ----- 0.295 -0.597 -0.800 1.966 ----- RESID 113 (W): 1.472 0.029 -0.611 0.513 -3.075 0.090 RESID 114 (D): -0.412 -0.096 ----- -0.652 -1.079 -1.294 RESID 115 (V): -0.034 -0.018 0.280 -0.178 -0.451 -0.156 RESID 116 (M): 2.080 0.111 1.178 -1.518 -1.378 -0.462 RESID 117 (L): 6.182 0.230 -0.951 0.803 -1.026 0.572 RESID 118 (K): -0.220 -0.139 -1.040 0.218 -0.108 -0.153 RESID 119 (R): -0.980 -0.071 1.384 0.212 -0.216 0.252 RESID 120 (S): 2.569 -0.125 -0.455 1.121 0.405 0.711 RESID 121 (L): 1.290 0.138 1.884 0.596 -0.856 0.230 RESID 122 (W): 0.799 -0.009 -1.168 0.059 0.728 0.058 RESID 123 (C): 1.151 -0.001 -0.095 -1.585 -1.155 0.017 RESID 124 (C): -2.933 -0.370 -0.965 1.893 0.430 0.169 RESID 125 (I): -0.178 -0.069 1.866 1.712 0.193 -0.098 RESID 126 (D): 4.261 0.192 -0.802 1.404 0.118 0.840 RESID 127 (L): 2.306 -0.103 0.670 0.518 0.319 1.108 RESID 128 (F): -2.443 0.182 1.109 -0.984 -0.492 0.813 RESID 129 (S): -0.902 -0.069 -1.341 0.624 ----- -0.424 RESID 130 (C): 4.865 -0.152 -1.558 -2.577 0.407 -0.178 RESID 131 (I): -1.095 0.059 -1.429 -0.912 1.274 0.157 RESID 132 (L): -4.235 -0.025 -0.673 -0.792 0.604 -0.411 RESID 133 (H): -1.686 -0.047 1.212 -0.162 2.939 -0.401 RESID 134 (L): -2.880 -0.286 0.771 -0.532 -2.606 0.823 RESID 135 (W): -2.023 0.450 -2.903 1.231 -1.757 -0.877 RESID 136 (K): -3.273 -0.180 -0.057 0.993 1.388 -1.643 RESID 137 (E): -0.590 0.024 -0.550 -0.659 0.067 0.438 RESID 138 (N): 0.206 0.082 -1.425 -1.121 1.077 0.140 RESID 139 (I): -0.064 0.100 -0.466 1.830 1.761 -0.263 RESID 140 (S): 3.136 -0.202 ----- 0.824 0.849 0.387 RESID 142 (T): -1.516 -0.306 0.649 0.533 0.243 0.112 RESID 143 (S): 2.497 ----- -0.813 -0.240 0.393 -0.303 RESID 144 (T): 4.058 0.154 -0.251 1.627 -0.244 0.256 RESID 145 (N): 0.355 -0.070 0.215 -0.384 -0.448 0.020 RESID 146 (S): 0.149 -0.180 0.465 -0.441 -0.276 0.026 RESID 147 (L): 1.261 -0.017 -0.166 0.654 -0.819 0.557 RESID 148 (Q): 0.453 -0.103 1.467 0.077 -0.760 -0.632 RESID 149 (K): 0.480 -0.057 -0.530 0.070 -0.472 -0.322 RESID 150 (R): 0.116 -0.142 0.038 0.092 -1.024 -0.478 RESID 151 (I): 1.234 -0.210 -0.443 2.319 0.704 -0.076 RESID 152 (K): -1.117 -0.051 -0.325 -0.264 -0.740 -0.424 RESID 153 (Y): -0.391 -0.065 0.372 -0.563 -1.127 0.551 RESID 154 (C): -1.204 -0.094 -0.193 3.124 0.866 0.420 RESID 155 (K): -1.954 -0.155 0.857 0.970 -0.210 -0.143 RESID 156 (I): 2.882 -0.007 1.799 -0.469 -0.267 -0.205 RESID 157 (Y): 1.283 0.200 1.070 0.141 ----- 0.883 RESID 158 (L): 1.085 0.069 1.511 1.010 0.061 0.589 RESID 159 (S): 1.498 0.236 ----- -0.495 -0.014 -0.656 RESID 160 (K): ----- ----- ----- -1.840 -2.165 1.066 RESID 161 (L): 2.738 0.365 1.085 0.241 -0.077 0.840 RESID 162 (A): 2.226 0.044 0.360 0.072 -0.104 0.398 RESID 163 (K): -0.333 -0.042 0.424 0.302 0.500 -0.032 RESID 164 (G): 1.930 ----- 0.419 0.828 ----- 0.356 RESID 165 (E): -0.195 -0.339 1.132 1.880 -0.825 0.089 RESID 166 (I): -2.360 0.033 -2.567 1.922 0.702 -0.824 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 156 Average Difference: -0.651 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 150 Average Difference: 0.045 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 146 Average Difference: -0.013 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 161 Average Difference: 0.018 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 150 Average Difference: 0.101 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 160 Average Difference: -0.054 +/- 0.514 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 124.181 -1.370 RESID 2 (A): HA 4.023 4.023 4.077 -0.054 RESID 2 (A): C 179.915 179.915 179.259 0.656 RESID 2 (A): CA 55.117 55.117 55.523 -0.406 RESID 2 (A): CB 18.539 18.539 18.889 -0.350 RESID 2 (A): H 8.509 8.509 8.520 -0.011 RESID 3 (S): N 115.308 115.308 114.089 1.219 RESID 3 (S): HA 4.097 4.097 4.137 -0.040 RESID 3 (S): C 176.706 176.706 176.044 0.662 RESID 3 (S): CA 60.665 60.665 61.438 -0.773 RESID 3 (S): CB 62.710 62.710 62.400 0.310 RESID 3 (S): H 7.996 7.996 8.455 -0.459 RESID 4 (N): N 122.688 122.688 120.174 2.514 RESID 4 (N): HA 4.304 4.304 4.421 -0.117 RESID 4 (N): C 176.258 176.258 177.288 -1.030 RESID 4 (N): CA 55.701 55.701 56.101 -0.400 RESID 4 (N): CB 38.177 38.177 37.907 0.270 RESID 4 (N): H 8.075 8.075 8.285 -0.210 RESID 5 (A): N 121.900 121.900 121.843 0.057 RESID 5 (A): HA 3.575 3.575 4.137 -0.562 RESID 5 (A): C 178.475 178.475 179.403 -0.928 RESID 5 (A): CA 55.833 55.833 54.996 0.837 RESID 5 (A): CB 17.615 17.615 18.184 -0.569 RESID 5 (A): H 8.659 8.659 7.712 0.947 RESID 6 (A): N 117.768 117.768 121.727 -3.959 RESID 6 (A): HA 3.787 3.787 3.981 -0.194 RESID 6 (A): C 180.494 180.494 179.439 1.055 RESID 6 (A): CA 55.350 55.350 55.155 0.195 RESID 6 (A): CB 17.902 17.902 17.962 -0.060 RESID 6 (A): H 7.864 7.864 7.714 0.150 RESID 7 (R): N 121.173 121.173 119.118 2.055 RESID 7 (R): HA 3.903 3.903 4.088 -0.185 RESID 7 (R): C 179.189 179.189 178.636 0.553 RESID 7 (R): CA 59.312 59.312 58.930 0.382 RESID 7 (R): CB 29.222 29.222 30.123 -0.901 RESID 7 (R): H 7.514 7.514 8.031 -0.517 RESID 8 (V): N 122.979 122.979 119.996 2.983 RESID 8 (V): HA 3.253 3.253 3.718 -0.465 RESID 8 (V): C 177.821 177.821 178.052 -0.231 RESID 8 (V): CA 67.772 67.772 66.794 0.978 RESID 8 (V): CB 31.441 31.441 31.885 -0.444 RESID 8 (V): H 8.101 8.101 7.681 0.420 RESID 9 (V): N 119.801 119.801 120.118 -0.317 RESID 9 (V): HA 3.266 3.266 3.545 -0.279 RESID 9 (V): C 177.373 177.373 177.536 -0.163 RESID 9 (V): CA 67.484 67.484 67.021 0.463 RESID 9 (V): CB 31.625 31.625 31.354 0.271 RESID 9 (V): H 8.362 8.362 8.017 0.345 RESID 10 (A): N 122.360 122.360 121.587 0.773 RESID 10 (A): HA 3.936 3.936 4.024 -0.088 RESID 10 (A): C 180.762 180.762 179.516 1.246 RESID 10 (A): CA 55.444 55.444 55.425 0.019 RESID 10 (A): CB 17.737 17.737 18.126 -0.389 RESID 10 (A): H 7.776 7.776 7.758 0.018 RESID 11 (T): N 117.376 117.376 114.269 3.107 RESID 11 (T): HA 3.816 3.816 3.991 -0.175 RESID 11 (T): C 175.775 175.775 176.477 -0.702 RESID 11 (T): CA 66.509 66.509 66.274 0.235 RESID 11 (T): CB 68.588 68.588 68.845 -0.257 RESID 11 (T): H 8.180 8.180 7.898 0.282 RESID 12 (A): N 125.308 125.308 124.198 1.110 RESID 12 (A): HA 3.997 3.997 4.075 -0.078 RESID 12 (A): C 179.399 179.399 179.276 0.123 RESID 12 (A): CA 56.076 56.076 55.599 0.477 RESID 12 (A): CB 19.244 19.244 18.336 0.908 RESID 12 (A): H 8.671 8.671 8.519 0.152 RESID 13 (K): N 116.977 116.977 118.527 -1.550 RESID 13 (K): C 179.646 179.646 178.638 1.008 RESID 13 (K): CA 58.921 58.921 59.757 -0.836 RESID 13 (K): CB 31.443 31.443 32.128 -0.685 RESID 13 (K): H 8.061 8.061 7.687 0.374 RESID 14 (D): N 121.988 121.988 120.049 1.939 RESID 14 (D): HA 4.353 4.353 4.352 0.001 RESID 14 (D): C 179.446 179.446 178.420 1.026 RESID 14 (D): CA 57.509 57.509 56.878 0.631 RESID 14 (D): CB 40.001 40.001 40.345 -0.344 RESID 14 (D): H 7.669 7.669 7.600 0.069 RESID 15 (F): N 119.588 119.588 118.069 1.519 RESID 15 (F): HA 4.344 4.344 4.136 0.208 RESID 15 (F): C 178.373 178.373 177.974 0.399 RESID 15 (F): CA 62.237 62.237 61.803 0.434 RESID 15 (F): CB 37.496 37.496 38.753 -1.257 RESID 15 (F): H 7.913 7.913 7.771 0.142 RESID 16 (D): N 121.705 121.705 119.920 1.785 RESID 16 (D): HA 3.995 3.995 4.394 -0.399 RESID 16 (D): C 180.071 180.071 179.091 0.980 RESID 16 (D): CA 58.149 58.149 56.906 1.243 RESID 16 (D): CB 41.487 41.487 40.433 1.054 RESID 16 (D): H 8.324 8.324 8.005 0.319 RESID 17 (K): N 118.825 118.825 118.981 -0.156 RESID 17 (K): HA 4.037 4.037 4.080 -0.043 RESID 17 (K): C 178.407 178.407 177.956 0.451 RESID 17 (K): CA 59.061 59.061 58.853 0.208 RESID 17 (K): CB 32.584 32.584 32.512 0.072 RESID 17 (K): H 7.834 7.834 7.771 0.063 RESID 18 (V): N 110.562 110.562 117.081 -6.519 RESID 18 (V): HA 4.516 4.516 4.069 0.447 RESID 18 (V): C 176.144 176.144 176.638 -0.494 RESID 18 (V): CA 60.874 60.874 63.114 -2.240 RESID 18 (V): CB 31.160 31.160 31.918 -0.758 RESID 18 (V): H 7.185 7.185 7.554 -0.369 RESID 19 (G): N 109.272 109.272 107.664 1.608 RESID 19 (G): C 175.043 175.043 174.814 0.229 RESID 19 (G): CA 45.831 45.831 45.378 0.453 RESID 19 (G): H 7.723 7.723 7.685 0.038 RESID 20 (L): N 125.428 125.428 121.756 3.672 RESID 20 (L): HA 4.320 4.320 4.595 -0.275 RESID 20 (L): C 177.949 177.949 177.183 0.766 RESID 20 (L): CA 52.804 52.804 53.363 -0.559 RESID 20 (L): CB 39.917 39.917 39.603 0.314 RESID 20 (L): H 8.083 8.083 8.071 0.012 RESID 21 (G): N 107.804 107.804 109.979 -2.175 RESID 21 (G): C 176.278 176.278 175.590 0.688 RESID 21 (G): CA 47.294 47.294 47.077 0.217 RESID 21 (G): H 7.982 7.982 7.877 0.105 RESID 22 (I): N 121.319 121.319 122.129 -0.810 RESID 22 (I): HA 3.910 3.910 3.711 0.199 RESID 22 (I): C 176.604 176.604 177.807 -1.203 RESID 22 (I): CA 61.446 61.446 63.065 -1.619 RESID 22 (I): CB 35.566 35.566 36.656 -1.090 RESID 22 (I): H 8.478 8.478 7.741 0.737 RESID 23 (I): N 120.377 120.377 119.616 0.761 RESID 23 (I): HA 3.713 3.713 3.651 0.062 RESID 23 (I): C 178.581 178.581 178.127 0.454 RESID 23 (I): CA 64.246 64.246 63.115 1.131 RESID 23 (I): CB 36.199 36.199 35.827 0.372 RESID 23 (I): H 6.869 6.869 7.546 -0.677 RESID 24 (G): N 103.449 103.449 108.155 -4.706 RESID 24 (G): C 175.308 175.308 175.744 -0.436 RESID 24 (G): CA 47.943 47.943 47.128 0.815 RESID 24 (G): H 7.488 7.488 7.692 -0.204 RESID 25 (Y): N 124.685 124.685 124.269 0.416 RESID 25 (Y): HA 3.666 3.666 4.306 -0.640 RESID 25 (Y): C 176.208 176.208 177.378 -1.170 RESID 25 (Y): CA 61.371 61.371 61.188 0.183 RESID 25 (Y): CB 38.267 38.267 38.712 -0.445 RESID 25 (Y): H 7.931 7.931 8.046 -0.115 RESID 26 (Y): N 117.001 117.001 119.810 -2.809 RESID 26 (Y): HA 3.941 3.941 4.003 -0.062 RESID 26 (Y): C 178.753 178.753 177.535 1.218 RESID 26 (Y): CA 64.260 64.260 62.117 2.143 RESID 26 (Y): CB 37.521 37.521 38.898 -1.377 RESID 26 (Y): H 7.693 7.693 7.924 -0.231 RESID 27 (L): N 118.657 118.657 117.683 0.974 RESID 27 (L): HA 4.311 4.311 4.069 0.242 RESID 27 (L): CA 58.297 58.297 58.091 0.206 RESID 27 (L): CB 42.723 42.723 41.097 1.625 RESID 27 (L): H 8.339 8.339 8.093 0.246 RESID 28 (Q): N 118.593 118.593 119.242 -0.649 RESID 28 (Q): HA 3.651 3.651 3.915 -0.264 RESID 28 (Q): C 177.282 177.282 178.670 -1.388 RESID 28 (Q): CA 58.829 58.829 58.901 -0.072 RESID 28 (Q): CB 29.648 29.648 28.420 1.228 RESID 28 (Q): H 7.970 7.970 7.902 0.068 RESID 29 (L): N 122.111 122.111 119.658 2.453 RESID 29 (L): HA 3.944 3.944 3.760 0.184 RESID 29 (L): CA 58.666 58.666 57.571 1.095 RESID 29 (L): CB 42.008 42.008 41.303 0.705 RESID 29 (L): H 7.979 7.979 7.358 0.621 RESID 30 (Y): N 119.283 119.283 120.256 -0.973 RESID 30 (Y): C 175.775 175.775 177.285 -1.510 RESID 30 (Y): CA 59.094 59.094 60.846 -1.752 RESID 30 (Y): CB 39.073 39.073 38.431 0.642 RESID 30 (Y): H 8.093 8.093 7.583 0.510 RESID 31 (A): N 121.327 121.327 122.480 -1.153 RESID 31 (A): HA 3.368 3.368 3.857 -0.489 RESID 31 (A): C 178.955 178.955 178.728 0.227 RESID 31 (A): CA 55.547 55.547 55.373 0.174 RESID 31 (A): CB 17.963 17.963 18.187 -0.224 RESID 31 (A): H 8.394 8.394 8.434 -0.040 RESID 32 (V): N 116.757 116.757 118.448 -1.691 RESID 32 (V): HA 3.260 3.260 3.479 -0.219 RESID 32 (V): CA 67.662 67.662 66.148 1.514 RESID 32 (V): CB 30.971 30.971 31.707 -0.736 RESID 32 (V): H 8.020 8.020 7.673 0.347 RESID 33 (E): N 118.775 118.775 119.735 -0.960 RESID 33 (E): HA 3.989 3.989 3.795 0.194 RESID 33 (E): C 179.746 179.746 178.912 0.834 RESID 33 (E): CA 60.003 60.003 59.354 0.649 RESID 33 (E): H 7.358 7.358 7.563 -0.205 RESID 34 (L): N 120.632 120.632 121.760 -1.128 RESID 34 (L): HA 3.649 3.649 3.889 -0.240 RESID 34 (L): C 180.336 180.336 178.722 1.614 RESID 34 (L): CA 57.675 57.675 57.719 -0.044 RESID 34 (L): CB 41.588 41.588 41.799 -0.211 RESID 34 (L): H 8.390 8.390 7.780 0.610 RESID 35 (I): N 121.240 121.240 118.131 3.109 RESID 35 (I): HA 3.542 3.542 3.695 -0.153 RESID 35 (I): C 178.604 178.604 177.551 1.053 RESID 35 (I): CA 65.547 65.547 64.755 0.792 RESID 35 (I): CB 38.731 38.731 37.946 0.785 RESID 35 (I): H 8.129 8.129 7.435 0.694 RESID 36 (L): N 115.637 115.637 117.043 -1.406 RESID 36 (L): HA 4.008 4.008 4.078 -0.070 RESID 36 (L): C 178.001 178.001 178.042 -0.041 RESID 36 (L): CA 56.076 56.076 56.777 -0.701 RESID 36 (L): CB 39.934 39.934 42.129 -2.195 RESID 36 (L): H 8.416 8.416 7.851 0.565 RESID 37 (S): N 114.106 114.106 111.461 2.645 RESID 37 (S): HA 3.991 3.991 4.213 -0.222 RESID 37 (S): C 173.997 173.997 175.284 -1.287 RESID 37 (S): CA 60.311 60.311 59.601 0.710 RESID 37 (S): CB 63.746 63.746 63.604 0.142 RESID 37 (S): H 7.517 7.517 7.747 -0.230 RESID 38 (E): N 123.003 123.003 122.016 0.987 RESID 38 (E): HA 4.369 4.369 4.274 0.095 RESID 38 (E): C 175.780 175.780 176.084 -0.304 RESID 38 (E): CA 55.365 55.365 55.673 -0.308 RESID 38 (E): CB 30.293 30.293 30.846 -0.553 RESID 38 (E): H 7.151 7.151 7.494 -0.343 RESID 39 (E): N 126.166 126.166 122.297 3.869 RESID 39 (E): HA 4.009 4.009 4.133 -0.124 RESID 39 (E): C 176.652 176.652 175.740 0.912 RESID 39 (E): CA 58.198 58.198 56.951 1.247 RESID 39 (E): CB 30.035 30.035 30.452 -0.417 RESID 39 (E): H 8.587 8.587 8.400 0.187 RESID 40 (D): N 120.047 120.047 120.729 -0.682 RESID 40 (D): HA 4.550 4.550 4.427 0.123 RESID 40 (D): C 175.035 175.035 175.734 -0.699 RESID 40 (D): CA 53.368 53.368 55.373 -2.005 RESID 40 (D): CB 40.023 40.023 41.032 -1.009 RESID 40 (D): H 8.504 8.504 8.499 0.005 RESID 41 (R): N 120.671 120.671 123.740 -3.069 RESID 41 (R): HA 4.389 4.389 4.691 -0.302 RESID 41 (R): C 175.755 175.755 175.824 -0.069 RESID 41 (R): CA 55.008 55.008 54.599 0.409 RESID 41 (R): CB 31.549 31.549 33.041 -1.492 RESID 41 (R): H 7.672 7.672 8.302 -0.630 RESID 42 (S): N 120.330 120.330 115.815 4.515 RESID 42 (S): HA 3.837 3.837 4.338 -0.501 RESID 42 (S): CA 57.326 57.326 58.394 -1.068 RESID 42 (S): CB 65.762 65.762 64.323 1.439 RESID 42 (S): H 8.544 8.544 8.544 -0.000 RESID 43 (Q): HA 3.989 3.989 4.032 -0.043 RESID 43 (Q): C 178.907 178.907 178.056 0.851 RESID 43 (Q): CA 59.370 59.370 58.778 0.592 RESID 43 (Q): CB 27.963 27.963 28.618 -0.655 RESID 44 (E): N 120.328 120.328 119.991 0.337 RESID 44 (E): HA 4.013 4.013 3.943 0.070 RESID 44 (E): C 179.824 179.824 178.945 0.879 RESID 44 (E): CA 60.045 60.045 59.088 0.957 RESID 44 (E): CB 28.648 28.648 29.269 -0.621 RESID 44 (E): H 8.938 8.938 7.732 1.206 RESID 45 (M): N 121.030 121.030 117.229 3.801 RESID 45 (M): HA 4.412 4.412 4.261 0.151 RESID 45 (M): C 180.357 180.357 178.404 1.953 RESID 45 (M): CA 57.209 57.209 58.474 -1.264 RESID 45 (M): CB 32.436 32.436 32.261 0.175 RESID 45 (M): H 7.756 7.756 7.710 0.046 RESID 46 (T): N 120.008 120.008 116.695 3.313 RESID 46 (T): HA 4.071 4.071 3.903 0.168 RESID 46 (T): CA 67.096 67.096 66.544 0.552 RESID 46 (T): CB 68.954 68.954 68.091 0.863 RESID 46 (T): H 8.187 8.187 7.503 0.684 RESID 47 (A): HA 4.109 4.109 4.140 -0.031 RESID 47 (A): C 180.118 180.118 179.371 0.747 RESID 47 (A): CA 55.339 55.339 54.979 0.360 RESID 47 (A): CB 17.832 17.832 18.239 -0.407 RESID 47 (A): H 8.238 8.238 8.222 0.016 RESID 48 (L): N 122.093 122.093 119.386 2.707 RESID 48 (L): HA 4.263 4.263 4.016 0.247 RESID 48 (L): C 179.103 179.103 179.268 -0.165 RESID 48 (L): CA 57.740 57.740 57.461 0.279 RESID 48 (L): CB 40.796 40.796 41.555 -0.759 RESID 48 (L): H 7.778 7.778 7.669 0.109 RESID 49 (A): N 120.130 120.130 121.588 -1.458 RESID 49 (A): HA 3.721 3.721 3.917 -0.196 RESID 49 (A): C 178.676 178.676 179.456 -0.780 RESID 49 (A): CA 55.721 55.721 55.371 0.350 RESID 49 (A): CB 17.827 17.827 18.031 -0.204 RESID 49 (A): H 8.432 8.432 8.501 -0.069 RESID 50 (T): N 113.333 113.333 115.246 -1.913 RESID 50 (T): HA 3.895 3.895 3.839 0.056 RESID 50 (T): C 174.948 174.948 176.470 -1.522 RESID 50 (T): CA 67.334 67.334 67.280 0.054 RESID 50 (T): CB 68.864 68.864 68.602 0.262 RESID 50 (T): H 7.857 7.857 7.709 0.148 RESID 51 (E): N 122.698 122.698 122.507 0.191 RESID 51 (E): HA 4.068 4.068 4.010 0.058 RESID 51 (E): C 179.997 179.997 178.871 1.126 RESID 51 (E): CA 59.433 59.433 59.514 -0.081 RESID 51 (E): CB 29.517 29.517 29.612 -0.095 RESID 51 (E): H 7.817 7.817 7.588 0.229 RESID 52 (L): N 121.100 121.100 119.765 1.335 RESID 52 (L): HA 4.129 4.129 4.092 0.037 RESID 52 (L): CA 57.889 57.889 58.282 -0.393 RESID 52 (L): CB 41.947 41.947 41.672 0.275 RESID 52 (L): H 8.628 8.628 7.866 0.762 RESID 53 (L): N 119.935 119.935 120.411 -0.476 RESID 53 (L): C 179.671 179.671 178.430 1.241 RESID 53 (L): H 8.303 8.303 7.717 0.586 RESID 54 (D): N 120.339 120.339 118.584 1.755 RESID 54 (D): C 179.106 179.106 178.403 0.703 RESID 54 (D): H 7.901 7.901 8.069 -0.168 RESID 55 (T): N 120.237 120.237 116.871 3.366 RESID 55 (T): HA 3.696 3.696 4.043 -0.347 RESID 55 (T): CA 67.340 67.340 66.802 0.538 RESID 55 (T): CB 68.151 68.151 68.474 -0.323 RESID 55 (T): H 8.262 8.262 7.674 0.588 RESID 56 (I): N 123.953 123.953 122.302 1.651 RESID 56 (I): HA 3.843 3.843 3.982 -0.139 RESID 56 (I): CA 65.894 65.894 65.964 -0.070 RESID 56 (I): CB 38.133 38.133 37.752 0.382 RESID 56 (I): H 8.930 8.930 7.824 1.106 RESID 57 (E): CB 29.581 29.581 29.702 -0.121 RESID 58 (A): HA 4.031 4.031 4.122 -0.091 RESID 58 (A): C 179.875 179.875 179.578 0.297 RESID 58 (A): CA 55.266 55.266 54.915 0.351 RESID 58 (A): CB 17.985 17.985 18.309 -0.324 RESID 58 (A): H 7.764 7.764 8.232 -0.468 RESID 59 (F): N 121.988 121.988 120.009 1.979 RESID 59 (F): HA 4.226 4.226 4.197 0.029 RESID 59 (F): CA 61.439 61.439 59.697 1.742 RESID 59 (F): CB 39.363 39.363 38.785 0.578 RESID 59 (F): H 8.159 8.159 8.512 -0.353 RESID 60 (K): HA 3.541 3.541 3.245 0.296 RESID 60 (K): C 179.438 179.438 178.769 0.669 RESID 60 (K): CA 60.136 60.136 59.224 0.912 RESID 60 (K): CB 32.058 32.058 32.042 0.016 RESID 61 (K): N 119.262 119.262 116.772 2.490 RESID 61 (K): HA 3.945 3.945 4.164 -0.219 RESID 61 (K): C 178.730 178.730 177.736 0.994 RESID 61 (K): CA 59.042 59.042 57.334 1.708 RESID 61 (K): CB 32.642 32.642 32.012 0.630 RESID 61 (K): H 7.832 7.832 7.739 0.093 RESID 62 (E): N 120.790 120.790 120.897 -0.107 RESID 62 (E): HA 3.935 3.935 4.036 -0.101 RESID 62 (E): C 178.424 178.424 178.117 0.307 RESID 62 (E): CA 58.714 58.714 58.896 -0.182 RESID 62 (E): CB 29.230 29.230 29.537 -0.307 RESID 62 (E): H 7.982 7.982 7.695 0.287 RESID 63 (I): N 118.463 118.463 117.042 1.421 RESID 63 (I): HA 3.689 3.689 3.847 -0.158 RESID 63 (I): C 177.555 177.555 177.200 0.355 RESID 63 (I): CA 61.499 61.499 62.755 -1.256 RESID 63 (I): CB 36.524 36.524 38.468 -1.944 RESID 63 (I): H 7.732 7.732 7.428 0.304 RESID 64 (G): N 107.973 107.973 107.013 0.960 RESID 64 (G): C 175.271 175.271 175.054 0.217 RESID 64 (G): CA 45.902 45.902 45.911 -0.009 RESID 64 (G): H 7.661 7.661 7.815 -0.154 RESID 65 (G): N 108.464 108.464 107.281 1.183 RESID 65 (G): C 174.800 174.800 175.783 -0.983 RESID 65 (G): CA 45.646 45.646 45.330 0.316 RESID 65 (G): H 7.808 7.808 8.261 -0.453 RESID 66 (E): N 121.162 121.162 120.927 0.235 RESID 66 (E): HA 4.105 4.105 4.001 0.104 RESID 66 (E): C 177.230 177.230 178.820 -1.590 RESID 66 (E): CA 57.224 57.224 59.007 -1.783 RESID 66 (E): CB 29.992 29.992 29.477 0.516 RESID 66 (E): H 8.203 8.203 7.736 0.467 RESID 67 (S): N 116.468 116.468 114.367 2.101 RESID 67 (S): HA 4.249 4.249 4.208 0.041 RESID 67 (S): C 174.640 174.640 176.526 -1.886 RESID 67 (S): CA 58.930 58.930 60.932 -2.002 RESID 67 (S): CB 63.912 63.912 62.943 0.969 RESID 67 (S): H 8.206 8.206 8.517 -0.311 RESID 68 (E): N 122.400 122.400 120.410 1.990 RESID 68 (E): HA 4.153 4.153 4.034 0.119 RESID 68 (E): C 176.349 176.349 176.934 -0.585 RESID 68 (E): CA 56.823 56.823 58.422 -1.599 RESID 68 (E): CB 29.981 29.981 29.517 0.464 RESID 68 (E): H 8.168 8.168 8.512 -0.344 RESID 69 (A): N 124.342 124.342 119.707 4.635 RESID 69 (A): HA 4.188 4.188 4.114 0.074 RESID 69 (A): C 178.027 178.027 177.896 0.131 RESID 69 (A): CA 52.558 52.558 53.696 -1.138 RESID 69 (A): CB 19.492 19.492 19.018 0.474 RESID 69 (A): H 7.939 7.939 7.313 0.626 RESID 70 (E): N 121.059 121.059 118.686 2.373 RESID 70 (E): HA 4.114 4.114 4.447 -0.333 RESID 70 (E): C 176.519 176.519 175.320 1.199 RESID 70 (E): CA 57.304 57.304 55.336 1.968 RESID 70 (E): CB 29.827 29.827 30.907 -1.080 RESID 70 (E): H 8.430 8.430 7.642 0.788 RESID 71 (D): N 120.274 120.274 122.752 -2.478 RESID 71 (D): HA 4.532 4.532 4.315 0.217 RESID 71 (D): C 176.369 176.369 176.620 -0.251 RESID 71 (D): CA 54.251 54.251 55.197 -0.946 RESID 71 (D): CB 40.840 40.840 39.291 1.549 RESID 71 (D): H 8.305 8.305 8.859 -0.554 RESID 72 (S): N 116.165 116.165 113.374 2.791 RESID 72 (S): HA 4.241 4.241 4.062 0.179 RESID 72 (S): C 174.567 174.567 175.549 -0.982 RESID 72 (S): CA 59.031 59.031 61.681 -2.650 RESID 72 (S): CB 64.040 64.040 63.288 0.752 RESID 72 (S): H 7.964 7.964 8.643 -0.679 RESID 73 (D): N 122.440 122.440 121.083 1.357 RESID 73 (D): HA 4.534 4.534 4.230 0.304 RESID 73 (D): C 176.882 176.882 178.119 -1.237 RESID 73 (D): CA 54.443 54.443 56.734 -2.291 RESID 73 (D): CB 41.336 41.336 39.956 1.380 RESID 73 (D): H 8.392 8.392 8.690 -0.298 RESID 74 (K): N 123.270 123.270 120.570 2.700 RESID 74 (K): HA 4.093 4.093 4.217 -0.124 RESID 74 (K): C 177.608 177.608 179.227 -1.619 RESID 74 (K): CA 57.465 57.465 59.749 -2.284 RESID 74 (K): CB 32.146 32.146 32.305 -0.159 RESID 74 (K): H 8.317 8.317 7.543 0.774 RESID 75 (S): N 116.557 116.557 116.339 0.218 RESID 75 (S): HA 4.197 4.197 4.126 0.071 RESID 75 (S): C 175.988 175.988 176.386 -0.398 RESID 75 (S): CA 60.434 60.434 62.387 -1.953 RESID 75 (S): CB 63.172 63.172 63.002 0.170 RESID 75 (S): H 8.387 8.387 7.835 0.552 RESID 76 (L): N 123.910 123.910 122.253 1.657 RESID 76 (L): HA 4.170 4.170 3.929 0.241 RESID 76 (L): C 178.083 178.083 178.699 -0.616 RESID 76 (L): CA 56.492 56.492 57.687 -1.195 RESID 76 (L): CB 41.697 41.697 41.355 0.342 RESID 76 (L): H 8.059 8.059 7.720 0.339 RESID 77 (H): N 120.620 120.620 118.750 1.870 RESID 77 (H): HA 4.288 4.288 4.334 -0.046 RESID 77 (H): C 177.667 177.667 178.296 -0.629 RESID 77 (H): CA 58.422 58.422 59.326 -0.904 RESID 77 (H): CB 30.264 30.264 29.380 0.884 RESID 77 (H): H 7.936 7.936 8.020 -0.084 RESID 78 (V): N 121.774 121.774 120.204 1.570 RESID 78 (V): HA 3.677 3.677 3.739 -0.062 RESID 78 (V): CA 65.606 65.606 66.184 -0.578 RESID 78 (V): CB 31.864 31.864 31.194 0.670 RESID 78 (V): H 7.916 7.916 8.010 -0.094 RESID 79 (M): N 119.660 119.660 118.856 0.804 RESID 79 (M): HA 3.925 3.925 3.930 -0.005 RESID 79 (M): C 177.077 177.077 178.524 -1.447 RESID 79 (M): CA 58.862 58.862 59.694 -0.832 RESID 79 (M): CB 32.852 32.852 32.134 0.718 RESID 79 (M): H 8.149 8.149 8.049 0.100 RESID 80 (N): N 117.337 117.337 118.149 -0.812 RESID 80 (N): HA 4.138 4.138 4.586 -0.448 RESID 80 (N): C 178.133 178.133 178.223 -0.090 RESID 80 (N): CA 57.039 57.039 55.948 1.091 RESID 80 (N): CB 38.996 38.996 38.294 0.702 RESID 80 (N): H 8.202 8.202 8.702 -0.500 RESID 81 (T): N 115.517 115.517 118.547 -3.030 RESID 81 (T): HA 3.896 3.896 4.112 -0.216 RESID 81 (T): C 175.186 175.186 176.722 -1.536 RESID 81 (T): CA 66.221 66.221 66.871 -0.650 RESID 81 (T): CB 69.087 69.087 68.970 0.117 RESID 81 (T): H 7.944 7.944 8.146 -0.202 RESID 82 (L): N 119.074 119.074 120.001 -0.927 RESID 82 (L): HA 3.981 3.981 4.088 -0.107 RESID 82 (L): C 177.583 177.583 177.893 -0.310 RESID 82 (L): CA 56.540 56.540 57.186 -0.646 RESID 82 (L): CB 41.793 41.793 41.908 -0.115 RESID 82 (L): H 7.547 7.547 7.630 -0.083 RESID 83 (I): N 118.085 118.085 115.356 2.729 RESID 83 (I): HA 3.843 3.843 3.473 0.370 RESID 83 (I): C 176.413 176.413 177.341 -0.928 RESID 83 (I): CA 62.727 62.727 63.043 -0.316 RESID 83 (I): CB 37.698 37.698 38.012 -0.314 RESID 83 (I): H 7.409 7.409 7.408 0.001 RESID 84 (H): N 116.152 116.152 115.338 0.814 RESID 84 (H): HA 4.595 4.595 4.534 0.061 RESID 84 (H): C 175.707 175.707 175.260 0.447 RESID 84 (H): CA 58.628 58.628 56.990 1.638 RESID 84 (H): CB 31.403 31.403 30.887 0.516 RESID 84 (H): H 7.194 7.194 7.564 -0.370 RESID 85 (D): N 122.322 122.322 120.279 2.043 RESID 85 (D): HA 4.534 4.534 4.821 -0.287 RESID 85 (D): C 175.580 175.580 176.613 -1.033 RESID 85 (D): CA 53.345 53.345 53.021 0.324 RESID 85 (D): CB 41.118 41.118 41.554 -0.436 RESID 85 (D): H 8.505 8.505 7.732 0.773 RESID 86 (Q): N 122.783 122.783 126.413 -3.630 RESID 86 (Q): HA 3.963 3.963 4.157 -0.194 RESID 86 (Q): C 178.581 178.581 177.687 0.894 RESID 86 (Q): CA 57.954 57.954 58.954 -1.000 RESID 86 (Q): CB 28.894 28.894 28.782 0.112 RESID 86 (Q): H 8.803 8.803 8.802 0.001 RESID 87 (E): N 121.794 121.794 120.986 0.808 RESID 87 (E): HA 4.013 4.013 3.803 0.210 RESID 87 (E): C 178.290 178.290 178.957 -0.667 RESID 87 (E): CA 59.038 59.038 59.168 -0.130 RESID 87 (E): CB 28.980 28.980 28.892 0.088 RESID 87 (E): H 8.072 8.072 8.005 0.067 RESID 88 (K): N 119.345 119.345 118.185 1.160 RESID 88 (K): HA 3.755 3.755 4.101 -0.346 RESID 88 (K): C 180.040 180.040 178.605 1.435 RESID 88 (K): CA 59.411 59.411 59.126 0.285 RESID 88 (K): CB 32.007 32.007 31.562 0.445 RESID 88 (K): H 7.588 7.588 8.715 -1.127 RESID 89 (A): N 123.933 123.933 122.308 1.625 RESID 89 (A): HA 3.739 3.739 4.220 -0.481 RESID 89 (A): C 177.457 177.457 179.571 -2.114 RESID 89 (A): CA 55.970 55.970 55.191 0.778 RESID 89 (A): CB 18.656 18.656 18.283 0.373 RESID 89 (A): H 8.500 8.500 7.451 1.049 RESID 90 (K): N 119.244 119.244 119.747 -0.503 RESID 90 (K): HA 4.044 4.044 3.941 0.103 RESID 90 (K): C 177.774 177.774 178.809 -1.035 RESID 90 (K): CA 59.078 59.078 59.911 -0.833 RESID 90 (K): CB 30.241 30.241 32.579 -2.338 RESID 90 (K): H 6.845 6.845 7.675 -0.830 RESID 91 (I): N 117.718 117.718 117.388 0.330 RESID 91 (I): HA 3.398 3.398 3.710 -0.312 RESID 91 (I): C 177.670 177.670 177.580 0.090 RESID 91 (I): CA 63.998 63.998 64.879 -0.881 RESID 91 (I): CB 37.801 37.801 37.204 0.597 RESID 91 (I): H 7.293 7.293 8.264 -0.971 RESID 92 (Y): N 121.868 121.868 121.426 0.442 RESID 92 (Y): HA 4.123 4.123 4.076 0.047 RESID 92 (Y): C 178.781 178.781 177.572 1.209 RESID 92 (Y): CA 61.642 61.642 62.448 -0.806 RESID 92 (Y): CB 39.221 39.221 38.874 0.347 RESID 92 (Y): H 8.016 8.016 7.898 0.118 RESID 93 (M): N 118.984 118.984 118.138 0.846 RESID 93 (M): HA 3.952 3.952 4.067 -0.116 RESID 93 (M): C 179.925 179.925 178.336 1.589 RESID 93 (M): CA 57.589 57.589 59.312 -1.722 RESID 93 (M): CB 30.752 30.752 32.738 -1.986 RESID 93 (M): H 8.464 8.464 8.585 -0.121 RESID 94 (L): N 125.441 125.441 122.052 3.389 RESID 94 (L): HA 3.870 3.870 4.096 -0.226 RESID 94 (L): C 177.937 177.937 178.939 -1.002 RESID 94 (L): CA 58.761 58.761 58.035 0.726 RESID 94 (L): CB 41.762 41.762 41.721 0.041 RESID 94 (L): H 8.927 8.927 8.952 -0.025 RESID 95 (N): N 119.066 119.066 117.533 1.533 RESID 95 (N): HA 4.262 4.262 4.360 -0.098 RESID 95 (N): CA 56.273 56.273 56.084 0.188 RESID 95 (N): CB 37.605 37.605 38.033 -0.428 RESID 95 (N): H 8.691 8.691 8.195 0.496 RESID 96 (F): HA 4.665 4.665 4.287 0.378 RESID 96 (F): CA 62.071 62.071 61.533 0.538 RESID 96 (F): H 8.317 8.317 7.929 0.388 RESID 97 (T): N 118.178 118.178 114.787 3.391 RESID 97 (T): HA 3.338 3.338 3.876 -0.538 RESID 97 (T): C 176.074 176.074 176.822 -0.748 RESID 97 (T): CA 67.986 67.986 66.481 1.505 RESID 97 (T): H 8.214 8.214 8.909 -0.695 RESID 98 (M): N 120.097 120.097 121.661 -1.564 RESID 98 (M): HA 4.403 4.403 4.063 0.340 RESID 98 (M): C 178.696 178.696 178.159 0.537 RESID 98 (M): CA 57.029 57.029 59.396 -2.367 RESID 98 (M): CB 29.898 29.898 32.545 -2.647 RESID 98 (M): H 8.885 8.885 8.505 0.380 RESID 99 (S): N 114.959 114.959 116.027 -1.068 RESID 99 (S): HA 4.199 4.199 4.082 0.117 RESID 99 (S): C 176.565 176.565 176.594 -0.029 RESID 99 (S): CA 61.965 61.965 61.725 0.240 RESID 99 (S): CB 62.565 62.565 63.102 -0.537 RESID 99 (S): H 7.515 7.515 7.771 -0.256 RESID 100 (L): N 125.380 125.380 123.908 1.472 RESID 100 (L): HA 3.776 3.776 3.892 -0.116 RESID 100 (L): C 177.689 177.689 178.085 -0.396 RESID 100 (L): CA 58.057 58.057 57.242 0.815 RESID 100 (L): CB 41.550 41.550 41.559 -0.009 RESID 100 (L): H 7.400 7.400 8.324 -0.924 RESID 101 (Y): N 120.597 120.597 119.857 0.740 RESID 101 (Y): HA 4.116 4.116 3.895 0.221 RESID 101 (Y): C 176.825 176.825 177.345 -0.520 RESID 101 (Y): CA 61.888 61.888 62.616 -0.728 RESID 101 (Y): CB 38.993 38.993 38.154 0.839 RESID 101 (Y): H 8.880 8.880 8.894 -0.014 RESID 102 (N): N 116.869 116.869 116.681 0.188 RESID 102 (N): HA 4.166 4.166 4.267 -0.101 RESID 102 (N): C 179.089 179.089 177.697 1.392 RESID 102 (N): CA 56.212 56.212 56.077 0.135 RESID 102 (N): CB 37.734 37.734 38.176 -0.442 RESID 102 (N): H 8.543 8.543 7.942 0.601 RESID 103 (E): N 121.259 121.259 119.845 1.414 RESID 103 (E): HA 3.986 3.986 3.817 0.169 RESID 103 (E): C 179.968 179.968 178.731 1.237 RESID 103 (E): CA 59.517 59.517 59.312 0.205 RESID 103 (E): CB 29.550 29.550 29.366 0.184 RESID 103 (E): H 7.872 7.872 8.253 -0.381 RESID 104 (K): N 120.268 120.268 121.076 -0.808 RESID 104 (K): HA 4.046 4.046 3.995 0.051 RESID 104 (K): C 178.355 178.355 178.713 -0.358 RESID 104 (K): CA 56.735 56.735 58.868 -2.133 RESID 104 (K): CB 29.113 29.113 31.978 -2.865 RESID 104 (K): H 8.384 8.384 8.100 0.284 RESID 105 (L): N 121.622 121.622 118.986 2.636 RESID 105 (L): HA 3.741 3.741 3.628 0.113 RESID 105 (L): C 180.552 180.552 178.864 1.688 RESID 105 (L): CA 58.172 58.172 57.803 0.369 RESID 105 (L): CB 41.030 41.030 41.365 -0.335 RESID 105 (L): H 8.400 8.400 7.602 0.798 RESID 106 (K): N 119.498 119.498 118.062 1.436 RESID 106 (K): HA 3.914 3.914 3.827 0.087 RESID 106 (K): C 178.419 178.419 178.707 -0.288 RESID 106 (K): CA 59.383 59.383 59.859 -0.476 RESID 106 (K): CB 31.808 31.808 31.879 -0.071 RESID 106 (K): H 7.067 7.067 7.635 -0.568 RESID 107 (Q): N 121.405 121.405 119.840 1.565 RESID 107 (Q): HA 3.851 3.851 3.972 -0.121 RESID 107 (Q): C 177.935 177.935 178.682 -0.747 RESID 107 (Q): CA 58.481 58.481 58.939 -0.458 RESID 107 (Q): CB 26.798 26.798 28.424 -1.626 RESID 107 (Q): H 7.460 7.460 8.048 -0.588 RESID 108 (L): N 119.561 119.561 118.766 0.795 RESID 108 (L): HA 3.801 3.801 3.832 -0.031 RESID 108 (L): C 179.195 179.195 178.345 0.850 RESID 108 (L): CA 58.393 58.393 57.620 0.774 RESID 108 (L): CB 41.266 41.266 41.949 -0.683 RESID 108 (L): H 8.208 8.208 7.662 0.546 RESID 109 (K): N 118.535 118.535 116.487 2.048 RESID 109 (K): HA 4.252 4.252 4.183 0.069 RESID 109 (K): C 177.726 177.726 178.105 -0.379 RESID 109 (K): CA 58.730 58.730 58.575 0.155 RESID 109 (K): CB 32.410 32.410 32.846 -0.436 RESID 109 (K): H 7.168 7.168 7.449 -0.281 RESID 110 (D): N 117.463 117.463 117.096 0.367 RESID 110 (D): HA 4.605 4.605 4.561 0.044 RESID 110 (D): C 177.360 177.360 176.826 0.534 RESID 110 (D): CA 55.896 55.896 55.194 0.702 RESID 110 (D): CB 42.577 42.577 41.385 1.192 RESID 110 (D): H 7.861 7.861 8.442 -0.581 RESID 111 (G): N 113.059 113.059 108.255 4.804 RESID 111 (G): CA 42.052 42.052 42.771 -0.719 RESID 111 (G): H 8.479 8.479 7.782 0.697 RESID 112 (P): HA 4.463 4.463 4.044 0.419 RESID 112 (P): C 175.090 175.090 175.647 -0.557 RESID 112 (P): CA 61.364 61.364 62.121 -0.757 RESID 112 (P): CB 34.850 34.850 32.752 2.098 RESID 113 (W): N 123.164 123.164 121.820 1.344 RESID 113 (W): HA 4.710 4.710 4.745 -0.035 RESID 113 (W): C 174.605 174.605 175.129 -0.524 RESID 113 (W): CA 57.905 57.905 57.068 0.837 RESID 113 (W): CB 27.293 27.293 30.417 -3.124 RESID 113 (W): H 8.687 8.687 8.453 0.234 RESID 114 (D): N 121.356 121.356 122.104 -0.748 RESID 114 (D): HA 4.861 4.861 5.002 -0.141 RESID 114 (D): CA 52.249 52.249 52.769 -0.520 RESID 114 (D): CB 43.141 43.141 44.479 -1.338 RESID 114 (D): H 6.985 6.985 8.334 -1.349 RESID 115 (V): N 118.649 118.649 118.348 0.301 RESID 115 (V): HA 3.842 3.842 3.795 0.047 RESID 115 (V): C 177.739 177.739 177.415 0.324 RESID 115 (V): CA 65.569 65.569 66.099 -0.530 RESID 115 (V): CB 31.677 31.677 32.092 -0.415 RESID 115 (V): H 8.206 8.206 8.406 -0.200 RESID 116 (M): N 120.401 120.401 118.778 1.623 RESID 116 (M): HA 4.303 4.303 4.234 0.069 RESID 116 (M): C 179.269 179.269 178.432 0.837 RESID 116 (M): CA 57.634 57.634 58.926 -1.292 RESID 116 (M): CB 30.414 30.414 31.619 -1.205 RESID 116 (M): H 7.642 7.642 8.055 -0.413 RESID 117 (L): N 125.503 125.503 120.729 4.774 RESID 117 (L): HA 4.245 4.245 4.023 0.222 RESID 117 (L): C 178.445 178.445 178.608 -0.163 RESID 117 (L): CA 58.200 58.200 57.952 0.248 RESID 117 (L): CB 40.089 40.089 41.623 -1.534 RESID 117 (L): H 8.157 8.157 7.465 0.692 RESID 118 (K): N 119.052 119.052 118.890 0.162 RESID 118 (K): HA 3.805 3.805 3.958 -0.153 RESID 118 (K): C 178.251 178.251 179.263 -1.012 RESID 118 (K): CA 60.526 60.526 60.247 0.279 RESID 118 (K): CB 32.128 32.128 32.248 -0.120 RESID 118 (K): H 7.400 7.400 7.757 -0.357 RESID 119 (R): N 117.999 117.999 119.136 -1.137 RESID 119 (R): HA 4.220 4.220 4.284 -0.064 RESID 119 (R): C 180.441 180.441 179.098 1.343 RESID 119 (R): CA 59.817 59.817 59.611 0.206 RESID 119 (R): CB 30.085 30.085 30.226 -0.141 RESID 119 (R): H 8.265 8.265 7.949 0.316 RESID 120 (S): N 118.073 118.073 115.417 2.656 RESID 120 (S): HA 4.182 4.182 4.300 -0.118 RESID 120 (S): C 176.215 176.215 176.587 -0.372 RESID 120 (S): CA 62.817 62.817 61.573 1.244 RESID 120 (S): CB 63.550 63.550 63.269 0.281 RESID 120 (S): H 8.633 8.633 7.883 0.750 RESID 121 (L): N 125.029 125.029 123.859 1.170 RESID 121 (L): HA 4.219 4.219 4.120 0.099 RESID 121 (L): C 179.679 179.679 178.246 1.433 RESID 121 (L): CA 58.849 58.849 57.895 0.954 RESID 121 (L): CB 40.774 40.774 41.873 -1.099 RESID 121 (L): H 8.313 8.313 7.831 0.482 RESID 122 (W): N 120.217 120.217 119.004 1.213 RESID 122 (W): HA 4.340 4.340 4.343 -0.003 RESID 122 (W): C 177.527 177.527 178.619 -1.092 RESID 122 (W): CA 61.758 61.758 61.224 0.534 RESID 122 (W): CB 29.648 29.648 29.069 0.579 RESID 122 (W): H 7.928 7.928 7.843 0.085 RESID 123 (C): N 119.669 119.669 119.094 0.575 RESID 123 (C): HA 4.207 4.207 4.409 -0.202 RESID 123 (C): C 177.057 177.057 177.393 -0.336 RESID 123 (C): CA 62.600 62.600 62.143 0.457 RESID 123 (C): CB 25.899 25.899 25.909 -0.010 RESID 123 (C): H 8.273 8.273 8.163 0.110 RESID 124 (C): N 116.898 116.898 119.564 -2.666 RESID 124 (C): HA 3.848 3.848 4.102 -0.254 RESID 124 (C): C 175.759 175.759 176.803 -1.044 RESID 124 (C): CA 65.653 65.653 64.846 0.807 RESID 124 (C): CB 27.517 27.517 27.561 -0.044 RESID 124 (C): H 8.122 8.122 7.835 0.287 RESID 125 (I): N 120.498 120.498 121.071 -0.573 RESID 125 (I): HA 3.588 3.588 3.697 -0.109 RESID 125 (I): C 179.337 179.337 177.579 1.758 RESID 125 (I): CA 67.594 67.594 65.654 1.940 RESID 125 (I): CB 37.679 37.679 37.395 0.284 RESID 125 (I): H 8.092 8.092 7.857 0.235 RESID 126 (D): N 125.084 125.084 120.760 4.324 RESID 126 (D): HA 4.617 4.617 4.438 0.179 RESID 126 (D): C 178.299 178.299 179.126 -0.827 RESID 126 (D): CA 59.004 59.004 57.524 1.480 RESID 126 (D): CB 40.296 40.296 40.079 0.217 RESID 126 (D): H 9.049 9.049 8.085 0.964 RESID 127 (L): N 122.591 122.591 120.897 1.694 RESID 127 (L): HA 3.867 3.867 3.979 -0.112 RESID 127 (L): C 179.655 179.655 179.294 0.361 RESID 127 (L): CA 58.661 58.661 57.952 0.709 RESID 127 (L): CB 42.194 42.194 41.965 0.229 RESID 127 (L): H 8.888 8.888 7.839 1.049 RESID 128 (F): N 117.498 117.498 119.507 -2.009 RESID 128 (F): HA 4.322 4.322 4.142 0.180 RESID 128 (F): C 178.533 178.533 177.435 1.098 RESID 128 (F): CA 60.932 60.932 61.607 -0.675 RESID 128 (F): CB 39.053 39.053 39.565 -0.512 RESID 128 (F): H 8.947 8.947 8.071 0.876 RESID 129 (S): N 115.398 115.398 116.256 -0.858 RESID 129 (S): HA 4.046 4.046 4.357 -0.311 RESID 129 (S): C 175.168 175.168 176.783 -1.615 RESID 129 (S): CA 63.015 63.015 62.267 0.748 RESID 129 (S): H 8.578 8.578 9.156 -0.578 RESID 130 (C): N 125.556 125.556 120.122 5.434 RESID 130 (C): HA 4.109 4.109 4.282 -0.173 RESID 130 (C): C 175.294 175.294 176.634 -1.340 RESID 130 (C): CA 61.438 61.438 62.342 -0.904 RESID 130 (C): CB 27.050 27.050 27.148 -0.098 RESID 130 (C): H 8.289 8.289 8.641 -0.352 RESID 131 (I): N 120.232 120.232 122.524 -2.292 RESID 131 (I): HA 4.033 4.033 3.934 0.099 RESID 131 (I): C 177.297 177.297 178.517 -1.220 RESID 131 (I): CA 64.652 64.652 65.019 -0.367 RESID 131 (I): CB 39.102 39.102 37.690 1.412 RESID 131 (I): H 7.943 7.943 7.578 0.365 RESID 132 (L): N 116.422 116.422 120.354 -3.932 RESID 132 (L): HA 3.845 3.845 3.877 -0.032 RESID 132 (L): C 177.816 177.816 178.307 -0.491 RESID 132 (L): CA 57.078 57.078 57.946 -0.868 RESID 132 (L): CB 42.213 42.213 41.595 0.618 RESID 132 (L): H 7.846 7.846 8.176 -0.330 RESID 133 (H): N 116.929 116.929 118.419 -1.490 RESID 133 (H): HA 4.139 4.139 4.246 -0.107 RESID 133 (H): C 178.669 178.669 177.881 0.788 RESID 133 (H): CA 59.736 59.736 59.848 -0.112 RESID 133 (H): CB 33.152 33.152 30.110 3.042 RESID 133 (H): H 7.822 7.822 7.940 -0.118 RESID 134 (L): N 116.898 116.898 118.182 -1.284 RESID 134 (L): HA 3.733 3.733 3.942 -0.209 RESID 134 (L): C 179.402 179.402 179.278 0.124 RESID 134 (L): CA 57.227 57.227 57.485 -0.258 RESID 134 (L): CB 39.539 39.539 41.288 -1.749 RESID 134 (L): H 8.688 8.688 7.558 1.130 RESID 135 (W): N 115.602 115.602 116.115 -0.513 RESID 135 (W): HA 5.008 5.008 4.673 0.335 RESID 135 (W): C 175.022 175.022 178.188 -3.166 RESID 135 (W): CA 59.426 59.426 56.741 2.685 RESID 135 (W): CB 27.085 27.085 28.803 -1.718 RESID 135 (W): H 7.638 7.638 7.518 0.120 RESID 136 (K): N 119.721 119.721 123.472 -3.751 RESID 136 (K): HA 3.816 3.816 3.975 -0.159 RESID 136 (K): C 178.279 178.279 178.210 0.069 RESID 136 (K): CA 60.193 60.193 59.769 0.424 RESID 136 (K): CB 33.057 33.057 31.879 1.178 RESID 136 (K): H 6.538 6.538 8.220 -1.682 RESID 137 (E): N 115.407 115.407 115.127 0.280 RESID 137 (E): HA 4.167 4.167 4.197 -0.030 RESID 137 (E): C 176.700 176.700 177.226 -0.526 RESID 137 (E): CA 57.850 57.850 58.326 -0.476 RESID 137 (E): CB 29.160 29.160 29.027 0.133 RESID 137 (E): H 8.596 8.596 8.310 0.286 RESID 138 (N): N 116.669 116.669 116.926 -0.257 RESID 138 (N): HA 4.906 4.906 4.775 0.131 RESID 138 (N): C 173.481 173.481 175.119 -1.638 RESID 138 (N): CA 52.814 52.814 54.184 -1.369 RESID 138 (N): CB 40.837 40.837 39.718 1.119 RESID 138 (N): H 8.343 8.343 8.148 0.195 RESID 139 (I): N 120.703 120.703 120.729 -0.026 RESID 139 (I): HA 4.344 4.344 4.237 0.107 RESID 139 (I): C 175.241 175.241 174.921 0.320 RESID 139 (I): CA 60.792 60.792 60.869 -0.077 RESID 139 (I): CB 40.274 40.274 40.024 0.250 RESID 139 (I): H 7.167 7.167 7.459 -0.292 RESID 140 (S): N 123.284 123.284 120.323 2.961 RESID 140 (S): HA 4.345 4.345 4.486 -0.141 RESID 140 (S): CA 58.095 58.095 57.242 0.853 RESID 140 (S): CB 65.370 65.370 64.666 0.704 RESID 140 (S): H 8.727 8.727 8.486 0.241 RESID 142 (T): N 113.868 113.868 115.388 -1.520 RESID 142 (T): HA 3.976 3.976 4.052 -0.076 RESID 142 (T): C 177.559 177.559 176.887 0.672 RESID 142 (T): CA 66.007 66.007 66.367 -0.360 RESID 142 (T): CB 68.530 68.530 68.660 -0.130 RESID 142 (T): H 8.243 8.243 8.096 0.147 RESID 143 (S): N 120.786 120.786 118.082 2.704 RESID 143 (S): C 175.844 175.844 176.554 -0.710 RESID 143 (S): CA 62.102 62.102 61.908 0.194 RESID 143 (S): CB 63.086 63.086 63.116 -0.030 RESID 143 (S): H 7.915 7.915 8.159 -0.244 RESID 144 (T): N 120.946 120.946 117.621 3.325 RESID 144 (T): HA 4.299 4.299 4.107 0.192 RESID 144 (T): C 175.874 175.874 176.322 -0.448 RESID 144 (T): CA 67.487 67.487 65.994 1.493 RESID 144 (T): CB 68.485 68.485 68.815 -0.330 RESID 144 (T): H 8.746 8.746 8.534 0.212 RESID 145 (N): N 120.069 120.069 119.964 0.105 RESID 145 (N): HA 4.308 4.308 4.390 -0.082 RESID 145 (N): C 177.917 177.917 177.795 0.122 RESID 145 (N): CA 56.337 56.337 56.852 -0.515 RESID 145 (N): CB 38.100 38.100 38.482 -0.382 RESID 145 (N): H 7.940 7.940 8.647 -0.707 RESID 146 (S): N 116.905 116.905 116.056 0.849 RESID 146 (S): HA 3.936 3.936 4.181 -0.245 RESID 146 (S): C 176.963 176.963 176.752 0.211 RESID 146 (S): CA 61.997 61.997 61.975 0.022 RESID 146 (S): CB 62.879 62.879 62.890 -0.011 RESID 146 (S): H 7.951 7.951 7.724 0.227 RESID 147 (L): N 123.253 123.253 122.276 0.977 RESID 147 (L): HA 3.875 3.875 4.011 -0.136 RESID 147 (L): C 178.726 178.726 178.925 -0.199 RESID 147 (L): CA 58.580 58.580 58.456 0.124 RESID 147 (L): CB 40.860 40.860 41.772 -0.911 RESID 147 (L): H 8.168 8.168 7.617 0.551 RESID 148 (Q): N 118.212 118.212 117.890 0.322 RESID 148 (Q): HA 3.817 3.817 3.977 -0.160 RESID 148 (Q): C 179.686 179.686 178.685 1.001 RESID 148 (Q): CA 59.243 59.243 58.194 1.049 RESID 148 (Q): CB 27.720 27.720 27.587 0.133 RESID 148 (Q): H 8.295 8.295 8.848 -0.553 RESID 149 (K): N 120.770 120.770 120.395 0.375 RESID 149 (K): HA 3.901 3.901 3.986 -0.085 RESID 149 (K): C 178.006 178.006 179.082 -1.076 RESID 149 (K): CA 59.532 59.532 59.636 -0.104 RESID 149 (K): CB 31.892 31.892 32.129 -0.237 RESID 149 (K): H 7.955 7.955 8.011 -0.056 RESID 150 (R): N 119.244 119.244 118.731 0.513 RESID 150 (R): HA 3.840 3.840 3.922 -0.082 RESID 150 (R): C 178.858 178.858 178.740 0.118 RESID 150 (R): CA 59.371 59.371 59.547 -0.176 RESID 150 (R): CB 28.804 28.804 29.813 -1.009 RESID 150 (R): H 7.020 7.020 7.497 -0.477 RESID 151 (I): N 121.183 121.183 119.635 1.548 RESID 151 (I): HA 3.359 3.359 3.821 -0.462 RESID 151 (I): C 177.327 177.327 178.175 -0.848 RESID 151 (I): CA 67.196 67.196 62.429 4.767 RESID 151 (I): CB 38.272 38.272 36.663 1.609 RESID 151 (I): H 7.574 7.574 7.753 -0.179 RESID 152 (K): N 119.521 119.521 121.013 -1.492 RESID 152 (K): HA 3.773 3.773 3.842 -0.069 RESID 152 (K): C 178.016 178.016 178.598 -0.582 RESID 152 (K): CA 59.830 59.830 60.217 -0.387 RESID 152 (K): CB 31.581 31.581 32.409 -0.828 RESID 152 (K): H 7.629 7.629 8.311 -0.682 RESID 153 (Y): N 120.178 120.178 120.372 -0.194 RESID 153 (Y): HA 4.072 4.072 4.136 -0.064 RESID 153 (Y): C 178.195 178.195 177.805 0.390 RESID 153 (Y): CA 61.316 61.316 61.892 -0.575 RESID 153 (Y): CB 37.273 37.273 38.486 -1.213 RESID 153 (Y): H 8.407 8.407 8.144 0.263 RESID 154 (C): N 117.013 117.013 118.090 -1.077 RESID 154 (C): HA 4.072 4.072 3.970 0.102 RESID 154 (C): C 176.827 176.827 176.820 0.007 RESID 154 (C): CA 65.780 65.780 64.194 1.586 RESID 154 (C): CB 28.160 28.160 27.621 0.539 RESID 154 (C): H 8.291 8.291 7.874 0.417 RESID 155 (K): N 118.753 118.753 120.429 -1.676 RESID 155 (K): HA 3.671 3.671 3.805 -0.134 RESID 155 (K): C 179.904 179.904 178.823 1.081 RESID 155 (K): CA 60.484 60.484 59.386 1.098 RESID 155 (K): CB 31.943 31.943 32.168 -0.225 RESID 155 (K): H 7.934 7.934 8.033 -0.099 RESID 156 (I): N 123.873 123.873 121.101 2.772 RESID 156 (I): HA 3.584 3.584 3.582 0.002 RESID 156 (I): C 179.501 179.501 177.615 1.886 RESID 156 (I): CA 65.240 65.240 65.698 -0.458 RESID 156 (I): CB 37.642 37.642 37.889 -0.247 RESID 156 (I): H 8.314 8.314 8.483 -0.169 RESID 157 (Y): N 121.132 121.132 119.853 1.279 RESID 157 (Y): HA 4.165 4.165 3.949 0.216 RESID 157 (Y): C 178.558 178.558 177.449 1.109 RESID 157 (Y): CA 62.110 62.110 61.997 0.113 RESID 157 (Y): H 8.442 8.442 7.525 0.917 RESID 158 (L): N 120.964 120.964 119.713 1.251 RESID 158 (L): HA 3.912 3.912 3.821 0.091 RESID 158 (L): C 180.130 180.130 178.639 1.491 RESID 158 (L): CA 58.686 58.686 57.595 1.091 RESID 158 (L): CB 41.730 41.730 41.648 0.082 RESID 158 (L): H 8.469 8.469 7.856 0.613 RESID 159 (S): N 116.653 116.653 115.224 1.429 RESID 159 (S): HA 4.246 4.246 4.015 0.231 RESID 159 (S): CA 61.460 61.460 62.169 -0.709 RESID 159 (S): CB 62.849 62.849 62.850 -0.001 RESID 159 (S): H 7.758 7.758 8.481 -0.723 RESID 160 (K): CA 57.373 57.373 59.151 -1.778 RESID 160 (K): CB 29.832 29.832 32.032 -2.200 RESID 160 (K): H 8.425 8.425 7.367 1.058 RESID 161 (L): N 121.686 121.686 119.046 2.640 RESID 161 (L): HA 4.163 4.163 3.715 0.448 RESID 161 (L): C 180.224 180.224 179.096 1.128 RESID 161 (L): CA 57.584 57.584 57.355 0.229 RESID 161 (L): CB 41.462 41.462 41.439 0.023 RESID 161 (L): H 8.323 8.323 7.452 0.871 RESID 162 (A): N 123.102 123.102 120.339 2.763 RESID 162 (A): HA 4.130 4.130 4.067 0.063 RESID 162 (A): C 179.487 179.487 178.829 0.658 RESID 162 (A): CA 54.744 54.744 54.606 0.138 RESID 162 (A): CB 18.403 18.403 18.421 -0.018 RESID 162 (A): H 7.978 7.978 7.520 0.458 RESID 163 (K): N 116.069 116.069 117.931 -1.862 RESID 163 (K): HA 4.223 4.223 4.203 0.020 RESID 163 (K): C 176.987 176.987 177.095 -0.108 RESID 163 (K): CA 56.606 56.606 56.245 0.361 RESID 163 (K): CB 33.206 33.206 33.039 0.167 RESID 163 (K): H 7.697 7.697 7.668 0.029 RESID 164 (G): N 108.540 108.540 106.781 1.759 RESID 164 (G): C 174.721 174.721 174.089 0.632 RESID 164 (G): CA 45.791 45.791 44.927 0.864 RESID 164 (G): H 7.772 7.772 7.796 -0.024 RESID 165 (E): N 119.886 119.886 120.161 -0.275 RESID 165 (E): HA 4.050 4.050 4.327 -0.277 RESID 165 (E): C 176.027 176.027 175.051 0.976 RESID 165 (E): CA 56.853 56.853 55.089 1.764 RESID 165 (E): CB 30.338 30.338 31.002 -0.664 RESID 165 (E): H 8.065 8.065 7.874 0.191 RESID 166 (I): N 117.926 117.926 120.635 -2.709 RESID 166 (I): HA 3.902 3.902 3.929 -0.027 RESID 166 (I): C 174.138 174.138 176.832 -2.694 RESID 166 (I): CA 60.455 60.455 58.646 1.809 RESID 166 (I): CB 40.202 40.202 39.248 