For BMRB entry 25061: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.504 -0.185 RESID 3 (T): HA 4.820 4.820 4.258 0.562 RESID 3 (T): C 172.374 172.374 173.683 -1.309 RESID 3 (T): CA 62.760 62.760 61.033 1.727 RESID 3 (T): CB 71.441 71.441 70.107 1.334 RESID 4 (V): N 126.881 126.881 124.735 2.146 RESID 4 (V): HA 4.568 4.568 4.674 -0.106 RESID 4 (V): C 173.116 173.116 174.760 -1.644 RESID 4 (V): CA 60.455 60.455 61.748 -1.293 RESID 4 (V): CB 33.800 33.800 32.688 1.112 RESID 4 (V): H 9.097 9.097 8.685 0.412 RESID 5 (V): N 127.172 127.172 123.100 4.072 RESID 5 (V): HA 4.887 4.887 5.473 -0.586 RESID 5 (V): C 174.091 174.091 175.087 -0.996 RESID 5 (V): CA 60.118 60.118 58.964 1.154 RESID 5 (V): CB 32.935 32.935 33.531 -0.596 RESID 5 (V): H 8.811 8.811 8.842 -0.031 RESID 6 (I): N 127.577 127.577 128.809 -1.232 RESID 6 (I): HA 4.620 4.620 4.561 0.059 RESID 6 (I): C 173.328 173.328 175.578 -2.250 RESID 6 (I): CA 59.832 59.832 59.552 0.280 RESID 6 (I): CB 39.930 39.930 38.392 1.538 RESID 6 (I): H 9.210 9.210 8.548 0.662 RESID 7 (V): N 129.024 129.024 130.060 -1.036 RESID 7 (V): HA 4.805 4.805 4.630 0.175 RESID 7 (V): C 173.561 173.561 175.269 -1.708 RESID 7 (V): CA 60.849 60.849 62.029 -1.180 RESID 7 (V): CB 32.360 32.360 31.498 0.862 RESID 7 (V): H 9.294 9.294 8.246 1.048 RESID 8 (V): N 125.318 125.318 130.248 -4.930 RESID 8 (V): HA 5.396 5.396 5.473 -0.077 RESID 8 (V): C 175.723 175.723 175.190 0.533 RESID 8 (V): CA 59.617 59.617 60.473 -0.856 RESID 8 (V): CB 34.915 34.915 34.696 0.219 RESID 8 (V): H 8.898 8.898 8.825 0.073 RESID 9 (S): N 116.544 116.544 120.465 -3.921 RESID 9 (S): HA 4.724 4.724 4.892 -0.168 RESID 9 (S): C 174.552 174.552 174.519 0.033 RESID 9 (S): CA 57.419 57.419 56.598 0.821 RESID 9 (S): CB 64.998 64.998 66.043 -1.046 RESID 9 (S): H 7.833 7.833 8.045 -0.212 RESID 10 (N): HA 4.912 4.912 4.590 0.322 RESID 10 (N): C 176.170 176.170 175.137 1.033 RESID 10 (N): CA 54.141 54.141 56.142 -2.001 RESID 10 (N): CB 38.626 38.626 38.654 -0.028 RESID 11 (D): N 120.164 120.164 117.402 2.762 RESID 11 (D): HA 4.843 4.843 4.717 0.126 RESID 11 (D): C 176.148 176.148 177.095 -0.947 RESID 11 (D): CA 52.620 52.620 53.346 -0.726 RESID 11 (D): CB 42.631 42.631 42.572 0.059 RESID 11 (D): H 8.142 8.142 8.112 0.030 RESID 12 (E): N 127.184 127.184 124.104 3.080 RESID 12 (E): HA 3.853 3.853 4.042 -0.189 RESID 12 (E): C 177.853 177.853 178.624 -0.771 RESID 12 (E): CA 59.547 59.547 59.604 -0.057 RESID 12 (E): CB 29.819 29.819 29.949 -0.130 RESID 12 (E): H 9.152 9.152 8.809 0.343 RESID 13 (R): N 119.026 119.026 119.337 -0.311 RESID 13 (R): HA 4.103 4.103 4.075 0.028 RESID 13 (R): C 179.151 179.151 178.997 0.154 RESID 13 (R): CA 58.943 58.943 58.951 -0.008 RESID 13 (R): CB 28.757 28.757 29.770 -1.013 RESID 13 (R): H 8.389 8.389 7.828 0.561 RESID 14 (I): N 119.238 119.238 120.438 -1.200 RESID 14 (I): HA 3.601 3.601 3.843 -0.242 RESID 14 (I): C 177.905 177.905 177.801 0.104 RESID 14 (I): CA 64.666 64.666 63.609 1.057 RESID 14 (I): CB 36.780 36.780 36.739 0.042 RESID 14 (I): H 7.254 7.254 7.741 -0.487 RESID 15 (L): N 117.008 117.008 119.870 -2.862 RESID 15 (L): HA 3.921 3.921 4.123 -0.202 RESID 15 (L): C 178.062 178.062 179.557 -1.495 RESID 15 (L): CA 58.411 58.411 58.035 0.376 RESID 15 (L): CB 41.169 41.169 41.448 -0.279 RESID 15 (L): H 7.412 7.412 7.631 -0.219 RESID 16 (E): N 117.637 117.637 118.947 -1.310 RESID 16 (E): HA 3.701 3.701 3.927 -0.226 RESID 16 (E): C 179.182 179.182 178.739 0.443 RESID 16 (E): CA 59.417 59.417 59.412 0.005 RESID 16 (E): CB 29.459 29.459 29.022 0.437 RESID 16 (E): H 7.981 7.981 8.072 -0.090 RESID 17 (E): N 119.759 119.759 121.599 -1.840 RESID 17 (E): HA 4.016 4.016 4.290 -0.274 RESID 17 (E): C 179.949 179.949 179.178 0.771 RESID 17 (E): CA 59.195 59.195 59.088 0.107 RESID 17 (E): CB 29.540 29.540 29.699 -0.159 RESID 17 (E): H 8.248 8.248 7.986 0.262 RESID 18 (L): N 119.764 119.764 119.133 0.631 RESID 18 (L): HA 4.081 4.081 4.161 -0.080 RESID 18 (L): C 177.620 177.620 178.988 -1.368 RESID 18 (L): CA 57.678 57.678 57.787 -0.109 RESID 18 (L): CB 41.110 41.110 41.505 -0.395 RESID 18 (L): H 8.486 8.486 8.435 0.051 RESID 19 (L): N 123.102 123.102 120.745 2.357 RESID 19 (L): HA 3.662 3.662 3.394 0.268 RESID 19 (L): C 178.343 178.343 178.140 0.203 RESID 19 (L): CA 59.236 59.236 58.195 1.041 RESID 19 (L): CB 40.651 40.651 41.218 -0.567 RESID 19 (L): H 7.870 7.870 7.528 0.342 RESID 20 (E): N 117.884 117.884 118.629 -0.745 RESID 20 (E): HA 3.904 3.904 3.902 0.002 RESID 20 (E): C 177.707 177.707 179.225 -1.518 RESID 20 (E): CA 59.392 59.392 59.487 -0.095 RESID 20 (E): CB 28.977 28.977 29.439 -0.462 RESID 20 (E): H 7.497 7.497 7.652 -0.155 RESID 21 (V): N 117.709 117.709 120.173 -2.464 RESID 21 (V): HA 3.624 3.624 3.654 -0.030 RESID 21 (V): C 178.523 178.523 178.011 0.512 RESID 21 (V): CA 66.197 66.197 66.538 -0.341 RESID 21 (V): CB 31.147 31.147 31.815 -0.668 RESID 21 (V): H 7.514 7.514 7.682 -0.168 RESID 22 (V): N 121.233 121.233 118.781 2.452 RESID 22 (V): HA 3.446 3.446 3.646 -0.200 RESID 22 (V): C 176.868 176.868 178.003 -1.135 RESID 22 (V): CA 67.013 67.013 66.245 0.768 RESID 22 (V): CB 31.314 31.314 31.756 -0.442 RESID 22 (V): H 7.863 7.863 7.471 0.392 RESID 23 (L): N 118.101 118.101 119.930 -1.829 RESID 23 (L): HA 4.065 4.065 4.017 0.048 RESID 23 (L): C 179.701 179.701 178.544 1.157 RESID 23 (L): CA 57.296 57.296 57.764 -0.467 RESID 23 (L): CB 41.704 41.704 42.150 -0.446 RESID 23 (L): H 8.151 8.151 8.482 -0.331 RESID 24 (K): N 114.622 114.622 116.783 -2.161 RESID 24 (K): HA 4.137 4.137 4.115 0.022 RESID 24 (K): C 178.062 178.062 178.900 -0.838 RESID 24 (K): CA 57.368 57.368 58.500 -1.132 RESID 24 (K): CB 32.594 32.594 32.012 0.582 RESID 24 (K): H 7.823 7.823 7.671 0.152 RESID 25 (S): N 115.474 115.474 115.992 -0.518 RESID 25 (S): HA 4.377 4.377 4.317 0.060 RESID 25 (S): C 174.520 174.520 174.322 0.198 RESID 25 (S): CA 61.049 61.049 60.540 0.509 RESID 25 (S): CB 63.777 63.777 64.040 -0.263 RESID 25 (S): H 7.798 7.798 7.658 0.140 RESID 26 (D): N 117.424 117.424 117.939 -0.515 RESID 26 (D): HA 4.886 4.886 4.923 -0.037 RESID 26 (D): C 173.521 173.521 174.037 -0.516 RESID 26 (D): CA 52.048 52.048 52.957 -0.909 RESID 26 (D): CB 42.202 42.202 43.107 -0.905 RESID 26 (D): H 7.990 7.990 7.975 0.015 RESID 27 (P): HA 4.645 4.645 4.670 -0.025 RESID 27 (P): C 177.016 177.016 176.723 0.293 RESID 27 (P): CA 63.601 63.601 63.694 -0.093 RESID 27 (P): CB 32.173 32.173 32.611 -0.438 RESID 28 (N): N 115.839 115.839 116.696 -0.857 RESID 28 (N): HA 4.692 4.692 4.741 -0.049 RESID 28 (N): C 175.701 175.701 175.370 0.331 RESID 28 (N): CA 53.472 53.472 54.202 -0.730 RESID 28 (N): CB 39.213 39.213 39.825 -0.612 RESID 28 (N): H 8.608 8.608 8.150 0.458 RESID 29 (V): N 120.770 120.770 122.338 -1.568 RESID 29 (V): HA 3.815 3.815 4.053 -0.238 RESID 29 (V): C 175.023 175.023 175.782 -0.759 RESID 29 (V): CA 62.552 62.552 63.233 -0.681 RESID 29 (V): CB 32.147 32.147 31.221 0.926 RESID 29 (V): H 7.428 7.428 7.772 -0.344 RESID 30 (K): N 127.345 127.345 129.555 -2.210 RESID 30 (K): HA 4.479 4.479 4.340 0.139 RESID 30 (K): C 174.777 174.777 176.424 -1.647 RESID 30 (K): CA 55.204 55.204 54.866 0.338 RESID 30 (K): CB 31.949 31.949 30.732 1.217 RESID 30 (K): H 8.457 8.457 8.270 0.187 RESID 31 (T): N 113.552 113.552 117.372 -3.820 RESID 31 (T): HA 5.723 5.723 5.122 0.601 RESID 31 (T): C 174.593 174.593 174.828 -0.235 RESID 31 (T): CA 59.030 59.030 61.218 -2.188 RESID 31 (T): CB 72.206 72.206 68.924 3.282 RESID 31 (T): H 8.164 8.164 8.254 -0.090 RESID 32 (V): N 119.206 119.206 127.768 -8.562 RESID 32 (V): HA 4.405 4.405 4.313 0.092 RESID 32 (V): C 172.663 172.663 175.191 -2.528 RESID 32 (V): CA 61.072 61.072 61.101 -0.029 RESID 32 (V): CB 35.051 35.051 33.244 1.807 RESID 32 (V): H 8.615 8.615 8.910 -0.295 RESID 33 (R): N 130.278 130.278 128.194 2.084 RESID 33 (R): HA 5.331 5.331 4.725 0.606 RESID 33 (R): C 173.836 173.836 175.928 -2.092 RESID 33 (R): CA 54.150 54.150 56.549 -2.399 RESID 33 (R): CB 30.028 30.028 30.340 -0.312 RESID 33 (R): H 8.996 8.996 8.896 0.100 RESID 34 (T): N 121.695 121.695 117.751 3.944 RESID 34 (T): HA 4.483 4.483 4.352 0.131 RESID 34 (T): C 169.769 169.769 173.774 -4.005 RESID 34 (T): CA 60.814 60.814 62.333 -1.519 RESID 34 (T): CB 67.402 67.402 70.132 -2.730 RESID 34 (T): H 8.126 8.126 8.500 -0.374 RESID 35 (D): N 122.198 122.198 119.527 2.671 RESID 35 (D): HA 4.824 4.824 4.214 0.610 RESID 35 (D): C 174.790 174.790 174.410 0.380 RESID 35 (D): CA 53.386 53.386 55.554 -2.168 RESID 35 (D): CB 41.848 41.848 39.796 2.052 RESID 35 (D): H 7.983 7.983 8.380 -0.397 RESID 36 (D): N 121.091 121.091 117.342 3.749 RESID 36 (D): HA 4.593 4.593 4.601 -0.008 RESID 36 (D): C 176.189 176.189 176.396 -0.207 RESID 36 (D): CA 53.055 53.055 53.193 -0.138 RESID 36 (D): CB 42.159 42.159 42.449 -0.290 RESID 36 (D): H 8.157 8.157 7.814 0.343 RESID 37 (K): N 125.839 125.839 118.615 7.224 RESID 37 (K): HA 3.722 3.722 4.265 -0.543 RESID 37 (K): C 176.870 176.870 177.914 -1.044 RESID 37 (K): CA 59.404 59.404 57.910 1.494 RESID 37 (K): CB 32.394 32.394 32.880 -0.486 RESID 37 (K): H 8.843 8.843 8.383 0.460 RESID 38 (E): N 118.369 118.369 120.334 -1.965 RESID 38 (E): HA 4.007 4.007 4.022 -0.015 RESID 38 (E): C 179.502 179.502 178.358 1.144 RESID 38 (E): CA 58.670 58.670 59.008 -0.338 RESID 38 (E): CB 28.474 28.474 29.125 -0.650 RESID 38 (E): H 8.182 8.182 7.996 0.186 RESID 39 (K): N 121.722 121.722 120.514 1.208 RESID 39 (K): HA 4.165 4.165 3.977 0.188 RESID 39 (K): C 178.500 178.500 178.198 0.302 RESID 39 (K): CA 57.736 57.736 59.705 -1.969 RESID 39 (K): CB 31.138 31.138 32.444 -1.306 RESID 39 (K): H 7.524 7.524 8.169 -0.645 RESID 40 (V): N 117.199 117.199 118.252 -1.053 RESID 40 (V): HA 3.228 3.228 3.625 -0.397 RESID 40 (V): C 177.362 177.362 178.020 -0.658 RESID 40 (V): CA 67.642 67.642 66.577 1.065 RESID 40 (V): CB 30.903 30.903 31.526 -0.622 RESID 40 (V): H 7.883 7.883 8.061 -0.178 RESID 41 (K): N 117.677 117.677 118.903 -1.226 RESID 41 (K): HA 3.442 3.442 3.734 -0.292 RESID 41 (K): C 177.686 177.686 178.910 -1.224 RESID 41 (K): CA 60.809 60.809 59.846 0.963 RESID 41 (K): CB 31.615 31.615 31.424 0.191 RESID 41 (K): H 7.567 7.567 7.386 0.181 RESID 42 (E): N 118.369 118.369 118.264 0.105 RESID 42 (E): HA 4.007 4.007 4.059 -0.052 RESID 42 (E): C 179.725 179.725 179.175 0.550 RESID 42 (E): CA 59.069 59.069 58.839 0.230 RESID 42 (E): CB 29.539 29.539 29.067 0.472 RESID 42 (E): H 7.634 7.634 7.678 -0.044 RESID 43 (E): N 117.906 117.906 119.258 -1.352 RESID 43 (E): HA 4.183 4.183 4.184 -0.001 RESID 43 (E): C 179.757 179.757 179.238 0.519 RESID 43 (E): CA 58.366 58.366 58.118 0.248 RESID 43 (E): CB 28.841 28.841 29.169 -0.328 RESID 43 (E): H 8.162 8.162 8.143 0.019 RESID 44 (I): N 122.291 122.291 120.981 1.310 RESID 44 (I): HA 3.612 3.612 3.660 -0.048 RESID 44 (I): C 177.101 177.101 177.726 -0.625 RESID 44 (I): CA 66.355 66.355 65.966 0.389 RESID 44 (I): CB 37.460 37.460 37.841 -0.381 RESID 44 (I): H 8.742 8.742 8.252 0.490 RESID 45 (E): N 119.892 119.892 120.834 -0.942 RESID 45 (E): HA 4.058 4.058 4.098 -0.040 RESID 45 (E): C 178.991 178.991 178.935 0.056 RESID 45 (E): CA 59.665 59.665 59.453 0.212 RESID 45 (E): CB 29.161 29.161 29.361 -0.200 RESID 45 (E): H 8.171 8.171 7.918 0.253 RESID 46 (K): N 118.064 118.064 118.578 -0.514 RESID 46 (K): HA 3.982 3.982 4.054 -0.072 RESID 46 (K): C 178.837 178.837 178.977 -0.140 RESID 46 (K): CA 59.741 59.741 59.441 0.300 RESID 46 (K): CB 32.443 32.443 32.218 0.225 RESID 46 (K): H 7.785 7.785 7.532 0.253 RESID 47 (A): N 121.817 121.817 122.526 -0.709 RESID 47 (A): HA 4.031 4.031 4.059 -0.028 RESID 47 (A): C 179.859 179.859 179.064 0.795 RESID 47 (A): CA 55.295 55.295 55.332 -0.037 RESID 47 (A): CB 17.656 17.656 18.540 -0.884 RESID 47 (A): H 8.123 8.123 8.003 0.120 RESID 48 (R): N 119.080 119.080 117.088 1.992 RESID 48 (R): HA 4.089 4.089 4.060 0.029 RESID 48 (R): C 180.155 180.155 178.534 1.621 RESID 48 (R): CA 59.197 59.197 58.749 0.448 RESID 48 (R): CB 29.510 29.510 29.781 -0.271 RESID 48 (R): H 8.768 8.768 8.137 0.631 RESID 49 (K): N 119.951 119.951 119.638 0.313 RESID 49 (K): HA 4.039 4.039 4.121 -0.082 RESID 49 (K): C 178.288 178.288 178.643 -0.355 RESID 49 (K): CA 58.837 58.837 58.715 0.122 RESID 49 (K): CB 32.143 32.143 32.416 -0.273 RESID 49 (K): H 8.037 8.037 7.527 0.510 RESID 50 (Q): N 115.284 115.284 115.135 0.149 RESID 50 (Q): HA 4.342 4.342 4.250 0.092 RESID 50 (Q): C 176.180 176.180 177.279 -1.099 RESID 50 (Q): CA 55.741 55.741 56.254 -0.513 RESID 50 (Q): CB 29.565 29.565 29.434 0.131 RESID 50 (Q): H 7.740 7.740 7.819 -0.079 RESID 51 (G): N 109.725 109.725 108.016 1.709 RESID 51 (G): C 174.552 174.552 173.779 0.773 RESID 51 (G): CA 46.363 46.363 45.425 0.938 RESID 51 (G): H 8.027 8.027 7.949 0.078 RESID 52 (R): N 119.064 119.064 119.625 -0.561 RESID 52 (R): HA 4.897 4.897 4.797 0.100 RESID 52 (R): C 173.123 173.123 174.076 -0.953 RESID 52 (R): CA 52.247 52.247 52.540 -0.293 RESID 52 (R): CB 32.366 32.366 31.546 0.820 RESID 52 (R): H 7.969 7.969 8.014 -0.045 RESID 53 (P): HA 4.855 4.855 4.708 0.147 RESID 53 (P): C 174.069 174.069 175.715 -1.646 RESID 53 (P): CA 61.818 61.818 62.898 -1.080 RESID 53 (P): CB 32.060 32.060 32.596 -0.536 RESID 54 (I): N 116.301 116.301 121.355 -5.054 RESID 54 (I): HA 5.238 5.238 4.436 0.802 RESID 54 (I): C 171.709 171.709 173.384 -1.675 RESID 54 (I): CA 57.774 57.774 59.516 -1.742 RESID 54 (I): CB 41.558 41.558 41.889 -0.331 RESID 54 (I): H 7.920 7.920 8.477 -0.557 RESID 55 (V): N 126.302 126.302 129.294 -2.992 RESID 55 (V): HA 4.924 4.924 5.003 -0.079 RESID 55 (V): C 173.624 173.624 174.748 -1.124 RESID 55 (V): CA 59.795 59.795 60.763 -0.968 RESID 55 (V): CB 32.828 32.828 32.764 0.063 RESID 55 (V): H 8.652 8.652 8.469 0.183 RESID 56 (I): N 127.503 127.503 127.965 -0.462 RESID 56 (I): HA 4.664 4.664 4.717 -0.053 RESID 56 (I): C 173.479 173.479 175.164 -1.685 RESID 56 (I): CA 59.007 59.007 58.768 0.239 RESID 56 (I): CB 40.285 40.285 37.988 2.297 RESID 56 (I): H 9.124 9.124 8.227 0.897 RESID 57 (F): N 125.302 125.302 128.200 -2.898 RESID 57 (F): HA 5.216 5.216 5.107 0.109 RESID 57 (F): C 174.536 174.536 175.644 -1.108 RESID 57 (F): CA 56.961 56.961 57.177 -0.216 RESID 57 (F): CB 40.429 40.429 39.258 1.171 RESID 57 (F): H 8.971 8.971 8.677 0.294 RESID 58 (I): N 126.472 126.472 123.952 2.520 RESID 58 (I): HA 4.515 4.515 4.859 -0.344 RESID 58 (I): C 173.391 173.391 174.918 -1.527 RESID 58 (I): CA 59.090 59.090 59.085 0.005 RESID 58 (I): CB 41.742 41.742 40.704 1.038 RESID 58 (I): H 9.248 9.248 8.799 0.449 RESID 59 (R): N 124.681 124.681 124.068 0.613 RESID 59 (R): HA 4.929 4.929 5.066 -0.137 RESID 59 (R): C 178.521 178.521 177.904 0.617 RESID 59 (R): CA 55.742 55.742 54.877 0.865 RESID 59 (R): CB 30.918 30.918 32.871 -1.953 RESID 59 (R): H 8.587 8.587 8.482 0.105 RESID 60 (G): N 108.848 108.848 109.140 -0.292 RESID 60 (G): C 174.775 174.775 174.766 0.009 RESID 60 (G): CA 46.967 46.967 47.280 -0.313 RESID 60 (G): H 7.732 7.732 8.373 -0.641 RESID 61 (A): N 120.877 120.877 122.748 -1.871 RESID 61 (A): HA 4.144 4.144 4.104 0.040 RESID 61 (A): C 177.769 177.769 179.540 -1.771 RESID 61 (A): CA 53.449 53.449 54.093 -0.644 RESID 61 (A): CB 18.371 18.371 18.424 -0.052 RESID 61 (A): H 7.852 7.852 8.249 -0.397 RESID 62 (Y): HA 4.800 4.800 4.189 0.611 RESID 62 (Y): CA 63.039 63.039 60.875 2.164 RESID 62 (Y): CB 37.440 37.440 37.831 -0.391 RESID 63 (E): HA 3.685 3.685 3.749 -0.064 RESID 63 (E): C 176.251 176.251 178.312 -2.061 RESID 63 (E): CA 59.258 59.258 59.254 0.004 RESID 63 (E): CB 29.412 29.412 28.938 0.474 RESID 64 (E): N 119.209 119.209 119.671 -0.462 RESID 64 (E): HA 3.901 3.901 3.539 0.362 RESID 64 (E): C 178.251 178.251 178.645 -0.394 RESID 64 (E): CA 59.212 59.212 58.692 0.520 RESID 64 (E): CB 28.645 28.645 29.012 -0.367 RESID 64 (E): H 8.878 8.878 7.559 1.319 RESID 65 (V): N 116.728 116.728 119.015 -2.287 RESID 65 (V): HA 3.982 3.982 3.806 0.176 RESID 65 (V): C 176.915 176.915 178.013 -1.098 RESID 65 (V): CA 64.609 64.609 65.625 -1.016 RESID 65 (V): CB 31.895 31.895 31.380 0.515 RESID 65 (V): H 7.652 7.652 7.848 -0.196 RESID 66 (V): N 119.462 119.462 119.253 0.209 RESID 66 (V): HA 3.314 3.314 3.620 -0.306 RESID 66 (V): C 177.142 177.142 177.718 -0.576 RESID 66 (V): CA 67.335 67.335 66.255 1.080 RESID 66 (V): CB 31.430 31.430 31.329 0.101 RESID 66 (V): H 7.896 7.896 7.662 0.234 RESID 67 (R): HA 3.628 3.628 4.095 -0.467 RESID 67 (R): C 177.841 177.841 178.070 -0.229 RESID 67 (R): CA 60.052 60.052 59.658 0.394 RESID 67 (R): CB 29.393 29.393 30.037 -0.644 RESID 68 (D): N 118.316 118.316 119.319 -1.003 RESID 68 (D): HA 4.361 4.361 4.476 -0.115 RESID 68 (D): C 178.945 178.945 178.621 0.324 RESID 68 (D): CA 57.311 57.311 57.334 -0.023 RESID 68 (D): CB 41.514 41.514 40.801 0.713 RESID 68 (D): H 7.625 7.625 8.006 -0.381 RESID 69 (I): N 119.231 119.231 118.839 0.392 RESID 69 (I): HA 3.630 3.630 3.886 -0.256 RESID 69 (I): C 177.138 177.138 177.972 -0.834 RESID 69 (I): CA 64.540 64.540 64.000 0.540 RESID 69 (I): CB 37.050 37.050 38.155 -1.105 RESID 69 (I): H 8.113 8.113 7.157 0.956 RESID 70 (V): N 120.164 120.164 120.713 -0.549 RESID 70 (V): HA 3.417 3.417 3.570 -0.153 RESID 70 (V): C 177.079 177.079 177.929 -0.850 RESID 70 (V): CA 67.274 67.274 66.931 0.342 RESID 70 (V): CB 31.258 31.258 30.741 0.517 RESID 70 (V): H 8.478 8.478 8.163 0.315 RESID 71 (E): N 118.293 118.293 119.696 -1.403 RESID 71 (E): HA 4.054 4.054 4.127 -0.073 RESID 71 (E): C 179.009 179.009 178.937 0.072 RESID 71 (E): CA 59.416 59.416 59.791 -0.375 RESID 71 (E): CB 28.822 28.822 29.518 -0.696 RESID 71 (E): H 8.152 8.152 7.889 0.263 RESID 72 (Y): N 120.091 120.091 119.878 0.213 RESID 72 (Y): HA 4.162 4.162 4.156 0.006 RESID 72 (Y): C 176.404 176.404 177.170 -0.766 RESID 72 (Y): CA 61.132 61.132 61.223 -0.091 RESID 72 (Y): CB 38.137 38.137 38.226 -0.089 RESID 72 (Y): H 7.959 7.959 7.613 0.346 RESID 73 (A): N 120.133 120.133 119.973 0.160 RESID 73 (A): HA 3.630 3.630 3.839 -0.209 RESID 73 (A): C 179.182 179.182 179.636 -0.454 RESID 73 (A): CA 55.112 55.112 55.060 0.052 RESID 73 (A): CB 18.191 18.191 18.036 0.155 RESID 73 (A): H 8.604 8.604 8.052 0.552 RESID 74 (Q): N 115.553 115.553 117.048 -1.495 RESID 74 (Q): HA 4.138 4.138 3.969 0.169 RESID 74 (Q): C 180.595 180.595 178.618 1.977 RESID 74 (Q): CA 59.095 59.095 58.367 0.728 RESID 74 (Q): CB 28.575 28.575 28.840 -0.265 RESID 74 (Q): H 8.619 8.619 7.921 0.698 RESID 75 (K): N 122.396 122.396 118.438 3.958 RESID 75 (K): HA 4.028 4.028 4.032 -0.004 RESID 75 (K): C 178.521 178.521 178.617 -0.096 RESID 75 (K): CA 59.058 59.058 58.049 1.009 RESID 75 (K): CB 31.599 31.599 31.824 -0.225 RESID 75 (K): H 8.123 8.123 7.590 0.533 RESID 76 (E): N 116.294 116.294 118.467 -2.173 RESID 76 (E): HA 4.099 4.099 4.059 0.040 RESID 76 (E): C 175.957 175.957 177.457 -1.500 RESID 76 (E): CA 55.605 55.605 57.365 -1.760 RESID 76 (E): CB 29.824 29.824 29.726 0.098 RESID 76 (E): H 7.450 7.450 7.854 -0.404 RESID 77 (G): N 107.446 107.446 106.731 0.715 RESID 77 (G): C 174.520 174.520 174.247 0.273 RESID 77 (G): CA 45.807 45.807 45.149 0.658 RESID 77 (G): H 7.763 7.763 7.648 0.115 RESID 78 (L): N 120.179 120.179 119.535 0.644 RESID 78 (L): HA 4.388 4.388 4.535 -0.147 RESID 78 (L): C 175.914 175.914 176.739 -0.825 RESID 78 (L): CA 53.472 53.472 53.259 0.213 RESID 78 (L): CB 41.889 41.889 43.008 -1.119 RESID 78 (L): H 7.930 7.930 7.416 0.514 RESID 79 (R): N 122.207 122.207 123.076 -0.869 RESID 79 (R): HA 4.397 4.397 4.327 0.070 RESID 79 (R): C 174.960 174.960 174.843 0.117 RESID 79 (R): CA 55.648 55.648 55.775 -0.127 RESID 79 (R): CB 30.476 30.476 29.675 0.801 RESID 79 (R): H 8.241 8.241 8.506 -0.265 RESID 80 (V): N 123.333 123.333 126.728 -3.395 RESID 80 (V): HA 5.295 5.295 4.577 0.718 RESID 80 (V): C 174.048 174.048 174.035 0.013 RESID 80 (V): CA 60.041 60.041 61.190 -1.149 RESID 80 (V): CB 34.305 34.305 32.528 1.777 RESID 80 (V): H 8.359 8.359 8.640 -0.281 RESID 81 (L): N 128.719 128.719 130.452 -1.733 RESID 81 (L): HA 5.104 5.104 5.112 -0.008 RESID 81 (L): C 174.484 174.484 174.480 0.004 RESID 81 (L): CA 54.120 54.120 53.901 0.219 RESID 81 (L): CB 44.955 44.955 45.593 -0.637 RESID 81 (L): H 8.650 8.650 8.931 -0.281 RESID 82 (V): N 122.487 122.487 128.277 -5.790 RESID 82 (V): HA 5.097 5.097 4.373 0.724 RESID 82 (V): C 174.525 174.525 175.022 -0.497 RESID 82 (V): CA 60.285 60.285 62.023 -1.738 RESID 82 (V): CB 34.789 34.789 32.278 2.511 RESID 82 (V): H 8.781 8.781 8.865 -0.084 RESID 83 (I): N 128.082 128.082 129.556 -1.474 RESID 83 (I): HA 4.930 4.930 4.545 0.385 RESID 83 (I): C 172.925 172.925 174.641 -1.716 RESID 83 (I): CA 59.941 59.941 60.663 -0.722 RESID 83 (I): CB 40.186 40.186 38.083 2.103 RESID 83 (I): H 9.527 9.527 8.537 0.990 RESID 84 (K): N 128.493 128.493 128.729 -0.236 RESID 84 (K): HA 5.048 5.048 5.123 -0.075 RESID 84 (K): C 174.027 174.027 175.081 -1.054 RESID 84 (K): CA 53.253 53.253 54.493 -1.240 RESID 84 (K): CB 34.652 34.652 36.833 -2.181 RESID 84 (K): H 8.721 8.721 9.029 -0.308 RESID 85 (V): N 126.729 126.729 127.037 -0.308 RESID 85 (V): HA 4.736 4.736 4.099 0.637 RESID 85 (V): C 175.935 175.935 174.740 1.195 RESID 85 (V): CA 60.200 60.200 62.244 -2.044 RESID 85 (V): CB 30.847 30.847 31.381 -0.534 RESID 85 (V): H 8.643 8.643 8.298 0.345 RESID 86 (A): N 132.930 132.930 130.173 2.757 RESID 86 (A): HA 4.430 4.430 4.487 -0.057 RESID 86 (A): C 175.635 175.635 176.832 -1.197 RESID 86 (A): CA 51.504 51.504 51.961 -0.457 RESID 86 (A): CB 20.821 20.821 20.069 0.752 RESID 86 (A): H 8.835 8.835 8.015 0.820 RESID 87 (Q): N 118.719 118.719 119.208 -0.489 RESID 87 (Q): HA 4.469 4.469 4.258 0.211 RESID 87 (Q): C 175.949 175.949 175.032 0.917 RESID 87 (Q): CA 55.260 55.260 55.059 0.201 RESID 87 (Q): CB 30.432 30.432 28.248 2.184 RESID 87 (Q): H 8.570 8.570 8.447 0.122 RESID 88 (D): HA 4.480 4.480 4.216 0.264 RESID 88 (D): CA 55.454 55.454 55.390 0.064 RESID 88 (D): CB 41.204 41.204 40.461 0.743 RESID 89 (Q): HA 4.047 4.047 4.567 -0.520 RESID 89 (Q): CA 56.687 56.687 54.699 1.988 RESID 89 (Q): CB 27.850 27.850 32.181 -4.331 RESID 92 (L): N 125.291 125.291 119.610 5.681 RESID 92 (L): HA 4.201 4.201 4.100 0.101 RESID 92 (L): CA 55.057 55.057 57.480 -2.422 RESID 92 (L): CB 42.046 42.046 41.812 0.234 RESID 92 (L): H 8.277 8.277 7.959 0.318 RESID 93 (E): CB 29.756 29.756 29.490 0.266 RESID 94 (R): HA 4.049 4.049 4.068 -0.019 RESID 94 (R): C 178.544 178.544 178.921 -0.377 RESID 94 (R): CA 58.607 58.607 59.463 -0.856 RESID 94 (R): CB 29.614 29.614 30.185 -0.571 RESID 95 (F): N 117.407 117.407 118.655 -1.248 RESID 95 (F): HA 4.375 4.375 4.613 -0.238 RESID 95 (F): CA 60.231 60.231 60.443 -0.212 RESID 95 (F): CB 37.942 37.942 39.363 -1.421 RESID 95 (F): H 8.419 8.419 7.797 0.622 RESID 96 (Y): HA 3.808 3.808 4.053 -0.245 RESID 96 (Y): C 177.728 177.728 176.962 0.766 RESID 96 (Y): CA 63.156 63.156 61.261 1.895 RESID 96 (Y): CB 37.700 37.700 38.136 -0.436 RESID 97 (E): N 119.054 119.054 118.099 0.955 RESID 97 (E): HA 4.063 4.063 3.681 0.382 RESID 97 (E): C 179.071 179.071 178.743 0.328 RESID 97 (E): CA 58.760 58.760 58.653 0.107 RESID 97 (E): CB 29.172 29.172 28.974 0.198 RESID 97 (E): H 7.858 7.858 7.969 -0.111 RESID 98 (Q): N 119.385 119.385 117.992 1.393 RESID 98 (Q): HA 3.901 3.901 3.936 -0.035 RESID 98 (Q): C 177.599 177.599 178.562 -0.963 RESID 98 (Q): CA 58.311 58.311 58.601 -0.290 RESID 98 (Q): CB 27.766 27.766 27.941 -0.175 RESID 98 (Q): H 7.747 7.747 7.546 0.201 RESID 99 (L): N 118.348 118.348 119.677 -1.329 RESID 99 (L): HA 4.019 4.019 3.882 0.137 RESID 99 (L): C 178.669 178.669 178.592 0.077 RESID 99 (L): CA 57.430 57.430 58.125 -0.695 RESID 99 (L): CB 41.503 41.503 41.463 0.040 RESID 99 (L): H 7.891 7.891 7.283 0.608 RESID 100 (K): N 118.332 118.332 118.583 -0.251 RESID 100 (K): HA 4.509 4.509 3.977 0.532 RESID 100 (K): C 180.846 180.846 179.055 1.791 RESID 100 (K): CA 59.088 59.088 58.902 0.186 RESID 100 (K): CB 32.269 32.269 32.256 0.013 RESID 100 (K): H 7.560 7.560 7.242 0.318 RESID 101 (K): N 121.944 121.944 119.295 2.649 RESID 101 (K): HA 4.072 4.072 4.009 0.063 RESID 101 (K): C 177.707 177.707 177.784 -0.077 RESID 101 (K): CA 58.871 58.871 58.635 0.236 RESID 101 (K): CB 32.095 32.095 32.416 -0.321 RESID 101 (K): H 7.959 7.959 7.626 0.333 RESID 102 (D): N 118.788 118.788 116.695 2.093 RESID 102 (D): HA 4.694 4.694 4.453 0.241 RESID 102 (D): C 176.359 176.359 177.569 -1.210 RESID 102 (D): CA 54.579 54.579 55.387 -0.808 RESID 102 (D): CB 40.574 40.574 41.888 -1.314 RESID 102 (D): H 7.893 7.893 7.734 0.159 RESID 103 (G): N 107.024 107.024 105.187 1.837 RESID 103 (G): C 174.328 174.328 174.438 -0.110 RESID 103 (G): CA 45.345 45.345 44.751 0.595 RESID 103 (G): H 7.866 7.866 7.974 -0.108 RESID 104 (V): N 123.060 123.060 122.095 0.965 RESID 104 (V): HA 3.973 3.973 3.831 0.142 RESID 104 (V): C 175.023 175.023 175.080 -0.057 RESID 104 (V): CA 61.878 61.878 63.505 -1.627 RESID 104 (V): CB 32.088 32.088 31.970 0.118 RESID 104 (V): H 7.955 7.955 7.742 0.213 RESID 105 (D): N 127.987 127.987 128.424 -0.437 RESID 105 (D): HA 4.575 4.575 4.633 -0.058 RESID 105 (D): C 173.624 173.624 174.556 -0.932 RESID 105 (D): CA 54.087 54.087 54.727 -0.640 RESID 105 (D): CB 40.660 40.660 43.121 -2.461 RESID 105 (D): H 8.399 8.399 8.094 0.305 RESID 106 (V): N 125.798 125.798 123.458 2.340 RESID 106 (V): HA 4.815 4.815 4.632 0.183 RESID 106 (V): C 174.902 174.902 174.496 0.406 RESID 106 (V): CA 60.194 60.194 60.265 -0.071 RESID 106 (V): CB 34.179 34.179 34.686 -0.507 RESID 106 (V): H 7.550 7.550 8.312 -0.762 RESID 107 (R): N 128.099 128.099 130.220 -2.121 RESID 107 (R): HA 4.876 4.876 4.596 0.280 RESID 107 (R): C 173.815 173.815 175.325 -1.510 RESID 107 (R): CA 53.386 53.386 53.543 -0.157 RESID 107 (R): CB 31.195 31.195 29.499 1.696 RESID 107 (R): H 9.132 9.132 8.591 0.541 RESID 108 (V): N 123.979 123.979 123.462 0.517 RESID 108 (V): HA 4.942 4.942 5.074 -0.132 RESID 108 (V): C 175.854 175.854 176.628 -0.774 RESID 108 (V): CA 60.017 60.017 61.276 -1.259 RESID 108 (V): CB 32.844 32.844 31.539 1.305 RESID 108 (V): H 8.561 8.561 8.373 0.188 RESID 109 (T): N 120.144 120.144 122.223 -2.079 RESID 109 (T): HA 4.815 4.815 4.352 0.463 RESID 109 (T): C 171.867 171.867 175.212 -3.345 RESID 109 (T): CA 59.613 59.613 65.148 -5.535 RESID 109 (T): CB 69.720 69.720 69.497 0.223 RESID 109 (T): H 8.803 8.803 8.714 0.089 RESID 110 (D): N 123.212 123.212 117.781 5.431 RESID 110 (D): HA 4.969 4.969 4.411 0.558 RESID 110 (D): C 175.739 175.739 173.810 1.929 RESID 110 (D): CA 53.243 53.243 55.568 -2.325 RESID 110 (D): CB 41.351 41.351 40.305 1.046 RESID 110 (D): H 8.363 8.363 8.246 0.117 RESID 111 (N): N 116.298 116.298 113.473 2.825 RESID 111 (N): HA 4.876 4.876 4.884 -0.008 RESID 111 (N): C 174.756 174.756 174.214 0.542 RESID 111 (N): CA 52.132 52.132 52.717 -0.585 RESID 111 (N): CB 40.765 40.765 41.332 -0.567 RESID 111 (N): H 8.085 8.085 7.705 0.380 RESID 112 (E): HA 3.848 3.848 4.282 -0.434 RESID 112 (E): C 177.016 177.016 177.685 -0.669 RESID 112 (E): CA 59.480 59.480 58.885 0.596 RESID 112 (E): CB 29.674 29.674 29.926 -0.252 RESID 113 (D): N 121.033 121.033 119.442 1.591 RESID 113 (D): HA 4.413 4.413 4.370 0.043 RESID 113 (D): C 178.988 178.988 178.825 0.163 RESID 113 (D): CA 57.855 57.855 58.051 -0.196 RESID 113 (D): CB 40.502 40.502 40.373 0.129 RESID 113 (D): H 8.219 8.219 8.782 -0.563 RESID 114 (E): N 121.280 121.280 119.249 2.031 RESID 114 (E): HA 4.065 4.065 4.058 0.007 RESID 114 (E): C 178.776 178.776 178.492 0.284 RESID 114 (E): CA 58.714 58.714 58.749 -0.035 RESID 114 (E): CB 29.213 29.213 29.581 -0.368 RESID 114 (E): H 8.296 8.296 8.639 -0.343 RESID 115 (A): N 120.924 120.924 122.516 -1.592 RESID 115 (A): HA 3.838 3.838 4.050 -0.212 RESID 115 (A): C 178.502 178.502 179.593 -1.091 RESID 115 (A): CA 55.638 55.638 55.141 0.497 RESID 115 (A): CB 18.497 18.497 18.314 0.183 RESID 115 (A): H 7.853 7.853 7.867 -0.014 RESID 116 (K): N 116.616 116.616 116.779 -0.163 RESID 116 (K): HA 3.719 3.719 4.041 -0.322 RESID 116 (K): C 178.097 178.097 178.759 -0.662 RESID 116 (K): CA 60.752 60.752 59.277 1.475 RESID 116 (K): CB 32.555 32.555 31.913 0.642 RESID 116 (K): H 8.091 8.091 7.665 0.426 RESID 117 (K): N 118.990 118.990 120.059 -1.069 RESID 117 (K): HA 3.911 3.911 3.997 -0.086 RESID 117 (K): C 179.186 179.186 179.135 0.051 RESID 117 (K): CA 59.571 59.571 59.358 0.213 RESID 117 (K): CB 32.520 32.520 32.273 0.247 RESID 117 (K): H 7.742 7.742 7.502 0.240 RESID 118 (R): N 117.441 117.441 120.182 -2.741 RESID 118 (R): HA 4.140 4.140 4.058 0.082 RESID 118 (R): C 178.921 178.921 178.646 0.275 RESID 118 (R): CA 57.671 57.671 58.846 -1.175 RESID 118 (R): CB 29.661 29.661 29.668 -0.007 RESID 118 (R): H 8.468 8.468 8.077 0.391 RESID 119 (L): N 120.100 120.100 119.692 0.408 RESID 119 (L): HA 3.960 3.960 3.872 0.088 RESID 119 (L): C 177.554 177.554 179.066 -1.512 RESID 119 (L): CA 57.881 57.881 58.148 -0.267 RESID 119 (L): CB 41.889 41.889 41.443 0.446 RESID 119 (L): H 8.322 8.322 7.994 0.328 RESID 120 (K): N 118.238 118.238 119.186 -0.948 RESID 120 (K): HA 3.822 3.822 3.984 -0.162 RESID 120 (K): C 178.703 178.703 179.202 -0.499 RESID 120 (K): CA 60.346 60.346 59.292 1.054 RESID 120 (K): CB 32.236 32.236 32.332 -0.096 RESID 120 (K): H 7.990 7.990 7.599 0.391 RESID 121 (E): HA 4.022 4.022 4.019 0.003 RESID 121 (E): C 177.769 177.769 178.668 -0.899 RESID 121 (E): CA 58.922 58.922 58.846 0.076 RESID 121 (E): CB 29.454 29.454 29.418 0.036 RESID 122 (L): N 119.454 119.454 118.401 1.053 RESID 122 (L): HA 4.133 4.133 4.065 0.068 RESID 122 (L): C 178.991 178.991 178.233 0.758 RESID 122 (L): CA 57.326 57.326 56.986 0.340 RESID 122 (L): CB 41.679 41.679 42.202 -0.523 RESID 122 (L): H 7.930 7.930 7.831 0.099 RESID 123 (L): N 117.862 117.862 117.593 0.269 RESID 123 (L): HA 4.067 4.067 4.080 -0.013 RESID 123 (L): C 179.178 179.178 178.527 0.651 RESID 123 (L): CA 56.920 56.920 57.203 -0.283 RESID 123 (L): CB 41.210 41.210 41.345 -0.135 RESID 123 (L): H 8.095 8.095 7.681 0.414 RESID 124 (E): N 118.975 118.975 116.973 2.002 RESID 124 (E): HA 4.129 4.129 4.097 0.032 RESID 124 (E): C 177.777 177.777 177.050 0.727 RESID 124 (E): CA 58.087 58.087 58.587 -0.500 RESID 124 (E): CB 29.540 29.540 29.670 -0.130 RESID 124 (E): H 7.930 7.930 7.835 0.095 RESID 125 (K): N 118.933 118.933 116.337 2.596 RESID 125 (K): HA 4.337 4.337 4.421 -0.084 RESID 125 (K): C 178.188 178.188 176.875 1.313 RESID 125 (K): CA 56.980 56.980 56.907 0.073 RESID 125 (K): CB 32.608 32.608 35.513 -2.905 RESID 125 (K): H 7.729 7.729 7.495 0.234 RESID 126 (V): N 117.933 117.933 116.201 1.732 RESID 126 (V): HA 4.022 4.022 4.163 -0.141 RESID 126 (V): C 176.947 176.947 174.053 2.894 RESID 126 (V): CA 63.641 63.641 62.861 0.780 RESID 126 (V): CB 31.859 31.859 34.664 -2.805 RESID 126 (V): H 8.044 8.044 8.197 -0.153 RESID 127 (G): N 109.813 109.813 109.637 0.176 RESID 127 (G): C 174.264 174.264 173.375 0.889 RESID 127 (G): CA 45.279 45.279 45.453 -0.174 RESID 127 (G): H 8.279 8.279 7.826 0.453 RESID 128 (S): N 115.185 115.185 115.144 0.041 RESID 128 (S): HA 4.462 4.462 4.566 -0.104 RESID 128 (S): C 174.775 174.775 173.023 1.752 RESID 128 (S): CA 58.739 58.739 58.446 0.293 RESID 128 (S): CB 63.850 63.850 63.744 0.106 RESID 128 (S): H 8.048 8.048 8.229 -0.181 RESID 129 (L): N 123.060 123.060 120.811 2.249 RESID 129 (L): HA 4.298 4.298 4.513 -0.215 RESID 129 (L): C 177.313 177.313 174.906 2.407 RESID 129 (L): CA 55.158 55.158 55.089 0.069 RESID 129 (L): CB 41.837 41.837 44.367 -2.530 RESID 129 (L): H 8.147 8.147 7.601 0.546 RESID 130 (E): N 120.088 120.088 121.977 -1.889 RESID 130 (E): HA 4.181 4.181 4.079 0.102 RESID 130 (E): C 176.148 176.148 176.269 -0.121 RESID 130 (E): CA 56.726 56.726 57.560 -0.834 RESID 130 (E): CB 30.026 30.026 30.042 -0.016 RESID 130 (E): H 8.242 8.242 8.615 -0.373 N HA C CA CB H RESID 3 (T): ----- 0.562 -1.309 1.727 1.334 ----- RESID 4 (V): 2.146 -0.106 -1.644 -1.293 1.112 0.412 RESID 5 (V): 4.072 -0.586 -0.996 1.154 -0.596 -0.031 RESID 6 (I): -1.232 0.059 -2.250 0.280 1.538 0.662 RESID 7 (V): -1.036 0.175 -1.708 -1.180 0.862 1.048 RESID 8 (V): -4.930 -0.077 0.533 -0.856 0.219 0.073 RESID 9 (S): -3.921 -0.168 0.033 0.821 -1.046 -0.212 RESID 10 (N): ----- 0.322 1.033 -2.001 -0.028 ----- RESID 11 (D): 2.762 0.126 -0.947 -0.726 0.059 0.030 RESID 12 (E): 3.080 -0.189 -0.771 -0.057 -0.130 0.343 RESID 13 (R): -0.311 0.028 0.154 -0.008 -1.013 0.561 RESID 14 (I): -1.200 -0.242 0.104 1.057 0.042 -0.487 RESID 15 (L): -2.862 -0.202 -1.495 0.376 -0.279 -0.219 RESID 16 (E): -1.310 -0.226 0.443 0.005 0.437 -0.090 RESID 17 (E): -1.840 -0.274 0.771 0.107 -0.159 0.262 RESID 18 (L): 0.631 -0.080 -1.368 -0.109 -0.395 0.051 RESID 19 (L): 2.357 0.268 0.203 1.041 -0.567 0.342 RESID 20 (E): -0.745 0.002 -1.518 -0.095 -0.462 -0.155 RESID 21 (V): -2.464 -0.030 0.512 -0.341 -0.668 -0.168 RESID 22 (V): 2.452 -0.200 -1.135 0.768 -0.442 0.392 RESID 23 (L): -1.829 0.048 1.157 -0.467 -0.446 -0.331 RESID 24 (K): -2.161 0.022 -0.838 -1.132 0.582 0.152 RESID 25 (S): -0.518 0.060 0.198 0.509 -0.263 0.140 RESID 26 (D): -0.515 -0.037 -0.516 -0.909 -0.905 0.015 RESID 27 (P): ----- -0.025 0.293 -0.093 -0.438 ----- RESID 28 (N): -0.857 -0.049 0.331 -0.730 -0.612 0.458 RESID 29 (V): -1.568 -0.238 -0.759 -0.681 0.926 -0.344 RESID 30 (K): -2.210 0.139 -1.647 0.338 1.217 0.187 RESID 31 (T): -3.820 0.601 -0.235 -2.188 3.282 -0.090 RESID 32 (V): -8.562 0.092 -2.528 -0.029 1.807 -0.295 RESID 33 (R): 2.084 0.606 -2.092 -2.399 -0.312 0.100 RESID 34 (T): 3.944 0.131 -4.005 -1.519 -2.730 -0.374 RESID 35 (D): 2.671 0.610 0.380 -2.168 2.052 -0.397 RESID 36 (D): 3.749 -0.008 -0.207 -0.138 -0.290 0.343 RESID 37 (K): 7.224 -0.543 -1.044 1.494 -0.486 0.460 RESID 38 (E): -1.965 -0.015 1.144 -0.338 -0.650 0.186 RESID 39 (K): 1.208 0.188 0.302 -1.969 -1.306 -0.645 RESID 40 (V): -1.053 -0.397 -0.658 1.065 -0.622 -0.178 RESID 41 (K): -1.226 -0.292 -1.224 0.963 0.191 0.181 RESID 42 (E): 0.105 -0.052 0.550 0.230 0.472 -0.044 RESID 43 (E): -1.352 -0.001 0.519 0.248 -0.328 0.019 RESID 44 (I): 1.310 -0.048 -0.625 0.389 -0.381 0.490 RESID 45 (E): -0.942 -0.040 0.056 0.212 -0.200 0.253 RESID 46 (K): -0.514 -0.072 -0.140 0.300 0.225 0.253 RESID 47 (A): -0.709 -0.028 0.795 -0.037 -0.884 0.120 RESID 48 (R): 1.992 0.029 1.621 0.448 -0.271 0.631 RESID 49 (K): 0.313 -0.082 -0.355 0.122 -0.273 0.510 RESID 50 (Q): 0.149 0.092 -1.099 -0.513 0.131 -0.079 RESID 51 (G): 1.709 ----- 0.773 0.938 ----- 0.078 RESID 52 (R): -0.561 0.100 -0.953 -0.293 0.820 -0.045 RESID 53 (P): ----- 0.147 -1.646 -1.080 -0.536 ----- RESID 54 (I): -5.054 0.802 -1.675 -1.742 -0.331 -0.557 RESID 55 (V): -2.992 -0.079 -1.124 -0.968 0.063 0.183 RESID 56 (I): -0.462 -0.053 -1.685 0.239 2.297 0.897 RESID 57 (F): -2.898 0.109 -1.108 -0.216 1.171 0.294 RESID 58 (I): 2.520 -0.344 -1.527 0.005 1.038 0.449 RESID 59 (R): 0.613 -0.137 0.617 0.865 -1.953 0.105 RESID 60 (G): -0.292 ----- 0.009 -0.313 ----- -0.641 RESID 61 (A): -1.871 0.040 -1.771 -0.644 -0.052 -0.397 RESID 62 (Y): ----- 0.611 ----- 2.164 -0.391 ----- RESID 63 (E): ----- -0.064 -2.061 0.004 0.474 ----- RESID 64 (E): -0.462 0.362 -0.394 0.520 -0.367 1.319 RESID 65 (V): -2.287 0.176 -1.098 -1.016 0.515 -0.196 RESID 66 (V): 0.209 -0.306 -0.576 1.080 0.101 0.234 RESID 67 (R): ----- -0.467 -0.229 0.394 -0.644 ----- RESID 68 (D): -1.003 -0.115 0.324 -0.023 0.713 -0.381 RESID 69 (I): 0.392 -0.256 -0.834 0.540 -1.105 0.956 RESID 70 (V): -0.549 -0.153 -0.850 0.342 0.517 0.315 RESID 71 (E): -1.403 -0.073 0.072 -0.375 -0.696 0.263 RESID 72 (Y): 0.213 0.006 -0.766 -0.091 -0.089 0.346 RESID 73 (A): 0.160 -0.209 -0.454 0.052 0.155 0.552 RESID 74 (Q): -1.495 0.169 1.977 0.728 -0.265 0.698 RESID 75 (K): 3.958 -0.004 -0.096 1.009 -0.225 0.533 RESID 76 (E): -2.173 0.040 -1.500 -1.760 0.098 -0.404 RESID 77 (G): 0.715 ----- 0.273 0.658 ----- 0.115 RESID 78 (L): 0.644 -0.147 -0.825 0.213 -1.119 0.514 RESID 79 (R): -0.869 0.070 0.117 -0.127 0.801 -0.265 RESID 80 (V): -3.395 0.718 0.013 -1.149 1.777 -0.281 RESID 81 (L): -1.733 -0.008 0.004 0.219 -0.637 -0.281 RESID 82 (V): -5.790 0.724 -0.497 -1.738 2.511 -0.084 RESID 83 (I): -1.474 0.385 -1.716 -0.722 2.103 0.990 RESID 84 (K): -0.236 -0.075 -1.054 -1.240 -2.181 -0.308 RESID 85 (V): -0.308 0.637 1.195 -2.044 -0.534 0.345 RESID 86 (A): 2.757 -0.057 -1.197 -0.457 0.752 0.820 RESID 87 (Q): -0.489 0.211 0.917 0.201 2.184 0.122 RESID 88 (D): ----- 0.264 ----- 0.064 0.743 ----- RESID 89 (Q): ----- -0.520 ----- 1.988 -4.331 ----- RESID 92 (L): 5.681 0.101 ----- -2.422 0.234 0.318 RESID 93 (E): ----- ----- ----- ----- 0.266 ----- RESID 94 (R): ----- -0.019 -0.377 -0.856 -0.571 ----- RESID 95 (F): -1.248 -0.238 ----- -0.212 -1.421 0.622 RESID 96 (Y): ----- -0.245 0.766 1.895 -0.436 ----- RESID 97 (E): 0.955 0.382 0.328 0.107 0.198 -0.111 RESID 98 (Q): 1.393 -0.035 -0.963 -0.290 -0.175 0.201 RESID 99 (L): -1.329 0.137 0.077 -0.695 0.040 0.608 RESID 100 (K): -0.251 0.532 1.791 0.186 0.013 0.318 RESID 101 (K): 2.649 0.063 -0.077 0.236 -0.321 0.333 RESID 102 (D): 2.093 0.241 -1.210 -0.808 -1.314 0.159 RESID 103 (G): 1.837 ----- -0.110 0.595 ----- -0.108 RESID 104 (V): 0.965 0.142 -0.057 -1.627 0.118 0.213 RESID 105 (D): -0.437 -0.058 -0.932 -0.640 -2.461 0.305 RESID 106 (V): 2.340 0.183 0.406 -0.071 -0.507 -0.762 RESID 107 (R): -2.121 0.280 -1.510 -0.157 1.696 0.541 RESID 108 (V): 0.517 -0.132 -0.774 -1.259 1.305 0.188 RESID 109 (T): -2.079 0.463 -3.345 -5.535 0.223 0.089 RESID 110 (D): 5.431 0.558 1.929 -2.325 1.046 0.117 RESID 111 (N): 2.825 -0.008 0.542 -0.585 -0.567 0.380 RESID 112 (E): ----- -0.434 -0.669 0.596 -0.252 ----- RESID 113 (D): 1.591 0.043 0.163 -0.196 0.129 -0.563 RESID 114 (E): 2.031 0.007 0.284 -0.035 -0.368 -0.343 RESID 115 (A): -1.592 -0.212 -1.091 0.497 0.183 -0.014 RESID 116 (K): -0.163 -0.322 -0.662 1.475 0.642 0.426 RESID 117 (K): -1.069 -0.086 0.051 0.213 0.247 0.240 RESID 118 (R): -2.741 0.082 0.275 -1.175 -0.007 0.391 RESID 119 (L): 0.408 0.088 -1.512 -0.267 0.446 0.328 RESID 120 (K): -0.948 -0.162 -0.499 1.054 -0.096 0.391 RESID 121 (E): ----- 0.003 -0.899 0.076 0.036 ----- RESID 122 (L): 1.053 0.068 0.758 0.340 -0.523 0.099 RESID 123 (L): 0.269 -0.013 0.651 -0.283 -0.135 0.414 RESID 124 (E): 2.002 0.032 0.727 -0.500 -0.130 0.095 RESID 125 (K): 2.596 -0.084 1.313 0.073 -2.905 0.234 RESID 126 (V): 1.732 -0.141 2.894 0.780 -2.805 -0.153 RESID 127 (G): 0.176 ----- 0.889 -0.174 ----- 0.453 RESID 128 (S): 0.041 -0.104 1.752 0.293 0.106 -0.181 RESID 129 (L): 2.249 -0.215 2.407 0.069 -2.530 0.546 RESID 130 (E): -1.889 0.102 -0.121 -0.834 -0.016 -0.373 DATA CS_STAT_INFO N RMS: 2.364 ppm Count: 112 Average Difference: 0.074 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 120 Average Difference: -0.028 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 120 Average Difference: 0.318 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.064 ppm Count: 126 Average Difference: 0.196 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 121 Average Difference: 0.066 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 112 Average Difference: -0.145 +/- 0.386 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.986 0.333 RESID 3 (T): HA 4.820 4.820 4.793 0.027 RESID 3 (T): C 172.374 172.374 173.657 -1.283 RESID 3 (T): CA 62.760 62.760 60.605 2.155 RESID 3 (T): CB 71.441 71.441 69.944 1.497 RESID 4 (V): N 126.881 126.881 127.989 -1.108 RESID 4 (V): HA 4.568 4.568 4.713 -0.145 RESID 4 (V): C 173.116 173.116 174.519 -1.403 RESID 4 (V): CA 60.455 60.455 60.791 -0.336 RESID 4 (V): CB 33.800 33.800 32.610 1.190 RESID 4 (V): H 9.097 9.097 8.630 0.467 RESID 5 (V): N 127.172 127.172 124.885 2.287 RESID 5 (V): HA 4.887 4.887 5.408 -0.521 RESID 5 (V): C 174.091 174.091 174.640 -0.549 RESID 5 (V): CA 60.118 60.118 59.435 0.683 RESID 5 (V): CB 32.935 32.935 34.199 -1.264 RESID 5 (V): H 8.811 8.811 8.414 0.397 RESID 6 (I): N 127.577 127.577 126.489 1.088 RESID 6 (I): HA 4.620 4.620 4.514 0.106 RESID 6 (I): C 173.328 173.328 175.239 -1.911 RESID 6 (I): CA 59.832 59.832 59.605 0.227 RESID 6 (I): CB 39.930 39.930 39.946 -0.016 RESID 6 (I): H 9.210 9.210 8.790 0.420 RESID 7 (V): N 129.024 129.024 128.953 0.071 RESID 7 (V): HA 4.805 4.805 4.454 0.351 RESID 7 (V): C 173.561 173.561 174.840 -1.279 RESID 7 (V): CA 60.849 60.849 61.902 -1.053 RESID 7 (V): CB 32.360 32.360 31.563 0.797 RESID 7 (V): H 9.294 9.294 8.507 0.787 RESID 8 (V): N 125.318 125.318 127.227 -1.909 RESID 8 (V): HA 5.396 5.396 5.559 -0.163 RESID 8 (V): C 175.723 175.723 175.224 0.499 RESID 8 (V): CA 59.617 59.617 59.476 0.141 RESID 8 (V): CB 34.915 34.915 34.975 -0.060 RESID 8 (V): H 8.898 8.898 8.390 0.508 RESID 9 (S): N 116.544 116.544 118.157 -1.613 RESID 9 (S): HA 4.724 4.724 4.748 -0.024 RESID 9 (S): C 174.552 174.552 173.690 0.862 RESID 9 (S): CA 57.419 57.419 57.703 -0.284 RESID 9 (S): CB 64.998 64.998 64.882 0.116 RESID 9 (S): H 7.833 7.833 8.655 -0.822 RESID 10 (N): HA 4.912 4.912 4.419 0.493 RESID 10 (N): C 176.170 176.170 175.034 1.136 RESID 10 (N): CA 54.141 54.141 55.393 -1.252 RESID 10 (N): CB 38.626 38.626 39.091 -0.465 RESID 11 (D): N 120.164 120.164 118.917 1.247 RESID 11 (D): HA 4.843 4.843 4.873 -0.030 RESID 11 (D): C 176.148 176.148 176.366 -0.218 RESID 11 (D): CA 52.620 52.620 53.832 -1.212 RESID 11 (D): CB 42.631 42.631 42.636 -0.005 RESID 11 (D): H 8.142 8.142 7.499 0.643 RESID 12 (E): N 127.184 127.184 125.147 2.037 RESID 12 (E): HA 3.853 3.853 3.942 -0.089 RESID 12 (E): C 177.853 177.853 178.044 -0.191 RESID 12 (E): CA 59.547 59.547 59.340 0.207 RESID 12 (E): CB 29.819 29.819 29.467 0.352 RESID 12 (E): H 9.152 9.152 8.968 0.184 RESID 13 (R): N 119.026 119.026 118.229 0.797 RESID 13 (R): HA 4.103 4.103 4.128 -0.025 RESID 13 (R): C 179.151 179.151 178.417 0.734 RESID 13 (R): CA 58.943 58.943 58.974 -0.031 RESID 13 (R): CB 28.757 28.757 30.027 -1.270 RESID 13 (R): H 8.389 8.389 8.472 -0.083 RESID 14 (I): N 119.238 119.238 120.154 -0.916 RESID 14 (I): HA 3.601 3.601 3.938 -0.337 RESID 14 (I): C 177.905 177.905 177.814 0.091 RESID 14 (I): CA 64.666 64.666 62.906 1.760 RESID 14 (I): CB 36.780 36.780 37.183 -0.403 RESID 14 (I): H 7.254 7.254 7.503 -0.249 RESID 15 (L): N 117.008 117.008 120.192 -3.184 RESID 15 (L): HA 3.921 3.921 4.175 -0.254 RESID 15 (L): C 178.062 178.062 179.190 -1.128 RESID 15 (L): CA 58.411 58.411 58.098 0.313 RESID 15 (L): CB 41.169 41.169 41.515 -0.346 RESID 15 (L): H 7.412 7.412 7.567 -0.155 RESID 16 (E): N 117.637 117.637 119.281 -1.644 RESID 16 (E): HA 3.701 3.701 3.848 -0.147 RESID 16 (E): C 179.182 179.182 178.665 0.517 RESID 16 (E): CA 59.417 59.417 59.541 -0.124 RESID 16 (E): CB 29.459 29.459 29.709 -0.250 RESID 16 (E): H 7.981 7.981 8.062 -0.081 RESID 17 (E): N 119.759 119.759 120.295 -0.536 RESID 17 (E): HA 4.016 4.016 4.090 -0.074 RESID 17 (E): C 179.949 179.949 179.275 0.674 RESID 17 (E): CA 59.195 59.195 59.021 0.174 RESID 17 (E): CB 29.540 29.540 29.387 0.153 RESID 17 (E): H 8.248 8.248 8.047 0.201 RESID 18 (L): N 119.764 119.764 119.282 0.482 RESID 18 (L): HA 4.081 4.081 4.218 -0.137 RESID 18 (L): C 177.620 177.620 179.303 -1.683 RESID 18 (L): CA 57.678 57.678 57.599 0.079 RESID 18 (L): CB 41.110 41.110 41.684 -0.574 RESID 18 (L): H 8.486 8.486 8.092 0.394 RESID 19 (L): N 123.102 123.102 121.142 1.960 RESID 19 (L): HA 3.662 3.662 3.928 -0.266 RESID 19 (L): C 178.343 178.343 178.371 -0.028 RESID 19 (L): CA 59.236 59.236 58.430 0.806 RESID 19 (L): CB 40.651 40.651 41.266 -0.615 RESID 19 (L): H 7.870 7.870 7.538 0.332 RESID 20 (E): N 117.884 117.884 118.053 -0.169 RESID 20 (E): HA 3.904 3.904 4.025 -0.121 RESID 20 (E): C 177.707 177.707 179.437 -1.730 RESID 20 (E): CA 59.392 59.392 59.237 0.155 RESID 20 (E): CB 28.977 28.977 29.018 -0.041 RESID 20 (E): H 7.497 7.497 7.757 -0.260 RESID 21 (V): N 117.709 117.709 120.234 -2.525 RESID 21 (V): HA 3.624 3.624 3.738 -0.114 RESID 21 (V): C 178.523 178.523 178.274 0.249 RESID 21 (V): CA 66.197 66.197 66.495 -0.298 RESID 21 (V): CB 31.147 31.147 31.496 -0.349 RESID 21 (V): H 7.514 7.514 7.695 -0.181 RESID 22 (V): N 121.233 121.233 119.606 1.627 RESID 22 (V): HA 3.446 3.446 3.532 -0.086 RESID 22 (V): C 176.868 176.868 177.874 -1.006 RESID 22 (V): CA 67.013 67.013 66.748 0.266 RESID 22 (V): CB 31.314 31.314 31.820 -0.506 RESID 22 (V): H 7.863 7.863 7.496 0.367 RESID 23 (L): N 118.101 118.101 118.722 -0.621 RESID 23 (L): HA 4.065 4.065 4.000 0.065 RESID 23 (L): C 179.701 179.701 179.174 0.527 RESID 23 (L): CA 57.296 57.296 57.728 -0.432 RESID 23 (L): CB 41.704 41.704 41.674 0.030 RESID 23 (L): H 8.151 8.151 8.227 -0.076 RESID 24 (K): N 114.622 114.622 115.927 -1.305 RESID 24 (K): HA 4.137 4.137 4.133 0.004 RESID 24 (K): C 178.062 178.062 177.814 0.248 RESID 24 (K): CA 57.368 57.368 58.272 -0.904 RESID 24 (K): CB 32.594 32.594 32.043 0.551 RESID 24 (K): H 7.823 7.823 8.026 -0.203 RESID 25 (S): N 115.474 115.474 115.527 -0.053 RESID 25 (S): HA 4.377 4.377 4.404 -0.027 RESID 25 (S): C 174.520 174.520 174.105 0.415 RESID 25 (S): CA 61.049 61.049 60.372 0.677 RESID 25 (S): CB 63.777 63.777 64.660 -0.883 RESID 25 (S): H 7.798 7.798 7.626 0.172 RESID 26 (D): N 117.424 117.424 118.967 -1.543 RESID 26 (D): HA 4.886 4.886 5.064 -0.178 RESID 26 (D): C 173.521 173.521 174.469 -0.948 RESID 26 (D): CA 52.048 52.048 52.092 -0.044 RESID 26 (D): CB 42.202 42.202 43.111 -0.909 RESID 26 (D): H 7.990 7.990 7.974 0.016 RESID 27 (P): HA 4.645 4.645 4.710 -0.065 RESID 27 (P): C 177.016 177.016 176.722 0.294 RESID 27 (P): CA 63.601 63.601 63.547 0.054 RESID 27 (P): CB 32.173 32.173 32.374 -0.202 RESID 28 (N): N 115.839 115.839 117.269 -1.430 RESID 28 (N): HA 4.692 4.692 4.663 0.029 RESID 28 (N): C 175.701 175.701 175.576 0.125 RESID 28 (N): CA 53.472 53.472 54.672 -1.200 RESID 28 (N): CB 39.213 39.213 39.099 0.114 RESID 28 (N): H 8.608 8.608 7.862 0.746 RESID 29 (V): N 120.770 120.770 122.126 -1.356 RESID 29 (V): HA 3.815 3.815 3.986 -0.171 RESID 29 (V): C 175.023 175.023 176.895 -1.872 RESID 29 (V): CA 62.552 62.552 64.256 -1.704 RESID 29 (V): CB 32.147 32.147 31.087 1.060 RESID 29 (V): H 7.428 7.428 7.803 -0.375 RESID 30 (K): N 127.345 127.345 128.797 -1.452 RESID 30 (K): HA 4.479 4.479 4.096 0.383 RESID 30 (K): C 174.777 174.777 176.647 -1.870 RESID 30 (K): CA 55.204 55.204 57.323 -2.119 RESID 30 (K): CB 31.949 31.949 32.703 -0.754 RESID 30 (K): H 8.457 8.457 9.028 -0.571 RESID 31 (T): N 113.552 113.552 109.464 4.088 RESID 31 (T): HA 5.723 5.723 4.167 1.556 RESID 31 (T): C 174.593 174.593 173.607 0.986 RESID 31 (T): CA 59.030 59.030 62.507 -3.477 RESID 31 (T): CB 72.206 72.206 68.709 3.497 RESID 31 (T): H 8.164 8.164 7.975 0.189 RESID 32 (V): N 119.206 119.206 123.506 -4.300 RESID 32 (V): HA 4.405 4.405 4.404 0.001 RESID 32 (V): C 172.663 172.663 174.591 -1.928 RESID 32 (V): CA 61.072 61.072 61.709 -0.637 RESID 32 (V): CB 35.051 35.051 35.045 0.005 RESID 32 (V): H 8.615 8.615 8.711 -0.096 RESID 33 (R): N 130.278 130.278 128.882 1.396 RESID 33 (R): HA 5.331 5.331 5.028 0.303 RESID 33 (R): C 173.836 173.836 175.326 -1.490 RESID 33 (R): CA 54.150 54.150 55.523 -1.373 RESID 33 (R): CB 30.028 30.028 30.870 -0.842 RESID 33 (R): H 8.996 8.996 8.738 0.258 RESID 34 (T): N 121.695 121.695 120.166 1.529 RESID 34 (T): HA 4.483 4.483 4.337 0.146 RESID 34 (T): C 169.769 169.769 172.934 -3.165 RESID 34 (T): CA 60.814 60.814 61.398 -0.584 RESID 34 (T): CB 67.402 67.402 70.171 -2.769 RESID 34 (T): H 8.126 8.126 8.303 -0.177 RESID 35 (D): N 122.198 122.198 120.235 1.963 RESID 35 (D): HA 4.824 4.824 4.556 0.268 RESID 35 (D): C 174.790 174.790 175.546 -0.756 RESID 35 (D): CA 53.386 53.386 54.101 -0.715 RESID 35 (D): CB 41.848 41.848 41.141 0.707 RESID 35 (D): H 7.983 7.983 8.386 -0.403 RESID 36 (D): N 121.091 121.091 123.642 -2.551 RESID 36 (D): HA 4.593 4.593 4.449 0.144 RESID 36 (D): C 176.189 176.189 177.269 -1.080 RESID 36 (D): CA 53.055 53.055 54.868 -1.813 RESID 36 (D): CB 42.159 42.159 41.166 0.993 RESID 36 (D): H 8.157 8.157 7.643 0.514 RESID 37 (K): N 125.839 125.839 126.200 -0.361 RESID 37 (K): HA 3.722 3.722 3.912 -0.190 RESID 37 (K): C 176.870 176.870 178.305 -1.435 RESID 37 (K): CA 59.404 59.404 59.338 0.066 RESID 37 (K): CB 32.394 32.394 32.045 0.349 RESID 37 (K): H 8.843 8.843 8.357 0.486 RESID 38 (E): N 118.369 118.369 118.831 -0.462 RESID 38 (E): HA 4.007 4.007 4.112 -0.105 RESID 38 (E): C 179.502 179.502 178.643 0.859 RESID 38 (E): CA 58.670 58.670 58.395 0.275 RESID 38 (E): CB 28.474 28.474 28.898 -0.424 RESID 38 (E): H 8.182 8.182 8.264 -0.082 RESID 39 (K): N 121.722 121.722 121.480 0.242 RESID 39 (K): HA 4.165 4.165 4.040 0.126 RESID 39 (K): C 178.500 178.500 178.838 -0.338 RESID 39 (K): CA 57.736 57.736 59.208 -1.472 RESID 39 (K): CB 31.138 31.138 32.574 -1.436 RESID 39 (K): H 7.524 7.524 7.612 -0.088 RESID 40 (V): N 117.199 117.199 119.110 -1.911 RESID 40 (V): HA 3.228 3.228 3.525 -0.297 RESID 40 (V): C 177.362 177.362 177.995 -0.633 RESID 40 (V): CA 67.642 67.642 66.242 1.400 RESID 40 (V): CB 30.903 30.903 31.502 -0.599 RESID 40 (V): H 7.883 7.883 8.055 -0.172 RESID 41 (K): N 117.677 117.677 119.231 -1.554 RESID 41 (K): HA 3.442 3.442 3.547 -0.105 RESID 41 (K): C 177.686 177.686 178.350 -0.664 RESID 41 (K): CA 60.809 60.809 60.003 0.806 RESID 41 (K): CB 31.615 31.615 31.489 0.126 RESID 41 (K): H 7.567 7.567 7.314 0.253 RESID 42 (E): N 118.369 118.369 118.321 0.048 RESID 42 (E): HA 4.007 4.007 3.989 0.018 RESID 42 (E): C 179.725 179.725 178.814 0.911 RESID 42 (E): CA 59.069 59.069 59.175 -0.106 RESID 42 (E): CB 29.539 29.539 29.082 0.457 RESID 42 (E): H 7.634 7.634 7.588 0.046 RESID 43 (E): N 117.906 117.906 119.303 -1.397 RESID 43 (E): HA 4.183 4.183 4.156 0.027 RESID 43 (E): C 179.757 179.757 179.222 0.535 RESID 43 (E): CA 58.366 58.366 58.714 -0.348 RESID 43 (E): CB 28.841 28.841 29.501 -0.660 RESID 43 (E): H 8.162 8.162 7.978 0.184 RESID 44 (I): N 122.291 122.291 120.948 1.343 RESID 44 (I): HA 3.612 3.612 3.640 -0.028 RESID 44 (I): C 177.101 177.101 177.658 -0.557 RESID 44 (I): CA 66.355 66.355 65.891 0.465 RESID 44 (I): CB 37.460 37.460 37.739 -0.279 RESID 44 (I): H 8.742 8.742 8.165 0.577 RESID 45 (E): N 119.892 119.892 119.917 -0.025 RESID 45 (E): HA 4.058 4.058 4.098 -0.040 RESID 45 (E): C 178.991 178.991 178.989 0.002 RESID 45 (E): CA 59.665 59.665 59.663 0.002 RESID 45 (E): CB 29.161 29.161 29.262 -0.101 RESID 45 (E): H 8.171 8.171 8.025 0.146 RESID 46 (K): N 118.064 118.064 118.644 -0.580 RESID 46 (K): HA 3.982 3.982 4.132 -0.150 RESID 46 (K): C 178.837 178.837 178.810 0.027 RESID 46 (K): CA 59.741 59.741 59.031 0.710 RESID 46 (K): CB 32.443 32.443 32.404 0.039 RESID 46 (K): H 7.785 7.785 7.397 0.388 RESID 47 (A): N 121.817 121.817 121.806 0.011 RESID 47 (A): HA 4.031 4.031 4.075 -0.044 RESID 47 (A): C 179.859 179.859 179.545 0.314 RESID 47 (A): CA 55.295 55.295 55.094 0.201 RESID 47 (A): CB 17.656 17.656 18.557 -0.901 RESID 47 (A): H 8.123 8.123 7.742 0.381 RESID 48 (R): N 119.080 119.080 116.820 2.260 RESID 48 (R): HA 4.089 4.089 4.098 -0.009 RESID 48 (R): C 180.155 180.155 177.951 2.204 RESID 48 (R): CA 59.197 59.197 58.475 0.722 RESID 48 (R): CB 29.510 29.510 29.930 -0.420 RESID 48 (R): H 8.768 8.768 8.153 0.615 RESID 49 (K): N 119.951 119.951 118.733 1.218 RESID 49 (K): HA 4.039 4.039 4.136 -0.097 RESID 49 (K): C 178.288 178.288 178.159 0.129 RESID 49 (K): CA 58.837 58.837 58.664 0.173 RESID 49 (K): CB 32.143 32.143 32.334 -0.191 RESID 49 (K): H 8.037 8.037 7.436 0.601 RESID 50 (Q): N 115.284 115.284 116.964 -1.680 RESID 50 (Q): HA 4.342 4.342 4.290 0.052 RESID 50 (Q): C 176.180 176.180 177.206 -1.026 RESID 50 (Q): CA 55.741 55.741 56.484 -0.743 RESID 50 (Q): CB 29.565 29.565 29.954 -0.390 RESID 50 (Q): H 7.740 7.740 7.854 -0.114 RESID 51 (G): N 109.725 109.725 107.986 1.739 RESID 51 (G): C 174.552 174.552 173.711 0.841 RESID 51 (G): CA 46.363 46.363 45.013 1.350 RESID 51 (G): H 8.027 8.027 8.289 -0.262 RESID 52 (R): N 119.064 119.064 120.908 -1.844 RESID 52 (R): HA 4.897 4.897 4.512 0.385 RESID 52 (R): C 173.123 173.123 173.902 -0.779 RESID 52 (R): CA 52.247 52.247 54.405 -2.158 RESID 52 (R): CB 32.366 32.366 30.006 2.360 RESID 52 (R): H 7.969 7.969 7.751 0.218 RESID 53 (P): HA 4.855 4.855 4.472 0.383 RESID 53 (P): C 174.069 174.069 175.545 -1.476 RESID 53 (P): CA 61.818 61.818 62.280 -0.462 RESID 53 (P): CB 32.060 32.060 32.640 -0.580 RESID 54 (I): N 116.301 116.301 120.694 -4.393 RESID 54 (I): HA 5.238 5.238 4.552 0.686 RESID 54 (I): C 171.709 171.709 173.547 -1.838 RESID 54 (I): CA 57.774 57.774 60.330 -2.556 RESID 54 (I): CB 41.558 41.558 41.159 0.399 RESID 54 (I): H 7.920 7.920 7.776 0.144 RESID 55 (V): N 126.302 126.302 128.589 -2.287 RESID 55 (V): HA 4.924 4.924 5.288 -0.364 RESID 55 (V): C 173.624 173.624 175.161 -1.537 RESID 55 (V): CA 59.795 59.795 60.537 -0.742 RESID 55 (V): CB 32.828 32.828 33.484 -0.656 RESID 55 (V): H 8.652 8.652 8.534 0.118 RESID 56 (I): N 127.503 127.503 127.168 0.335 RESID 56 (I): HA 4.664 4.664 5.191 -0.527 RESID 56 (I): C 173.479 173.479 174.898 -1.419 RESID 56 (I): CA 59.007 59.007 58.240 0.767 RESID 56 (I): CB 40.285 40.285 38.704 1.581 RESID 56 (I): H 9.124 9.124 8.278 0.846 RESID 57 (F): N 125.302 125.302 125.670 -0.368 RESID 57 (F): HA 5.216 5.216 5.486 -0.270 RESID 57 (F): C 174.536 174.536 175.593 -1.057 RESID 57 (F): CA 56.961 56.961 56.578 0.383 RESID 57 (F): CB 40.429 40.429 40.972 -0.543 RESID 57 (F): H 8.971 8.971 8.693 0.278 RESID 58 (I): N 126.472 126.472 117.138 9.334 