0.953 RESID 166 (I): H 7.282 7.282 8.122 -0.840 N HA C CA CB H RESID 3 (S): 1.219 -0.040 0.662 -0.773 0.310 -0.459 RESID 4 (N): 2.514 -0.117 -1.030 -0.400 0.270 -0.210 RESID 5 (A): 0.057 -0.562 -0.928 0.837 -0.569 0.947 RESID 6 (A): -3.959 -0.194 1.055 0.195 -0.060 0.150 RESID 7 (R): 2.055 -0.185 0.553 0.382 -0.901 -0.517 RESID 8 (V): 2.983 -0.465 -0.231 0.978 -0.444 0.420 RESID 9 (V): -0.317 -0.279 -0.163 0.463 0.271 0.345 RESID 10 (A): 0.773 -0.088 1.246 0.019 -0.389 0.018 RESID 11 (T): 3.107 -0.175 -0.702 0.235 -0.257 0.282 RESID 12 (A): 1.110 -0.078 0.123 0.477 0.908 0.152 RESID 13 (K): -1.550 ----- 1.008 -0.836 -0.685 0.374 RESID 14 (D): 1.939 0.001 1.026 0.631 -0.344 0.069 RESID 15 (F): 1.519 0.208 0.399 0.434 -1.257 0.142 RESID 16 (D): 1.785 -0.399 0.980 1.243 1.054 0.319 RESID 17 (K): -0.156 -0.043 0.451 0.208 0.072 0.063 RESID 18 (V): -6.519 0.447 -0.494 -2.240 -0.758 -0.369 RESID 19 (G): 1.608 ----- 0.229 0.453 ----- 0.038 RESID 20 (L): 3.672 -0.275 0.766 -0.559 0.314 0.012 RESID 21 (G): -2.175 ----- 0.688 0.217 ----- 0.105 RESID 22 (I): -0.810 0.199 -1.203 -1.619 -1.090 0.737 RESID 23 (I): 0.761 0.062 0.454 1.131 0.372 -0.677 RESID 24 (G): -4.706 ----- -0.436 0.815 ----- -0.204 RESID 25 (Y): 0.416 -0.640 -1.170 0.183 -0.445 -0.115 RESID 26 (Y): -2.809 -0.062 1.218 2.143 -1.377 -0.231 RESID 27 (L): 0.974 0.242 ----- 0.206 1.625 0.246 RESID 28 (Q): -0.649 -0.264 -1.388 -0.072 1.228 0.068 RESID 29 (L): 2.453 0.184 ----- 1.095 0.705 0.621 RESID 30 (Y): -0.973 ----- -1.510 -1.752 0.642 0.510 RESID 31 (A): -1.153 -0.489 0.227 0.174 -0.224 -0.040 RESID 32 (V): -1.691 -0.219 ----- 1.514 -0.736 0.347 RESID 33 (E): -0.960 0.194 0.834 0.649 ----- -0.205 RESID 34 (L): -1.128 -0.240 1.614 -0.044 -0.211 0.610 RESID 35 (I): 3.109 -0.153 1.053 0.792 0.785 0.694 RESID 36 (L): -1.406 -0.070 -0.041 -0.701 -2.195 0.565 RESID 37 (S): 2.645 -0.222 -1.287 0.710 0.142 -0.230 RESID 38 (E): 0.987 0.095 -0.304 -0.308 -0.553 -0.343 RESID 39 (E): 3.869 -0.124 0.912 1.247 -0.417 0.187 RESID 40 (D): -0.682 0.123 -0.699 -2.005 -1.009 0.005 RESID 41 (R): -3.069 -0.302 -0.069 0.409 -1.492 -0.630 RESID 42 (S): 4.515 -0.501 ----- -1.068 1.439 -0.000 RESID 43 (Q): ----- -0.043 0.851 0.592 -0.655 ----- RESID 44 (E): 0.337 0.070 0.879 0.957 -0.621 1.206 RESID 45 (M): 3.801 0.151 1.953 -1.264 0.175 0.046 RESID 46 (T): 3.313 0.168 ----- 0.552 0.863 0.684 RESID 47 (A): ----- -0.031 0.747 0.360 -0.407 0.016 RESID 48 (L): 2.707 0.247 -0.165 0.279 -0.759 0.109 RESID 49 (A): -1.458 -0.196 -0.780 0.350 -0.204 -0.069 RESID 50 (T): -1.913 0.056 -1.522 0.054 0.262 0.148 RESID 51 (E): 0.191 0.058 1.126 -0.081 -0.095 0.229 RESID 52 (L): 1.335 0.037 ----- -0.393 0.275 0.762 RESID 53 (L): -0.476 ----- 1.241 ----- ----- 0.586 RESID 54 (D): 1.755 ----- 0.703 ----- ----- -0.168 RESID 55 (T): 3.366 -0.347 ----- 0.538 -0.323 0.588 RESID 56 (I): 1.651 -0.139 ----- -0.070 0.382 1.106 RESID 57 (E): ----- ----- ----- ----- -0.121 ----- RESID 58 (A): ----- -0.091 0.297 0.351 -0.324 -0.468 RESID 59 (F): 1.979 0.029 ----- 1.742 0.578 -0.353 RESID 60 (K): ----- 0.296 0.669 0.912 0.016 ----- RESID 61 (K): 2.490 -0.219 0.994 1.708 0.630 0.093 RESID 62 (E): -0.107 -0.101 0.307 -0.182 -0.307 0.287 RESID 63 (I): 1.421 -0.158 0.355 -1.256 -1.944 0.304 RESID 64 (G): 0.960 ----- 0.217 -0.009 ----- -0.154 RESID 65 (G): 1.183 ----- -0.983 0.316 ----- -0.453 RESID 66 (E): 0.235 0.104 -1.590 -1.783 0.516 0.467 RESID 67 (S): 2.101 0.041 -1.886 -2.002 0.969 -0.311 RESID 68 (E): 1.990 0.119 -0.585 -1.599 0.464 -0.344 RESID 69 (A): 4.635 0.074 0.131 -1.138 0.474 0.626 RESID 70 (E): 2.373 -0.333 1.199 1.968 -1.080 0.788 RESID 71 (D): -2.478 0.217 -0.251 -0.946 1.549 -0.554 RESID 72 (S): 2.791 0.179 -0.982 -2.650 0.752 -0.679 RESID 73 (D): 1.357 0.304 -1.237 -2.291 1.380 -0.298 RESID 74 (K): 2.700 -0.124 -1.619 -2.284 -0.159 0.774 RESID 75 (S): 0.218 0.071 -0.398 -1.953 0.170 0.552 RESID 76 (L): 1.657 0.241 -0.616 -1.195 0.342 0.339 RESID 77 (H): 1.870 -0.046 -0.629 -0.904 0.884 -0.084 RESID 78 (V): 1.570 -0.062 ----- -0.578 0.670 -0.094 RESID 79 (M): 0.804 -0.005 -1.447 -0.832 0.718 0.100 RESID 80 (N): -0.812 -0.448 -0.090 1.091 0.702 -0.500 RESID 81 (T): -3.030 -0.216 -1.536 -0.650 0.117 -0.202 RESID 82 (L): -0.927 -0.107 -0.310 -0.646 -0.115 -0.083 RESID 83 (I): 2.729 0.370 -0.928 -0.316 -0.314 0.001 RESID 84 (H): 0.814 0.061 0.447 1.638 0.516 -0.370 RESID 85 (D): 2.043 -0.287 -1.033 0.324 -0.436 0.773 RESID 86 (Q): -3.630 -0.194 0.894 -1.000 0.112 0.001 RESID 87 (E): 0.808 0.210 -0.667 -0.130 0.088 0.067 RESID 88 (K): 1.160 -0.346 1.435 0.285 0.445 -1.127 RESID 89 (A): 1.625 -0.481 -2.114 0.778 0.373 1.049 RESID 90 (K): -0.503 0.103 -1.035 -0.833 -2.338 -0.830 RESID 91 (I): 0.330 -0.312 0.090 -0.881 0.597 -0.971 RESID 92 (Y): 0.442 0.047 1.209 -0.806 0.347 0.118 RESID 93 (M): 0.846 -0.116 1.589 -1.722 -1.986 -0.121 RESID 94 (L): 3.389 -0.226 -1.002 0.726 0.041 -0.025 RESID 95 (N): 1.533 -0.098 ----- 0.188 -0.428 0.496 RESID 96 (F): ----- 0.378 ----- 0.538 ----- 0.388 RESID 97 (T): 3.391 -0.538 -0.748 1.505 ----- -0.695 RESID 98 (M): -1.564 0.340 0.537 -2.367 -2.647 0.380 RESID 99 (S): -1.068 0.117 -0.029 0.240 -0.537 -0.256 RESID 100 (L): 1.472 -0.116 -0.396 0.815 -0.009 -0.924 RESID 101 (Y): 0.740 0.221 -0.520 -0.728 0.839 -0.014 RESID 102 (N): 0.188 -0.101 1.392 0.135 -0.442 0.601 RESID 103 (E): 1.414 0.169 1.237 0.205 0.184 -0.381 RESID 104 (K): -0.808 0.051 -0.358 -2.133 -2.865 0.284 RESID 105 (L): 2.636 0.113 1.688 0.369 -0.335 0.798 RESID 106 (K): 1.436 0.087 -0.288 -0.476 -0.071 -0.568 RESID 107 (Q): 1.565 -0.121 -0.747 -0.458 -1.626 -0.588 RESID 108 (L): 0.795 -0.031 0.850 0.774 -0.683 0.546 RESID 109 (K): 2.048 0.069 -0.379 0.155 -0.436 -0.281 RESID 110 (D): 0.367 0.044 0.534 0.702 1.192 -0.581 RESID 111 (G): 4.804 ----- ----- -0.719 ----- 0.697 RESID 112 (P): ----- 0.419 -0.557 -0.757 2.098 ----- RESID 113 (W): 1.344 -0.035 -0.524 0.837 -3.124 0.234 RESID 114 (D): -0.748 -0.141 ----- -0.520 -1.338 -1.349 RESID 115 (V): 0.301 0.047 0.324 -0.530 -0.415 -0.200 RESID 116 (M): 1.623 0.069 0.837 -1.292 -1.205 -0.413 RESID 117 (L): 4.774 0.222 -0.163 0.248 -1.534 0.692 RESID 118 (K): 0.162 -0.153 -1.012 0.279 -0.120 -0.357 RESID 119 (R): -1.137 -0.064 1.343 0.206 -0.141 0.316 RESID 120 (S): 2.656 -0.118 -0.372 1.244 0.281 0.750 RESID 121 (L): 1.170 0.099 1.433 0.954 -1.099 0.482 RESID 122 (W): 1.213 -0.003 -1.092 0.534 0.579 0.085 RESID 123 (C): 0.575 -0.202 -0.336 0.457 -0.010 0.110 RESID 124 (C): -2.666 -0.254 -1.044 0.807 -0.044 0.287 RESID 125 (I): -0.573 -0.109 1.758 1.940 0.284 0.235 RESID 126 (D): 4.324 0.179 -0.827 1.480 0.217 0.964 RESID 127 (L): 1.694 -0.112 0.361 0.709 0.229 1.049 RESID 128 (F): -2.009 0.180 1.098 -0.675 -0.512 0.876 RESID 129 (S): -0.858 -0.311 -1.615 0.748 ----- -0.578 RESID 130 (C): 5.434 -0.173 -1.340 -0.904 -0.098 -0.352 RESID 131 (I): -2.292 0.099 -1.220 -0.367 1.412 0.365 RESID 132 (L): -3.932 -0.032 -0.491 -0.868 0.618 -0.330 RESID 133 (H): -1.490 -0.107 0.788 -0.112 3.042 -0.118 RESID 134 (L): -1.284 -0.209 0.124 -0.258 -1.749 1.130 RESID 135 (W): -0.513 0.335 -3.166 2.685 -1.718 0.120 RESID 136 (K): -3.751 -0.159 0.069 0.424 1.178 -1.682 RESID 137 (E): 0.280 -0.030 -0.526 -0.476 0.133 0.286 RESID 138 (N): -0.257 0.131 -1.638 -1.369 1.119 0.195 RESID 139 (I): -0.026 0.107 0.320 -0.077 0.250 -0.292 RESID 140 (S): 2.961 -0.141 ----- 0.853 0.704 0.241 RESID 142 (T): -1.520 -0.076 0.672 -0.360 -0.130 0.147 RESID 143 (S): 2.704 ----- -0.710 0.194 -0.030 -0.244 RESID 144 (T): 3.325 0.192 -0.448 1.493 -0.330 0.212 RESID 145 (N): 0.105 -0.082 0.122 -0.515 -0.382 -0.707 RESID 146 (S): 0.849 -0.245 0.211 0.022 -0.011 0.227 RESID 147 (L): 0.977 -0.136 -0.199 0.124 -0.911 0.551 RESID 148 (Q): 0.322 -0.160 1.001 1.049 0.133 -0.553 RESID 149 (K): 0.375 -0.085 -1.076 -0.104 -0.237 -0.056 RESID 150 (R): 0.513 -0.082 0.118 -0.176 -1.009 -0.477 RESID 151 (I): 1.548 -0.462 -0.848 4.767 1.609 -0.179 RESID 152 (K): -1.492 -0.069 -0.582 -0.387 -0.828 -0.682 RESID 153 (Y): -0.194 -0.064 0.390 -0.575 -1.213 0.263 RESID 154 (C): -1.077 0.102 0.007 1.586 0.539 0.417 RESID 155 (K): -1.676 -0.134 1.081 1.098 -0.225 -0.099 RESID 156 (I): 2.772 0.002 1.886 -0.458 -0.247 -0.169 RESID 157 (Y): 1.279 0.216 1.109 0.113 ----- 0.917 RESID 158 (L): 1.251 0.091 1.491 1.091 0.082 0.613 RESID 159 (S): 1.429 0.231 ----- -0.709 -0.001 -0.723 RESID 160 (K): ----- ----- ----- -1.778 -2.200 1.058 RESID 161 (L): 2.640 0.448 1.128 0.229 0.023 0.871 RESID 162 (A): 2.763 0.063 0.658 0.138 -0.018 0.458 RESID 163 (K): -1.862 0.020 -0.108 0.361 0.167 0.029 RESID 164 (G): 1.759 ----- 0.632 0.864 ----- -0.024 RESID 165 (E): -0.275 -0.277 0.976 1.764 -0.664 0.191 RESID 166 (I): -2.709 -0.027 -2.694 1.809 0.953 -0.840 DATA CS_STAT_INFO N RMS: 2.142 ppm Count: 156 Average Difference: -0.624 +/- 2.056 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 150 Average Difference: 0.042 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 146 Average Difference: 0.010 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 161 Average Difference: -0.042 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 150 Average Difference: 0.108 +/- 0.940 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 160 Average Difference: -0.070 +/- 0.517 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.828 -1.017 RESID 2 (A): HA 4.023 4.023 4.030 -0.007 RESID 2 (A): C 179.915 179.915 179.263 0.652 RESID 2 (A): CA 55.117 55.117 55.434 -0.317 RESID 2 (A): CB 18.539 18.539 18.262 0.277 RESID 2 (A): H 8.509 8.509 8.320 0.189 RESID 3 (S): N 115.308 115.308 114.469 0.839 RESID 3 (S): HA 4.097 4.097 4.184 -0.087 RESID 3 (S): C 176.706 176.706 176.118 0.588 RESID 3 (S): CA 60.665 60.665 61.028 -0.363 RESID 3 (S): CB 62.710 62.710 62.197 0.513 RESID 3 (S): H 7.996 7.996 8.459 -0.463 RESID 4 (N): N 122.688 122.688 121.095 1.593 RESID 4 (N): HA 4.304 4.304 4.463 -0.159 RESID 4 (N): C 176.258 176.258 177.654 -1.396 RESID 4 (N): CA 55.701 55.701 56.032 -0.331 RESID 4 (N): CB 38.177 38.177 37.536 0.640 RESID 4 (N): H 8.075 8.075 8.308 -0.233 RESID 5 (A): N 121.900 121.900 122.494 -0.594 RESID 5 (A): HA 3.575 3.575 4.156 -0.581 RESID 5 (A): C 178.475 178.475 179.333 -0.858 RESID 5 (A): CA 55.833 55.833 54.966 0.867 RESID 5 (A): CB 17.615 17.615 18.175 -0.560 RESID 5 (A): H 8.659 8.659 7.765 0.894 RESID 6 (A): N 117.768 117.768 121.837 -4.069 RESID 6 (A): HA 3.787 3.787 3.968 -0.181 RESID 6 (A): C 180.494 180.494 179.438 1.056 RESID 6 (A): CA 55.350 55.350 55.122 0.228 RESID 6 (A): CB 17.902 17.902 18.205 -0.303 RESID 6 (A): H 7.864 7.864 7.900 -0.036 RESID 7 (R): N 121.173 121.173 118.961 2.212 RESID 7 (R): HA 3.903 3.903 4.080 -0.177 RESID 7 (R): C 179.189 179.189 178.503 0.686 RESID 7 (R): CA 59.312 59.312 58.286 1.026 RESID 7 (R): CB 29.222 29.222 29.739 -0.517 RESID 7 (R): H 7.514 7.514 7.941 -0.427 RESID 8 (V): N 122.979 122.979 120.337 2.642 RESID 8 (V): HA 3.253 3.253 3.599 -0.346 RESID 8 (V): C 177.821 177.821 177.993 -0.172 RESID 8 (V): CA 67.772 67.772 67.047 0.725 RESID 8 (V): CB 31.441 31.441 31.669 -0.228 RESID 8 (V): H 8.101 8.101 7.705 0.396 RESID 9 (V): N 119.801 119.801 119.984 -0.183 RESID 9 (V): HA 3.266 3.266 3.545 -0.279 RESID 9 (V): C 177.373 177.373 177.832 -0.459 RESID 9 (V): CA 67.484 67.484 66.827 0.657 RESID 9 (V): CB 31.625 31.625 30.843 0.781 RESID 9 (V): H 8.362 8.362 8.116 0.246 RESID 10 (A): N 122.360 122.360 122.015 0.345 RESID 10 (A): HA 3.936 3.936 4.061 -0.125 RESID 10 (A): C 180.762 180.762 179.662 1.100 RESID 10 (A): CA 55.444 55.444 55.477 -0.033 RESID 10 (A): CB 17.737 17.737 18.245 -0.508 RESID 10 (A): H 7.776 7.776 7.871 -0.095 RESID 11 (T): N 117.376 117.376 114.603 2.773 RESID 11 (T): HA 3.816 3.816 4.076 -0.260 RESID 11 (T): C 175.775 175.775 176.287 -0.512 RESID 11 (T): CA 66.509 66.509 66.307 0.202 RESID 11 (T): CB 68.588 68.588 68.738 -0.150 RESID 11 (T): H 8.180 8.180 8.221 -0.041 RESID 12 (A): N 125.308 125.308 124.263 1.045 RESID 12 (A): HA 3.997 3.997 3.615 0.382 RESID 12 (A): C 179.399 179.399 179.229 0.170 RESID 12 (A): CA 56.076 56.076 55.431 0.645 RESID 12 (A): CB 19.244 19.244 18.161 1.083 RESID 12 (A): H 8.671 8.671 8.558 0.113 RESID 13 (K): N 116.977 116.977 118.444 -1.467 RESID 13 (K): C 179.646 179.646 178.728 0.918 RESID 13 (K): CA 58.921 58.921 59.792 -0.871 RESID 13 (K): CB 31.443 31.443 32.164 -0.721 RESID 13 (K): H 8.061 8.061 7.742 0.319 RESID 14 (D): N 121.988 121.988 119.966 2.022 RESID 14 (D): HA 4.353 4.353 4.474 -0.121 RESID 14 (D): C 179.446 179.446 178.709 0.737 RESID 14 (D): CA 57.509 57.509 57.036 0.473 RESID 14 (D): CB 40.001 40.001 40.625 -0.624 RESID 14 (D): H 7.669 7.669 7.686 -0.017 RESID 15 (F): N 119.588 119.588 118.315 1.273 RESID 15 (F): HA 4.344 4.344 4.192 0.152 RESID 15 (F): C 178.373 178.373 178.092 0.281 RESID 15 (F): CA 62.237 62.237 60.943 1.294 RESID 15 (F): CB 37.496 37.496 38.527 -1.031 RESID 15 (F): H 7.913 7.913 8.287 -0.374 RESID 16 (D): N 121.705 121.705 119.826 1.879 RESID 16 (D): HA 3.995 3.995 4.354 -0.359 RESID 16 (D): C 180.071 180.071 178.381 1.690 RESID 16 (D): CA 58.149 58.149 56.953 1.196 RESID 16 (D): CB 41.487 41.487 40.481 1.006 RESID 16 (D): H 8.324 8.324 7.939 0.385 RESID 17 (K): N 118.825 118.825 118.658 0.167 RESID 17 (K): HA 4.037 4.037 4.087 -0.050 RESID 17 (K): C 178.407 178.407 178.256 0.151 RESID 17 (K): CA 59.061 59.061 58.838 0.223 RESID 17 (K): CB 32.584 32.584 32.529 0.055 RESID 17 (K): H 7.834 7.834 7.638 0.196 RESID 18 (V): N 110.562 110.562 116.878 -6.316 RESID 18 (V): HA 4.516 4.516 4.035 0.481 RESID 18 (V): C 176.144 176.144 176.362 -0.218 RESID 18 (V): CA 60.874 60.874 62.987 -2.113 RESID 18 (V): CB 31.160 31.160 31.943 -0.783 RESID 18 (V): H 7.185 7.185 7.416 -0.231 RESID 19 (G): N 109.272 109.272 107.080 2.192 RESID 19 (G): C 175.043 175.043 174.829 0.214 RESID 19 (G): CA 45.831 45.831 45.256 0.575 RESID 19 (G): H 7.723 7.723 7.549 0.174 RESID 20 (L): N 125.428 125.428 121.479 3.949 RESID 20 (L): HA 4.320 4.320 4.554 -0.234 RESID 20 (L): C 177.949 177.949 177.196 0.753 RESID 20 (L): CA 52.804 52.804 53.399 -0.595 RESID 20 (L): CB 39.917 39.917 39.450 0.467 RESID 20 (L): H 8.083 8.083 8.143 -0.060 RESID 21 (G): N 107.804 107.804 109.885 -2.081 RESID 21 (G): C 176.278 176.278 175.434 0.844 RESID 21 (G): CA 47.294 47.294 46.880 0.414 RESID 21 (G): H 7.982 7.982 7.844 0.138 RESID 22 (I): N 121.319 121.319 121.497 -0.178 RESID 22 (I): HA 3.910 3.910 3.665 0.245 RESID 22 (I): C 176.604 176.604 177.868 -1.264 RESID 22 (I): CA 61.446 61.446 63.142 -1.696 RESID 22 (I): CB 35.566 35.566 36.799 -1.233 RESID 22 (I): H 8.478 8.478 7.835 0.643 RESID 23 (I): N 120.377 120.377 119.640 0.737 RESID 23 (I): HA 3.713 3.713 3.854 -0.141 RESID 23 (I): C 178.581 178.581 178.053 0.528 RESID 23 (I): CA 64.246 64.246 65.352 -1.106 RESID 23 (I): CB 36.199 36.199 37.381 -1.182 RESID 23 (I): H 6.869 6.869 7.616 -0.747 RESID 24 (G): N 103.449 103.449 108.880 -5.431 RESID 24 (G): C 175.308 175.308 175.585 -0.277 RESID 24 (G): CA 47.943 47.943 47.332 0.611 RESID 24 (G): H 7.488 7.488 7.904 -0.416 RESID 25 (Y): N 124.685 124.685 124.374 0.311 RESID 25 (Y): HA 3.666 3.666 4.208 -0.542 RESID 25 (Y): C 176.208 176.208 177.498 -1.290 RESID 25 (Y): CA 61.371 61.371 61.425 -0.054 RESID 25 (Y): CB 38.267 38.267 38.816 -0.549 RESID 25 (Y): H 7.931 7.931 8.279 -0.348 RESID 26 (Y): N 117.001 117.001 120.007 -3.006 RESID 26 (Y): HA 3.941 3.941 4.112 -0.171 RESID 26 (Y): C 178.753 178.753 177.536 1.217 RESID 26 (Y): CA 64.260 64.260 61.760 2.501 RESID 26 (Y): CB 37.521 37.521 38.941 -1.420 RESID 26 (Y): H 7.693 7.693 7.982 -0.289 RESID 27 (L): N 118.657 118.657 118.879 -0.222 RESID 27 (L): HA 4.311 4.311 3.978 0.333 RESID 27 (L): CA 58.297 58.297 57.925 0.372 RESID 27 (L): CB 42.723 42.723 41.202 1.521 RESID 27 (L): H 8.339 8.339 8.818 -0.479 RESID 28 (Q): N 118.593 118.593 118.993 -0.400 RESID 28 (Q): HA 3.651 3.651 3.904 -0.253 RESID 28 (Q): C 177.282 177.282 178.641 -1.359 RESID 28 (Q): CA 58.829 58.829 58.883 -0.054 RESID 28 (Q): CB 29.648 29.648 28.506 1.141 RESID 28 (Q): H 7.970 7.970 8.215 -0.245 RESID 29 (L): N 122.111 122.111 119.862 2.249 RESID 29 (L): HA 3.944 3.944 3.768 0.176 RESID 29 (L): CA 58.666 58.666 57.654 1.012 RESID 29 (L): CB 42.008 42.008 41.408 0.600 RESID 29 (L): H 7.979 7.979 7.521 0.458 RESID 30 (Y): N 119.283 119.283 120.012 -0.729 RESID 30 (Y): C 175.775 175.775 177.186 -1.411 RESID 30 (Y): CA 59.094 59.094 60.776 -1.681 RESID 30 (Y): CB 39.073 39.073 38.258 0.815 RESID 30 (Y): H 8.093 8.093 7.565 0.528 RESID 31 (A): N 121.327 121.327 121.976 -0.649 RESID 31 (A): HA 3.368 3.368 3.884 -0.516 RESID 31 (A): C 178.955 178.955 179.145 -0.190 RESID 31 (A): CA 55.547 55.547 55.179 0.368 RESID 31 (A): CB 17.963 17.963 17.826 0.136 RESID 31 (A): H 8.394 8.394 7.965 0.429 RESID 32 (V): N 116.757 116.757 118.434 -1.677 RESID 32 (V): HA 3.260 3.260 3.553 -0.293 RESID 32 (V): CA 67.662 67.662 65.662 2.000 RESID 32 (V): CB 30.971 30.971 31.655 -0.684 RESID 32 (V): H 8.020 8.020 7.580 0.440 RESID 33 (E): N 118.775 118.775 119.780 -1.005 RESID 33 (E): HA 3.989 3.989 3.819 0.170 RESID 33 (E): C 179.746 179.746 178.881 0.865 RESID 33 (E): CA 60.003 60.003 59.492 0.511 RESID 33 (E): H 7.358 7.358 7.619 -0.261 RESID 34 (L): N 120.632 120.632 120.667 -0.035 RESID 34 (L): HA 3.649 3.649 3.840 -0.191 RESID 34 (L): C 180.336 180.336 177.910 2.426 RESID 34 (L): CA 57.675 57.675 57.628 0.047 RESID 34 (L): CB 41.588 41.588 41.716 -0.128 RESID 34 (L): H 8.390 8.390 7.727 0.663 RESID 35 (I): N 121.240 121.240 118.189 3.051 RESID 35 (I): HA 3.542 3.542 3.820 -0.278 RESID 35 (I): C 178.604 178.604 178.941 -0.337 RESID 35 (I): CA 65.547 65.547 64.884 0.663 RESID 35 (I): CB 38.731 38.731 37.979 0.752 RESID 35 (I): H 8.129 8.129 7.438 0.691 RESID 36 (L): N 115.637 115.637 119.419 -3.782 RESID 36 (L): HA 4.008 4.008 4.044 -0.036 RESID 36 (L): C 178.001 178.001 178.099 -0.098 RESID 36 (L): CA 56.076 56.076 57.188 -1.112 RESID 36 (L): CB 39.934 39.934 41.502 -1.568 RESID 36 (L): H 8.416 8.416 7.947 0.469 RESID 37 (S): N 114.106 114.106 110.141 3.965 RESID 37 (S): HA 3.991 3.991 4.348 -0.357 RESID 37 (S): C 173.997 173.997 173.804 0.193 RESID 37 (S): CA 60.311 60.311 59.353 0.958 RESID 37 (S): CB 63.746 63.746 63.433 0.313 RESID 37 (S): H 7.517 7.517 7.785 -0.268 RESID 38 (E): N 123.003 123.003 121.129 1.874 RESID 38 (E): HA 4.369 4.369 4.337 0.032 RESID 38 (E): C 175.780 175.780 176.063 -0.283 RESID 38 (E): CA 55.365 55.365 55.497 -0.132 RESID 38 (E): CB 30.293 30.293 31.252 -0.959 RESID 38 (E): H 7.151 7.151 7.428 -0.277 RESID 39 (E): N 126.166 126.166 122.503 3.663 RESID 39 (E): HA 4.009 4.009 4.156 -0.147 RESID 39 (E): C 176.652 176.652 175.891 0.761 RESID 39 (E): CA 58.198 58.198 56.662 1.536 RESID 39 (E): CB 30.035 30.035 30.268 -0.233 RESID 39 (E): H 8.587 8.587 8.494 0.093 RESID 40 (D): N 120.047 120.047 121.385 -1.338 RESID 40 (D): HA 4.550 4.550 4.484 0.066 RESID 40 (D): C 175.035 175.035 175.867 -0.832 RESID 40 (D): CA 53.368 53.368 55.195 -1.827 RESID 40 (D): CB 40.023 40.023 40.640 -0.617 RESID 40 (D): H 8.504 8.504 8.579 -0.075 RESID 41 (R): N 120.671 120.671 121.859 -1.188 RESID 41 (R): HA 4.389 4.389 4.693 -0.304 RESID 41 (R): C 175.755 175.755 175.919 -0.164 RESID 41 (R): CA 55.008 55.008 54.578 0.430 RESID 41 (R): CB 31.549 31.549 32.720 -1.171 RESID 41 (R): H 7.672 7.672 8.189 -0.517 RESID 42 (S): N 120.330 120.330 115.485 4.845 RESID 42 (S): HA 3.837 3.837 4.384 -0.547 RESID 42 (S): CA 57.326 57.326 58.041 -0.715 RESID 42 (S): CB 65.762 65.762 64.196 1.566 RESID 42 (S): H 8.544 8.544 8.546 -0.002 RESID 43 (Q): HA 3.989 3.989 3.995 -0.006 RESID 43 (Q): C 178.907 178.907 178.067 0.840 RESID 43 (Q): CA 59.370 59.370 58.615 0.754 RESID 43 (Q): CB 27.963 27.963 28.635 -0.672 RESID 44 (E): N 120.328 120.328 119.966 0.362 RESID 44 (E): HA 4.013 4.013 3.941 0.072 RESID 44 (E): C 179.824 179.824 178.950 0.874 RESID 44 (E): CA 60.045 60.045 59.035 1.010 RESID 44 (E): CB 28.648 28.648 29.288 -0.640 RESID 44 (E): H 8.938 8.938 7.691 1.247 RESID 45 (M): N 121.030 121.030 117.350 3.680 RESID 45 (M): HA 4.412 4.412 4.273 0.139 RESID 45 (M): C 180.357 180.357 178.201 2.156 RESID 45 (M): CA 57.209 57.209 58.545 -1.336 RESID 45 (M): CB 32.436 32.436 32.031 0.405 RESID 45 (M): H 7.756 7.756 7.889 -0.133 RESID 46 (T): N 120.008 120.008 116.920 3.088 RESID 46 (T): HA 4.071 4.071 3.870 0.201 RESID 46 (T): CA 67.096 67.096 67.016 0.080 RESID 46 (T): CB 68.954 68.954 68.525 0.429 RESID 46 (T): H 8.187 8.187 7.349 0.838 RESID 47 (A): HA 4.109 4.109 4.120 -0.011 RESID 47 (A): C 180.118 180.118 179.235 0.883 RESID 47 (A): CA 55.339 55.339 54.916 0.423 RESID 47 (A): CB 17.832 17.832 18.372 -0.540 RESID 47 (A): H 8.238 8.238 7.991 0.247 RESID 48 (L): N 122.093 122.093 120.751 1.342 RESID 48 (L): HA 4.263 4.263 4.064 0.200 RESID 48 (L): C 179.103 179.103 178.595 0.508 RESID 48 (L): CA 57.740 57.740 57.449 0.291 RESID 48 (L): CB 40.796 40.796 41.677 -0.881 RESID 48 (L): H 7.778 7.778 7.592 0.186 RESID 49 (A): N 120.130 120.130 120.602 -0.472 RESID 49 (A): HA 3.721 3.721 3.923 -0.202 RESID 49 (A): C 178.676 178.676 179.494 -0.818 RESID 49 (A): CA 55.721 55.721 55.344 0.377 RESID 49 (A): CB 17.827 17.827 18.077 -0.250 RESID 49 (A): H 8.432 8.432 8.348 0.084 RESID 50 (T): N 113.333 113.333 115.397 -2.064 RESID 50 (T): HA 3.895 3.895 3.824 0.071 RESID 50 (T): C 174.948 174.948 176.495 -1.547 RESID 50 (T): CA 67.334 67.334 67.288 0.046 RESID 50 (T): CB 68.864 68.864 68.597 0.267 RESID 50 (T): H 7.857 7.857 7.690 0.167 RESID 51 (E): N 122.698 122.698 122.325 0.373 RESID 51 (E): HA 4.068 4.068 4.031 0.037 RESID 51 (E): C 179.997 179.997 178.856 1.141 RESID 51 (E): CA 59.433 59.433 59.412 0.021 RESID 51 (E): CB 29.517 29.517 29.558 -0.041 RESID 51 (E): H 7.817 7.817 7.637 0.180 RESID 52 (L): N 121.100 121.100 119.574 1.526 RESID 52 (L): HA 4.129 4.129 4.029 0.100 RESID 52 (L): CA 57.889 57.889 57.660 0.229 RESID 52 (L): CB 41.947 41.947 41.673 0.274 RESID 52 (L): H 8.628 8.628 7.734 0.894 RESID 53 (L): N 119.935 119.935 120.142 -0.207 RESID 53 (L): C 179.671 179.671 178.106 1.565 RESID 53 (L): H 8.303 8.303 7.746 0.557 RESID 54 (D): N 120.339 120.339 118.543 1.796 RESID 54 (D): C 179.106 179.106 178.374 0.732 RESID 54 (D): H 7.901 7.901 8.000 -0.099 RESID 55 (T): N 120.237 120.237 116.688 3.549 RESID 55 (T): HA 3.696 3.696 4.063 -0.367 RESID 55 (T): CA 67.340 67.340 66.850 0.490 RESID 55 (T): CB 68.151 68.151 68.499 -0.348 RESID 55 (T): H 8.262 8.262 7.909 0.353 RESID 56 (I): N 123.953 123.953 122.148 1.805 RESID 56 (I): HA 3.843 3.843 4.053 -0.210 RESID 56 (I): CA 65.894 65.894 65.643 0.251 RESID 56 (I): CB 38.133 38.133 37.735 0.398 RESID 56 (I): H 8.930 8.930 7.844 1.086 RESID 57 (E): CB 29.581 29.581 29.331 0.250 RESID 58 (A): HA 4.031 4.031 4.130 -0.099 RESID 58 (A): C 179.875 179.875 179.517 0.358 RESID 58 (A): CA 55.266 55.266 54.967 0.299 RESID 58 (A): CB 17.985 17.985 18.338 -0.353 RESID 58 (A): H 7.764 7.764 8.182 -0.418 RESID 59 (F): N 121.988 121.988 119.744 2.244 RESID 59 (F): HA 4.226 4.226 4.196 0.030 RESID 59 (F): CA 61.439 61.439 59.810 1.629 RESID 59 (F): CB 39.363 39.363 38.753 0.610 RESID 59 (F): H 8.159 8.159 8.218 -0.059 RESID 60 (K): HA 3.541 3.541 3.300 0.241 RESID 60 (K): C 179.438 179.438 178.827 0.611 RESID 60 (K): CA 60.136 60.136 59.266 0.870 RESID 60 (K): CB 32.058 32.058 32.081 -0.023 RESID 61 (K): N 119.262 119.262 117.136 2.126 RESID 61 (K): HA 3.945 3.945 4.171 -0.226 RESID 61 (K): C 178.730 178.730 177.685 1.045 RESID 61 (K): CA 59.042 59.042 57.372 1.670 RESID 61 (K): CB 32.642 32.642 32.002 0.640 RESID 61 (K): H 7.832 7.832 8.209 -0.377 RESID 62 (E): N 120.790 120.790 120.816 -0.026 RESID 62 (E): HA 3.935 3.935 4.029 -0.094 RESID 62 (E): C 178.424 178.424 177.966 0.458 RESID 62 (E): CA 58.714 58.714 58.949 -0.235 RESID 62 (E): CB 29.230 29.230 29.525 -0.295 RESID 62 (E): H 7.982 7.982 7.730 0.252 RESID 63 (I): N 118.463 118.463 116.696 1.767 RESID 63 (I): HA 3.689 3.689 3.916 -0.227 RESID 63 (I): C 177.555 177.555 177.690 -0.135 RESID 63 (I): CA 61.499 61.499 61.859 -0.360 RESID 63 (I): CB 36.524 36.524 37.484 -0.960 RESID 63 (I): H 7.732 7.732 7.381 0.351 RESID 64 (G): N 107.973 107.973 107.881 0.092 RESID 64 (G): C 175.271 175.271 174.961 0.310 RESID 64 (G): CA 45.902 45.902 46.378 -0.476 RESID 64 (G): H 7.661 7.661 7.984 -0.323 RESID 65 (G): N 108.464 108.464 107.331 1.133 RESID 65 (G): C 174.800 174.800 176.043 -1.243 RESID 65 (G): CA 45.646 45.646 45.655 -0.009 RESID 65 (G): H 7.808 7.808 8.111 -0.303 RESID 66 (E): N 121.162 121.162 121.301 -0.139 RESID 66 (E): HA 4.105 4.105 4.065 0.040 RESID 66 (E): C 177.230 177.230 178.111 -0.881 RESID 66 (E): CA 57.224 57.224 59.042 -1.818 RESID 66 (E): CB 29.992 29.992 29.299 0.693 RESID 66 (E): H 8.203 8.203 7.825 0.378 RESID 67 (S): N 116.468 116.468 113.654 2.814 RESID 67 (S): HA 4.249 4.249 4.215 0.034 RESID 67 (S): C 174.640 174.640 176.218 -1.578 RESID 67 (S): CA 58.930 58.930 60.787 -1.857 RESID 67 (S): CB 63.912 63.912 63.118 0.794 RESID 67 (S): H 8.206 8.206 7.988 0.218 RESID 68 (E): N 122.400 122.400 121.907 0.493 RESID 68 (E): HA 4.153 4.153 4.047 0.106 RESID 68 (E): C 176.349 176.349 177.125 -0.776 RESID 68 (E): CA 56.823 56.823 58.511 -1.688 RESID 68 (E): CB 29.981 29.981 29.381 0.600 RESID 68 (E): H 8.168 8.168 8.417 -0.249 RESID 69 (A): N 124.342 124.342 120.455 3.887 RESID 69 (A): HA 4.188 4.188 4.126 0.062 RESID 69 (A): C 178.027 178.027 177.648 0.379 RESID 69 (A): CA 52.558 52.558 53.798 -1.240 RESID 69 (A): CB 19.492 19.492 19.090 0.402 RESID 69 (A): H 7.939 7.939 7.483 0.456 RESID 70 (E): N 121.059 121.059 118.582 2.477 RESID 70 (E): HA 4.114 4.114 4.384 -0.270 RESID 70 (E): C 176.519 176.519 175.392 1.127 RESID 70 (E): CA 57.304 57.304 55.514 1.790 RESID 70 (E): CB 29.827 29.827 30.551 -0.724 RESID 70 (E): H 8.430 8.430 7.626 0.804 RESID 71 (D): N 120.274 120.274 123.797 -3.523 RESID 71 (D): HA 4.532 4.532 4.356 0.176 RESID 71 (D): C 176.369 176.369 176.532 -0.163 RESID 71 (D): CA 54.251 54.251 55.283 -1.032 RESID 71 (D): CB 40.840 40.840 39.456 1.384 RESID 71 (D): H 8.305 8.305 8.842 -0.537 RESID 72 (S): N 116.165 116.165 113.415 2.750 RESID 72 (S): HA 4.241 4.241 4.010 0.231 RESID 72 (S): C 174.567 174.567 175.534 -0.967 RESID 72 (S): CA 59.031 59.031 61.604 -2.573 RESID 72 (S): CB 64.040 64.040 63.277 0.763 RESID 72 (S): H 7.964 7.964 8.610 -0.646 RESID 73 (D): N 122.440 122.440 119.968 2.472 RESID 73 (D): HA 4.534 4.534 4.207 0.327 RESID 73 (D): C 176.882 176.882 177.805 -0.923 RESID 73 (D): CA 54.443 54.443 56.850 -2.407 RESID 73 (D): CB 41.336 41.336 39.605 1.731 RESID 73 (D): H 8.392 8.392 8.571 -0.179 RESID 74 (K): N 123.270 123.270 120.618 2.652 RESID 74 (K): HA 4.093 4.093 4.151 -0.057 RESID 74 (K): C 177.608 177.608 178.916 -1.308 RESID 74 (K): CA 57.465 57.465 59.623 -2.158 RESID 74 (K): CB 32.146 32.146 32.470 -0.324 RESID 74 (K): H 8.317 8.317 7.726 0.591 RESID 75 (S): N 116.557 116.557 115.922 0.635 RESID 75 (S): HA 4.197 4.197 4.261 -0.064 RESID 75 (S): C 175.988 175.988 176.630 -0.642 RESID 75 (S): CA 60.434 60.434 61.883 -1.448 RESID 75 (S): CB 63.172 63.172 62.370 0.802 RESID 75 (S): H 8.387 8.387 7.825 0.562 RESID 76 (L): N 123.910 123.910 123.158 0.752 RESID 76 (L): HA 4.170 4.170 3.962 0.208 RESID 76 (L): C 178.083 178.083 178.976 -0.893 RESID 76 (L): CA 56.492 56.492 57.791 -1.299 RESID 76 (L): CB 41.697 41.697 41.279 0.418 RESID 76 (L): H 8.059 8.059 7.735 0.324 RESID 77 (H): N 120.620 120.620 118.697 1.923 RESID 77 (H): HA 4.288 4.288 4.350 -0.062 RESID 77 (H): C 177.667 177.667 178.538 -0.871 RESID 77 (H): CA 58.422 58.422 59.698 -1.276 RESID 77 (H): CB 30.264 30.264 29.430 0.834 RESID 77 (H): H 7.936 7.936 8.136 -0.200 RESID 78 (V): N 121.774 121.774 120.179 1.595 RESID 78 (V): HA 3.677 3.677 3.618 0.059 RESID 78 (V): CA 65.606 65.606 66.842 -1.236 RESID 78 (V): CB 31.864 31.864 31.789 0.075 RESID 78 (V): H 7.916 7.916 8.042 -0.126 RESID 79 (M): N 119.660 119.660 118.309 1.351 RESID 79 (M): HA 3.925 3.925 4.029 -0.104 RESID 79 (M): C 177.077 177.077 178.659 -1.582 RESID 79 (M): CA 58.862 58.862 59.534 -0.672 RESID 79 (M): CB 32.852 32.852 32.337 0.515 RESID 79 (M): H 8.149 8.149 7.896 0.253 RESID 80 (N): N 117.337 117.337 118.441 -1.104 RESID 80 (N): HA 4.138 4.138 4.938 -0.800 RESID 80 (N): C 178.133 178.133 178.557 -0.424 RESID 80 (N): CA 57.039 57.039 56.206 0.833 RESID 80 (N): CB 38.996 38.996 38.133 0.863 RESID 80 (N): H 8.202 8.202 8.796 -0.594 RESID 81 (T): N 115.517 115.517 119.372 -3.855 RESID 81 (T): HA 3.896 3.896 4.160 -0.264 RESID 81 (T): C 175.186 175.186 176.112 -0.926 RESID 81 (T): CA 66.221 66.221 67.273 -1.052 RESID 81 (T): CB 69.087 69.087 68.883 0.204 RESID 81 (T): H 7.944 7.944 8.452 -0.508 RESID 82 (L): N 119.074 119.074 120.509 -1.435 RESID 82 (L): HA 3.981 3.981 4.105 -0.124 RESID 82 (L): C 177.583 177.583 177.899 -0.316 RESID 82 (L): CA 56.540 56.540 57.503 -0.963 RESID 82 (L): CB 41.793 41.793 41.956 -0.163 RESID 82 (L): H 7.547 7.547 7.537 0.010 RESID 83 (I): N 118.085 118.085 115.502 2.583 RESID 83 (I): HA 3.843 3.843 3.618 0.225 RESID 83 (I): C 176.413 176.413 177.054 -0.641 RESID 83 (I): CA 62.727 62.727 63.292 -0.565 RESID 83 (I): CB 37.698 37.698 38.085 -0.387 RESID 83 (I): H 7.409 7.409 7.507 -0.098 RESID 84 (H): N 116.152 116.152 115.739 0.413 RESID 84 (H): HA 4.595 4.595 4.626 -0.031 RESID 84 (H): C 175.707 175.707 175.142 0.565 RESID 84 (H): CA 58.628 58.628 57.604 1.024 RESID 84 (H): CB 31.403 31.403 30.992 0.411 RESID 84 (H): H 7.194 7.194 7.872 -0.678 RESID 85 (D): N 122.322 122.322 119.813 2.509 RESID 85 (D): HA 4.534 4.534 4.770 -0.236 RESID 85 (D): C 175.580 175.580 176.802 -1.222 RESID 85 (D): CA 53.345 53.345 53.083 0.262 RESID 85 (D): CB 41.118 41.118 41.118 -0.000 RESID 85 (D): H 8.505 8.505 7.960 0.545 RESID 86 (Q): N 122.783 122.783 126.066 -3.283 RESID 86 (Q): HA 3.963 3.963 4.129 -0.166 RESID 86 (Q): C 178.581 178.581 178.164 0.417 RESID 86 (Q): CA 57.954 57.954 59.624 -1.670 RESID 86 (Q): CB 28.894 28.894 29.324 -0.430 RESID 86 (Q): H 8.803 8.803 8.807 -0.004 RESID 87 (E): N 121.794 121.794 119.801 1.993 RESID 87 (E): HA 4.013 4.013 3.914 0.099 RESID 87 (E): C 178.290 178.290 178.826 -0.536 RESID 87 (E): CA 59.038 59.038 59.671 -0.633 RESID 87 (E): CB 28.980 28.980 29.049 -0.070 RESID 87 (E): H 8.072 8.072 8.159 -0.087 RESID 88 (K): N 119.345 119.345 119.396 -0.051 RESID 88 (K): HA 3.755 3.755 4.129 -0.374 RESID 88 (K): C 180.040 180.040 178.514 1.526 RESID 88 (K): CA 59.411 59.411 58.794 0.617 RESID 88 (K): CB 32.007 32.007 31.967 0.040 RESID 88 (K): H 7.588 7.588 8.449 -0.861 RESID 89 (A): N 123.933 123.933 122.227 1.706 RESID 89 (A): HA 3.739 3.739 4.112 -0.373 RESID 89 (A): C 177.457 177.457 179.180 -1.723 RESID 89 (A): CA 55.970 55.970 55.260 0.710 RESID 89 (A): CB 18.656 18.656 18.318 0.338 RESID 89 (A): H 8.500 8.500 8.208 0.292 RESID 90 (K): N 119.244 119.244 119.500 -0.256 RESID 90 (K): HA 4.044 4.044 3.458 0.586 RESID 90 (K): C 177.774 177.774 178.525 -0.751 RESID 90 (K): CA 59.078 59.078 59.342 -0.264 RESID 90 (K): CB 30.241 30.241 31.964 -1.723 RESID 90 (K): H 6.845 6.845 8.175 -1.330 RESID 91 (I): N 117.718 117.718 116.992 0.726 RESID 91 (I): HA 3.398 3.398 3.601 -0.203 RESID 91 (I): C 177.670 177.670 177.481 0.189 RESID 91 (I): CA 63.998 63.998 64.906 -0.908 RESID 91 (I): CB 37.801 37.801 37.163 0.638 RESID 91 (I): H 7.293 7.293 7.753 -0.460 RESID 92 (Y): N 121.868 121.868 121.355 0.513 RESID 92 (Y): HA 4.123 4.123 4.017 0.106 RESID 92 (Y): C 178.781 178.781 177.502 1.279 RESID 92 (Y): CA 61.642 61.642 62.427 -0.785 RESID 92 (Y): CB 39.221 39.221 38.765 0.456 RESID 92 (Y): H 8.016 8.016 7.682 0.334 RESID 93 (M): N 118.984 118.984 118.081 0.903 RESID 93 (M): HA 3.952 3.952 4.001 -0.049 RESID 93 (M): C 179.925 179.925 178.271 1.654 RESID 93 (M): CA 57.589 57.589 59.375 -1.786 RESID 93 (M): CB 30.752 30.752 32.627 -1.875 RESID 93 (M): H 8.464 8.464 8.481 -0.017 RESID 94 (L): N 125.441 125.441 121.633 3.808 RESID 94 (L): HA 3.870 3.870 3.886 -0.016 RESID 94 (L): C 177.937 177.937 178.451 -0.514 RESID 94 (L): CA 58.761 58.761 57.874 0.887 RESID 94 (L): CB 41.762 41.762 41.565 0.197 RESID 94 (L): H 8.927 8.927 8.792 0.135 RESID 95 (N): N 119.066 119.066 117.710 1.356 RESID 95 (N): HA 4.262 4.262 4.316 -0.054 RESID 95 (N): CA 56.273 56.273 56.018 0.255 RESID 95 (N): CB 37.605 37.605 37.953 -0.348 RESID 95 (N): H 8.691 8.691 8.224 0.467 RESID 96 (F): HA 4.665 4.665 4.193 0.472 RESID 96 (F): CA 62.071 62.071 61.717 0.354 RESID 96 (F): H 8.317 8.317 7.975 0.342 RESID 97 (T): N 118.178 118.178 114.663 3.515 RESID 97 (T): HA 3.338 3.338 3.877 -0.539 RESID 97 (T): C 176.074 176.074 177.117 -1.043 RESID 97 (T): CA 67.986 67.986 66.358 1.628 RESID 97 (T): H 8.214 8.214 8.375 -0.161 RESID 98 (M): N 120.097 120.097 121.602 -1.505 RESID 98 (M): HA 4.403 4.403 4.213 0.190 RESID 98 (M): C 178.696 178.696 178.661 0.035 RESID 98 (M): CA 57.029 57.029 59.803 -2.774 RESID 98 (M): CB 29.898 29.898 32.367 -2.469 RESID 98 (M): H 8.885 8.885 8.482 0.403 RESID 99 (S): N 114.959 114.959 116.209 -1.250 RESID 99 (S): HA 4.199 4.199 4.135 0.064 RESID 99 (S): C 176.565 176.565 176.654 -0.089 RESID 99 (S): CA 61.965 61.965 61.649 0.316 RESID 99 (S): CB 62.565 62.565 63.238 -0.673 RESID 99 (S): H 7.515 7.515 8.101 -0.586 RESID 100 (L): N 125.380 125.380 123.727 1.653 RESID 100 (L): HA 3.776 3.776 3.842 -0.066 RESID 100 (L): C 177.689 177.689 177.826 -0.137 RESID 100 (L): CA 58.057 58.057 57.349 0.708 RESID 100 (L): CB 41.550 41.550 41.549 0.001 RESID 100 (L): H 7.400 7.400 8.389 -0.989 RESID 101 (Y): N 120.597 120.597 119.557 1.040 RESID 101 (Y): HA 4.116 4.116 3.978 0.138 RESID 101 (Y): C 176.825 176.825 177.337 -0.512 RESID 101 (Y): CA 61.888 61.888 62.435 -0.548 RESID 101 (Y): CB 38.993 38.993 38.335 0.658 RESID 101 (Y): H 8.880 8.880 8.774 0.106 RESID 102 (N): N 116.869 116.869 116.626 0.243 RESID 102 (N): HA 4.166 4.166 4.274 -0.108 RESID 102 (N): C 179.089 179.089 177.854 1.235 RESID 102 (N): CA 56.212 56.212 56.103 0.109 RESID 102 (N): CB 37.734 37.734 37.664 0.070 RESID 102 (N): H 8.543 8.543 8.001 0.542 RESID 103 (E): N 121.259 121.259 120.282 0.977 RESID 103 (E): HA 3.986 3.986 3.900 0.086 RESID 103 (E): C 179.968 179.968 178.862 1.106 RESID 103 (E): CA 59.517 59.517 59.441 0.076 RESID 103 (E): CB 29.550 29.550 29.370 0.180 RESID 103 (E): H 7.872 7.872 7.747 0.125 RESID 104 (K): N 120.268 120.268 118.874 1.394 RESID 104 (K): HA 4.046 4.046 4.198 -0.152 RESID 104 (K): C 178.355 178.355 178.991 -0.636 RESID 104 (K): CA 56.735 56.735 58.215 -1.480 RESID 104 (K): CB 29.113 29.113 31.906 -2.793 RESID 104 (K): H 8.384 8.384 7.468 0.916 RESID 105 (L): N 121.622 121.622 119.331 2.291 RESID 105 (L): HA 3.741 3.741 3.712 0.029 RESID 105 (L): C 180.552 180.552 178.654 1.898 RESID 105 (L): CA 58.172 58.172 58.244 -0.072 RESID 105 (L): CB 41.030 41.030 41.173 -0.143 RESID 105 (L): H 8.400 8.400 7.614 0.786 RESID 106 (K): N 119.498 119.498 118.630 0.868 RESID 106 (K): HA 3.914 3.914 3.818 0.096 RESID 106 (K): C 178.419 178.419 179.063 -0.644 RESID 106 (K): CA 59.383 59.383 59.846 -0.463 RESID 106 (K): CB 31.808 31.808 31.979 -0.171 RESID 106 (K): H 7.067 7.067 7.637 -0.570 RESID 107 (Q): N 121.405 121.405 118.771 2.634 RESID 107 (Q): HA 3.851 3.851 3.955 -0.104 RESID 107 (Q): C 177.935 177.935 179.026 -1.091 RESID 107 (Q): CA 58.481 58.481 58.635 -0.154 RESID 107 (Q): CB 26.798 26.798 28.536 -1.738 RESID 107 (Q): H 7.460 7.460 7.636 -0.176 RESID 108 (L): N 119.561 119.561 118.655 0.906 RESID 108 (L): HA 3.801 3.801 3.854 -0.053 RESID 108 (L): C 179.195 179.195 178.160 1.035 RESID 108 (L): CA 58.393 58.393 57.292 1.101 RESID 108 (L): CB 41.266 41.266 41.677 -0.411 RESID 108 (L): H 8.208 8.208 7.714 0.494 RESID 109 (K): N 118.535 118.535 117.279 1.256 RESID 109 (K): HA 4.252 4.252 4.241 0.011 RESID 109 (K): C 177.726 177.726 177.901 -0.175 RESID 109 (K): CA 58.730 58.730 58.452 0.279 RESID 109 (K): CB 32.410 32.410 32.906 -0.496 RESID 109 (K): H 7.168 7.168 7.605 -0.437 RESID 110 (D): N 117.463 117.463 116.316 1.147 RESID 110 (D): HA 4.605 4.605 4.688 -0.083 RESID 110 (D): C 177.360 177.360 176.494 0.866 RESID 110 (D): CA 55.896 55.896 54.456 1.440 RESID 110 (D): CB 42.577 42.577 42.116 0.461 RESID 110 (D): H 7.861 7.861 8.261 -0.400 RESID 111 (G): N 113.059 113.059 108.941 4.118 RESID 111 (G): CA 42.052 42.052 43.042 -0.990 RESID 111 (G): H 8.479 8.479 7.651 0.828 RESID 112 (P): HA 4.463 4.463 4.057 0.406 RESID 112 (P): C 175.090 175.090 175.793 -0.703 RESID 112 (P): CA 61.364 61.364 62.138 -0.774 RESID 112 (P): CB 34.850 34.850 32.691 2.159 RESID 113 (W): N 123.164 123.164 122.033 1.131 RESID 113 (W): HA 4.710 4.710 4.763 -0.053 RESID 113 (W): C 174.605 174.605 175.486 -0.881 RESID 113 (W): CA 57.905 57.905 57.148 0.757 RESID 113 (W): CB 27.293 27.293 30.009 -2.716 RESID 113 (W): H 8.687 8.687 8.374 0.313 RESID 114 (D): N 121.356 121.356 122.764 -1.408 RESID 114 (D): HA 4.861 4.861 4.895 -0.034 RESID 114 (D): CA 52.249 52.249 52.356 -0.107 RESID 114 (D): CB 43.141 43.141 44.427 -1.286 RESID 114 (D): H 6.985 6.985 8.247 -1.262 RESID 115 (V): N 118.649 118.649 120.216 -1.567 RESID 115 (V): HA 3.842 3.842 3.880 -0.038 RESID 115 (V): C 177.739 177.739 177.509 0.230 RESID 115 (V): CA 65.569 65.569 65.426 0.143 RESID 115 (V): CB 31.677 31.677 32.181 -0.504 RESID 115 (V): H 8.206 8.206 8.422 -0.216 RESID 116 (M): N 120.401 120.401 117.915 2.486 RESID 116 (M): HA 4.303 4.303 4.214 0.089 RESID 116 (M): C 179.269 179.269 178.260 1.009 RESID 116 (M): CA 57.634 57.634 59.036 -1.402 RESID 116 (M): CB 30.414 30.414 31.915 -1.501 RESID 116 (M): H 7.642 7.642 8.147 -0.505 RESID 117 (L): N 125.503 125.503 119.585 5.918 RESID 117 (L): HA 4.245 4.245 4.062 0.183 RESID 117 (L): C 178.445 178.445 179.305 -0.860 RESID 117 (L): CA 58.200 58.200 58.010 0.190 RESID 117 (L): CB 40.089 40.089 40.682 -0.593 RESID 117 (L): H 8.157 8.157 7.731 0.426 RESID 118 (K): N 119.052 119.052 119.701 -0.649 RESID 118 (K): HA 3.805 3.805 4.088 -0.283 RESID 118 (K): C 178.251 178.251 179.314 -1.063 RESID 118 (K): CA 60.526 60.526 60.303 0.223 RESID 118 (K): CB 32.128 32.128 32.211 -0.083 RESID 118 (K): H 7.400 7.400 7.635 -0.235 RESID 119 (R): N 117.999 117.999 119.233 -1.234 RESID 119 (R): HA 4.220 4.220 4.202 0.018 RESID 119 (R): C 180.441 180.441 179.168 1.273 RESID 119 (R): CA 59.817 59.817 59.557 0.260 RESID 119 (R): CB 30.085 30.085 30.119 -0.034 RESID 119 (R): H 8.265 8.265 8.059 0.206 RESID 120 (S): N 118.073 118.073 115.406 2.667 RESID 120 (S): HA 4.182 4.182 4.367 -0.185 RESID 120 (S): C 176.215 176.215 176.517 -0.302 RESID 120 (S): CA 62.817 62.817 61.722 1.095 RESID 120 (S): CB 63.550 63.550 63.054 0.496 RESID 120 (S): H 8.633 8.633 7.908 0.725 RESID 121 (L): N 125.029 125.029 123.426 1.603 RESID 121 (L): HA 4.219 4.219 4.153 0.066 RESID 121 (L): C 179.679 179.679 177.897 1.782 RESID 121 (L): CA 58.849 58.849 58.325 0.524 RESID 121 (L): CB 40.774 40.774 41.785 -1.011 RESID 121 (L): H 8.313 8.313 8.129 0.184 RESID 122 (W): N 120.217 120.217 119.651 0.566 RESID 122 (W): HA 4.340 4.340 4.342 -0.002 RESID 122 (W): C 177.527 177.527 178.659 -1.132 RESID 122 (W): CA 61.758 61.758 62.178 -0.420 RESID 122 (W): CB 29.648 29.648 29.119 0.529 RESID 122 (W): H 7.928 7.928 8.321 -0.393 RESID 123 (C): N 119.669 119.669 118.969 0.700 RESID 123 (C): HA 4.207 4.207 4.367 -0.160 RESID 123 (C): C 177.057 177.057 177.101 -0.044 RESID 123 (C): CA 62.600 62.600 63.658 -1.058 RESID 123 (C): CB 25.899 25.899 26.960 -1.061 RESID 123 (C): H 8.273 8.273 8.453 -0.180 RESID 124 (C): N 116.898 116.898 119.763 -2.865 RESID 124 (C): HA 3.848 3.848 4.182 -0.334 RESID 124 (C): C 175.759 175.759 176.774 -1.015 RESID 124 (C): CA 65.653 65.653 65.026 0.627 RESID 124 (C): CB 27.517 27.517 27.337 0.180 RESID 124 (C): H 8.122 8.122 8.405 -0.283 RESID 125 (I): N 120.498 120.498 121.254 -0.756 RESID 125 (I): HA 3.588 3.588 3.693 -0.105 RESID 125 (I): C 179.337 179.337 177.409 1.928 RESID 125 (I): CA 67.594 67.594 65.812 1.782 RESID 125 (I): CB 37.679 37.679 37.365 0.314 RESID 125 (I): H 8.092 8.092 8.169 -0.077 RESID 126 (D): N 125.084 125.084 120.557 4.527 RESID 126 (D): HA 4.617 4.617 4.449 0.168 RESID 126 (D): C 178.299 178.299 178.974 -0.675 RESID 126 (D): CA 59.004 59.004 57.521 1.483 RESID 126 (D): CB 40.296 40.296 40.130 0.166 RESID 126 (D): H 9.049 9.049 7.959 1.090 RESID 127 (L): N 122.591 122.591 120.272 2.319 RESID 127 (L): HA 3.867 3.867 3.907 -0.040 RESID 127 (L): C 179.655 179.655 178.985 0.670 RESID 127 (L): CA 58.661 58.661 58.026 0.635 RESID 127 (L): CB 42.194 42.194 41.720 0.474 RESID 127 (L): H 8.888 8.888 7.761 1.127 RESID 128 (F): N 117.498 117.498 118.940 -1.442 RESID 128 (F): HA 4.322 4.322 4.105 0.217 RESID 128 (F): C 178.533 178.533 178.274 0.259 RESID 128 (F): CA 60.932 60.932 62.447 -1.515 RESID 128 (F): CB 39.053 39.053 38.726 0.327 RESID 128 (F): H 8.947 8.947 8.080 0.867 RESID 129 (S): N 115.398 115.398 116.121 -0.723 RESID 129 (S): HA 4.046 4.046 4.342 -0.296 RESID 129 (S): C 175.168 175.168 177.148 -1.980 RESID 129 (S): CA 63.015 63.015 62.481 0.534 RESID 129 (S): H 8.578 8.578 8.763 -0.185 RESID 130 (C): N 125.556 125.556 120.299 5.257 RESID 130 (C): HA 4.109 4.109 4.254 -0.145 RESID 130 (C): C 175.294 175.294 176.961 -1.667 RESID 130 (C): CA 61.438 61.438 64.682 -3.244 RESID 130 (C): CB 27.050 27.050 27.758 -0.708 RESID 130 (C): H 8.289 8.289 8.443 -0.154 RESID 131 (I): N 120.232 120.232 119.598 0.634 RESID 131 (I): HA 4.033 4.033 4.449 -0.416 RESID 131 (I): C 177.297 177.297 177.843 -0.546 RESID 131 (I): CA 64.652 64.652 64.851 -0.199 RESID 131 (I): CB 39.102 39.102 37.489 1.613 RESID 131 (I): H 7.943 7.943 8.151 -0.208 RESID 132 (L): N 116.422 116.422 121.463 -5.041 RESID 132 (L): HA 3.845 3.845 4.080 -0.235 RESID 132 (L): C 177.816 177.816 178.213 -0.397 RESID 132 (L): CA 57.078 57.078 58.405 -1.327 RESID 132 (L): CB 42.213 42.213 41.694 0.519 RESID 132 (L): H 7.846 7.846 8.545 -0.699 RESID 133 (H): N 116.929 116.929 117.751 -0.822 RESID 133 (H): HA 4.139 4.139 4.394 -0.256 RESID 133 (H): C 178.669 178.669 177.909 0.760 RESID 133 (H): CA 59.736 59.736 59.554 0.182 RESID 133 (H): CB 33.152 33.152 30.647 2.505 RESID 133 (H): H 7.822 7.822 8.073 -0.251 RESID 134 (L): N 116.898 116.898 122.319 -5.421 RESID 134 (L): HA 3.733 3.733 4.190 -0.457 RESID 134 (L): C 179.402 179.402 178.715 0.687 RESID 134 (L): CA 57.227 57.227 57.868 -0.641 RESID 134 (L): CB 39.539 39.539 42.120 -2.581 RESID 134 (L): H 8.688 8.688 7.998 0.690 RESID 135 (W): N 115.602 115.602 116.342 -0.740 RESID 135 (W): HA 5.008 5.008 4.724 0.284 RESID 135 (W): C 175.022 175.022 177.339 -2.317 RESID 135 (W): CA 59.426 59.426 57.957 1.469 RESID 135 (W): CB 27.085 27.085 29.087 -2.002 RESID 135 (W): H 7.638 7.638 8.489 -0.851 RESID 136 (K): N 119.721 119.721 122.378 -2.657 RESID 136 (K): HA 3.816 3.816 3.993 -0.177 RESID 136 (K): C 178.279 178.279 178.448 -0.169 RESID 136 (K): CA 60.193 60.193 60.090 0.103 RESID 136 (K): CB 33.057 33.057 32.037 1.020 RESID 136 (K): H 6.538 6.538 7.691 -1.153 RESID 137 (E): N 115.407 115.407 115.963 -0.556 RESID 137 (E): HA 4.167 4.167 4.140 0.027 RESID 137 (E): C 176.700 176.700 177.390 -0.690 RESID 137 (E): CA 57.850 57.850 58.526 -0.676 RESID 137 (E): CB 29.160 29.160 29.046 0.114 RESID 137 (E): H 8.596 8.596 8.239 0.357 RESID 138 (N): N 116.669 116.669 116.478 0.191 RESID 138 (N): HA 4.906 4.906 4.807 0.099 RESID 138 (N): C 173.481 173.481 174.931 -1.450 RESID 138 (N): CA 52.814 52.814 53.848 -1.034 RESID 138 (N): CB 40.837 40.837 39.493 1.344 RESID 138 (N): H 8.343 8.343 8.317 0.026 RESID 139 (I): N 120.703 120.703 120.135 0.568 RESID 139 (I): HA 4.344 4.344 4.314 0.030 RESID 139 (I): C 175.241 175.241 175.409 -0.168 RESID 139 (I): CA 60.792 60.792 58.623 2.169 RESID 139 (I): CB 40.274 40.274 38.211 2.063 RESID 139 (I): H 7.167 7.167 7.594 -0.427 RESID 140 (S): N 123.284 123.284 119.848 3.436 RESID 140 (S): HA 4.345 4.345 4.527 -0.182 RESID 140 (S): CA 58.095 58.095 56.577 1.518 RESID 140 (S): CB 65.370 65.370 64.988 0.382 RESID 140 (S): H 8.727 8.727 8.525 0.202 RESID 142 (T): N 113.868 113.868 115.103 -1.235 RESID 142 (T): HA 3.976 3.976 4.112 -0.136 RESID 142 (T): C 177.559 177.559 176.322 1.237 RESID 142 (T): CA 66.007 66.007 66.681 -0.674 RESID 142 (T): CB 68.530 68.530 68.572 -0.042 RESID 142 (T): H 8.243 8.243 7.777 0.466 RESID 143 (S): N 120.786 120.786 117.100 3.686 RESID 143 (S): C 175.844 175.844 176.644 -0.800 RESID 143 (S): CA 62.102 62.102 60.963 1.139 RESID 143 (S): CB 63.086 63.086 62.863 0.223 RESID 143 (S): H 7.915 7.915 8.026 -0.111 RESID 144 (T): N 