RESID 58 (I): HA 4.515 4.515 4.635 -0.120 RESID 58 (I): C 173.391 173.391 174.836 -1.445 RESID 58 (I): CA 59.090 59.090 59.543 -0.453 RESID 58 (I): CB 41.742 41.742 42.086 -0.344 RESID 58 (I): H 9.248 9.248 8.558 0.690 RESID 59 (R): N 124.681 124.681 123.742 0.939 RESID 59 (R): HA 4.929 4.929 4.525 0.404 RESID 59 (R): C 178.521 178.521 177.342 1.179 RESID 59 (R): CA 55.742 55.742 59.217 -3.475 RESID 59 (R): CB 30.918 30.918 31.134 -0.216 RESID 59 (R): H 8.587 8.587 8.800 -0.213 RESID 60 (G): N 108.848 108.848 104.425 4.423 RESID 60 (G): C 174.775 174.775 175.846 -1.071 RESID 60 (G): CA 46.967 46.967 45.206 1.761 RESID 60 (G): H 7.732 7.732 8.273 -0.540 RESID 61 (A): N 120.877 120.877 124.509 -3.632 RESID 61 (A): HA 4.144 4.144 4.086 0.058 RESID 61 (A): C 177.769 177.769 179.031 -1.262 RESID 61 (A): CA 53.449 53.449 53.887 -0.438 RESID 61 (A): CB 18.371 18.371 17.967 0.404 RESID 61 (A): H 7.852 7.852 8.387 -0.535 RESID 62 (Y): HA 4.800 4.800 4.202 0.598 RESID 62 (Y): CA 63.039 63.039 59.262 3.777 RESID 62 (Y): CB 37.440 37.440 37.480 -0.040 RESID 63 (E): HA 3.685 3.685 3.888 -0.203 RESID 63 (E): C 176.251 176.251 178.358 -2.107 RESID 63 (E): CA 59.258 59.258 58.885 0.373 RESID 63 (E): CB 29.412 29.412 29.147 0.265 RESID 64 (E): N 119.209 119.209 119.225 -0.016 RESID 64 (E): HA 3.901 3.901 3.191 0.710 RESID 64 (E): C 178.251 178.251 178.675 -0.424 RESID 64 (E): CA 59.212 59.212 58.455 0.757 RESID 64 (E): CB 28.645 28.645 28.985 -0.340 RESID 64 (E): H 8.878 8.878 7.499 1.379 RESID 65 (V): N 116.728 116.728 117.952 -1.224 RESID 65 (V): HA 3.982 3.982 4.008 -0.026 RESID 65 (V): C 176.915 176.915 178.005 -1.090 RESID 65 (V): CA 64.609 64.609 64.675 -0.066 RESID 65 (V): CB 31.895 31.895 31.410 0.485 RESID 65 (V): H 7.652 7.652 7.440 0.212 RESID 66 (V): N 119.462 119.462 120.625 -1.163 RESID 66 (V): HA 3.314 3.314 3.624 -0.310 RESID 66 (V): C 177.142 177.142 177.049 0.093 RESID 66 (V): CA 67.335 67.335 66.384 0.951 RESID 66 (V): CB 31.430 31.430 31.247 0.183 RESID 66 (V): H 7.896 7.896 7.803 0.093 RESID 67 (R): HA 3.628 3.628 4.034 -0.406 RESID 67 (R): C 177.841 177.841 178.264 -0.423 RESID 67 (R): CA 60.052 60.052 59.793 0.259 RESID 67 (R): CB 29.393 29.393 30.079 -0.686 RESID 68 (D): N 118.316 118.316 119.493 -1.177 RESID 68 (D): HA 4.361 4.361 4.506 -0.145 RESID 68 (D): C 178.945 178.945 178.808 0.137 RESID 68 (D): CA 57.311 57.311 57.675 -0.364 RESID 68 (D): CB 41.514 41.514 40.684 0.830 RESID 68 (D): H 7.625 7.625 7.936 -0.311 RESID 69 (I): N 119.231 119.231 120.646 -1.415 RESID 69 (I): HA 3.630 3.630 3.789 -0.159 RESID 69 (I): C 177.138 177.138 178.444 -1.306 RESID 69 (I): CA 64.540 64.540 64.747 -0.207 RESID 69 (I): CB 37.050 37.050 38.081 -1.031 RESID 69 (I): H 8.113 8.113 7.315 0.798 RESID 70 (V): N 120.164 120.164 119.937 0.227 RESID 70 (V): HA 3.417 3.417 3.701 -0.284 RESID 70 (V): C 177.079 177.079 176.759 0.320 RESID 70 (V): CA 67.274 67.274 66.430 0.844 RESID 70 (V): CB 31.258 31.258 31.713 -0.455 RESID 70 (V): H 8.478 8.478 8.461 0.017 RESID 71 (E): N 118.293 118.293 119.443 -1.150 RESID 71 (E): HA 4.054 4.054 4.263 -0.209 RESID 71 (E): C 179.009 179.009 178.597 0.412 RESID 71 (E): CA 59.416 59.416 59.277 0.139 RESID 71 (E): CB 28.822 28.822 29.239 -0.417 RESID 71 (E): H 8.152 8.152 8.221 -0.069 RESID 72 (Y): N 120.091 120.091 120.426 -0.335 RESID 72 (Y): HA 4.162 4.162 4.195 -0.033 RESID 72 (Y): C 176.404 176.404 177.006 -0.602 RESID 72 (Y): CA 61.132 61.132 61.572 -0.440 RESID 72 (Y): CB 38.137 38.137 38.520 -0.383 RESID 72 (Y): H 7.959 7.959 7.731 0.228 RESID 73 (A): N 120.133 120.133 120.695 -0.562 RESID 73 (A): HA 3.630 3.630 3.925 -0.295 RESID 73 (A): C 179.182 179.182 179.205 -0.023 RESID 73 (A): CA 55.112 55.112 54.994 0.118 RESID 73 (A): CB 18.191 18.191 18.307 -0.116 RESID 73 (A): H 8.604 8.604 7.947 0.657 RESID 74 (Q): N 115.553 115.553 117.127 -1.574 RESID 74 (Q): HA 4.138 4.138 3.994 0.144 RESID 74 (Q): C 180.595 180.595 178.809 1.786 RESID 74 (Q): CA 59.095 59.095 58.323 0.772 RESID 74 (Q): CB 28.575 28.575 28.734 -0.159 RESID 74 (Q): H 8.619 8.619 8.207 0.412 RESID 75 (K): N 122.396 122.396 119.368 3.028 RESID 75 (K): HA 4.028 4.028 4.021 0.007 RESID 75 (K): C 178.521 178.521 178.605 -0.084 RESID 75 (K): CA 59.058 59.058 58.368 0.690 RESID 75 (K): CB 31.599 31.599 31.952 -0.353 RESID 75 (K): H 8.123 8.123 7.562 0.561 RESID 76 (E): N 116.294 116.294 115.394 0.900 RESID 76 (E): HA 4.099 4.099 4.246 -0.147 RESID 76 (E): C 175.957 175.957 177.421 -1.464 RESID 76 (E): CA 55.605 55.605 56.085 -0.480 RESID 76 (E): CB 29.824 29.824 29.583 0.241 RESID 76 (E): H 7.450 7.450 7.687 -0.237 RESID 77 (G): N 107.446 107.446 107.325 0.121 RESID 77 (G): C 174.520 174.520 174.856 -0.336 RESID 77 (G): CA 45.807 45.807 45.770 0.037 RESID 77 (G): H 7.763 7.763 7.431 0.332 RESID 78 (L): N 120.179 120.179 120.265 -0.086 RESID 78 (L): HA 4.388 4.388 4.215 0.173 RESID 78 (L): C 175.914 175.914 176.522 -0.608 RESID 78 (L): CA 53.472 53.472 54.836 -1.364 RESID 78 (L): CB 41.889 41.889 42.042 -0.153 RESID 78 (L): H 7.930 7.930 7.807 0.123 RESID 79 (R): N 122.207 122.207 124.342 -2.135 RESID 79 (R): HA 4.397 4.397 4.344 0.053 RESID 79 (R): C 174.960 174.960 174.771 0.189 RESID 79 (R): CA 55.648 55.648 56.347 -0.699 RESID 79 (R): CB 30.476 30.476 30.945 -0.469 RESID 79 (R): H 8.241 8.241 8.401 -0.160 RESID 80 (V): N 123.333 123.333 123.293 0.040 RESID 80 (V): HA 5.295 5.295 4.947 0.348 RESID 80 (V): C 174.048 174.048 174.285 -0.237 RESID 80 (V): CA 60.041 60.041 61.593 -1.552 RESID 80 (V): CB 34.305 34.305 34.631 -0.326 RESID 80 (V): H 8.359 8.359 8.434 -0.075 RESID 81 (L): N 128.719 128.719 129.096 -0.377 RESID 81 (L): HA 5.104 5.104 5.452 -0.348 RESID 81 (L): C 174.484 174.484 174.560 -0.076 RESID 81 (L): CA 54.120 54.120 53.716 0.404 RESID 81 (L): CB 44.955 44.955 45.623 -0.668 RESID 81 (L): H 8.650 8.650 9.021 -0.371 RESID 82 (V): N 122.487 122.487 128.161 -5.674 RESID 82 (V): HA 5.097 5.097 4.444 0.653 RESID 82 (V): C 174.525 174.525 174.752 -0.227 RESID 82 (V): CA 60.285 60.285 61.431 -1.146 RESID 82 (V): CB 34.789 34.789 31.901 2.888 RESID 82 (V): H 8.781 8.781 8.445 0.336 RESID 83 (I): N 128.082 128.082 129.782 -1.700 RESID 83 (I): HA 4.930 4.930 4.305 0.625 RESID 83 (I): C 172.925 172.925 174.502 -1.577 RESID 83 (I): CA 59.941 59.941 60.786 -0.845 RESID 83 (I): CB 40.186 40.186 37.908 2.278 RESID 83 (I): H 9.527 9.527 8.916 0.611 RESID 84 (K): N 128.493 128.493 126.611 1.882 RESID 84 (K): HA 5.048 5.048 5.512 -0.464 RESID 84 (K): C 174.027 174.027 175.487 -1.460 RESID 84 (K): CA 53.253 53.253 53.525 -0.272 RESID 84 (K): CB 34.652 34.652 36.096 -1.444 RESID 84 (K): H 8.721 8.721 8.834 -0.113 RESID 85 (V): N 126.729 126.729 124.243 2.486 RESID 85 (V): HA 4.736 4.736 4.277 0.459 RESID 85 (V): C 175.935 175.935 176.652 -0.717 RESID 85 (V): CA 60.200 60.200 62.228 -2.029 RESID 85 (V): CB 30.847 30.847 32.673 -1.827 RESID 85 (V): H 8.643 8.643 7.864 0.779 RESID 86 (A): N 132.930 132.930 130.898 2.032 RESID 86 (A): HA 4.430 4.430 4.018 0.412 RESID 86 (A): C 175.635 175.635 178.527 -2.892 RESID 86 (A): CA 51.504 51.504 54.193 -2.689 RESID 86 (A): CB 20.821 20.821 18.928 1.893 RESID 86 (A): H 8.835 8.835 8.671 0.164 RESID 87 (Q): N 118.719 118.719 115.303 3.416 RESID 87 (Q): HA 4.469 4.469 3.864 0.605 RESID 87 (Q): C 175.949 175.949 177.057 -1.108 RESID 87 (Q): CA 55.260 55.260 58.385 -3.124 RESID 87 (Q): CB 30.432 30.432 26.252 4.180 RESID 87 (Q): H 8.570 8.570 8.547 0.023 RESID 88 (D): HA 4.480 4.480 4.391 0.089 RESID 88 (D): CA 55.454 55.454 56.118 -0.664 RESID 88 (D): CB 41.204 41.204 41.296 -0.092 RESID 89 (Q): HA 4.047 4.047 3.774 0.273 RESID 89 (Q): CA 56.687 56.687 58.472 -1.786 RESID 89 (Q): CB 27.850 27.850 27.034 0.816 RESID 92 (L): N 125.291 125.291 120.353 4.938 RESID 92 (L): HA 4.201 4.201 4.038 0.163 RESID 92 (L): CA 55.057 55.057 57.840 -2.783 RESID 92 (L): CB 42.046 42.046 42.112 -0.066 RESID 92 (L): H 8.277 8.277 8.482 -0.205 RESID 93 (E): CB 29.756 29.756 29.428 0.328 RESID 94 (R): HA 4.049 4.049 4.088 -0.039 RESID 94 (R): C 178.544 178.544 178.569 -0.025 RESID 94 (R): CA 58.607 58.607 58.916 -0.309 RESID 94 (R): CB 29.614 29.614 29.694 -0.080 RESID 95 (F): N 117.407 117.407 118.454 -1.047 RESID 95 (F): HA 4.375 4.375 4.337 0.038 RESID 95 (F): CA 60.231 60.231 60.191 0.040 RESID 95 (F): CB 37.942 37.942 39.344 -1.403 RESID 95 (F): H 8.419 8.419 7.703 0.716 RESID 96 (Y): HA 3.808 3.808 3.982 -0.174 RESID 96 (Y): C 177.728 177.728 177.405 0.323 RESID 96 (Y): CA 63.156 63.156 61.398 1.758 RESID 96 (Y): CB 37.700 37.700 38.629 -0.929 RESID 97 (E): N 119.054 119.054 117.799 1.255 RESID 97 (E): HA 4.063 4.063 3.747 0.316 RESID 97 (E): C 179.071 179.071 178.774 0.297 RESID 97 (E): CA 58.760 58.760 59.318 -0.558 RESID 97 (E): CB 29.172 29.172 29.280 -0.108 RESID 97 (E): H 7.858 7.858 8.076 -0.218 RESID 98 (Q): N 119.385 119.385 118.618 0.767 RESID 98 (Q): HA 3.901 3.901 3.987 -0.086 RESID 98 (Q): C 177.599 177.599 178.393 -0.794 RESID 98 (Q): CA 58.311 58.311 58.682 -0.371 RESID 98 (Q): CB 27.766 27.766 27.859 -0.093 RESID 98 (Q): H 7.747 7.747 7.488 0.259 RESID 99 (L): N 118.348 118.348 119.129 -0.781 RESID 99 (L): HA 4.019 4.019 3.931 0.088 RESID 99 (L): C 178.669 178.669 178.922 -0.253 RESID 99 (L): CA 57.430 57.430 57.602 -0.172 RESID 99 (L): CB 41.503 41.503 41.336 0.167 RESID 99 (L): H 7.891 7.891 7.308 0.583 RESID 100 (K): N 118.332 118.332 119.209 -0.877 RESID 100 (K): HA 4.509 4.509 3.973 0.536 RESID 100 (K): C 180.846 180.846 178.841 2.005 RESID 100 (K): CA 59.088 59.088 58.247 0.841 RESID 100 (K): CB 32.269 32.269 31.911 0.358 RESID 100 (K): H 7.560 7.560 7.258 0.302 RESID 101 (K): N 121.944 121.944 118.480 3.464 RESID 101 (K): HA 4.072 4.072 4.094 -0.022 RESID 101 (K): C 177.707 177.707 177.520 0.187 RESID 101 (K): CA 58.871 58.871 58.262 0.609 RESID 101 (K): CB 32.095 32.095 32.566 -0.471 RESID 101 (K): H 7.959 7.959 7.639 0.320 RESID 102 (D): N 118.788 118.788 117.133 1.655 RESID 102 (D): HA 4.694 4.694 4.452 0.242 RESID 102 (D): C 176.359 176.359 177.552 -1.193 RESID 102 (D): CA 54.579 54.579 55.658 -1.079 RESID 102 (D): CB 40.574 40.574 42.598 -2.024 RESID 102 (D): H 7.893 7.893 7.770 0.123 RESID 103 (G): N 107.024 107.024 107.115 -0.091 RESID 103 (G): C 174.328 174.328 174.410 -0.082 RESID 103 (G): CA 45.345 45.345 44.767 0.578 RESID 103 (G): H 7.866 7.866 8.195 -0.329 RESID 104 (V): N 123.060 123.060 122.121 0.939 RESID 104 (V): HA 3.973 3.973 3.836 0.137 RESID 104 (V): C 175.023 175.023 175.216 -0.193 RESID 104 (V): CA 61.878 61.878 63.430 -1.552 RESID 104 (V): CB 32.088 32.088 31.839 0.249 RESID 104 (V): H 7.955 7.955 7.552 0.403 RESID 105 (D): N 127.987 127.987 129.017 -1.030 RESID 105 (D): HA 4.575 4.575 4.676 -0.101 RESID 105 (D): C 173.624 173.624 174.577 -0.953 RESID 105 (D): CA 54.087 54.087 53.232 0.855 RESID 105 (D): CB 40.660 40.660 40.772 -0.112 RESID 105 (D): H 8.399 8.399 8.243 0.156 RESID 106 (V): N 125.798 125.798 123.439 2.359 RESID 106 (V): HA 4.815 4.815 4.681 0.134 RESID 106 (V): C 174.902 174.902 174.479 0.423 RESID 106 (V): CA 60.194 60.194 61.133 -0.939 RESID 106 (V): CB 34.179 34.179 33.878 0.301 RESID 106 (V): H 7.550 7.550 7.675 -0.125 RESID 107 (R): N 128.099 128.099 127.501 0.598 RESID 107 (R): HA 4.876 4.876 4.897 -0.021 RESID 107 (R): C 173.815 173.815 174.595 -0.780 RESID 107 (R): CA 53.386 53.386 53.387 -0.001 RESID 107 (R): CB 31.195 31.195 33.345 -2.150 RESID 107 (R): H 9.132 9.132 9.080 0.052 RESID 108 (V): N 123.979 123.979 122.024 1.955 RESID 108 (V): HA 4.942 4.942 5.164 -0.222 RESID 108 (V): C 175.854 175.854 176.783 -0.929 RESID 108 (V): CA 60.017 60.017 60.731 -0.714 RESID 108 (V): CB 32.844 32.844 31.818 1.026 RESID 108 (V): H 8.561 8.561 8.907 -0.346 RESID 109 (T): N 120.144 120.144 119.299 0.845 RESID 109 (T): HA 4.815 4.815 4.226 0.589 RESID 109 (T): C 171.867 171.867 176.007 -4.140 RESID 109 (T): CA 59.613 59.613 62.577 -2.964 RESID 109 (T): CB 69.720 69.720 69.576 0.144 RESID 109 (T): H 8.803 8.803 8.716 0.087 RESID 110 (D): N 123.212 123.212 120.045 3.167 RESID 110 (D): HA 4.969 4.969 4.271 0.698 RESID 110 (D): C 175.739 175.739 175.666 0.073 RESID 110 (D): CA 53.243 53.243 56.742 -3.499 RESID 110 (D): CB 41.351 41.351 39.735 1.616 RESID 110 (D): H 8.363 8.363 8.608 -0.245 RESID 111 (N): N 116.298 116.298 119.314 -3.016 RESID 111 (N): HA 4.876 4.876 4.686 0.190 RESID 111 (N): C 174.756 174.756 176.729 -1.973 RESID 111 (N): CA 52.132 52.132 52.969 -0.837 RESID 111 (N): CB 40.765 40.765 39.604 1.161 RESID 111 (N): H 8.085 8.085 8.088 -0.003 RESID 112 (E): HA 3.848 3.848 4.057 -0.209 RESID 112 (E): C 177.016 177.016 177.982 -0.966 RESID 112 (E): CA 59.480 59.480 59.784 -0.304 RESID 112 (E): CB 29.674 29.674 29.579 0.095 RESID 113 (D): N 121.033 121.033 119.192 1.841 RESID 113 (D): HA 4.413 4.413 4.519 -0.106 RESID 113 (D): C 178.988 178.988 178.468 0.520 RESID 113 (D): CA 57.855 57.855 56.588 1.267 RESID 113 (D): CB 40.502 40.502 41.272 -0.770 RESID 113 (D): H 8.219 8.219 7.953 0.266 RESID 114 (E): N 121.280 121.280 118.847 2.433 RESID 114 (E): HA 4.065 4.065 4.104 -0.039 RESID 114 (E): C 178.776 178.776 178.553 0.223 RESID 114 (E): CA 58.714 58.714 58.889 -0.175 RESID 114 (E): CB 29.213 29.213 29.097 0.116 RESID 114 (E): H 8.296 8.296 8.325 -0.029 RESID 115 (A): N 120.924 120.924 121.389 -0.465 RESID 115 (A): HA 3.838 3.838 4.088 -0.250 RESID 115 (A): C 178.502 178.502 179.282 -0.780 RESID 115 (A): CA 55.638 55.638 55.151 0.487 RESID 115 (A): CB 18.497 18.497 18.404 0.093 RESID 115 (A): H 7.853 7.853 7.557 0.296 RESID 116 (K): N 116.616 116.616 117.123 -0.507 RESID 116 (K): HA 3.719 3.719 4.048 -0.329 RESID 116 (K): C 178.097 178.097 178.712 -0.615 RESID 116 (K): CA 60.752 60.752 59.058 1.694 RESID 116 (K): CB 32.555 32.555 31.982 0.573 RESID 116 (K): H 8.091 8.091 7.585 0.506 RESID 117 (K): N 118.990 118.990 120.250 -1.260 RESID 117 (K): HA 3.911 3.911 3.958 -0.047 RESID 117 (K): C 179.186 179.186 179.291 -0.105 RESID 117 (K): CA 59.571 59.571 59.504 0.067 RESID 117 (K): CB 32.520 32.520 32.236 0.284 RESID 117 (K): H 7.742 7.742 7.847 -0.105 RESID 118 (R): N 117.441 117.441 119.027 -1.586 RESID 118 (R): HA 4.140 4.140 4.091 0.049 RESID 118 (R): C 178.921 178.921 178.840 0.081 RESID 118 (R): CA 57.671 57.671 58.972 -1.301 RESID 118 (R): CB 29.661 29.661 29.695 -0.035 RESID 118 (R): H 8.468 8.468 7.570 0.898 RESID 119 (L): N 120.100 120.100 119.708 0.392 RESID 119 (L): HA 3.960 3.960 3.863 0.097 RESID 119 (L): C 177.554 177.554 178.685 -1.131 RESID 119 (L): CA 57.881 57.881 58.497 -0.616 RESID 119 (L): CB 41.889 41.889 41.460 0.429 RESID 119 (L): H 8.322 8.322 7.619 0.703 RESID 120 (K): N 118.238 118.238 119.481 -1.243 RESID 120 (K): HA 3.822 3.822 3.943 -0.121 RESID 120 (K): C 178.703 178.703 179.102 -0.399 RESID 120 (K): CA 60.346 60.346 59.519 0.827 RESID 120 (K): CB 32.236 32.236 32.379 -0.143 RESID 120 (K): H 7.990 7.990 7.599 0.391 RESID 121 (E): HA 4.022 4.022 4.056 -0.034 RESID 121 (E): C 177.769 177.769 179.271 -1.502 RESID 121 (E): CA 58.922 58.922 59.176 -0.254 RESID 121 (E): CB 29.454 29.454 29.589 -0.135 RESID 122 (L): N 119.454 119.454 120.819 -1.365 RESID 122 (L): HA 4.133 4.133 4.454 -0.321 RESID 122 (L): C 178.991 178.991 179.308 -0.317 RESID 122 (L): CA 57.326 57.326 57.811 -0.485 RESID 122 (L): CB 41.679 41.679 41.997 -0.318 RESID 122 (L): H 7.930 7.930 8.176 -0.246 RESID 123 (L): N 117.862 117.862 117.978 -0.116 RESID 123 (L): HA 4.067 4.067 4.202 -0.135 RESID 123 (L): C 179.178 179.178 179.440 -0.262 RESID 123 (L): CA 56.920 56.920 56.960 -0.040 RESID 123 (L): CB 41.210 41.210 41.074 0.136 RESID 123 (L): H 8.095 8.095 8.068 0.027 RESID 124 (E): N 118.975 118.975 117.992 0.983 RESID 124 (E): HA 4.129 4.129 4.084 0.045 RESID 124 (E): C 177.777 177.777 177.658 0.119 RESID 124 (E): CA 58.087 58.087 58.719 -0.632 RESID 124 (E): CB 29.540 29.540 29.288 0.252 RESID 124 (E): H 7.930 7.930 7.867 0.063 RESID 125 (K): N 118.933 118.933 116.428 2.505 RESID 125 (K): HA 4.337 4.337 4.412 -0.075 RESID 125 (K): C 178.188 178.188 177.300 0.888 RESID 125 (K): CA 56.980 56.980 57.646 -0.666 RESID 125 (K): CB 32.608 32.608 34.905 -2.297 RESID 125 (K): H 7.729 7.729 7.692 0.037 RESID 126 (V): N 117.933 117.933 112.916 5.017 RESID 126 (V): HA 4.022 4.022 4.236 -0.214 RESID 126 (V): C 176.947 176.947 174.446 2.501 RESID 126 (V): CA 63.641 63.641 63.234 0.407 RESID 126 (V): CB 31.859 31.859 33.973 -2.114 RESID 126 (V): H 8.044 8.044 8.343 -0.299 RESID 127 (G): N 109.813 109.813 107.973 1.840 RESID 127 (G): C 174.264 174.264 172.551 1.713 RESID 127 (G): CA 45.279 45.279 45.814 -0.535 RESID 127 (G): H 8.279 8.279 7.983 0.296 RESID 128 (S): N 115.185 115.185 116.240 -1.055 RESID 128 (S): HA 4.462 4.462 4.782 -0.320 RESID 128 (S): C 174.775 174.775 173.004 1.771 RESID 128 (S): CA 58.739 58.739 58.150 0.589 RESID 128 (S): CB 63.850 63.850 64.625 -0.775 RESID 128 (S): H 8.048 8.048 7.473 0.575 RESID 129 (L): N 123.060 123.060 123.751 -0.691 RESID 129 (L): HA 4.298 4.298 4.056 0.242 RESID 129 (L): C 177.313 177.313 174.096 3.217 RESID 129 (L): CA 55.158 55.158 56.206 -1.048 RESID 129 (L): CB 41.837 41.837 42.555 -0.718 RESID 129 (L): H 8.147 8.147 8.592 -0.445 RESID 130 (E): N 120.088 120.088 122.993 -2.905 RESID 130 (E): HA 4.181 4.181 4.385 -0.204 RESID 130 (E): C 176.148 176.148 174.361 1.787 RESID 130 (E): CA 56.726 56.726 54.717 2.009 RESID 130 (E): CB 30.026 30.026 31.403 -1.377 RESID 130 (E): H 8.242 8.242 7.800 0.442 N HA C CA CB H RESID 3 (T): ----- 0.027 -1.283 2.155 1.497 ----- RESID 4 (V): -1.108 -0.145 -1.403 -0.336 1.190 0.467 RESID 5 (V): 2.287 -0.521 -0.549 0.683 -1.264 0.397 RESID 6 (I): 1.088 0.106 -1.911 0.227 -0.016 0.420 RESID 7 (V): 0.071 0.351 -1.279 -1.053 0.797 0.787 RESID 8 (V): -1.909 -0.163 0.499 0.141 -0.060 0.508 RESID 9 (S): -1.613 -0.024 0.862 -0.284 0.116 -0.822 RESID 10 (N): ----- 0.493 1.136 -1.252 -0.465 ----- RESID 11 (D): 1.247 -0.030 -0.218 -1.212 -0.005 0.643 RESID 12 (E): 2.037 -0.089 -0.191 0.207 0.352 0.184 RESID 13 (R): 0.797 -0.025 0.734 -0.031 -1.270 -0.083 RESID 14 (I): -0.916 -0.337 0.091 1.760 -0.403 -0.249 RESID 15 (L): -3.184 -0.254 -1.128 0.313 -0.346 -0.155 RESID 16 (E): -1.644 -0.147 0.517 -0.124 -0.250 -0.081 RESID 17 (E): -0.536 -0.074 0.674 0.174 0.153 0.201 RESID 18 (L): 0.482 -0.137 -1.683 0.079 -0.574 0.394 RESID 19 (L): 1.960 -0.266 -0.028 0.806 -0.615 0.332 RESID 20 (E): -0.169 -0.121 -1.730 0.155 -0.041 -0.260 RESID 21 (V): -2.525 -0.114 0.249 -0.298 -0.349 -0.181 RESID 22 (V): 1.627 -0.086 -1.006 0.266 -0.506 0.367 RESID 23 (L): -0.621 0.065 0.527 -0.432 0.030 -0.076 RESID 24 (K): -1.305 0.004 0.248 -0.904 0.551 -0.203 RESID 25 (S): -0.053 -0.027 0.415 0.677 -0.883 0.172 RESID 26 (D): -1.543 -0.178 -0.948 -0.044 -0.909 0.016 RESID 27 (P): ----- -0.065 0.294 0.054 -0.202 ----- RESID 28 (N): -1.430 0.029 0.125 -1.200 0.114 0.746 RESID 29 (V): -1.356 -0.171 -1.872 -1.704 1.060 -0.375 RESID 30 (K): -1.452 0.383 -1.870 -2.119 -0.754 -0.571 RESID 31 (T): 4.088 1.556 0.986 -3.477 3.497 0.189 RESID 32 (V): -4.300 0.001 -1.928 -0.637 0.005 -0.096 RESID 33 (R): 1.396 0.303 -1.490 -1.373 -0.842 0.258 RESID 34 (T): 1.529 0.146 -3.165 -0.584 -2.769 -0.177 RESID 35 (D): 1.963 0.268 -0.756 -0.715 0.707 -0.403 RESID 36 (D): -2.551 0.144 -1.080 -1.813 0.993 0.514 RESID 37 (K): -0.361 -0.190 -1.435 0.066 0.349 0.486 RESID 38 (E): -0.462 -0.105 0.859 0.275 -0.424 -0.082 RESID 39 (K): 0.242 0.126 -0.338 -1.472 -1.436 -0.088 RESID 40 (V): -1.911 -0.297 -0.633 1.400 -0.599 -0.172 RESID 41 (K): -1.554 -0.105 -0.664 0.806 0.126 0.253 RESID 42 (E): 0.048 0.018 0.911 -0.106 0.457 0.046 RESID 43 (E): -1.397 0.027 0.535 -0.348 -0.660 0.184 RESID 44 (I): 1.343 -0.028 -0.557 0.465 -0.279 0.577 RESID 45 (E): -0.025 -0.040 0.002 0.002 -0.101 0.146 RESID 46 (K): -0.580 -0.150 0.027 0.710 0.039 0.388 RESID 47 (A): 0.011 -0.044 0.314 0.201 -0.901 0.381 RESID 48 (R): 2.260 -0.009 2.204 0.722 -0.420 0.615 RESID 49 (K): 1.218 -0.097 0.129 0.173 -0.191 0.601 RESID 50 (Q): -1.680 0.052 -1.026 -0.743 -0.390 -0.114 RESID 51 (G): 1.739 ----- 0.841 1.350 ----- -0.262 RESID 52 (R): -1.844 0.385 -0.779 -2.158 2.360 0.218 RESID 53 (P): ----- 0.383 -1.476 -0.462 -0.580 ----- RESID 54 (I): -4.393 0.686 -1.838 -2.556 0.399 0.144 RESID 55 (V): -2.287 -0.364 -1.537 -0.742 -0.656 0.118 RESID 56 (I): 0.335 -0.527 -1.419 0.767 1.581 0.846 RESID 57 (F): -0.368 -0.270 -1.057 0.383 -0.543 0.278 RESID 58 (I): 9.334 -0.120 -1.445 -0.453 -0.344 0.690 RESID 59 (R): 0.939 0.404 1.179 -3.475 -0.216 -0.213 RESID 60 (G): 4.423 ----- -1.071 1.761 ----- -0.540 RESID 61 (A): -3.632 0.058 -1.262 -0.438 0.404 -0.535 RESID 62 (Y): ----- 0.598 ----- 3.777 -0.040 ----- RESID 63 (E): ----- -0.203 -2.107 0.373 0.265 ----- RESID 64 (E): -0.016 0.710 -0.424 0.757 -0.340 1.379 RESID 65 (V): -1.224 -0.026 -1.090 -0.066 0.485 0.212 RESID 66 (V): -1.163 -0.310 0.093 0.951 0.183 0.093 RESID 67 (R): ----- -0.406 -0.423 0.259 -0.686 ----- RESID 68 (D): -1.177 -0.145 0.137 -0.364 0.830 -0.311 RESID 69 (I): -1.415 -0.159 -1.306 -0.207 -1.031 0.798 RESID 70 (V): 0.227 -0.284 0.320 0.844 -0.455 0.017 RESID 71 (E): -1.150 -0.209 0.412 0.139 -0.417 -0.069 RESID 72 (Y): -0.335 -0.033 -0.602 -0.440 -0.383 0.228 RESID 73 (A): -0.562 -0.295 -0.023 0.118 -0.116 0.657 RESID 74 (Q): -1.574 0.144 1.786 0.772 -0.159 0.412 RESID 75 (K): 3.028 0.007 -0.084 0.690 -0.353 0.561 RESID 76 (E): 0.900 -0.147 -1.464 -0.480 0.241 -0.237 RESID 77 (G): 0.121 ----- -0.336 0.037 ----- 0.332 RESID 78 (L): -0.086 0.173 -0.608 -1.364 -0.153 0.123 RESID 79 (R): -2.135 0.053 0.189 -0.699 -0.469 -0.160 RESID 80 (V): 0.040 0.348 -0.237 -1.552 -0.326 -0.075 RESID 81 (L): -0.377 -0.348 -0.076 0.404 -0.668 -0.371 RESID 82 (V): -5.674 0.653 -0.227 -1.146 2.888 0.336 RESID 83 (I): -1.700 0.625 -1.577 -0.845 2.278 0.611 RESID 84 (K): 1.882 -0.464 -1.460 -0.272 -1.444 -0.113 RESID 85 (V): 2.486 0.459 -0.717 -2.029 -1.827 0.779 RESID 86 (A): 2.032 0.412 -2.892 -2.689 1.893 0.164 RESID 87 (Q): 3.416 0.605 -1.108 -3.124 4.180 0.023 RESID 88 (D): ----- 0.089 ----- -0.664 -0.092 ----- RESID 89 (Q): ----- 0.273 ----- -1.786 0.816 ----- RESID 92 (L): 4.938 0.163 ----- -2.783 -0.066 -0.205 RESID 93 (E): ----- ----- ----- ----- 0.328 ----- RESID 94 (R): ----- -0.039 -0.025 -0.309 -0.080 ----- RESID 95 (F): -1.047 0.038 ----- 0.040 -1.403 0.716 RESID 96 (Y): ----- -0.174 0.323 1.758 -0.929 ----- RESID 97 (E): 1.255 0.316 0.297 -0.558 -0.108 -0.218 RESID 98 (Q): 0.767 -0.086 -0.794 -0.371 -0.093 0.259 RESID 99 (L): -0.781 0.088 -0.253 -0.172 0.167 0.583 RESID 100 (K): -0.877 0.536 2.005 0.841 0.358 0.302 RESID 101 (K): 3.464 -0.022 0.187 0.609 -0.471 0.320 RESID 102 (D): 1.655 0.242 -1.193 -1.079 -2.024 0.123 RESID 103 (G): -0.091 ----- -0.082 0.578 ----- -0.329 RESID 104 (V): 0.939 0.137 -0.193 -1.552 0.249 0.403 RESID 105 (D): -1.030 -0.101 -0.953 0.855 -0.112 0.156 RESID 106 (V): 2.359 0.134 0.423 -0.939 0.301 -0.125 RESID 107 (R): 0.598 -0.021 -0.780 -0.001 -2.150 0.052 RESID 108 (V): 1.955 -0.222 -0.929 -0.714 1.026 -0.346 RESID 109 (T): 0.845 0.589 -4.140 -2.964 0.144 0.087 RESID 110 (D): 3.167 0.698 0.073 -3.499 1.616 -0.245 RESID 111 (N): -3.016 0.190 -1.973 -0.837 1.161 -0.003 RESID 112 (E): ----- -0.209 -0.966 -0.304 0.095 ----- RESID 113 (D): 1.841 -0.106 0.520 1.267 -0.770 0.266 RESID 114 (E): 2.433 -0.039 0.223 -0.175 0.116 -0.029 RESID 115 (A): -0.465 -0.250 -0.780 0.487 0.093 0.296 RESID 116 (K): -0.507 -0.329 -0.615 1.694 0.573 0.506 RESID 117 (K): -1.260 -0.047 -0.105 0.067 0.284 -0.105 RESID 118 (R): -1.586 0.049 0.081 -1.301 -0.035 0.898 RESID 119 (L): 0.392 0.097 -1.131 -0.616 0.429 0.703 RESID 120 (K): -1.243 -0.121 -0.399 0.827 -0.143 0.391 RESID 121 (E): ----- -0.034 -1.502 -0.254 -0.135 ----- RESID 122 (L): -1.365 -0.321 -0.317 -0.485 -0.318 -0.246 RESID 123 (L): -0.116 -0.135 -0.262 -0.040 0.136 0.027 RESID 124 (E): 0.983 0.045 0.119 -0.632 0.252 0.063 RESID 125 (K): 2.505 -0.075 0.888 -0.666 -2.297 0.037 RESID 126 (V): 5.017 -0.214 2.501 0.407 -2.114 -0.299 RESID 127 (G): 1.840 ----- 1.713 -0.535 ----- 0.296 RESID 128 (S): -1.055 -0.320 1.771 0.589 -0.775 0.575 RESID 129 (L): -0.691 0.242 3.217 -1.048 -0.718 -0.445 RESID 130 (E): -2.905 -0.204 1.787 2.009 -1.377 0.442 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 112 Average Difference: -0.073 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 120 Average Difference: -0.028 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 120 Average Difference: 0.357 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 126 Average Difference: 0.269 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 121 Average Difference: 0.059 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 112 Average Difference: -0.153 +/- 0.377 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.905 0.414 RESID 3 (T): HA 4.820 4.820 4.399 0.421 RESID 3 (T): C 172.374 172.374 174.109 -1.735 RESID 3 (T): CA 62.760 62.760 63.260 -0.500 RESID 3 (T): CB 71.441 71.441 69.599 1.843 RESID 4 (V): N 126.881 126.881 127.973 -1.092 RESID 4 (V): HA 4.568 4.568 4.157 0.411 RESID 4 (V): C 173.116 173.116 174.692 -1.576 RESID 4 (V): CA 60.455 60.455 62.095 -1.640 RESID 4 (V): CB 33.800 33.800 31.638 2.162 RESID 4 (V): H 9.097 9.097 8.896 0.201 RESID 5 (V): N 127.172 127.172 123.619 3.553 RESID 5 (V): HA 4.887 4.887 5.472 -0.585 RESID 5 (V): C 174.091 174.091 175.131 -1.040 RESID 5 (V): CA 60.118 60.118 59.188 0.930 RESID 5 (V): CB 32.935 32.935 33.250 -0.315 RESID 5 (V): H 8.811 8.811 8.926 -0.115 RESID 6 (I): N 127.577 127.577 128.879 -1.302 RESID 6 (I): HA 4.620 4.620 4.378 0.242 RESID 6 (I): C 173.328 173.328 175.250 -1.922 RESID 6 (I): CA 59.832 59.832 59.684 0.148 RESID 6 (I): CB 39.930 39.930 38.434 1.496 RESID 6 (I): H 9.210 9.210 8.691 0.519 RESID 7 (V): N 129.024 129.024 129.966 -0.942 RESID 7 (V): HA 4.805 4.805 4.791 0.014 RESID 7 (V): C 173.561 173.561 175.109 -1.548 RESID 7 (V): CA 60.849 60.849 61.628 -0.779 RESID 7 (V): CB 32.360 32.360 31.858 0.502 RESID 7 (V): H 9.294 9.294 8.124 1.170 RESID 8 (V): N 125.318 125.318 128.930 -3.612 RESID 8 (V): HA 5.396 5.396 5.378 0.018 RESID 8 (V): C 175.723 175.723 175.454 0.269 RESID 8 (V): CA 59.617 59.617 60.462 -0.845 RESID 8 (V): CB 34.915 34.915 35.743 -0.828 RESID 8 (V): H 8.898 8.898 7.846 1.052 RESID 9 (S): N 116.544 116.544 118.134 -1.590 RESID 9 (S): HA 4.724 4.724 4.987 -0.263 RESID 9 (S): C 174.552 174.552 173.727 0.825 RESID 9 (S): CA 57.419 57.419 56.998 0.421 RESID 9 (S): CB 64.998 64.998 66.911 -1.913 RESID 9 (S): H 7.833 7.833 7.956 -0.123 RESID 10 (N): HA 4.912 4.912 4.494 0.418 RESID 10 (N): C 176.170 176.170 174.872 1.298 RESID 10 (N): CA 54.141 54.141 55.008 -0.867 RESID 10 (N): CB 38.626 38.626 39.397 -0.771 RESID 11 (D): N 120.164 120.164 119.431 0.733 RESID 11 (D): HA 4.843 4.843 4.782 0.061 RESID 11 (D): C 176.148 176.148 176.273 -0.125 RESID 11 (D): CA 52.620 52.620 54.882 -2.262 RESID 11 (D): CB 42.631 42.631 42.390 0.241 RESID 11 (D): H 8.142 8.142 7.538 0.604 RESID 12 (E): N 127.184 127.184 124.926 2.258 RESID 12 (E): HA 3.853 3.853 4.088 -0.235 RESID 12 (E): C 177.853 177.853 177.913 -0.060 RESID 12 (E): CA 59.547 59.547 59.473 0.074 RESID 12 (E): CB 29.819 29.819 30.009 -0.190 RESID 12 (E): H 9.152 9.152 8.907 0.245 RESID 13 (R): N 119.026 119.026 118.727 0.299 RESID 13 (R): HA 4.103 4.103 4.327 -0.224 RESID 13 (R): C 179.151 179.151 178.585 0.566 RESID 13 (R): CA 58.943 58.943 59.159 -0.216 RESID 13 (R): CB 28.757 28.757 29.447 -0.690 RESID 13 (R): H 8.389 8.389 8.505 -0.116 RESID 14 (I): N 119.238 119.238 119.686 -0.448 RESID 14 (I): HA 3.601 3.601 3.883 -0.282 RESID 14 (I): C 177.905 177.905 178.152 -0.247 RESID 14 (I): CA 64.666 64.666 63.707 0.959 RESID 14 (I): CB 36.780 36.780 36.992 -0.212 RESID 14 (I): H 7.254 7.254 8.173 -0.919 RESID 15 (L): N 117.008 117.008 119.905 -2.897 RESID 15 (L): HA 3.921 3.921 4.192 -0.271 RESID 15 (L): C 178.062 178.062 179.558 -1.496 RESID 15 (L): CA 58.411 58.411 58.427 -0.016 RESID 15 (L): CB 41.169 41.169 41.409 -0.240 RESID 15 (L): H 7.412 7.412 7.583 -0.171 RESID 16 (E): N 117.637 117.637 118.486 -0.849 RESID 16 (E): HA 3.701 3.701 3.842 -0.141 RESID 16 (E): C 179.182 179.182 178.933 0.249 RESID 16 (E): CA 59.417 59.417 59.437 -0.020 RESID 16 (E): CB 29.459 29.459 29.280 0.179 RESID 16 (E): H 7.981 7.981 7.885 0.096 RESID 17 (E): N 119.759 119.759 120.937 -1.178 RESID 17 (E): HA 4.016 4.016 4.066 -0.050 RESID 17 (E): C 179.949 179.949 179.182 0.767 RESID 17 (E): CA 59.195 59.195 58.990 0.205 RESID 17 (E): CB 29.540 29.540 29.788 -0.247 RESID 17 (E): H 8.248 8.248 8.073 0.175 RESID 18 (L): N 119.764 119.764 119.860 -0.096 RESID 18 (L): HA 4.081 4.081 4.162 -0.081 RESID 18 (L): C 177.620 177.620 179.087 -1.467 RESID 18 (L): CA 57.678 57.678 57.484 0.194 RESID 18 (L): CB 41.110 41.110 41.679 -0.569 RESID 18 (L): H 8.486 8.486 8.254 0.232 RESID 19 (L): N 123.102 123.102 120.826 2.276 RESID 19 (L): HA 3.662 3.662 3.193 0.469 RESID 19 (L): C 178.343 178.343 178.129 0.214 RESID 19 (L): CA 59.236 59.236 58.300 0.936 RESID 19 (L): CB 40.651 40.651 41.199 -0.548 RESID 19 (L): H 7.870 7.870 7.728 0.142 RESID 20 (E): N 117.884 117.884 118.043 -0.159 RESID 20 (E): HA 3.904 3.904 3.893 0.011 RESID 20 (E): C 177.707 177.707 179.038 -1.331 RESID 20 (E): CA 59.392 59.392 59.408 -0.016 RESID 20 (E): CB 28.977 28.977 29.381 -0.404 RESID 20 (E): H 7.497 7.497 7.553 -0.056 RESID 21 (V): N 117.709 117.709 119.952 -2.243 RESID 21 (V): HA 3.624 3.624 3.672 -0.048 RESID 21 (V): C 178.523 178.523 178.070 0.453 RESID 21 (V): CA 66.197 66.197 66.309 -0.112 RESID 21 (V): CB 31.147 31.147 31.599 -0.452 RESID 21 (V): H 7.514 7.514 7.367 0.147 RESID 22 (V): N 121.233 121.233 119.876 1.357 RESID 22 (V): HA 3.446 3.446 3.658 -0.211 RESID 22 (V): C 176.868 176.868 177.928 -1.060 RESID 22 (V): CA 67.013 67.013 66.489 0.524 RESID 22 (V): CB 31.314 31.314 31.773 -0.460 RESID 22 (V): H 7.863 7.863 7.369 0.494 RESID 23 (L): N 118.101 118.101 118.498 -0.397 RESID 23 (L): HA 4.065 4.065 4.032 0.033 RESID 23 (L): C 179.701 179.701 178.183 1.518 RESID 23 (L): CA 57.296 57.296 58.160 -0.864 RESID 23 (L): CB 41.704 41.704 41.783 -0.079 RESID 23 (L): H 8.151 8.151 8.086 0.065 RESID 24 (K): N 114.622 114.622 115.389 -0.767 RESID 24 (K): HA 4.137 4.137 4.140 -0.003 RESID 24 (K): C 178.062 178.062 178.701 -0.639 RESID 24 (K): CA 57.368 57.368 58.129 -0.761 RESID 24 (K): CB 32.594 32.594 32.296 0.298 RESID 24 (K): H 7.823 7.823 7.925 -0.102 RESID 25 (S): N 115.474 115.474 116.474 -1.000 RESID 25 (S): HA 4.377 4.377 4.348 0.029 RESID 25 (S): C 174.520 174.520 174.526 -0.006 RESID 25 (S): CA 61.049 61.049 60.732 0.317 RESID 25 (S): CB 63.777 63.777 64.350 -0.573 RESID 25 (S): H 7.798 7.798 7.682 0.116 RESID 26 (D): N 117.424 117.424 118.383 -0.959 RESID 26 (D): HA 4.886 4.886 5.056 -0.170 RESID 26 (D): C 173.521 173.521 174.246 -0.725 RESID 26 (D): CA 52.048 52.048 52.648 -0.600 RESID 26 (D): CB 42.202 42.202 42.844 -0.642 RESID 26 (D): H 7.990 7.990 8.005 -0.015 RESID 27 (P): HA 4.645 4.645 4.438 0.207 RESID 27 (P): C 177.016 177.016 176.876 0.140 RESID 27 (P): CA 63.601 63.601 63.762 -0.161 RESID 27 (P): CB 32.173 32.173 32.455 -0.282 RESID 28 (N): N 115.839 115.839 115.870 -0.031 RESID 28 (N): HA 4.692 4.692 4.492 0.200 RESID 28 (N): C 175.701 175.701 175.820 -0.119 RESID 28 (N): CA 53.472 53.472 54.790 -1.318 RESID 28 (N): CB 39.213 39.213 38.415 0.798 RESID 28 (N): H 8.608 8.608 8.322 0.286 RESID 29 (V): N 120.770 120.770 122.046 -1.276 RESID 29 (V): HA 3.815 3.815 3.906 -0.091 RESID 29 (V): C 175.023 175.023 175.463 -0.440 RESID 29 (V): CA 62.552 62.552 63.665 -1.113 RESID 29 (V): CB 32.147 32.147 31.155 0.992 RESID 29 (V): H 7.428 7.428 7.491 -0.063 RESID 30 (K): N 127.345 127.345 126.511 0.834 RESID 30 (K): HA 4.479 4.479 4.366 0.113 RESID 30 (K): C 174.777 174.777 175.966 -1.189 RESID 30 (K): CA 55.204 55.204 57.089 -1.885 RESID 30 (K): CB 31.949 31.949 33.666 -1.717 RESID 30 (K): H 8.457 8.457 7.771 0.686 RESID 31 (T): N 113.552 113.552 113.833 -0.281 RESID 31 (T): HA 5.723 5.723 5.382 0.341 RESID 31 (T): C 174.593 174.593 173.961 0.632 RESID 31 (T): CA 59.030 59.030 60.381 -1.351 RESID 31 (T): CB 72.206 72.206 71.130 1.076 RESID 31 (T): H 8.164 8.164 8.342 -0.178 RESID 32 (V): N 119.206 119.206 126.689 -7.483 RESID 32 (V): HA 4.405 4.405 4.341 0.064 RESID 32 (V): C 172.663 172.663 174.480 -1.817 RESID 32 (V): CA 61.072 61.072 61.619 -0.547 RESID 32 (V): CB 35.051 35.051 34.192 0.859 RESID 32 (V): H 8.615 8.615 8.850 -0.235 RESID 33 (R): N 130.278 130.278 129.380 0.898 RESID 33 (R): HA 5.331 5.331 5.131 0.200 RESID 33 (R): C 173.836 173.836 175.569 -1.733 RESID 33 (R): CA 54.150 54.150 55.549 -1.399 RESID 33 (R): CB 30.028 30.028 30.691 -0.662 RESID 33 (R): H 8.996 8.996 8.805 0.191 RESID 34 (T): N 121.695 121.695 119.980 1.715 RESID 34 (T): HA 4.483 4.483 4.357 0.126 RESID 34 (T): C 169.769 169.769 173.169 -3.400 RESID 34 (T): CA 60.814 60.814 61.046 -0.232 RESID 34 (T): CB 67.402 67.402 70.318 -2.916 RESID 34 (T): H 8.126 8.126 8.359 -0.233 RESID 35 (D): N 122.198 122.198 122.155 0.043 RESID 35 (D): HA 4.824 4.824 4.307 0.517 RESID 35 (D): C 174.790 174.790 175.798 -1.008 RESID 35 (D): CA 53.386 53.386 55.060 -1.674 RESID 35 (D): CB 41.848 41.848 41.219 0.629 RESID 35 (D): H 7.983 7.983 8.376 -0.393 RESID 36 (D): N 121.091 121.091 120.159 0.932 RESID 36 (D): HA 4.593 4.593 4.490 0.103 RESID 36 (D): C 176.189 176.189 177.386 -1.197 RESID 36 (D): CA 53.055 53.055 54.369 -1.314 RESID 36 (D): CB 42.159 42.159 41.760 0.399 RESID 36 (D): H 8.157 8.157 7.491 0.666 RESID 37 (K): N 125.839 125.839 127.269 -1.430 RESID 37 (K): HA 3.722 3.722 3.974 -0.252 RESID 37 (K): C 176.870 176.870 177.803 -0.933 RESID 37 (K): CA 59.404 59.404 59.316 0.088 RESID 37 (K): CB 32.394 32.394 32.418 -0.024 RESID 37 (K): H 8.843 8.843 8.739 0.104 RESID 38 (E): N 118.369 118.369 118.217 0.152 RESID 38 (E): HA 4.007 4.007 3.945 0.062 RESID 38 (E): C 179.502 179.502 178.164 1.338 RESID 38 (E): CA 58.670 58.670 58.792 -0.122 RESID 38 (E): CB 28.474 28.474 28.751 -0.277 RESID 38 (E): H 8.182 8.182 8.158 0.024 RESID 39 (K): N 121.722 121.722 121.090 0.632 RESID 39 (K): HA 4.165 4.165 4.264 -0.099 RESID 39 (K): C 178.500 178.500 178.398 0.102 RESID 39 (K): CA 57.736 57.736 59.027 -1.291 RESID 39 (K): CB 31.138 31.138 31.882 -0.744 RESID 39 (K): H 7.524 7.524 7.895 -0.371 RESID 40 (V): N 117.199 117.199 119.152 -1.953 RESID 40 (V): HA 3.228 3.228 3.531 -0.303 RESID 40 (V): C 177.362 177.362 178.006 -0.644 RESID 40 (V): CA 67.642 67.642 66.761 0.881 RESID 40 (V): CB 30.903 30.903 31.475 -0.572 RESID 40 (V): H 7.883 7.883 7.663 0.220 RESID 41 (K): N 117.677 117.677 119.095 -1.418 RESID 41 (K): HA 3.442 3.442 3.544 -0.102 RESID 41 (K): C 177.686 177.686 178.913 -1.227 RESID 41 (K): CA 60.809 60.809 59.649 1.160 RESID 41 (K): CB 31.615 31.615 31.562 0.052 RESID 41 (K): H 7.567 7.567 7.789 -0.222 RESID 42 (E): N 118.369 118.369 119.345 -0.976 RESID 42 (E): HA 4.007 4.007 3.980 0.027 RESID 42 (E): C 179.725 179.725 179.278 0.447 RESID 42 (E): CA 59.069 59.069 59.408 -0.339 RESID 42 (E): CB 29.539 29.539 29.601 -0.062 RESID 42 (E): H 7.634 7.634 7.863 -0.229 RESID 43 (E): N 117.906 117.906 118.707 -0.801 RESID 43 (E): HA 4.183 4.183 4.148 0.035 RESID 43 (E): C 179.757 179.757 179.116 0.641 RESID 43 (E): CA 58.366 58.366 58.123 0.243 RESID 43 (E): CB 28.841 28.841 28.960 -0.119 RESID 43 (E): H 8.162 8.162 7.893 0.269 RESID 44 (I): N 122.291 122.291 120.267 2.024 RESID 44 (I): HA 3.612 3.612 3.622 -0.010 RESID 44 (I): C 177.101 177.101 177.661 -0.560 RESID 44 (I): CA 66.355 66.355 65.814 0.541 RESID 44 (I): CB 37.460 37.460 37.721 -0.261 RESID 44 (I): H 8.742 8.742 8.340 0.402 RESID 45 (E): N 119.892 119.892 120.931 -1.039 RESID 45 (E): HA 4.058 4.058 4.026 0.032 RESID 45 (E): C 178.991 178.991 178.631 0.360 RESID 45 (E): CA 59.665 59.665 59.694 -0.029 RESID 45 (E): CB 29.161 29.161 29.539 -0.378 RESID 45 (E): H 8.171 8.171 7.951 0.220 RESID 46 (K): N 118.064 118.064 118.957 -0.893 RESID 46 (K): HA 3.982 3.982 4.070 -0.088 RESID 46 (K): C 178.837 178.837 179.105 -0.268 RESID 46 (K): CA 59.741 59.741 58.824 0.917 RESID 46 (K): CB 32.443 32.443 31.834 0.609 RESID 46 (K): H 7.785 7.785 7.455 0.330 RESID 47 (A): N 121.817 121.817 123.086 -1.269 RESID 47 (A): HA 4.031 4.031 4.054 -0.023 RESID 47 (A): C 179.859 179.859 178.835 1.024 RESID 47 (A): CA 55.295 55.295 55.384 -0.089 RESID 47 (A): CB 17.656 17.656 18.525 -0.869 RESID 47 (A): H 8.123 8.123 8.164 -0.041 RESID 48 (R): N 119.080 119.080 117.169 1.911 RESID 48 (R): HA 4.089 4.089 4.159 -0.070 RESID 48 (R): C 180.155 180.155 178.398 1.757 RESID 48 (R): CA 59.197 59.197 58.025 1.172 RESID 48 (R): CB 29.510 29.510 30.004 -0.494 RESID 48 (R): H 8.768 8.768 7.634 1.134 RESID 49 (K): N 119.951 119.951 119.432 0.519 RESID 49 (K): HA 4.039 4.039 4.144 -0.105 RESID 49 (K): C 178.288 178.288 178.295 -0.007 RESID 49 (K): CA 58.837 58.837 58.680 0.157 RESID 49 (K): CB 32.143 32.143 32.601 -0.458 RESID 49 (K): H 8.037 8.037 8.069 -0.032 RESID 50 (Q): N 115.284 115.284 114.579 0.705 RESID 50 (Q): HA 4.342 4.342 4.422 -0.080 RESID 50 (Q): C 176.180 176.180 176.853 -0.673 RESID 50 (Q): CA 55.741 55.741 55.140 0.601 RESID 50 (Q): CB 29.565 29.565 29.538 0.027 RESID 50 (Q): H 7.740 7.740 7.680 0.060 RESID 51 (G): N 109.725 109.725 108.656 1.069 RESID 51 (G): C 174.552 174.552 173.784 0.768 RESID 51 (G): CA 46.363 46.363 45.946 0.417 RESID 51 (G): H 8.027 8.027 7.967 0.060 RESID 52 (R): N 119.064 119.064 119.813 -0.749 RESID 52 (R): HA 4.897 4.897 4.711 0.186 RESID 52 (R): C 173.123 173.123 174.185 -1.062 RESID 52 (R): CA 52.247 52.247 52.938 -0.691 RESID 52 (R): CB 32.366 32.366 30.537 1.829 RESID 52 (R): H 7.969 7.969 7.892 0.077 RESID 53 (P): HA 4.855 4.855 5.003 -0.148 RESID 53 (P): C 174.069 174.069 175.890 -1.821 RESID 53 (P): CA 61.818 61.818 62.948 -1.130 RESID 53 (P): CB 32.060 32.060 32.485 -0.425 RESID 54 (I): N 116.301 116.301 120.812 -4.511 RESID 54 (I): HA 5.238 5.238 4.824 0.414 RESID 54 (I): C 171.709 171.709 173.657 -1.948 RESID 54 (I): CA 57.774 57.774 59.243 -1.469 RESID 54 (I): CB 41.558 41.558 42.164 -0.606 RESID 54 (I): H 7.920 7.920 8.051 -0.131 RESID 55 (V): N 126.302 126.302 129.181 -2.879 RESID 55 (V): HA 4.924 4.924 5.215 -0.291 RESID 55 (V): C 173.624 173.624 175.087 -1.463 RESID 55 (V): CA 59.795 59.795 60.462 -0.667 RESID 55 (V): CB 32.828 32.828 32.736 0.092 RESID 55 (V): H 8.652 8.652 8.742 -0.089 RESID 56 (I): N 127.503 127.503 128.117 -0.614 RESID 56 (I): HA 4.664 4.664 4.773 -0.109 RESID 56 (I): C 173.479 173.479 175.222 -1.743 RESID 56 (I): CA 59.007 59.007 58.550 0.457 RESID 56 (I): CB 40.285 40.285 37.385 2.900 RESID 56 (I): H 9.124 9.124 8.105 1.019 RESID 57 (F): N 125.302 125.302 128.644 -3.342 RESID 57 (F): HA 5.216 5.216 5.304 -0.088 RESID 57 (F): C 174.536 174.536 175.939 -1.403 RESID 57 (F): CA 56.961 56.961 57.287 -0.326 RESID 57 (F): CB 40.429 40.429 39.496 0.933 RESID 57 (F): H 8.971 8.971 8.510 0.461 RESID 58 (I): N 126.472 126.472 118.310 8.162 RESID 58 (I): HA 4.515 4.515 4.779 -0.264 RESID 58 (I): C 173.391 173.391 173.958 -0.567 RESID 58 (I): CA 59.090 59.090 59.009 0.081 RESID 58 (I): CB 41.742 41.742 42.251 -0.509 RESID 58 (I): H 9.248 9.248 8.765 0.483 RESID 59 (R): N 124.681 124.681 121.449 3.232 RESID 59 (R): HA 4.929 4.929 5.185 -0.256 RESID 59 (R): C 178.521 178.521 178.011 0.510 RESID 59 (R): CA 55.742 55.742 55.416 0.326 RESID 59 (R): CB 30.918 30.918 32.999 -2.081 RESID 59 (R): H 8.587 8.587 8.923 -0.336 RESID 60 (G): N 108.848 108.848 109.159 -0.311 RESID 60 (G): C 174.775 174.775 174.538 0.237 RESID 60 (G): CA 46.967 46.967 47.279 -0.312 RESID 60 (G): H 7.732 7.732 8.388 -0.656 RESID 61 (A): N 120.877 120.877 123.514 -2.637 RESID 61 (A): HA 4.144 4.144 4.125 0.019 RESID 61 (A): C 177.769 177.769 179.671 -1.902 RESID 61 (A): CA 53.449 53.449 53.951 -0.502 RESID 61 (A): CB 18.371 18.371 18.393 -0.022 RESID 61 (A): H 7.852 7.852 7.776 