120.946 120.946 117.501 3.445 RESID 144 (T): HA 4.299 4.299 4.043 0.256 RESID 144 (T): C 175.874 175.874 176.424 -0.550 RESID 144 (T): CA 67.487 67.487 66.179 1.308 RESID 144 (T): CB 68.485 68.485 68.607 -0.122 RESID 144 (T): H 8.746 8.746 8.659 0.087 RESID 145 (N): N 120.069 120.069 119.933 0.136 RESID 145 (N): HA 4.308 4.308 4.397 -0.089 RESID 145 (N): C 177.917 177.917 177.606 0.311 RESID 145 (N): CA 56.337 56.337 56.631 -0.294 RESID 145 (N): CB 38.100 38.100 38.626 -0.526 RESID 145 (N): H 7.940 7.940 7.828 0.112 RESID 146 (S): N 116.905 116.905 116.907 -0.002 RESID 146 (S): HA 3.936 3.936 4.079 -0.143 RESID 146 (S): C 176.963 176.963 176.584 0.379 RESID 146 (S): CA 61.997 61.997 61.825 0.172 RESID 146 (S): CB 62.879 62.879 63.208 -0.328 RESID 146 (S): H 7.951 7.951 7.748 0.203 RESID 147 (L): N 123.253 123.253 121.849 1.404 RESID 147 (L): HA 3.875 3.875 3.951 -0.076 RESID 147 (L): C 178.726 178.726 178.807 -0.081 RESID 147 (L): CA 58.580 58.580 58.306 0.274 RESID 147 (L): CB 40.860 40.860 41.666 -0.806 RESID 147 (L): H 8.168 8.168 7.652 0.516 RESID 148 (Q): N 118.212 118.212 118.483 -0.271 RESID 148 (Q): HA 3.817 3.817 3.984 -0.167 RESID 148 (Q): C 179.686 179.686 178.607 1.079 RESID 148 (Q): CA 59.243 59.243 58.594 0.649 RESID 148 (Q): CB 27.720 27.720 27.821 -0.101 RESID 148 (Q): H 8.295 8.295 8.412 -0.117 RESID 149 (K): N 120.770 120.770 120.521 0.249 RESID 149 (K): HA 3.901 3.901 3.955 -0.054 RESID 149 (K): C 178.006 178.006 179.122 -1.116 RESID 149 (K): CA 59.532 59.532 59.691 -0.159 RESID 149 (K): CB 31.892 31.892 32.187 -0.295 RESID 149 (K): H 7.955 7.955 8.085 -0.130 RESID 150 (R): N 119.244 119.244 118.652 0.592 RESID 150 (R): HA 3.840 3.840 3.949 -0.109 RESID 150 (R): C 178.858 178.858 178.779 0.079 RESID 150 (R): CA 59.371 59.371 59.418 -0.047 RESID 150 (R): CB 28.804 28.804 29.969 -1.165 RESID 150 (R): H 7.020 7.020 7.468 -0.448 RESID 151 (I): N 121.183 121.183 120.142 1.041 RESID 151 (I): HA 3.359 3.359 3.482 -0.123 RESID 151 (I): C 177.327 177.327 177.849 -0.522 RESID 151 (I): CA 67.196 67.196 65.061 2.135 RESID 151 (I): CB 38.272 38.272 37.583 0.689 RESID 151 (I): H 7.574 7.574 8.022 -0.448 RESID 152 (K): N 119.521 119.521 120.651 -1.130 RESID 152 (K): HA 3.773 3.773 3.860 -0.087 RESID 152 (K): C 178.016 178.016 178.576 -0.560 RESID 152 (K): CA 59.830 59.830 59.904 -0.073 RESID 152 (K): CB 31.581 31.581 32.269 -0.688 RESID 152 (K): H 7.629 7.629 8.011 -0.382 RESID 153 (Y): N 120.178 120.178 120.853 -0.675 RESID 153 (Y): HA 4.072 4.072 4.119 -0.047 RESID 153 (Y): C 178.195 178.195 178.001 0.194 RESID 153 (Y): CA 61.316 61.316 61.734 -0.418 RESID 153 (Y): CB 37.273 37.273 38.517 -1.244 RESID 153 (Y): H 8.407 8.407 7.925 0.482 RESID 154 (C): N 117.013 117.013 117.981 -0.968 RESID 154 (C): HA 4.072 4.072 4.187 -0.115 RESID 154 (C): C 176.827 176.827 177.047 -0.220 RESID 154 (C): CA 65.780 65.780 62.192 3.588 RESID 154 (C): CB 28.160 28.160 26.647 1.513 RESID 154 (C): H 8.291 8.291 7.840 0.451 RESID 155 (K): N 118.753 118.753 121.247 -2.494 RESID 155 (K): HA 3.671 3.671 3.781 -0.110 RESID 155 (K): C 179.904 179.904 178.956 0.948 RESID 155 (K): CA 60.484 60.484 59.510 0.975 RESID 155 (K): CB 31.943 31.943 32.218 -0.275 RESID 155 (K): H 7.934 7.934 7.972 -0.038 RESID 156 (I): N 123.873 123.873 119.903 3.970 RESID 156 (I): HA 3.584 3.584 3.609 -0.025 RESID 156 (I): C 179.501 179.501 177.663 1.838 RESID 156 (I): CA 65.240 65.240 65.326 -0.086 RESID 156 (I): CB 37.642 37.642 37.896 -0.254 RESID 156 (I): H 8.314 8.314 8.477 -0.163 RESID 157 (Y): N 121.132 121.132 120.055 1.077 RESID 157 (Y): HA 4.165 4.165 3.947 0.218 RESID 157 (Y): C 178.558 178.558 177.325 1.233 RESID 157 (Y): CA 62.110 62.110 62.144 -0.034 RESID 157 (Y): H 8.442 8.442 7.492 0.950 RESID 158 (L): N 120.964 120.964 118.713 2.251 RESID 158 (L): HA 3.912 3.912 3.767 0.145 RESID 158 (L): C 180.130 180.130 179.153 0.977 RESID 158 (L): CA 58.686 58.686 58.044 0.642 RESID 158 (L): CB 41.730 41.730 41.279 0.451 RESID 158 (L): H 8.469 8.469 7.657 0.812 RESID 159 (S): N 116.653 116.653 115.084 1.569 RESID 159 (S): HA 4.246 4.246 4.143 0.103 RESID 159 (S): CA 61.460 61.460 61.734 -0.274 RESID 159 (S): CB 62.849 62.849 62.389 0.460 RESID 159 (S): H 7.758 7.758 7.910 -0.152 RESID 160 (K): CA 57.373 57.373 59.308 -1.935 RESID 160 (K): CB 29.832 29.832 32.044 -2.212 RESID 160 (K): H 8.425 8.425 7.374 1.051 RESID 161 (L): N 121.686 121.686 118.861 2.825 RESID 161 (L): HA 4.163 4.163 3.806 0.357 RESID 161 (L): C 180.224 180.224 179.148 1.076 RESID 161 (L): CA 57.584 57.584 57.334 0.250 RESID 161 (L): CB 41.462 41.462 41.517 -0.055 RESID 161 (L): H 8.323 8.323 7.595 0.728 RESID 162 (A): N 123.102 123.102 120.912 2.190 RESID 162 (A): HA 4.130 4.130 4.074 0.056 RESID 162 (A): C 179.487 179.487 179.123 0.364 RESID 162 (A): CA 54.744 54.744 54.664 0.080 RESID 162 (A): CB 18.403 18.403 18.495 -0.093 RESID 162 (A): H 7.978 7.978 7.583 0.395 RESID 163 (K): N 116.069 116.069 116.339 -0.270 RESID 163 (K): HA 4.223 4.223 4.263 -0.040 RESID 163 (K): C 176.987 176.987 176.573 0.414 RESID 163 (K): CA 56.606 56.606 56.232 0.374 RESID 163 (K): CB 33.206 33.206 32.691 0.515 RESID 163 (K): H 7.697 7.697 7.723 -0.026 RESID 164 (G): N 108.540 108.540 107.279 1.261 RESID 164 (G): C 174.721 174.721 173.879 0.842 RESID 164 (G): CA 45.791 45.791 44.887 0.904 RESID 164 (G): H 7.772 7.772 7.606 0.166 RESID 165 (E): N 119.886 119.886 120.590 -0.704 RESID 165 (E): HA 4.050 4.050 4.359 -0.309 RESID 165 (E): C 176.027 176.027 175.035 0.992 RESID 165 (E): CA 56.853 56.853 55.105 1.748 RESID 165 (E): CB 30.338 30.338 30.962 -0.624 RESID 165 (E): H 8.065 8.065 7.924 0.141 RESID 166 (I): N 117.926 117.926 122.739 -4.813 RESID 166 (I): HA 3.902 3.902 4.001 -0.099 RESID 166 (I): C 174.138 174.138 176.610 -2.472 RESID 166 (I): CA 60.455 60.455 58.594 1.861 RESID 166 (I): CB 40.202 40.202 38.680 1.522 RESID 166 (I): H 7.282 7.282 8.157 -0.875 N HA C CA CB H RESID 3 (S): 0.839 -0.087 0.588 -0.363 0.513 -0.463 RESID 4 (N): 1.593 -0.159 -1.396 -0.331 0.640 -0.233 RESID 5 (A): -0.594 -0.581 -0.858 0.867 -0.560 0.894 RESID 6 (A): -4.069 -0.181 1.056 0.228 -0.303 -0.036 RESID 7 (R): 2.212 -0.177 0.686 1.026 -0.517 -0.427 RESID 8 (V): 2.642 -0.346 -0.172 0.725 -0.228 0.396 RESID 9 (V): -0.183 -0.279 -0.459 0.657 0.781 0.246 RESID 10 (A): 0.345 -0.125 1.100 -0.033 -0.508 -0.095 RESID 11 (T): 2.773 -0.260 -0.512 0.202 -0.150 -0.041 RESID 12 (A): 1.045 0.382 0.170 0.645 1.083 0.113 RESID 13 (K): -1.467 ----- 0.918 -0.871 -0.721 0.319 RESID 14 (D): 2.022 -0.121 0.737 0.473 -0.624 -0.017 RESID 15 (F): 1.273 0.152 0.281 1.294 -1.031 -0.374 RESID 16 (D): 1.879 -0.359 1.690 1.196 1.006 0.385 RESID 17 (K): 0.167 -0.050 0.151 0.223 0.055 0.196 RESID 18 (V): -6.316 0.481 -0.218 -2.113 -0.783 -0.231 RESID 19 (G): 2.192 ----- 0.214 0.575 ----- 0.174 RESID 20 (L): 3.949 -0.234 0.753 -0.595 0.467 -0.060 RESID 21 (G): -2.081 ----- 0.844 0.414 ----- 0.138 RESID 22 (I): -0.178 0.245 -1.264 -1.696 -1.233 0.643 RESID 23 (I): 0.737 -0.141 0.528 -1.106 -1.182 -0.747 RESID 24 (G): -5.431 ----- -0.277 0.611 ----- -0.416 RESID 25 (Y): 0.311 -0.542 -1.290 -0.054 -0.549 -0.348 RESID 26 (Y): -3.006 -0.171 1.217 2.501 -1.420 -0.289 RESID 27 (L): -0.222 0.333 ----- 0.372 1.521 -0.479 RESID 28 (Q): -0.400 -0.253 -1.359 -0.054 1.141 -0.245 RESID 29 (L): 2.249 0.176 ----- 1.012 0.600 0.458 RESID 30 (Y): -0.729 ----- -1.411 -1.681 0.815 0.528 RESID 31 (A): -0.649 -0.516 -0.190 0.368 0.136 0.429 RESID 32 (V): -1.677 -0.293 ----- 2.000 -0.684 0.440 RESID 33 (E): -1.005 0.170 0.865 0.511 ----- -0.261 RESID 34 (L): -0.035 -0.191 2.426 0.047 -0.128 0.663 RESID 35 (I): 3.051 -0.278 -0.337 0.663 0.752 0.691 RESID 36 (L): -3.782 -0.036 -0.098 -1.112 -1.568 0.469 RESID 37 (S): 3.965 -0.357 0.193 0.958 0.313 -0.268 RESID 38 (E): 1.874 0.032 -0.283 -0.132 -0.959 -0.277 RESID 39 (E): 3.663 -0.147 0.761 1.536 -0.233 0.093 RESID 40 (D): -1.338 0.066 -0.832 -1.827 -0.617 -0.075 RESID 41 (R): -1.188 -0.304 -0.164 0.430 -1.171 -0.517 RESID 42 (S): 4.845 -0.547 ----- -0.715 1.566 -0.002 RESID 43 (Q): ----- -0.006 0.840 0.754 -0.672 ----- RESID 44 (E): 0.362 0.072 0.874 1.010 -0.640 1.247 RESID 45 (M): 3.680 0.139 2.156 -1.336 0.405 -0.133 RESID 46 (T): 3.088 0.201 ----- 0.080 0.429 0.838 RESID 47 (A): ----- -0.011 0.883 0.423 -0.540 0.247 RESID 48 (L): 1.342 0.200 0.508 0.291 -0.881 0.186 RESID 49 (A): -0.472 -0.202 -0.818 0.377 -0.250 0.084 RESID 50 (T): -2.064 0.071 -1.547 0.046 0.267 0.167 RESID 51 (E): 0.373 0.037 1.141 0.021 -0.041 0.180 RESID 52 (L): 1.526 0.100 ----- 0.229 0.274 0.894 RESID 53 (L): -0.207 ----- 1.565 ----- ----- 0.557 RESID 54 (D): 1.796 ----- 0.732 ----- ----- -0.099 RESID 55 (T): 3.549 -0.367 ----- 0.490 -0.348 0.353 RESID 56 (I): 1.805 -0.210 ----- 0.251 0.398 1.086 RESID 57 (E): ----- ----- ----- ----- 0.250 ----- RESID 58 (A): ----- -0.099 0.358 0.299 -0.353 -0.418 RESID 59 (F): 2.244 0.030 ----- 1.629 0.610 -0.059 RESID 60 (K): ----- 0.241 0.611 0.870 -0.023 ----- RESID 61 (K): 2.126 -0.226 1.045 1.670 0.640 -0.377 RESID 62 (E): -0.026 -0.094 0.458 -0.235 -0.295 0.252 RESID 63 (I): 1.767 -0.227 -0.135 -0.360 -0.960 0.351 RESID 64 (G): 0.092 ----- 0.310 -0.476 ----- -0.323 RESID 65 (G): 1.133 ----- -1.243 -0.009 ----- -0.303 RESID 66 (E): -0.139 0.040 -0.881 -1.818 0.693 0.378 RESID 67 (S): 2.814 0.034 -1.578 -1.857 0.794 0.218 RESID 68 (E): 0.493 0.106 -0.776 -1.688 0.600 -0.249 RESID 69 (A): 3.887 0.062 0.379 -1.240 0.402 0.456 RESID 70 (E): 2.477 -0.270 1.127 1.790 -0.724 0.804 RESID 71 (D): -3.523 0.176 -0.163 -1.032 1.384 -0.537 RESID 72 (S): 2.750 0.231 -0.967 -2.573 0.763 -0.646 RESID 73 (D): 2.472 0.327 -0.923 -2.407 1.731 -0.179 RESID 74 (K): 2.652 -0.057 -1.308 -2.158 -0.324 0.591 RESID 75 (S): 0.635 -0.064 -0.642 -1.448 0.802 0.562 RESID 76 (L): 0.752 0.208 -0.893 -1.299 0.418 0.324 RESID 77 (H): 1.923 -0.062 -0.871 -1.276 0.834 -0.200 RESID 78 (V): 1.595 0.059 ----- -1.236 0.075 -0.126 RESID 79 (M): 1.351 -0.104 -1.582 -0.672 0.515 0.253 RESID 80 (N): -1.104 -0.800 -0.424 0.833 0.863 -0.594 RESID 81 (T): -3.855 -0.264 -0.926 -1.052 0.204 -0.508 RESID 82 (L): -1.435 -0.124 -0.316 -0.963 -0.163 0.010 RESID 83 (I): 2.583 0.225 -0.641 -0.565 -0.387 -0.098 RESID 84 (H): 0.413 -0.031 0.565 1.024 0.411 -0.678 RESID 85 (D): 2.509 -0.236 -1.222 0.262 -0.000 0.545 RESID 86 (Q): -3.283 -0.166 0.417 -1.670 -0.430 -0.004 RESID 87 (E): 1.993 0.099 -0.536 -0.633 -0.070 -0.087 RESID 88 (K): -0.051 -0.374 1.526 0.617 0.040 -0.861 RESID 89 (A): 1.706 -0.373 -1.723 0.710 0.338 0.292 RESID 90 (K): -0.256 0.586 -0.751 -0.264 -1.723 -1.330 RESID 91 (I): 0.726 -0.203 0.189 -0.908 0.638 -0.460 RESID 92 (Y): 0.513 0.106 1.279 -0.785 0.456 0.334 RESID 93 (M): 0.903 -0.049 1.654 -1.786 -1.875 -0.017 RESID 94 (L): 3.808 -0.016 -0.514 0.887 0.197 0.135 RESID 95 (N): 1.356 -0.054 ----- 0.255 -0.348 0.467 RESID 96 (F): ----- 0.472 ----- 0.354 ----- 0.342 RESID 97 (T): 3.515 -0.539 -1.043 1.628 ----- -0.161 RESID 98 (M): -1.505 0.190 0.035 -2.774 -2.469 0.403 RESID 99 (S): -1.250 0.064 -0.089 0.316 -0.673 -0.586 RESID 100 (L): 1.653 -0.066 -0.137 0.708 0.001 -0.989 RESID 101 (Y): 1.040 0.138 -0.512 -0.548 0.658 0.106 RESID 102 (N): 0.243 -0.108 1.235 0.109 0.070 0.542 RESID 103 (E): 0.977 0.086 1.106 0.076 0.180 0.125 RESID 104 (K): 1.394 -0.152 -0.636 -1.480 -2.793 0.916 RESID 105 (L): 2.291 0.029 1.898 -0.072 -0.143 0.786 RESID 106 (K): 0.868 0.096 -0.644 -0.463 -0.171 -0.570 RESID 107 (Q): 2.634 -0.104 -1.091 -0.154 -1.738 -0.176 RESID 108 (L): 0.906 -0.053 1.035 1.101 -0.411 0.494 RESID 109 (K): 1.256 0.011 -0.175 0.279 -0.496 -0.437 RESID 110 (D): 1.147 -0.083 0.866 1.440 0.461 -0.400 RESID 111 (G): 4.118 ----- ----- -0.990 ----- 0.828 RESID 112 (P): ----- 0.406 -0.703 -0.774 2.159 ----- RESID 113 (W): 1.131 -0.053 -0.881 0.757 -2.716 0.313 RESID 114 (D): -1.408 -0.034 ----- -0.107 -1.286 -1.262 RESID 115 (V): -1.567 -0.038 0.230 0.143 -0.504 -0.216 RESID 116 (M): 2.486 0.089 1.009 -1.402 -1.501 -0.505 RESID 117 (L): 5.918 0.183 -0.860 0.190 -0.593 0.426 RESID 118 (K): -0.649 -0.283 -1.063 0.223 -0.083 -0.235 RESID 119 (R): -1.234 0.018 1.273 0.260 -0.034 0.206 RESID 120 (S): 2.667 -0.185 -0.302 1.095 0.496 0.725 RESID 121 (L): 1.603 0.066 1.782 0.524 -1.011 0.184 RESID 122 (W): 0.566 -0.002 -1.132 -0.420 0.529 -0.393 RESID 123 (C): 0.700 -0.160 -0.044 -1.058 -1.061 -0.180 RESID 124 (C): -2.865 -0.334 -1.015 0.627 0.180 -0.283 RESID 125 (I): -0.756 -0.105 1.928 1.782 0.314 -0.077 RESID 126 (D): 4.527 0.168 -0.675 1.483 0.166 1.090 RESID 127 (L): 2.319 -0.040 0.670 0.635 0.474 1.127 RESID 128 (F): -1.442 0.217 0.259 -1.515 0.327 0.867 RESID 129 (S): -0.723 -0.296 -1.980 0.534 ----- -0.185 RESID 130 (C): 5.257 -0.145 -1.667 -3.244 -0.708 -0.154 RESID 131 (I): 0.634 -0.416 -0.546 -0.199 1.613 -0.208 RESID 132 (L): -5.041 -0.235 -0.397 -1.327 0.519 -0.699 RESID 133 (H): -0.822 -0.256 0.760 0.182 2.505 -0.251 RESID 134 (L): -5.421 -0.457 0.687 -0.641 -2.581 0.690 RESID 135 (W): -0.740 0.284 -2.317 1.469 -2.002 -0.851 RESID 136 (K): -2.657 -0.177 -0.169 0.103 1.020 -1.153 RESID 137 (E): -0.556 0.027 -0.690 -0.676 0.114 0.357 RESID 138 (N): 0.191 0.099 -1.450 -1.034 1.344 0.026 RESID 139 (I): 0.568 0.030 -0.168 2.169 2.063 -0.427 RESID 140 (S): 3.436 -0.182 ----- 1.518 0.382 0.202 RESID 142 (T): -1.235 -0.136 1.237 -0.674 -0.042 0.466 RESID 143 (S): 3.686 ----- -0.800 1.139 0.223 -0.111 RESID 144 (T): 3.445 0.256 -0.550 1.308 -0.122 0.087 RESID 145 (N): 0.136 -0.089 0.311 -0.294 -0.526 0.112 RESID 146 (S): -0.002 -0.143 0.379 0.172 -0.328 0.203 RESID 147 (L): 1.404 -0.076 -0.081 0.274 -0.806 0.516 RESID 148 (Q): -0.271 -0.167 1.079 0.649 -0.101 -0.117 RESID 149 (K): 0.249 -0.054 -1.116 -0.159 -0.295 -0.130 RESID 150 (R): 0.592 -0.109 0.079 -0.047 -1.165 -0.448 RESID 151 (I): 1.041 -0.123 -0.522 2.135 0.689 -0.448 RESID 152 (K): -1.130 -0.087 -0.560 -0.073 -0.688 -0.382 RESID 153 (Y): -0.675 -0.047 0.194 -0.418 -1.244 0.482 RESID 154 (C): -0.968 -0.115 -0.220 3.588 1.513 0.451 RESID 155 (K): -2.494 -0.110 0.948 0.975 -0.275 -0.038 RESID 156 (I): 3.970 -0.025 1.838 -0.086 -0.254 -0.163 RESID 157 (Y): 1.077 0.218 1.233 -0.034 ----- 0.950 RESID 158 (L): 2.251 0.145 0.977 0.642 0.451 0.812 RESID 159 (S): 1.569 0.103 ----- -0.274 0.460 -0.152 RESID 160 (K): ----- ----- ----- -1.935 -2.212 1.051 RESID 161 (L): 2.825 0.357 1.076 0.250 -0.055 0.728 RESID 162 (A): 2.190 0.056 0.364 0.080 -0.093 0.395 RESID 163 (K): -0.270 -0.040 0.414 0.374 0.515 -0.026 RESID 164 (G): 1.261 ----- 0.842 0.904 ----- 0.166 RESID 165 (E): -0.704 -0.309 0.992 1.748 -0.624 0.141 RESID 166 (I): -4.813 -0.099 -2.472 1.861 1.522 -0.875 DATA CS_STAT_INFO N RMS: 2.282 ppm Count: 156 Average Difference: -0.613 +/- 2.206 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 150 Average Difference: 0.056 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.983 ppm Count: 146 Average Difference: -0.014 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 161 Average Difference: -0.016 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 0.933 ppm Count: 150 Average Difference: 0.066 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 160 Average Difference: -0.057 +/- 0.497 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 124.199 -1.388 RESID 2 (A): HA 4.023 4.023 4.037 -0.014 RESID 2 (A): C 179.915 179.915 179.120 0.795 RESID 2 (A): CA 55.117 55.117 55.649 -0.532 RESID 2 (A): CB 18.539 18.539 18.403 0.136 RESID 2 (A): H 8.509 8.509 8.966 -0.457 RESID 3 (S): N 115.308 115.308 114.838 0.470 RESID 3 (S): HA 4.097 4.097 4.076 0.021 RESID 3 (S): C 176.706 176.706 176.554 0.152 RESID 3 (S): CA 60.665 60.665 61.515 -0.850 RESID 3 (S): CB 62.710 62.710 62.710 -0.000 RESID 3 (S): H 7.996 7.996 8.773 -0.777 RESID 4 (N): N 122.688 122.688 120.427 2.261 RESID 4 (N): HA 4.304 4.304 4.380 -0.076 RESID 4 (N): C 176.258 176.258 177.063 -0.805 RESID 4 (N): CA 55.701 55.701 56.511 -0.810 RESID 4 (N): CB 38.177 38.177 37.919 0.258 RESID 4 (N): H 8.075 8.075 8.282 -0.207 RESID 5 (A): N 121.900 121.900 122.648 -0.748 RESID 5 (A): HA 3.575 3.575 4.014 -0.439 RESID 5 (A): C 178.475 178.475 178.967 -0.492 RESID 5 (A): CA 55.833 55.833 55.016 0.818 RESID 5 (A): CB 17.615 17.615 18.399 -0.784 RESID 5 (A): H 8.659 8.659 7.641 1.018 RESID 6 (A): N 117.768 117.768 121.522 -3.754 RESID 6 (A): HA 3.787 3.787 4.004 -0.217 RESID 6 (A): C 180.494 180.494 179.449 1.045 RESID 6 (A): CA 55.350 55.350 55.057 0.293 RESID 6 (A): CB 17.902 17.902 18.017 -0.115 RESID 6 (A): H 7.864 7.864 7.685 0.179 RESID 7 (R): N 121.173 121.173 119.317 1.856 RESID 7 (R): HA 3.903 3.903 4.090 -0.187 RESID 7 (R): C 179.189 179.189 178.674 0.515 RESID 7 (R): CA 59.312 59.312 58.820 0.492 RESID 7 (R): CB 29.222 29.222 29.947 -0.725 RESID 7 (R): H 7.514 7.514 8.060 -0.546 RESID 8 (V): N 122.979 122.979 119.821 3.158 RESID 8 (V): HA 3.253 3.253 3.821 -0.568 RESID 8 (V): C 177.821 177.821 178.195 -0.374 RESID 8 (V): CA 67.772 67.772 66.488 1.284 RESID 8 (V): CB 31.441 31.441 31.753 -0.312 RESID 8 (V): H 8.101 8.101 7.807 0.294 RESID 9 (V): N 119.801 119.801 119.879 -0.078 RESID 9 (V): HA 3.266 3.266 3.667 -0.401 RESID 9 (V): C 177.373 177.373 177.345 0.028 RESID 9 (V): CA 67.484 67.484 65.874 1.610 RESID 9 (V): CB 31.625 31.625 30.551 1.074 RESID 9 (V): H 8.362 8.362 7.747 0.615 RESID 10 (A): N 122.360 122.360 121.440 0.920 RESID 10 (A): HA 3.936 3.936 4.055 -0.119 RESID 10 (A): C 180.762 180.762 179.618 1.144 RESID 10 (A): CA 55.444 55.444 55.688 -0.244 RESID 10 (A): CB 17.737 17.737 18.160 -0.423 RESID 10 (A): H 7.776 7.776 7.772 0.004 RESID 11 (T): N 117.376 117.376 112.515 4.861 RESID 11 (T): HA 3.816 3.816 3.922 -0.106 RESID 11 (T): C 175.775 175.775 176.476 -0.701 RESID 11 (T): CA 66.509 66.509 65.437 1.072 RESID 11 (T): CB 68.588 68.588 68.689 -0.101 RESID 11 (T): H 8.180 8.180 7.714 0.466 RESID 12 (A): N 125.308 125.308 125.762 -0.454 RESID 12 (A): HA 3.997 3.997 4.148 -0.151 RESID 12 (A): C 179.399 179.399 179.624 -0.225 RESID 12 (A): CA 56.076 56.076 55.722 0.354 RESID 12 (A): CB 19.244 19.244 18.346 0.898 RESID 12 (A): H 8.671 8.671 8.599 0.072 RESID 13 (K): N 116.977 116.977 117.780 -0.803 RESID 13 (K): C 179.646 179.646 178.719 0.927 RESID 13 (K): CA 58.921 58.921 59.873 -0.952 RESID 13 (K): CB 31.443 31.443 32.219 -0.776 RESID 13 (K): H 8.061 8.061 7.898 0.163 RESID 14 (D): N 121.988 121.988 120.197 1.791 RESID 14 (D): HA 4.353 4.353 4.360 -0.007 RESID 14 (D): C 179.446 179.446 178.498 0.948 RESID 14 (D): CA 57.509 57.509 56.810 0.698 RESID 14 (D): CB 40.001 40.001 40.332 -0.331 RESID 14 (D): H 7.669 7.669 7.586 0.083 RESID 15 (F): N 119.588 119.588 118.074 1.514 RESID 15 (F): HA 4.344 4.344 4.199 0.145 RESID 15 (F): C 178.373 178.373 178.028 0.345 RESID 15 (F): CA 62.237 62.237 61.688 0.549 RESID 15 (F): CB 37.496 37.496 38.730 -1.234 RESID 15 (F): H 7.913 7.913 8.374 -0.461 RESID 16 (D): N 121.705 121.705 119.768 1.937 RESID 16 (D): HA 3.995 3.995 4.441 -0.446 RESID 16 (D): C 180.071 180.071 178.991 1.080 RESID 16 (D): CA 58.149 58.149 57.628 0.521 RESID 16 (D): CB 41.487 41.487 40.880 0.607 RESID 16 (D): H 8.324 8.324 8.149 0.175 RESID 17 (K): N 118.825 118.825 119.745 -0.920 RESID 17 (K): HA 4.037 4.037 4.101 -0.064 RESID 17 (K): C 178.407 178.407 177.790 0.617 RESID 17 (K): CA 59.061 59.061 58.869 0.192 RESID 17 (K): CB 32.584 32.584 32.569 0.015 RESID 17 (K): H 7.834 7.834 7.752 0.082 RESID 18 (V): N 110.562 110.562 117.273 -6.711 RESID 18 (V): HA 4.516 4.516 4.104 0.412 RESID 18 (V): C 176.144 176.144 176.680 -0.536 RESID 18 (V): CA 60.874 60.874 63.101 -2.227 RESID 18 (V): CB 31.160 31.160 31.907 -0.747 RESID 18 (V): H 7.185 7.185 7.599 -0.414 RESID 19 (G): N 109.272 109.272 107.713 1.559 RESID 19 (G): C 175.043 175.043 174.946 0.097 RESID 19 (G): CA 45.831 45.831 45.501 0.330 RESID 19 (G): H 7.723 7.723 7.834 -0.111 RESID 20 (L): N 125.428 125.428 121.639 3.789 RESID 20 (L): HA 4.320 4.320 4.645 -0.325 RESID 20 (L): C 177.949 177.949 177.403 0.546 RESID 20 (L): CA 52.804 52.804 53.357 -0.553 RESID 20 (L): CB 39.917 39.917 39.627 0.290 RESID 20 (L): H 8.083 8.083 8.225 -0.142 RESID 21 (G): N 107.804 107.804 110.170 -2.366 RESID 21 (G): C 176.278 176.278 176.214 0.064 RESID 21 (G): CA 47.294 47.294 47.666 -0.372 RESID 21 (G): H 7.982 7.982 7.908 0.074 RESID 22 (I): N 121.319 121.319 121.589 -0.270 RESID 22 (I): HA 3.910 3.910 3.792 0.118 RESID 22 (I): C 176.604 176.604 177.654 -1.050 RESID 22 (I): CA 61.446 61.446 63.148 -1.702 RESID 22 (I): CB 35.566 35.566 36.570 -1.004 RESID 22 (I): H 8.478 8.478 7.907 0.571 RESID 23 (I): N 120.377 120.377 119.746 0.631 RESID 23 (I): HA 3.713 3.713 3.679 0.034 RESID 23 (I): C 178.581 178.581 178.184 0.397 RESID 23 (I): CA 64.246 64.246 62.899 1.347 RESID 23 (I): CB 36.199 36.199 35.808 0.391 RESID 23 (I): H 6.869 6.869 7.587 -0.718 RESID 24 (G): N 103.449 103.449 108.247 -4.798 RESID 24 (G): C 175.308 175.308 175.680 -0.372 RESID 24 (G): CA 47.943 47.943 47.224 0.719 RESID 24 (G): H 7.488 7.488 8.094 -0.606 RESID 25 (Y): N 124.685 124.685 124.147 0.538 RESID 25 (Y): HA 3.666 3.666 3.770 -0.104 RESID 25 (Y): C 176.208 176.208 177.072 -0.864 RESID 25 (Y): CA 61.371 61.371 60.626 0.745 RESID 25 (Y): CB 38.267 38.267 38.471 -0.204 RESID 25 (Y): H 7.931 7.931 8.183 -0.252 RESID 26 (Y): N 117.001 117.001 119.877 -2.876 RESID 26 (Y): HA 3.941 3.941 3.932 0.009 RESID 26 (Y): C 178.753 178.753 177.431 1.322 RESID 26 (Y): CA 64.260 64.260 62.031 2.229 RESID 26 (Y): CB 37.521 37.521 38.675 -1.154 RESID 26 (Y): H 7.693 7.693 7.893 -0.200 RESID 27 (L): N 118.657 118.657 117.057 1.600 RESID 27 (L): HA 4.311 4.311 3.997 0.314 RESID 27 (L): CA 58.297 58.297 57.949 0.348 RESID 27 (L): CB 42.723 42.723 40.871 1.852 RESID 27 (L): H 8.339 8.339 7.923 0.416 RESID 28 (Q): N 118.593 118.593 118.832 -0.239 RESID 28 (Q): HA 3.651 3.651 3.804 -0.153 RESID 28 (Q): C 177.282 177.282 178.493 -1.211 RESID 28 (Q): CA 58.829 58.829 59.043 -0.214 RESID 28 (Q): CB 29.648 29.648 28.469 1.179 RESID 28 (Q): H 7.970 7.970 7.598 0.372 RESID 29 (L): N 122.111 122.111 119.523 2.588 RESID 29 (L): HA 3.944 3.944 3.710 0.234 RESID 29 (L): CA 58.666 58.666 57.563 1.103 RESID 29 (L): CB 42.008 42.008 41.231 0.777 RESID 29 (L): H 7.979 7.979 7.287 0.692 RESID 30 (Y): N 119.283 119.283 120.154 -0.871 RESID 30 (Y): C 175.775 175.775 177.240 -1.465 RESID 30 (Y): CA 59.094 59.094 60.713 -1.619 RESID 30 (Y): CB 39.073 39.073 38.300 0.773 RESID 30 (Y): H 8.093 8.093 7.543 0.550 RESID 31 (A): N 121.327 121.327 122.186 -0.859 RESID 31 (A): HA 3.368 3.368 3.835 -0.467 RESID 31 (A): C 178.955 178.955 178.856 0.099 RESID 31 (A): CA 55.547 55.547 55.305 0.242 RESID 31 (A): CB 17.963 17.963 18.208 -0.245 RESID 31 (A): H 8.394 8.394 8.423 -0.029 RESID 32 (V): N 116.757 116.757 118.442 -1.685 RESID 32 (V): HA 3.260 3.260 3.549 -0.289 RESID 32 (V): CA 67.662 67.662 65.637 2.025 RESID 32 (V): CB 30.971 30.971 31.634 -0.663 RESID 32 (V): H 8.020 8.020 7.600 0.420 RESID 33 (E): N 118.775 118.775 119.702 -0.927 RESID 33 (E): HA 3.989 3.989 3.796 0.193 RESID 33 (E): C 179.746 179.746 178.955 0.791 RESID 33 (E): CA 60.003 60.003 59.399 0.604 RESID 33 (E): H 7.358 7.358 7.565 -0.207 RESID 34 (L): N 120.632 120.632 121.787 -1.155 RESID 34 (L): HA 3.649 3.649 3.881 -0.232 RESID 34 (L): C 180.336 180.336 178.691 1.645 RESID 34 (L): CA 57.675 57.675 57.672 0.003 RESID 34 (L): CB 41.588 41.588 41.783 -0.195 RESID 34 (L): H 8.390 8.390 7.875 0.515 RESID 35 (I): N 121.240 121.240 118.090 3.150 RESID 35 (I): HA 3.542 3.542 3.845 -0.303 RESID 35 (I): C 178.604 178.604 177.462 1.142 RESID 35 (I): CA 65.547 65.547 64.765 0.782 RESID 35 (I): CB 38.731 38.731 37.928 0.803 RESID 35 (I): H 8.129 8.129 7.489 0.640 RESID 36 (L): N 115.637 115.637 117.085 -1.448 RESID 36 (L): HA 4.008 4.008 4.094 -0.086 RESID 36 (L): C 178.001 178.001 178.131 -0.130 RESID 36 (L): CA 56.076 56.076 56.654 -0.578 RESID 36 (L): CB 39.934 39.934 42.060 -2.126 RESID 36 (L): H 8.416 8.416 7.773 0.643 RESID 37 (S): N 114.106 114.106 111.446 2.660 RESID 37 (S): HA 3.991 3.991 4.255 -0.264 RESID 37 (S): C 173.997 173.997 175.225 -1.228 RESID 37 (S): CA 60.311 60.311 59.451 0.860 RESID 37 (S): CB 63.746 63.746 63.783 -0.037 RESID 37 (S): H 7.517 7.517 7.755 -0.238 RESID 38 (E): N 123.003 123.003 122.596 0.407 RESID 38 (E): HA 4.369 4.369 4.185 0.184 RESID 38 (E): C 175.780 175.780 176.085 -0.305 RESID 38 (E): CA 55.365 55.365 56.075 -0.710 RESID 38 (E): CB 30.293 30.293 30.877 -0.584 RESID 38 (E): H 7.151 7.151 7.525 -0.374 RESID 39 (E): N 126.166 126.166 123.217 2.949 RESID 39 (E): HA 4.009 4.009 4.148 -0.139 RESID 39 (E): C 176.652 176.652 175.656 0.996 RESID 39 (E): CA 58.198 58.198 56.785 1.413 RESID 39 (E): CB 30.035 30.035 30.423 -0.388 RESID 39 (E): H 8.587 8.587 8.480 0.107 RESID 40 (D): N 120.047 120.047 121.482 -1.435 RESID 40 (D): HA 4.550 4.550 4.457 0.093 RESID 40 (D): C 175.035 175.035 175.924 -0.889 RESID 40 (D): CA 53.368 53.368 55.221 -1.853 RESID 40 (D): CB 40.023 40.023 40.759 -0.736 RESID 40 (D): H 8.504 8.504 8.522 -0.018 RESID 41 (R): N 120.671 120.671 122.681 -2.010 RESID 41 (R): HA 4.389 4.389 4.600 -0.211 RESID 41 (R): C 175.755 175.755 175.980 -0.225 RESID 41 (R): CA 55.008 55.008 54.613 0.395 RESID 41 (R): CB 31.549 31.549 32.616 -1.067 RESID 41 (R): H 7.672 7.672 8.336 -0.664 RESID 42 (S): N 120.330 120.330 116.029 4.301 RESID 42 (S): HA 3.837 3.837 4.398 -0.561 RESID 42 (S): CA 57.326 57.326 58.044 -0.718 RESID 42 (S): CB 65.762 65.762 64.211 1.551 RESID 42 (S): H 8.544 8.544 8.271 0.273 RESID 43 (Q): HA 3.989 3.989 4.004 -0.015 RESID 43 (Q): C 178.907 178.907 178.004 0.903 RESID 43 (Q): CA 59.370 59.370 58.509 0.861 RESID 43 (Q): CB 27.963 27.963 28.608 -0.645 RESID 44 (E): N 120.328 120.328 119.593 0.735 RESID 44 (E): HA 4.013 4.013 3.990 0.023 RESID 44 (E): C 179.824 179.824 178.588 1.236 RESID 44 (E): CA 60.045 60.045 58.905 1.140 RESID 44 (E): CB 28.648 28.648 29.021 -0.373 RESID 44 (E): H 8.938 8.938 7.726 1.212 RESID 45 (M): N 121.030 121.030 118.382 2.648 RESID 45 (M): HA 4.412 4.412 4.216 0.196 RESID 45 (M): C 180.357 180.357 177.632 2.725 RESID 45 (M): CA 57.209 57.209 59.562 -2.353 RESID 45 (M): CB 32.436 32.436 32.488 -0.052 RESID 45 (M): H 7.756 7.756 7.880 -0.124 RESID 46 (T): N 120.008 120.008 116.337 3.671 RESID 46 (T): HA 4.071 4.071 3.883 0.188 RESID 46 (T): CA 67.096 67.096 67.411 -0.315 RESID 46 (T): CB 68.954 68.954 68.245 0.709 RESID 46 (T): H 8.187 8.187 7.347 0.840 RESID 47 (A): HA 4.109 4.109 4.118 -0.009 RESID 47 (A): C 180.118 180.118 179.144 0.974 RESID 47 (A): CA 55.339 55.339 54.906 0.433 RESID 47 (A): CB 17.832 17.832 18.252 -0.420 RESID 47 (A): H 8.238 8.238 7.695 0.543 RESID 48 (L): N 122.093 122.093 118.819 3.274 RESID 48 (L): HA 4.263 4.263 3.911 0.352 RESID 48 (L): C 179.103 179.103 179.048 0.055 RESID 48 (L): CA 57.740 57.740 57.510 0.231 RESID 48 (L): CB 40.796 40.796 41.462 -0.665 RESID 48 (L): H 7.778 7.778 7.657 0.121 RESID 49 (A): N 120.130 120.130 121.856 -1.726 RESID 49 (A): HA 3.721 3.721 3.959 -0.238 RESID 49 (A): C 178.676 178.676 179.459 -0.783 RESID 49 (A): CA 55.721 55.721 55.413 0.308 RESID 49 (A): CB 17.827 17.827 18.031 -0.204 RESID 49 (A): H 8.432 8.432 8.210 0.222 RESID 50 (T): N 113.333 113.333 115.049 -1.716 RESID 50 (T): HA 3.895 3.895 3.897 -0.002 RESID 50 (T): C 174.948 174.948 176.631 -1.683 RESID 50 (T): CA 67.334 67.334 67.105 0.229 RESID 50 (T): CB 68.864 68.864 68.477 0.387 RESID 50 (T): H 7.857 7.857 7.761 0.096 RESID 51 (E): N 122.698 122.698 122.053 0.645 RESID 51 (E): HA 4.068 4.068 4.089 -0.021 RESID 51 (E): C 179.997 179.997 178.557 1.440 RESID 51 (E): CA 59.433 59.433 59.074 0.359 RESID 51 (E): CB 29.517 29.517 29.302 0.215 RESID 51 (E): H 7.817 7.817 7.659 0.158 RESID 52 (L): N 121.100 121.100 121.223 -0.123 RESID 52 (L): HA 4.129 4.129 4.078 0.051 RESID 52 (L): CA 57.889 57.889 57.826 0.063 RESID 52 (L): CB 41.947 41.947 41.717 0.230 RESID 52 (L): H 8.628 8.628 7.807 0.821 RESID 53 (L): N 119.935 119.935 119.883 0.052 RESID 53 (L): C 179.671 179.671 178.314 1.357 RESID 53 (L): H 8.303 8.303 7.746 0.557 RESID 54 (D): N 120.339 120.339 118.753 1.586 RESID 54 (D): C 179.106 179.106 178.456 0.650 RESID 54 (D): H 7.901 7.901 7.888 0.013 RESID 55 (T): N 120.237 120.237 116.563 3.674 RESID 55 (T): HA 3.696 3.696 4.071 -0.375 RESID 55 (T): CA 67.340 67.340 67.041 0.299 RESID 55 (T): CB 68.151 68.151 68.604 -0.453 RESID 55 (T): H 8.262 8.262 7.703 0.559 RESID 56 (I): N 123.953 123.953 122.471 1.482 RESID 56 (I): HA 3.843 3.843 3.737 0.106 RESID 56 (I): CA 65.894 65.894 65.914 -0.020 RESID 56 (I): CB 38.133 38.133 37.719 0.413 RESID 56 (I): H 8.930 8.930 7.777 1.153 RESID 57 (E): CB 29.581 29.581 29.780 -0.199 RESID 58 (A): HA 4.031 4.031 4.147 -0.116 RESID 58 (A): C 179.875 179.875 179.496 0.379 RESID 58 (A): CA 55.266 55.266 54.785 0.481 RESID 58 (A): CB 17.985 17.985 18.328 -0.344 RESID 58 (A): H 7.764 7.764 8.552 -0.788 RESID 59 (F): N 121.988 121.988 120.265 1.723 RESID 59 (F): HA 4.226 4.226 4.192 0.034 RESID 59 (F): CA 61.439 61.439 61.153 0.286 RESID 59 (F): CB 39.363 39.363 39.303 0.060 RESID 59 (F): H 8.159 8.159 8.635 -0.476 RESID 60 (K): HA 3.541 3.541 3.829 -0.288 RESID 60 (K): C 179.438 179.438 178.967 0.471 RESID 60 (K): CA 60.136 60.136 59.504 0.632 RESID 60 (K): CB 32.058 32.058 32.429 -0.371 RESID 61 (K): N 119.262 119.262 118.226 1.036 RESID 61 (K): HA 3.945 3.945 4.187 -0.242 RESID 61 (K): C 178.730 178.730 178.433 0.297 RESID 61 (K): CA 59.042 59.042 57.561 1.481 RESID 61 (K): CB 32.642 32.642 32.094 0.548 RESID 61 (K): H 7.832 7.832 7.886 -0.054 RESID 62 (E): N 120.790 120.790 120.439 0.351 RESID 62 (E): HA 3.935 3.935 4.003 -0.068 RESID 62 (E): C 178.424 178.424 178.083 0.341 RESID 62 (E): CA 58.714 58.714 58.985 -0.271 RESID 62 (E): CB 29.230 29.230 29.272 -0.042 RESID 62 (E): H 7.982 7.982 8.127 -0.145 RESID 63 (I): N 118.463 118.463 116.965 1.498 RESID 63 (I): HA 3.689 3.689 3.790 -0.101 RESID 63 (I): C 177.555 177.555 177.198 0.357 RESID 63 (I): CA 61.499 61.499 62.760 -1.260 RESID 63 (I): CB 36.524 36.524 38.464 -1.940 RESID 63 (I): H 7.732 7.732 7.337 0.395 RESID 64 (G): N 107.973 107.973 106.794 1.179 RESID 64 (G): C 175.271 175.271 175.198 0.073 RESID 64 (G): CA 45.902 45.902 45.523 0.379 RESID 64 (G): H 7.661 7.661 7.742 -0.081 RESID 65 (G): N 108.464 108.464 107.518 0.946 RESID 65 (G): C 174.800 174.800 175.596 -0.796 RESID 65 (G): CA 45.646 45.646 45.183 0.463 RESID 65 (G): H 7.808 7.808 8.380 -0.572 RESID 66 (E): N 121.162 121.162 120.659 0.503 RESID 66 (E): HA 4.105 4.105 4.034 0.071 RESID 66 (E): C 177.230 177.230 177.805 -0.575 RESID 66 (E): CA 57.224 57.224 59.002 -1.778 RESID 66 (E): CB 29.992 29.992 29.363 0.628 RESID 66 (E): H 8.203 8.203 7.596 0.607 RESID 67 (S): N 116.468 116.468 114.294 2.174 RESID 67 (S): HA 4.249 4.249 4.191 0.058 RESID 67 (S): C 174.640 174.640 176.994 -2.354 RESID 67 (S): CA 58.930 58.930 61.325 -2.396 RESID 67 (S): CB 63.912 63.912 62.831 1.081 RESID 67 (S): H 8.206 8.206 8.359 -0.153 RESID 68 (E): N 122.400 122.400 121.012 1.388 RESID 68 (E): HA 4.153 4.153 4.096 0.057 RESID 68 (E): C 176.349 176.349 177.253 -0.904 RESID 68 (E): CA 56.823 56.823 58.808 -1.985 RESID 68 (E): CB 29.981 29.981 29.058 0.923 RESID 68 (E): H 8.168 8.168 8.490 -0.322 RESID 69 (A): N 124.342 124.342 120.372 3.970 RESID 69 (A): HA 4.188 4.188 4.000 0.188 RESID 69 (A): C 178.027 178.027 178.251 -0.224 RESID 69 (A): CA 52.558 52.558 54.023 -1.465 RESID 69 (A): CB 19.492 19.492 18.921 0.571 RESID 69 (A): H 7.939 7.939 7.473 0.466 RESID 70 (E): N 121.059 121.059 118.100 2.959 RESID 70 (E): HA 4.114 4.114 4.471 -0.357 RESID 70 (E): C 176.519 176.519 175.300 1.219 RESID 70 (E): CA 57.304 57.304 55.108 2.196 RESID 70 (E): CB 29.827 29.827 30.732 -0.905 RESID 70 (E): H 8.430 8.430 7.532 0.898 RESID 71 (D): N 120.274 120.274 123.248 -2.974 RESID 71 (D): HA 4.532 4.532 4.314 0.218 RESID 71 (D): C 176.369 176.369 176.910 -0.541 RESID 71 (D): CA 54.251 54.251 55.278 -1.027 RESID 71 (D): CB 40.840 40.840 39.574 1.266 RESID 71 (D): H 8.305 8.305 9.109 -0.804 RESID 72 (S): N 116.165 116.165 113.830 2.335 RESID 72 (S): HA 4.241 4.241 4.081 0.160 RESID 72 (S): C 174.567 174.567 175.851 -1.284 RESID 72 (S): CA 59.031 59.031 61.515 -2.484 RESID 72 (S): CB 64.040 64.040 63.004 1.036 RESID 72 (S): H 7.964 7.964 8.211 -0.247 RESID 73 (D): N 122.440 122.440 122.499 -0.059 RESID 73 (D): HA 4.534 4.534 4.380 0.154 RESID 73 (D): C 176.882 176.882 178.575 -1.693 RESID 73 (D): CA 54.443 54.443 57.618 -3.175 RESID 73 (D): CB 41.336 41.336 40.151 1.185 RESID 73 (D): H 8.392 8.392 8.634 -0.242 RESID 74 (K): N 123.270 123.270 120.904 2.366 RESID 74 (K): HA 4.093 4.093 4.034 0.059 RESID 74 (K): C 177.608 177.608 178.663 -1.055 RESID 74 (K): CA 57.465 57.465 59.748 -2.283 RESID 74 (K): CB 32.146 32.146 32.461 -0.315 RESID 74 (K): H 8.317 8.317 7.518 0.799 RESID 75 (S): N 116.557 116.557 116.433 0.124 RESID 75 (S): HA 4.197 4.197 4.136 0.061 RESID 75 (S): C 175.988 175.988 176.654 -0.666 RESID 75 (S): CA 60.434 60.434 62.053 -1.619 RESID 75 (S): CB 63.172 63.172 63.188 -0.016 RESID 75 (S): H 8.387 8.387 8.099 0.288 RESID 76 (L): N 123.910 123.910 121.707 2.203 RESID 76 (L): HA 4.170 4.170 4.000 0.170 RESID 76 (L): C 178.083 178.083 178.722 -0.639 RESID 76 (L): CA 56.492 56.492 57.812 -1.319 RESID 76 (L): CB 41.697 41.697 41.723 -0.026 RESID 76 (L): H 8.059 8.059 8.407 -0.348 RESID 77 (H): N 120.620 120.620 119.690 0.930 RESID 77 (H): HA 4.288 4.288 4.253 0.035 RESID 77 (H): C 177.667 177.667 177.722 -0.055 RESID 77 (H): CA 58.422 58.422 59.860 -1.438 RESID 77 (H): CB 30.264 30.264 29.710 0.554 RESID 77 (H): H 7.936 7.936 8.024 -0.088 RESID 78 (V): N 121.774 121.774 119.912 1.862 RESID 78 (V): HA 3.677 3.677 3.613 0.064 RESID 78 (V): CA 65.606 65.606 66.326 -0.720 RESID 78 (V): CB 31.864 31.864 31.303 0.561 RESID 78 (V): H 7.916 7.916 7.993 -0.077 RESID 79 (M): N 119.660 119.660 118.223 1.437 RESID 79 (M): HA 3.925 3.925 4.106 -0.181 RESID 79 (M): C 177.077 177.077 178.832 -1.755 RESID 79 (M): CA 58.862 58.862 57.600 1.262 RESID 79 (M): CB 32.852 32.852 30.992 1.860 RESID 79 (M): H 8.149 8.149 8.151 -0.002 RESID 80 (N): N 117.337 117.337 118.613 -1.276 RESID 80 (N): HA 4.138 4.138 4.719 -0.581 RESID 80 (N): C 178.133 178.133 178.233 -0.100 RESID 80 (N): CA 57.039 57.039 56.395 0.644 RESID 80 (N): CB 38.996 38.996 38.583 0.413 RESID 80 (N): H 8.202 8.202 8.780 -0.578 RESID 81 (T): N 115.517 115.517 118.422 -2.905 RESID 81 (T): HA 3.896 3.896 3.943 -0.047 RESID 81 (T): C 175.186 175.186 176.166 -0.980 RESID 81 (T): CA 66.221 66.221 67.449 -1.228 RESID 81 (T): CB 69.087 69.087 68.706 0.382 RESID 81 (T): H 7.944 7.944 8.031 -0.087 RESID 82 (L): N 119.074 119.074 120.443 -1.369 RESID 82 (L): HA 3.981 3.981 4.019 -0.038 RESID 82 (L): C 177.583 177.583 177.843 -0.260 RESID 82 (L): CA 56.540 56.540 57.276 -0.736 RESID 82 (L): CB 41.793 41.793 41.793 -0.000 RESID 82 (L): H 7.547 7.547 7.640 -0.093 RESID 83 (I): N 118.085 118.085 115.615 2.470 RESID 83 (I): HA 3.843 3.843 3.477 0.366 RESID 83 (I): C 176.413 176.413 176.973 -0.560 RESID 83 (I): CA 62.727 62.727 63.011 -0.284 RESID 83 (I): CB 37.698 37.698 38.212 -0.513 RESID 83 (I): H 7.409 7.409 7.475 -0.066 RESID 84 (H): N 116.152 116.152 114.715 1.437 RESID 84 (H): HA 4.595 4.595 4.470 0.125 RESID 84 (H): C 175.707 175.707 175.038 0.669 RESID 84 (H): CA 58.628 58.628 57.593 1.035 RESID 84 (H): CB 31.403 31.403 30.981 0.422 RESID 84 (H): H 7.194 7.194 7.847 -0.653 RESID 85 (D): N 122.322 122.322 120.156 2.166 RESID 85 (D): HA 4.534 4.534 4.762 -0.228 RESID 85 (D): C 175.580 175.580 176.419 -0.839 RESID 85 (D): CA 53.345 53.345 53.069 0.277 RESID 85 (D): CB 41.118 41.118 41.383 -0.265 RESID 85 (D): H 8.505 8.505 8.025 0.480 RESID 86 (Q): N 122.783 122.783 126.970 -4.187 RESID 86 (Q): HA 3.963 3.963 4.054 -0.091 RESID 86 (Q): C 178.581 178.581 177.880 0.701 RESID 86 (Q): CA 57.954 57.954 59.352 -1.398 RESID 86 (Q): CB 28.894 28.894 29.185 -0.291 RESID 86 (Q): H 8.803 8.803 8.736 0.067 RESID 87 (E): N 121.794 121.794 118.944 2.850 RESID 87 (E): HA 4.013 4.013 4.118 -0.105 RESID 87 (E): C 178.290 178.290 178.844 -0.554 RESID 87 (E): CA 59.038 59.038 59.473 -0.435 RESID 87 (E): CB 28.980 28.980 29.454 -0.475 RESID 87 (E): H 8.072 8.072 8.396 -0.324 RESID 88 (K): N 119.345 119.345 119.409 -0.064 RESID 88 (K): HA 3.755 3.755 4.074 -0.319 RESID 88 (K): C 180.040 180.040 178.882 1.158 RESID 88 (K): CA 59.411 59.411 59.013 0.398 RESID 88 (K): CB 32.007 32.007 32.278 -0.271 RESID 88 (K): H 7.588 7.588 7.791 -0.203 RESID 89 (A): N 123.933 123.933 122.562 1.371 RESID 89 (A): HA 3.739 3.739 4.148 -0.409 RESID 89 (A): C 177.457 177.457 179.228 -1.771 RESID 89 (A): CA 55.970 55.970 55.294 0.676 RESID 89 (A): CB 18.656 18.656 18.213 0.443 RESID 89 (A): H 8.500 8.500 7.754 0.746 RESID 90 (K): N 119.244 119.244 119.913 -0.669 RESID 90 (K): HA 4.044 4.044 3.910 0.134 RESID 90 (K): C 177.774 177.774 178.675 -0.901 RESID 90 (K): CA 59.078 59.078 59.609 -0.531 RESID 90 (K): CB 30.241 30.241 32.422 -2.181 RESID 90 (K): H 6.845 6.845 7.920 -1.075 RESID 91 (I): N 117.718 117.718 117.255 0.463 RESID 91 (I): HA 3.398 3.398 3.650 -0.252 RESID 91 (I): C 177.670 177.670 177.636 0.034 RESID 91 (I): CA 63.998 63.998 64.671 -0.673 RESID 91 (I): CB 37.801 37.801 37.035 0.766 RESID 91 (I): H 7.293 7.293 7.759 -0.466 RESID 92 (Y): N 121.868 121.868 121.442 0.426 RESID 92 (Y): HA 4.123 4.123 4.064 0.059 RESID 92 (Y): C 178.781 178.781 177.555 1.226 RESID 92 (Y): CA 61.642 61.642 62.394 -0.752 RESID 92 (Y): CB 39.221 39.221 38.903 0.318 RESID 92 (Y): H 8.016 8.016 7.916 0.100 RESID 93 (M): N 118.984 118.984 118.216 0.768 RESID 93 (M): HA 3.952 3.952 4.047 -0.095 RESID 93 (M): C 179.925 179.925 178.277 1.648 RESID 93 (M): CA 57.589 57.589 59.279 -1.690 RESID 93 (M): CB 30.752 30.752 32.697 -1.945 RESID 93 (M): H 8.464 8.464 8.756 -0.292 RESID 94 (L): N 125.441 125.441 121.772 3.669 RESID 94 (L): HA 3.870 3.870 4.002 -0.132 RESID 94 (L): C 177.937 177.937 178.446 -0.509 RESID 94 (L): CA 58.761 58.761 58.199 0.562 RESID 94 (L): CB 41.762 41.762 41.572 0.190 RESID 94 (L): H 8.927 8.927 8.893 0.034 RESID 95 (N): N 119.066 119.066 117.669 1.397 RESID 95 (N): HA 4.262 4.262 4.370 -0.108 RESID 95 (N): CA 56.273 56.273 56.029 0.244 RESID 95 (N): CB 37.605 37.605 38.063 -0.458 RESID 95 (N): H 8.691 8.691 8.078 0.613 RESID 96 (F): HA 4.665 4.665 4.215 0.450 RESID 96 (F): CA 62.071 62.071 61.629 0.442 RESID 96 (F): H 8.317 8.317 7.912 0.405 RESID 97 (T): N 118.178 118.178 114.708 3.470 RESID 97 (T): HA 3.338 3.338 3.883 -0.545 RESID 97 (T): C 176.074 176.074 177.135 -1.061 RESID 97 (T): CA 67.986 67.986 66.418 1.568 RESID 97 (T): H 8.214 8.214 8.771 -0.557 RESID 98 (M): N 120.097 120.097 120.836 -0.739 RESID 98 (M): HA 4.403 4.403 4.074 0.329 RESID 98 (M): C 178.696 178.696 178.424 0.272 RESID 98 (M): CA 57.029 57.029 57.045 -0.016 RESID 98 (M): CB 29.898 29.898 31.108 -1.210 RESID 98 (M): H 8.885 8.885 8.057 0.828 RESID 99 (S): N 114.959 114.959 116.432 -1.473 RESID 99 (S): HA 4.199 4.199 4.119 0.080 RESID 99 (S): C 176.565 176.565 176.631 -0.066 RESID 99 (S): CA 61.965 61.965 61.083 0.882 RESID 99 (S): CB 62.565 62.565 63.035 -0.470 RESID 99 (S): H 7.515 7.515 7.914 -0.399 RESID 100 (L): N 125.380 125.380 124.210 1.170 RESID 100 (L): HA 3.776 3.776 3.829 -0.053 RESID 100 (L): C 177.689 177.689 178.014 -0.325 RESID 100 (L): CA 58.057 58.057 57.481 0.576 RESID 100 (L): CB 41.550 41.550 41.587 -0.037 RESID 100 (L): H 7.400 7.400 8.362 -0.962 RESID 101 (Y): N 120.597 120.597 119.363 1.234 RESID 101 (Y): HA 4.116 4.116 3.943 0.173 RESID 101 (Y): C 176.825 176.825 177.289 -0.464 RESID 101 (Y): CA 61.888 61.888 62.340 -0.452 RESID 101 (Y): CB 38.993 38.993 38.270 0.723 RESID 101 (Y): H 8.880 8.880 8.414 0.466 RESID 102 (N): N 116.869 116.869 117.035 -0.166 RESID 102 (N): HA 4.166 4.166 4.179 -0.013 RESID 102 (N): C 179.089 179.089 177.435 1.654 RESID 102 (N): CA 56.212 56.212 56.125 0.087 RESID 102 (N): CB 37.734 37.734 38.086 -0.352 RESID 102 (N): H 8.543 8.543 7.916 0.627 RESID 103 (E): N 121.259 121.259 119.878 1.381 RESID 103 (E): HA 3.986 3.986 3.894 0.091 RESID 103 (E): C 179.968 179.968 178.596 1.372 RESID 103 (E): CA 59.517 59.517 59.398 0.119 RESID 103 (E): CB 29.550 29.550 29.648 -0.098 RESID 103 (E): H 7.872 7.872 8.170 -0.298 RESID 104 (K): N 120.268 120.268 120.234 0.034 RESID 104 (K): HA 4.046 4.046 3.972 0.074 RESID 104 (K): C 178.355 178.355 178.844 -0.489 RESID 104 (K): CA 56.735 56.735 58.746 -2.011 RESID 104 (K): CB 29.113 29.113 31.868 -2.755 RESID 104 (K): H 8.384 8.384 7.584 0.800 RESID 105 (L): N 121.622 121.622 118.725 2.897 RESID 105 (L): HA 3.741 3.741 3.626 0.115 RESID 105 (L): C 180.552 180.552 178.594 1.958 RESID 105 (L): CA 58.172 58.172 58.037 0.135 RESID 105 (L): CB 41.030 41.030 41.130 -0.100 RESID 105 (L): H 8.400 8.400 7.744 0.656 RESID 106 (K): N 119.498 119.498 118.026 1.472 RESID 106 (K): HA 3.914 3.914 3.922 -0.008 RESID 106 (K): C 178.419 178.419 179.279 -0.860 RESID 106 (K): CA 59.383 59.383 59.022 0.361 RESID 106 (K): CB 31.808 31.808 31.463 0.345 RESID 106 (K): H 7.067 7.067 7.484 -0.417 RESID 107 (Q): N 121.405 121.405 118.747 2.658 RESID 107 (Q): HA 3.851 3.851 4.077 -0.226 RESID 107 (Q): C 177.935 177.935 179.079 -1.144 RESID 107 (Q): CA 58.481 58.481 58.411 0.070 RESID 107 (Q): CB 26.798 26.798 28.238 -1.440 RESID 107 (Q): H 7.460 7.460 7.774 -0.314 RESID 108 (L): N 119.561 119.561 119.904 -0.343 RESID 108 (L): HA 3.801 3.801 4.216 -0.415 RESID 108 (L): C 179.195 179.195 179.441 -0.246 RESID 108 (L): CA 58.393 58.393 58.121 0.272 RESID 108 (L): CB 41.266 41.266 41.633 -0.367 RESID 108 (L): H 8.208 8.208 7.928 0.280 RESID 109 (K): N 118.535 118.535 118.435 0.100 RESID 109 (K): HA 4.252 4.252 4.311 -0.059 RESID 109 (K): C 177.726 177.726 178.489 -0.763 RESID 109 (K): CA 58.730 58.730 59.374 -0.644 RESID 109 (K): CB 32.410 32.410 32.623 -0.213 RESID 109 (K): H 7.168 7.168 7.691 -0.523 RESID 110 (D): N 117.463 117.463 116.968 0.495 RESID 110 (D): HA 4.605 4.605 4.693 -0.088 RESID 110 (D): C 177.360 177.360 176.670 0.690 RESID 110 (D): CA 55.896 55.896 55.062 0.834 RESID 110 (D): CB 42.577 42.577 41.771 0.806 RESID 110 (D): H 7.861 7.861 8.512 -0.651 RESID 111 (G): N 113.059 113.059 108.159 4.900 RESID 111 (G): CA 42.052 42.052 42.670 -0.618 RESID 111 (G): H 8.479 8.479 7.889 0.590 RESID 112 (P): HA 4.463 4.463 3.673 0.790 RESID 112 (P): C 175.090 175.090 175.842 -0.752 RESID 112 (P): CA 61.364 61.364 62.154 -0.790 RESID 112 (P): CB 34.850 34.850 32.468 2.381 RESID 113 (W): N 123.164 123.164 120.783 2.381 RESID 113 (W): HA 4.710 4.710 4.774 -0.064 RESID 113 (W): C 174.605 174.605 174.872 -0.267 RESID 113 (W): CA 57.905 57.905 56.360 1.545 RESID 113 (W): CB 27.293 27.293 30.117 -2.824 RESID 113 (W): H 8.687 8.687 7.509 1.178 RESID 114 (D): N 121.356 121.356 121.820 -0.464 RESID 114 (D): HA 4.861 4.861 4.928 -0.067 RESID 114 (D): CA 52.249 52.249 52.603 -0.354 RESID 114 (D): CB 43.141 43.141 44.140 -0.999 RESID 114 (D): H 6.985 6.985 8.408 -1.423 RESID 115 (V): N 118.649 118.649 119.260 -0.611 RESID 115 (V): HA 3.842 3.842 3.915 -0.073 RESID 115 (V): C 177.739 177.739 177.455 0.284 RESID 115 (V): CA 65.569 65.569 65.758 -0.189 RESID 115 (V): CB 31.677 31.677 31.959 -0.282 RESID 115 (V): H 8.206 8.206 8.474 -0.268 RESID 116 (M): N 120.401 120.401 118.436 1.965 RESID 116 (M): HA 4.303 4.303 4.194 0.109 RESID 116 (M): C 179.269 179.269 178.455 0.814 RESID 116 (M): CA 57.634 57.634 59.095 -1.461 RESID 116 (M): CB 30.414 30.414 31.810 -1.396 RESID 116 (M): H 7.642 7.642 8.106 -0.464 RESID 117 (L): N 125.503 125.503 119.006 6.497 RESID 117 (L): HA 4.245 4.245 3.901 0.344 RESID 117 (L): C 178.445 178.445 179.009 -0.564 RESID 117 (L): CA 58.200 58.200 57.735 0.465 RESID 117 (L): CB 40.089 40.089 41.025 -0.936 RESID 117 (L): H 8.157 8.157 7.588 0.569 RESID 118 (K): N 119.052 119.052 119.401 -0.349 RESID 118 (K): HA 3.805 3.805 3.972 -0.167 RESID 118 (K): C 178.251 178.251 179.335 -1.084 RESID 118 (K): CA 60.526 60.526 60.011 0.515 RESID 118 (K): CB 32.128 32.128 32.140 -0.012 RESID 118 (K): H 7.400 7.400 7.529 -0.129 RESID 119 (R): N 117.999 117.999 119.198 -1.199 RESID 119 (R): HA 4.220 4.220 4.315 -0.095 RESID 119 (R): C 180.441 180.441 178.981 1.460 RESID 119 (R): CA 59.817 59.817 59.559 0.258 RESID 119 (R): CB 30.085 30.085 30.134 -0.049 RESID 119 (R): H 8.265 8.265 7.931 0.334 RESID 120 (S): N 118.073 118.073 115.233 2.840 RESID 120 (S): HA 4.182 4.182 4.354 -0.172 RESID 120 (S): C 176.215 176.215 176.510 -0.295 RESID 120 (S): CA 62.817 62.817 61.761 1.056 RESID 120 (S): CB 63.550 63.550 63.031 0.519 RESID 120 (S): H 8.633 8.633 7.798 0.835 RESID 121 (L): N 125.029 125.029 123.343 1.686 RESID 121 (L): HA 4.219 4.219 4.110 0.109 RESID 121 (L): C 179.679 179.679 177.702 1.977 RESID 121 (L): CA 58.849 58.849 58.465 0.383 RESID 121 (L): CB 40.774 40.774 41.723 -0.949 RESID 121 (L): H 8.313 8.313 7.750 0.563 RESID 122 (W): N 120.217 120.217 119.627 0.590 RESID 122 (W): HA 4.340 4.340 4.292 0.048 RESID 122 (W): C 177.527 177.527 178.872 -1.345 RESID 122 (W): CA 61.758 61.758 61.752 0.006 RESID 122 (W): CB 29.648 29.648 28.947 0.701 RESID 122 (W): H 7.928 7.928 7.877 0.051 RESID 123 (C): N 119.669 119.669 118.726 0.943 RESID 123 (C): HA 4.207 4.207 4.310 -0.103 RESID 123 (C): C 177.057 177.057 177.199 -0.142 RESID 123 (C): CA 62.600 62.600 63.173 -0.573 RESID 123 (C): CB 25.899 25.899 27.560 -1.661 RESID 123 (C): H 8.273 8.273 8.199 0.074 RESID 124 (C): N 116.898 116.898 119.932 -3.034 RESID 124 (C): HA 3.848 3.848 4.130 -0.282 RESID 124 (C): C 175.759 175.759 176.675 -0.916 RESID 124 (C): CA 65.653 65.653 64.166 1.487 RESID 124 (C): CB 27.517 27.517 26.732 0.785 RESID 124 (C): H 8.122 8.122 8.523 -0.401 RESID 125 (I): N 120.498 120.498 121.131 -0.633 RESID 125 (I): HA 3.588 3.588 3.639 -0.051 RESID 125 (I): C 179.337 179.337 177.405 1.932 RESID 125 (I): CA 67.594 67.594 65.811 1.783 RESID 125 (I): CB 37.679 37.679 37.331 0.348 RESID 125 (I): H 8.092 8.092 8.671 -0.579 RESID 126 (D): N 125.084 125.084 120.762 4.322 RESID 126 (D): HA 4.617 4.617 4.442 0.175 RESID 126 (D): C 178.299 178.299 178.954 -0.655 RESID 126 (D): CA 59.004 59.004 57.526 1.478 RESID 126 (D): CB 40.296 40.296 40.072 0.224 RESID 126 (D): H 9.049 9.049 7.926 1.123 RESID 127 (L): N 122.591 122.591 120.263 2.328 RESID 127 (L): HA 3.867 3.867 3.958 -0.091 RESID 127 (L): C 179.655 179.655 178.927 0.728 RESID 127 (L): CA 58.661 58.661 58.160 0.501 RESID 127 (L): CB 42.194 42.194 41.754 0.440 RESID 127 (L): H 8.888 8.888 7.832 1.056 RESID 128 (F): N 117.498 117.498 120.090 -2.592 RESID 128 (F): HA 4.322 4.322 4.075 0.247 RESID 128 (F): C 178.533 178.533 177.394 1.139 RESID 128 (F): CA 60.932 60.932 62.084 -1.152 RESID 128 (F): CB 39.053 39.053 39.301 -0.248 RESID 128 (F): H 8.947 8.947 8.022 0.925 RESID 129 (S): N 115.398 115.398 116.445 -1.047 RESID 129 (S): HA 4.046 4.046 4.346 -0.300 RESID 129 (S): C 175.168 175.168 176.952 -1.784 RESID 129 (S): CA 63.015 63.015 62.807 0.208 RESID 129 (S): H 8.578 8.578 8.852 -0.274 RESID 130 (C): N 125.556 125.556 121.406 4.150 RESID 130 (C): HA 4.109 4.109 4.163 -0.054 RESID 130 (C): C 175.294 175.294 176.765 -1.471 RESID 130 (C): CA 61.438 61.438 64.539 -3.101 RESID 130 (C): CB 27.050 27.050 27.717 -0.667 RESID 130 (C): H 8.289 8.289 8.510 -0.221 RESID 131 (I): N 120.232 120.232 120.984 -0.752 RESID 131 (I): HA 4.033 4.033 3.962 0.071 RESID 131 (I): C 177.297 177.297 178.455 -1.158 RESID 131 (I): CA 64.652 64.652 65.531 -0.879 RESID 131 (I): CB 39.102 39.102 37.834 1.268 RESID 131 (I): H 7.943 7.943 7.968 -0.025 RESID 132 (L): N 116.422 116.422 120.591 -4.169 RESID 132 (L): HA 3.845 3.845 3.849 -0.004 RESID 132 (L): C 177.816 177.816 178.392 -0.576 RESID 132 (L): CA 57.078 57.078 57.918 -0.840 RESID 132 (L): CB 42.213 42.213 41.433 0.780 RESID 132 (L): H 7.846 7.846 8.165 -0.319 RESID 133 (H): N 116.929 116.929 119.126 -2.197 RESID 133 (H): HA 4.139 4.139 4.233 -0.094 RESID 133 (H): C 178.669 178.669 177.486 1.183 RESID 133 (H): CA 59.736 59.736 60.057 -0.321 RESID 133 (H): CB 33.152 33.152 30.446 2.706 RESID 133 (H): H 7.822 7.822 8.285 -0.463 RESID 134 (L): N 116.898 116.898 119.968 -3.070 RESID 134 (L): HA 3.733 3.733 4.177 -0.444 RESID 134 (L): C 179.402 179.402 179.116 0.286 RESID 134 (L): CA 57.227 57.227 57.855 -0.627 RESID 134 (L): CB 39.539 39.539 42.124 -2.585 RESID 134 (L): H 8.688 8.688 7.876 0.812 RESID 135 (W): N 115.602 115.602 117.956 -2.354 RESID 135 (W): HA 5.008 5.008 4.604 0.404 RESID 135 (W): C 175.022 175.022 178.073 -3.051 RESID 135 (W): CA 59.426 59.426 58.641 0.785 RESID 135 (W): CB 27.085 27.085 29.076 -1.991 RESID 135 (W): H 7.638 7.638 8.342 -0.704 RESID 136 (K): N 119.721 119.721 122.871 -3.150 RESID 136 (K): HA 3.816 3.816 3.938 -0.122 RESID 136 (K): C 178.279 178.279 178.268 0.011 RESID 136 (K): CA 60.193 60.193 59.739 0.454 RESID 136 (K): CB 33.057 33.057 31.813 1.244 RESID 136 (K): H 6.538 6.538 8.457 -1.919 RESID 137 (E): N 115.407 115.407 116.106 -0.699 RESID 137 (E): HA 4.167 4.167 4.120 0.047 RESID 137 (E): C 176.700 176.700 177.346 -0.646 RESID 137 (E): CA 57.850 57.850 58.520 -0.670 RESID 137 (E): CB 29.160 29.160 29.009 0.151 RESID 137 (E): H 8.596 8.596 8.109 0.487 RESID 138 (N): N 116.669 116.669 116.413 0.256 RESID 138 (N): HA 4.906 4.906 4.803 0.103 RESID 138 (N): C 173.481 173.481 174.895 -1.414 RESID 138 (N): CA 52.814 52.814 53.824 -1.010 RESID 138 (N): CB 40.837 40.837 39.544 1.292 RESID 138 (N): H 8.343 8.343 8.153 0.190 RESID 139 (I): N 120.703 120.703 120.567 0.136 RESID 139 (I): HA 4.344 4.344 4.244 0.100 RESID 139 (I): C 175.241 175.241 175.729 -0.488 RESID 139 (I): CA 60.792 60.792 58.622 2.170 RESID 139 (I): CB 40.274 40.274 38.285 1.988 RESID 139 (I): H 7.167 7.167 7.657 -0.490 RESID 140 (S): N 123.284 123.284 121.122 2.162 RESID 140 (S): HA 4.345 4.345 4.518 -0.173 RESID 140 (S): CA 58.095 58.095 57.719 0.376 RESID 140 (S): CB 65.370 65.370 64.743 0.627 RESID 140 (S): H 8.727 8.727 8.529 0.198 RESID 142 (T): N 113.868 113.868 115.186 -1.318 RESID 142 (T): HA 3.976 3.976 4.187 -0.211 RESID 142 (T): C 177.559 177.559 177.018 0.541 RESID 142 (T): CA 66.007 66.007 65.736 0.271 RESID 142 (T): CB 68.530 68.530 68.497 0.033 RESID 142 (T): H 8.243 8.243 8.103 0.140 RESID 143 (S): N 120.786 120.786 116.914 3.872 RESID 143 (S): C 175.844 175.844 176.536 -0.692 RESID 143 (S): CA 62.102 62.102 61.624 0.478 RESID 143 (S): CB 63.086 63.086 62.955 0.131 RESID 143 (S): H 7.915 7.915 8.093 -0.178 RESID 144 (T): N 120.946 120.946 117.702 3.244 RESID 144 (T): HA 4.299 4.299 3.991 0.308 RESID 144 (T): C 175.874 175.874 176.265 -0.391 RESID 144 (T): CA 67.487 67.487 67.468 0.019 RESID 144 (T): CB 68.485 68.485 68.699 -0.214 RESID 144 (T): H 8.746 8.746 8.665 0.081 RESID 145 (N): N 120.069 120.069 119.010 1.059 RESID 145 (N): HA 4.308 4.308 4.418 -0.110 RESID 145 (N): C 177.917 177.917 177.512 0.405 RESID 145 (N): CA 56.337 56.337 56.629 -0.292 RESID 145 (N): CB 38.100 38.100 38.595 -0.495 RESID 145 (N): H 7.940 7.940 7.847 0.093 RESID 146 (S): N 116.905 116.905 117.413 -0.508 RESID 146 (S): HA 3.936 3.936 4.200 -0.264 RESID 146 (S): C 176.963 176.963 176.759 0.204 RESID 146 (S): CA 61.997 61.997 61.712 0.285 RESID 146 (S): CB 62.879 62.879 62.566 0.313 RESID 146 (S): H 7.951 7.951 7.829 0.122 RESID 147 (L): N 123.253 123.253 123.310 -0.057 RESID 147 (L): HA 3.875 3.875 4.004 -0.129 RESID 147 (L): C 178.726 178.726 179.002 -0.276 RESID 147 (L): CA 58.580 58.580 58.555 0.025 RESID 147 (L): CB 40.860 40.860 41.701 -0.841 RESID 147 (L): H 8.168 8.168 7.813 0.355 RESID 148 (Q): N 118.212 118.212 117.912 0.300 RESID 148 (Q): HA 3.817 3.817 3.943 -0.126 RESID 148 (Q): C 179.686 179.686 178.199 1.487 RESID 148 (Q): CA 59.243 59.243 58.374 0.869 RESID 148 (Q): CB 27.720 27.720 27.899 -0.179 RESID 148 (Q): H 8.295 8.295 8.957 -0.662 RESID 149 (K): N 120.770 120.770 120.478 0.292 RESID 149 (K): HA 3.901 3.901 3.920 -0.019 RESID 149 (K): C 178.006 178.006 178.572 -0.566 RESID 149 (K): CA 59.532 59.532 59.447 0.085 RESID 149 (K): CB 31.892 31.892 32.427 -0.535 RESID 149 (K): H 7.955 7.955 8.325 -0.370 RESID 150 (R): N 119.244 119.244 119.166 0.078 RESID 150 (R): HA 3.840 3.840 3.967 -0.127 RESID 150 (R): C 178.858 178.858 178.679 0.179 RESID 150 (R): CA 59.371 59.371 59.162 0.209 RESID 150 (R): CB 28.804 28.804 29.861 -1.058 RESID 150 (R): H 7.020 7.020 7.486 -0.466 RESID 151 (I): N 121.183 121.183 119.409 1.774 RESID 151 (I): HA 3.359 3.359 3.475 -0.116 RESID 151 (I): C 177.327 177.327 177.784 -0.457 RESID 151 (I): CA 67.196 67.196 64.754 2.442 RESID 151 (I): CB 38.272 38.272 37.521 0.751 RESID 151 (I): H 7.574 7.574 7.568 0.006 RESID 152 (K): N 119.521 119.521 120.727 -1.206 RESID 152 (K): HA 3.773 3.773 3.849 -0.076 RESID 152 (K): C 178.016 178.016 178.516 -0.500 RESID 152 (K): CA 59.830 59.830 59.926 -0.096 RESID 152 (K): CB 31.581 31.581 32.209 -0.628 RESID 152 (K): H 7.629 7.629 7.919 -0.290 RESID 153 (Y): N 120.178 120.178 120.326 -0.148 RESID 153 (Y): HA 4.072 4.072 4.140 -0.068 RESID 153 (Y): C 178.195 178.195 177.880 0.315 RESID 153 (Y): CA 61.316 61.316 61.516 -0.200 RESID 153 (Y): CB 37.273 37.273 38.385 -1.112 RESID 153 (Y): H 8.407 8.407 7.769 0.638 RESID 154 (C): N 117.013 117.013 118.203 -1.190 RESID 154 (C): HA 4.072 4.072 4.197 -0.125 RESID 154 (C): C 176.827 176.827 177.306 -0.479 RESID 154 (C): CA 65.780 65.780 63.667 2.113 RESID 154 (C): CB 28.160 28.160 27.342 0.818 RESID 154 (C): H 8.291 8.291 7.738 0.553 RESID 155 (K): N 118.753 118.753 120.280 -1.527 RESID 155 (K): HA 3.671 3.671 3.809 -0.138 RESID 155 (K): C 179.904 179.904 178.725 1.179 RESID 155 (K): CA 60.484 60.484 59.529 0.956 RESID 155 (K): CB 31.943 31.943 32.228 -0.285 RESID 155 (K): H 7.934 7.934 7.912 0.022 RESID 156 (I): N 123.873 123.873 120.911 2.962 RESID 156 (I): HA 3.584 3.584 3.548 0.036 RESID 156 (I): C 179.501 179.501 177.746 1.755 RESID 156 (I): CA 65.240 65.240 65.766 -0.526 RESID 156 (I): CB 37.642 37.642 37.815 -0.173 RESID 156 (I): H 8.314 8.314 8.278 0.036 RESID 157 (Y): N 121.132 121.132 119.584 1.548 RESID 157 (Y): HA 4.165 4.165 3.938 0.227 RESID 157 (Y): C 178.558 178.558 177.625 0.933 RESID 157 (Y): CA 62.110 62.110 62.324 -0.214 RESID 157 (Y): H 8.442 8.442 7.837 0.605 RESID 158 (L): N 120.964 120.964 120.025 0.939 RESID 158 (L): HA 3.912 3.912 3.833 0.079 RESID 158 (L): C 180.130 180.130 178.637 1.493 RESID 158 (L): CA 58.686 58.686 57.876 0.810 RESID 158 (L): CB 41.730 41.730 41.643 0.087 RESID 158 (L): H 8.469 8.469 7.908 0.561 RESID 159 (S): N 116.653 116.653 114.545 2.108 RESID 159 (S): HA 4.246 4.246 4.021 0.225 RESID 159 (S): CA 61.460 61.460 61.720 -0.260 RESID 159 (S): CB 62.849 62.849 62.835 0.014 RESID 159 (S): H 7.758 7.758 8.348 -0.590 RESID 160 (K): CA 57.373 57.373 59.256 -1.883 RESID 160 (K): CB 29.832 29.832 31.992 -2.160 RESID 160 (K): H 8.425 8.425 7.616 0.809 RESID 161 (L): N 121.686 121.686 118.428 3.258 RESID 161 (L): HA 4.163 4.163 3.901 0.262 RESID 161 (L): C 180.224 180.224 179.797 0.427 RESID 161 (L): CA 57.584 57.584 57.335 0.249 RESID 161 (L): CB 41.462 41.462 41.658 -0.196 RESID 161 (L): H 8.323 8.323 7.883 0.440 RESID 162 (A): N 123.102 123.102 122.351 0.751 RESID 162 (A): HA 4.130 4.130 4.095 0.035 RESID 162 (A): C 179.487 179.487 178.870 0.617 RESID 162 (A): CA 54.744 54.744 54.446 0.298 RESID 162 (A): CB 18.403 18.403 18.338 0.065 RESID 162 (A): H 7.978 7.978 7.587 0.391 RESID 163 (K): N 116.069 116.069 116.708 -0.639 RESID 163 (K): HA 4.223 4.223 4.194 0.029 RESID 163 (K): C 176.987 176.987 177.063 -0.076 RESID 163 (K): CA 56.606 56.606 56.349 0.257 RESID 163 (K): CB 33.206 33.206 32.723 0.483 RESID 163 (K): H 7.697 7.697 7.551 0.146 RESID 164 (G): N 108.540 108.540 107.243 1.297 RESID 164 (G): C 174.721 174.721 173.747 0.974 RESID 164 (G): CA 45.791 45.791 44.806 0.985 RESID 164 (G): H 7.772 7.772 7.778 -0.006 RESID 165 (E): N 119.886 119.886 120.170 -0.284 RESID 165 (E): HA 4.050 4.050 4.318 -0.268 RESID 165 (E): C 176.027 176.027 174.069 1.958 RESID 165 (E): CA 56.853 56.853 55.253 1.600 RESID 165 (E): CB 30.338 30.338 31.508 -1.170 RESID 165 (E): H 8.065 8.065 7.476 0.589 RESID 166 (I): N 117.926 117.926 123.634 -5.708 RESID 166 (I): HA 3.902 3.902 4.008 -0.106 RESID 166 (I): C 174.138 174.138 175.713 -1.575 RESID 166 (I): CA 60.455 60.455 59.692 0.763 RESID 166 (I): CB 40.202 40.202 40.145 0.057 RESID 166 (I): H 7.282 7.282 8.021 -0.739 N HA C CA CB H RESID 3 (S): 0.470 0.021 0.152 -0.850 -0.000 -0.777 RESID 4 (N): 2.261 -0.076 -0.805 -0.810 0.258 -0.207 RESID 5 (A): -0.748 -0.439 -0.492 0.818 -0.784 1.018 RESID 6 (A): -3.754 -0.217 1.045 0.293 -0.115 0.179 RESID 7 (R): 1.856 -0.187 0.515 0.492 -0.725 -0.546 RESID 8 (V): 3.158 -0.568 -0.374 1.284 -0.312 0.294 RESID 9 (V): -0.078 -0.401 0.028 1.610 1.074 0.615 RESID 10 (A): 0.920 -0.119 1.144 -0.244 -0.423 0.004 RESID 11 (T): 4.861 -0.106 -0.701 1.072 -0.101 0.466 RESID 12 (A): -0.454 -0.151 -0.225 0.354 0.898 0.072 RESID 13 (K): -0.803 ----- 0.927 -0.952 -0.776 0.163 RESID 14 (D): 1.791 -0.007 0.948 0.698 -0.331 0.083 RESID 15 (F): 1.514 0.145 0.345 0.549 -1.234 -0.461 RESID 16 (D): 1.937 -0.446 1.080 0.521 0.607 0.175 RESID 17 (K): -0.920 -0.064 0.617 0.192 0.015 0.082 RESID 18 (V): -6.711 0.412 -0.536 -2.227 -0.747 -0.414 RESID 19 (G): 1.559 ----- 0.097 0.330 ----- -0.111 RESID 20 (L): 3.789 -0.325 0.546 -0.553 0.290 -0.142 RESID 21 (G): -2.366 ----- 0.064 -0.372 ----- 0.074 RESID 22 (I): -0.270 0.118 -1.050 -1.702 -1.004 0.571 RESID 23 (I): 0.631 0.034 0.397 1.347 0.391 -0.718 RESID 24 (G): -4.798 ----- -0.372 0.719 ----- -0.606 RESID 25 (Y): 0.538 -0.104 -0.864 0.745 -0.204 -0.252 RESID 26 (Y): -2.876 0.009 1.322 2.229 -1.154 -0.200 RESID 27 (L): 1.600 0.314 ----- 0.348 1.852 0.416 RESID 28 (Q): -0.239 -0.153 -1.211 -0.214 1.179 0.372 RESID 29 (L): 2.588 0.234 ----- 1.103 0.777 0.692 RESID 30 (Y): -0.871 ----- -1.465 -1.619 0.773 0.550 RESID 31 (A): -0.859 -0.467 0.099 0.242 -0.245 -0.029 RESID 32 (V): -1.685 -0.289 ----- 2.025 -0.663 0.420 RESID 33 (E): -0.927 0.193 0.791 0.604 ----- -0.207 RESID 34 (L): -1.155 -0.232 1.645 0.003 -0.195 0.515 RESID 35 (I): 3.150 -0.303 1.142 0.782 0.803 0.640 RESID 36 (L): -1.448 -0.086 -0.130 -0.578 -2.126 0.643 RESID 37 (S): 2.660 -0.264 -1.228 0.860 -0.037 -0.238 RESID 38 (E): 0.407 0.184 -0.305 -0.710 -0.584 -0.374 RESID 39 (E): 2.949 -0.139 0.996 1.413 -0.388 0.107 RESID 40 (D): -1.435 0.093 -0.889 -1.853 -0.736 -0.018 RESID 41 (R): -2.010 -0.211 -0.225 0.395 -1.067 -0.664 RESID 42 (S): 4.301 -0.561 ----- -0.718 1.551 0.273 RESID 43 (Q): ----- -0.015 0.903 0.861 -0.645 ----- RESID 44 (E): 0.735 0.023 1.236 1.140 -0.373 1.212 RESID 45 (M): 2.648 0.196 2.725 -2.353 -0.052 -0.124 RESID 46 (T): 3.671 0.188 ----- -0.315 0.709 0.840 RESID 47 (A): ----- -0.009 0.974 0.433 -0.420 0.543 RESID 48 (L): 3.274 0.352 0.055 0.231 -0.665 0.121 RESID 49 (A): -1.726 -0.238 -0.783 0.308 -0.204 0.222 RESID 50 (T): -1.716 -0.002 -1.683 0.229 0.387 0.096 RESID 51 (E): 0.645 -0.021 1.440 0.359 0.215 0.158 RESID 52 (L): -0.123 0.051 ----- 0.063 0.230 0.821 RESID 53 (L): 0.052 ----- 1.357 ----- ----- 0.557 RESID 54 (D): 1.586 ----- 0.650 ----- ----- 0.013 RESID 55 (T): 3.674 -0.375 ----- 0.299 -0.453 0.559 RESID 56 (I): 1.482 0.106 ----- -0.020 0.413 1.153 RESID 57 (E): ----- ----- ----- ----- -0.199 ----- RESID 58 (A): ----- -0.116 0.379 0.481 -0.344 -0.788 RESID 59 (F): 1.723 0.034 ----- 0.286 0.060 -0.476 RESID 60 (K): ----- -0.288 0.471 0.632 -0.371 ----- RESID 61 (K): 1.036 -0.242 0.297 1.481 0.548 -0.054 RESID 62 (E): 0.351 -0.068 0.341 -0.271 -0.042 -0.145 RESID 63 (I): 1.498 -0.101 0.357 -1.260 -1.940 0.395 RESID 64 (G): 1.179 ----- 0.073 0.379 ----- -0.081 RESID 65 (G): 0.946 ----- -0.796 0.463 ----- -0.572 RESID 66 (E): 0.503 0.071 -0.575 -1.778 0.628 0.607 RESID 67 (S): 2.174 0.058 -2.354 -2.396 1.081 -0.153 RESID 68 (E): 1.388 0.057 -0.904 -1.985 0.923 -0.322 RESID 69 (A): 3.970 0.188 -0.224 -1.465 0.571 0.466 RESID 70 (E): 2.959 -0.357 1.219 2.196 -0.905 0.898 RESID 71 (D): -2.974 0.218 -0.541 -1.027 1.266 -0.804 RESID 72 (S): 2.335 0.160 -1.284 -2.484 1.036 -0.247 RESID 73 (D): -0.059 0.154 -1.693 -3.175 1.185 -0.242 RESID 74 (K): 2.366 0.059 -1.055 -2.283 -0.315 0.799 RESID 75 (S): 0.124 0.061 -0.666 -1.619 -0.016 0.288 RESID 76 (L): 2.203 0.170 -0.639 -1.319 -0.026 -0.348 RESID 77 (H): 0.930 0.035 -0.055 -1.438 0.554 -0.088 RESID 78 (V): 1.862 0.064 ----- -0.720 0.561 -0.077 RESID 79 (M): 1.437 -0.181 -1.755 1.262 1.860 -0.002 RESID 80 (N): -1.276 -0.581 -0.100 0.644 0.413 -0.578 RESID 81 (T): -2.905 -0.047 -0.980 -1.228 0.382 -0.087 RESID 82 (L): -1.369 -0.038 -0.260 -0.736 -0.000 -0.093 RESID 83 (I): 2.470 0.366 -0.560 -0.284 -0.513 -0.066 RESID 84 (H): 1.437 0.125 0.669 1.035 0.422 -0.653 RESID 85 (D): 2.166 -0.228 -0.839 0.277 -0.265 0.480 RESID 86 (Q): -4.187 -0.091 0.701 -1.398 -0.291 0.067 RESID 87 (E): 2.850 -0.105 -0.554 -0.435 -0.475 -0.324 RESID 88 (K): -0.064 -0.319 1.158 0.398 -0.271 -0.203 RESID 89 (A): 1.371 -0.409 -1.771 0.676 0.443 0.746 RESID 90 (K): -0.669 0.134 -0.901 -0.531 -2.181 -1.075 RESID 91 (I): 0.463 -0.252 0.034 -0.673 0.766 -0.466 RESID 92 (Y): 0.426 0.059 1.226 -0.752 0.318 0.100 RESID 93 (M): 0.768 -0.095 1.648 -1.690 -1.945 -0.292 RESID 94 (L): 3.669 -0.132 -0.509 0.562 0.190 0.034 RESID 95 (N): 1.397 -0.108 ----- 0.244 -0.458 0.613 RESID 96 (F): ----- 0.450 ----- 0.442 ----- 0.405 RESID 97 (T): 3.470 -0.545 -1.061 1.568 ----- -0.557 RESID 98 (M): -0.739 0.329 0.272 -0.016 -1.210 0.828 RESID 99 (S): -1.473 0.080 -0.066 0.882 -0.470 -0.399 RESID 100 (L): 1.170 -0.053 -0.325 0.576 -0.037 -0.962 RESID 101 (Y): 1.234 0.173 -0.464 -0.452 0.723 0.466 RESID 102 (N): -0.166 -0.013 1.654 0.087 -0.352 0.627 RESID 103 (E): 1.381 0.091 1.372 0.119 -0.098 -0.298 RESID 104 (K): 0.034 0.074 -0.489 -2.011 -2.755 0.800 RESID 105 (L): 2.897 0.115 1.958 0.135 -0.100 0.656 RESID 106 (K): 1.472 -0.008 -0.860 0.361 0.345 -0.417 RESID 107 (Q): 2.658 -0.226 -1.144 0.070 -1.440 -0.314 RESID 108 (L): -0.343 -0.415 -0.246 0.272 -0.367 0.280 RESID 109 (K): 0.100 -0.059 -0.763 -0.644 -0.213 -0.523 RESID 110 (D): 0.495 -0.088 0.690 0.834 0.806 -0.651 RESID 111 (G): 4.900 ----- ----- -0.618 ----- 0.590 RESID 112 (P): ----- 0.790 -0.752 -0.790 2.381 ----- RESID 113 (W): 2.381 -0.064 -0.267 1.545 -2.824 1.178 RESID 114 (D): -0.464 -0.067 ----- -0.354 -0.999 -1.423 RESID 115 (V): -0.611 -0.073 0.284 -0.189 -0.282 -0.268 RESID 116 (M): 1.965 0.109 0.814 -1.461 -1.396 -0.464 RESID 117 (L): 6.497 0.344 -0.564 0.465 -0.936 0.569 RESID 118 (K): -0.349 -0.167 -1.084 0.515 -0.012 -0.129 RESID 119 (R): -1.199 -0.095 1.460 0.258 -0.049 0.334 RESID 120 (S): 2.840 -0.172 -0.295 1.056 0.519 0.835 RESID 121 (L): 1.686 0.109 1.977 0.383 -0.949 0.563 RESID 122 (W): 0.590 0.048 -1.345 0.006 0.701 0.051 RESID 123 (C): 0.943 -0.103 -0.142 -0.573 -1.661 0.074 RESID 124 (C): -3.034 -0.282 -0.916 1.487 0.785 -0.401 RESID 125 (I): -0.633 -0.051 1.932 1.783 0.348 -0.579 RESID 126 (D): 4.322 0.175 -0.655 1.478 0.224 1.123 RESID 127 (L): 2.328 -0.091 0.728 0.501 0.440 1.056 RESID 128 (F): -2.592 0.247 1.139 -1.152 -0.248 0.925 RESID 129 (S): -1.047 -0.300 -1.784 0.208 ----- -0.274 RESID 130 (C): 4.150 -0.054 -1.471 -3.101 -0.667 -0.221 RESID 131 (I): -0.752 0.071 -1.158 -0.879 1.268 -0.025 RESID 132 (L): -4.169 -0.004 -0.576 -0.840 0.780 -0.319 RESID 133 (H): -2.197 -0.094 1.183 -0.321 2.706 -0.463 RESID 134 (L): -3.070 -0.444 0.286 -0.627 -2.585 0.812 RESID 135 (W): -2.354 0.404 -3.051 0.785 -1.991 -0.704 RESID 136 (K): -3.150 -0.122 0.011 0.454 1.244 -1.919 RESID 137 (E): -0.699 0.047 -0.646 -0.670 0.151 0.487 RESID 138 (N): 0.256 0.103 -1.414 -1.010 1.292 0.190 RESID 139 (I): 0.136 0.100 -0.488 2.170 1.988 -0.490 RESID 140 (S): 2.162 -0.173 ----- 0.376 0.627 0.198 RESID 142 (T): -1.318 -0.211 0.541 0.271 0.033 0.140 RESID 143 (S): 3.872 ----- -0.692 0.478 0.131 -0.178 RESID 144 (T): 3.244 0.308 -0.391 0.019 -0.214 0.081 RESID 145 (N): 1.059 -0.110 0.405 -0.292 -0.495 0.093 RESID 146 (S): -0.508 -0.264 0.204 0.285 0.313 0.122 RESID 147 (L): -0.057 -0.129 -0.276 0.025 -0.841 0.355 RESID 148 (Q): 0.300 -0.126 1.487 0.869 -0.179 -0.662 RESID 149 (K): 0.292 -0.019 -0.566 0.085 -0.535 -0.370 RESID 150 (R): 0.078 -0.127 0.179 0.209 -1.058 -0.466 RESID 151 (I): 1.774 -0.116 -0.457 2.442 0.751 0.006 RESID 152 (K): -1.206 -0.076 -0.500 -0.096 -0.628 -0.290 RESID 153 (Y): -0.148 -0.068 0.315 -0.200 -1.112 0.638 RESID 154 (C): -1.190 -0.125 -0.479 2.113 0.818 0.553 RESID 155 (K): -1.527 -0.138 1.179 0.956 -0.285 0.022 RESID 156 (I): 2.962 0.036 1.755 -0.526 -0.173 0.036 RESID 157 (Y): 1.548 0.227 0.933 -0.214 ----- 0.605 RESID 158 (L): 0.939 0.079 1.493 0.810 0.087 0.561 RESID 159 (S): 2.108 0.225 ----- -0.260 0.014 -0.590 RESID 160 (K): ----- ----- ----- -1.883 -2.160 0.809 RESID 161 (L): 3.258 0.262 0.427 0.249 -0.196 0.440 RESID 162 (A): 0.751 0.035 0.617 0.298 0.065 0.391 RESID 163 (K): -0.639 0.029 -0.076 0.257 0.483 0.146 RESID 164 (G): 1.297 ----- 0.974 0.985 ----- -0.006 RESID 165 (E): -0.284 -0.268 1.958 1.600 -1.170 0.589 RESID 166 (I): -5.708 -0.106 -1.575 0.763 0.057 -0.739 DATA CS_STAT_INFO N RMS: 2.228 ppm Count: 156 Average Difference: -0.550 +/- 2.166 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 150 Average Difference: 0.042 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 146 Average Difference: -0.010 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 161 Average Difference: -0.005 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 150 Average Difference: 0.081 +/- 0.934 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 160 Average Difference: -0.056 +/- 0.535 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 127.010 -4.199 RESID 2 (A): HA 4.023 4.023 4.169 -0.146 RESID 2 (A): C 179.915 179.915 179.280 0.635 RESID 2 (A): CA 55.117 55.117 55.214 -0.097 RESID 2 (A): CB 18.539 18.539 18.843 -0.304 RESID 2 (A): H 8.509 8.509 8.998 -0.489 RESID 3 (S): N 115.308 115.308 115.110 0.198 RESID 3 (S): HA 4.097 4.097 4.064 0.033 RESID 3 (S): C 176.706 176.706 176.292 0.414 RESID 3 (S): CA 60.665 60.665 61.382 -0.717 RESID 3 (S): CB 62.710 62.710 62.573 0.137 RESID 3 (S): H 7.996 7.996 8.711 -0.715 RESID 4 (N): N 122.688 122.688 120.213 2.475 RESID 4 (N): HA 4.304 4.304 4.375 -0.071 RESID 4 (N): C 176.258 176.258 177.109 -0.851 RESID 4 (N): CA 55.701 55.701 55.928 -0.227 RESID 4 (N): CB 38.177 38.177 37.193 0.984 RESID 4 (N): H 8.075 8.075 8.227 -0.152 RESID 5 (A): N 121.900 121.900 122.398 -0.498 RESID 5 (A): HA 3.575 3.575 4.140 -0.565 RESID 5 (A): C 178.475 178.475 179.366 -0.891 RESID 5 (A): CA 55.833 55.833 54.968 0.866 RESID 5 (A): CB 17.615 17.615 18.172 -0.557 RESID 5 (A): H 8.659 8.659 7.735 0.924 RESID 6 (A): N 117.768 117.768 121.777 -4.009 RESID 6 (A): HA 3.787 3.787 3.974 -0.187 RESID 6 (A): C 180.494 180.494 179.396 1.098 RESID 6 (A): CA 55.350 55.350 55.119 0.231 RESID 6 (A): CB 17.902 17.902 17.995 -0.093 RESID 6 (A): H 7.864 7.864 7.845 0.019 RESID 7 (R): N 121.173 121.173 119.323 1.850 RESID 7 (R): HA 3.903 3.903 4.082 -0.179 RESID 7 (R): C 179.189 179.189 178.672 0.517 RESID 7 (R): CA 59.312 59.312 58.874 0.438 RESID 7 (R): CB 29.222 29.222 30.015 -0.792 RESID 7 (R): H 7.514 7.514 8.237 -0.723 RESID 8 (V): N 122.979 122.979 120.124 2.855 RESID 8 (V): HA 3.253 3.253 3.700 -0.447 RESID 8 (V): C 177.821 177.821 178.204 -0.383 RESID 8 (V): CA 67.772 67.772 66.814 0.958 RESID 8 (V): CB 31.441 31.441 31.385 0.056 RESID 8 (V): H 8.101 8.101 7.843 0.258 RESID 9 (V): N 119.801 119.801 120.676 -0.875 RESID 9 (V): HA 3.266 3.266 3.669 -0.403 RESID 9 (V): C 177.373 177.373 177.895 -0.522 RESID 9 (V): CA 67.484 67.484 65.493 1.992 RESID 9 (V): CB 31.625 31.625 30.303 1.322 RESID 9 (V): H 8.362 8.362 8.133 0.229 RESID 10 (A): N 122.360 122.360 121.576 0.784 RESID 10 (A): HA 3.936 3.936 4.061 -0.125 RESID 10 (A): C 180.762 180.762 179.765 0.997 RESID 10 (A): CA 55.444 55.444 55.502 -0.058 RESID 10 (A): CB 17.737 17.737 18.162 -0.425 RESID 10 (A): H 7.776 7.776 7.787 -0.011 RESID 11 (T): N 117.376 117.376 114.622 2.754 RESID 11 (T): HA 3.816 3.816 4.042 -0.226 RESID 11 (T): C 175.775 175.775 176.094 -0.319 RESID 11 (T): CA 66.509 66.509 66.135 0.374 RESID 11 (T): CB 68.588 68.588 68.581 0.007 RESID 11 (T): H 8.180 8.180 7.676 0.504 RESID 12 (A): N 125.308 125.308 124.428 0.880 RESID 12 (A): HA 3.997 3.997 3.670 0.327 RESID 12 (A): C 179.399 179.399 179.279 0.120 RESID 12 (A): CA 56.076 56.076 55.564 0.512 RESID 12 (A): CB 19.244 19.244 18.165 1.079 RESID 12 (A): H 8.671 8.671 8.465 0.206 RESID 13 (K): N 116.977 116.977 118.312 -1.335 RESID 13 (K): C 179.646 179.646 178.792 0.854 RESID 13 (K): CA 58.921 58.921 59.804 -0.883 RESID 13 (K): CB 31.443 31.443 32.207 -0.764 RESID 13 (K): H 8.061 8.061 7.715 0.346 RESID 14 (D): N 121.988 121.988 120.086 1.902 RESID 14 (D): HA 4.353 4.353 4.501 -0.148 RESID 14 (D): C 179.446 179.446 178.808 0.638 RESID 14 (D): CA 57.509 57.509 57.035 0.474 RESID 14 (D): CB 40.001 40.001 40.674 -0.673 RESID 14 (D): H 7.669 7.669 7.683 -0.014 RESID 15 (F): N 119.588 119.588 118.451 1.137 RESID 15 (F): HA 4.344 4.344 4.187 0.157 RESID 15 (F): C 178.373 178.373 177.836 0.537 RESID 15 (F): CA 62.237 62.237 60.340 1.897 RESID 15 (F): CB 37.496 37.496 38.446 -0.950 RESID 15 (F): H 7.913 7.913 8.635 -0.722 RESID 16 (D): N 121.705 121.705 119.826 1.879 RESID 16 (D): HA 3.995 3.995 4.420 -0.425 RESID 16 (D): C 180.071 180.071 178.930 1.141 RESID 16 (D): CA 58.149 58.149 57.791 0.358 RESID 16 (D): CB 41.487 41.487 40.810 0.677 RESID 16 (D): H 8.324 8.324 8.185 0.139 RESID 17 (K): N 118.825 118.825 119.092 -0.267 RESID 17 (K): HA 4.037 4.037 4.095 -0.058 RESID 17 (K): C 178.407 178.407 177.860 0.547 RESID 17 (K): CA 59.061 59.061 59.068 -0.007 RESID 17 (K): CB 32.584 32.584 32.531 0.053 RESID 17 (K): H 7.834 7.834 7.745 0.089 RESID 18 (V): N 110.562 110.562 117.672 -7.110 RESID 18 (V): HA 4.516 4.516 4.060 0.456 RESID 18 (V): C 176.144 176.144 176.530 -0.386 RESID 18 (V): CA 60.874 60.874 62.679 -1.805 RESID 18 (V): CB 31.160 31.160 31.692 -0.532 RESID 18 (V): H 7.185 7.185 7.576 -0.391 RESID 19 (G): N 109.272 109.272 106.966 2.306 RESID 19 (G): C 175.043 175.043 174.626 0.417 RESID 19 (G): CA 45.831 45.831 45.712 0.119 RESID 19 (G): H 7.723 7.723 7.989 -0.266 RESID 20 (L): N 125.428 125.428 120.588 4.840 RESID 20 (L): HA 4.320 4.320 4.718 -0.398 RESID 20 (L): C 177.949 177.949 177.875 0.074 RESID 20 (L): CA 52.804 52.804 53.495 -0.691 RESID 20 (L): CB 39.917 39.917 40.269 -0.352 RESID 20 (L): H 8.083 8.083 7.900 0.183 RESID 21 (G): N 107.804 107.804 110.349 -2.545 RESID 21 (G): C 176.278 176.278 176.410 -0.132 RESID 21 (G): CA 47.294 47.294 47.572 -0.278 RESID 21 (G): H 7.982 7.982 8.788 -0.806 RESID 22 (I): N 121.319 121.319 122.358 -1.039 RESID 22 (I): HA 3.910 3.910 3.906 0.004 RESID 22 (I): C 176.604 176.604 178.034 -1.430 RESID 22 (I): CA 61.446 61.446 63.426 -1.980 RESID 22 (I): CB 35.566 35.566 36.822 -1.256 RESID 22 (I): H 8.478 8.478 7.948 0.530 RESID 23 (I): N 120.377 120.377 120.122 0.255 RESID 23 (I): HA 3.713 3.713 3.861 -0.148 RESID 23 (I): C 178.581 178.581 178.470 0.111 RESID 23 (I): CA 64.246 64.246 63.323 0.923 RESID 23 (I): CB 36.199 36.199 36.237 -0.038 RESID 23 (I): H 6.869 6.869 7.974 -1.105 RESID 24 (G): N 103.449 103.449 108.571 -5.122 RESID 24 (G): C 175.308 175.308 175.913 -0.605 RESID 24 (G): CA 47.943 47.943 47.380 0.563 RESID 24 (G): H 7.488 7.488 8.290 -0.802 RESID 25 (Y): N 124.685 124.685 123.825 0.860 RESID 25 (Y): HA 3.666 3.666 3.679 -0.013 RESID 25 (Y): C 176.208 176.208 176.871 -0.663 RESID 25 (Y): CA 61.371 61.371 61.722 -0.351 RESID 25 (Y): CB 38.267 38.267 38.114 0.153 RESID 25 (Y): H 7.931 7.931 8.290 -0.359 RESID 26 (Y): N 117.001 117.001 119.915 -2.914 RESID 26 (Y): HA 3.941 3.941 4.043 -0.102 RESID 26 (Y): C 178.753 178.753 177.512 1.241 RESID 26 (Y): CA 64.260 64.260 61.979 2.281 RESID 26 (Y): CB 37.521 37.521 38.949 -1.428 RESID 26 (Y): H 7.693 7.693 7.994 -0.301 RESID 27 (L): N 118.657 118.657 118.316 0.341 RESID 27 (L): HA 4.311 4.311 4.049 0.262 RESID 27 (L): CA 58.297 58.297 58.016 0.281 RESID 27 (L): CB 42.723 42.723 41.120 1.603 RESID 27 (L): H 8.339 8.339 8.400 -0.061 RESID 28 (Q): N 118.593 118.593 119.209 -0.616 RESID 28 (Q): HA 3.651 3.651 3.872 -0.221 RESID 28 (Q): C 177.282 177.282 178.166 -0.884 RESID 28 (Q): CA 58.829 58.829 58.886 -0.057 RESID 28 (Q): CB 29.648 29.648 28.372 1.276 RESID 28 (Q): H 7.970 7.970 8.250 -0.280 RESID 29 (L): N 122.111 122.111 119.559 2.552 RESID 29 (L): HA 3.944 3.944 3.697 0.247 RESID 29 (L): CA 58.666 58.666 57.674 0.992 RESID 29 (L): CB 42.008 42.008 41.317 0.691 RESID 29 (L): H 7.979 7.979 7.394 0.585 RESID 30 (Y): N 119.283 119.283 119.800 -0.517 RESID 30 (Y): C 175.775 175.775 177.167 -1.392 RESID 30 (Y): CA 59.094 59.094 60.920 -1.826 RESID 30 (Y): CB 39.073 39.073 38.224 0.849 RESID 30 (Y): H 8.093 8.093 7.510 0.583 RESID 31 (A): N 121.327 121.327 121.835 -0.508 RESID 31 (A): HA 3.368 3.368 3.852 -0.484 RESID 31 (A): C 178.955 178.955 178.801 0.154 RESID 31 (A): CA 55.547 55.547 55.437 0.110 RESID 31 (A): CB 17.963 17.963 18.283 -0.320 RESID 31 (A): H 8.394 8.394 8.289 0.105 RESID 32 (V): N 116.757 116.757 116.351 0.406 RESID 32 (V): HA 3.260 3.260 3.537 -0.277 RESID 32 (V): CA 67.662 67.662 65.571 2.091 RESID 32 (V): CB 30.971 30.971 30.549 0.422 RESID 32 (V): H 8.020 8.020 7.520 0.500 RESID 33 (E): N 118.775 118.775 120.883 -2.108 RESID 33 (E): HA 3.989 3.989 3.794 0.195 RESID 33 (E): C 179.746 179.746 178.881 0.865 RESID 33 (E): CA 60.003 60.003 59.186 0.817 RESID 33 (E): H 7.358 7.358 7.465 -0.107 RESID 34 (L): N 120.632 120.632 121.678 -1.046 RESID 34 (L): HA 3.649 3.649 3.884 -0.235 RESID 34 (L): C 180.336 180.336 178.676 1.660 RESID 34 (L): CA 57.675 57.675 57.715 -0.040 RESID 34 (L): CB 41.588 41.588 41.843 -0.255 RESID 34 (L): H 8.390 8.390 7.961 0.429 RESID 35 (I): N 121.240 121.240 118.210 3.030 RESID 35 (I): HA 3.542 3.542 3.834 -0.292 RESID 35 (I): C 178.604 178.604 177.493 1.111 RESID 35 (I): CA 65.547 65.547 64.748 0.799 RESID 35 (I): CB 38.731 38.731 37.922 0.809 RESID 35 (I): H 8.129 8.129 7.369 0.760 RESID 36 (L): N 115.637 115.637 117.106 -1.469 RESID 36 (L): HA 4.008 4.008 4.079 -0.071 RESID 36 (L): C 178.001 178.001 178.163 -0.162 RESID 36 (L): CA 56.076 56.076 56.733 -0.657 RESID 36 (L): CB 39.934 39.934 42.051 -2.117 RESID 36 (L): H 8.416 8.416 7.857 0.559 RESID 37 (S): N 114.106 114.106 111.569 2.537 RESID 37 (S): HA 3.991 3.991 4.234 -0.243 RESID 37 (S): C 173.997 173.997 175.261 -1.264 RESID 37 (S): CA 60.311 60.311 59.579 0.732 RESID 37 (S): CB 63.746 63.746 63.666 0.080 RESID 37 (S): H 7.517 7.517 7.743 -0.226 RESID 38 (E): N 123.003 123.003 122.583 0.420 RESID 38 (E): HA 4.369 4.369 4.290 0.079 RESID 38 (E): C 175.780 175.780 175.761 0.019 RESID 38 (E): CA 55.365 55.365 55.724 -0.359 RESID 38 (E): CB 30.293 30.293 30.599 -0.306 RESID 38 (E): H 7.151 7.151 7.534 -0.383 RESID 39 (E): N 126.166 126.166 123.216 2.950 RESID 39 (E): HA 4.009 4.009 4.104 -0.095 RESID 39 (E): C 176.652 176.652 175.558 1.094 RESID 39 (E): CA 58.198 58.198 56.889 1.309 RESID 39 (E): CB 30.035 30.035 30.362 -0.327 RESID 39 (E): H 8.587 8.587 8.537 0.050 RESID 40 (D): N 120.047 120.047 120.842 -0.795 RESID 40 (D): HA 4.550 4.550 4.430 0.120 RESID 40 (D): C 175.035 175.035 175.713 -0.678 RESID 40 (D): CA 53.368 53.368 55.099 -1.731 RESID 40 (D): CB 40.023 40.023 40.992 -0.969 RESID 40 (D): H 8.504 8.504 8.423 0.081 RESID 41 (R): N 120.671 120.671 125.067 -4.396 RESID 41 (R): HA 4.389 4.389 4.603 -0.214 RESID 41 (R): C 175.755 175.755 175.399 0.356 RESID 41 (R): CA 55.008 55.008 54.418 0.590 RESID 41 (R): CB 31.549 31.549 32.092 -0.543 RESID 41 (R): H 7.672 7.672 8.261 -0.589 RESID 42 (S): N 120.330 120.330 115.919 4.411 RESID 42 (S): HA 3.837 3.837 4.319 -0.482 RESID 42 (S): CA 57.326 57.326 58.441 -1.115 RESID 42 (S): CB 65.762 65.762 63.955 1.807 RESID 42 (S): H 8.544 8.544 8.329 0.215 RESID 43 (Q): HA 3.989 3.989 4.035 -0.046 RESID 43 (Q): C 178.907 178.907 177.835 1.072 RESID 43 (Q): CA 59.370 59.370 58.929 0.441 RESID 43 (Q): CB 27.963 27.963 28.811 -0.848 RESID 44 (E): N 120.328 120.328 119.773 0.555 RESID 44 (E): HA 4.013 4.013 3.949 0.064 RESID 44 (E): C 179.824 179.824 178.824 1.000 RESID 44 (E): CA 60.045 60.045 58.895 1.150 RESID 44 (E): CB 28.648 28.648 29.143 -0.495 RESID 44 (E): H 8.938 8.938 7.914 1.024 RESID 45 (M): N 121.030 121.030 118.216 2.814 RESID 45 (M): HA 4.412 4.412 4.254 0.158 RESID 45 (M): C 180.357 180.357 178.026 2.331 RESID 45 (M): CA 57.209 57.209 57.674 -0.465 RESID 45 (M): CB 32.436 32.436 31.905 0.531 RESID 45 (M): H 7.756 7.756 7.928 -0.172 RESID 46 (T): N 120.008 120.008 116.035 3.973 RESID 46 (T): HA 4.071 4.071 3.899 0.172 RESID 46 (T): CA 67.096 67.096 66.850 0.246 RESID 46 (T): CB 68.954 68.954 68.566 0.388 RESID 46 (T): H 8.187 8.187 7.597 0.590 RESID 47 (A): HA 4.109 4.109 4.099 0.010 RESID 47 (A): C 180.118 180.118 179.417 0.701 RESID 47 (A): CA 55.339 55.339 55.063 0.276 RESID 47 (A): CB 17.832 17.832 18.277 -0.445 RESID 47 (A): H 8.238 8.238 7.660 0.578 RESID 48 (L): N 122.093 122.093 119.298 2.795 RESID 48 (L): HA 4.263 4.263 4.013 0.250 RESID 48 (L): C 179.103 179.103 179.302 -0.199 RESID 48 (L): CA 57.740 57.740 57.463 0.277 RESID 48 (L): CB 40.796 40.796 41.530 -0.734 RESID 48 (L): H 7.778 7.778 7.672 0.106 RESID 49 (A): N 120.130 120.130 121.657 -1.527 RESID 49 (A): HA 3.721 3.721 3.930 -0.209 RESID 49 (A): C 178.676 178.676 179.550 -0.874 RESID 49 (A): CA 55.721 55.721 55.364 0.358 RESID 49 (A): CB 17.827 17.827 18.035 -0.208 RESID 49 (A): H 8.432 8.432 8.425 0.007 RESID 50 (T): N 113.333 113.333 115.104 -1.771 RESID 50 (T): HA 3.895 3.895 3.865 0.030 RESID 50 (T): C 174.948 174.948 176.504 -1.556 RESID 50 (T): CA 67.334 67.334 67.557 -0.223 RESID 50 (T): CB 68.864 68.864 68.598 0.266 RESID 50 (T): H 7.857 7.857 7.743 0.114 RESID 51 (E): N 122.698 122.698 122.499 0.199 RESID 51 (E): HA 4.068 4.068 4.047 0.021 RESID 51 (E): C 179.997 179.997 178.962 1.035 RESID 51 (E): CA 59.433 59.433 59.455 -0.022 RESID 51 (E): CB 29.517 29.517 29.488 0.029 RESID 51 (E): H 7.817 7.817 7.605 0.212 RESID 52 (L): N 121.100 121.100 119.410 1.690 RESID 52 (L): HA 4.129 4.129 4.054 0.075 RESID 52 (L): CA 57.889 57.889 57.510 0.379 RESID 52 (L): CB 41.947 41.947 41.656 0.291 RESID 52 (L): H 8.628 8.628 7.945 0.683 RESID 53 (L): N 119.935 119.935 120.382 -0.447 RESID 53 (L): C 179.671 179.671 178.338 1.333 RESID 53 (L): H 8.303 8.303 7.809 0.494 RESID 54 (D): N 120.339 120.339 118.435 1.904 RESID 54 (D): C 179.106 179.106 178.315 0.791 RESID 54 (D): H 7.901 7.901 7.941 -0.040 RESID 55 (T): N 120.237 120.237 116.928 3.309 RESID 55 (T): HA 3.696 3.696 4.054 -0.358 RESID 55 (T): CA 67.340 67.340 66.559 0.781 RESID 55 (T): CB 68.151 68.151 68.388 -0.237 RESID 55 (T): H 8.262 8.262 7.667 0.595 RESID 56 (I): N 123.953 123.953 121.806 2.147 RESID 56 (I): HA 3.843 3.843 3.617 0.226 RESID 56 (I): CA 65.894 65.894 65.871 0.023 RESID 56 (I): CB 38.133 38.133 37.522 0.611 RESID 56 (I): H 8.930 8.930 7.713 1.217 RESID 57 (E): CB 29.581 29.581 29.371 0.210 RESID 58 (A): HA 4.031 4.031 4.135 -0.104 RESID 58 (A): C 179.875 179.875 179.454 0.421 RESID 58 (A): CA 55.266 55.266 54.861 0.405 RESID 58 (A): CB 17.985 17.985 18.316 -0.331 RESID 58 (A): H 7.764 7.764 8.306 -0.542 RESID 59 (F): N 121.988 121.988 119.760 2.228 RESID 59 (F): HA 4.226 4.226 4.139 0.087 RESID 59 (F): CA 61.439 61.439 61.663 -0.224 RESID 59 (F): CB 39.363 39.363 39.292 0.071 RESID 59 (F): H 8.159 8.159 8.385 -0.226 RESID 60 (K): HA 3.541 3.541 3.958 -0.417 RESID 60 (K): C 179.438 179.438 178.861 0.577 RESID 60 (K): CA 60.136 60.136 59.687 0.449 RESID 60 (K): CB 32.058 32.058 32.416 -0.358 RESID 61 (K): N 119.262 119.262 117.110 2.152 RESID 61 (K): HA 3.945 3.945 4.224 -0.279 RESID 61 (K): C 178.730 178.730 177.566 1.164 RESID 61 (K): CA 59.042 59.042 57.334 1.708 RESID 61 (K): CB 32.642 32.642 32.014 0.628 RESID 61 (K): H 7.832 7.832 8.289 -0.457 RESID 62 (E): N 120.790 120.790 120.842 -0.052 RESID 62 (E): HA 3.935 3.935 3.965 -0.030 RESID 62 (E): C 178.424 178.424 177.899 0.525 RESID 62 (E): CA 58.714 58.714 58.864 -0.150 RESID 62 (E): CB 29.230 29.230 29.267 -0.037 RESID 62 (E): H 7.982 7.982 7.620 0.362 RESID 63 (I): N 118.463 118.463 117.064 1.399 RESID 63 (I): HA 3.689 3.689 3.806 -0.117 RESID 63 (I): C 177.555 177.555 177.374 0.181 RESID 63 (I): CA 61.499 61.499 63.028 -1.529 RESID 63 (I): CB 36.524 36.524 38.439 -1.915 RESID 63 (I): H 7.732 7.732 7.324 0.408 RESID 64 (G): N 107.973 107.973 107.318 0.655 RESID 64 (G): C 175.271 175.271 174.929 0.342 RESID 64 (G): CA 45.902 45.902 46.262 -0.360 RESID 64 (G): H 7.661 7.661 8.010 -0.349 RESID 65 (G): N 108.464 108.464 107.144 1.320 RESID 65 (G): C 174.800 174.800 175.397 -0.597 RESID 65 (G): CA 45.646 45.646 45.517 0.129 RESID 65 (G): H 7.808 7.808 7.870 -0.062 RESID 66 (E): N 121.162 121.162 121.092 0.070 RESID 66 (E): HA 4.105 4.105 4.052 0.053 RESID 66 (E): C 177.230 177.230 178.422 -1.192 RESID 66 (E): CA 57.224 57.224 59.138 -1.914 RESID 66 (E): CB 29.992 29.992 29.609 0.383 RESID 66 (E): H 8.203 8.203 7.804 0.399 RESID 67 (S): N 116.468 116.468 114.942 1.526 RESID 67 (S): HA 4.249 4.249 4.221 0.028 RESID 67 (S): C 174.640 174.640 176.843 -2.203 RESID 67 (S): CA 58.930 58.930 61.330 -2.400 RESID 67 (S): CB 63.912 63.912 63.069 0.843 RESID 67 (S): H 8.206 8.206 8.256 -0.050 RESID 68 (E): N 122.400 122.400 119.677 2.723 RESID 68 (E): HA 4.153 4.153 4.010 0.143 RESID 68 (E): C 176.349 176.349 177.178 -0.829 RESID 68 (E): CA 56.823 56.823 58.717 -1.894 RESID 68 (E): CB 29.981 29.981 29.417 0.564 RESID 68 (E): H 8.168 8.168 8.478 -0.310 RESID 69 (A): N 124.342 124.342 119.679 4.663 RESID 69 (A): HA 4.188 4.188 4.151 0.037 RESID 69 (A): C 178.027 178.027 178.086 -0.059 RESID 69 (A): CA 52.558 52.558 53.599 -1.041 RESID 69 (A): CB 19.492 19.492 19.287 0.205 RESID 69 (A): H 7.939 7.939 7.423 0.516 RESID 70 (E): N 121.059 121.059 117.437 3.622 RESID 70 (E): HA 4.114 4.114 4.420 -0.306 RESID 70 (E): C 176.519 176.519 174.821 1.698 RESID 70 (E): CA 57.304 57.304 55.545 1.759 RESID 70 (E): CB 29.827 29.827 32.025 -2.198 RESID 70 (E): H 8.430 8.430 7.678 0.752 RESID 71 (D): N 120.274 120.274 121.040 -0.766 RESID 71 (D): HA 4.532 4.532 4.350 0.182 RESID 71 (D): C 176.369 176.369 177.086 -0.717 RESID 71 (D): CA 54.251 54.251 55.392 -1.141 RESID 71 (D): CB 40.840 40.840 39.629 1.211 RESID 71 (D): H 8.305 8.305 8.870 -0.565 RESID 72 (S): N 116.165 116.165 112.052 4.113 RESID 72 (S): HA 4.241 4.241 4.177 0.064 RESID 72 (S): C 174.567 174.567 175.687 -1.120 RESID 72 (S): CA 59.031 59.031 60.759 -1.728 RESID 72 (S): CB 64.040 64.040 63.621 0.419 RESID 72 (S): H 7.964 7.964 8.527 -0.563 RESID 73 (D): N 122.440 122.440 122.544 -0.104 RESID 73 (D): HA 4.534 4.534 4.324 0.210 RESID 73 (D): C 176.882 176.882 178.345 -1.463 RESID 73 (D): CA 54.443 54.443 57.472 -3.029 RESID 73 (D): CB 41.336 41.336 40.007 1.329 RESID 73 (D): H 8.392 8.392 8.791 -0.399 RESID 74 (K): N 123.270 123.270 119.636 3.634 RESID 74 (K): HA 4.093 4.093 4.018 0.075 RESID 74 (K): C 177.608 177.608 178.672 -1.064 RESID 74 (K): CA 57.465 57.465 60.047 -2.582 RESID 74 (K): CB 32.146 32.146 32.322 -0.176 RESID 74 (K): H 8.317 8.317 8.213 0.104 RESID 75 (S): N 116.557 116.557 115.844 0.713 RESID 75 (S): HA 4.197 4.197 4.203 -0.006 RESID 75 (S): C 175.988 175.988 176.791 -0.803 RESID 75 (S): CA 60.434 60.434 61.699 -1.265 RESID 75 (S): CB 63.172 63.172 63.193 -0.021 RESID 75 (S): H 8.387 8.387 7.901 0.486 RESID 76 (L): N 123.910 123.910 123.442 0.468 RESID 76 (L): HA 4.170 4.170 3.998 0.172 RESID 76 (L): C 178.083 178.083 178.883 -0.800 RESID 76 (L): CA 56.492 56.492 57.959 -1.467 RESID 76 (L): CB 41.697 41.697 41.652 0.045 RESID 76 (L): H 8.059 8.059 8.532 -0.473 RESID 77 (H): N 120.620 120.620 119.893 0.727 RESID 77 (H): HA 4.288 4.288 4.244 0.044 RESID 77 (H): C 177.667 177.667 177.989 -0.322 RESID 77 (H): CA 58.422 58.422 60.087 -1.665 RESID 77 (H): CB 30.264 30.264 30.335 -0.071 RESID 77 (H): H 7.936 7.936 8.313 -0.377 RESID 78 (V): N 121.774 121.774 119.416 2.358 RESID 78 (V): HA 3.677 3.677 3.640 0.037 RESID 78 (V): CA 65.606 65.606 67.132 -1.526 RESID 78 (V): CB 31.864 31.864 31.657 0.207 RESID 78 (V): H 7.916 7.916 7.905 0.011 RESID 79 (M): N 119.660 119.660 118.632 1.028 RESID 79 (M): HA 3.925 3.925 3.981 -0.056 RESID 79 (M): C 177.077 177.077 178.520 -1.443 RESID 79 (M): CA 58.862 58.862 59.873 -1.011 RESID 79 (M): CB 32.852 32.852 32.309 0.543 RESID 79 (M): H 8.149 8.149 8.051 0.098 RESID 80 (N): N 117.337 117.337 118.344 -1.007 RESID 80 (N): HA 4.138 4.138 4.809 -0.671 RESID 80 (N): C 178.133 178.133 178.549 -0.416 RESID 80 (N): CA 57.039 57.039 56.314 0.725 RESID 80 (N): CB 38.996 38.996 38.534 0.462 RESID 80 (N): H 8.202 8.202 8.731 -0.529 RESID 81 (T): N 115.517 115.517 118.604 -3.087 RESID 81 (T): HA 3.896 3.896 3.978 -0.082 RESID 81 (T): C 175.186 175.186 175.860 -0.674 RESID 81 (T): CA 66.221 66.221 67.097 -0.876 RESID 81 (T): CB 69.087 69.087 68.623 0.464 RESID 81 (T): H 7.944 7.944 8.081 -0.137 RESID 82 (L): N 119.074 119.074 120.194 -1.120 RESID 82 (L): HA 3.981 3.981 4.103 -0.122 RESID 82 (L): C 177.583 177.583 178.162 -0.579 RESID 82 (L): CA 56.540 56.540 57.182 -0.642 RESID 82 (L): CB 41.793 41.793 41.878 -0.085 RESID 82 (L): H 7.547 7.547 7.664 -0.117 RESID 83 (I): N 118.085 118.085 115.701 2.384 RESID 83 (I): HA 3.843 3.843 3.539 0.304 RESID 83 (I): C 176.413 176.413 177.277 -0.864 RESID 83 (I): CA 62.727 62.727 63.269 -0.542 RESID 83 (I): CB 37.698 37.698 38.194 -0.495 RESID 83 (I): H 7.409 7.409 7.602 -0.193 RESID 84 (H): N 116.152 116.152 116.246 -0.094 RESID 84 (H): HA 4.595 4.595 4.506 0.089 RESID 84 (H): C 175.707 175.707 175.456 0.251 RESID 84 (H): CA 58.628 58.628 58.283 0.345 RESID 84 (H): CB 31.403 31.403 30.461 0.942 RESID 84 (H): H 7.194 7.194 7.774 -0.580 RESID 85 (D): N 122.322 122.322 121.065 1.257 RESID 85 (D): HA 4.534 4.534 4.843 -0.309 RESID 85 (D): C 175.580 175.580 176.611 -1.031 RESID 85 (D): CA 53.345 53.345 53.792 -0.447 RESID 85 (D): CB 41.118 41.118 40.562 0.556 RESID 85 (D): H 8.505 8.505 7.901 0.604 RESID 86 (Q): N 122.783 122.783 124.194 -1.411 RESID 86 (Q): HA 3.963 3.963 4.120 -0.157 RESID 86 (Q): C 178.581 178.581 177.544 1.037 RESID 86 (Q): CA 57.954 57.954 59.750 -1.796 RESID 86 (Q): CB 28.894 28.894 29.006 -0.112 RESID 86 (Q): H 8.803 8.803 8.511 0.292 RESID 87 (E): N 121.794 121.794 121.523 0.271 RESID 87 (E): HA 4.013 4.013 3.994 0.019 RESID 87 (E): C 178.290 178.290 178.952 -0.662 RESID 87 (E): CA 59.038 59.038 59.238 -0.200 RESID 87 (E): CB 28.980 28.980 28.600 0.380 RESID 87 (E): H 8.072 8.072 8.747 -0.675 RESID 88 (K): N 119.345 119.345 118.934 0.411 RESID 88 (K): HA 3.755 3.755 4.085 -0.330 RESID 88 (K): C 180.040 180.040 178.822 1.218 RESID 88 (K): CA 59.411 59.411 59.195 0.216 RESID 88 (K): CB 32.007 32.007 31.970 0.037 RESID 88 (K): H 7.588 7.588 8.231 -0.643 RESID 89 (A): N 123.933 123.933 122.255 1.678 RESID 89 (A): HA 3.739 3.739 4.109 -0.370 RESID 89 (A): C 177.457 177.457 179.106 -1.649 RESID 89 (A): CA 55.970 55.970 55.210 0.760 RESID 89 (A): CB 18.656 18.656 18.219 0.437 RESID 89 (A): H 8.500 8.500 7.714 0.786 RESID 90 (K): N 119.244 119.244 119.438 -0.194 RESID 90 (K): HA 4.044 4.044 3.432 0.612 RESID 90 (K): C 177.774 177.774 178.060 -0.286 RESID 90 (K): CA 59.078 59.078 59.024 0.054 RESID 90 (K): CB 30.241 30.241 31.766 -1.525 RESID 90 (K): H 6.845 6.845 7.384 -0.539 RESID 91 (I): N 117.718 117.718 119.944 -2.226 RESID 91 (I): HA 3.398 3.398 3.625 -0.227 RESID 91 (I): C 177.670 177.670 176.924 0.746 RESID 91 (I): CA 63.998 63.998 63.924 0.074 RESID 91 (I): CB 37.801 37.801 36.883 0.918 RESID 91 (I): H 7.293 7.293 7.621 -0.328 RESID 92 (Y): N 121.868 121.868 121.935 -0.067 RESID 92 (Y): HA 4.123 4.123 4.043 0.080 RESID 92 (Y): C 178.781 178.781 177.771 1.010 RESID 92 (Y): CA 61.642 61.642 62.488 -0.846 RESID 92 (Y): CB 39.221 39.221 38.608 0.613 RESID 92 (Y): H 8.016 8.016 7.785 0.231 RESID 93 (M): N 118.984 118.984 118.148 0.836 RESID 93 (M): HA 3.952 3.952 4.047 -0.095 RESID 93 (M): C 179.925 179.925 178.173 1.752 RESID 93 (M): CA 57.589 57.589 59.230 -1.641 RESID 93 (M): CB 30.752 30.752 32.688 -1.935 RESID 93 (M): H 8.464 8.464 8.135 0.329 RESID 94 (L): N 125.441 125.441 121.951 3.490 RESID 94 (L): HA 3.870 3.870 3.876 -0.006 RESID 94 (L): C 177.937 177.937 178.458 -0.521 RESID 94 (L): CA 58.761 58.761 58.010 0.751 RESID 94 (L): CB 41.762 41.762 41.585 0.177 RESID 94 (L): H 8.927 8.927 8.774 0.153 RESID 95 (N): N 119.066 119.066 117.467 1.599 RESID 95 (N): HA 4.262 4.262 4.339 -0.077 RESID 95 (N): CA 56.273 56.273 55.976 0.297 RESID 95 (N): CB 37.605 37.605 37.987 -0.382 RESID 95 (N): H 8.691 8.691 8.214 0.477 RESID 96 (F): HA 4.665 4.665 4.273 0.392 RESID 96 (F): CA 62.071 62.071 61.343 0.729 RESID 96 (F): H 8.317 8.317 7.847 0.470 RESID 97 (T): N 118.178 118.178 113.968 4.210 RESID 97 (T): HA 3.338 3.338 3.872 -0.534 RESID 97 (T): C 176.074 176.074 176.738 -0.664 RESID 97 (T): CA 67.986 67.986 66.478 1.508 RESID 97 (T): H 8.214 8.214 8.473 -0.259 RESID 98 (M): N 120.097 120.097 122.658 -2.561 RESID 98 (M): HA 4.403 4.403 4.213 0.190 RESID 98 (M): C 178.696 178.696 177.966 0.730 RESID 98 (M): CA 57.029 57.029 59.416 -2.387 RESID 98 (M): CB 29.898 29.898 32.563 -2.665 RESID 98 (M): H 8.885 8.885 8.568 0.317 RESID 99 (S): N 114.959 114.959 115.919 -0.960 RESID 99 (S): HA 4.199 4.199 4.193 0.006 RESID 99 (S): C 176.565 176.565 176.561 0.004 RESID 99 (S): CA 61.965 61.965 61.091 0.874 RESID 99 (S): CB 62.565 62.565 62.792 -0.227 RESID 99 (S): H 7.515 7.515 8.349 -0.834 RESID 100 (L): N 125.380 125.380 124.799 0.581 RESID 100 (L): HA 3.776 3.776 3.905 -0.129 RESID 100 (L): C 177.689 177.689 178.119 -0.430 RESID 100 (L): CA 58.057 58.057 57.725 0.332 RESID 100 (L): CB 41.550 41.550 41.326 0.224 RESID 100 (L): H 7.400 7.400 8.351 -0.951 RESID 101 (Y): N 120.597 120.597 119.794 0.803 RESID 101 (Y): HA 4.116 4.116 4.086 0.030 RESID 101 (Y): C 176.825 176.825 177.212 -0.387 RESID 101 (Y): CA 61.888 61.888 62.363 -0.475 RESID 101 (Y): CB 38.993 38.993 38.602 0.391 RESID 101 (Y): H 8.880 8.880 8.849 0.031 RESID 102 (N): N 116.869 116.869 116.929 -0.060 RESID 102 (N): HA 4.166 4.166 4.285 -0.119 RESID 102 (N): C 179.089 179.089 177.606 1.483 RESID 102 (N): CA 56.212 56.212 56.254 -0.042 RESID 102 (N): CB 37.734 37.734 37.713 0.021 RESID 102 (N): H 8.543 8.543 8.201 0.342 RESID 103 (E): N 121.259 121.259 120.642 0.617 RESID 103 (E): HA 3.986 3.986 3.950 0.036 RESID 103 (E): C 179.968 179.968 178.539 1.429 RESID 103 (E): CA 59.517 59.517 59.377 0.140 RESID 103 (E): CB 29.550 29.550 29.671 -0.121 RESID 103 (E): H 7.872 7.872 8.184 -0.312 RESID 104 (K): N 120.268 120.268 119.843 0.425 RESID 104 (K): HA 4.046 4.046 3.955 0.091 RESID 104 (K): C 178.355 178.355 178.816 -0.461 RESID 104 (K): CA 56.735 56.735 59.100 -2.365 RESID 104 (K): CB 29.113 29.113 32.353 -3.240 RESID 104 (K): H 8.384 8.384 7.720 0.664 RESID 105 (L): N 121.622 121.622 120.241 1.381 RESID 105 (L): HA 3.741 3.741 3.639 0.102 RESID 105 (L): C 180.552 180.552 178.230 2.322 RESID 105 (L): CA 58.172 58.172 57.964 0.208 RESID 105 (L): CB 41.030 41.030 41.558 -0.528 RESID 105 (L): H 8.400 8.400 8.159 0.241 RESID 106 (K): N 119.498 119.498 118.199 1.299 RESID 106 (K): HA 3.914 3.914 3.833 0.081 RESID 106 (K): C 178.419 178.419 178.967 -0.548 RESID 106 (K): CA 59.383 59.383 59.781 -0.398 RESID 106 (K): CB 31.808 31.808 31.933 -0.125 RESID 106 (K): H 7.067 7.067 7.651 -0.584 RESID 107 (Q): N 121.405 121.405 118.456 2.949 RESID 107 (Q): HA 3.851 3.851 3.998 -0.147 RESID 107 (Q): C 177.935 177.935 179.005 -1.070 RESID 107 (Q): CA 58.481 58.481 58.367 0.114 RESID 107 (Q): CB 26.798 26.798 28.132 -1.334 RESID 107 (Q): H 7.460 7.460 7.614 -0.154 RESID 108 (L): N 119.561 119.561 119.718 -0.157 RESID 108 (L): HA 3.801 3.801 3.949 -0.148 RESID 108 (L): C 179.195 179.195 179.358 -0.163 RESID 108 (L): CA 58.393 58.393 57.794 0.599 RESID 108 (L): CB 41.266 41.266 41.701 -0.435 RESID 108 (L): H 8.208 8.208 8.026 0.182 RESID 109 (K): N 118.535 118.535 118.149 0.386 RESID 109 (K): HA 4.252 4.252 4.322 -0.070 RESID 109 (K): C 177.726 177.726 178.181 -0.455 RESID 109 (K): CA 58.730 58.730 59.179 -0.449 RESID 109 (K): CB 32.410 32.410 32.746 -0.336 RESID 109 (K): H 7.168 7.168 7.571 -0.403 RESID 110 (D): N 117.463 117.463 116.452 1.011 RESID 110 (D): HA 4.605 4.605 4.700 -0.095 RESID 110 (D): C 177.360 177.360 176.547 0.813 RESID 110 (D): CA 55.896 55.896 54.606 1.290 RESID 110 (D): CB 42.577 42.577 42.038 0.539 RESID 110 (D): H 7.861 7.861 8.413 -0.552 RESID 111 (G): N 113.059 113.059 108.814 4.245 RESID 111 (G): CA 42.052 42.052 42.927 -0.875 RESID 111 (G): H 8.479 8.479 7.755 0.724 RESID 112 (P): HA 4.463 4.463 3.895 0.568 RESID 112 (P): C 175.090 175.090 175.529 -0.439 RESID 112 (P): CA 61.364 61.364 62.187 -0.823 RESID 112 (P): CB 34.850 34.850 32.622 2.228 RESID 113 (W): N 123.164 123.164 121.618 1.546 RESID 113 (W): HA 4.710 4.710 4.729 -0.019 RESID 113 (W): C 174.605 174.605 175.123 -0.518 RESID 113 (W): CA 57.905 57.905 57.015 0.890 RESID 113 (W): CB 27.293 27.293 30.507 -3.214 RESID 113 (W): H 8.687 8.687 8.376 0.311 RESID 114 (D): N 121.356 121.356 121.737 -0.381 RESID 114 (D): HA 4.861 4.861 4.990 -0.129 RESID 114 (D): CA 52.249 52.249 52.767 -0.518 RESID 114 (D): CB 43.141 43.141 44.402 -1.261 RESID 114 (D): H 6.985 6.985 8.344 -1.359 RESID 115 (V): N 118.649 118.649 117.898 0.751 RESID 115 (V): HA 3.842 3.842 3.849 -0.007 RESID 115 (V): C 177.739 177.739 177.411 0.328 RESID 115 (V): CA 65.569 65.569 65.740 -0.171 RESID 115 (V): CB 31.677 31.677 32.147 -0.470 RESID 115 (V): H 8.206 8.206 8.412 -0.206 RESID 116 (M): N 120.401 120.401 118.368 2.033 RESID 116 (M): HA 4.303 4.303 4.204 0.099 RESID 116 (M): C 179.269 179.269 178.280 0.989 RESID 116 (M): CA 57.634 57.634 58.869 -1.235 RESID 116 (M): CB 30.414 30.414 32.031 -1.617 RESID 116 (M): H 7.642 7.642 8.170 -0.528 RESID 117 (L): N 125.503 125.503 119.257 6.246 RESID 117 (L): HA 4.245 4.245 4.044 0.201 RESID 117 (L): C 178.445 178.445 179.197 -0.752 RESID 117 (L): CA 58.200 58.200 57.555 0.645 RESID 117 (L): CB 40.089 40.089 41.167 -1.078 RESID 117 (L): H 8.157 8.157 7.568 0.589 RESID 118 (K): N 119.052 119.052 119.411 -0.359 RESID 118 (K): HA 3.805 3.805 3.970 -0.165 RESID 118 (K): C 178.251 178.251 179.340 -1.089 RESID 118 (K): CA 60.526 60.526 60.009 0.517 RESID 118 (K): CB 32.128 32.128 32.130 -0.002 RESID 118 (K): H 7.400 7.400 7.517 -0.117 RESID 119 (R): N 117.999 117.999 119.420 -1.421 RESID 119 (R): HA 4.220 4.220 4.308 -0.088 RESID 119 (R): C 180.441 180.441 179.061 1.380 RESID 119 (R): CA 59.817 59.817 59.575 0.242 RESID 119 (R): CB 30.085 30.085 30.209 -0.124 RESID 119 (R): H 8.265 8.265 7.905 0.360 RESID 120 (S): N 118.073 118.073 116.999 1.074 RESID 120 (S): HA 4.182 4.182 4.298 -0.116 RESID 120 (S): C 176.215 176.215 176.670 -0.455 RESID 120 (S): CA 62.817 62.817 62.442 0.375 RESID 120 (S): CB 63.550 63.550 62.944 0.606 RESID 120 (S): H 8.633 8.633 7.930 0.703 RESID 121 (L): N 125.029 125.029 122.471 2.558 RESID 121 (L): HA 4.219 4.219 4.010 0.209 RESID 121 (L): C 179.679 179.679 178.447 1.232 RESID 121 (L): CA 58.849 58.849 58.215 0.633 RESID 121 (L): CB 40.774 40.774 41.596 -0.822 RESID 121 (L): H 8.313 8.313 7.846 0.467 RESID 122 (W): N 120.217 120.217 119.394 0.823 RESID 122 (W): HA 4.340 4.340 4.401 -0.061 RESID 122 (W): C 177.527 177.527 178.781 -1.254 RESID 122 (W): CA 61.758 61.758 61.280 0.478 RESID 122 (W): CB 29.648 29.648 29.090 0.558 RESID 122 (W): H 7.928 7.928 7.846 0.082 RESID 123 (C): N 119.669 119.669 118.921 0.748 RESID 123 (C): HA 4.207 4.207 4.415 -0.208 RESID 123 (C): C 177.057 177.057 177.135 -0.078 RESID 123 (C): CA 62.600 62.600 63.670 -1.070 RESID 123 (C): CB 25.899 25.899 26.985 -1.086 RESID 123 (C): H 8.273 8.273 8.413 -0.140 RESID 124 (C): N 116.898 116.898 119.744 -2.846 RESID 124 (C): HA 3.848 3.848 4.211 -0.363 RESID 124 (C): C 175.759 175.759 176.901 -1.142 RESID 124 (C): CA 65.653 65.653 64.710 0.943 RESID 124 (C): CB 27.517 27.517 27.170 0.347 RESID 124 (C): H 8.122 8.122 8.377 -0.255 RESID 125 (I): N 120.498 120.498 120.721 -0.223 RESID 125 (I): HA 3.588 3.588 3.744 -0.156 RESID 125 (I): C 179.337 179.337 177.775 1.562 RESID 125 (I): CA 67.594 67.594 65.782 1.812 RESID 125 (I): CB 37.679 37.679 37.557 0.122 RESID 125 (I): H 8.092 8.092 7.945 0.147 RESID 126 (D): N 125.084 125.084 121.174 3.910 RESID 126 (D): HA 4.617 4.617 4.466 0.151 RESID 126 (D): C 178.299 178.299 179.074 -0.775 RESID 126 (D): CA 59.004 59.004 57.383 1.621 RESID 126 (D): CB 40.296 40.296 40.186 0.110 RESID 126 (D): H 9.049 9.049 7.979 1.070 RESID 127 (L): N 122.591 122.591 120.129 2.462 RESID 127 (L): HA 3.867 3.867 3.895 -0.028 RESID 127 (L): C 179.655 179.655 178.948 0.707 RESID 127 (L): CA 58.661 58.661 58.086 0.576 RESID 127 (L): CB 42.194 42.194 41.621 0.573 RESID 127 (L): H 8.888 8.888 7.757 1.131 RESID 128 (F): N 117.498 117.498 118.638 -1.140 RESID 128 (F): HA 4.322 4.322 4.173 0.149 RESID 128 (F): C 178.533 178.533 177.886 0.647 RESID 128 (F): CA 60.932 60.932 62.453 -1.521 RESID 128 (F): CB 39.053 39.053 38.722 0.331 RESID 128 (F): H 8.947 8.947 8.012 0.935 RESID 129 (S): N 115.398 115.398 115.918 -0.520 RESID 129 (S): HA 4.046 4.046 4.308 -0.262 RESID 129 (S): C 175.168 175.168 177.067 -1.899 RESID 129 (S): CA 63.015 63.015 62.151 0.864 RESID 129 (S): H 8.578 8.578 8.798 -0.220 RESID 130 (C): N 125.556 125.556 121.571 3.985 RESID 130 (C): HA 4.109 4.109 4.180 -0.071 RESID 130 (C): C 175.294 175.294 177.081 -1.787 RESID 130 (C): CA 61.438 61.438 64.186 -2.748 RESID 130 (C): CB 27.050 27.050 27.668 -0.618 RESID 130 (C): H 8.289 8.289 8.184 0.105 RESID 131 (I): N 120.232 120.232 121.284 -1.052 RESID 131 (I): HA 4.033 4.033 4.298 -0.265 RESID 131 (I): C 177.297 177.297 178.767 -1.470 RESID 131 (I): CA 64.652 64.652 65.609 -0.956 RESID 131 (I): CB 39.102 39.102 38.071 1.031 RESID 131 (I): H 7.943 7.943 8.440 -0.497 RESID 132 (L): N 116.422 116.422 120.864 -4.442 RESID 132 (L): HA 3.845 3.845 4.057 -0.212 RESID 132 (L): C 177.816 177.816 178.543 -0.727 RESID 132 (L): CA 57.078 57.078 58.161 -1.083 RESID 132 (L): CB 42.213 42.213 41.837 0.377 RESID 132 (L): H 7.846 7.846 8.536 -0.690 RESID 133 (H): N 116.929 116.929 118.108 -1.179 RESID 133 (H): HA 4.139 4.139 4.348 -0.209 RESID 133 (H): C 178.669 178.669 178.074 0.595 RESID 133 (H): CA 59.736 59.736 59.769 -0.033 RESID 133 (H): CB 33.152 33.152 30.120 3.032 RESID 133 (H): H 7.822 7.822 8.050 -0.228 RESID 134 (L): N 116.898 116.898 121.598 -4.700 RESID 134 (L): HA 3.733 3.733 4.064 -0.331 RESID 134 (L): C 179.402 179.402 178.350 1.052 RESID 134 (L): CA 57.227 57.227 57.803 -0.576 RESID 134 (L): CB 39.539 39.539 42.123 -2.584 RESID 134 (L): H 8.688 8.688 7.969 0.719 RESID 135 (W): N 115.602 115.602 117.937 -2.335 RESID 135 (W): HA 5.008 5.008 4.664 0.344 RESID 135 (W): C 175.022 175.022 178.012 -2.990 RESID 135 (W): CA 59.426 59.426 58.237 1.189 RESID 135 (W): CB 27.085 27.085 28.916 -1.831 RESID 135 (W): H 7.638 7.638 8.500 -0.862 RESID 136 (K): N 119.721 119.721 122.779 -3.058 RESID 136 (K): HA 3.816 3.816 4.015 -0.199 RESID 136 (K): C 178.279 178.279 178.467 -0.188 RESID 136 (K): CA 60.193 60.193 59.957 0.236 RESID 136 (K): CB 33.057 33.057 31.863 1.194 RESID 136 (K): H 6.538 6.538 7.911 -1.373 RESID 137 (E): N 115.407 115.407 115.079 0.328 RESID 137 (E): HA 4.167 4.167 4.192 -0.025 RESID 137 (E): C 176.700 176.700 177.224 -0.524 RESID 137 (E): CA 57.850 57.850 58.340 -0.490 RESID 137 (E): CB 29.160 29.160 29.046 0.114 RESID 137 (E): H 8.596 8.596 8.350 0.246 RESID 138 (N): N 116.669 116.669 116.942 -0.273 RESID 138 (N): HA 4.906 4.906 4.791 0.115 RESID 138 (N): C 173.481 173.481 175.038 -1.557 RESID 138 (N): CA 52.814 52.814 54.155 -1.341 RESID 138 (N): CB 40.837 40.837 39.782 1.055 RESID 138 (N): H 8.343 8.343 8.107 0.236 RESID 139 (I): N 120.703 120.703 120.681 0.022 RESID 139 (I): HA 4.344 4.344 4.221 0.123 RESID 139 (I): C 175.241 175.241 174.811 0.430 RESID 139 (I): CA 60.792 60.792 60.441 0.351 RESID 139 (I): CB 40.274 40.274 40.694 -0.420 RESID 139 (I): H 7.167 7.167 7.433 -0.266 RESID 140 (S): N 123.284 123.284 119.860 3.424 RESID 140 (S): HA 4.345 4.345 4.533 -0.188 RESID 140 (S): CA 58.095 58.095 57.777 0.318 RESID 140 (S): CB 65.370 65.370 64.328 1.042 RESID 140 (S): H 8.727 8.727 8.475 0.252 RESID 142 (T): N 113.868 113.868 115.057 -1.189 RESID 142 (T): HA 3.976 3.976 4.212 -0.236 RESID 142 (T): C 177.559 177.559 176.655 0.904 RESID 142 (T): CA 66.007 66.007 65.489 0.518 RESID 142 (T): CB 68.530 68.530 68.422 0.108 RESID 142 (T): H 8.243 8.243 7.966 0.277 RESID 143 (S): N 120.786 120.786 116.552 4.234 RESID 143 (S): C 175.844 175.844 176.587 -0.743 RESID 143 (S): CA 62.102 62.102 61.632 0.470 RESID 143 (S): CB 63.086 63.086 62.862 0.223 RESID 143 (S): H 7.915 7.915 8.069 -0.154 RESID 144 (T): N 120.946 120.946 117.080 3.866 RESID 144 (T): HA 4.299 4.299 4.014 0.285 RESID 144 (T): C 175.874 175.874 176.306 -0.432 RESID 144 (T): CA 67.487 67.487 66.473 1.014 RESID 144 (T): CB 68.485 68.485 68.916 -0.431 RESID 144 (T): H 8.746 8.746 8.543 0.203 RESID 145 (N): N 120.069 120.069 119.271 0.798 RESID 145 (N): HA 4.308 4.308 4.396 -0.088 RESID 145 (N): C 177.917 177.917 177.513 0.404 RESID 145 (N): CA 56.337 56.337 56.610 -0.273 RESID 145 (N): CB 38.100 38.100 38.638 -0.538 RESID 145 (N): H 7.940 7.940 7.888 0.052 RESID 146 (S): N 116.905 116.905 116.731 0.174 RESID 146 (S): HA 3.936 3.936 4.100 -0.164 RESID 146 (S): C 176.963 176.963 176.520 0.443 RESID 146 (S): CA 61.997 61.997 61.967 0.030 RESID 146 (S): CB 62.879 62.879 63.159 -0.280 RESID 146 (S): H 7.951 7.951 7.739 0.212 RESID 147 (L): N 123.253 123.253 121.722 1.531 RESID 147 (L): HA 3.875 3.875 3.917 -0.042 RESID 147 (L): C 178.726 178.726 178.956 -0.230 RESID 147 (L): CA 58.580 58.580 57.707 0.873 RESID 147 (L): CB 40.860 40.860 41.517 -0.657 RESID 147 (L): H 8.168 8.168 7.540 0.628 RESID 148 (Q): N 118.212 118.212 117.472 0.740 RESID 148 (Q): HA 3.817 3.817 3.932 -0.115 RESID 148 (Q): C 179.686 179.686 178.066 1.620 RESID 148 (Q): CA 59.243 59.243 58.377 0.866 RESID 148 (Q): CB 27.720 27.720 27.699 0.021 RESID 148 (Q): H 8.295 8.295 8.461 -0.166 RESID 149 (K): N 120.770 120.770 120.520 0.250 RESID 149 (K): HA 3.901 3.901 3.913 -0.012 RESID 149 (K): C 178.006 178.006 178.834 -0.828 RESID 149 (K): CA 59.532 59.532 59.404 0.128 RESID 149 (K): CB 31.892 31.892 32.327 -0.435 RESID 149 (K): H 7.955 7.955 7.842 0.113 RESID 150 (R): N 119.244 119.244 118.545 0.699 RESID 150 (R): HA 3.840 3.840 3.915 -0.075 RESID 150 (R): C 178.858 178.858 178.808 0.050 RESID 150 (R): CA 59.371 59.371 59.171 0.200 RESID 150 (R): CB 28.804 28.804 29.940 -1.136 RESID 150 (R): H 7.020 7.020 7.541 -0.521 RESID 151 (I): N 121.183 121.183 120.050 1.133 RESID 151 (I): HA 3.359 3.359 3.357 0.002 RESID 151 (I): C 177.327 177.327 177.476 -0.149 RESID 151 (I): CA 67.196 67.196 65.081 2.115 RESID 151 (I): CB 38.272 38.272 37.360 0.912 RESID 151 (I): H 7.574 7.574 7.633 -0.059 RESID 152 (K): N 119.521 119.521 120.128 -0.607 RESID 152 (K): HA 3.773 3.773 3.853 -0.080 RESID 152 (K): C 178.016 178.016 178.839 -0.823 RESID 152 (K): CA 59.830 59.830 59.894 -0.064 RESID 152 (K): CB 31.581 31.581 32.071 -0.490 RESID 152 (K): H 7.629 7.629 7.832 -0.203 RESID 153 (Y): N 120.178 120.178 121.218 -1.040 RESID 153 (Y): HA 4.072 4.072 4.131 -0.059 RESID 153 (Y): C 178.195 178.195 177.804 0.391 RESID 153 (Y): CA 61.316 61.316 61.823 -0.507 RESID 153 (Y): CB 37.273 37.273 38.413 -1.140 RESID 153 (Y): H 8.407 8.407 7.786 0.621 RESID 154 (C): N 117.013 117.013 118.504 -1.491 RESID 154 (C): HA 4.072 4.072 4.319 -0.247 RESID 154 (C): C 176.827 176.827 177.317 -0.490 RESID 154 (C): CA 65.780 65.780 61.313 4.467 RESID 154 (C): CB 28.160 28.160 26.346 1.814 RESID 154 (C): H 8.291 8.291 7.689 0.602 RESID 155 (K): N 118.753 118.753 120.660 -1.907 RESID 155 (K): HA 3.671 3.671 3.866 -0.195 RESID 155 (K): C 179.904 179.904 179.099 0.805 RESID 155 (K): CA 60.484 60.484 59.743 0.741 RESID 155 (K): CB 31.943 31.943 32.302 -0.359 RESID 155 (K): H 7.934 7.934 8.095 -0.161 RESID 156 (I): N 123.873 123.873 120.670 3.203 RESID 156 (I): HA 3.584 3.584 3.571 0.013 RESID 156 (I): C 179.501 179.501 177.824 1.677 RESID 156 (I): CA 65.240 65.240 65.401 -0.161 RESID 156 (I): CB 37.642 37.642 37.894 -0.252 RESID 156 (I): H 8.314 8.314 8.592 -0.278 RESID 157 (Y): N 121.132 121.132 119.550 1.582 RESID 157 (Y): HA 4.165 4.165 3.989 0.176 RESID 157 (Y): C 178.558 178.558 177.644 0.914 RESID 157 (Y): CA 62.110 62.110 61.883 0.227 RESID 157 (Y): H 8.442 8.442 7.995 0.447 RESID 158 (L): N 120.964 120.964 119.851 1.113 RESID 158 (L): HA 3.912 3.912 3.772 0.140 RESID 158 (L): C 180.130 180.130 178.667 1.463 RESID 158 (L): CA 58.686 58.686 57.796 0.890 RESID 158 (L): CB 41.730 41.730 41.449 0.281 RESID 158 (L): H 8.469 8.469 8.100 0.369 RESID 159 (S): N 116.653 116.653 114.216 2.437 RESID 159 (S): HA 4.246 4.246 4.071 0.175 RESID 159 (S): CA 61.460 61.460 61.432 0.028 RESID 159 (S): CB 62.849 62.849 62.594 0.254 RESID 159 (S): H 7.758 7.758 8.105 -0.347 RESID 160 (K): CA 57.373 57.373 59.275 -1.902 RESID 160 (K): CB 29.832 29.832 31.933 -2.101 RESID 160 (K): H 8.425 8.425 7.332 1.093 RESID 161 (L): N 121.686 121.686 118.566 3.120 RESID 161 (L): HA 4.163 4.163 3.896 0.267 RESID 161 (L): C 180.224 180.224 179.239 0.985 RESID 161 (L): CA 57.584 57.584 57.140 0.444 RESID 161 (L): CB 41.462 41.462 40.868 0.594 RESID 161 (L): H 8.323 8.323 7.426 0.897 RESID 162 (A): N 123.102 123.102 121.247 1.855 RESID 162 (A): HA 4.130 4.130 4.082 0.048 RESID 162 (A): C 179.487 179.487 179.405 0.082 RESID 162 (A): CA 54.744 54.744 54.564 0.180 RESID 162 (A): CB 18.403 18.403 18.495 -0.092 RESID 162 (A): H 7.978 7.978 7.533 0.445 RESID 163 (K): N 116.069 116.069 116.464 -0.395 RESID 163 (K): HA 4.223 4.223 4.201 0.022 RESID 163 (K): C 176.987 176.987 177.032 -0.045 RESID 163 (K): CA 56.606 56.606 56.488 0.118 RESID 163 (K): CB 33.206 33.206 32.784 0.422 RESID 163 (K): H 7.697 7.697 7.624 0.073 RESID 164 (G): N 108.540 108.540 106.919 1.621 RESID 164 (G): C 174.721 174.721 173.887 0.834 RESID 164 (G): CA 45.791 45.791 44.888 0.903 RESID 164 (G): H 7.772 7.772 7.406 0.366 RESID 165 (E): N 119.886 119.886 120.359 -0.473 RESID 165 (E): HA 4.050 4.050 4.240 -0.190 RESID 165 (E): C 176.027 176.027 174.779 1.248 RESID 165 (E): CA 56.853 56.853 55.248 1.605 RESID 165 (E): CB 30.338 30.338 31.297 -0.959 RESID 165 (E): H 8.065 8.065 7.585 0.480 RESID 166 (I): N 117.926 117.926 123.313 -5.387 RESID 166 (I): HA 3.902 3.902 3.971 -0.069 RESID 166 (I): C 174.138 174.138 175.368 -1.230 RESID 166 (I): CA 60.455 60.455 59.895 0.560 RESID 166 (I): CB 40.202 40.202 40.172 0.030 RESID 166 (I): H 7.282 7.282 8.048 -0.766 N HA C CA CB H RESID 3 (S): 0.198 0.033 0.414 -0.717 0.137 -0.715 RESID 4 (N): 2.475 -0.071 -0.851 -0.227 0.984 -0.152 RESID 5 (A): -0.498 -0.565 -0.891 0.866 -0.557 0.924 RESID 6 (A): -4.009 -0.187 1.098 0.231 -0.093 0.019 RESID 7 (R): 1.850 -0.179 0.517 0.438 -0.792 -0.723 RESID 8 (V): 2.855 -0.447 -0.383 0.958 0.056 0.258 RESID 9 (V): -0.875 -0.403 -0.522 1.992 1.322 0.229 RESID 10 (A): 0.784 -0.125 0.997 -0.058 -0.425 -0.011 RESID 11 (T): 2.754 -0.226 -0.319 0.374 0.007 0.504 RESID 12 (A): 0.880 0.327 0.120 0.512 1.079 0.206 RESID 13 (K): -1.335 ----- 0.854 -0.883 -0.764 0.346 RESID 14 (D): 1.902 -0.148 0.638 0.474 -0.673 -0.014 RESID 15 (F): 1.137 0.157 0.537 1.897 -0.950 -0.722 RESID 16 (D): 1.879 -0.425 1.141 0.358 0.677 0.139 RESID 17 (K): -0.267 -0.058 0.547 -0.007 0.053 0.089 RESID 18 (V): -7.110 0.456 -0.386 -1.805 -0.532 -0.391 RESID 19 (G): 2.306 ----- 0.417 0.119 ----- -0.266 RESID 20 (L): 4.840 -0.398 0.074 -0.691 -0.352 0.183 RESID 21 (G): -2.545 ----- -0.132 -0.278 ----- -0.806 RESID 22 (I): -1.039 0.004 -1.430 -1.980 -1.256 0.530 RESID 23 (I): 0.255 -0.148 0.111 0.923 -0.038 -1.105 RESID 24 (G): -5.122 ----- -0.605 0.563 ----- -0.802 RESID 25 (Y): 0.860 -0.013 -0.663 -0.351 0.153 -0.359 RESID 26 (Y): -2.914 -0.102 1.241 2.281 -1.428 -0.301 RESID 27 (L): 0.341 0.262 ----- 0.281 1.603 -0.061 RESID 28 (Q): -0.616 -0.221 -0.884 -0.057 1.276 -0.280 RESID 29 (L): 2.552 0.247 ----- 0.992 0.691 0.585 RESID 30 (Y): -0.517 ----- -1.392 -1.826 0.849 0.583 RESID 31 (A): -0.508 -0.484 0.154 0.110 -0.320 0.105 RESID 32 (V): 0.406 -0.277 ----- 2.091 0.422 0.500 RESID 33 (E): -2.108 0.195 0.865 0.817 ----- -0.107 RESID 34 (L): -1.046 -0.235 1.660 -0.040 -0.255 0.429 RESID 35 (I): 3.030 -0.292 1.111 0.799 0.809 0.760 RESID 36 (L): -1.469 -0.071 -0.162 -0.657 -2.117 0.559 RESID 37 (S): 2.537 -0.243 -1.264 0.732 0.080 -0.226 RESID 38 (E): 0.420 0.079 0.019 -0.359 -0.306 -0.383 RESID 39 (E): 2.950 -0.095 1.094 1.309 -0.327 0.050 RESID 40 (D): -0.795 0.120 -0.678 -1.731 -0.969 0.081 RESID 41 (R): -4.396 -0.214 0.356 0.590 -0.543 -0.589 RESID 42 (S): 4.411 -0.482 ----- -1.115 1.807 0.215 RESID 43 (Q): ----- -0.046 1.072 0.441 -0.848 ----- RESID 44 (E): 0.555 0.064 1.000 1.150 -0.495 1.024 RESID 45 (M): 2.814 0.158 2.331 -0.465 0.531 -0.172 RESID 46 (T): 3.973 0.172 ----- 0.246 0.388 0.590 RESID 47 (A): ----- 0.010 0.701 0.276 -0.445 0.578 RESID 48 (L): 2.795 0.250 -0.199 0.277 -0.734 0.106 RESID 49 (A): -1.527 -0.209 -0.874 0.358 -0.208 0.007 RESID 50 (T): -1.771 0.030 -1.556 -0.223 0.266 0.114 RESID 51 (E): 0.199 0.021 1.035 -0.022 0.029 0.212 RESID 52 (L): 1.690 0.075 ----- 0.379 0.291 0.683 RESID 53 (L): -0.447 ----- 1.333 ----- ----- 0.494 RESID 54 (D): 1.904 ----- 0.791 ----- ----- -0.040 RESID 55 (T): 3.309 -0.358 ----- 0.781 -0.237 0.595 RESID 56 (I): 2.147 0.226 ----- 0.023 0.611 1.217 RESID 57 (E): ----- ----- ----- ----- 0.210 ----- RESID 58 (A): ----- -0.104 0.421 0.405 -0.331 -0.542 RESID 59 (F): 2.228 0.087 ----- -0.224 0.071 -0.226 RESID 60 (K): ----- -0.417 0.577 0.449 -0.358 ----- RESID 61 (K): 2.152 -0.279 1.164 1.708 0.628 -0.457 RESID 62 (E): -0.052 -0.030 0.525 -0.150 -0.037 0.362 RESID 63 (I): 1.399 -0.117 0.181 -1.529 -1.915 0.408 RESID 64 (G): 0.655 ----- 0.342 -0.360 ----- -0.349 RESID 65 (G): 1.320 ----- -0.597 0.129 ----- -0.062 RESID 66 (E): 0.070 0.053 -1.192 -1.914 0.383 0.399 RESID 67 (S): 1.526 0.028 -2.203 -2.400 0.843 -0.050 RESID 68 (E): 2.723 0.143 -0.829 -1.894 0.564 -0.310 RESID 69 (A): 4.663 0.037 -0.059 -1.041 0.205 0.516 RESID 70 (E): 3.622 -0.306 1.698 1.759 -2.198 0.752 RESID 71 (D): -0.766 0.182 -0.717 -1.141 1.211 -0.565 RESID 72 (S): 4.113 0.064 -1.120 -1.728 0.419 -0.563 RESID 73 (D): -0.104 0.210 -1.463 -3.029 1.329 -0.399 RESID 74 (K): 3.634 0.075 -1.064 -2.582 -0.176 0.104 RESID 75 (S): 0.713 -0.006 -0.803 -1.265 -0.021 0.486 RESID 76 (L): 0.468 0.172 -0.800 -1.467 0.045 -0.473 RESID 77 (H): 0.727 0.044 -0.322 -1.665 -0.071 -0.377 RESID 78 (V): 2.358 0.037 ----- -1.526 0.207 0.011 RESID 79 (M): 1.028 -0.056 -1.443 -1.011 0.543 0.098 RESID 80 (N): -1.007 -0.671 -0.416 0.725 0.462 -0.529 RESID 81 (T): -3.087 -0.082 -0.674 -0.876 0.464 -0.137 RESID 82 (L): -1.120 -0.122 -0.579 -0.642 -0.085 -0.117 RESID 83 (I): 2.384 0.304 -0.864 -0.542 -0.495 -0.193 RESID 84 (H): -0.094 0.089 0.251 0.345 0.942 -0.580 RESID 85 (D): 1.257 -0.309 -1.031 -0.447 0.556 0.604 RESID 86 (Q): -1.411 -0.157 1.037 -1.796 -0.112 0.292 RESID 87 (E): 0.271 0.019 -0.662 -0.200 0.380 -0.675 RESID 88 (K): 0.411 -0.330 1.218 0.216 0.037 -0.643 RESID 89 (A): 1.678 -0.370 -1.649 0.760 0.437 0.786 RESID 90 (K): -0.194 0.612 -0.286 0.054 -1.525 -0.539 RESID 91 (I): -2.226 -0.227 0.746 0.074 0.918 -0.328 RESID 92 (Y): -0.067 0.080 1.010 -0.846 0.613 0.231 RESID 93 (M): 0.836 -0.095 1.752 -1.641 -1.935 0.329 RESID 94 (L): 3.490 -0.006 -0.521 0.751 0.177 0.153 RESID 95 (N): 1.599 -0.077 ----- 0.297 -0.382 0.477 RESID 96 (F): ----- 0.392 ----- 0.729 ----- 0.470 RESID 97 (T): 4.210 -0.534 -0.664 1.508 ----- -0.259 RESID 98 (M): -2.561 0.190 0.730 -2.387 -2.665 0.317 RESID 99 (S): -0.960 0.006 0.004 0.874 -0.227 -0.834 RESID 100 (L): 0.581 -0.129 -0.430 0.332 0.224 -0.951 RESID 101 (Y): 0.803 0.030 -0.387 -0.475 0.391 0.031 RESID 102 (N): -0.060 -0.119 1.483 -0.042 0.021 0.342 RESID 103 (E): 0.617 0.036 1.429 0.140 -0.121 -0.312 RESID 104 (K): 0.425 0.091 -0.461 -2.365 -3.240 0.664 RESID 105 (L): 1.381 0.102 2.322 0.208 -0.528 0.241 RESID 106 (K): 1.299 0.081 -0.548 -0.398 -0.125 -0.584 RESID 107 (Q): 2.949 -0.147 -1.070 0.114 -1.334 -0.154 RESID 108 (L): -0.157 -0.148 -0.163 0.599 -0.435 0.182 RESID 109 (K): 0.386 -0.070 -0.455 -0.449 -0.336 -0.403 RESID 110 (D): 1.011 -0.095 0.813 1.290 0.539 -0.552 RESID 111 (G): 4.245 ----- ----- -0.875 ----- 0.724 RESID 112 (P): ----- 0.568 -0.439 -0.823 2.228 ----- RESID 113 (W): 1.546 -0.019 -0.518 0.890 -3.214 0.311 RESID 114 (D): -0.381 -0.129 ----- -0.518 -1.261 -1.359 RESID 115 (V): 0.751 -0.007 0.328 -0.171 -0.470 -0.206 RESID 116 (M): 2.033 0.099 0.989 -1.235 -1.617 -0.528 RESID 117 (L): 6.246 0.201 -0.752 0.645 -1.078 0.589 RESID 118 (K): -0.359 -0.165 -1.089 0.517 -0.002 -0.117 RESID 119 (R): -1.421 -0.088 1.380 0.242 -0.124 0.360 RESID 120 (S): 1.074 -0.116 -0.455 0.375 0.606 0.703 RESID 121 (L): 2.558 0.209 1.232 0.633 -0.822 0.467 RESID 122 (W): 0.823 -0.061 -1.254 0.478 0.558 0.082 RESID 123 (C): 0.748 -0.208 -0.078 -1.070 -1.086 -0.140 RESID 124 (C): -2.846 -0.363 -1.142 0.943 0.347 -0.255 RESID 125 (I): -0.223 -0.156 1.562 1.812 0.122 0.147 RESID 126 (D): 3.910 0.151 -0.775 1.621 0.110 1.070 RESID 127 (L): 2.462 -0.028 0.707 0.576 0.573 1.131 RESID 128 (F): -1.140 0.149 0.647 -1.521 0.331 0.935 RESID 129 (S): -0.520 -0.262 -1.899 0.864 ----- -0.220 RESID 130 (C): 3.985 -0.071 -1.787 -2.748 -0.618 0.105 RESID 131 (I): -1.052 -0.265 -1.470 -0.956 1.031 -0.497 RESID 132 (L): -4.442 -0.212 -0.727 -1.083 0.377 -0.690 RESID 133 (H): -1.179 -0.209 0.595 -0.033 3.032 -0.228 RESID 134 (L): -4.700 -0.331 1.052 -0.576 -2.584 0.719 RESID 135 (W): -2.335 0.344 -2.990 1.189 -1.831 -0.862 RESID 136 (K): -3.058 -0.199 -0.188 0.236 1.194 -1.373 RESID 137 (E): 0.328 -0.025 -0.524 -0.490 0.114 0.246 RESID 138 (N): -0.273 0.115 -1.557 -1.341 1.055 0.236 RESID 139 (I): 0.022 0.123 0.430 0.351 -0.420 -0.266 RESID 140 (S): 3.424 -0.188 ----- 0.318 1.042 0.252 RESID 142 (T): -1.189 -0.236 0.904 0.518 0.108 0.277 RESID 143 (S): 4.234 ----- -0.743 0.470 0.223 -0.154 RESID 144 (T): 3.866 0.285 -0.432 1.014 -0.431 0.203 RESID 145 (N): 0.798 -0.088 0.404 -0.273 -0.538 0.052 RESID 146 (S): 0.174 -0.164 0.443 0.030 -0.280 0.212 RESID 147 (L): 1.531 -0.042 -0.230 0.873 -0.657 0.628 RESID 148 (Q): 0.740 -0.115 1.620 0.866 0.021 -0.166 RESID 149 (K): 0.250 -0.012 -0.828 0.128 -0.435 0.113 RESID 150 (R): 0.699 -0.075 0.050 0.200 -1.136 -0.521 RESID 151 (I): 1.133 0.002 -0.149 2.115 0.912 -0.059 RESID 152 (K): -0.607 -0.080 -0.823 -0.064 -0.490 -0.203 RESID 153 (Y): -1.040 -0.059 0.391 -0.507 -1.140 0.621 RESID 154 (C): -1.491 -0.247 -0.490 4.467 1.814 0.602 RESID 155 (K): -1.907 -0.195 0.805 0.741 -0.359 -0.161 RESID 156 (I): 3.203 0.013 1.677 -0.161 -0.252 -0.278 RESID 157 (Y): 1.582 0.176 0.914 0.227 ----- 0.447 RESID 158 (L): 1.113 0.140 1.463 0.890 0.281 0.369 RESID 159 (S): 2.437 0.175 ----- 0.028 0.254 -0.347 RESID 160 (K): ----- ----- ----- -1.902 -2.101 1.093 RESID 161 (L): 3.120 0.267 0.985 0.444 0.594 0.897 RESID 162 (A): 1.855 0.048 0.082 0.180 -0.092 0.445 RESID 163 (K): -0.395 0.022 -0.045 0.118 0.422 0.073 RESID 164 (G): 1.621 ----- 0.834 0.903 ----- 0.366 RESID 165 (E): -0.473 -0.190 1.248 1.605 -0.959 0.480 RESID 166 (I): -5.387 -0.069 -1.230 0.560 0.030 -0.766 DATA CS_STAT_INFO N RMS: 2.293 ppm Count: 156 Average Difference: -0.558 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 150 Average Difference: 0.049 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 146 Average Difference: -0.014 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 161 Average Difference: 0.017 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 150 Average Difference: 0.095 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 160 Average Difference: -0.037 +/- 0.507 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.288 -0.477 RESID 2 (A): HA 4.023 4.023 4.112 -0.089 RESID 2 (A): C 179.915 179.915 179.523 0.392 RESID 2 (A): CA 55.117 55.117 55.403 -0.286 RESID 2 (A): CB 18.539 18.539 18.756 -0.218 RESID 2 (A): H 8.509 8.509 8.729 -0.220 RESID 3 (S): N 115.308 115.308 114.300 1.008 RESID 3 (S): HA 4.097 4.097 4.083 0.014 RESID 3 (S): C 176.706 176.706 175.757 0.949 RESID 3 (S): CA 60.665 60.665 61.797 -1.132 RESID 3 (S): CB 62.710 62.710 62.617 0.093 RESID 3 (S): H 7.996 7.996 8.707 -0.711 RESID 4 (N): N 122.688 122.688 119.854 2.834 RESID 4 (N): HA 4.304 4.304 4.437 -0.133 RESID 4 (N): C 176.258 176.258 177.465 -1.207 RESID 4 (N): CA 55.701 55.701 56.005 -0.304 RESID 4 (N): CB 38.177 38.177 37.546 0.631 RESID 4 (N): H 8.075 8.075 8.270 -0.195 RESID 5 (A): N 121.900 121.900 122.979 -1.079 RESID 5 (A): HA 3.575 3.575 3.988 -0.413 RESID 5 (A): C 178.475 178.475 178.909 -0.434 RESID 5 (A): CA 55.833 55.833 55.039 0.794 RESID 5 (A): CB 17.615 17.615 18.349 -0.734 RESID 5 (A): H 8.659 8.659 7.702 0.957 RESID 6 (A): N 117.768 117.768 121.535 -3.767 RESID 6 (A): HA 3.787 3.787 3.981 -0.194 RESID 6 (A): C 180.494 180.494 179.501 0.993 RESID 6 (A): CA 55.350 55.350 55.039 0.311 RESID 6 (A): CB 17.902 17.902 18.012 -0.110 RESID 6 (A): H 7.864 7.864 7.687 0.177 RESID 7 (R): N 121.173 121.173 119.269 1.904 RESID 7 (R): HA 3.903 3.903 4.083 -0.180 RESID 7 (R): C 179.189 179.189 178.721 0.468 RESID 7 (R): CA 59.312 59.312 58.611 0.702 RESID 7 (R): CB 29.222 29.222 29.801 -0.579 RESID 7 (R): H 7.514 7.514 7.931 -0.417 RESID 8 (V): N 122.979 122.979 119.959 3.020 RESID 8 (V): HA 3.253 3.253 3.722 -0.469 RESID 8 (V): C 177.821 177.821 178.151 -0.330 RESID 8 (V): CA 67.772 67.772 66.231 1.541 RESID 8 (V): CB 31.441 31.441 31.099 0.342 RESID 8 (V): H 8.101 8.101 7.770 0.331 RESID 9 (V): N 119.801 119.801 119.836 -0.035 RESID 9 (V): HA 3.266 3.266 3.549 -0.283 RESID 9 (V): C 177.373 177.373 177.736 -0.363 RESID 9 (V): CA 67.484 67.484 66.654 0.830 RESID 9 (V): CB 31.625 31.625 30.665 0.960 RESID 9 (V): H 8.362 8.362 7.902 0.460 RESID 10 (A): N 122.360 122.360 121.563 0.797 RESID 10 (A): HA 3.936 3.936 4.016 -0.080 RESID 10 (A): C 180.762 180.762 179.415 1.347 RESID 10 (A): CA 55.444 55.444 55.534 -0.090 RESID 10 (A): CB 17.737 17.737 18.279 -0.542 RESID 10 (A): H 7.776 7.776 7.787 -0.011 RESID 11 (T): N 117.376 117.376 111.438 5.938 RESID 11 (T): HA 3.816 3.816 4.064 -0.248 RESID 11 (T): C 175.775 175.775 176.291 -0.516 RESID 11 (T): CA 66.509 66.509 65.407 1.102 RESID 11 (T): CB 68.588 68.588 68.859 -0.271 RESID 11 (T): H 8.180 8.180 7.649 0.531 RESID 12 (A): N 125.308 125.308 125.325 -0.017 RESID 12 (A): HA 3.997 3.997 3.724 0.273 RESID 12 (A): C 179.399 179.399 179.440 -0.041 RESID 12 (A): CA 56.076 56.076 55.445 0.631 RESID 12 (A): CB 19.244 19.244 18.246 0.998 RESID 12 (A): H 8.671 8.671 8.350 0.321 RESID 13 (K): N 116.977 116.977 117.808 -0.831 RESID 13 (K): C 179.646 179.646 178.782 0.864 RESID 13 (K): CA 58.921 58.921 60.097 -1.176 RESID 13 (K): CB 31.443 31.443 32.252 -0.809 RESID 13 (K): H 8.061 8.061 7.866 0.195 RESID 14 (D): N 121.988 121.988 120.007 1.981 RESID 14 (D): HA 4.353 4.353 4.504 -0.151 RESID 14 (D): C 179.446 179.446 178.806 0.640 RESID 14 (D): CA 57.509 57.509 56.968 0.541 RESID 14 (D): CB 40.001 40.001 40.685 -0.684 RESID 14 (D): H 7.669 7.669 7.779 -0.110 RESID 15 (F): N 119.588 119.588 118.598 0.990 RESID 15 (F): HA 4.344 4.344 4.233 0.111 RESID 15 (F): C 178.373 178.373 178.147 0.226 RESID 15 (F): CA 62.237 62.237 60.633 1.604 RESID 15 (F): CB 37.496 37.496 38.543 -1.047 RESID 15 (F): H 7.913 7.913 8.880 -0.967 RESID 16 (D): N 121.705 121.705 119.711 1.994 RESID 16 (D): HA 3.995 3.995 4.464 -0.469 RESID 16 (D): C 180.071 180.071 179.011 1.060 RESID 16 (D): CA 58.149 58.149 57.077 1.072 RESID 16 (D): CB 41.487 41.487 40.468 1.019 RESID 16 (D): H 8.324 8.324 8.314 0.010 RESID 17 (K): N 118.825 118.825 119.611 -0.786 RESID 17 (K): HA 4.037 4.037 4.114 -0.077 RESID 17 (K): C 178.407 178.407 178.000 0.407 RESID 17 (K): CA 59.061 59.061 58.816 0.245 RESID 17 (K): CB 32.584 32.584 32.566 0.018 RESID 17 (K): H 7.834 7.834 7.740 0.094 RESID 18 (V): N 110.562 110.562 117.313 -6.751 RESID 18 (V): HA 4.516 4.516 4.054 0.462 RESID 18 (V): C 176.144 176.144 176.641 -0.497 RESID 18 (V): CA 60.874 60.874 63.115 -2.241 RESID 18 (V): CB 31.160 31.160 31.827 -0.667 RESID 18 (V): H 7.185 7.185 7.571 -0.386 RESID 19 (G): N 109.272 109.272 107.839 1.433 RESID 19 (G): C 175.043 175.043 174.895 0.148 RESID 19 (G): CA 45.831 45.831 45.423 0.408 RESID 19 (G): H 7.723 7.723 7.970 -0.247 RESID 20 (L): N 125.428 125.428 121.508 3.920 RESID 20 (L): HA 4.320 4.320 4.630 -0.310 RESID 20 (L): C 177.949 177.949 177.461 0.488 RESID 20 (L): CA 52.804 52.804 53.363 -0.559 RESID 20 (L): CB 39.917 39.917 39.513 0.404 RESID 20 (L): H 8.083 8.083 7.978 0.105 RESID 21 (G): N 107.804 107.804 110.363 -2.559 RESID 21 (G): C 176.278 176.278 176.273 0.005 RESID 21 (G): CA 47.294 47.294 47.738 -0.444 RESID 21 (G): H 7.982 7.982 7.936 0.046 RESID 22 (I): N 121.319 121.319 121.654 -0.335 RESID 22 (I): HA 3.910 3.910 3.829 0.081 RESID 22 (I): C 176.604 176.604 177.881 -1.277 RESID 22 (I): CA 61.446 61.446 63.359 -1.913 RESID 22 (I): CB 35.566 35.566 36.745 -1.179 RESID 22 (I): H 8.478 8.478 8.059 0.419 RESID 23 (I): N 120.377 120.377 119.785 0.592 RESID 23 (I): HA 3.713 3.713 3.936 -0.223 RESID 23 (I): C 178.581 178.581 178.596 -0.015 RESID 23 (I): CA 64.246 64.246 63.309 0.937 RESID 23 (I): CB 36.199 36.199 36.193 0.007 RESID 23 (I): H 6.869 6.869 7.472 -0.603 RESID 24 (G): N 103.449 103.449 108.420 -4.971 RESID 24 (G): C 175.308 175.308 175.761 -0.453 RESID 24 (G): CA 47.943 47.943 47.345 0.598 RESID 24 (G): H 7.488 7.488 8.653 -1.165 RESID 25 (Y): N 124.685 124.685 124.185 0.500 RESID 25 (Y): HA 3.666 3.666 3.956 -0.290 RESID 25 (Y): C 176.208 176.208 177.149 -0.941 RESID 25 (Y): CA 61.371 61.371 60.796 0.575 RESID 25 (Y): CB 38.267 38.267 38.408 -0.141 RESID 25 (Y): H 7.931 7.931 8.139 -0.208 RESID 26 (Y): N 117.001 117.001 119.942 -2.941 RESID 26 (Y): HA 3.941 3.941 3.994 -0.053 RESID 26 (Y): C 178.753 178.753 177.483 1.270 RESID 26 (Y): CA 64.260 64.260 62.094 2.166 RESID 26 (Y): CB 37.521 37.521 38.747 -1.226 RESID 26 (Y): H 7.693 7.693 7.939 -0.246 RESID 27 (L): N 118.657 118.657 117.099 1.558 RESID 27 (L): HA 4.311 4.311 3.985 0.326 RESID 27 (L): CA 58.297 58.297 57.958 0.339 RESID 27 (L): CB 42.723 42.723 40.757 1.966 RESID 27 (L): H 8.339 8.339 8.064 0.275 RESID 28 (Q): N 118.593 118.593 118.684 -0.091 RESID 28 (Q): HA 3.651 3.651 3.774 -0.123 RESID 28 (Q): C 177.282 177.282 178.451 -1.169 RESID 28 (Q): CA 58.829 58.829 59.023 -0.194 RESID 28 (Q): CB 29.648 29.648 28.453 1.195 RESID 28 (Q): H 7.970 7.970 7.513 0.457 RESID 29 (L): N 122.111 122.111 119.554 2.557 RESID 29 (L): HA 3.944 3.944 3.714 0.230 RESID 29 (L): CA 58.666 58.666 57.542 1.124 RESID 29 (L): CB 42.008 42.008 41.207 0.801 RESID 29 (L): H 7.979 7.979 7.281 0.698 RESID 30 (Y): N 119.283 119.283 120.237 -0.954 RESID 30 (Y): C 175.775 175.775 177.249 -1.474 RESID 30 (Y): CA 59.094 59.094 60.787 -1.693 RESID 30 (Y): CB 39.073 39.073 38.318 0.755 RESID 30 (Y): H 8.093 8.093 7.564 0.529 RESID 31 (A): N 121.327 121.327 122.410 -1.083 RESID 31 (A): HA 3.368 3.368 3.800 -0.432 RESID 31 (A): C 178.955 178.955 178.748 0.207 RESID 31 (A): CA 55.547 55.547 55.311 0.236 RESID 31 (A): CB 17.963 17.963 18.138 -0.175 RESID 31 (A): H 8.394 8.394 8.285 0.109 RESID 32 (V): N 116.757 116.757 118.493 -1.736 RESID 32 (V): HA 3.260 3.260 3.405 -0.145 RESID 32 (V): CA 67.662 67.662 66.112 1.550 RESID 32 (V): CB 30.971 30.971 31.817 -0.846 RESID 32 (V): H 8.020 8.020 7.606 0.414 RESID 33 (E): N 118.775 118.775 119.663 -0.888 RESID 33 (E): HA 3.989 3.989 3.840 0.149 RESID 33 (E): C 179.746 179.746 178.904 0.842 RESID 33 (E): CA 60.003 60.003 59.325 0.678 RESID 33 (E): H 7.358 7.358 7.623 -0.265 RESID 34 (L): N 120.632 120.632 120.694 -0.062 RESID 34 (L): HA 3.649 3.649 3.829 -0.180 RESID 34 (L): C 180.336 180.336 178.008 2.328 RESID 34 (L): CA 57.675 57.675 57.612 0.063 RESID 34 (L): CB 41.588 41.588 41.719 -0.131 RESID 34 (L): H 8.390 8.390 7.617 0.773 RESID 35 (I): N 121.240 121.240 118.627 2.613 RESID 35 (I): HA 3.542 3.542 3.816 -0.274 RESID 35 (I): C 178.604 178.604 178.983 -0.379 RESID 35 (I): CA 65.547 65.547 64.984 0.562 RESID 35 (I): CB 38.731 38.731 37.918 0.813 RESID 35 (I): H 8.129 8.129 7.497 0.632 RESID 36 (L): N 115.637 115.637 119.257 -3.620 RESID 36 (L): HA 4.008 4.008 4.045 -0.037 RESID 36 (L): C 178.001 178.001 178.157 -0.156 RESID 36 (L): CA 56.076 56.076 57.154 -1.078 RESID 36 (L): CB 39.934 39.934 41.402 -1.468 RESID 36 (L): H 8.416 8.416 7.856 0.560 RESID 37 (S): N 114.106 114.106 110.053 4.053 RESID 37 (S): HA 3.991 3.991 4.406 -0.415 RESID 37 (S): C 173.997 173.997 173.810 0.187 RESID 37 (S): CA 60.311 60.311 59.114 1.198 RESID 37 (S): CB 63.746 63.746 63.494 0.252 RESID 37 (S): H 7.517 7.517 7.636 -0.119 RESID 38 (E): N 123.003 123.003 121.662 1.341 RESID 38 (E): HA 4.369 4.369 4.365 0.004 RESID 38 (E): C 175.780 175.780 175.788 -0.008 RESID 38 (E): CA 55.365 55.365 55.516 -0.151 RESID 38 (E): CB 30.293 30.293 30.905 -0.612 RESID 38 (E): H 7.151 7.151 7.449 -0.298 RESID 39 (E): N 126.166 126.166 122.672 3.494 RESID 39 (E): HA 4.009 4.009 4.157 -0.148 RESID 39 (E): C 176.652 176.652 176.081 0.571 RESID 39 (E): CA 58.198 58.198 56.537 1.661 RESID 39 (E): CB 30.035 30.035 30.347 -0.312 RESID 39 (E): H 8.587 8.587 8.436 0.151 RESID 40 (D): N 120.047 120.047 121.082 -1.035 RESID 40 (D): HA 4.550 4.550 4.466 0.084 RESID 40 (D): C 175.035 175.035 175.988 -0.953 RESID 40 (D): CA 53.368 53.368 55.128 -1.760 RESID 40 (D): CB 40.023 40.023 41.022 -0.999 RESID 40 (D): H 8.504 8.504 8.435 0.069 RESID 41 (R): N 120.671 120.671 124.713 -4.042 RESID 41 (R): HA 4.389 4.389 4.473 -0.084 RESID 41 (R): C 175.755 175.755 175.125 0.630 RESID 41 (R): CA 55.008 55.008 54.549 0.459 RESID 41 (R): CB 31.549 31.549 32.712 -1.163 RESID 41 (R): H 7.672 7.672 8.154 -0.482 RESID 42 (S): N 120.330 120.330 116.181 4.149 RESID 42 (S): HA 3.837 3.837 4.364 -0.527 RESID 42 (S): CA 57.326 57.326 58.931 -1.605 RESID 42 (S): CB 65.762 65.762 63.997 1.765 RESID 42 (S): H 8.544 8.544 8.313 0.231 RESID 43 (Q): HA 3.989 3.989 3.978 0.011 RESID 43 (Q): C 178.907 178.907 178.073 0.834 RESID 43 (Q): CA 59.370 59.370 58.830 0.540 RESID 43 (Q): CB 27.963 27.963 28.505 -0.542 RESID 44 (E): N 120.328 120.328 119.994 0.334 RESID 44 (E): HA 4.013 4.013 3.977 0.036 RESID 44 (E): C 179.824 179.824 178.662 1.162 RESID 44 (E): CA 60.045 60.045 59.160 0.885 RESID 44 (E): CB 28.648 28.648 29.365 -0.717 RESID 44 (E): H 8.938 8.938 7.837 1.101 RESID 45 (M): N 121.030 121.030 117.511 3.519 RESID 45 (M): HA 4.412 4.412 4.247 0.165 RESID 45 (M): C 180.357 180.357 178.255 2.102 RESID 45 (M): CA 57.209 57.209 57.775 -0.566 RESID 45 (M): CB 32.436 32.436 31.706 0.730 RESID 45 (M): H 7.756 7.756 7.866 -0.110 RESID 46 (T): N 120.008 120.008 115.942 4.066 RESID 46 (T): HA 4.071 4.071 3.941 0.130 RESID 46 (T): CA 67.096 67.096 66.550 0.546 RESID 46 (T): CB 68.954 68.954 68.308 0.646 RESID 46 (T): H 8.187 8.187 7.922 0.265 RESID 47 (A): HA 4.109 4.109 4.101 0.008 RESID 47 (A): C 180.118 180.118 179.490 0.628 RESID 47 (A): CA 55.339 55.339 55.066 0.273 RESID 47 (A): CB 17.832 17.832 18.188 -0.356 RESID 47 (A): H 8.238 8.238 7.604 0.634 RESID 48 (L): N 122.093 122.093 119.272 2.821 RESID 48 (L): HA 4.263 4.263 4.019 0.244 RESID 48 (L): C 179.103 179.103 179.328 -0.225 RESID 48 (L): CA 57.740 57.740 57.439 0.301 RESID 48 (L): CB 40.796 40.796 41.560 -0.764 RESID 48 (L): H 7.778 7.778 7.678 0.100 RESID 49 (A): N 120.130 120.130 121.860 -1.730 RESID 49 (A): HA 3.721 3.721 3.943 -0.222 RESID 49 (A): C 178.676 178.676 179.490 -0.814 RESID 49 (A): CA 55.721 55.721 55.469 0.252 RESID 49 (A): CB 17.827 17.827 18.058 -0.231 RESID 49 (A): H 8.432 8.432 8.440 -0.008 RESID 50 (T): N 113.333 113.333 114.851 -1.518 RESID 50 (T): HA 3.895 3.895 3.899 -0.004 RESID 50 (T): C 174.948 174.948 176.530 -1.582 RESID 50 (T): CA 67.334 67.334 66.724 0.610 RESID 50 (T): CB 68.864 68.864 68.192 0.672 RESID 50 (T): H 7.857 7.857 7.827 0.030 RESID 51 (E): N 122.698 122.698 122.285 0.413 RESID 51 (E): HA 4.068 4.068 4.052 0.016 RESID 51 (E): C 179.997 179.997 179.000 0.997 RESID 51 (E): CA 59.433 59.433 59.470 -0.037 RESID 51 (E): CB 29.517 29.517 29.462 0.055 RESID 51 (E): H 7.817 7.817 7.600 0.217 RESID 52 (L): N 121.100 121.100 120.126 0.974 RESID 52 (L): HA 4.129 4.129 4.021 0.108 RESID 52 (L): CA 57.889 57.889 57.660 0.229 RESID 52 (L): CB 41.947 41.947 41.702 0.245 RESID 52 (L): H 8.628 8.628 7.871 0.757 RESID 53 (L): N 119.935 119.935 119.567 0.368 RESID 53 (L): C 179.671 179.671 179.244 0.427 RESID 53 (L): H 8.303 8.303 7.747 0.556 RESID 54 (D): N 120.339 120.339 119.309 1.030 RESID 54 (D): C 179.106 179.106 178.596 0.510 RESID 54 (D): H 7.901 7.901 8.003 -0.102 RESID 55 (T): N 120.237 120.237 117.024 3.213 RESID 55 (T): HA 3.696 3.696 4.052 -0.356 RESID 55 (T): CA 67.340 67.340 66.534 0.806 RESID 55 (T): CB 68.151 68.151 68.331 -0.180 RESID 55 (T): H 8.262 8.262 7.916 0.346 RESID 56 (I): N 123.953 123.953 122.405 1.548 RESID 56 (I): HA 3.843 3.843 3.714 0.129 RESID 56 (I): CA 65.894 65.894 65.963 -0.070 RESID 56 (I): CB 38.133 38.133 37.631 0.502 RESID 56 (I): H 8.930 8.930 7.729 1.201 RESID 57 (E): CB 29.581 29.581 29.749 -0.168 RESID 58 (A): HA 4.031 4.031 4.134 -0.103 RESID 58 (A): C 179.875 179.875 179.496 0.379 RESID 58 (A): CA 55.266 55.266 54.817 0.449 RESID 58 (A): CB 17.985 17.985 18.299 -0.314 RESID 58 (A): H 7.764 7.764 8.459 -0.695 RESID 59 (F): N 121.988 121.988 120.159 1.829 RESID 59 (F): HA 4.226 4.226 4.179 0.047 RESID 59 (F): CA 61.439 61.439 61.399 0.040 RESID 59 (F): CB 39.363 39.363 39.375 -0.012 RESID 59 (F): H 8.159 8.159 8.664 -0.505 RESID 60 (K): HA 3.541 3.541 3.934 -0.393 RESID 60 (K): C 179.438 179.438 178.833 0.605 RESID 60 (K): CA 60.136 60.136 59.644 0.492 RESID 60 (K): CB 32.058 32.058 32.479 -0.421 RESID 61 (K): N 119.262 119.262 118.155 1.107 RESID 61 (K): HA 3.945 3.945 4.197 -0.252 RESID 61 (K): C 178.730 178.730 178.364 0.366 RESID 61 (K): CA 59.042 59.042 57.506 1.536 RESID 61 (K): CB 32.642 32.642 32.088 0.554 RESID 61 (K): H 7.832 7.832 7.978 -0.146 RESID 62 (E): N 120.790 120.790 120.382 0.408 RESID 62 (E): HA 3.935 3.935 3.991 -0.056 RESID 62 (E): C 178.424 178.424 178.061 0.363 RESID 62 (E): CA 58.714 58.714 58.968 -0.254 RESID 62 (E): CB 29.230 29.230 29.257 -0.027 RESID 62 (E): H 7.982 7.982 8.138 -0.156 RESID 63 (I): N 118.463 118.463 117.020 1.443 RESID 63 (I): HA 3.689 3.689 3.792 -0.103 RESID 63 (I): C 177.555 177.555 177.186 0.369 RESID 63 (I): CA 61.499 61.499 62.711 -1.212 RESID 63 (I): CB 36.524 36.524 38.465 -1.941 RESID 63 (I): H 7.732 7.732 7.390 0.342 RESID 64 (G): N 107.973 107.973 106.709 1.264 RESID 64 (G): C 175.271 175.271 174.787 0.484 RESID 64 (G): CA 45.902 45.902 45.718 0.185 RESID 64 (G): H 7.661 7.661 7.831 -0.170 RESID 65 (G): N 108.464 108.464 107.516 0.948 RESID 65 (G): C 174.800 174.800 175.917 -1.117 RESID 65 (G): CA 45.646 45.646 45.413 0.233 RESID 65 (G): H 7.808 7.808 8.150 -0.342 RESID 66 (E): N 121.162 121.162 120.518 0.644 RESID 66 (E): HA 4.105 4.105 4.048 0.057 RESID 66 (E): C 177.230 177.230 178.772 -1.542 RESID 66 (E): CA 57.224 57.224 59.013 -1.789 RESID 66 (E): CB 29.992 29.992 29.405 0.587 RESID 66 (E): H 8.203 8.203 7.633 0.570 RESID 67 (S): N 116.468 116.468 115.215 1.253 RESID 67 (S): HA 4.249 4.249 4.250 -0.001 RESID 67 (S): C 174.640 174.640 176.473 -1.833 RESID 67 (S): CA 58.930 58.930 61.239 -2.309 RESID 67 (S): CB 63.912 63.912 62.852 1.060 RESID 67 (S): H 8.206 8.206 8.485 -0.279 RESID 68 (E): N 122.400 122.400 120.184 2.216 RESID 68 (E): HA 4.153 4.153 4.065 0.088 RESID 68 (E): C 176.349 176.349 177.397 -1.048 RESID 68 (E): CA 56.823 56.823 58.608 -1.785 RESID 68 (E): CB 29.981 29.981 29.011 0.970 RESID 68 (E): H 8.168 8.168 8.497 -0.329 RESID 69 (A): N 124.342 124.342 120.411 3.931 RESID 69 (A): HA 4.188 4.188 4.034 0.154 RESID 69 (A): C 178.027 178.027 178.284 -0.257 RESID 69 (A): CA 52.558 52.558 53.918 -1.360 RESID 69 (A): CB 19.492 19.492 19.002 0.490 RESID 69 (A): H 7.939 7.939 7.395 0.544 RESID 70 (E): N 121.059 121.059 117.799 3.260 RESID 70 (E): HA 4.114 4.114 4.440 -0.326 RESID 70 (E): C 176.519 176.519 175.264 1.255 RESID 70 (E): CA 57.304 57.304 55.300 2.004 RESID 70 (E): CB 29.827 29.827 30.621 -0.794 RESID 70 (E): H 8.430 8.430 7.605 0.825 RESID 71 (D): N 120.274 120.274 122.902 -2.628 RESID 71 (D): HA 4.532 4.532 4.341 0.191 RESID 71 (D): C 176.369 176.369 176.996 -0.627 RESID 71 (D): CA 54.251 54.251 55.325 -1.074 RESID 71 (D): CB 40.840 40.840 39.711 1.129 RESID 71 (D): H 8.305 8.305 9.038 -0.733 RESID 72 (S): N 116.165 116.165 113.042 3.123 RESID 72 (S): HA 4.241 4.241 4.211 0.030 RESID 72 (S): C 174.567 174.567 175.716 -1.149 RESID 72 (S): CA 59.031 59.031 61.369 -2.338 RESID 72 (S): CB 64.040 64.040 63.535 0.505 RESID 72 (S): H 7.964 7.964 8.256 -0.292 RESID 73 (D): N 122.440 122.440 123.455 -1.015 RESID 73 (D): HA 4.534 4.534 4.289 0.245 RESID 73 (D): C 176.882 176.882 178.252 -1.370 RESID 73 (D): CA 54.443 54.443 57.316 -2.873 RESID 73 (D): CB 41.336 41.336 40.098 1.238 RESID 73 (D): H 8.392 8.392 8.813 -0.421 RESID 74 (K): N 123.270 123.270 120.053 3.217 RESID 74 (K): HA 4.093 4.093 4.197 -0.104 RESID 74 (K): C 177.608 177.608 179.009 -1.401 RESID 74 (K): CA 57.465 57.465 59.667 -2.202 RESID 74 (K): CB 32.146 32.146 32.398 -0.251 RESID 74 (K): H 8.317 8.317 8.195 0.122 RESID 75 (S): N 116.557 116.557 116.247 0.310 RESID 75 (S): HA 4.197 4.197 4.208 -0.011 RESID 75 (S): C 175.988 175.988 176.644 -0.656 RESID 75 (S): CA 60.434 60.434 61.922 -1.488 RESID 75 (S): CB 63.172 63.172 62.782 0.390 RESID 75 (S): H 8.387 8.387 7.849 0.538 RESID 76 (L): N 123.910 123.910 122.159 1.751 RESID 76 (L): HA 4.170 4.170 3.924 0.246 RESID 76 (L): C 178.083 178.083 179.003 -0.920 RESID 76 (L): CA 56.492 56.492 57.834 -1.342 RESID 76 (L): CB 41.697 41.697 41.383 0.314 RESID 76 (L): H 8.059 8.059 7.936 0.123 RESID 77 (H): N 120.620 120.620 118.849 1.771 RESID 77 (H): HA 4.288 4.288 4.339 -0.051 RESID 77 (H): C 177.667 177.667 178.316 -0.649 RESID 77 (H): CA 58.422 58.422 59.206 -0.784 RESID 77 (H): CB 30.264 30.264 29.375 0.889 RESID 77 (H): H 7.936 7.936 7.946 -0.010 RESID 78 (V): N 121.774 121.774 120.262 1.512 RESID 78 (V): HA 3.677 3.677 3.757 -0.080 RESID 78 (V): CA 65.606 65.606 66.147 -0.541 RESID 78 (V): CB 31.864 31.864 31.190 0.674 RESID 78 (V): H 7.916 7.916 7.985 -0.069 RESID 79 (M): N 119.660 119.660 118.510 1.150 RESID 79 (M): HA 3.925 3.925 4.016 -0.091 RESID 79 (M): C 177.077 177.077 178.637 -1.560 RESID 79 (M): CA 58.862 58.862 59.810 -0.948 RESID 79 (M): CB 32.852 32.852 32.207 0.645 RESID 79 (M): H 8.149 8.149 8.120 0.029 RESID 80 (N): N 117.337 117.337 118.068 -0.731 RESID 80 (N): HA 4.138 4.138 4.887 -0.749 RESID 80 (N): C 178.133 178.133 178.261 -0.128 RESID 80 (N): CA 57.039 57.039 56.685 0.354 RESID 80 (N): CB 38.996 38.996 38.707 0.289 RESID 80 (N): H 8.202 8.202 8.796 -0.594 RESID 81 (T): N 115.517 115.517 118.427 -2.910 RESID 81 (T): HA 3.896 3.896 4.078 -0.182 RESID 81 (T): C 175.186 175.186 176.088 -0.902 RESID 81 (T): CA 66.221 66.221 67.654 -1.433 RESID 81 (T): CB 69.087 69.087 69.049 0.038 RESID 81 (T): H 7.944 7.944 8.137 -0.193 RESID 82 (L): N 119.074 119.074 120.265 -1.191 RESID 82 (L): HA 3.981 3.981 4.075 -0.094 RESID 82 (L): C 177.583 177.583 177.884 -0.301 RESID 82 (L): CA 56.540 56.540 57.321 -0.781 RESID 82 (L): CB 41.793 41.793 41.868 -0.075 RESID 82 (L): H 7.547 7.547 7.764 -0.217 RESID 83 (I): N 118.085 118.085 115.369 2.716 RESID 83 (I): HA 3.843 3.843 3.473 0.370 RESID 83 (I): C 176.413 176.413 176.912 -0.499 RESID 83 (I): CA 62.727 62.727 63.177 -0.450 RESID 83 (I): CB 37.698 37.698 38.176 -0.478 RESID 83 (I): H 7.409 7.409 7.636 -0.227 RESID 84 (H): N 116.152 116.152 114.293 1.859 RESID 84 (H): HA 4.595 4.595 4.479 0.116 RESID 84 (H): C 175.707 175.707 175.084 0.623 RESID 84 (H): CA 58.628 58.628 57.450 1.178 RESID 84 (H): CB 31.403 31.403 30.953 0.450 RESID 84 (H): H 7.194 7.194 7.747 -0.553 RESID 85 (D): N 122.322 122.322 120.309 2.013 RESID 85 (D): HA 4.534 4.534 4.780 -0.246 RESID 85 (D): C 175.580 175.580 176.431 -0.851 RESID 85 (D): CA 53.345 53.345 53.036 0.309 RESID 85 (D): CB 41.118 41.118 41.321 -0.203 RESID 85 (D): H 8.505 8.505 7.937 0.568 RESID 86 (Q): N 122.783 122.783 127.032 -4.249 RESID 86 (Q): HA 3.963 3.963 4.064 -0.101 RESID 86 (Q): C 178.581 178.581 177.919 0.662 RESID 86 (Q): CA 57.954 57.954 59.377 -1.423 RESID 86 (Q): CB 28.894 28.894 29.166 -0.272 RESID 86 (Q): H 8.803 8.803 8.708 0.095 RESID 87 (E): N 121.794 121.794 119.112 2.682 RESID 87 (E): HA 4.013 4.013 4.298 -0.285 RESID 87 (E): C 178.290 178.290 178.902 -0.612 RESID 87 (E): CA 59.038 59.038 59.671 -0.633 RESID 87 (E): CB 28.980 28.980 29.457 -0.477 RESID 87 (E): H 8.072 8.072 8.506 -0.434 RESID 88 (K): N 119.345 119.345 119.576 -0.231 RESID 88 (K): HA 3.755 3.755 4.106 -0.351 RESID 88 (K): C 180.040 180.040 178.927 1.113 RESID 88 (K): CA 59.411 59.411 59.133 0.278 RESID 88 (K): CB 32.007 32.007 32.351 -0.344 RESID 88 (K): H 7.588 7.588 7.841 -0.253 RESID 89 (A): N 123.933 123.933 122.486 1.447 RESID 89 (A): HA 3.739 3.739 4.231 -0.492 RESID 89 (A): C 177.457 177.457 179.662 -2.205 RESID 89 (A): CA 55.970 55.970 55.164 0.806 RESID 89 (A): CB 18.656 18.656 18.286 0.370 RESID 89 (A): H 8.500 8.500 7.881 0.619 RESID 90 (K): N 119.244 119.244 120.320 -1.076 RESID 90 (K): HA 4.044 4.044 3.979 0.065 RESID 90 (K): C 177.774 177.774 178.782 -1.008 RESID 90 (K): CA 59.078 59.078 58.794 0.284 RESID 90 (K): CB 30.241 30.241 31.942 -1.701 RESID 90 (K): H 6.845 6.845 8.314 -1.469 RESID 91 (I): N 117.718 117.718 117.147 0.571 RESID 91 (I): HA 3.398 3.398 3.729 -0.331 RESID 91 (I): C 177.670 177.670 177.534 0.136 RESID 91 (I): CA 63.998 63.998 64.587 -0.589 RESID 91 (I): CB 37.801 37.801 37.267 0.534 RESID 91 (I): H 7.293 7.293 7.799 -0.506 RESID 92 (Y): N 121.868 121.868 121.643 0.225 RESID 92 (Y): HA 4.123 4.123 4.057 0.066 RESID 92 (Y): C 178.781 178.781 177.573 1.208 RESID 92 (Y): CA 61.642 61.642 62.459 -0.817 RESID 92 (Y): CB 39.221 39.221 38.880 0.341 RESID 92 (Y): H 8.016 8.016 8.263 -0.247 RESID 93 (M): N 118.984 118.984 117.646 1.338 RESID 93 (M): HA 3.952 3.952 4.073 -0.121 RESID 93 (M): C 179.925 179.925 178.202 1.723 RESID 93 (M): CA 57.589 57.589 59.142 -1.553 RESID 93 (M): CB 30.752 30.752 32.553 -1.801 RESID 93 (M): H 8.464 8.464 8.798 -0.334 RESID 94 (L): N 125.441 125.441 121.932 3.509 RESID 94 (L): HA 3.870 3.870 3.962 -0.092 RESID 94 (L): C 177.937 177.937 178.556 -0.619 RESID 94 (L): CA 58.761 58.761 58.097 0.664 RESID 94 (L): CB 41.762 41.762 41.496 0.266 RESID 94 (L): H 8.927 8.927 8.137 0.790 RESID 95 (N): N 119.066 119.066 118.102 0.964 RESID 95 (N): HA 4.262 4.262 4.329 -0.067 RESID 95 (N): CA 56.273 56.273 55.970 0.303 RESID 95 (N): CB 37.605 37.605 38.058 -0.453 RESID 95 (N): H 8.691 8.691 8.083 0.608 RESID 96 (F): HA 4.665 4.665 4.356 0.309 RESID 96 (F): CA 62.071 62.071 61.462 0.608 RESID 96 (F): H 8.317 8.317 7.961 0.356 RESID 97 (T): N 118.178 118.178 115.088 3.090 RESID 97 (T): HA 3.338 3.338 4.043 -0.705 RESID 97 (T): C 176.074 176.074 177.207 -1.133 RESID 97 (T): CA 67.986 67.986 66.010 1.976 RESID 97 (T): H 8.214 8.214 8.698 -0.484 RESID 98 (M): N 120.097 120.097 121.730 -1.633 RESID 98 (M): HA 4.403 4.403 4.154 0.249 RESID 98 (M): C 178.696 178.696 178.482 0.214 RESID 98 (M): CA 57.029 57.029 57.267 -0.238 RESID 98 (M): CB 29.898 29.898 31.325 -1.427 RESID 98 (M): H 8.885 8.885 8.600 0.285 RESID 99 (S): N 114.959 114.959 116.107 -1.148 RESID 99 (S): HA 4.199 4.199 4.162 0.037 RESID 99 (S): C 176.565 176.565 176.765 -0.200 RESID 99 (S): CA 61.965 61.965 60.960 1.005 RESID 99 (S): CB 62.565 62.565 63.251 -0.686 RESID 99 (S): H 7.515 7.515 8.300 -0.785 RESID 100 (L): N 125.380 125.380 124.595 0.785 RESID 100 (L): HA 3.776 3.776 3.865 -0.089 RESID 100 (L): C 177.689 177.689 177.976 -0.287 RESID 100 (L): CA 58.057 58.057 57.515 0.542 RESID 100 (L): CB 41.550 41.550 41.430 0.120 RESID 100 (L): H 7.400 7.400 8.323 -0.923 RESID 101 (Y): N 120.597 120.597 119.642 0.955 RESID 101 (Y): HA 4.116 4.116 3.934 0.182 RESID 101 (Y): C 176.825 176.825 177.324 -0.499 RESID 101 (Y): CA 61.888 61.888 62.520 -0.632 RESID 101 (Y): CB 38.993 38.993 38.269 0.724 RESID 101 (Y): H 8.880 8.880 8.695 0.185 RESID 102 (N): N 116.869 116.869 117.176 -0.307 RESID 102 (N): HA 4.166 4.166 4.278 -0.112 RESID 102 (N): C 179.089 179.089 177.410 1.679 RESID 102 (N): CA 56.212 56.212 56.362 -0.150 RESID 102 (N): CB 37.734 37.734 38.005 -0.271 RESID 102 (N): H 8.543 8.543 7.993 0.550 RESID 103 (E): N 121.259 121.259 120.164 1.095 RESID 103 (E): HA 3.986 3.986 3.935 0.051 RESID 103 (E): C 179.968 179.968 178.901 1.067 RESID 103 (E): CA 59.517 59.517 59.626 -0.109 RESID 103 (E): CB 29.550 29.550 29.618 -0.068 RESID 103 (E): H 7.872 7.872 7.830 0.042 RESID 104 (K): N 120.268 120.268 119.275 0.993 RESID 104 (K): HA 4.046 4.046 4.119 -0.073 RESID 104 (K): C 178.355 178.355 179.044 -0.689 RESID 104 (K): CA 56.735 56.735 58.902 -2.167 RESID 104 (K): CB 29.113 29.113 32.225 -3.112 RESID 104 (K): H 8.384 8.384 7.890 0.494 RESID 105 (L): N 121.622 121.622 121.162 0.460 RESID 105 (L): HA 3.741 3.741 3.698 0.043 RESID 105 (L): C 180.552 180.552 177.802 2.750 RESID 105 (L): CA 58.172 58.172 58.271 -0.099 RESID 105 (L): CB 41.030 41.030 41.590 -0.560 RESID 105 (L): H 8.400 8.400 8.210 0.190 RESID 106 (K): N 119.498 119.498 117.929 1.569 RESID 106 (K): HA 3.914 3.914 3.825 0.089 RESID 106 (K): C 178.419 178.419 178.909 -0.490 RESID 106 (K): CA 59.383 59.383 59.930 -0.547 RESID 106 (K): CB 31.808 31.808 31.993 -0.185 RESID 106 (K): H 7.067 7.067 7.631 -0.564 RESID 107 (Q): N 121.405 121.405 118.885 2.520 RESID 107 (Q): HA 3.851 3.851 3.997 -0.146 RESID 107 (Q): C 177.935 177.935 179.014 -1.079 RESID 107 (Q): CA 58.481 58.481 58.615 -0.134 RESID 107 (Q): CB 26.798 26.798 28.425 -1.627 RESID 107 (Q): H 7.460 7.460 7.544 -0.084 RESID 108 (L): N 119.561 119.561 119.384 0.177 RESID 108 (L): HA 3.801 3.801 3.361 0.440 RESID 108 (L): C 179.195 179.195 178.814 0.381 RESID 108 (L): CA 58.393 58.393 57.463 0.930 RESID 108 (L): CB 41.266 41.266 41.196 0.070 RESID 108 (L): H 8.208 8.208 7.960 0.248 RESID 109 (K): N 118.535 118.535 117.926 0.609 RESID 109 (K): HA 4.252 4.252 4.283 -0.031 RESID 109 (K): C 177.726 177.726 178.179 -0.453 RESID 109 (K): CA 58.730 58.730 59.005 -0.275 RESID 109 (K): CB 32.410 32.410 32.806 -0.397 RESID 109 (K): H 7.168 7.168 7.517 -0.349 RESID 110 (D): N 117.463 117.463 116.369 1.094 RESID 110 (D): HA 4.605 4.605 4.800 -0.195 RESID 110 (D): C 177.360 177.360 176.587 0.773 RESID 110 (D): CA 55.896 55.896 54.584 1.312 RESID 110 (D): CB 42.577 42.577 42.218 0.359 RESID 110 (D): H 7.861 7.861 8.446 -0.585 RESID 111 (G): N 113.059 113.059 109.039 4.020 RESID 111 (G): CA 42.052 42.052 43.080 -1.028 RESID 111 (G): H 8.479 8.479 7.757 0.722 RESID 112 (P): HA 4.463 4.463 4.428 0.035 RESID 112 (P): C 175.090 175.090 175.728 -0.638 RESID 112 (P): CA 61.364 61.364 62.208 -0.844 RESID 112 (P): CB 34.850 34.850 33.069 1.781 RESID 113 (W): N 123.164 123.164 121.817 1.347 RESID 113 (W): HA 4.710 4.710 4.635 0.075 RESID 113 (W): C 174.605 174.605 175.787 -1.182 RESID 113 (W): CA 57.905 57.905 57.367 0.538 RESID 113 (W): CB 27.293 27.293 30.593 -3.300 RESID 113 (W): H 8.687 8.687 8.521 0.166 RESID 114 (D): N 121.356 121.356 123.341 -1.985 RESID 114 (D): HA 4.861 4.861 4.813 0.048 RESID 114 (D): CA 52.249 52.249 53.011 -0.762 RESID 114 (D): CB 43.141 43.141 44.398 -1.257 RESID 114 (D): H 6.985 6.985 8.200 -1.215 RESID 115 (V): N 118.649 118.649 118.991 -0.342 RESID 115 (V): HA 3.842 3.842 3.710 0.132 RESID 115 (V): C 177.739 177.739 177.329 0.410 RESID 115 (V): CA 65.569 65.569 65.743 -0.174 RESID 115 (V): CB 31.677 31.677 32.074 -0.397 RESID 115 (V): H 8.206 8.206 8.344 -0.138 RESID 116 (M): N 120.401 120.401 118.226 2.175 RESID 116 (M): HA 4.303 4.303 4.116 0.187 RESID 116 (M): C 179.269 179.269 178.143 1.126 RESID 116 (M): CA 57.634 57.634 59.133 -1.499 RESID 116 (M): CB 30.414 30.414 31.861 -1.447 RESID 116 (M): H 7.642 7.642 8.021 -0.379 RESID 117 (L): N 125.503 125.503 119.344 6.159 RESID 117 (L): HA 4.245 4.245 4.022 0.223 RESID 117 (L): C 178.445 178.445 179.568 -1.123 RESID 117 (L): CA 58.200 58.200 57.327 0.873 RESID 117 (L): CB 40.089 40.089 41.229 -1.140 RESID 117 (L): H 8.157 8.157 7.515 0.642 RESID 118 (K): N 119.052 119.052 119.837 -0.785 RESID 118 (K): HA 3.805 3.805 3.955 -0.150 RESID 118 (K): C 178.251 178.251 179.223 -0.972 RESID 118 (K): CA 60.526 60.526 59.966 0.560 RESID 118 (K): CB 32.128 32.128 31.655 0.473 RESID 118 (K): H 7.400 7.400 7.773 -0.373 RESID 119 (R): N 117.999 117.999 118.487 -0.488 RESID 119 (R): HA 4.220 4.220 3.946 0.274 RESID 119 (R): C 180.441 180.441 178.881 1.560 RESID 119 (R): CA 59.817 59.817 59.763 0.054 RESID 119 (R): CB 30.085 30.085 30.263 -0.178 RESID 119 (R): H 8.265 8.265 7.913 0.352 RESID 120 (S): N 118.073 118.073 115.952 2.121 RESID 120 (S): HA 4.182 4.182 4.350 -0.168 RESID 120 (S): C 176.215 176.215 176.906 -0.691 RESID 120 (S): CA 62.817 62.817 61.400 1.417 RESID 120 (S): CB 63.550 63.550 63.634 -0.084 RESID 120 (S): H 8.633 8.633 7.918 0.715 RESID 121 (L): N 125.029 125.029 124.521 0.508 RESID 121 (L): HA 4.219 4.219 4.279 -0.060 RESID 121 (L): C 179.679 179.679 178.017 1.662 RESID 121 (L): CA 58.849 58.849 57.834 1.015 RESID 121 (L): CB 40.774 40.774 41.937 -1.163 RESID 121 (L): H 8.313 8.313 8.767 -0.454 RESID 122 (W): N 120.217 120.217 119.187 1.030 RESID 122 (W): HA 4.340 4.340 4.297 0.043 RESID 122 (W): C 177.527 177.527 178.411 -0.884 RESID 122 (W): CA 61.758 61.758 60.329 1.429 RESID 122 (W): CB 29.648 29.648 29.571 0.077 RESID 122 (W): H 7.928 7.928 8.580 -0.652 RESID 123 (C): N 119.669 119.669 117.627 2.042 RESID 123 (C): HA 4.207 4.207 4.210 -0.003 RESID 123 (C): C 177.057 177.057 177.390 -0.333 RESID 123 (C): CA 62.600 62.600 62.911 -0.311 RESID 123 (C): CB 25.899 25.899 25.860 0.039 RESID 123 (C): H 8.273 8.273 8.247 0.026 RESID 124 (C): N 116.898 116.898 120.375 -3.477 RESID 124 (C): HA 3.848 3.848 4.093 -0.245 RESID 124 (C): C 175.759 175.759 176.849 -1.090 RESID 124 (C): CA 65.653 65.653 65.084 0.569 RESID 124 (C): CB 27.517 27.517 27.544 -0.027 RESID 124 (C): H 8.122 8.122 8.135 -0.013 RESID 125 (I): N 120.498 120.498 120.916 -0.418 RESID 125 (I): HA 3.588 3.588 3.626 -0.038 RESID 125 (I): C 179.337 179.337 177.539 1.798 RESID 125 (I): CA 67.594 67.594 65.720 1.874 RESID 125 (I): CB 37.679 37.679 37.391 0.288 RESID 125 (I): H 8.092 8.092 7.762 0.330 RESID 126 (D): N 125.084 125.084 120.725 4.359 RESID 126 (D): HA 4.617 4.617 4.505 0.112 RESID 126 (D): C 178.299 178.299 179.032 -0.733 RESID 126 (D): CA 59.004 59.004 57.043 1.961 RESID 126 (D): CB 40.296 40.296 40.373 -0.077 RESID 126 (D): H 9.049 9.049 7.952 1.097 RESID 127 (L): N 122.591 122.591 121.365 1.226 RESID 127 (L): HA 3.867 3.867 4.011 -0.144 RESID 127 (L): C 179.655 179.655 178.204 1.451 RESID 127 (L): CA 58.661 58.661 58.163 0.499 RESID 127 (L): CB 42.194 42.194 41.959 0.235 RESID 127 (L): H 8.888 8.888 8.381 0.507 RESID 128 (F): N 117.498 117.498 119.123 -1.625 RESID 128 (F): HA 4.322 4.322 4.125 0.197 RESID 128 (F): C 178.533 178.533 176.745 1.788 RESID 128 (F): CA 60.932 60.932 61.751 -0.819 RESID 128 (F): CB 39.053 39.053 39.192 -0.139 RESID 128 (F): H 8.947 8.947 8.398 0.549 RESID 129 (S): N 115.398 115.398 115.880 -0.482 RESID 129 (S): HA 4.046 4.046 4.253 -0.207 RESID 129 (S): C 175.168 175.168 176.597 -1.429 RESID 129 (S): CA 63.015 63.015 62.192 0.823 RESID 129 (S): H 8.578 8.578 8.680 -0.102 RESID 130 (C): N 125.556 125.556 121.751 3.805 RESID 130 (C): HA 4.109 4.109 4.190 -0.081 RESID 130 (C): C 175.294 175.294 176.839 -1.545 RESID 130 (C): CA 61.438 61.438 64.501 -3.063 RESID 130 (C): CB 27.050 27.050 27.675 -0.625 RESID 130 (C): H 8.289 8.289 8.043 0.246 RESID 131 (I): N 120.232 120.232 121.175 -0.943 RESID 131 (I): HA 4.033 4.033 3.782 0.251 RESID 131 (I): C 177.297 177.297 178.256 -0.959 RESID 131 (I): CA 64.652 64.652 65.703 -1.051 RESID 131 (I): CB 39.102 39.102 37.652 1.450 RESID 131 (I): H 7.943 7.943 7.658 0.285 RESID 132 (L): N 116.422 116.422 119.388 -2.966 RESID 132 (L): HA 3.845 3.845 3.850 -0.005 RESID 132 (L): C 177.816 177.816 179.013 -1.197 RESID 132 (L): CA 57.078 57.078 57.995 -0.917 RESID 132 (L): CB 42.213 42.213 41.378 0.835 RESID 132 (L): H 7.846 7.846 7.708 0.138 RESID 133 (H): N 116.929 116.929 119.163 -2.234 RESID 133 (H): HA 4.139 4.139 4.228 -0.089 RESID 133 (H): C 178.669 178.669 177.692 0.977 RESID 133 (H): CA 59.736 59.736 59.908 -0.172 RESID 133 (H): CB 33.152 33.152 30.154 2.998 RESID 133 (H): H 7.822 7.822 7.884 -0.062 RESID 134 (L): N 116.898 116.898 120.004 -3.106 RESID 134 (L): HA 3.733 3.733 4.125 -0.392 RESID 134 (L): C 179.402 179.402 178.813 0.589 RESID 134 (L): CA 57.227 57.227 57.857 -0.630 RESID 134 (L): CB 39.539 39.539 42.245 -2.706 RESID 134 (L): H 8.688 8.688 7.885 0.803 RESID 135 (W): N 115.602 115.602 117.837 -2.235 RESID 135 (W): HA 5.008 5.008 4.616 0.392 RESID 135 (W): C 175.022 175.022 178.136 -3.114 RESID 135 (W): CA 59.426 59.426 58.634 0.792 RESID 135 (W): CB 27.085 27.085 29.032 -1.947 RESID 135 (W): H 7.638 7.638 8.237 -0.599 RESID 136 (K): N 119.721 119.721 122.957 -3.236 RESID 136 (K): HA 3.816 3.816 3.948 -0.132 RESID 136 (K): C 178.279 178.279 178.357 -0.078 RESID 136 (K): CA 60.193 60.193 59.719 0.474 RESID 136 (K): CB 33.057 33.057 31.860 1.197 RESID 136 (K): H 6.538 6.538 8.445 -1.907 RESID 137 (E): N 115.407 115.407 115.690 -0.283 RESID 137 (E): HA 4.167 4.167 4.134 0.033 RESID 137 (E): C 176.700 176.700 177.293 -0.593 RESID 137 (E): CA 57.850 57.850 58.431 -0.582 RESID 137 (E): CB 29.160 29.160 29.045 0.115 RESID 137 (E): H 8.596 8.596 8.287 0.309 RESID 138 (N): N 116.669 116.669 116.328 0.341 RESID 138 (N): HA 4.906 4.906 4.783 0.123 RESID 138 (N): C 173.481 173.481 174.930 -1.449 RESID 138 (N): CA 52.814 52.814 53.708 -0.894 RESID 138 (N): CB 40.837 40.837 39.418 1.419 RESID 138 (N): H 8.343 8.343 8.177 0.166 RESID 139 (I): N 120.703 120.703 120.129 0.574 RESID 139 (I): HA 4.344 4.344 4.250 0.094 RESID 139 (I): C 175.241 175.241 175.679 -0.438 RESID 139 (I): CA 60.792 60.792 58.872 1.920 RESID 139 (I): CB 40.274 40.274 38.201 2.073 RESID 139 (I): H 7.167 7.167 7.479 -0.312 RESID 140 (S): N 123.284 123.284 119.796 3.488 RESID 140 (S): HA 4.345 4.345 4.493 -0.148 RESID 140 (S): CA 58.095 58.095 57.020 1.075 RESID 140 (S): CB 65.370 65.370 64.946 0.424 RESID 140 (S): H 8.727 8.727 8.496 0.231 RESID 142 (T): N 113.868 113.868 115.515 -1.647 RESID 142 (T): HA 3.976 3.976 4.123 -0.147 RESID 142 (T): C 177.559 177.559 176.490 1.069 RESID 142 (T): CA 66.007 66.007 66.481 -0.474 RESID 142 (T): CB 68.530 68.530 68.625 -0.095 RESID 142 (T): H 8.243 8.243 7.707 0.536 RESID 143 (S): N 120.786 120.786 116.614 4.172 RESID 143 (S): C 175.844 175.844 176.561 -0.717 RESID 143 (S): CA 62.102 62.102 61.426 0.676 RESID 143 (S): CB 63.086 63.086 62.986 0.100 RESID 143 (S): H 7.915 7.915 8.121 -0.206 RESID 144 (T): N 120.946 120.946 116.977 3.969 RESID 144 (T): HA 4.299 4.299 4.068 0.231 RESID 144 (T): C 175.874 175.874 176.460 -0.586 RESID 144 (T): CA 67.487 67.487 66.042 1.445 RESID 144 (T): CB 68.485 68.485 68.683 -0.198 RESID 144 (T): H 8.746 8.746 8.593 0.153 RESID 145 (N): N 120.069 120.069 119.782 0.287 RESID 145 (N): HA 4.308 4.308 4.426 -0.118 RESID 145 (N): C 177.917 177.917 177.771 0.146 RESID 145 (N): CA 56.337 56.337 56.691 -0.354 RESID 145 (N): CB 38.100 38.100 38.610 -0.510 RESID 145 (N): H 7.940 7.940 7.979 -0.039 RESID 146 (S): N 116.905 116.905 116.478 0.427 RESID 146 (S): HA 3.936 3.936 4.116 -0.180 RESID 146 (S): C 176.963 176.963 176.688 0.275 RESID 146 (S): CA 61.997 61.997 62.326 -0.329 RESID 146 (S): CB 62.879 62.879 63.176 -0.297 RESID 146 (S): H 7.951 7.951 7.777 0.174 RESID 147 (L): N 123.253 123.253 121.656 1.597 RESID 147 (L): HA 3.875 3.875 3.904 -0.029 RESID 147 (L): C 178.726 178.726 178.774 -0.048 RESID 147 (L): CA 58.580 58.580 58.009 0.571 RESID 147 (L): CB 40.860 40.860 41.457 -0.597 RESID 147 (L): H 8.168 8.168 7.638 0.530 RESID 148 (Q): N 118.212 118.212 117.928 0.284 RESID 148 (Q): HA 3.817 3.817 3.988 -0.171 RESID 148 (Q): C 179.686 179.686 178.437 1.249 RESID 148 (Q): CA 59.243 59.243 58.518 0.725 RESID 148 (Q): CB 27.720 27.720 27.788 -0.068 RESID 148 (Q): H 8.295 8.295 8.585 -0.290 RESID 149 (K): N 120.770 120.770 120.582 0.188 RESID 149 (K): HA 3.901 3.901 3.941 -0.040 RESID 149 (K): C 178.006 178.006 178.775 -0.769 RESID 149 (K): CA 59.532 59.532 59.651 -0.119 RESID 149 (K): CB 31.892 31.892 32.130 -0.238 RESID 149 (K): H 7.955 7.955 8.031 -0.076 RESID 150 (R): N 119.244 119.244 119.945 -0.701 RESID 150 (R): HA 3.840 3.840 3.967 -0.127 RESID 150 (R): C 178.858 178.858 178.646 0.212 RESID 150 (R): CA 59.371 59.371 59.267 0.104 RESID 150 (R): CB 28.804 28.804 29.932 -1.128 RESID 150 (R): H 7.020 7.020 7.535 -0.515 RESID 151 (I): N 121.183 121.183 119.118 2.065 RESID 151 (I): HA 3.359 3.359 3.713 -0.354 RESID 151 (I): C 177.327 177.327 177.691 -0.364 RESID 151 (I): CA 67.196 67.196 62.680 4.516 RESID 151 (I): CB 38.272 38.272 36.551 1.721 RESID 151 (I): H 7.574 7.574 7.643 -0.069 RESID 152 (K): N 119.521 119.521 121.373 -1.852 RESID 152 (K): HA 3.773 3.773 3.884 -0.111 RESID 152 (K): C 178.016 178.016 178.922 -0.906 RESID 152 (K): CA 59.830 59.830 60.096 -0.266 RESID 152 (K): CB 31.581 31.581 32.252 -0.671 RESID 152 (K): H 7.629 7.629 8.118 -0.489 RESID 153 (Y): N 120.178 120.178 120.386 -0.208 RESID 153 (Y): HA 4.072 4.072 4.133 -0.061 RESID 153 (Y): C 178.195 178.195 178.085 0.110 RESID 153 (Y): CA 61.316 61.316 61.736 -0.420 RESID 153 (Y): CB 37.273 37.273 38.541 -1.268 RESID 153 (Y): H 8.407 8.407 7.951 0.456 RESID 154 (C): N 117.013 117.013 118.045 -1.032 RESID 154 (C): HA 4.072 4.072 4.226 -0.154 RESID 154 (C): C 176.827 176.827 177.094 -0.267 RESID 154 (C): CA 65.780 65.780 63.195 2.585 RESID 154 (C): CB 28.160 28.160 27.988 0.172 RESID 154 (C): H 8.291 8.291 7.844 0.447 RESID 155 (K): N 118.753 118.753 121.009 -2.256 RESID 155 (K): HA 3.671 3.671 3.930 -0.259 RESID 155 (K): C 179.904 179.904 178.646 1.258 RESID 155 (K): CA 60.484 60.484 59.426 1.058 RESID 155 (K): CB 31.943 31.943 32.279 -0.336 RESID 155 (K): H 7.934 7.934 8.466 -0.532 RESID 156 (I): N 123.873 123.873 119.823 4.050 RESID 156 (I): HA 3.584 3.584 3.603 -0.019 RESID 156 (I): C 179.501 179.501 177.372 2.129 RESID 156 (I): CA 65.240 65.240 64.930 0.310 RESID 156 (I): CB 37.642 37.642 37.839 -0.197 RESID 156 (I): H 8.314 8.314 8.593 -0.279 RESID 157 (Y): N 121.132 121.132 119.668 1.464 RESID 157 (Y): HA 4.165 4.165 4.091 0.074 RESID 157 (Y): C 178.558 178.558 177.773 0.785 RESID 157 (Y): CA 62.110 62.110 60.735 1.375 RESID 157 (Y): H 8.442 8.442 7.462 0.980 RESID 158 (L): N 120.964 120.964 119.449 1.515 RESID 158 (L): HA 3.912 3.912 3.918 -0.006 RESID 158 (L): C 180.130 180.130 179.212 0.918 RESID 158 (L): CA 58.686 58.686 57.910 0.776 RESID 158 (L): CB 41.730 41.730 40.645 1.085 RESID 158 (L): H 8.469 8.469 7.657 0.812 RESID 159 (S): N 116.653 116.653 114.880 1.773 RESID 159 (S): HA 4.246 4.246 4.053 0.193 RESID 159 (S): CA 61.460 61.460 61.827 -0.367 RESID 159 (S): CB 62.849 62.849 62.785 0.064 RESID 159 (S): H 7.758 7.758 8.133 -0.375 RESID 160 (K): CA 57.373 57.373 59.376 -2.003 RESID 160 (K): CB 29.832 29.832 32.384 -2.552 RESID 160 (K): H 8.425 8.425 7.542 0.883 RESID 161 (L): N 121.686 121.686 119.010 2.676 RESID 161 (L): HA 4.163 4.163 3.912 0.251 RESID 161 (L): C 180.224 180.224 179.217 1.007 RESID 161 (L): CA 57.584 57.584 57.455 0.129 RESID 161 (L): CB 41.462 41.462 41.571 -0.109 RESID 161 (L): H 8.323 8.323 7.762 0.561 RESID 162 (A): N 123.102 123.102 120.651 2.451 RESID 162 (A): HA 4.130 4.130 4.098 0.032 RESID 162 (A): C 179.487 179.487 178.886 0.601 RESID 162 (A): CA 54.744 54.744 54.656 0.088 RESID 162 (A): CB 18.403 18.403 18.439 -0.036 RESID 162 (A): H 7.978 7.978 7.648 0.330 RESID 163 (K): N 116.069 116.069 117.672 -1.603 RESID 163 (K): HA 4.223 4.223 4.252 -0.029 RESID 163 (K): C 176.987 176.987 176.525 0.462 RESID 163 (K): CA 56.606 56.606 56.410 0.196 RESID 163 (K): CB 33.206 33.206 32.987 0.219 RESID 163 (K): H 7.697 7.697 7.781 -0.084 RESID 164 (G): N 108.540 108.540 106.210 2.330 RESID 164 (G): C 174.721 174.721 174.315 0.406 RESID 164 (G): CA 45.791 45.791 44.959 0.833 RESID 164 (G): H 7.772 7.772 7.421 0.351 RESID 165 (E): N 119.886 119.886 120.304 -0.418 RESID 165 (E): HA 4.050 4.050 4.498 -0.448 RESID 165 (E): C 176.027 176.027 175.239 0.788 RESID 165 (E): CA 56.853 56.853 55.109 1.744 RESID 165 (E): CB 30.338 30.338 31.143 -0.805 RESID 165 (E): H 8.065 8.065 7.922 0.143 RESID 166 (I): N 117.926 117.926 120.589 -2.663 RESID 166 (I): HA 3.902 3.902 4.340 -0.438 RESID 166 (I): C 174.138 174.138 176.882 -2.744 RESID 166 (I): CA 60.455 60.455 58.760 1.695 RESID 166 (I): CB 40.202 40.202 39.004 1.198 RESID 166 (I): H 7.282 7.282 8.320 -1.038 N HA C CA CB H RESID 3 (S): 1.008 0.014 0.949 -1.132 0.093 -0.711 RESID 4 (N): 2.834 -0.133 -1.207 -0.304 0.631 -0.195 RESID 5 (A): -1.079 -0.413 -0.434 0.794 -0.734 0.957 RESID 6 (A): -3.767 -0.194 0.993 0.311 -0.110 0.177 RESID 7 (R): 1.904 -0.180 0.468 0.702 -0.579 -0.417 RESID 8 (V): 3.020 -0.469 -0.330 1.541 0.342 0.331 RESID 9 (V): -0.035 -0.283 -0.363 0.830 0.960 0.460 RESID 10 (A): 0.797 -0.080 1.347 -0.090 -0.542 -0.011 RESID 11 (T): 5.938 -0.248 -0.516 1.102 -0.271 0.531 RESID 12 (A): -0.017 0.273 -0.041 0.631 0.998 0.321 RESID 13 (K): -0.831 ----- 0.864 -1.176 -0.809 0.195 RESID 14 (D): 1.981 -0.151 0.640 0.541 -0.684 -0.110 RESID 15 (F): 0.990 0.111 0.226 1.604 -1.047 -0.967 RESID 16 (D): 1.994 -0.469 1.060 1.072 1.019 0.010 RESID 17 (K): -0.786 -0.077 0.407 0.245 0.018 0.094 RESID 18 (V): -6.751 0.462 -0.497 -2.241 -0.667 -0.386 RESID 19 (G): 1.433 ----- 0.148 0.408 ----- -0.247 RESID 20 (L): 3.920 -0.310 0.488 -0.559 0.404 0.105 RESID 21 (G): -2.559 ----- 0.005 -0.444 ----- 0.046 RESID 22 (I): -0.335 0.081 -1.277 -1.913 -1.179 0.419 RESID 23 (I): 0.592 -0.223 -0.015 0.937 0.007 -0.603 RESID 24 (G): -4.971 ----- -0.453 0.598 ----- -1.165 RESID 25 (Y): 0.500 -0.290 -0.941 0.575 -0.141 -0.208 RESID 26 (Y): -2.941 -0.053 1.270 2.166 -1.226 -0.246 RESID 27 (L): 1.558 0.326 ----- 0.339 1.966 0.275 RESID 28 (Q): -0.091 -0.123 -1.169 -0.194 1.195 0.457 RESID 29 (L): 2.557 0.230 ----- 1.124 0.801 0.698 RESID 30 (Y): -0.954 ----- -1.474 -1.693 0.755 0.529 RESID 31 (A): -1.083 -0.432 0.207 0.236 -0.175 0.109 RESID 32 (V): -1.736 -0.145 ----- 1.550 -0.846 0.414 RESID 33 (E): -0.888 0.149 0.842 0.678 ----- -0.265 RESID 34 (L): -0.062 -0.180 2.328 0.063 -0.131 0.773 RESID 35 (I): 2.613 -0.274 -0.379 0.562 0.813 0.632 RESID 36 (L): -3.620 -0.037 -0.156 -1.078 -1.468 0.560 RESID 37 (S): 4.053 -0.415 0.187 1.198 0.252 -0.119 RESID 38 (E): 1.341 0.004 -0.008 -0.151 -0.612 -0.298 RESID 39 (E): 3.494 -0.148 0.571 1.661 -0.312 0.151 RESID 40 (D): -1.035 0.084 -0.953 -1.760 -0.999 0.069 RESID 41 (R): -4.042 -0.084 0.630 0.459 -1.163 -0.482 RESID 42 (S): 4.149 -0.527 ----- -1.605 1.765 0.231 RESID 43 (Q): ----- 0.011 0.834 0.540 -0.542 ----- RESID 44 (E): 0.334 0.036 1.162 0.885 -0.717 1.101 RESID 45 (M): 3.519 0.165 2.102 -0.566 0.730 -0.110 RESID 46 (T): 4.066 0.130 ----- 0.546 0.646 0.265 RESID 47 (A): ----- 0.008 0.628 0.273 -0.356 0.634 RESID 48 (L): 2.821 0.244 -0.225 0.301 -0.764 0.100 RESID 49 (A): -1.730 -0.222 -0.814 0.252 -0.231 -0.008 RESID 50 (T): -1.518 -0.004 -1.582 0.610 0.672 0.030 RESID 51 (E): 0.413 0.016 0.997 -0.037 0.055 0.217 RESID 52 (L): 0.974 0.108 ----- 0.229 0.245 0.757 RESID 53 (L): 0.368 ----- 0.427 ----- ----- 0.556 RESID 54 (D): 1.030 ----- 0.510 ----- ----- -0.102 RESID 55 (T): 3.213 -0.356 ----- 0.806 -0.180 0.346 RESID 56 (I): 1.548 0.129 ----- -0.070 0.502 1.201 RESID 57 (E): ----- ----- ----- ----- -0.168 ----- RESID 58 (A): ----- -0.103 0.379 0.449 -0.314 -0.695 RESID 59 (F): 1.829 0.047 ----- 0.040 -0.012 -0.505 RESID 60 (K): ----- -0.393 0.605 0.492 -0.421 ----- RESID 61 (K): 1.107 -0.252 0.366 1.536 0.554 -0.146 RESID 62 (E): 0.408 -0.056 0.363 -0.254 -0.027 -0.156 RESID 63 (I): 1.443 -0.103 0.369 -1.212 -1.941 0.342 RESID 64 (G): 1.264 ----- 0.484 0.185 ----- -0.170 RESID 65 (G): 0.948 ----- -1.117 0.233 ----- -0.342 RESID 66 (E): 0.644 0.057 -1.542 -1.789 0.587 0.570 RESID 67 (S): 1.253 -0.001 -1.833 -2.309 1.060 -0.279 RESID 68 (E): 2.216 0.088 -1.048 -1.785 0.970 -0.329 RESID 69 (A): 3.931 0.154 -0.257 -1.360 0.490 0.544 RESID 70 (E): 3.260 -0.326 1.255 2.004 -0.794 0.825 RESID 71 (D): -2.628 0.191 -0.627 -1.074 1.129 -0.733 RESID 72 (S): 3.123 0.030 -1.149 -2.338 0.505 -0.292 RESID 73 (D): -1.015 0.245 -1.370 -2.873 1.238 -0.421 RESID 74 (K): 3.217 -0.104 -1.401 -2.202 -0.251 0.122 RESID 75 (S): 0.310 -0.011 -0.656 -1.488 0.390 0.538 RESID 76 (L): 1.751 0.246 -0.920 -1.342 0.314 0.123 RESID 77 (H): 1.771 -0.051 -0.649 -0.784 0.889 -0.010 RESID 78 (V): 1.512 -0.080 ----- -0.541 0.674 -0.069 RESID 79 (M): 1.150 -0.091 -1.560 -0.948 0.645 0.029 RESID 80 (N): -0.731 -0.749 -0.128 0.354 0.289 -0.594 RESID 81 (T): -2.910 -0.182 -0.902 -1.433 0.038 -0.193 RESID 82 (L): -1.191 -0.094 -0.301 -0.781 -0.075 -0.217 RESID 83 (I): 2.716 0.370 -0.499 -0.450 -0.478 -0.227 RESID 84 (H): 1.859 0.116 0.623 1.178 0.450 -0.553 RESID 85 (D): 2.013 -0.246 -0.851 0.309 -0.203 0.568 RESID 86 (Q): -4.249 -0.101 0.662 -1.423 -0.272 0.095 RESID 87 (E): 2.682 -0.285 -0.612 -0.633 -0.477 -0.434 RESID 88 (K): -0.231 -0.351 1.113 0.278 -0.344 -0.253 RESID 89 (A): 1.447 -0.492 -2.205 0.806 0.370 0.619 RESID 90 (K): -1.076 0.065 -1.008 0.284 -1.701 -1.469 RESID 91 (I): 0.571 -0.331 0.136 -0.589 0.534 -0.506 RESID 92 (Y): 0.225 0.066 1.208 -0.817 0.341 -0.247 RESID 93 (M): 1.338 -0.121 1.723 -1.553 -1.801 -0.334 RESID 94 (L): 3.509 -0.092 -0.619 0.664 0.266 0.790 RESID 95 (N): 0.964 -0.067 ----- 0.303 -0.453 0.608 RESID 96 (F): ----- 0.309 ----- 0.608 ----- 0.356 RESID 97 (T): 3.090 -0.705 -1.133 1.976 ----- -0.484 RESID 98 (M): -1.633 0.249 0.214 -0.238 -1.427 0.285 RESID 99 (S): -1.148 0.037 -0.200 1.005 -0.686 -0.785 RESID 100 (L): 0.785 -0.089 -0.287 0.542 0.120 -0.923 RESID 101 (Y): 0.955 0.182 -0.499 -0.632 0.724 0.185 RESID 102 (N): -0.307 -0.112 1.679 -0.150 -0.271 0.550 RESID 103 (E): 1.095 0.051 1.067 -0.109 -0.068 0.042 RESID 104 (K): 0.993 -0.073 -0.689 -2.167 -3.112 0.494 RESID 105 (L): 0.460 0.043 2.750 -0.099 -0.560 0.190 RESID 106 (K): 1.569 0.089 -0.490 -0.547 -0.185 -0.564 RESID 107 (Q): 2.520 -0.146 -1.079 -0.134 -1.627 -0.084 RESID 108 (L): 0.177 0.440 0.381 0.930 0.070 0.248 RESID 109 (K): 0.609 -0.031 -0.453 -0.275 -0.397 -0.349 RESID 110 (D): 1.094 -0.195 0.773 1.312 0.359 -0.585 RESID 111 (G): 4.020 ----- ----- -1.028 ----- 0.722 RESID 112 (P): ----- 0.035 -0.638 -0.844 1.781 ----- RESID 113 (W): 1.347 0.075 -1.182 0.538 -3.300 0.166 RESID 114 (D): -1.985 0.048 ----- -0.762 -1.257 -1.215 RESID 115 (V): -0.342 0.132 0.410 -0.174 -0.397 -0.138 RESID 116 (M): 2.175 0.187 1.126 -1.499 -1.447 -0.379 RESID 117 (L): 6.159 0.223 -1.123 0.873 -1.140 0.642 RESID 118 (K): -0.785 -0.150 -0.972 0.560 0.473 -0.373 RESID 119 (R): -0.488 0.274 1.560 0.054 -0.178 0.352 RESID 120 (S): 2.121 -0.168 -0.691 1.417 -0.084 0.715 RESID 121 (L): 0.508 -0.060 1.662 1.015 -1.163 -0.454 RESID 122 (W): 1.030 0.043 -0.884 1.429 0.077 -0.652 RESID 123 (C): 2.042 -0.003 -0.333 -0.311 0.039 0.026 RESID 124 (C): -3.477 -0.245 -1.090 0.569 -0.027 -0.013 RESID 125 (I): -0.418 -0.038 1.798 1.874 0.288 0.330 RESID 126 (D): 4.359 0.112 -0.733 1.961 -0.077 1.097 RESID 127 (L): 1.226 -0.144 1.451 0.499 0.235 0.507 RESID 128 (F): -1.625 0.197 1.788 -0.819 -0.139 0.549 RESID 129 (S): -0.482 -0.207 -1.429 0.823 ----- -0.102 RESID 130 (C): 3.805 -0.081 -1.545 -3.063 -0.625 0.246 RESID 131 (I): -0.943 0.251 -0.959 -1.051 1.450 0.285 RESID 132 (L): -2.966 -0.005 -1.197 -0.917 0.835 0.138 RESID 133 (H): -2.234 -0.089 0.977 -0.172 2.998 -0.062 RESID 134 (L): -3.106 -0.392 0.589 -0.630 -2.706 0.803 RESID 135 (W): -2.235 0.392 -3.114 0.792 -1.947 -0.599 RESID 136 (K): -3.236 -0.132 -0.078 0.474 1.197 -1.907 RESID 137 (E): -0.283 0.033 -0.593 -0.582 0.115 0.309 RESID 138 (N): 0.341 0.123 -1.449 -0.894 1.419 0.166 RESID 139 (I): 0.574 0.094 -0.438 1.920 2.073 -0.312 RESID 140 (S): 3.488 -0.148 ----- 1.075 0.424 0.231 RESID 142 (T): -1.647 -0.147 1.069 -0.474 -0.095 0.536 RESID 143 (S): 4.172 ----- -0.717 0.676 0.100 -0.206 RESID 144 (T): 3.969 0.231 -0.586 1.445 -0.198 0.153 RESID 145 (N): 0.287 -0.118 0.146 -0.354 -0.510 -0.039 RESID 146 (S): 0.427 -0.180 0.275 -0.329 -0.297 0.174 RESID 147 (L): 1.597 -0.029 -0.048 0.571 -0.597 0.530 RESID 148 (Q): 0.284 -0.171 1.249 0.725 -0.068 -0.290 RESID 149 (K): 0.188 -0.040 -0.769 -0.119 -0.238 -0.076 RESID 150 (R): -0.701 -0.127 0.212 0.104 -1.128 -0.515 RESID 151 (I): 2.065 -0.354 -0.364 4.516 1.721 -0.069 RESID 152 (K): -1.852 -0.111 -0.906 -0.266 -0.671 -0.489 RESID 153 (Y): -0.208 -0.061 0.110 -0.420 -1.268 0.456 RESID 154 (C): -1.032 -0.154 -0.267 2.585 0.172 0.447 RESID 155 (K): -2.256 -0.259 1.258 1.058 -0.336 -0.532 RESID 156 (I): 4.050 -0.019 2.129 0.310 -0.197 -0.279 RESID 157 (Y): 1.464 0.074 0.785 1.375 ----- 0.980 RESID 158 (L): 1.515 -0.006 0.918 0.776 1.085 0.812 RESID 159 (S): 1.773 0.193 ----- -0.367 0.064 -0.375 RESID 160 (K): ----- ----- ----- -2.003 -2.552 0.883 RESID 161 (L): 2.676 0.251 1.007 0.129 -0.109 0.561 RESID 162 (A): 2.451 0.032 0.601 0.088 -0.036 0.330 RESID 163 (K): -1.603 -0.029 0.462 0.196 0.219 -0.084 RESID 164 (G): 2.330 ----- 0.406 0.833 ----- 0.351 RESID 165 (E): -0.418 -0.448 0.788 1.744 -0.805 0.143 RESID 166 (I): -2.663 -0.438 -2.744 1.695 1.198 -1.038 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 156 Average Difference: -0.601 +/- 2.198 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 150 Average Difference: 0.057 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 146 Average Difference: 0.028 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 161 Average Difference: -0.061 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 150 Average Difference: 0.083 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 160 Average Difference: -0.034 +/- 0.516 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.834 -1.023 RESID 2 (A): HA 4.023 4.023 4.054 -0.031 RESID 2 (A): C 179.915 179.915 179.398 0.517 RESID 2 (A): CA 55.117 55.117 55.585 -0.468 RESID 2 (A): CB 18.539 18.539 18.843 -0.304 RESID 2 (A): H 8.509 8.509 8.806 -0.297 RESID 3 (S): N 115.308 115.308 114.038 1.270 RESID 3 (S): HA 4.097 4.097 4.110 -0.013 RESID 3 (S): C 176.706 176.706 176.202 0.504 RESID 3 (S): CA 60.665 60.665 61.581 -0.916 RESID 3 (S): CB 62.710 62.710 62.371 0.339 RESID 3 (S): H 7.996 7.996 8.612 -0.616 RESID 4 (N): N 122.688 122.688 122.087 0.601 RESID 4 (N): HA 4.304 4.304 4.488 -0.184 RESID 4 (N): C 176.258 176.258 177.021 -0.763 RESID 4 (N): CA 55.701 55.701 55.613 0.088 RESID 4 (N): CB 38.177 38.177 37.878 0.299 RESID 4 (N): H 8.075 8.075 7.894 0.181 RESID 5 (A): N 121.900 121.900 122.258 -0.358 RESID 5 (A): HA 3.575 3.575 3.984 -0.409 RESID 5 (A): C 178.475 178.475 179.052 -0.577 RESID 5 (A): CA 55.833 55.833 55.124 0.709 RESID 5 (A): CB 17.615 17.615 18.439 -0.824 RESID 5 (A): H 8.659 8.659 7.650 1.009 RESID 6 (A): N 117.768 117.768 121.547 -3.779 RESID 6 (A): HA 3.787 3.787 3.991 -0.204 RESID 6 (A): C 180.494 180.494 179.441 1.053 RESID 6 (A): CA 55.350 55.350 55.098 0.252 RESID 6 (A): CB 17.902 17.902 18.001 -0.099 RESID 6 (A): H 7.864 7.864 7.697 0.167 RESID 7 (R): N 121.173 121.173 119.180 1.993 RESID 7 (R): HA 3.903 3.903 4.102 -0.199 RESID 7 (R): C 179.189 179.189 178.681 0.508 RESID 7 (R): CA 59.312 59.312 58.836 0.476 RESID 7 (R): CB 29.222 29.222 29.951 -0.729 RESID 7 (R): H 7.514 7.514 7.909 -0.395 RESID 8 (V): N 122.979 122.979 119.659 3.320 RESID 8 (V): HA 3.253 3.253 3.839 -0.586 RESID 8 (V): C 177.821 177.821 178.373 -0.552 RESID 8 (V): CA 67.772 67.772 66.692 1.080 RESID 8 (V): CB 31.441 31.441 31.576 -0.135 RESID 8 (V): H 8.101 8.101 7.708 0.393 RESID 9 (V): N 119.801 119.801 120.131 -0.330 RESID 9 (V): HA 3.266 3.266 3.555 -0.289 RESID 9 (V): C 177.373 177.373 177.441 -0.068 RESID 9 (V): CA 67.484 67.484 67.267 0.217 RESID 9 (V): CB 31.625 31.625 31.304 0.321 RESID 9 (V): H 8.362 8.362 7.921 0.441 RESID 10 (A): N 122.360 122.360 121.332 1.028 RESID 10 (A): HA 3.936 3.936 4.032 -0.096 RESID 10 (A): C 180.762 180.762 179.415 1.347 RESID 10 (A): CA 55.444 55.444 55.610 -0.166 RESID 10 (A): CB 17.737 17.737 18.192 -0.455 RESID 10 (A): H 7.776 7.776 7.756 0.020 RESID 11 (T): N 117.376 117.376 112.447 4.929 RESID 11 (T): HA 3.816 3.816 3.946 -0.130 RESID 11 (T): C 175.775 175.775 176.504 -0.729 RESID 11 (T): CA 66.509 66.509 65.605 0.904 RESID 11 (T): CB 68.588 68.588 68.780 -0.192 RESID 11 (T): H 8.180 8.180 7.724 0.456 RESID 12 (A): N 125.308 125.308 125.218 0.090 RESID 12 (A): HA 3.997 3.997 4.134 -0.137 RESID 12 (A): C 179.399 179.399 179.589 -0.190 RESID 12 (A): CA 56.076 56.076 55.666 0.410 RESID 12 (A): CB 19.244 19.244 18.367 0.877 RESID 12 (A): H 8.671 8.671 8.509 0.162 RESID 13 (K): N 116.977 116.977 117.680 -0.703 RESID 13 (K): C 179.646 179.646 178.693 0.953 RESID 13 (K): CA 58.921 58.921 59.890 -0.969 RESID 13 (K): CB 31.443 31.443 32.193 -0.750 RESID 13 (K): H 8.061 8.061 7.958 0.103 RESID 14 (D): N 121.988 121.988 120.310 1.678 RESID 14 (D): HA 4.353 4.353 4.370 -0.017 RESID 14 (D): C 179.446 179.446 178.475 0.971 RESID 14 (D): CA 57.509 57.509 56.852 0.657 RESID 14 (D): CB 40.001 40.001 40.340 -0.339 RESID 14 (D): H 7.669 7.669 7.609 0.060 RESID 15 (F): N 119.588 119.588 118.082 1.506 RESID 15 (F): HA 4.344 4.344 4.178 0.166 RESID 15 (F): C 178.373 178.373 177.963 0.410 RESID 15 (F): CA 62.237 62.237 61.875 0.362 RESID 15 (F): CB 37.496 37.496 38.799 -1.303 RESID 15 (F): H 7.913 7.913 8.272 -0.359 RESID 16 (D): N 121.705 121.705 119.732 1.973 RESID 16 (D): HA 3.995 3.995 4.437 -0.442 RESID 16 (D): C 180.071 180.071 179.017 1.054 RESID 16 (D): CA 58.149 58.149 57.647 0.502 RESID 16 (D): CB 41.487 41.487 40.868 0.619 RESID 16 (D): H 8.324 8.324 8.106 0.218 RESID 17 (K): N 118.825 118.825 119.647 -0.822 RESID 17 (K): HA 4.037 4.037 4.094 -0.057 RESID 17 (K): C 178.407 178.407 177.878 0.529 RESID 17 (K): CA 59.061 59.061 58.961 0.101 RESID 17 (K): CB 32.584 32.584 32.608 -0.024 RESID 17 (K): H 7.834 7.834 7.789 0.045 RESID 18 (V): N 110.562 110.562 117.023 -6.461 RESID 18 (V): HA 4.516 4.516 4.081 0.435 RESID 18 (V): C 176.144 176.144 176.469 -0.325 RESID 18 (V): CA 60.874 60.874 63.286 -2.412 RESID 18 (V): CB 31.160 31.160 32.160 -1.000 RESID 18 (V): H 7.185 7.185 7.514 -0.330 RESID 19 (G): N 109.272 109.272 107.179 2.093 RESID 19 (G): C 175.043 175.043 175.085 -0.042 RESID 19 (G): CA 45.831 45.831 45.538 0.293 RESID 19 (G): H 7.723 7.723 7.800 -0.077 RESID 20 (L): N 125.428 125.428 122.718 2.710 RESID 20 (L): HA 4.320 4.320 4.689 -0.369 RESID 20 (L): C 177.949 177.949 177.203 0.746 RESID 20 (L): CA 52.804 52.804 53.299 -0.495 RESID 20 (L): CB 39.917 39.917 38.954 0.963 RESID 20 (L): H 8.083 8.083 8.308 -0.225 RESID 21 (G): N 107.804 107.804 110.067 -2.263 RESID 21 (G): C 176.278 176.278 176.219 0.059 RESID 21 (G): CA 47.294 47.294 47.798 -0.504 RESID 21 (G): H 7.982 7.982 7.857 0.125 RESID 22 (I): N 121.319 121.319 122.158 -0.839 RESID 22 (I): HA 3.910 3.910 3.820 0.090 RESID 22 (I): C 176.604 176.604 177.660 -1.056 RESID 22 (I): CA 61.446 61.446 63.957 -2.511 RESID 22 (I): CB 35.566 35.566 37.551 -1.985 RESID 22 (I): H 8.478 8.478 8.017 0.461 RESID 23 (I): N 120.377 120.377 119.501 0.876 RESID 23 (I): HA 3.713 3.713 3.616 0.097 RESID 23 (I): C 178.581 178.581 178.015 0.566 RESID 23 (I): CA 64.246 64.246 63.320 0.926 RESID 23 (I): CB 36.199 36.199 35.898 0.301 RESID 23 (I): H 6.869 6.869 7.462 -0.593 RESID 24 (G): N 103.449 103.449 108.045 -4.596 RESID 24 (G): C 175.308 175.308 175.671 -0.363 RESID 24 (G): CA 47.943 47.943 47.126 0.817 RESID 24 (G): H 7.488 7.488 7.805 -0.317 RESID 25 (Y): N 124.685 124.685 124.183 0.502 RESID 25 (Y): HA 3.666 3.666 3.779 -0.113 RESID 25 (Y): C 176.208 176.208 177.098 -0.890 RESID 25 (Y): CA 61.371 61.371 60.620 0.751 RESID 25 (Y): CB 38.267 38.267 38.389 -0.122 RESID 25 (Y): H 7.931 7.931 8.050 -0.119 RESID 26 (Y): N 117.001 117.001 119.901 -2.900 RESID 26 (Y): HA 3.941 3.941 3.948 -0.007 RESID 26 (Y): C 178.753 178.753 177.430 1.323 RESID 26 (Y): CA 64.260 64.260 62.005 2.255 RESID 26 (Y): CB 37.521 37.521 38.678 -1.157 RESID 26 (Y): H 7.693 7.693 7.940 -0.247 RESID 27 (L): N 118.657 118.657 117.109 1.548 RESID 27 (L): HA 4.311 4.311 3.957 0.354 RESID 27 (L): CA 58.297 58.297 57.939 0.358 RESID 27 (L): CB 42.723 42.723 40.816 1.907 RESID 27 (L): H 8.339 8.339 7.846 0.493 RESID 28 (Q): N 118.593 118.593 118.739 -0.146 RESID 28 (Q): HA 3.651 3.651 3.808 -0.157 RESID 28 (Q): C 177.282 177.282 178.492 -1.210 RESID 28 (Q): CA 58.829 58.829 58.999 -0.170 RESID 28 (Q): CB 29.648 29.648 28.462 1.186 RESID 28 (Q): H 7.970 7.970 7.500 0.470 RESID 29 (L): N 122.111 122.111 119.519 2.592 RESID 29 (L): HA 3.944 3.944 3.713 0.231 RESID 29 (L): CA 58.666 58.666 57.521 1.145 RESID 29 (L): CB 42.008 42.008 41.221 0.787 RESID 29 (L): H 7.979 7.979 7.279 0.700 RESID 30 (Y): N 119.283 119.283 120.195 -0.912 RESID 30 (Y): C 175.775 175.775 177.222 -1.447 RESID 30 (Y): CA 59.094 59.094 60.687 -1.593 RESID 30 (Y): CB 39.073 39.073 38.273 0.800 RESID 30 (Y): H 8.093 8.093 7.572 0.521 RESID 31 (A): N 121.327 121.327 122.604 -1.277 RESID 31 (A): HA 3.368 3.368 3.812 -0.444 RESID 31 (A): C 178.955 178.955 178.756 0.199 RESID 31 (A): CA 55.547 55.547 55.356 0.191 RESID 31 (A): CB 17.963 17.963 18.120 -0.157 RESID 31 (A): H 8.394 8.394 8.283 0.111 RESID 32 (V): N 116.757 116.757 118.377 -1.620 RESID 32 (V): HA 3.260 3.260 3.473 -0.213 RESID 32 (V): CA 67.662 67.662 66.076 1.586 RESID 32 (V): CB 30.971 30.971 31.682 -0.711 RESID 32 (V): H 8.020 8.020 7.594 0.426 RESID 33 (E): N 118.775 118.775 119.780 -1.005 RESID 33 (E): HA 3.989 3.989 3.827 0.162 RESID 33 (E): C 179.746 179.746 178.881 0.865 RESID 33 (E): CA 60.003 60.003 59.334 0.668 RESID 33 (E): H 7.358 7.358 7.614 -0.256 RESID 34 (L): N 120.632 120.632 120.801 -0.169 RESID 34 (L): HA 3.649 3.649 3.798 -0.149 RESID 34 (L): C 180.336 180.336 178.012 2.324 RESID 34 (L): CA 57.675 57.675 57.733 -0.058 RESID 34 (L): CB 41.588 41.588 41.728 -0.140 RESID 34 (L): H 8.390 8.390 7.732 0.658 RESID 35 (I): N 121.240 121.240 118.550 2.690 RESID 35 (I): HA 3.542 3.542 3.794 -0.252 RESID 35 (I): C 178.604 178.604 178.957 -0.353 RESID 35 (I): CA 65.547 65.547 64.981 0.565 RESID 35 (I): CB 38.731 38.731 37.916 0.815 RESID 35 (I): H 8.129 8.129 7.480 0.649 RESID 36 (L): N 115.637 115.637 118.930 -3.293 RESID 36 (L): HA 4.008 4.008 4.028 -0.020 RESID 36 (L): C 178.001 178.001 178.064 -0.063 RESID 36 (L): CA 56.076 56.076 57.253 -1.177 RESID 36 (L): CB 39.934 39.934 41.364 -1.430 RESID 36 (L): H 8.416 8.416 7.824 0.592 RESID 37 (S): N 114.106 114.106 110.722 3.384 RESID 37 (S): HA 3.991 3.991 4.363 -0.372 RESID 37 (S): C 173.997 173.997 174.019 -0.022 RESID 37 (S): CA 60.311 60.311 58.872 1.439 RESID 37 (S): CB 63.746 63.746 63.597 0.149 RESID 37 (S): H 7.517 7.517 7.803 -0.286 RESID 38 (E): N 123.003 123.003 121.738 1.265 RESID 38 (E): HA 4.369 4.369 4.337 0.032 RESID 38 (E): C 175.780 175.780 175.603 0.177 RESID 38 (E): CA 55.365 55.365 55.434 -0.069 RESID 38 (E): CB 30.293 30.293 30.953 -0.660 RESID 38 (E): H 7.151 7.151 7.395 -0.244 RESID 39 (E): N 126.166 126.166 122.897 3.269 RESID 39 (E): HA 4.009 4.009 4.155 -0.146 RESID 39 (E): C 176.652 176.652 175.780 0.872 RESID 39 (E): CA 58.198 58.198 56.528 1.670 RESID 39 (E): CB 30.035 30.035 30.293 -0.258 RESID 39 (E): H 8.587 8.587 8.475 0.112 RESID 40 (D): N 120.047 120.047 121.767 -1.720 RESID 40 (D): HA 4.550 4.550 4.459 0.091 RESID 40 (D): C 175.035 175.035 175.925 -0.890 RESID 40 (D): CA 53.368 53.368 55.130 -1.762 RESID 40 (D): CB 40.023 40.023 40.669 -0.646 RESID 40 (D): H 8.504 8.504 8.535 -0.031 RESID 41 (R): N 120.671 120.671 122.623 -1.952 RESID 41 (R): HA 4.389 4.389 4.603 -0.214 RESID 41 (R): C 175.755 175.755 175.892 -0.137 RESID 41 (R): CA 55.008 55.008 54.641 0.367 RESID 41 (R): CB 31.549 31.549 32.593 -1.044 RESID 41 (R): H 7.672 7.672 8.369 -0.697 RESID 42 (S): N 120.330 120.330 115.926 4.404 RESID 42 (S): HA 3.837 3.837 4.399 -0.562 RESID 42 (S): CA 57.326 57.326 57.948 -0.622 RESID 42 (S): CB 65.762 65.762 64.188 1.574 RESID 42 (S): H 8.544 8.544 8.257 0.287 RESID 43 (Q): HA 3.989 3.989 3.972 0.017 RESID 43 (Q): C 178.907 178.907 177.860 1.047 RESID 43 (Q): CA 59.370 59.370 58.585 0.785 RESID 43 (Q): CB 27.963 27.963 28.489 -0.527 RESID 44 (E): N 120.328 120.328 120.145 0.183 RESID 44 (E): HA 4.013 4.013 3.922 0.091 RESID 44 (E): C 179.824 179.824 178.231 1.593 RESID 44 (E): CA 60.045 60.045 59.267 0.778 RESID 44 (E): CB 28.648 28.648 29.440 -0.792 RESID 44 (E): H 8.938 8.938 7.713 1.225 RESID 45 (M): N 121.030 121.030 117.563 3.467 RESID 45 (M): HA 4.412 4.412 4.187 0.225 RESID 45 (M): C 180.357 180.357 177.852 2.505 RESID 45 (M): CA 57.209 57.209 59.048 -1.839 RESID 45 (M): CB 32.436 32.436 32.688 -0.252 RESID 45 (M): H 7.756 7.756 7.833 -0.077 RESID 46 (T): N 120.008 120.008 113.408 6.600 RESID 46 (T): HA 4.071 4.071 3.963 0.108 RESID 46 (T): CA 67.096 67.096 65.615 1.481 RESID 46 (T): CB 68.954 68.954 68.570 0.383 RESID 46 (T): H 8.187 8.187 7.739 0.448 RESID 47 (A): HA 4.109 4.109 4.108 0.001 RESID 47 (A): C 180.118 180.118 179.352 0.766 RESID 47 (A): CA 55.339 55.339 54.836 0.503 RESID 47 (A): CB 17.832 17.832 18.381 -0.549 RESID 47 (A): H 8.238 8.238 7.741 0.497 RESID 48 (L): N 122.093 122.093 119.240 2.853 RESID 48 (L): HA 4.263 4.263 4.022 0.241 RESID 48 (L): C 179.103 179.103 179.319 -0.216 RESID 48 (L): CA 57.740 57.740 57.466 0.274 RESID 48 (L): CB 40.796 40.796 41.466 -0.670 RESID 48 (L): H 7.778 7.778 7.683 0.095 RESID 49 (A): N 120.130 120.130 121.764 -1.634 RESID 49 (A): HA 3.721 3.721 3.945 -0.224 RESID 49 (A): C 178.676 178.676 179.400 -0.724 RESID 49 (A): CA 55.721 55.721 55.391 0.330 RESID 49 (A): CB 17.827 17.827 18.019 -0.192 RESID 49 (A): H 8.432 8.432 8.060 0.372 RESID 50 (T): N 113.333 113.333 115.514 -2.181 RESID 50 (T): HA 3.895 3.895 3.821 0.074 RESID 50 (T): C 174.948 174.948 176.498 -1.550 RESID 50 (T): CA 67.334 67.334 67.923 -0.589 RESID 50 (T): CB 68.864 68.864 68.648 0.216 RESID 50 (T): H 7.857 7.857 7.765 0.092 RESID 51 (E): N 122.698 122.698 122.148 0.550 RESID 51 (E): HA 4.068 4.068 4.020 0.048 RESID 51 (E): C 179.997 179.997 178.620 1.377 RESID 51 (E): CA 59.433 59.433 59.266 0.167 RESID 51 (E): CB 29.517 29.517 29.752 -0.235 RESID 51 (E): H 7.817 7.817 7.587 0.230 RESID 52 (L): N 121.100 121.100 121.322 -0.222 RESID 52 (L): HA 4.129 4.129 4.064 0.065 RESID 52 (L): CA 57.889 57.889 57.741 0.148 RESID 52 (L): CB 41.947 41.947 41.755 0.191 RESID 52 (L): H 8.628 8.628 7.961 0.667 RESID 53 (L): N 119.935 119.935 119.967 -0.032 RESID 53 (L): C 179.671 179.671 178.353 1.318 RESID 53 (L): H 8.303 8.303 7.978 0.325 RESID 54 (D): N 120.339 120.339 118.664 1.675 RESID 54 (D): C 179.106 179.106 178.494 0.612 RESID 54 (D): H 7.901 7.901 7.842 0.059 RESID 55 (T): N 120.237 120.237 116.833 3.404 RESID 55 (T): HA 3.696 3.696 4.008 -0.312 RESID 55 (T): CA 67.340 67.340 67.272 0.068 RESID 55 (T): CB 68.151 68.151 68.737 -0.586 RESID 55 (T): H 8.262 8.262 7.667 0.595 RESID 56 (I): N 123.953 123.953 122.248 1.705 RESID 56 (I): HA 3.843 3.843 3.727 0.116 RESID 56 (I): CA 65.894 65.894 65.773 0.121 RESID 56 (I): CB 38.133 38.133 37.696 0.437 RESID 56 (I): H 8.930 8.930 7.771 1.159 RESID 57 (E): CB 29.581 29.581 29.420 0.161 RESID 58 (A): HA 4.031 4.031 4.154 -0.123 RESID 58 (A): C 179.875 179.875 179.462 0.413 RESID 58 (A): CA 55.266 55.266 54.835 0.431 RESID 58 (A): CB 17.985 17.985 18.378 -0.393 RESID 58 (A): H 7.764 7.764 8.386 -0.622 RESID 59 (F): N 121.988 121.988 120.146 1.842 RESID 59 (F): HA 4.226 4.226 4.197 0.029 RESID 59 (F): CA 61.439 61.439 61.201 0.238 RESID 59 (F): CB 39.363 39.363 39.326 0.037 RESID 59 (F): H 8.159 8.159 8.658 -0.499 RESID 60 (K): HA 3.541 3.541 3.813 -0.272 RESID 60 (K): C 179.438 179.438 178.979 0.459 RESID 60 (K): CA 60.136 60.136 59.525 0.611 RESID 60 (K): CB 32.058 32.058 32.416 -0.358 RESID 61 (K): N 119.262 119.262 118.174 1.088 RESID 61 (K): HA 3.945 3.945 4.187 -0.242 RESID 61 (K): C 178.730 178.730 178.475 0.255 RESID 61 (K): CA 59.042 59.042 57.580 1.462 RESID 61 (K): CB 32.642 32.642 32.089 0.553 RESID 61 (K): H 7.832 7.832 8.033 -0.201 RESID 62 (E): N 120.790 120.790 120.589 0.201 RESID 62 (E): HA 3.935 3.935 3.999 -0.064 RESID 62 (E): C 178.424 178.424 178.117 0.307 RESID 62 (E): CA 58.714 58.714 59.017 -0.303 RESID 62 (E): CB 29.230 29.230 29.263 -0.033 RESID 62 (E): H 7.982 7.982 8.129 -0.147 RESID 63 (I): N 118.463 118.463 116.582 1.881 RESID 63 (I): HA 3.689 3.689 3.784 -0.095 RESID 63 (I): C 177.555 177.555 177.243 0.312 RESID 63 (I): CA 61.499 61.499 63.047 -1.548 RESID 63 (I): CB 36.524 36.524 38.553 -2.029 RESID 63 (I): H 7.732 7.732 7.319 0.413 RESID 64 (G): N 107.973 107.973 107.187 0.786 RESID 64 (G): C 175.271 175.271 175.064 0.207 RESID 64 (G): CA 45.902 45.902 46.154 -0.252 RESID 64 (G): H 7.661 7.661 7.864 -0.203 RESID 65 (G): N 108.464 108.464 107.203 1.261 RESID 65 (G): C 174.800 174.800 175.439 -0.639 RESID 65 (G): CA 45.646 45.646 45.280 0.366 RESID 65 (G): H 7.808 7.808 7.982 -0.174 RESID 66 (E): N 121.162 121.162 121.485 -0.323 RESID 66 (E): HA 4.105 4.105 4.063 0.042 RESID 66 (E): C 177.230 177.230 178.754 -1.524 RESID 66 (E): CA 57.224 57.224 59.313 -2.089 RESID 66 (E): CB 29.992 29.992 29.652 0.340 RESID 66 (E): H 8.203 8.203 7.754 0.449 RESID 67 (S): N 116.468 116.468 115.971 0.497 RESID 67 (S): HA 4.249 4.249 4.256 -0.007 RESID 67 (S): C 174.640 174.640 176.741 -2.101 RESID 67 (S): CA 58.930 58.930 61.484 -2.554 RESID 67 (S): CB 63.912 63.912 62.676 1.236 RESID 67 (S): H 8.206 8.206 8.342 -0.136 RESID 68 (E): N 122.400 122.400 120.631 1.769 RESID 68 (E): HA 4.153 4.153 4.056 0.097 RESID 68 (E): C 176.349 176.349 177.258 -0.909 RESID 68 (E): CA 56.823 56.823 58.409 -1.586 RESID 68 (E): CB 29.981 29.981 29.190 0.791 RESID 68 (E): H 8.168 8.168 8.515 -0.347 RESID 69 (A): N 124.342 124.342 120.220 4.122 RESID 69 (A): HA 4.188 4.188 4.022 0.166 RESID 69 (A): C 178.027 178.027 178.201 -0.174 RESID 69 (A): CA 52.558 52.558 53.873 -1.315 RESID 69 (A): CB 19.492 19.492 18.924 0.568 RESID 69 (A): H 7.939 7.939 7.402 0.537 RESID 70 (E): N 121.059 121.059 117.919 3.140 RESID 70 (E): HA 4.114 4.114 4.456 -0.342 RESID 70 (E): C 176.519 176.519 175.318 1.201 RESID 70 (E): CA 57.304 57.304 55.247 2.057 RESID 70 (E): CB 29.827 29.827 30.648 -0.821 RESID 70 (E): H 8.430 8.430 7.563 0.867 RESID 71 (D): N 120.274 120.274 123.017 -2.743 RESID 71 (D): HA 4.532 4.532 4.340 0.192 RESID 71 (D): C 176.369 176.369 176.965 -0.596 RESID 71 (D): CA 54.251 54.251 55.261 -1.010 RESID 71 (D): CB 40.840 40.840 39.628 1.212 RESID 71 (D): H 8.305 8.305 9.038 -0.733 RESID 72 (S): N 116.165 116.165 114.028 2.137 RESID 72 (S): HA 4.241 4.241 4.071 0.170 RESID 72 (S): C 174.567 174.567 175.954 -1.387 RESID 72 (S): CA 59.031 59.031 61.621 -2.590 RESID 72 (S): CB 64.040 64.040 62.999 1.041 RESID 72 (S): H 7.964 7.964 8.195 -0.231 RESID 73 (D): N 122.440 122.440 122.148 0.292 RESID 73 (D): HA 4.534 4.534 4.365 0.169 RESID 73 (D): C 176.882 176.882 178.496 -1.614 RESID 73 (D): CA 54.443 54.443 57.029 -2.586 RESID 73 (D): CB 41.336 41.336 40.436 0.900 RESID 73 (D): H 8.392 8.392 8.631 -0.239 RESID 74 (K): N 123.270 123.270 119.399 3.871 RESID 74 (K): HA 4.093 4.093 4.042 0.051 RESID 74 (K): C 177.608 177.608 178.763 -1.155 RESID 74 (K): CA 57.465 57.465 59.556 -2.091 RESID 74 (K): CB 32.146 32.146 32.450 -0.304 RESID 74 (K): H 8.317 8.317 7.669 0.648 RESID 75 (S): N 116.557 116.557 116.296 0.261 RESID 75 (S): HA 4.197 4.197 4.192 0.005 RESID 75 (S): C 175.988 175.988 176.935 -0.947 RESID 75 (S): CA 60.434 60.434 62.441 -2.007 RESID 75 (S): CB 63.172 63.172 63.065 0.107 RESID 75 (S): H 8.387 8.387 8.100 0.287 RESID 76 (L): N 123.910 123.910 121.894 2.016 RESID 76 (L): HA 4.170 4.170 4.032 0.138 RESID 76 (L): C 178.083 178.083 178.986 -0.903 RESID 76 (L): CA 56.492 56.492 57.921 -1.429 RESID 76 (L): CB 41.697 41.697 41.764 -0.067 RESID 76 (L): H 8.059 8.059 8.418 -0.359 RESID 77 (H): N 120.620 120.620 119.396 1.224 RESID 77 (H): HA 4.288 4.288 4.393 -0.105 RESID 77 (H): C 177.667 177.667 177.948 -0.281 RESID 77 (H): CA 58.422 58.422 59.672 -1.250 RESID 77 (H): CB 30.264 30.264 29.873 0.391 RESID 77 (H): H 7.936 7.936 8.210 -0.274 RESID 78 (V): N 121.774 121.774 119.639 2.135 RESID 78 (V): HA 3.677 3.677 3.560 0.117 RESID 78 (V): CA 65.606 65.606 66.971 -1.365 RESID 78 (V): CB 31.864 31.864 31.611 0.253 RESID 78 (V): H 7.916 7.916 8.290 -0.374 RESID 79 (M): N 119.660 119.660 118.063 1.597 RESID 79 (M): HA 3.925 3.925 4.093 -0.168 RESID 79 (M): C 177.077 177.077 178.516 -1.439 RESID 79 (M): CA 58.862 58.862 57.813 1.048 RESID 79 (M): CB 32.852 32.852 31.193 1.659 RESID 79 (M): H 8.149 8.149 8.467 -0.318 RESID 80 (N): N 117.337 117.337 118.266 -0.929 RESID 80 (N): HA 4.138 4.138 4.800 -0.662 RESID 80 (N): C 178.133 178.133 178.525 -0.392 RESID 80 (N): CA 57.039 57.039 56.249 0.790 RESID 80 (N): CB 38.996 38.996 37.797 1.200 RESID 80 (N): H 8.202 8.202 8.629 -0.427 RESID 81 (T): N 115.517 115.517 118.836 -3.319 RESID 81 (T): HA 3.896 3.896 4.047 -0.151 RESID 81 (T): C 175.186 175.186 176.150 -0.964 RESID 81 (T): CA 66.221 66.221 66.265 -0.044 RESID 81 (T): CB 69.087 69.087 68.325 0.762 RESID 81 (T): H 7.944 7.944 7.906 0.038 RESID 82 (L): N 119.074 119.074 120.085 -1.011 RESID 82 (L): HA 3.981 3.981 4.043 -0.062 RESID 82 (L): C 177.583 177.583 178.113 -0.530 RESID 82 (L): CA 56.540 56.540 57.214 -0.674 RESID 82 (L): CB 41.793 41.793 41.667 0.126 RESID 82 (L): H 7.547 7.547 7.522 0.025 RESID 83 (I): N 118.085 118.085 116.028 2.057 RESID 83 (I): HA 3.843 3.843 3.469 0.374 RESID 83 (I): C 176.413 176.413 177.274 -0.861 RESID 83 (I): CA 62.727 62.727 63.656 -0.929 RESID 83 (I): CB 37.698 37.698 38.144 -0.446 RESID 83 (I): H 7.409 7.409 7.520 -0.111 RESID 84 (H): N 116.152 116.152 115.746 0.406 RESID 84 (H): HA 4.595 4.595 4.309 0.286 RESID 84 (H): C 175.707 175.707 175.580 0.127 RESID 84 (H): CA 58.628 58.628 58.624 0.004 RESID 84 (H): CB 31.403 31.403 30.497 0.906 RESID 84 (H): H 7.194 7.194 7.978 -0.784 RESID 85 (D): N 122.322 122.322 119.105 3.217 RESID 85 (D): HA 4.534 4.534 4.744 -0.210 RESID 85 (D): C 175.580 175.580 176.494 -0.914 RESID 85 (D): CA 53.345 53.345 53.205 0.140 RESID 85 (D): CB 41.118 41.118 41.411 -0.293 RESID 85 (D): H 8.505 8.505 7.754 0.751 RESID 86 (Q): N 122.783 122.783 127.243 -4.460 RESID 86 (Q): HA 3.963 3.963 4.064 -0.101 RESID 86 (Q): C 178.581 178.581 177.866 0.715 RESID 86 (Q): CA 57.954 57.954 59.221 -1.267 RESID 86 (Q): CB 28.894 28.894 29.228 -0.334 RESID 86 (Q): H 8.803 8.803 8.798 0.005 RESID 87 (E): N 121.794 121.794 119.570 2.224 RESID 87 (E): HA 4.013 4.013 3.958 0.055 RESID 87 (E): C 178.290 178.290 178.856 -0.566 RESID 87 (E): CA 59.038 59.038 59.814 -0.776 RESID 87 (E): CB 28.980 28.980 29.216 -0.236 RESID 87 (E): H 8.072 8.072 8.313 -0.241 RESID 88 (K): N 119.345 119.345 118.268 1.077 RESID 88 (K): HA 3.755 3.755 4.081 -0.326 RESID 88 (K): C 180.040 180.040 178.789 1.251 RESID 88 (K): CA 59.411 59.411 58.785 0.626 RESID 88 (K): CB 32.007 32.007 31.713 0.294 RESID 88 (K): H 7.588 7.588 7.736 -0.148 RESID 89 (A): N 123.933 123.933 122.220 1.713 RESID 89 (A): HA 3.739 3.739 4.176 -0.437 RESID 89 (A): C 177.457 177.457 179.578 -2.121 RESID 89 (A): CA 55.970 55.970 55.143 0.827 RESID 89 (A): CB 18.656 18.656 18.188 0.468 RESID 89 (A): H 8.500 8.500 7.630 0.870 RESID 90 (K): N 119.244 119.244 120.085 -0.841 RESID 90 (K): HA 4.044 4.044 3.905 0.139 RESID 90 (K): C 177.774 177.774 178.504 -0.730 RESID 90 (K): CA 59.078 59.078 59.526 -0.448 RESID 90 (K): CB 30.241 30.241 32.317 -2.076 RESID 90 (K): H 6.845 6.845 8.130 -1.285 RESID 91 (I): N 117.718 117.718 118.475 -0.757 RESID 91 (I): HA 3.398 3.398 3.766 -0.368 RESID 91 (I): C 177.670 177.670 176.987 0.683 RESID 91 (I): CA 63.998 63.998 63.223 0.775 RESID 91 (I): CB 37.801 37.801 36.714 1.087 RESID 91 (I): H 7.293 7.293 7.659 -0.366 RESID 92 (Y): N 121.868 121.868 122.880 -1.012 RESID 92 (Y): HA 4.123 4.123 4.045 0.078 RESID 92 (Y): C 178.781 178.781 177.743 1.038 RESID 92 (Y): CA 61.642 61.642 62.710 -1.068 RESID 92 (Y): CB 39.221 39.221 38.560 0.661 RESID 92 (Y): H 8.016 8.016 7.989 0.027 RESID 93 (M): N 118.984 118.984 117.531 1.453 RESID 93 (M): HA 3.952 3.952 4.021 -0.069 RESID 93 (M): C 179.925 179.925 178.218 1.707 RESID 93 (M): CA 57.589 57.589 59.160 -1.571 RESID 93 (M): CB 30.752 30.752 32.533 -1.781 RESID 93 (M): H 8.464 8.464 8.763 -0.299 RESID 94 (L): N 125.441 125.441 121.927 3.514 RESID 94 (L): HA 3.870 3.870 4.022 -0.152 RESID 94 (L): C 177.937 177.937 178.664 -0.727 RESID 94 (L): CA 58.761 58.761 58.075 0.686 RESID 94 (L): CB 41.762 41.762 41.553 0.208 RESID 94 (L): H 8.927 8.927 7.955 0.972 RESID 95 (N): N 119.066 119.066 117.619 1.447 RESID 95 (N): HA 4.262 4.262 4.376 -0.114 RESID 95 (N): CA 56.273 56.273 56.029 0.244 RESID 95 (N): CB 37.605 37.605 38.091 -0.486 RESID 95 (N): H 8.691 8.691 8.317 0.374 RESID 96 (F): HA 4.665 4.665 4.358 0.307 RESID 96 (F): CA 62.071 62.071 61.324 0.747 RESID 96 (F): H 8.317 8.317 8.110 0.207 RESID 97 (T): N 118.178 118.178 115.092 3.086 RESID 97 (T): HA 3.338 3.338 3.961 -0.623 RESID 97 (T): C 176.074 176.074 176.758 -0.684 RESID 97 (T): CA 67.986 67.986 66.313 1.673 RESID 97 (T): H 8.214 8.214 8.721 -0.507 RESID 98 (M): N 120.097 120.097 122.920 -2.823 RESID 98 (M): HA 4.403 4.403 4.005 0.398 RESID 98 (M): C 178.696 178.696 177.727 0.969 RESID 98 (M): CA 57.029 57.029 59.672 -2.643 RESID 98 (M): CB 29.898 29.898 32.525 -2.627 RESID 98 (M): H 8.885 8.885 8.277 0.608 RESID 99 (S): N 114.959 114.959 115.762 -0.803 RESID 99 (S): HA 4.199 4.199 4.125 0.074 RESID 99 (S): C 176.565 176.565 176.716 -0.151 RESID 99 (S): CA 61.965 61.965 61.021 0.944 RESID 99 (S): CB 62.565 62.565 63.363 -0.798 RESID 99 (S): H 7.515 7.515 8.134 -0.619 RESID 100 (L): N 125.380 125.380 123.767 1.613 RESID 100 (L): HA 3.776 3.776 3.810 -0.034 RESID 100 (L): C 177.689 177.689 177.933 -0.244 RESID 100 (L): CA 58.057 58.057 57.592 0.465 RESID 100 (L): CB 41.550 41.550 41.392 0.158 RESID 100 (L): H 7.400 7.400 8.385 -0.985 RESID 101 (Y): N 120.597 120.597 119.614 0.983 RESID 101 (Y): HA 4.116 4.116 4.015 0.101 RESID 101 (Y): C 176.825 176.825 177.358 -0.533 RESID 101 (Y): CA 61.888 61.888 61.873 0.015 RESID 101 (Y): CB 38.993 38.993 38.273 0.720 RESID 101 (Y): H 8.880 8.880 8.655 0.225 RESID 102 (N): N 116.869 116.869 116.753 0.116 RESID 102 (N): HA 4.166 4.166 4.206 -0.040 RESID 102 (N): C 179.089 179.089 177.510 1.579 RESID 102 (N): CA 56.212 56.212 56.068 0.144 RESID 102 (N): CB 37.734 37.734 38.016 -0.282 RESID 102 (N): H 8.543 8.543 7.832 0.711 RESID 103 (E): N 121.259 121.259 120.218 1.041 RESID 103 (E): HA 3.986 3.986 3.948 0.038 RESID 103 (E): C 179.968 179.968 178.848 1.120 RESID 103 (E): CA 59.517 59.517 59.263 0.254 RESID 103 (E): CB 29.550 29.550 29.400 0.150 RESID 103 (E): H 7.872 7.872 7.814 0.058 RESID 104 (K): N 120.268 120.268 119.430 0.838 RESID 104 (K): HA 4.046 4.046 4.138 -0.092 RESID 104 (K): C 178.355 178.355 178.889 -0.534 RESID 104 (K): CA 56.735 56.735 59.171 -2.436 RESID 104 (K): CB 29.113 29.113 32.220 -3.107 RESID 104 (K): H 8.384 8.384 7.410 0.974 RESID 105 (L): N 121.622 121.622 119.237 2.385 RESID 105 (L): HA 3.741 3.741 3.675 0.066 RESID 105 (L): C 180.552 180.552 178.566 1.986 RESID 105 (L): CA 58.172 58.172 58.152 0.020 RESID 105 (L): CB 41.030 41.030 41.254 -0.224 RESID 105 (L): H 8.400 8.400 7.559 0.841 RESID 106 (K): N 119.498 119.498 118.487 1.011 RESID 106 (K): HA 3.914 3.914 3.809 0.105 RESID 106 (K): C 178.419 178.419 179.033 -0.614 RESID 106 (K): CA 59.383 59.383 59.816 -0.433 RESID 106 (K): CB 31.808 31.808 31.964 -0.156 RESID 106 (K): H 7.067 7.067 7.616 -0.549 RESID 107 (Q): N 121.405 121.405 118.410 2.995 RESID 107 (Q): HA 3.851 3.851 3.892 -0.041 RESID 107 (Q): C 177.935 177.935 178.720 -0.785 RESID 107 (Q): CA 58.481 58.481 58.814 -0.333 RESID 107 (Q): CB 26.798 26.798 28.537 -1.739 RESID 107 (Q): H 7.460 7.460 7.592 -0.132 RESID 108 (L): N 119.561 119.561 119.201 0.360 RESID 108 (L): HA 3.801 3.801 3.875 -0.074 RESID 108 (L): C 179.195 179.195 178.569 0.626 RESID 108 (L): CA 58.393 58.393 57.503 0.890 RESID 108 (L): CB 41.266 41.266 41.561 -0.295 RESID 108 (L): H 8.208 8.208 7.778 0.430 RESID 109 (K): N 118.535 118.535 117.444 1.091 RESID 109 (K): HA 4.252 4.252 4.262 -0.010 RESID 109 (K): C 177.726 177.726 177.943 -0.217 RESID 109 (K): CA 58.730 58.730 58.862 -0.132 RESID 109 (K): CB 32.410 32.410 32.912 -0.502 RESID 109 (K): H 7.168 7.168 7.502 -0.334 RESID 110 (D): N 117.463 117.463 116.286 1.177 RESID 110 (D): HA 4.605 4.605 4.692 -0.087 RESID 110 (D): C 177.360 177.360 176.491 0.869 RESID 110 (D): CA 55.896 55.896 54.432 1.464 RESID 110 (D): CB 42.577 42.577 42.124 0.452 RESID 110 (D): H 7.861 7.861 8.262 -0.401 RESID 111 (G): N 113.059 113.059 108.956 4.103 RESID 111 (G): CA 42.052 42.052 43.050 -0.998 RESID 111 (G): H 8.479 8.479 7.657 0.822 RESID 112 (P): HA 4.463 4.463 4.047 0.416 RESID 112 (P): C 175.090 175.090 175.627 -0.537 RESID 112 (P): CA 61.364 61.364 62.169 -0.805 RESID 112 (P): CB 34.850 34.850 32.701 2.149 RESID 113 (W): N 123.164 123.164 121.587 1.577 RESID 113 (W): HA 4.710 4.710 4.761 -0.051 RESID 113 (W): C 174.605 174.605 175.367 -0.762 RESID 113 (W): CA 57.905 57.905 57.117 0.787 RESID 113 (W): CB 27.293 27.293 30.406 -3.113 RESID 113 (W): H 8.687 8.687 8.380 0.307 RESID 114 (D): N 121.356 121.356 122.561 -1.205 RESID 114 (D): HA 4.861 4.861 4.924 -0.063 RESID 114 (D): CA 52.249 52.249 52.163 0.086 RESID 114 (D): CB 43.141 43.141 44.251 -1.110 RESID 114 (D): H 6.985 6.985 8.259 -1.274 RESID 115 (V): N 118.649 118.649 119.248 -0.599 RESID 115 (V): HA 3.842 3.842 3.838 0.004 RESID 115 (V): C 177.739 177.739 177.405 0.334 RESID 115 (V): CA 65.569 65.569 65.521 0.048 RESID 115 (V): CB 31.677 31.677 32.150 -0.473 RESID 115 (V): H 8.206 8.206 8.426 -0.220 RESID 116 (M): N 120.401 120.401 118.172 2.229 RESID 116 (M): HA 4.303 4.303 4.186 0.117 RESID 116 (M): C 179.269 179.269 178.280 0.989 RESID 116 (M): CA 57.634 57.634 58.885 -1.251 RESID 116 (M): CB 30.414 30.414 32.027 -1.613 RESID 116 (M): H 7.642 7.642 8.157 -0.515 RESID 117 (L): N 125.503 125.503 119.500 6.003 RESID 117 (L): HA 4.245 4.245 3.935 0.310 RESID 117 (L): C 178.445 178.445 179.055 -0.610 RESID 117 (L): CA 58.200 58.200 57.676 0.524 RESID 117 (L): CB 40.089 40.089 41.087 -0.998 RESID 117 (L): H 8.157 8.157 7.630 0.527 RESID 118 (K): N 119.052 119.052 119.425 -0.373 RESID 118 (K): HA 3.805 3.805 3.972 -0.167 RESID 118 (K): C 178.251 178.251 179.329 -1.078 RESID 118 (K): CA 60.526 60.526 60.007 0.519 RESID 118 (K): CB 32.128 32.128 32.106 0.022 RESID 118 (K): H 7.400 7.400 7.515 -0.115 RESID 119 (R): N 117.999 117.999 119.044 -1.045 RESID 119 (R): HA 4.220 4.220 4.314 -0.094 RESID 119 (R): C 180.441 180.441 178.781 1.660 RESID 119 (R): CA 59.817 59.817 59.523 0.294 RESID 119 (R): CB 30.085 30.085 30.077 0.008 RESID 119 (R): H 8.265 8.265 7.875 0.390 RESID 120 (S): N 118.073 118.073 115.956 2.117 RESID 120 (S): HA 4.182 4.182 4.297 -0.115 RESID 120 (S): C 176.215 176.215 176.721 -0.506 RESID 120 (S): CA 62.817 62.817 61.674 1.143 RESID 120 (S): CB 63.550 63.550 62.942 0.608 RESID 120 (S): H 8.633 8.633 7.803 0.830 RESID 121 (L): N 125.029 125.029 121.829 3.200 RESID 121 (L): HA 4.219 4.219 4.033 0.186 RESID 121 (L): C 179.679 179.679 178.715 0.964 RESID 121 (L): CA 58.849 58.849 58.140 0.709 RESID 121 (L): CB 40.774 40.774 41.422 -0.648 RESID 121 (L): H 8.313 8.313 7.921 0.392 RESID 122 (W): N 120.217 120.217 119.370 0.847 RESID 122 (W): HA 4.340 4.340 4.342 -0.002 RESID 122 (W): C 177.527 177.527 179.122 -1.595 RESID 122 (W): CA 61.758 61.758 60.422 1.336 RESID 122 (W): CB 29.648 29.648 29.375 0.273 RESID 122 (W): H 7.928 7.928 7.991 -0.063 RESID 123 (C): N 119.669 119.669 118.785 0.884 RESID 123 (C): HA 4.207 4.207 4.106 0.101 RESID 123 (C): C 177.057 177.057 176.784 0.273 RESID 123 (C): CA 62.600 62.600 61.845 0.755 RESID 123 (C): CB 25.899 25.899 26.634 -0.736 RESID 123 (C): H 8.273 8.273 8.447 -0.174 RESID 124 (C): N 116.898 116.898 121.588 -4.690 RESID 124 (C): HA 3.848 3.848 4.139 -0.291 RESID 124 (C): C 175.759 175.759 177.318 -1.559 RESID 124 (C): CA 65.653 65.653 65.239 0.414 RESID 124 (C): CB 27.517 27.517 27.679 -0.162 RESID 124 (C): H 8.122 8.122 8.596 -0.474 RESID 125 (I): N 120.498 120.498 120.215 0.283 RESID 125 (I): HA 3.588 3.588 3.680 -0.092 RESID 125 (I): C 179.337 179.337 177.590 1.747 RESID 125 (I): CA 67.594 67.594 66.019 1.575 RESID 125 (I): CB 37.679 37.679 37.501 0.178 RESID 125 (I): H 8.092 8.092 8.596 -0.504 RESID 126 (D): N 125.084 125.084 120.112 4.972 RESID 126 (D): HA 4.617 4.617 4.442 0.175 RESID 126 (D): C 178.299 178.299 178.492 -0.193 RESID 126 (D): CA 59.004 59.004 57.071 1.933 RESID 126 (D): CB 40.296 40.296 40.794 -0.498 RESID 126 (D): H 9.049 9.049 8.022 1.027 RESID 127 (L): N 122.591 122.591 120.648 1.943 RESID 127 (L): HA 3.867 3.867 3.992 -0.125 RESID 127 (L): C 179.655 179.655 177.808 1.847 RESID 127 (L): CA 58.661 58.661 57.965 0.696 RESID 127 (L): CB 42.194 42.194 41.718 0.476 RESID 127 (L): H 8.888 8.888 8.175 0.713 RESID 128 (F): N 117.498 117.498 119.243 -1.745 RESID 128 (F): HA 4.322 4.322 4.093 0.229 RESID 128 (F): C 178.533 178.533 177.157 1.376 RESID 128 (F): CA 60.932 60.932 61.875 -0.943 RESID 128 (F): CB 39.053 39.053 39.252 -0.199 RESID 128 (F): H 8.947 8.947 8.436 0.511 RESID 129 (S): N 115.398 115.398 115.675 -0.277 RESID 129 (S): HA 4.046 4.046 4.255 -0.209 RESID 129 (S): C 175.168 175.168 176.977 -1.809 RESID 129 (S): CA 63.015 63.015 61.738 1.277 RESID 129 (S): H 8.578 8.578 8.696 -0.118 RESID 130 (C): N 125.556 125.556 120.954 4.602 RESID 130 (C): HA 4.109 4.109 4.235 -0.126 RESID 130 (C): C 175.294 175.294 177.221 -1.927 RESID 130 (C): CA 61.438 61.438 64.597 -3.159 RESID 130 (C): CB 27.050 27.050 26.919 0.131 RESID 130 (C): H 8.289 8.289 8.662 -0.373 RESID 131 (I): N 120.232 120.232 120.747 -0.515 RESID 131 (I): HA 4.033 4.033 3.845 0.188 RESID 131 (I): C 177.297 177.297 178.623 -1.326 RESID 131 (I): CA 64.652 64.652 65.775 -1.123 RESID 131 (I): CB 39.102 39.102 37.820 1.282 RESID 131 (I): H 7.943 7.943 7.710 0.233 RESID 132 (L): N 116.422 116.422 119.234 -2.812 RESID 132 (L): HA 3.845 3.845 3.853 -0.008 RESID 132 (L): C 177.816 177.816 179.132 -1.316 RESID 132 (L): CA 57.078 57.078 57.796 -0.718 RESID 132 (L): CB 42.213 42.213 41.322 0.891 RESID 132 (L): H 7.846 7.846 7.607 0.239 RESID 133 (H): N 116.929 116.929 119.038 -2.109 RESID 133 (H): HA 4.139 4.139 4.290 -0.151 RESID 133 (H): C 178.669 178.669 178.159 0.510 RESID 133 (H): CA 59.736 59.736 60.088 -0.352 RESID 133 (H): CB 33.152 33.152 30.400 2.752 RESID 133 (H): H 7.822 7.822 8.618 -0.796 RESID 134 (L): N 116.898 116.898 121.472 -4.574 RESID 134 (L): HA 3.733 3.733 4.191 -0.458 RESID 134 (L): C 179.402 179.402 178.595 0.807 RESID 134 (L): CA 57.227 57.227 57.926 -0.699 RESID 134 (L): CB 39.539 39.539 42.215 -2.676 RESID 134 (L): H 8.688 8.688 8.120 0.568 RESID 135 (W): N 115.602 115.602 117.969 -2.367 RESID 135 (W): HA 5.008 5.008 4.612 0.396 RESID 135 (W): C 175.022 175.022 177.977 -2.955 RESID 135 (W): CA 59.426 59.426 58.320 1.106 RESID 135 (W): CB 27.085 27.085 29.005 -1.920 RESID 135 (W): H 7.638 7.638 8.381 -0.743 RESID 136 (K): N 119.721 119.721 123.166 -3.445 RESID 136 (K): HA 3.816 3.816 3.951 -0.135 RESID 136 (K): C 178.279 178.279 178.302 -0.023 RESID 136 (K): CA 60.193 60.193 59.607 0.586 RESID 136 (K): CB 33.057 33.057 31.799 1.258 RESID 136 (K): H 6.538 6.538 8.300 -1.762 RESID 137 (E): N 115.407 115.407 115.853 -0.446 RESID 137 (E): HA 4.167 4.167 4.137 0.030 RESID 137 (E): C 176.700 176.700 177.359 -0.659 RESID 137 (E): CA 57.850 57.850 58.495 -0.645 RESID 137 (E): CB 29.160 29.160 28.983 0.176 RESID 137 (E): H 8.596 8.596 8.173 0.423 RESID 138 (N): N 116.669 116.669 116.913 -0.244 RESID 138 (N): HA 4.906 4.906 4.804 0.102 RESID 138 (N): C 173.481 173.481 175.087 -1.606 RESID 138 (N): CA 52.814 52.814 54.171 -1.357 RESID 138 (N): CB 40.837 40.837 39.803 1.034 RESID 138 (N): H 8.343 8.343 8.140 0.203 RESID 139 (I): N 120.703 120.703 119.767 0.936 RESID 139 (I): HA 4.344 4.344 4.197 0.147 RESID 139 (I): C 175.241 175.241 174.702 0.539 RESID 139 (I): CA 60.792 60.792 60.492 0.300 RESID 139 (I): CB 40.274 40.274 40.159 0.115 RESID 139 (I): H 7.167 7.167 7.552 -0.385 RESID 140 (S): N 123.284 123.284 118.889 4.395 RESID 140 (S): HA 4.345 4.345 4.462 -0.117 RESID 140 (S): CA 58.095 58.095 57.891 0.204 RESID 140 (S): CB 65.370 65.370 64.473 0.897 RESID 140 (S): H 8.727 8.727 8.509 0.218 RESID 142 (T): N 113.868 113.868 116.620 -2.752 RESID 142 (T): HA 3.976 3.976 4.146 -0.170 RESID 142 (T): C 177.559 177.559 176.809 0.750 RESID 142 (T): CA 66.007 66.007 66.571 -0.564 RESID 142 (T): CB 68.530 68.530 68.603 -0.073 RESID 142 (T): H 8.243 8.243 7.729 0.514 RESID 143 (S): N 120.786 120.786 117.846 2.940 RESID 143 (S): C 175.844 175.844 176.452 -0.608 RESID 143 (S): CA 62.102 62.102 62.116 -0.014 RESID 143 (S): CB 63.086 63.086 62.955 0.131 RESID 143 (S): H 7.915 7.915 8.083 -0.168 RESID 144 (T): N 120.946 120.946 117.349 3.597 RESID 144 (T): HA 4.299 4.299 4.036 0.263 RESID 144 (T): C 175.874 175.874 175.963 -0.089 RESID 144 (T): CA 67.487 67.487 66.425 1.062 RESID 144 (T): CB 68.485 68.485 68.916 -0.431 RESID 144 (T): H 8.746 8.746 8.526 0.220 RESID 145 (N): N 120.069 120.069 119.142 0.927 RESID 145 (N): HA 4.308 4.308 4.393 -0.085 RESID 145 (N): C 177.917 177.917 177.687 0.230 RESID 145 (N): CA 56.337 56.337 56.606 -0.269 RESID 145 (N): CB 38.100 38.100 38.617 -0.517 RESID 145 (N): H 7.940 7.940 8.133 -0.193 RESID 146 (S): N 116.905 116.905 116.383 0.522 RESID 146 (S): HA 3.936 3.936 4.188 -0.252 RESID 146 (S): C 176.963 176.963 176.706 0.257 RESID 146 (S): CA 61.997 61.997 61.986 0.011 RESID 146 (S): CB 62.879 62.879 62.790 0.089 RESID 146 (S): H 7.951 7.951 7.827 0.124 RESID 147 (L): N 123.253 123.253 122.130 1.123 RESID 147 (L): HA 3.875 3.875 4.002 -0.127 RESID 147 (L): C 178.726 178.726 179.187 -0.461 RESID 147 (L): CA 58.580 58.580 58.047 0.533 RESID 147 (L): CB 40.860 40.860 41.606 -0.746 RESID 147 (L): H 8.168 8.168 7.634 0.534 RESID 148 (Q): N 118.212 118.212 117.332 0.880 RESID 148 (Q): HA 3.817 3.817 4.053 -0.236 RESID 148 (Q): C 179.686 179.686 178.158 1.528 RESID 148 (Q): CA 59.243 59.243 58.239 1.004 RESID 148 (Q): CB 27.720 27.720 27.721 -0.001 RESID 148 (Q): H 8.295 8.295 8.740 -0.445 RESID 149 (K): N 120.770 120.770 120.736 0.034 RESID 149 (K): HA 3.901 3.901 3.947 -0.046 RESID 149 (K): C 178.006 178.006 178.901 -0.895 RESID 149 (K): CA 59.532 59.532 59.507 0.025 RESID 149 (K): CB 31.892 31.892 32.362 -0.470 RESID 149 (K): H 7.955 7.955 8.185 -0.230 RESID 150 (R): N 119.244 119.244 118.572 0.672 RESID 150 (R): HA 3.840 3.840 4.000 -0.160 RESID 150 (R): C 178.858 178.858 178.928 -0.070 RESID 150 (R): CA 59.371 59.371 59.254 0.117 RESID 150 (R): CB 28.804 28.804 30.001 -1.197 RESID 150 (R): H 7.020 7.020 7.636 -0.616 RESID 151 (I): N 121.183 121.183 120.084 1.099 RESID 151 (I): HA 3.359 3.359 3.594 -0.235 RESID 151 (I): C 177.327 177.327 177.886 -0.559 RESID 151 (I): CA 67.196 67.196 65.017 2.179 RESID 151 (I): CB 38.272 38.272 37.594 0.678 RESID 151 (I): H 7.574 7.574 7.727 -0.153 RESID 152 (K): N 119.521 119.521 120.668 -1.147 RESID 152 (K): HA 3.773 3.773 3.832 -0.059 RESID 152 (K): C 178.016 178.016 178.345 -0.329 RESID 152 (K): CA 59.830 59.830 60.090 -0.260 RESID 152 (K): CB 31.581 31.581 32.329 -0.748 RESID 152 (K): H 7.629 7.629 8.231 -0.602 RESID 153 (Y): N 120.178 120.178 120.524 -0.346 RESID 153 (Y): HA 4.072 4.072 4.135 -0.063 RESID 153 (Y): C 178.195 178.195 177.874 0.321 RESID 153 (Y): CA 61.316 61.316 61.862 -0.546 RESID 153 (Y): CB 37.273 37.273 38.395 -1.122 RESID 153 (Y): H 8.407 8.407 7.813 0.594 RESID 154 (C): N 117.013 117.013 118.338 -1.325 RESID 154 (C): HA 4.072 4.072 4.194 -0.122 RESID 154 (C): C 176.827 176.827 176.843 -0.016 RESID 154 (C): CA 65.780 65.780 63.119 2.661 RESID 154 (C): CB 28.160 28.160 27.545 0.615 RESID 154 (C): H 8.291 8.291 7.867 0.424 RESID 155 (K): N 118.753 118.753 121.107 -2.354 RESID 155 (K): HA 3.671 3.671 3.842 -0.171 RESID 155 (K): C 179.904 179.904 178.850 1.054 RESID 155 (K): CA 60.484 60.484 59.472 1.012 RESID 155 (K): CB 31.943 31.943 32.203 -0.260 RESID 155 (K): H 7.934 7.934 8.103 -0.169 RESID 156 (I): N 123.873 123.873 120.231 3.642 RESID 156 (I): HA 3.584 3.584 3.577 0.007 RESID 156 (I): C 179.501 179.501 177.646 1.855 RESID 156 (I): CA 65.240 65.240 65.596 -0.355 RESID 156 (I): CB 37.642 37.642 37.920 -0.278 RESID 156 (I): H 8.314 8.314 8.511 -0.197 RESID 157 (Y): N 121.132 121.132 119.893 1.239 RESID 157 (Y): HA 4.165 4.165 3.968 0.197 RESID 157 (Y): C 178.558 178.558 177.393 1.165 RESID 157 (Y): CA 62.110 62.110 61.864 0.246 RESID 157 (Y): H 8.442 8.442 7.545 0.897 RESID 158 (L): N 120.964 120.964 119.809 1.155 RESID 158 (L): HA 3.912 3.912 3.791 0.121 RESID 158 (L): C 180.130 180.130 178.657 1.473 RESID 158 (L): CA 58.686 58.686 57.675 1.011 RESID 158 (L): CB 41.730 41.730 41.641 0.089 RESID 158 (L): H 8.469 8.469 7.764 0.705 RESID 159 (S): N 116.653 116.653 115.096 1.557 RESID 159 (S): HA 4.246 4.246 4.027 0.219 RESID 159 (S): CA 61.460 61.460 62.219 -0.759 RESID 159 (S): CB 62.849 62.849 62.842 0.007 RESID 159 (S): H 7.758 7.758 8.318 -0.560 RESID 160 (K): CA 57.373 57.373 59.315 -1.942 RESID 160 (K): CB 29.832 29.832 32.031 -2.199 RESID 160 (K): H 8.425 8.425 7.413 1.012 RESID 161 (L): N 121.686 121.686 118.894 2.792 RESID 161 (L): HA 4.163 4.163 3.834 0.329 RESID 161 (L): C 180.224 180.224 178.968 1.256 RESID 161 (L): CA 57.584 57.584 57.675 -0.091 RESID 161 (L): CB 41.462 41.462 41.414 0.048 RESID 161 (L): H 8.323 8.323 7.347 0.976 RESID 162 (A): N 123.102 123.102 120.877 2.225 RESID 162 (A): HA 4.130 4.130 4.029 0.101 RESID 162 (A): C 179.487 179.487 179.054 0.433 RESID 162 (A): CA 54.744 54.744 54.716 0.028 RESID 162 (A): CB 18.403 18.403 18.359 0.044 RESID 162 (A): H 7.978 7.978 7.514 0.464 RESID 163 (K): N 116.069 116.069 117.509 -1.440 RESID 163 (K): HA 4.223 4.223 4.234 -0.011 RESID 163 (K): C 176.987 176.987 176.532 0.455 RESID 163 (K): CA 56.606 56.606 56.344 0.262 RESID 163 (K): CB 33.206 33.206 32.976 0.230 RESID 163 (K): H 7.697 7.697 7.741 -0.044 RESID 164 (G): N 108.540 108.540 106.343 2.197 RESID 164 (G): C 174.721 174.721 174.272 0.449 RESID 164 (G): CA 45.791 45.791 44.956 0.835 RESID 164 (G): H 7.772 7.772 7.419 0.353 RESID 165 (E): N 119.886 119.886 120.342 -0.456 RESID 165 (E): HA 4.050 4.050 4.364 -0.314 RESID 165 (E): C 176.027 176.027 175.115 0.912 RESID 165 (E): CA 56.853 56.853 55.148 1.705 RESID 165 (E): CB 30.338 30.338 30.977 -0.640 RESID 165 (E): H 8.065 8.065 7.778 0.287 RESID 166 (I): N 117.926 117.926 121.281 -3.355 RESID 166 (I): HA 3.902 3.902 4.021 -0.119 RESID 166 (I): C 174.138 174.138 176.605 -2.467 RESID 166 (I): CA 60.455 60.455 58.624 1.831 RESID 166 (I): CB 40.202 40.202 39.299 0.903 RESID 166 (I): H 7.282 7.282 8.146 -0.864 N HA C CA CB H RESID 3 (S): 1.270 -0.013 0.504 -0.916 0.339 -0.616 RESID 4 (N): 0.601 -0.184 -0.763 0.088 0.299 0.181 RESID 5 (A): -0.358 -0.409 -0.577 0.709 -0.824 1.009 RESID 6 (A): -3.779 -0.204 1.053 0.252 -0.099 0.167 RESID 7 (R): 1.993 -0.199 0.508 0.476 -0.729 -0.395 RESID 8 (V): 3.320 -0.586 -0.552 1.080 -0.135 0.393 RESID 9 (V): -0.330 -0.289 -0.068 0.217 0.321 0.441 RESID 10 (A): 1.028 -0.096 1.347 -0.166 -0.455 0.020 RESID 11 (T): 4.929 -0.130 -0.729 0.904 -0.192 0.456 RESID 12 (A): 0.090 -0.137 -0.190 0.410 0.877 0.162 RESID 13 (K): -0.703 ----- 0.953 -0.969 -0.750 0.103 RESID 14 (D): 1.678 -0.017 0.971 0.657 -0.339 0.060 RESID 15 (F): 1.506 0.166 0.410 0.362 -1.303 -0.359 RESID 16 (D): 1.973 -0.442 1.054 0.502 0.619 0.218 RESID 17 (K): -0.822 -0.057 0.529 0.101 -0.024 0.045 RESID 18 (V): -6.461 0.435 -0.325 -2.412 -1.000 -0.330 RESID 19 (G): 2.093 ----- -0.042 0.293 ----- -0.077 RESID 20 (L): 2.710 -0.369 0.746 -0.495 0.963 -0.225 RESID 21 (G): -2.263 ----- 0.059 -0.504 ----- 0.125 RESID 22 (I): -0.839 0.090 -1.056 -2.511 -1.985 0.461 RESID 23 (I): 0.876 0.097 0.566 0.926 0.301 -0.593 RESID 24 (G): -4.596 ----- -0.363 0.817 ----- -0.317 RESID 25 (Y): 0.502 -0.113 -0.890 0.751 -0.122 -0.119 RESID 26 (Y): -2.900 -0.007 1.323 2.255 -1.157 -0.247 RESID 27 (L): 1.548 0.354 ----- 0.358 1.907 0.493 RESID 28 (Q): -0.146 -0.157 -1.210 -0.170 1.186 0.470 RESID 29 (L): 2.592 0.231 ----- 1.145 0.787 0.700 RESID 30 (Y): -0.912 ----- -1.447 -1.593 0.800 0.521 RESID 31 (A): -1.277 -0.444 0.199 0.191 -0.157 0.111 RESID 32 (V): -1.620 -0.213 ----- 1.586 -0.711 0.426 RESID 33 (E): -1.005 0.162 0.865 0.668 ----- -0.256 RESID 34 (L): -0.169 -0.149 2.324 -0.058 -0.140 0.658 RESID 35 (I): 2.690 -0.252 -0.353 0.565 0.815 0.649 RESID 36 (L): -3.293 -0.020 -0.063 -1.177 -1.430 0.592 RESID 37 (S): 3.384 -0.372 -0.022 1.439 0.149 -0.286 RESID 38 (E): 1.265 0.032 0.177 -0.069 -0.660 -0.244 RESID 39 (E): 3.269 -0.146 0.872 1.670 -0.258 0.112 RESID 40 (D): -1.720 0.091 -0.890 -1.762 -0.646 -0.031 RESID 41 (R): -1.952 -0.214 -0.137 0.367 -1.044 -0.697 RESID 42 (S): 4.404 -0.562 ----- -0.622 1.574 0.287 RESID 43 (Q): ----- 0.017 1.047 0.785 -0.527 ----- RESID 44 (E): 0.183 0.091 1.593 0.778 -0.792 1.225 RESID 45 (M): 3.467 0.225 2.505 -1.839 -0.252 -0.077 RESID 46 (T): 6.600 0.108 ----- 1.481 0.383 0.448 RESID 47 (A): ----- 0.001 0.766 0.503 -0.549 0.497 RESID 48 (L): 2.853 0.241 -0.216 0.274 -0.670 0.095 RESID 49 (A): -1.634 -0.224 -0.724 0.330 -0.192 0.372 RESID 50 (T): -2.181 0.074 -1.550 -0.589 0.216 0.092 RESID 51 (E): 0.550 0.048 1.377 0.167 -0.235 0.230 RESID 52 (L): -0.222 0.065 ----- 0.148 0.191 0.667 RESID 53 (L): -0.032 ----- 1.318 ----- ----- 0.325 RESID 54 (D): 1.675 ----- 0.612 ----- ----- 0.059 RESID 55 (T): 3.404 -0.312 ----- 0.068 -0.586 0.595 RESID 56 (I): 1.705 0.116 ----- 0.121 0.437 1.159 RESID 57 (E): ----- ----- ----- ----- 0.161 ----- RESID 58 (A): ----- -0.123 0.413 0.431 -0.393 -0.622 RESID 59 (F): 1.842 0.029 ----- 0.238 0.037 -0.499 RESID 60 (K): ----- -0.272 0.459 0.611 -0.358 ----- RESID 61 (K): 1.088 -0.242 0.255 1.462 0.553 -0.201 RESID 62 (E): 0.201 -0.064 0.307 -0.303 -0.033 -0.147 RESID 63 (I): 1.881 -0.095 0.312 -1.548 -2.029 0.413 RESID 64 (G): 0.786 ----- 0.207 -0.252 ----- -0.203 RESID 65 (G): 1.261 ----- -0.639 0.366 ----- -0.174 RESID 66 (E): -0.323 0.042 -1.524 -2.089 0.340 0.449 RESID 67 (S): 0.497 -0.007 -2.101 -2.554 1.236 -0.136 RESID 68 (E): 1.769 0.097 -0.909 -1.586 0.791 -0.347 RESID 69 (A): 4.122 0.166 -0.174 -1.315 0.568 0.537 RESID 70 (E): 3.140 -0.342 1.201 2.057 -0.821 0.867 RESID 71 (D): -2.743 0.192 -0.596 -1.010 1.212 -0.733 RESID 72 (S): 2.137 0.170 -1.387 -2.590 1.041 -0.231 RESID 73 (D): 0.292 0.169 -1.614 -2.586 0.900 -0.239 RESID 74 (K): 3.871 0.051 -1.155 -2.091 -0.304 0.648 RESID 75 (S): 0.261 0.005 -0.947 -2.007 0.107 0.287 RESID 76 (L): 2.016 0.138 -0.903 -1.429 -0.067 -0.359 RESID 77 (H): 1.224 -0.105 -0.281 -1.250 0.391 -0.274 RESID 78 (V): 2.135 0.117 ----- -1.365 0.253 -0.374 RESID 79 (M): 1.597 -0.168 -1.439 1.048 1.659 -0.318 RESID 80 (N): -0.929 -0.662 -0.392 0.790 1.200 -0.427 RESID 81 (T): -3.319 -0.151 -0.964 -0.044 0.762 0.038 RESID 82 (L): -1.011 -0.062 -0.530 -0.674 0.126 0.025 RESID 83 (I): 2.057 0.374 -0.861 -0.929 -0.446 -0.111 RESID 84 (H): 0.406 0.286 0.127 0.004 0.906 -0.784 RESID 85 (D): 3.217 -0.210 -0.914 0.140 -0.293 0.751 RESID 86 (Q): -4.460 -0.101 0.715 -1.267 -0.334 0.005 RESID 87 (E): 2.224 0.055 -0.566 -0.776 -0.236 -0.241 RESID 88 (K): 1.077 -0.326 1.251 0.626 0.294 -0.148 RESID 89 (A): 1.713 -0.437 -2.121 0.827 0.468 0.870 RESID 90 (K): -0.841 0.139 -0.730 -0.448 -2.076 -1.285 RESID 91 (I): -0.757 -0.368 0.683 0.775 1.087 -0.366 RESID 92 (Y): -1.012 0.078 1.038 -1.068 0.661 0.027 RESID 93 (M): 1.453 -0.069 1.707 -1.571 -1.781 -0.299 RESID 94 (L): 3.514 -0.152 -0.727 0.686 0.208 0.972 RESID 95 (N): 1.447 -0.114 ----- 0.244 -0.486 0.374 RESID 96 (F): ----- 0.307 ----- 0.747 ----- 0.207 RESID 97 (T): 3.086 -0.623 -0.684 1.673 ----- -0.507 RESID 98 (M): -2.823 0.398 0.969 -2.643 -2.627 0.608 RESID 99 (S): -0.803 0.074 -0.151 0.944 -0.798 -0.619 RESID 100 (L): 1.613 -0.034 -0.244 0.465 0.158 -0.985 RESID 101 (Y): 0.983 0.101 -0.533 0.015 0.720 0.225 RESID 102 (N): 0.116 -0.040 1.579 0.144 -0.282 0.711 RESID 103 (E): 1.041 0.038 1.120 0.254 0.150 0.058 RESID 104 (K): 0.838 -0.092 -0.534 -2.436 -3.107 0.974 RESID 105 (L): 2.385 0.066 1.986 0.020 -0.224 0.841 RESID 106 (K): 1.011 0.105 -0.614 -0.433 -0.156 -0.549 RESID 107 (Q): 2.995 -0.041 -0.785 -0.333 -1.739 -0.132 RESID 108 (L): 0.360 -0.074 0.626 0.890 -0.295 0.430 RESID 109 (K): 1.091 -0.010 -0.217 -0.132 -0.502 -0.334 RESID 110 (D): 1.177 -0.087 0.869 1.464 0.452 -0.401 RESID 111 (G): 4.103 ----- ----- -0.998 ----- 0.822 RESID 112 (P): ----- 0.416 -0.537 -0.805 2.149 ----- RESID 113 (W): 1.577 -0.051 -0.762 0.787 -3.113 0.307 RESID 114 (D): -1.205 -0.063 ----- 0.086 -1.110 -1.274 RESID 115 (V): -0.599 0.004 0.334 0.048 -0.473 -0.220 RESID 116 (M): 2.229 0.117 0.989 -1.251 -1.613 -0.515 RESID 117 (L): 6.003 0.310 -0.610 0.524 -0.998 0.527 RESID 118 (K): -0.373 -0.167 -1.078 0.519 0.022 -0.115 RESID 119 (R): -1.045 -0.094 1.660 0.294 0.008 0.390 RESID 120 (S): 2.117 -0.115 -0.506 1.143 0.608 0.830 RESID 121 (L): 3.200 0.186 0.964 0.709 -0.648 0.392 RESID 122 (W): 0.847 -0.002 -1.595 1.336 0.273 -0.063 RESID 123 (C): 0.884 0.101 0.273 0.755 -0.736 -0.174 RESID 124 (C): -4.690 -0.291 -1.559 0.414 -0.162 -0.474 RESID 125 (I): 0.283 -0.092 1.747 1.575 0.178 -0.504 RESID 126 (D): 4.972 0.175 -0.193 1.933 -0.498 1.027 RESID 127 (L): 1.943 -0.125 1.847 0.696 0.476 0.713 RESID 128 (F): -1.745 0.229 1.376 -0.943 -0.199 0.511 RESID 129 (S): -0.277 -0.209 -1.809 1.277 ----- -0.118 RESID 130 (C): 4.602 -0.126 -1.927 -3.159 0.131 -0.373 RESID 131 (I): -0.515 0.188 -1.326 -1.123 1.282 0.233 RESID 132 (L): -2.812 -0.008 -1.316 -0.718 0.891 0.239 RESID 133 (H): -2.109 -0.151 0.510 -0.352 2.752 -0.796 RESID 134 (L): -4.574 -0.458 0.807 -0.699 -2.676 0.568 RESID 135 (W): -2.367 0.396 -2.955 1.106 -1.920 -0.743 RESID 136 (K): -3.445 -0.135 -0.023 0.586 1.258 -1.762 RESID 137 (E): -0.446 0.030 -0.659 -0.645 0.176 0.423 RESID 138 (N): -0.244 0.102 -1.606 -1.357 1.034 0.203 RESID 139 (I): 0.936 0.147 0.539 0.300 0.115 -0.385 RESID 140 (S): 4.395 -0.117 ----- 0.204 0.897 0.218 RESID 142 (T): -2.752 -0.170 0.750 -0.564 -0.073 0.514 RESID 143 (S): 2.940 ----- -0.608 -0.014 0.131 -0.168 RESID 144 (T): 3.597 0.263 -0.089 1.062 -0.431 0.220 RESID 145 (N): 0.927 -0.085 0.230 -0.269 -0.517 -0.193 RESID 146 (S): 0.522 -0.252 0.257 0.011 0.089 0.124 RESID 147 (L): 1.123 -0.127 -0.461 0.533 -0.746 0.534 RESID 148 (Q): 0.880 -0.236 1.528 1.004 -0.001 -0.445 RESID 149 (K): 0.034 -0.046 -0.895 0.025 -0.470 -0.230 RESID 150 (R): 0.672 -0.160 -0.070 0.117 -1.197 -0.616 RESID 151 (I): 1.099 -0.235 -0.559 2.179 0.678 -0.153 RESID 152 (K): -1.147 -0.059 -0.329 -0.260 -0.748 -0.602 RESID 153 (Y): -0.346 -0.063 0.321 -0.546 -1.122 0.594 RESID 154 (C): -1.325 -0.122 -0.016 2.661 0.615 0.424 RESID 155 (K): -2.354 -0.171 1.054 1.012 -0.260 -0.169 RESID 156 (I): 3.642 0.007 1.855 -0.355 -0.278 -0.197 RESID 157 (Y): 1.239 0.197 1.165 0.246 ----- 0.897 RESID 158 (L): 1.155 0.121 1.473 1.011 0.089 0.705 RESID 159 (S): 1.557 0.219 ----- -0.759 0.007 -0.560 RESID 160 (K): ----- ----- ----- -1.942 -2.199 1.012 RESID 161 (L): 2.792 0.329 1.256 -0.091 0.048 0.976 RESID 162 (A): 2.225 0.101 0.433 0.028 0.044 0.464 RESID 163 (K): -1.440 -0.011 0.455 0.262 0.230 -0.044 RESID 164 (G): 2.197 ----- 0.449 0.835 ----- 0.353 RESID 165 (E): -0.456 -0.314 0.912 1.705 -0.640 0.287 RESID 166 (I): -3.355 -0.119 -2.467 1.831 0.903 -0.864 DATA CS_STAT_INFO N RMS: 2.329 ppm Count: 156 Average Difference: -0.602 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 150 Average Difference: 0.042 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 146 Average Difference: -0.013 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 161 Average Difference: 0.004 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 150 Average Difference: 0.112 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 160 Average Difference: -0.066 +/- 0.522 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 122.811 122.811 123.657 -0.846 RESID 2 (A): HA 4.023 4.023 4.045 -0.022 RESID 2 (A): C 179.915 179.915 178.967 0.948 RESID 2 (A): CA 55.117 55.117 55.631 -0.514 RESID 2 (A): CB 18.539 18.539 18.591 -0.052 RESID 2 (A): H 8.509 8.509 8.922 -0.413 RESID 3 (S): N 115.308 115.308 114.160 1.148 RESID 3 (S): HA 4.097 4.097 4.056 0.041 RESID 3 (S): C 176.706 176.706 175.850 0.856 RESID 3 (S): CA 60.665 60.665 62.313 -1.648 RESID 3 (S): CB 62.710 62.710 62.706 0.004 RESID 3 (S): H 7.996 7.996 8.577 -0.581 RESID 4 (N): N 122.688 122.688 119.597 3.091 RESID 4 (N): HA 4.304 4.304 4.439 -0.135 RESID 4 (N): C 176.258 176.258 177.286 -1.028 RESID 4 (N): CA 55.701 55.701 56.028 -0.327 RESID 4 (N): CB 38.177 38.177 37.929 0.248 RESID 4 (N): H 8.075 8.075 8.255 -0.180 RESID 5 (A): N 121.900 121.900 121.927 -0.027 RESID 5 (A): HA 3.575 3.575 4.116 -0.541 RESID 5 (A): C 178.475 178.475 179.380 -0.905 RESID 5 (A): CA 55.833 55.833 54.944 0.889 RESID 5 (A): CB 17.615 17.615 18.188 -0.573 RESID 5 (A): H 8.659 8.659 7.703 0.956 RESID 6 (A): N 117.768 117.768 121.852 -4.084 RESID 6 (A): HA 3.787 3.787 3.970 -0.183 RESID 6 (A): C 180.494 180.494 179.452 1.042 RESID 6 (A): CA 55.350 55.350 55.116 0.234 RESID 6 (A): CB 17.902 17.902 18.212 -0.310 RESID 6 (A): H 7.864 7.864 8.093 -0.229 RESID 7 (R): N 121.173 121.173 119.074 2.099 RESID 7 (R): HA 3.903 3.903 4.101 -0.198 RESID 7 (R): C 179.189 179.189 178.598 0.591 RESID 7 (R): CA 59.312 59.312 58.348 0.964 RESID 7 (R): CB 29.222 29.222 29.611 -0.389 RESID 7 (R): H 7.514 7.514 7.933 -0.419 RESID 8 (V): N 122.979 122.979 119.610 3.369 RESID 8 (V): HA 3.253 3.253 3.723 -0.470 RESID 8 (V): C 177.821 177.821 178.113 -0.292 RESID 8 (V): CA 67.772 67.772 66.874 0.898 RESID 8 (V): CB 31.441 31.441 31.395 0.046 RESID 8 (V): H 8.101 8.101 7.700 0.401 RESID 9 (V): N 119.801 119.801 120.123 -0.322 RESID 9 (V): HA 3.266 3.266 3.531 -0.265 RESID 9 (V): C 177.373 177.373 177.362 0.011 RESID 9 (V): CA 67.484 67.484 67.114 0.370 RESID 9 (V): CB 31.625 31.625 31.272 0.353 RESID 9 (V): H 8.362 8.362 8.266 0.096 RESID 10 (A): N 122.360 122.360 121.451 0.909 RESID 10 (A): HA 3.936 3.936 4.004 -0.068 RESID 10 (A): C 180.762 180.762 179.440 1.322 RESID 10 (A): CA 55.444 55.444 55.624 -0.180 RESID 10 (A): CB 17.737 17.737 18.070 -0.334 RESID 10 (A): H 7.776 7.776 7.802 -0.026 RESID 11 (T): N 117.376 117.376 111.656 5.720 RESID 11 (T): HA 3.816 3.816 4.079 -0.263 RESID 11 (T): C 175.775 175.775 176.509 -0.734 RESID 11 (T): CA 66.509 66.509 65.732 0.777 RESID 11 (T): CB 68.588 68.588 69.034 -0.447 RESID 11 (T): H 8.180 8.180 7.740 0.440 RESID 12 (A): N 125.308 125.308 125.115 0.193 RESID 12 (A): HA 3.997 3.997 3.792 0.205 RESID 12 (A): C 179.399 179.399 179.435 -0.036 RESID 12 (A): CA 56.076 56.076 55.361 0.715 RESID 12 (A): CB 19.244 19.244 18.289 0.955 RESID 12 (A): H 8.671 8.671 8.399 0.272 RESID 13 (K): N 116.977 116.977 118.478 -1.501 RESID 13 (K): C 179.646 179.646 178.744 0.902 RESID 13 (K): CA 58.921 58.921 59.854 -0.933 RESID 13 (K): CB 31.443 31.443 32.200 -0.757 RESID 13 (K): H 8.061 8.061 8.100 -0.039 RESID 14 (D): N 121.988 121.988 120.098 1.890 RESID 14 (D): HA 4.353 4.353 4.461 -0.108 RESID 14 (D): C 179.446 179.446 178.684 0.762 RESID 14 (D): CA 57.509 57.509 56.967 0.542 RESID 14 (D): CB 40.001 40.001 40.627 -0.626 RESID 14 (D): H 7.669 7.669 7.703 -0.034 RESID 15 (F): N 119.588 119.588 118.482 1.106 RESID 15 (F): HA 4.344 4.344 4.208 0.136 RESID 15 (F): C 178.373 178.373 178.049 0.324 RESID 15 (F): CA 62.237 62.237 61.515 0.722 RESID 15 (F): CB 37.496 37.496 38.752 -1.256 RESID 15 (F): H 7.913 7.913 8.536 -0.623 RESID 16 (D): N 121.705 121.705 120.083 1.622 RESID 16 (D): HA 3.995 3.995 4.385 -0.390 RESID 16 (D): C 180.071 180.071 179.105 0.966 RESID 16 (D): CA 58.149 58.149 56.947 1.202 RESID 16 (D): CB 41.487 41.487 40.477 1.010 RESID 16 (D): H 8.324 8.324 8.226 0.098 RESID 17 (K): N 118.825 118.825 118.808 0.017 RESID 17 (K): HA 4.037 4.037 4.095 -0.058 RESID 17 (K): C 178.407 178.407 177.931 0.476 RESID 17 (K): CA 59.061 59.061 58.813 0.248 RESID 17 (K): CB 32.584 32.584 32.509 0.075 RESID 17 (K): H 7.834 7.834 7.754 0.080 RESID 18 (V): N 110.562 110.562 117.175 -6.613 RESID 18 (V): HA 4.516 4.516 4.030 0.486 RESID 18 (V): C 176.144 176.144 176.571 -0.427 RESID 18 (V): CA 60.874 60.874 63.134 -2.260 RESID 18 (V): CB 31.160 31.160 31.881 -0.722 RESID 18 (V): H 7.185 7.185 7.537 -0.352 RESID 19 (G): N 109.272 109.272 107.744 1.528 RESID 19 (G): C 175.043 175.043 174.760 0.283 RESID 19 (G): CA 45.831 45.831 45.281 0.550 RESID 19 (G): H 7.723 7.723 7.684 0.039 RESID 20 (L): N 125.428 125.428 121.638 3.790 RESID 20 (L): HA 4.320 4.320 4.521 -0.201 RESID 20 (L): C 177.949 177.949 177.240 0.709 RESID 20 (L): CA 52.804 52.804 53.294 -0.490 RESID 20 (L): CB 39.917 39.917 39.542 0.375 RESID 20 (L): H 8.083 8.083 8.026 0.057 RESID 21 (G): N 107.804 107.804 110.005 -2.201 RESID 21 (G): C 176.278 176.278 175.697 0.581 RESID 21 (G): CA 47.294 47.294 47.075 0.219 RESID 21 (G): H 7.982 7.982 7.864 0.118 RESID 22 (I): N 121.319 121.319 122.139 -0.820 RESID 22 (I): HA 3.910 3.910 3.708 0.202 RESID 22 (I): C 176.604 176.604 177.871 -1.267 RESID 22 (I): CA 61.446 61.446 63.227 -1.780 RESID 22 (I): CB 35.566 35.566 36.546 -0.980 RESID 22 (I): H 8.478 8.478 7.745 0.733 RESID 23 (I): N 120.377 120.377 119.771 0.606 RESID 23 (I): HA 3.713 3.713 3.799 -0.086 RESID 23 (I): C 178.581 178.581 178.358 0.223 RESID 23 (I): CA 64.246 64.246 63.099 1.147 RESID 23 (I): CB 36.199 36.199 36.229 -0.030 RESID 23 (I): H 6.869 6.869 7.521 -0.652 RESID 24 (G): N 103.449 103.449 108.479 -5.030 RESID 24 (G): C 175.308 175.308 175.820 -0.512 RESID 24 (G): CA 47.943 47.943 47.217 0.726 RESID 24 (G): H 7.488 7.488 7.966 -0.478 RESID 25 (Y): N 124.685 124.685 123.891 0.794 RESID 25 (Y): HA 3.666 3.666 4.067 -0.401 RESID 25 (Y): C 176.208 176.208 177.039 -0.831 RESID 25 (Y): CA 61.371 61.371 62.074 -0.703 RESID 25 (Y): CB 38.267 38.267 38.711 -0.444 RESID 25 (Y): H 7.931 7.931 8.217 -0.286 RESID 26 (Y): N 117.001 117.001 119.893 -2.892 RESID 26 (Y): HA 3.941 3.941 4.132 -0.191 RESID 26 (Y): C 178.753 178.753 177.521 1.232 RESID 26 (Y): CA 64.260 64.260 61.851 2.409 RESID 26 (Y): CB 37.521 37.521 39.001 -1.480 RESID 26 (Y): H 7.693 7.693 8.016 -0.323 RESID 27 (L): N 118.657 118.657 118.792 -0.135 RESID 27 (L): HA 4.311 4.311 4.086 0.225 RESID 27 (L): CA 58.297 58.297 58.053 0.244 RESID 27 (L): CB 42.723 42.723 41.363 1.360 RESID 27 (L): H 8.339 8.339 8.657 -0.318 RESID 28 (Q): N 118.593 118.593 118.694 -0.101 RESID 28 (Q): HA 3.651 3.651 3.946 -0.295 RESID 28 (Q): C 177.282 177.282 178.791 -1.509 RESID 28 (Q): CA 58.829 58.829 58.630 0.199 RESID 28 (Q): CB 29.648 29.648 28.215 1.433 RESID 28 (Q): H 7.970 7.970 8.286 -0.316 RESID 29 (L): N 122.111 122.111 119.931 2.180 RESID 29 (L): HA 3.944 3.944 3.756 0.188 RESID 29 (L): CA 58.666 58.666 57.689 0.977 RESID 29 (L): CB 42.008 42.008 41.361 0.647 RESID 29 (L): H 7.979 7.979 7.521 0.458 RESID 30 (Y): N 119.283 119.283 120.159 -0.876 RESID 30 (Y): C 175.775 175.775 177.449 -1.674 RESID 30 (Y): CA 59.094 59.094 60.758 -1.664 RESID 30 (Y): CB 39.073 39.073 38.334 0.739 RESID 30 (Y): H 8.093 8.093 7.625 0.468 RESID 31 (A): N 121.327 121.327 122.024 -0.697 RESID 31 (A): HA 3.368 3.368 3.860 -0.492 RESID 31 (A): C 178.955 178.955 178.987 -0.032 RESID 31 (A): CA 55.547 55.547 55.354 0.193 RESID 31 (A): CB 17.963 17.963 18.323 -0.360 RESID 31 (A): H 8.394 8.394 8.199 0.195 RESID 32 (V): N 116.757 116.757 117.011 -0.254 RESID 32 (V): HA 3.260 3.260 3.552 -0.292 RESID 32 (V): CA 67.662 67.662 66.359 1.303 RESID 32 (V): CB 30.971 30.971 31.417 -0.446 RESID 32 (V): H 8.020 8.020 7.560 0.460 RESID 33 (E): N 118.775 118.775 120.356 -1.581 RESID 33 (E): HA 3.989 3.989 3.825 0.164 RESID 33 (E): C 179.746 179.746 178.547 1.199 RESID 33 (E): CA 60.003 60.003 59.183 0.820 RESID 33 (E): H 7.358 7.358 7.484 -0.126 RESID 34 (L): N 120.632 120.632 121.052 -0.420 RESID 34 (L): HA 3.649 3.649 3.877 -0.228 RESID 34 (L): C 180.336 180.336 178.740 1.596 RESID 34 (L): CA 57.675 57.675 57.630 0.044 RESID 34 (L): CB 41.588 41.588 41.810 -0.222 RESID 34 (L): H 8.390 8.390 7.889 0.501 RESID 35 (I): N 121.240 121.240 118.276 2.964 RESID 35 (I): HA 3.542 3.542 3.835 -0.293 RESID 35 (I): C 178.604 178.604 177.519 1.085 RESID 35 (I): CA 65.547 65.547 64.761 0.786 RESID 35 (I): CB 38.731 38.731 37.920 0.811 RESID 35 (I): H 8.129 8.129 7.378 0.751 RESID 36 (L): N 115.637 115.637 116.967 -1.330 RESID 36 (L): HA 4.008 4.008 4.050 -0.042 RESID 36 (L): C 178.001 178.001 178.010 -0.009 RESID 36 (L): CA 56.076 56.076 56.885 -0.809 RESID 36 (L): CB 39.934 39.934 42.090 -2.156 RESID 36 (L): H 8.416 8.416 7.771 0.645 RESID 37 (S): N 114.106 114.106 111.504 2.602 RESID 37 (S): HA 3.991 3.991 4.217 -0.226 RESID 37 (S): C 173.997 173.997 175.303 -1.306 RESID 37 (S): CA 60.311 60.311 59.197 1.114 RESID 37 (S): CB 63.746 63.746 63.603 0.143 RESID 37 (S): H 7.517 7.517 7.640 -0.123 RESID 38 (E): N 123.003 123.003 122.310 0.693 RESID 38 (E): HA 4.369 4.369 4.239 0.130 RESID 38 (E): C 175.780 175.780 176.029 -0.249 RESID 38 (E): CA 55.365 55.365 55.770 -0.405 RESID 38 (E): CB 30.293 30.293 30.815 -0.522 RESID 38 (E): H 7.151 7.151 7.530 -0.379 RESID 39 (E): N 126.166 126.166 122.292 3.874 RESID 39 (E): HA 4.009 4.009 4.139 -0.130 RESID 39 (E): C 176.652 176.652 175.746 0.906 RESID 39 (E): CA 58.198 58.198 56.822 1.376 RESID 39 (E): CB 30.035 30.035 30.350 -0.315 RESID 39 (E): H 8.587 8.587 8.443 0.144 RESID 40 (D): N 120.047 120.047 120.939 -0.892 RESID 40 (D): HA 4.550 4.550 4.466 0.084 RESID 40 (D): C 175.035 175.035 175.932 -0.897 RESID 40 (D): CA 53.368 53.368 55.221 -1.853 RESID 40 (D): CB 40.023 40.023 40.859 -0.836 RESID 40 (D): H 8.504 8.504 8.541 -0.037 RESID 41 (R): N 120.671 120.671 122.449 -1.778 RESID 41 (R): HA 4.389 4.389 4.600 -0.211 RESID 41 (R): C 175.755 175.755 175.767 -0.012 RESID 41 (R): CA 55.008 55.008 54.596 0.412 RESID 41 (R): CB 31.549 31.549 32.413 -0.865 RESID 41 (R): H 7.672 7.672 8.119 -0.447 RESID 42 (S): N 120.330 120.330 116.263 4.067 RESID 42 (S): HA 3.837 3.837 4.350 -0.513 RESID 42 (S): CA 57.326 57.326 58.766 -1.440 RESID 42 (S): CB 65.762 65.762 63.963 1.799 RESID 42 (S): H 8.544 8.544 8.245 0.299 RESID 43 (Q): HA 3.989 3.989 3.996 -0.007 RESID 43 (Q): C 178.907 178.907 178.109 0.798 RESID 43 (Q): CA 59.370 59.370 58.875 0.495 RESID 43 (Q): CB 27.963 27.963 28.622 -0.659 RESID 44 (E): N 120.328 120.328 119.322 1.006 RESID 44 (E): HA 4.013 4.013 3.925 0.088 RESID 44 (E): C 179.824 179.824 178.531 1.293 RESID 44 (E): CA 60.045 60.045 59.197 0.848 RESID 44 (E): CB 28.648 28.648 29.325 -0.677 RESID 44 (E): H 8.938 8.938 7.815 1.123 RESID 45 (M): N 121.030 121.030 118.170 2.860 RESID 45 (M): HA 4.412 4.412 4.222 0.190 RESID 45 (M): C 180.357 180.357 177.927 2.430 RESID 45 (M): CA 57.209 57.209 58.297 -1.088 RESID 45 (M): CB 32.436 32.436 32.524 -0.088 RESID 45 (M): H 7.756 7.756 7.820 -0.064 RESID 46 (T): N 120.008 120.008 114.221 5.787 RESID 46 (T): HA 4.071 4.071 3.958 0.113 RESID 46 (T): CA 67.096 67.096 65.988 1.108 RESID 46 (T): CB 68.954 68.954 68.358 0.596 RESID 46 (T): H 8.187 8.187 7.494 0.693 RESID 47 (A): HA 4.109 4.109 4.088 0.021 RESID 47 (A): C 180.118 180.118 179.511 0.607 RESID 47 (A): CA 55.339 55.339 55.002 0.337 RESID 47 (A): CB 17.832 17.832 18.187 -0.355 RESID 47 (A): H 8.238 8.238 8.234 0.004 RESID 48 (L): N 122.093 122.093 119.109 2.984 RESID 48 (L): HA 4.263 4.263 4.026 0.237 RESID 48 (L): C 179.103 179.103 179.267 -0.164 RESID 48 (L): CA 57.740 57.740 57.421 0.319 RESID 48 (L): CB 40.796 40.796 41.495 -0.699 RESID 48 (L): H 7.778 7.778 7.749 0.029 RESID 49 (A): N 120.130 120.130 121.699 -1.569 RESID 49 (A): HA 3.721 3.721 3.927 -0.206 RESID 49 (A): C 178.676 178.676 179.458 -0.782 RESID 49 (A): CA 55.721 55.721 55.336 0.385 RESID 49 (A): CB 17.827 17.827 18.028 -0.201 RESID 49 (A): H 8.432 8.432 7.788 0.644 RESID 50 (T): N 113.333 113.333 115.262 -1.929 RESID 50 (T): HA 3.895 3.895 3.829 0.066 RESID 50 (T): C 174.948 174.948 176.443 -1.495 RESID 50 (T): CA 67.334 67.334 67.892 -0.559 RESID 50 (T): CB 68.864 68.864 68.647 0.217 RESID 50 (T): H 7.857 7.857 7.789 0.068 RESID 51 (E): N 122.698 122.698 122.291 0.407 RESID 51 (E): HA 4.068 4.068 4.020 0.048 RESID 51 (E): C 179.997 179.997 178.894 1.103 RESID 51 (E): CA 59.433 59.433 59.485 -0.052 RESID 51 (E): CB 29.517 29.517 29.588 -0.071 RESID 51 (E): H 7.817 7.817 7.628 0.189 RESID 52 (L): N 121.100 121.100 119.561 1.539 RESID 52 (L): HA 4.129 4.129 4.066 0.063 RESID 52 (L): CA 57.889 57.889 57.510 0.379 RESID 52 (L): CB 41.947 41.947 41.676 0.271 RESID 52 (L): H 8.628 8.628 7.986 0.642 RESID 53 (L): N 119.935 119.935 120.389 -0.454 RESID 53 (L): C 179.671 179.671 178.356 1.315 RESID 53 (L): H 8.303 8.303 7.714 0.589 RESID 54 (D): N 120.339 120.339 118.830 1.509 RESID 54 (D): C 179.106 179.106 178.480 0.626 RESID 54 (D): H 7.901 7.901 7.911 -0.010 RESID 55 (T): N 120.237 120.237 117.338 2.899 RESID 55 (T): HA 3.696 3.696 3.977 -0.281 RESID 55 (T): CA 67.340 67.340 66.943 0.397 RESID 55 (T): CB 68.151 68.151 68.799 -0.647 RESID 55 (T): H 8.262 8.262 7.666 0.596 RESID 56 (I): N 123.953 123.953 122.093 1.860 RESID 56 (I): HA 3.843 3.843 3.730 0.113 RESID 56 (I): CA 65.894 65.894 65.892 0.002 RESID 56 (I): CB 38.133 38.133 37.630 0.503 RESID 56 (I): H 8.930 8.930 7.694 1.236 RESID 57 (E): CB 29.581 29.581 29.427 0.154 RESID 58 (A): HA 4.031 4.031 4.154 -0.123 RESID 58 (A): C 179.875 179.875 179.452 0.423 RESID 58 (A): CA 55.266 55.266 54.835 0.431 RESID 58 (A): CB 17.985 17.985 18.417 -0.432 RESID 58 (A): H 7.764 7.764 8.463 -0.699 RESID 59 (F): N 121.988 121.988 119.967 2.021 RESID 59 (F): HA 4.226 4.226 4.171 0.055 RESID 59 (F): CA 61.439 61.439 59.904 1.535 RESID 59 (F): CB 39.363 39.363 38.695 0.668 RESID 59 (F): H 8.159 8.159 8.613 -0.454 RESID 60 (K): HA 3.541 3.541 3.175 0.366 RESID 60 (K): C 179.438 179.438 178.843 0.595 RESID 60 (K): CA 60.136 60.136 59.117 1.019 RESID 60 (K): CB 32.058 32.058 31.998 0.059 RESID 61 (K): N 119.262 119.262 116.874 2.388 RESID 61 (K): HA 3.945 3.945 4.177 -0.232 RESID 61 (K): C 178.730 178.730 177.736 0.994 RESID 61 (K): CA 59.042 59.042 57.286 1.756 RESID 61 (K): CB 32.642 32.642 31.991 0.651 RESID 61 (K): H 7.832 7.832 7.645 0.187 RESID 62 (E): N 120.790 120.790 121.039 -0.249 RESID 62 (E): HA 3.935 3.935 4.032 -0.097 RESID 62 (E): C 178.424 178.424 178.134 0.290 RESID 62 (E): CA 58.714 58.714 58.951 -0.237 RESID 62 (E): CB 29.230 29.230 29.533 -0.303 RESID 62 (E): H 7.982 7.982 7.803 0.179 RESID 63 (I): N 118.463 118.463 117.076 1.387 RESID 63 (I): HA 3.689 3.689 3.846 -0.157 RESID 63 (I): C 177.555 177.555 177.134 0.421 RESID 63 (I): CA 61.499 61.499 62.636 -1.137 RESID 63 (I): CB 36.524 36.524 38.428 -1.904 RESID 63 (I): H 7.732 7.732 7.472 0.260 RESID 64 (G): N 107.973 107.973 107.340 0.633 RESID 64 (G): C 175.271 175.271 174.988 0.283 RESID 64 (G): CA 45.902 45.902 46.171 -0.269 RESID 64 (G): H 7.661 7.661 7.949 -0.288 RESID 65 (G): N 108.464 108.464 107.133 1.331 RESID 65 (G): C 174.800 174.800 175.809 -1.009 RESID 65 (G): CA 45.646 45.646 45.420 0.226 RESID 65 (G): H 7.808 7.808 8.160 -0.352 RESID 66 (E): N 121.162 121.162 121.068 0.094 RESID 66 (E): HA 4.105 4.105 4.032 0.073 RESID 66 (E): C 177.230 177.230 178.818 -1.588 RESID 66 (E): CA 57.224 57.224 59.042 -1.818 RESID 66 (E): CB 29.992 29.992 29.432 0.560 RESID 66 (E): H 8.203 8.203 7.723 0.480 RESID 67 (S): N 116.468 116.468 115.406 1.062 RESID 67 (S): HA 4.249 4.249 4.272 -0.023 RESID 67 (S): C 174.640 174.640 176.628 -1.988 RESID 67 (S): CA 58.930 58.930 60.818 -1.888 RESID 67 (S): CB 63.912 63.912 62.836 1.076 RESID 67 (S): H 8.206 8.206 8.410 -0.204 RESID 68 (E): N 122.400 122.400 120.074 2.326 RESID 68 (E): HA 4.153 4.153 4.038 0.115 RESID 68 (E): C 176.349 176.349 176.933 -0.584 RESID 68 (E): CA 56.823 56.823 58.565 -1.742 RESID 68 (E): CB 29.981 29.981 29.305 0.676 RESID 68 (E): H 8.168 8.168 8.457 -0.289 RESID 69 (A): N 124.342 124.342 120.094 4.248 RESID 69 (A): HA 4.188 4.188 4.036 0.152 RESID 69 (A): C 178.027 178.027 178.214 -0.187 RESID 69 (A): CA 52.558 52.558 53.800 -1.242 RESID 69 (A): CB 19.492 19.492 18.995 0.497 RESID 69 (A): H 7.939 7.939 7.372 0.567 RESID 70 (E): N 121.059 121.059 118.299 2.760 RESID 70 (E): HA 4.114 4.114 4.386 -0.272 RESID 70 (E): C 176.519 176.519 175.176 1.343 RESID 70 (E): CA 57.304 57.304 55.594 1.710 RESID 70 (E): CB 29.827 29.827 30.731 -0.904 RESID 70 (E): H 8.430 8.430 7.671 0.759 RESID 71 (D): N 120.274 120.274 122.900 -2.626 RESID 71 (D): HA 4.532 4.532 4.335 0.197 RESID 71 (D): C 176.369 176.369 176.980 -0.611 RESID 71 (D): CA 54.251 54.251 55.301 -1.050 RESID 71 (D): CB 40.840 40.840 39.795 1.045 RESID 71 (D): H 8.305 8.305 8.989 -0.684 RESID 72 (S): N 116.165 116.165 113.887 2.278 RESID 72 (S): HA 4.241 4.241 4.032 0.209 RESID 72 (S): C 174.567 174.567 175.671 -1.104 RESID 72 (S): CA 59.031 59.031 61.959 -2.928 RESID 72 (S): CB 64.040 64.040 63.015 1.025 RESID 72 (S): H 7.964 7.964 8.397 -0.433 RESID 73 (D): N 122.440 122.440 122.419 0.021 RESID 73 (D): HA 4.534 4.534 4.086 0.448 RESID 73 (D): C 176.882 176.882 177.935 -1.053 RESID 73 (D): CA 54.443 54.443 57.147 -2.704 RESID 73 (D): CB 41.336 41.336 39.832 1.504 RESID 73 (D): H 8.392 8.392 8.544 -0.152 RESID 74 (K): N 123.270 123.270 120.114 3.156 RESID 74 (K): HA 4.093 4.093 4.019 0.074 RESID 74 (K): C 177.608 177.608 179.067 -1.459 RESID 74 (K): CA 57.465 57.465 59.172 -1.707 RESID 74 (K): CB 32.146 32.146 32.496 -0.350 RESID 74 (K): H 8.317 8.317 7.347 0.970 RESID 75 (S): N 116.557 116.557 116.091 0.466 RESID 75 (S): HA 4.197 4.197 4.108 0.089 RESID 75 (S): C 175.988 175.988 176.503 -0.515 RESID 75 (S): CA 60.434 60.434 62.340 -1.906 RESID 75 (S): CB 63.172 63.172 63.041 0.132 RESID 75 (S): H 8.387 8.387 7.753 0.634 RESID 76 (L): N 123.910 123.910 121.412 2.498 RESID 76 (L): HA 4.170 4.170 3.965 0.205 RESID 76 (L): C 178.083 178.083 178.892 -0.809 RESID 76 (L): CA 56.492 56.492 57.816 -1.324 RESID 76 (L): CB 41.697 41.697 41.547 0.150 RESID 76 (L): H 8.059 8.059 7.850 0.209 RESID 77 (H): N 120.620 120.620 119.044 1.576 RESID 77 (H): HA 4.288 4.288 4.246 0.042 RESID 77 (H): C 177.667 177.667 178.400 -0.733 RESID 77 (H): CA 58.422 58.422 59.260 -0.838 RESID 77 (H): CB 30.264 30.264 29.894 0.370 RESID 77 (H): H 7.936 7.936 7.846 0.090 RESID 78 (V): N 121.774 121.774 119.953 1.821 RESID 78 (V): HA 3.677 3.677 3.606 0.071 RESID 78 (V): CA 65.606 65.606 66.912 -1.306 RESID 78 (V): CB 31.864 31.864 31.841 0.023 RESID 78 (V): H 7.916 7.916 8.103 -0.187 RESID 79 (M): N 119.660 119.660 118.439 1.221 RESID 79 (M): HA 3.925 3.925 3.997 -0.072 RESID 79 (M): C 177.077 177.077 178.689 -1.612 RESID 79 (M): CA 58.862 58.862 59.793 -0.931 RESID 79 (M): CB 32.852 32.852 32.339 0.513 RESID 79 (M): H 8.149 8.149 7.913 0.236 RESID 80 (N): N 117.337 117.337 118.679 -1.342 RESID 80 (N): HA 4.138 4.138 4.855 -0.717 RESID 80 (N): C 178.133 178.133 178.540 -0.407 RESID 80 (N): CA 57.039 57.039 56.097 0.942 RESID 80 (N): CB 38.996 38.996 38.742 0.254 RESID 80 (N): H 8.202 8.202 8.897 -0.695 RESID 81 (T): N 115.517 115.517 118.742 -3.225 RESID 81 (T): HA 3.896 3.896 4.064 -0.168 RESID 81 (T): C 175.186 175.186 175.886 -0.700 RESID 81 (T): CA 66.221 66.221 67.296 -1.075 RESID 81 (T): CB 69.087 69.087 68.978 0.108 RESID 81 (T): H 7.944 7.944 8.462 -0.518 RESID 82 (L): N 119.074 119.074 120.339 -1.265 RESID 82 (L): HA 3.981 3.981 4.087 -0.106 RESID 82 (L): C 177.583 177.583 177.953 -0.370 RESID 82 (L): CA 56.540 56.540 57.184 -0.644 RESID 82 (L): CB 41.793 41.793 41.923 -0.130 RESID 82 (L): H 7.547 7.547 7.825 -0.278 RESID 83 (I): N 118.085 118.085 115.648 2.437 RESID 83 (I): HA 3.843 3.843 3.523 0.320 RESID 83 (I): C 176.413 176.413 176.989 -0.576 RESID 83 (I): CA 62.727 62.727 63.059 -0.332 RESID 83 (I): CB 37.698 37.698 38.234 -0.536 RESID 83 (I): H 7.409 7.409 7.522 -0.113 RESID 84 (H): N 116.152 116.152 114.817 1.335 RESID 84 (H): HA 4.595 4.595 4.457 0.138 RESID 84 (H): C 175.707 175.707 175.220 0.487 RESID 84 (H): CA 58.628 58.628 57.666 0.962 RESID 84 (H): CB 31.403 31.403 30.832 0.571 RESID 84 (H): H 7.194 7.194 7.739 -0.545 RESID 85 (D): N 122.322 122.322 120.242 2.080 RESID 85 (D): HA 4.534 4.534 4.731 -0.197 RESID 85 (D): C 175.580 175.580 176.459 -0.879 RESID 85 (D): CA 53.345 53.345 53.145 0.200 RESID 85 (D): CB 41.118 41.118 41.013 0.105 RESID 85 (D): H 8.505 8.505 7.928 0.577 RESID 86 (Q): N 122.783 122.783 126.849 -4.066 RESID 86 (Q): HA 3.963 3.963 4.099 -0.136 RESID 86 (Q): C 178.581 178.581 177.814 0.767 RESID 86 (Q): CA 57.954 57.954 59.350 -1.396 RESID 86 (Q): CB 28.894 28.894 29.173 -0.279 RESID 86 (Q): H 8.803 8.803 8.467 0.336 RESID 87 (E): N 121.794 121.794 118.607 3.187 RESID 87 (E): HA 4.013 4.013 4.003 0.010 RESID 87 (E): C 178.290 178.290 178.583 -0.293 RESID 87 (E): CA 59.038 59.038 59.143 -0.105 RESID 87 (E): CB 28.980 28.980 29.468 -0.488 RESID 87 (E): H 8.072 8.072 8.248 -0.176 RESID 88 (K): N 119.345 119.345 119.846 -0.501 RESID 88 (K): HA 3.755 3.755 4.060 -0.305 RESID 88 (K): C 180.040 180.040 178.461 1.579 RESID 88 (K): CA 59.411 59.411 58.738 0.673 RESID 88 (K): CB 32.007 32.007 32.132 -0.125 RESID 88 (K): H 7.588 7.588 8.105 -0.517 RESID 89 (A): N 123.933 123.933 121.767 2.166 RESID 89 (A): HA 3.739 3.739 4.045 -0.306 RESID 89 (A): C 177.457 177.457 179.291 -1.834 RESID 89 (A): CA 55.970 55.970 55.321 0.649 RESID 89 (A): CB 18.656 18.656 18.183 0.473 RESID 89 (A): H 8.500 8.500 7.674 0.826 RESID 90 (K): N 119.244 119.244 119.378 -0.134 RESID 90 (K): HA 4.044 4.044 3.450 0.594 RESID 90 (K): C 177.774 177.774 178.087 -0.313 RESID 90 (K): CA 59.078 59.078 59.072 0.006 RESID 90 (K): CB 30.241 30.241 31.927 -1.687 RESID 90 (K): H 6.845 6.845 7.413 -0.568 RESID 91 (I): N 117.718 117.718 119.935 -2.217 RESID 91 (I): HA 3.398 3.398 3.664 -0.266 RESID 91 (I): C 177.670 177.670 177.203 0.467 RESID 91 (I): CA 63.998 63.998 64.287 -0.289 RESID 91 (I): CB 37.801 37.801 36.816 0.985 RESID 91 (I): H 7.293 7.293 7.585 -0.292 RESID 92 (Y): N 121.868 121.868 122.030 -0.162 RESID 92 (Y): HA 4.123 4.123 4.103 0.020 RESID 92 (Y): C 178.781 178.781 177.787 0.994 RESID 92 (Y): CA 61.642 61.642 62.668 -1.026 RESID 92 (Y): CB 39.221 39.221 38.578 0.643 RESID 92 (Y): H 8.016 8.016 8.031 -0.015 RESID 93 (M): N 118.984 118.984 118.024 0.960 RESID 93 (M): HA 3.952 3.952 4.063 -0.111 RESID 93 (M): C 179.925 179.925 178.213 1.712 RESID 93 (M): CA 57.589 57.589 59.272 -1.683 RESID 93 (M): CB 30.752 30.752 32.656 -1.904 RESID 93 (M): H 8.464 8.464 8.189 0.275 RESID 94 (L): N 125.441 125.441 121.988 3.453 RESID 94 (L): HA 3.870 3.870 3.883 -0.013 RESID 94 (L): C 177.937 177.937 178.598 -0.661 RESID 94 (L): CA 58.761 58.761 58.026 0.735 RESID 94 (L): CB 41.762 41.762 41.566 0.196 RESID 94 (L): H 8.927 8.927 8.708 0.219 RESID 95 (N): N 119.066 119.066 117.794 1.272 RESID 95 (N): HA 4.262 4.262 4.376 -0.114 RESID 95 (N): CA 56.273 56.273 56.113 0.160 RESID 95 (N): CB 37.605 37.605 38.072 -0.467 RESID 95 (N): H 8.691 8.691 8.350 0.341 RESID 96 (F): HA 4.665 4.665 4.459 0.206 RESID 96 (F): CA 62.071 62.071 61.544 0.527 RESID 96 (F): H 8.317 8.317 8.042 0.275 RESID 97 (T): N 118.178 118.178 115.220 2.958 RESID 97 (T): HA 3.338 3.338 3.905 -0.567 RESID 97 (T): C 176.074 176.074 176.834 -0.760 RESID 97 (T): CA 67.986 67.986 66.496 1.490 RESID 97 (T): H 8.214 8.214 8.676 -0.462 RESID 98 (M): N 120.097 120.097 121.397 -1.300 RESID 98 (M): HA 4.403 4.403 4.344 0.059 RESID 98 (M): C 178.696 178.696 178.445 0.251 RESID 98 (M): CA 57.029 57.029 59.778 -2.749 RESID 98 (M): CB 29.898 29.898 32.567 -2.669 RESID 98 (M): H 8.885 8.885 8.361 0.524 RESID 99 (S): N 114.959 114.959 116.023 -1.064 RESID 99 (S): HA 4.199 4.199 4.219 -0.020 RESID 99 (S): C 176.565 176.565 176.614 -0.049 RESID 99 (S): CA 61.965 61.965 61.185 0.780 RESID 99 (S): CB 62.565 62.565 62.685 -0.120 RESID 99 (S): H 7.515 7.515 8.271 -0.756 RESID 100 (L): N 125.380 125.380 124.954 0.426 RESID 100 (L): HA 3.776 3.776 4.175 -0.399 RESID 100 (L): C 177.689 177.689 178.112 -0.423 RESID 100 (L): CA 58.057 58.057 57.981 0.076 RESID 100 (L): CB 41.550 41.550 41.654 -0.104 RESID 100 (L): H 7.400 7.400 8.483 -1.083 RESID 101 (Y): N 120.597 120.597 119.909 0.688 RESID 101 (Y): HA 4.116 4.116 4.092 0.024 RESID 101 (Y): C 176.825 176.825 177.116 -0.291 RESID 101 (Y): CA 61.888 61.888 62.286 -0.398 RESID 101 (Y): CB 38.993 38.993 38.444 0.549 RESID 101 (Y): H 8.880 8.880 8.438 0.442 RESID 102 (N): N 116.869 116.869 117.016 -0.147 RESID 102 (N): HA 4.166 4.166 4.269 -0.103 RESID 102 (N): C 179.089 179.089 177.619 1.470 RESID 102 (N): CA 56.212 56.212 56.274 -0.062 RESID 102 (N): CB 37.734 37.734 37.666 0.068 RESID 102 (N): H 8.543 8.543 8.108 0.435 RESID 103 (E): N 121.259 121.259 121.020 0.239 RESID 103 (E): HA 3.986 3.986 3.957 0.029 RESID 103 (E): C 179.968 179.968 178.774 1.194 RESID 103 (E): CA 59.517 59.517 59.548 -0.031 RESID 103 (E): CB 29.550 29.550 29.647 -0.097 RESID 103 (E): H 7.872 7.872 8.047 -0.175 RESID 104 (K): N 120.268 120.268 119.359 0.909 RESID 104 (K): HA 4.046 4.046 4.186 -0.140 RESID 104 (K): C 178.355 178.355 179.085 -0.730 RESID 104 (K): CA 56.735 56.735 58.978 -2.243 RESID 104 (K): CB 29.113 29.113 32.290 -3.177 RESID 104 (K): H 8.384 8.384 7.923 0.461 RESID 105 (L): N 121.622 121.622 121.088 0.534 RESID 105 (L): HA 3.741 3.741 3.566 0.175 RESID 105 (L): C 180.552 180.552 177.769 2.783 RESID 105 (L): CA 58.172 58.172 58.169 0.003 RESID 105 (L): CB 41.030 41.030 41.506 -0.476 RESID 105 (L): H 8.400 8.400 8.179 0.221 RESID 106 (K): N 119.498 119.498 117.839 1.659 RESID 106 (K): HA 3.914 3.914 3.806 0.108 RESID 106 (K): C 178.419 178.419 178.896 -0.477 RESID 106 (K): CA 59.383 59.383 60.007 -0.624 RESID 106 (K): CB 31.808 31.808 31.924 -0.116 RESID 106 (K): H 7.067 7.067 7.573 -0.506 RESID 107 (Q): N 121.405 121.405 119.076 2.329 RESID 107 (Q): HA 3.851 3.851 3.945 -0.094 RESID 107 (Q): C 177.935 177.935 178.897 -0.962 RESID 107 (Q): CA 58.481 58.481 58.755 -0.274 RESID 107 (Q): CB 26.798 26.798 28.485 -1.687 RESID 107 (Q): H 7.460 7.460 7.590 -0.130 RESID 108 (L): N 119.561 119.561 118.707 0.854 RESID 108 (L): HA 3.801 3.801 3.737 0.064 RESID 108 (L): C 179.195 179.195 178.087 1.108 RESID 108 (L): CA 58.393 58.393 57.306 1.087 RESID 108 (L): CB 41.266 41.266 41.716 -0.450 RESID 108 (L): H 8.208 8.208 7.832 0.376 RESID 109 (K): N 118.535 118.535 116.659 1.876 RESID 109 (K): HA 4.252 4.252 4.202 0.050 RESID 109 (K): C 177.726 177.726 177.937 -0.211 RESID 109 (K): CA 58.730 58.730 58.665 0.065 RESID 109 (K): CB 32.410 32.410 32.902 -0.492 RESID 109 (K): H 7.168 7.168 7.431 -0.263 RESID 110 (D): N 117.463 117.463 116.917 0.546 RESID 110 (D): HA 4.605 4.605 4.610 -0.005 RESID 110 (D): C 177.360 177.360 176.766 0.594 RESID 110 (D): CA 55.896 55.896 54.989 0.907 RESID 110 (D): CB 42.577 42.577 41.612 0.965 RESID 110 (D): H 7.861 7.861 8.441 -0.580 RESID 111 (G): N 113.059 113.059 108.366 4.693 RESID 111 (G): CA 42.052 42.052 42.760 -0.708 RESID 111 (G): H 8.479 8.479 7.764 0.715 RESID 112 (P): HA 4.463 4.463 4.083 0.380 RESID 112 (P): C 175.090 175.090 175.605 -0.515 RESID 112 (P): CA 61.364 61.364 62.252 -0.888 RESID 112 (P): CB 34.850 34.850 32.721 2.129 RESID 113 (W): N 123.164 123.164 121.565 1.599 RESID 113 (W): HA 4.710 4.710 4.719 -0.009 RESID 113 (W): C 174.605 174.605 175.680 -1.075 RESID 113 (W): CA 57.905 57.905 57.426 0.479 RESID 113 (W): CB 27.293 27.293 30.518 -3.225 RESID 113 (W): H 8.687 8.687 8.305 0.382 RESID 114 (D): N 121.356 121.356 122.314 -0.958 RESID 114 (D): HA 4.861 4.861 4.910 -0.049 RESID 114 (D): CA 52.249 52.249 52.973 -0.724 RESID 114 (D): CB 43.141 43.141 44.344 -1.203 RESID 114 (D): H 6.985 6.985 8.374 -1.389 RESID 115 (V): N 118.649 118.649 119.460 -0.811 RESID 115 (V): HA 3.842 3.842 3.918 -0.076 RESID 115 (V): C 177.739 177.739 177.473 0.266 RESID 115 (V): CA 65.569 65.569 65.740 -0.171 RESID 115 (V): CB 31.677 31.677 31.953 -0.276 RESID 115 (V): H 8.206 8.206 8.490 -0.284 RESID 116 (M): N 120.401 120.401 118.405 1.996 RESID 116 (M): HA 4.303 4.303 4.203 0.100 RESID 116 (M): C 179.269 179.269 178.452 0.817 RESID 116 (M): CA 57.634 57.634 59.105 -1.471 RESID 116 (M): CB 30.414 30.414 31.832 -1.419 RESID 116 (M): H 7.642 7.642 8.101 -0.459 RESID 117 (L): N 125.503 125.503 119.278 6.225 RESID 117 (L): HA 4.245 4.245 4.037 0.208 RESID 117 (L): C 178.445 178.445 179.362 -0.917 RESID 117 (L): CA 58.200 58.200 57.549 0.651 RESID 117 (L): CB 40.089 40.089 41.239 -1.149 RESID 117 (L): H 8.157 8.157 7.483 0.674 RESID 118 (K): N 119.052 119.052 119.069 -0.017 RESID 118 (K): HA 3.805 3.805 3.973 -0.168 RESID 118 (K): C 178.251 178.251 179.321 -1.070 RESID 118 (K): CA 60.526 60.526 60.209 0.317 RESID 118 (K): CB 32.128 32.128 32.230 -0.102 RESID 118 (K): H 7.400 7.400 7.590 -0.190 RESID 119 (R): N 117.999 117.999 119.018 -1.019 RESID 119 (R): HA 4.220 4.220 4.285 -0.065 RESID 119 (R): C 180.441 180.441 179.023 1.418 RESID 119 (R): CA 59.817 59.817 59.607 0.210 RESID 119 (R): CB 30.085 30.085 30.229 -0.144 RESID 119 (R): H 8.265 8.265 7.977 0.288 RESID 120 (S): N 118.073 118.073 116.226 1.847 RESID 120 (S): HA 4.182 4.182 4.298 -0.116 RESID 120 (S): C 176.215 176.215 176.810 -0.595 RESID 120 (S): CA 62.817 62.817 61.845 0.972 RESID 120 (S): CB 63.550 63.550 62.977 0.573 RESID 120 (S): H 8.633 8.633 7.899 0.734 RESID 121 (L): N 125.029 125.029 122.722 2.307 RESID 121 (L): HA 4.219 4.219 4.054 0.165 RESID 121 (L): C 179.679 179.679 178.836 0.843 RESID 121 (L): CA 58.849 58.849 57.696 1.153 RESID 121 (L): CB 40.774 40.774 41.422 -0.648 RESID 121 (L): H 8.313 8.313 7.723 0.590 RESID 122 (W): N 120.217 120.217 119.834 0.383 RESID 122 (W): HA 4.340 4.340 4.401 -0.061 RESID 122 (W): C 177.527 177.527 178.860 -1.333 RESID 122 (W): CA 61.758 61.758 61.462 0.296 RESID 122 (W): CB 29.648 29.648 29.067 0.581 RESID 122 (W): H 7.928 7.928 7.914 0.014 RESID 123 (C): N 119.669 119.669 118.829 0.840 RESID 123 (C): HA 4.207 4.207 4.319 -0.112 RESID 123 (C): C 177.057 177.057 177.122 -0.065 RESID 123 (C): CA 62.600 62.600 63.971 -1.371 RESID 123 (C): CB 25.899 25.899 27.322 -1.423 RESID 123 (C): H 8.273 8.273 8.265 0.008 RESID 124 (C): N 116.898 116.898 119.690 -2.792 RESID 124 (C): HA 3.848 3.848 4.114 -0.266 RESID 124 (C): C 175.759 175.759 176.744 -0.985 RESID 124 (C): CA 65.653 65.653 65.421 0.232 RESID 124 (C): CB 27.517 27.517 27.673 -0.156 RESID 124 (C): H 8.122 8.122 8.062 0.060 RESID 125 (I): N 120.498 120.498 120.638 -0.140 RESID 125 (I): HA 3.588 3.588 3.705 -0.117 RESID 125 (I): C 179.337 179.337 177.765 1.572 RESID 125 (I): CA 67.594 67.594 65.739 1.855 RESID 125 (I): CB 37.679 37.679 37.535 0.144 RESID 125 (I): H 8.092 8.092 8.231 -0.139 RESID 126 (D): N 125.084 125.084 120.812 4.272 RESID 126 (D): HA 4.617 4.617 4.458 0.159 RESID 126 (D): C 178.299 178.299 178.992 -0.693 RESID 126 (D): CA 59.004 59.004 57.635 1.369 RESID 126 (D): CB 40.296 40.296 40.189 0.107 RESID 126 (D): H 9.049 9.049 8.092 0.957 RESID 127 (L): N 122.591 122.591 120.256 2.335 RESID 127 (L): HA 3.867 3.867 3.819 0.048 RESID 127 (L): C 179.655 179.655 178.879 0.776 RESID 127 (L): CA 58.661 58.661 58.104 0.557 RESID 127 (L): CB 42.194 42.194 41.586 0.608 RESID 127 (L): H 8.888 8.888 7.719 1.169 RESID 128 (F): N 117.498 117.498 118.795 -1.297 RESID 128 (F): HA 4.322 4.322 4.154 0.168 RESID 128 (F): C 178.533 178.533 177.963 0.570 RESID 128 (F): CA 60.932 60.932 62.398 -1.466 RESID 128 (F): CB 39.053 39.053 38.613 0.440 RESID 128 (F): H 8.947 8.947 8.004 0.943 RESID 129 (S): N 115.398 115.398 115.707 -0.309 RESID 129 (S): HA 4.046 4.046 4.373 -0.327 RESID 129 (S): C 175.168 175.168 176.967 -1.799 RESID 129 (S): CA 63.015 63.015 62.155 0.860 RESID 129 (S): H 8.578 8.578 8.909 -0.332 RESID 130 (C): N 125.556 125.556 120.404 5.152 RESID 130 (C): HA 4.109 4.109 4.284 -0.175 RESID 130 (C): C 175.294 175.294 176.887 -1.593 RESID 130 (C): CA 61.438 61.438 63.782 -2.344 RESID 130 (C): CB 27.050 27.050 27.011 0.039 RESID 130 (C): H 8.289 8.289 8.408 -0.119 RESID 131 (I): N 120.232 120.232 119.524 0.708 RESID 131 (I): HA 4.033 4.033 4.567 -0.534 RESID 131 (I): C 177.297 177.297 178.173 -0.876 RESID 131 (I): CA 64.652 64.652 64.825 -0.173 RESID 131 (I): CB 39.102 39.102 37.785 1.317 RESID 131 (I): H 7.943 7.943 8.064 -0.121 RESID 132 (L): N 116.422 116.422 121.611 -5.189 RESID 132 (L): HA 3.845 3.845 4.022 -0.177 RESID 132 (L): C 177.816 177.816 177.759 0.057 RESID 132 (L): CA 57.078 57.078 58.335 -1.257 RESID 132 (L): CB 42.213 42.213 41.823 0.390 RESID 132 (L): H 7.846 7.846 8.455 -0.609 RESID 133 (H): N 116.929 116.929 117.000 -0.071 RESID 133 (H): HA 4.139 4.139 4.428 -0.289 RESID 133 (H): C 178.669 178.669 178.483 0.186 RESID 133 (H): CA 59.736 59.736 59.473 0.263 RESID 133 (H): CB 33.152 33.152 30.593 2.559 RESID 133 (H): H 7.822 7.822 7.924 -0.102 RESID 134 (L): N 116.898 116.898 122.324 -5.426 RESID 134 (L): HA 3.733 3.733 4.168 -0.435 RESID 134 (L): C 179.402 179.402 178.688 0.714 RESID 134 (L): CA 57.227 57.227 57.827 -0.600 RESID 134 (L): CB 39.539 39.539 42.109 -2.570 RESID 134 (L): H 8.688 8.688 7.966 0.722 RESID 135 (W): N 115.602 115.602 116.515 -0.913 RESID 135 (W): HA 5.008 5.008 4.708 0.300 RESID 135 (W): C 175.022 175.022 177.528 -2.506 RESID 135 (W): CA 59.426 59.426 58.020 1.406 RESID 135 (W): CB 27.085 27.085 29.043 -1.958 RESID 135 (W): H 7.638 7.638 8.670 -1.032 RESID 136 (K): N 119.721 119.721 122.358 -2.637 RESID 136 (K): HA 3.816 3.816 4.003 -0.187 RESID 136 (K): C 178.279 178.279 178.428 -0.149 RESID 136 (K): CA 60.193 60.193 60.144 0.049 RESID 136 (K): CB 33.057 33.057 32.076 0.981 RESID 136 (K): H 6.538 6.538 7.619 -1.081 RESID 137 (E): N 115.407 115.407 115.114 0.293 RESID 137 (E): HA 4.167 4.167 4.198 -0.031 RESID 137 (E): C 176.700 176.700 177.249 -0.549 RESID 137 (E): CA 57.850 57.850 58.346 -0.497 RESID 137 (E): CB 29.160 29.160 29.089 0.071 RESID 137 (E): H 8.596 8.596 8.411 0.185 RESID 138 (N): N 116.669 116.669 117.002 -0.333 RESID 138 (N): HA 4.906 4.906 4.804 0.102 RESID 138 (N): C 173.481 173.481 175.000 -1.519 RESID 138 (N): CA 52.814 52.814 54.140 -1.326 RESID 138 (N): CB 40.837 40.837 39.778 1.059 RESID 138 (N): H 8.343 8.343 8.200 0.143 RESID 139 (I): N 120.703 120.703 120.324 0.379 RESID 139 (I): HA 4.344 4.344 4.247 0.097 RESID 139 (I): C 175.241 175.241 174.749 0.492 RESID 139 (I): CA 60.792 60.792 60.483 0.308 RESID 139 (I): CB 40.274 40.274 40.385 -0.111 RESID 139 (I): H 7.167 7.167 7.370 -0.203 RESID 140 (S): N 123.284 123.284 120.002 3.282 RESID 140 (S): HA 4.345 4.345 4.538 -0.193 RESID 140 (S): CA 58.095 58.095 57.814 0.281 RESID 140 (S): CB 65.370 65.370 64.352 1.018 RESID 140 (S): H 8.727 8.727 8.465 0.262 RESID 142 (T): N 113.868 113.868 115.650 -1.782 RESID 142 (T): HA 3.976 3.976 4.218 -0.242 RESID 142 (T): C 177.559 177.559 176.758 0.801 RESID 142 (T): CA 66.007 66.007 65.886 0.121 RESID 142 (T): CB 68.530 68.530 68.452 0.078 RESID 142 (T): H 8.243 8.243 8.206 0.037 RESID 143 (S): N 120.786 120.786 117.876 2.910 RESID 143 (S): C 175.844 175.844 176.806 -0.962 RESID 143 (S): CA 62.102 62.102 62.438 -0.336 RESID 143 (S): CB 63.086 63.086 62.616 0.470 RESID 143 (S): H 7.915 7.915 8.255 -0.340 RESID 144 (T): N 120.946 120.946 118.554 2.392 RESID 144 (T): HA 4.299 4.299 4.066 0.233 RESID 144 (T): C 175.874 175.874 175.922 -0.048 RESID 144 (T): CA 67.487 67.487 66.625 0.862 RESID 144 (T): CB 68.485 68.485 68.781 -0.296 RESID 144 (T): H 8.746 8.746 8.487 0.259 RESID 145 (N): N 120.069 120.069 119.387 0.682 RESID 145 (N): HA 4.308 4.308 4.371 -0.063 RESID 145 (N): C 177.917 177.917 177.515 0.402 RESID 145 (N): CA 56.337 56.337 56.824 -0.487 RESID 145 (N): CB 38.100 38.100 38.519 -0.419 RESID 145 (N): H 7.940 7.940 7.955 -0.015 RESID 146 (S): N 116.905 116.905 116.360 0.545 RESID 146 (S): HA 3.936 3.936 4.202 -0.266 RESID 146 (S): C 176.963 176.963 176.616 0.347 RESID 146 (S): CA 61.997 61.997 61.856 0.141 RESID 146 (S): CB 62.879 62.879 62.725 0.154 RESID 146 (S): H 7.951 7.951 7.872 0.079 RESID 147 (L): N 123.253 123.253 122.629 0.624 RESID 147 (L): HA 3.875 3.875 4.004 -0.129 RESID 147 (L): C 178.726 178.726 178.374 0.352 RESID 147 (L): CA 58.580 58.580 57.666 0.915 RESID 147 (L): CB 40.860 40.860 41.849 -0.989 RESID 147 (L): H 8.168 8.168 7.661 0.507 RESID 148 (Q): N 118.212 118.212 118.205 0.007 RESID 148 (Q): HA 3.817 3.817 3.922 -0.105 RESID 148 (Q): C 179.686 179.686 178.584 1.102 RESID 148 (Q): CA 59.243 59.243 59.126 0.117 RESID 148 (Q): CB 27.720 27.720 28.259 -0.539 RESID 148 (Q): H 8.295 8.295 8.908 -0.613 RESID 149 (K): N 120.770 120.770 120.201 0.569 RESID 149 (K): HA 3.901 3.901 3.953 -0.052 RESID 149 (K): C 178.006 178.006 179.048 -1.042 RESID 149 (K): CA 59.532 59.532 59.551 -0.019 RESID 149 (K): CB 31.892 31.892 32.198 -0.306 RESID 149 (K): H 7.955 7.955 7.994 -0.039 RESID 150 (R): N 119.244 119.244 119.327 -0.083 RESID 150 (R): HA 3.840 3.840 3.929 -0.089 RESID 150 (R): C 178.858 178.858 178.706 0.152 RESID 150 (R): CA 59.371 59.371 59.208 0.163 RESID 150 (R): CB 28.804 28.804 29.931 -1.127 RESID 150 (R): H 7.020 7.020 7.561 -0.541 RESID 151 (I): N 121.183 121.183 119.861 1.322 RESID 151 (I): HA 3.359 3.359 3.377 -0.018 RESID 151 (I): C 177.327 177.327 177.426 -0.099 RESID 151 (I): CA 67.196 67.196 65.141 2.055 RESID 151 (I): CB 38.272 38.272 37.429 0.843 RESID 151 (I): H 7.574 7.574 7.616 -0.042 RESID 152 (K): N 119.521 119.521 120.403 -0.882 RESID 152 (K): HA 3.773 3.773 3.792 -0.019 RESID 152 (K): C 178.016 178.016 178.364 -0.348 RESID 152 (K): CA 59.830 59.830 59.995 -0.165 RESID 152 (K): CB 31.581 31.581 32.304 -0.723 RESID 152 (K): H 7.629 7.629 7.726 -0.097 RESID 153 (Y): N 120.178 120.178 120.523 -0.345 RESID 153 (Y): HA 4.072 4.072 4.101 -0.029 RESID 153 (Y): C 178.195 178.195 177.870 0.325 RESID 153 (Y): CA 61.316 61.316 61.868 -0.552 RESID 153 (Y): CB 37.273 37.273 38.377 -1.104 RESID 153 (Y): H 8.407 8.407 7.821 0.586 RESID 154 (C): N 117.013 117.013 118.121 -1.108 RESID 154 (C): HA 4.072 4.072 4.259 -0.187 RESID 154 (C): C 176.827 176.827 176.890 -0.063 RESID 154 (C): CA 65.780 65.780 62.374 3.405 RESID 154 (C): CB 28.160 28.160 27.041 1.119 RESID 154 (C): H 8.291 8.291 7.719 0.572 RESID 155 (K): N 118.753 118.753 121.127 -2.374 RESID 155 (K): HA 3.671 3.671 3.852 -0.181 RESID 155 (K): C 179.904 179.904 178.866 1.038 RESID 155 (K): CA 60.484 60.484 59.517 0.967 RESID 155 (K): CB 31.943 31.943 32.184 -0.241 RESID 155 (K): H 7.934 7.934 7.956 -0.022 RESID 156 (I): N 123.873 123.873 120.404 3.469 RESID 156 (I): HA 3.584 3.584 3.518 0.066 RESID 156 (I): C 179.501 179.501 177.420 2.081 RESID 156 (I): CA 65.240 65.240 65.511 -0.271 RESID 156 (I): CB 37.642 37.642 37.822 -0.180 RESID 156 (I): H 8.314 8.314 8.408 -0.094 RESID 157 (Y): N 121.132 121.132 119.992 1.140 RESID 157 (Y): HA 4.165 4.165 3.945 0.220 RESID 157 (Y): C 178.558 178.558 177.483 1.075 RESID 157 (Y): CA 62.110 62.110 61.980 0.130 RESID 157 (Y): H 8.442 8.442 7.695 0.747 RESID 158 (L): N 120.964 120.964 119.880 1.084 RESID 158 (L): HA 3.912 3.912 3.858 0.054 RESID 158 (L): C 180.130 180.130 178.698 1.432 RESID 158 (L): CA 58.686 58.686 57.916 0.770 RESID 158 (L): CB 41.730 41.730 41.567 0.163 RESID 158 (L): H 8.469 8.469 7.861 0.608 RESID 159 (S): N 116.653 116.653 115.599 1.054 RESID 159 (S): HA 4.246 4.246 4.069 0.177 RESID 159 (S): CA 61.460 61.460 62.047 -0.587 RESID 159 (S): CB 62.849 62.849 62.528 0.321 RESID 159 (S): H 7.758 7.758 8.500 -0.742 RESID 160 (K): CA 57.373 57.373 59.395 -2.022 RESID 160 (K): CB 29.832 29.832 32.208 -2.376 RESID 160 (K): H 8.425 8.425 7.800 0.625 RESID 161 (L): N 121.686 121.686 119.273 2.413 RESID 161 (L): HA 4.163 4.163 3.735 0.428 RESID 161 (L): C 180.224 180.224 179.074 1.150 RESID 161 (L): CA 57.584 57.584 57.218 0.367 RESID 161 (L): CB 41.462 41.462 41.425 0.037 RESID 161 (L): H 8.323 8.323 7.824 0.499 RESID 162 (A): N 123.102 123.102 122.511 0.591 RESID 162 (A): HA 4.130 4.130 4.053 0.077 RESID 162 (A): C 179.487 179.487 178.984 0.503 RESID 162 (A): CA 54.744 54.744 54.616 0.128 RESID 162 (A): CB 18.403 18.403 18.445 -0.042 RESID 162 (A): H 7.978 7.978 7.917 0.061 RESID 163 (K): N 116.069 116.069 116.308 -0.239 RESID 163 (K): HA 4.223 4.223 4.201 0.022 RESID 163 (K): C 176.987 176.987 177.106 -0.119 RESID 163 (K): CA 56.606 56.606 56.346 0.260 RESID 163 (K): CB 33.206 33.206 32.705 0.501 RESID 163 (K): H 7.697 7.697 7.576 0.121 RESID 164 (G): N 108.540 108.540 107.090 1.450 RESID 164 (G): C 174.721 174.721 174.222 0.499 RESID 164 (G): CA 45.791 45.791 45.042 0.749 RESID 164 (G): H 7.772 7.772 7.802 -0.030 RESID 165 (E): N 119.886 119.886 121.171 -1.285 RESID 165 (E): HA 4.050 4.050 4.296 -0.246 RESID 165 (E): C 176.027 176.027 174.881 1.146 RESID 165 (E): CA 56.853 56.853 55.549 1.304 RESID 165 (E): CB 30.338 30.338 30.233 0.105 RESID 165 (E): H 8.065 8.065 7.718 0.347 RESID 166 (I): N 117.926 117.926 122.639 -4.713 RESID 166 (I): HA 3.902 3.902 4.058 -0.156 RESID 166 (I): C 174.138 174.138 173.913 0.225 RESID 166 (I): CA 60.455 60.455 60.059 0.396 RESID 166 (I): CB 40.202 40.202 40.749 -0.547 RESID 166 (I): H 7.282 7.282 7.714 -0.432 N HA C CA CB H RESID 3 (S): 1.148 0.041 0.856 -1.648 0.004 -0.581 RESID 4 (N): 3.091 -0.135 -1.028 -0.327 0.248 -0.180 RESID 5 (A): -0.027 -0.541 -0.905 0.889 -0.573 0.956 RESID 6 (A): -4.084 -0.183 1.042 0.234 -0.310 -0.229 RESID 7 (R): 2.099 -0.198 0.591 0.964 -0.389 -0.419 RESID 8 (V): 3.369 -0.470 -0.292 0.898 0.046 0.401 RESID 9 (V): -0.322 -0.265 0.011 0.370 0.353 0.096 RESID 10 (A): 0.909 -0.068 1.322 -0.180 -0.334 -0.026 RESID 11 (T): 5.720 -0.263 -0.734 0.777 -0.447 0.440 RESID 12 (A): 0.193 0.205 -0.036 0.715 0.955 0.272 RESID 13 (K): -1.501 ----- 0.902 -0.933 -0.757 -0.039 RESID 14 (D): 1.890 -0.108 0.762 0.542 -0.626 -0.034 RESID 15 (F): 1.106 0.136 0.324 0.722 -1.256 -0.623 RESID 16 (D): 1.622 -0.390 0.966 1.202 1.010 0.098 RESID 17 (K): 0.017 -0.058 0.476 0.248 0.075 0.080 RESID 18 (V): -6.613 0.486 -0.427 -2.260 -0.722 -0.352 RESID 19 (G): 1.528 ----- 0.283 0.550 ----- 0.039 RESID 20 (L): 3.790 -0.201 0.709 -0.490 0.375 0.057 RESID 21 (G): -2.201 ----- 0.581 0.219 ----- 0.118 RESID 22 (I): -0.820 0.202 -1.267 -1.780 -0.980 0.733 RESID 23 (I): 0.606 -0.086 0.223 1.147 -0.030 -0.652 RESID 24 (G): -5.030 ----- -0.512 0.726 ----- -0.478 RESID 25 (Y): 0.794 -0.401 -0.831 -0.703 -0.444 -0.286 RESID 26 (Y): -2.892 -0.191 1.232 2.409 -1.480 -0.323 RESID 27 (L): -0.135 0.225 ----- 0.244 1.360 -0.318 RESID 28 (Q): -0.101 -0.295 -1.509 0.199 1.433 -0.316 RESID 29 (L): 2.180 0.188 ----- 0.977 0.647 0.458 RESID 30 (Y): -0.876 ----- -1.674 -1.664 0.739 0.468 RESID 31 (A): -0.697 -0.492 -0.032 0.193 -0.360 0.195 RESID 32 (V): -0.254 -0.292 ----- 1.303 -0.446 0.460 RESID 33 (E): -1.581 0.164 1.199 0.820 ----- -0.126 RESID 34 (L): -0.420 -0.228 1.596 0.044 -0.222 0.501 RESID 35 (I): 2.964 -0.293 1.085 0.786 0.811 0.751 RESID 36 (L): -1.330 -0.042 -0.009 -0.809 -2.156 0.645 RESID 37 (S): 2.602 -0.226 -1.306 1.114 0.143 -0.123 RESID 38 (E): 0.693 0.130 -0.249 -0.405 -0.522 -0.379 RESID 39 (E): 3.874 -0.130 0.906 1.376 -0.315 0.144 RESID 40 (D): -0.892 0.084 -0.897 -1.853 -0.836 -0.037 RESID 41 (R): -1.778 -0.211 -0.012 0.412 -0.865 -0.447 RESID 42 (S): 4.067 -0.513 ----- -1.440 1.799 0.299 RESID 43 (Q): ----- -0.007 0.798 0.495 -0.659 ----- RESID 44 (E): 1.006 0.088 1.293 0.848 -0.677 1.123 RESID 45 (M): 2.860 0.190 2.430 -1.088 -0.088 -0.064 RESID 46 (T): 5.787 0.113 ----- 1.108 0.596 0.693 RESID 47 (A): ----- 0.021 0.607 0.337 -0.355 0.004 RESID 48 (L): 2.984 0.237 -0.164 0.319 -0.699 0.029 RESID 49 (A): -1.569 -0.206 -0.782 0.385 -0.201 0.644 RESID 50 (T): -1.929 0.066 -1.495 -0.559 0.217 0.068 RESID 51 (E): 0.407 0.048 1.103 -0.052 -0.071 0.189 RESID 52 (L): 1.539 0.063 ----- 0.379 0.271 0.642 RESID 53 (L): -0.454 ----- 1.315 ----- ----- 0.589 RESID 54 (D): 1.509 ----- 0.626 ----- ----- -0.010 RESID 55 (T): 2.899 -0.281 ----- 0.397 -0.647 0.596 RESID 56 (I): 1.860 0.113 ----- 0.002 0.503 1.236 RESID 57 (E): ----- ----- ----- ----- 0.154 ----- RESID 58 (A): ----- -0.123 0.423 0.431 -0.432 -0.699 RESID 59 (F): 2.021 0.055 ----- 1.535 0.668 -0.454 RESID 60 (K): ----- 0.366 0.595 1.019 0.059 ----- RESID 61 (K): 2.388 -0.232 0.994 1.756 0.651 0.187 RESID 62 (E): -0.249 -0.097 0.290 -0.237 -0.303 0.179 RESID 63 (I): 1.387 -0.157 0.421 -1.137 -1.904 0.260 RESID 64 (G): 0.633 ----- 0.283 -0.269 ----- -0.288 RESID 65 (G): 1.331 ----- -1.009 0.226 ----- -0.352 RESID 66 (E): 0.094 0.073 -1.588 -1.818 0.560 0.480 RESID 67 (S): 1.062 -0.023 -1.988 -1.888 1.076 -0.204 RESID 68 (E): 2.326 0.115 -0.584 -1.742 0.676 -0.289 RESID 69 (A): 4.248 0.152 -0.187 -1.242 0.497 0.567 RESID 70 (E): 2.760 -0.272 1.343 1.710 -0.904 0.759 RESID 71 (D): -2.626 0.197 -0.611 -1.050 1.045 -0.684 RESID 72 (S): 2.278 0.209 -1.104 -2.928 1.025 -0.433 RESID 73 (D): 0.021 0.448 -1.053 -2.704 1.504 -0.152 RESID 74 (K): 3.156 0.074 -1.459 -1.707 -0.350 0.970 RESID 75 (S): 0.466 0.089 -0.515 -1.906 0.132 0.634 RESID 76 (L): 2.498 0.205 -0.809 -1.324 0.150 0.209 RESID 77 (H): 1.576 0.042 -0.733 -0.838 0.370 0.090 RESID 78 (V): 1.821 0.071 ----- -1.306 0.023 -0.187 RESID 79 (M): 1.221 -0.072 -1.612 -0.931 0.513 0.236 RESID 80 (N): -1.342 -0.717 -0.407 0.942 0.254 -0.695 RESID 81 (T): -3.225 -0.168 -0.700 -1.075 0.108 -0.518 RESID 82 (L): -1.265 -0.106 -0.370 -0.644 -0.130 -0.278 RESID 83 (I): 2.437 0.320 -0.576 -0.332 -0.536 -0.113 RESID 84 (H): 1.335 0.138 0.487 0.962 0.571 -0.545 RESID 85 (D): 2.080 -0.197 -0.879 0.200 0.105 0.577 RESID 86 (Q): -4.066 -0.136 0.767 -1.396 -0.279 0.336 RESID 87 (E): 3.187 0.010 -0.293 -0.105 -0.488 -0.176 RESID 88 (K): -0.501 -0.305 1.579 0.673 -0.125 -0.517 RESID 89 (A): 2.166 -0.306 -1.834 0.649 0.473 0.826 RESID 90 (K): -0.134 0.594 -0.313 0.006 -1.687 -0.568 RESID 91 (I): -2.217 -0.266 0.467 -0.289 0.985 -0.292 RESID 92 (Y): -0.162 0.020 0.994 -1.026 0.643 -0.015 RESID 93 (M): 0.960 -0.111 1.712 -1.683 -1.904 0.275 RESID 94 (L): 3.453 -0.013 -0.661 0.735 0.196 0.219 RESID 95 (N): 1.272 -0.114 ----- 0.160 -0.467 0.341 RESID 96 (F): ----- 0.206 ----- 0.527 ----- 0.275 RESID 97 (T): 2.958 -0.567 -0.760 1.490 ----- -0.462 RESID 98 (M): -1.300 0.059 0.251 -2.749 -2.669 0.524 RESID 99 (S): -1.064 -0.020 -0.049 0.780 -0.120 -0.756 RESID 100 (L): 0.426 -0.399 -0.423 0.076 -0.104 -1.083 RESID 101 (Y): 0.688 0.024 -0.291 -0.398 0.549 0.442 RESID 102 (N): -0.147 -0.103 1.470 -0.062 0.068 0.435 RESID 103 (E): 0.239 0.029 1.194 -0.031 -0.097 -0.175 RESID 104 (K): 0.909 -0.140 -0.730 -2.243 -3.177 0.461 RESID 105 (L): 0.534 0.175 2.783 0.003 -0.476 0.221 RESID 106 (K): 1.659 0.108 -0.477 -0.624 -0.116 -0.506 RESID 107 (Q): 2.329 -0.094 -0.962 -0.274 -1.687 -0.130 RESID 108 (L): 0.854 0.064 1.108 1.087 -0.450 0.376 RESID 109 (K): 1.876 0.050 -0.211 0.065 -0.492 -0.263 RESID 110 (D): 0.546 -0.005 0.594 0.907 0.965 -0.580 RESID 111 (G): 4.693 ----- ----- -0.708 ----- 0.715 RESID 112 (P): ----- 0.380 -0.515 -0.888 2.129 ----- RESID 113 (W): 1.599 -0.009 -1.075 0.479 -3.225 0.382 RESID 114 (D): -0.958 -0.049 ----- -0.724 -1.203 -1.389 RESID 115 (V): -0.811 -0.076 0.266 -0.171 -0.276 -0.284 RESID 116 (M): 1.996 0.100 0.817 -1.471 -1.419 -0.459 RESID 117 (L): 6.225 0.208 -0.917 0.651 -1.149 0.674 RESID 118 (K): -0.017 -0.168 -1.070 0.317 -0.102 -0.190 RESID 119 (R): -1.019 -0.065 1.418 0.210 -0.144 0.288 RESID 120 (S): 1.847 -0.116 -0.595 0.972 0.573 0.734 RESID 121 (L): 2.307 0.165 0.843 1.153 -0.648 0.590 RESID 122 (W): 0.383 -0.061 -1.333 0.296 0.581 0.014 RESID 123 (C): 0.840 -0.112 -0.065 -1.371 -1.423 0.008 RESID 124 (C): -2.792 -0.266 -0.985 0.232 -0.156 0.060 RESID 125 (I): -0.140 -0.117 1.572 1.855 0.144 -0.139 RESID 126 (D): 4.272 0.159 -0.693 1.369 0.107 0.957 RESID 127 (L): 2.335 0.048 0.776 0.557 0.608 1.169 RESID 128 (F): -1.297 0.168 0.570 -1.466 0.440 0.943 RESID 129 (S): -0.309 -0.327 -1.799 0.860 ----- -0.332 RESID 130 (C): 5.152 -0.175 -1.593 -2.344 0.039 -0.119 RESID 131 (I): 0.708 -0.534 -0.876 -0.173 1.317 -0.121 RESID 132 (L): -5.189 -0.177 0.057 -1.257 0.390 -0.609 RESID 133 (H): -0.071 -0.289 0.186 0.263 2.559 -0.102 RESID 134 (L): -5.426 -0.435 0.714 -0.600 -2.570 0.722 RESID 135 (W): -0.913 0.300 -2.506 1.406 -1.958 -1.032 RESID 136 (K): -2.637 -0.187 -0.149 0.049 0.981 -1.081 RESID 137 (E): 0.293 -0.031 -0.549 -0.497 0.071 0.185 RESID 138 (N): -0.333 0.102 -1.519 -1.326 1.059 0.143 RESID 139 (I): 0.379 0.097 0.492 0.308 -0.111 -0.203 RESID 140 (S): 3.282 -0.193 ----- 0.281 1.018 0.262 RESID 142 (T): -1.782 -0.242 0.801 0.121 0.078 0.037 RESID 143 (S): 2.910 ----- -0.962 -0.336 0.470 -0.340 RESID 144 (T): 2.392 0.233 -0.048 0.862 -0.296 0.259 RESID 145 (N): 0.682 -0.063 0.402 -0.487 -0.419 -0.015 RESID 146 (S): 0.545 -0.266 0.347 0.141 0.154 0.079 RESID 147 (L): 0.624 -0.129 0.352 0.915 -0.989 0.507 RESID 148 (Q): 0.007 -0.105 1.102 0.117 -0.539 -0.613 RESID 149 (K): 0.569 -0.052 -1.042 -0.019 -0.306 -0.039 RESID 150 (R): -0.083 -0.089 0.152 0.163 -1.127 -0.541 RESID 151 (I): 1.322 -0.018 -0.099 2.055 0.843 -0.042 RESID 152 (K): -0.882 -0.019 -0.348 -0.165 -0.723 -0.097 RESID 153 (Y): -0.345 -0.029 0.325 -0.552 -1.104 0.586 RESID 154 (C): -1.108 -0.187 -0.063 3.405 1.119 0.572 RESID 155 (K): -2.374 -0.181 1.038 0.967 -0.241 -0.022 RESID 156 (I): 3.469 0.066 2.081 -0.271 -0.180 -0.094 RESID 157 (Y): 1.140 0.220 1.075 0.130 ----- 0.747 RESID 158 (L): 1.084 0.054 1.432 0.770 0.163 0.608 RESID 159 (S): 1.054 0.177 ----- -0.587 0.321 -0.742 RESID 160 (K): ----- ----- ----- -2.022 -2.376 0.625 RESID 161 (L): 2.413 0.428 1.150 0.367 0.037 0.499 RESID 162 (A): 0.591 0.077 0.503 0.128 -0.042 0.061 RESID 163 (K): -0.239 0.022 -0.119 0.260 0.501 0.121 RESID 164 (G): 1.450 ----- 0.499 0.749 ----- -0.030 RESID 165 (E): -1.285 -0.246 1.146 1.304 0.105 0.347 RESID 166 (I): -4.713 -0.156 0.225 0.396 -0.547 -0.432 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 156 Average Difference: -0.599 +/- 2.192 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 150 Average Difference: 0.047 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.977 ppm Count: 146 Average Difference: -0.041 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 161 Average Difference: 0.035 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 150 Average Difference: 0.122 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 160 Average Difference: -0.055 +/- 0.487 ppm