0.076 RESID 62 (Y): HA 4.800 4.800 4.275 0.525 RESID 62 (Y): CA 63.039 63.039 59.463 3.576 RESID 62 (Y): CB 37.440 37.440 37.349 0.091 RESID 63 (E): HA 3.685 3.685 3.658 0.027 RESID 63 (E): C 176.251 176.251 178.306 -2.055 RESID 63 (E): CA 59.258 59.258 59.462 -0.204 RESID 63 (E): CB 29.412 29.412 29.095 0.317 RESID 64 (E): N 119.209 119.209 119.024 0.185 RESID 64 (E): HA 3.901 3.901 4.265 -0.364 RESID 64 (E): C 178.251 178.251 179.219 -0.968 RESID 64 (E): CA 59.212 59.212 58.901 0.311 RESID 64 (E): CB 28.645 28.645 28.793 -0.147 RESID 64 (E): H 8.878 8.878 7.665 1.213 RESID 65 (V): N 116.728 116.728 120.471 -3.743 RESID 65 (V): HA 3.982 3.982 3.768 0.214 RESID 65 (V): C 176.915 176.915 177.960 -1.045 RESID 65 (V): CA 64.609 64.609 65.703 -1.094 RESID 65 (V): CB 31.895 31.895 31.756 0.139 RESID 65 (V): H 7.652 7.652 7.693 -0.041 RESID 66 (V): N 119.462 119.462 118.958 0.504 RESID 66 (V): HA 3.314 3.314 3.704 -0.390 RESID 66 (V): C 177.142 177.142 177.215 -0.073 RESID 66 (V): CA 67.335 67.335 66.501 0.834 RESID 66 (V): CB 31.430 31.430 31.348 0.082 RESID 66 (V): H 7.896 7.896 7.914 -0.018 RESID 67 (R): HA 3.628 3.628 3.887 -0.259 RESID 67 (R): C 177.841 177.841 177.942 -0.101 RESID 67 (R): CA 60.052 60.052 59.843 0.208 RESID 67 (R): CB 29.393 29.393 29.908 -0.515 RESID 68 (D): N 118.316 118.316 118.459 -0.143 RESID 68 (D): HA 4.361 4.361 4.591 -0.230 RESID 68 (D): C 178.945 178.945 178.649 0.296 RESID 68 (D): CA 57.311 57.311 56.895 0.416 RESID 68 (D): CB 41.514 41.514 40.904 0.611 RESID 68 (D): H 7.625 7.625 7.861 -0.236 RESID 69 (I): N 119.231 119.231 120.816 -1.585 RESID 69 (I): HA 3.630 3.630 3.762 -0.132 RESID 69 (I): C 177.138 177.138 177.988 -0.850 RESID 69 (I): CA 64.540 64.540 64.691 -0.151 RESID 69 (I): CB 37.050 37.050 37.828 -0.778 RESID 69 (I): H 8.113 8.113 7.457 0.656 RESID 70 (V): N 120.164 120.164 119.918 0.246 RESID 70 (V): HA 3.417 3.417 3.511 -0.094 RESID 70 (V): C 177.079 177.079 177.426 -0.347 RESID 70 (V): CA 67.274 67.274 67.293 -0.019 RESID 70 (V): CB 31.258 31.258 31.337 -0.079 RESID 70 (V): H 8.478 8.478 8.582 -0.104 RESID 71 (E): N 118.293 118.293 119.658 -1.365 RESID 71 (E): HA 4.054 4.054 3.954 0.100 RESID 71 (E): C 179.009 179.009 178.695 0.314 RESID 71 (E): CA 59.416 59.416 59.364 0.052 RESID 71 (E): CB 28.822 28.822 29.325 -0.503 RESID 71 (E): H 8.152 8.152 7.829 0.323 RESID 72 (Y): N 120.091 120.091 120.183 -0.092 RESID 72 (Y): HA 4.162 4.162 4.105 0.057 RESID 72 (Y): C 176.404 176.404 177.345 -0.941 RESID 72 (Y): CA 61.132 61.132 61.693 -0.561 RESID 72 (Y): CB 38.137 38.137 38.385 -0.248 RESID 72 (Y): H 7.959 7.959 7.533 0.426 RESID 73 (A): N 120.133 120.133 120.043 0.090 RESID 73 (A): HA 3.630 3.630 3.908 -0.278 RESID 73 (A): C 179.182 179.182 179.309 -0.127 RESID 73 (A): CA 55.112 55.112 55.146 -0.034 RESID 73 (A): CB 18.191 18.191 18.367 -0.176 RESID 73 (A): H 8.604 8.604 8.097 0.507 RESID 74 (Q): N 115.553 115.553 116.779 -1.226 RESID 74 (Q): HA 4.138 4.138 4.068 0.070 RESID 74 (Q): C 180.595 180.595 178.599 1.996 RESID 74 (Q): CA 59.095 59.095 58.106 0.989 RESID 74 (Q): CB 28.575 28.575 28.820 -0.245 RESID 74 (Q): H 8.619 8.619 8.133 0.486 RESID 75 (K): N 122.396 122.396 119.209 3.187 RESID 75 (K): HA 4.028 4.028 4.074 -0.046 RESID 75 (K): C 178.521 178.521 178.960 -0.439 RESID 75 (K): CA 59.058 59.058 58.010 1.048 RESID 75 (K): CB 31.599 31.599 31.744 -0.145 RESID 75 (K): H 8.123 8.123 7.695 0.428 RESID 76 (E): N 116.294 116.294 116.637 -0.343 RESID 76 (E): HA 4.099 4.099 4.163 -0.064 RESID 76 (E): C 175.957 175.957 177.208 -1.251 RESID 76 (E): CA 55.605 55.605 56.657 -1.052 RESID 76 (E): CB 29.824 29.824 30.042 -0.218 RESID 76 (E): H 7.450 7.450 7.714 -0.264 RESID 77 (G): N 107.446 107.446 107.098 0.348 RESID 77 (G): C 174.520 174.520 174.599 -0.079 RESID 77 (G): CA 45.807 45.807 45.759 0.048 RESID 77 (G): H 7.763 7.763 7.406 0.357 RESID 78 (L): N 120.179 120.179 118.741 1.438 RESID 78 (L): HA 4.388 4.388 4.609 -0.221 RESID 78 (L): C 175.914 175.914 176.543 -0.629 RESID 78 (L): CA 53.472 53.472 53.725 -0.253 RESID 78 (L): CB 41.889 41.889 42.882 -0.993 RESID 78 (L): H 7.930 7.930 7.875 0.055 RESID 79 (R): N 122.207 122.207 121.913 0.294 RESID 79 (R): HA 4.397 4.397 4.376 0.021 RESID 79 (R): C 174.960 174.960 174.780 0.180 RESID 79 (R): CA 55.648 55.648 55.292 0.356 RESID 79 (R): CB 30.476 30.476 30.192 0.284 RESID 79 (R): H 8.241 8.241 8.395 -0.154 RESID 80 (V): N 123.333 123.333 125.946 -2.613 RESID 80 (V): HA 5.295 5.295 4.267 1.028 RESID 80 (V): C 174.048 174.048 174.261 -0.213 RESID 80 (V): CA 60.041 60.041 62.060 -2.019 RESID 80 (V): CB 34.305 34.305 32.736 1.569 RESID 80 (V): H 8.359 8.359 8.678 -0.319 RESID 81 (L): N 128.719 128.719 129.988 -1.269 RESID 81 (L): HA 5.104 5.104 5.349 -0.245 RESID 81 (L): C 174.484 174.484 174.519 -0.035 RESID 81 (L): CA 54.120 54.120 53.853 0.267 RESID 81 (L): CB 44.955 44.955 46.374 -1.419 RESID 81 (L): H 8.650 8.650 8.958 -0.308 RESID 82 (V): N 122.487 122.487 128.220 -5.733 RESID 82 (V): HA 5.097 5.097 4.525 0.572 RESID 82 (V): C 174.525 174.525 174.888 -0.363 RESID 82 (V): CA 60.285 60.285 61.781 -1.496 RESID 82 (V): CB 34.789 34.789 32.529 2.260 RESID 82 (V): H 8.781 8.781 8.540 0.241 RESID 83 (I): N 128.082 128.082 130.072 -1.990 RESID 83 (I): HA 4.930 4.930 4.656 0.274 RESID 83 (I): C 172.925 172.925 174.708 -1.783 RESID 83 (I): CA 59.941 59.941 60.605 -0.664 RESID 83 (I): CB 40.186 40.186 37.806 2.380 RESID 83 (I): H 9.527 9.527 8.404 1.123 RESID 84 (K): N 128.493 128.493 126.934 1.559 RESID 84 (K): HA 5.048 5.048 5.227 -0.179 RESID 84 (K): C 174.027 174.027 175.618 -1.591 RESID 84 (K): CA 53.253 53.253 53.868 -0.615 RESID 84 (K): CB 34.652 34.652 35.673 -1.021 RESID 84 (K): H 8.721 8.721 9.099 -0.378 RESID 85 (V): N 126.729 126.729 123.967 2.762 RESID 85 (V): HA 4.736 4.736 4.260 0.476 RESID 85 (V): C 175.935 175.935 176.904 -0.969 RESID 85 (V): CA 60.200 60.200 62.154 -1.954 RESID 85 (V): CB 30.847 30.847 31.299 -0.452 RESID 85 (V): H 8.643 8.643 8.287 0.356 RESID 86 (A): N 132.930 132.930 131.841 1.089 RESID 86 (A): HA 4.430 4.430 4.021 0.409 RESID 86 (A): C 175.635 175.635 177.654 -2.019 RESID 86 (A): CA 51.504 51.504 54.468 -2.963 RESID 86 (A): CB 20.821 20.821 18.918 1.903 RESID 86 (A): H 8.835 8.835 8.817 0.018 RESID 87 (Q): N 118.719 118.719 115.960 2.759 RESID 87 (Q): HA 4.469 4.469 3.947 0.522 RESID 87 (Q): C 175.949 175.949 174.707 1.242 RESID 87 (Q): CA 55.260 55.260 56.341 -1.081 RESID 87 (Q): CB 30.432 30.432 27.232 3.200 RESID 87 (Q): H 8.570 8.570 7.874 0.696 RESID 88 (D): HA 4.480 4.480 4.229 0.251 RESID 88 (D): CA 55.454 55.454 55.531 -0.076 RESID 88 (D): CB 41.204 41.204 40.684 0.520 RESID 89 (Q): HA 4.047 4.047 4.561 -0.514 RESID 89 (Q): CA 56.687 56.687 54.520 2.167 RESID 89 (Q): CB 27.850 27.850 31.310 -3.460 RESID 92 (L): N 125.291 125.291 120.993 4.298 RESID 92 (L): HA 4.201 4.201 4.564 -0.363 RESID 92 (L): CA 55.057 55.057 57.546 -2.489 RESID 92 (L): CB 42.046 42.046 42.017 0.029 RESID 92 (L): H 8.277 8.277 7.913 0.364 RESID 93 (E): CB 29.756 29.756 29.371 0.385 RESID 94 (R): HA 4.049 4.049 4.183 -0.134 RESID 94 (R): C 178.544 178.544 178.237 0.307 RESID 94 (R): CA 58.607 58.607 58.398 0.209 RESID 94 (R): CB 29.614 29.614 29.764 -0.150 RESID 95 (F): N 117.407 117.407 120.354 -2.947 RESID 95 (F): HA 4.375 4.375 4.170 0.205 RESID 95 (F): CA 60.231 60.231 61.535 -1.304 RESID 95 (F): CB 37.942 37.942 39.151 -1.209 RESID 95 (F): H 8.419 8.419 7.819 0.600 RESID 96 (Y): HA 3.808 3.808 3.965 -0.157 RESID 96 (Y): C 177.728 177.728 177.238 0.490 RESID 96 (Y): CA 63.156 63.156 61.766 1.390 RESID 96 (Y): CB 37.700 37.700 38.289 -0.589 RESID 97 (E): N 119.054 119.054 117.632 1.422 RESID 97 (E): HA 4.063 4.063 3.655 0.408 RESID 97 (E): C 179.071 179.071 178.646 0.425 RESID 97 (E): CA 58.760 58.760 58.798 -0.038 RESID 97 (E): CB 29.172 29.172 29.425 -0.253 RESID 97 (E): H 7.858 7.858 7.865 -0.007 RESID 98 (Q): N 119.385 119.385 119.887 -0.502 RESID 98 (Q): HA 3.901 3.901 3.980 -0.079 RESID 98 (Q): C 177.599 177.599 178.389 -0.790 RESID 98 (Q): CA 58.311 58.311 58.486 -0.175 RESID 98 (Q): CB 27.766 27.766 28.125 -0.359 RESID 98 (Q): H 7.747 7.747 7.601 0.146 RESID 99 (L): N 118.348 118.348 118.727 -0.379 RESID 99 (L): HA 4.019 4.019 3.971 0.048 RESID 99 (L): C 178.669 178.669 179.184 -0.515 RESID 99 (L): CA 57.430 57.430 57.709 -0.279 RESID 99 (L): CB 41.503 41.503 41.234 0.268 RESID 99 (L): H 7.891 7.891 7.479 0.412 RESID 100 (K): N 118.332 118.332 118.878 -0.546 RESID 100 (K): HA 4.509 4.509 3.962 0.547 RESID 100 (K): C 180.846 180.846 178.987 1.859 RESID 100 (K): CA 59.088 59.088 58.054 1.034 RESID 100 (K): CB 32.269 32.269 31.686 0.583 RESID 100 (K): H 7.560 7.560 7.278 0.282 RESID 101 (K): N 121.944 121.944 119.702 2.242 RESID 101 (K): HA 4.072 4.072 4.050 0.022 RESID 101 (K): C 177.707 177.707 177.952 -0.245 RESID 101 (K): CA 58.871 58.871 58.642 0.229 RESID 101 (K): CB 32.095 32.095 32.294 -0.199 RESID 101 (K): H 7.959 7.959 7.415 0.544 RESID 102 (D): N 118.788 118.788 116.868 1.920 RESID 102 (D): HA 4.694 4.694 4.460 0.234 RESID 102 (D): C 176.359 176.359 177.105 -0.746 RESID 102 (D): CA 54.579 54.579 55.462 -0.883 RESID 102 (D): CB 40.574 40.574 41.611 -1.037 RESID 102 (D): H 7.893 7.893 7.582 0.311 RESID 103 (G): N 107.024 107.024 108.449 -1.425 RESID 103 (G): C 174.328 174.328 173.284 1.044 RESID 103 (G): CA 45.345 45.345 44.840 0.505 RESID 103 (G): H 7.866 7.866 8.177 -0.311 RESID 104 (V): N 123.060 123.060 118.494 4.566 RESID 104 (V): HA 3.973 3.973 4.309 -0.336 RESID 104 (V): C 175.023 175.023 173.650 1.373 RESID 104 (V): CA 61.878 61.878 60.411 1.467 RESID 104 (V): CB 32.088 32.088 34.903 -2.815 RESID 104 (V): H 7.955 7.955 7.765 0.190 RESID 105 (D): N 127.987 127.987 125.730 2.257 RESID 105 (D): HA 4.575 4.575 4.861 -0.286 RESID 105 (D): C 173.624 173.624 174.915 -1.291 RESID 105 (D): CA 54.087 54.087 54.412 -0.325 RESID 105 (D): CB 40.660 40.660 41.965 -1.304 RESID 105 (D): H 8.399 8.399 8.406 -0.007 RESID 106 (V): N 125.798 125.798 119.725 6.073 RESID 106 (V): HA 4.815 4.815 4.806 0.009 RESID 106 (V): C 174.902 174.902 175.642 -0.740 RESID 106 (V): CA 60.194 60.194 60.658 -0.464 RESID 106 (V): CB 34.179 34.179 33.160 1.020 RESID 106 (V): H 7.550 7.550 8.348 -0.798 RESID 107 (R): N 128.099 128.099 128.672 -0.573 RESID 107 (R): HA 4.876 4.876 4.656 0.220 RESID 107 (R): C 173.815 173.815 175.356 -1.541 RESID 107 (R): CA 53.386 53.386 53.329 0.057 RESID 107 (R): CB 31.195 31.195 29.941 1.254 RESID 107 (R): H 9.132 9.132 8.640 0.492 RESID 108 (V): N 123.979 123.979 123.183 0.796 RESID 108 (V): HA 4.942 4.942 5.086 -0.144 RESID 108 (V): C 175.854 175.854 177.070 -1.216 RESID 108 (V): CA 60.017 60.017 60.689 -0.672 RESID 108 (V): CB 32.844 32.844 31.027 1.817 RESID 108 (V): H 8.561 8.561 8.466 0.095 RESID 109 (T): N 120.144 120.144 116.142 4.002 RESID 109 (T): HA 4.815 4.815 4.627 0.188 RESID 109 (T): C 171.867 171.867 175.451 -3.584 RESID 109 (T): CA 59.613 59.613 63.005 -3.392 RESID 109 (T): CB 69.720 69.720 70.686 -0.966 RESID 109 (T): H 8.803 8.803 8.505 0.298 RESID 110 (D): N 123.212 123.212 118.568 4.644 RESID 110 (D): HA 4.969 4.969 4.216 0.753 RESID 110 (D): C 175.739 175.739 175.923 -0.184 RESID 110 (D): CA 53.243 53.243 57.370 -4.127 RESID 110 (D): CB 41.351 41.351 39.177 2.174 RESID 110 (D): H 8.363 8.363 8.210 0.153 RESID 111 (N): N 116.298 116.298 119.508 -3.210 RESID 111 (N): HA 4.876 4.876 4.779 0.097 RESID 111 (N): C 174.756 174.756 175.713 -0.957 RESID 111 (N): CA 52.132 52.132 52.698 -0.566 RESID 111 (N): CB 40.765 40.765 40.483 0.282 RESID 111 (N): H 8.085 8.085 8.043 0.042 RESID 112 (E): HA 3.848 3.848 4.162 -0.314 RESID 112 (E): C 177.016 177.016 178.219 -1.203 RESID 112 (E): CA 59.480 59.480 60.017 -0.537 RESID 112 (E): CB 29.674 29.674 29.858 -0.184 RESID 113 (D): N 121.033 121.033 120.015 1.018 RESID 113 (D): HA 4.413 4.413 4.447 -0.034 RESID 113 (D): C 178.988 178.988 178.451 0.537 RESID 113 (D): CA 57.855 57.855 57.398 0.457 RESID 113 (D): CB 40.502 40.502 40.665 -0.163 RESID 113 (D): H 8.219 8.219 8.125 0.094 RESID 114 (E): N 121.280 121.280 119.424 1.856 RESID 114 (E): HA 4.065 4.065 4.035 0.030 RESID 114 (E): C 178.776 178.776 178.633 0.143 RESID 114 (E): CA 58.714 58.714 58.893 -0.179 RESID 114 (E): CB 29.213 29.213 28.967 0.246 RESID 114 (E): H 8.296 8.296 8.075 0.221 RESID 115 (A): N 120.924 120.924 121.943 -1.019 RESID 115 (A): HA 3.838 3.838 4.142 -0.304 RESID 115 (A): C 178.502 178.502 179.193 -0.691 RESID 115 (A): CA 55.638 55.638 54.861 0.777 RESID 115 (A): CB 18.497 18.497 18.424 0.073 RESID 115 (A): H 7.853 7.853 7.522 0.331 RESID 116 (K): N 116.616 116.616 119.153 -2.537 RESID 116 (K): HA 3.719 3.719 3.935 -0.216 RESID 116 (K): C 178.097 178.097 178.788 -0.691 RESID 116 (K): CA 60.752 60.752 59.786 0.966 RESID 116 (K): CB 32.555 32.555 32.396 0.159 RESID 116 (K): H 8.091 8.091 7.846 0.245 RESID 117 (K): N 118.990 118.990 116.641 2.349 RESID 117 (K): HA 3.911 3.911 4.079 -0.168 RESID 117 (K): C 179.186 179.186 179.222 -0.036 RESID 117 (K): CA 59.571 59.571 59.071 0.500 RESID 117 (K): CB 32.520 32.520 32.084 0.436 RESID 117 (K): H 7.742 7.742 8.073 -0.331 RESID 118 (R): N 117.441 117.441 120.013 -2.572 RESID 118 (R): HA 4.140 4.140 4.239 -0.099 RESID 118 (R): C 178.921 178.921 178.931 -0.010 RESID 118 (R): CA 57.671 57.671 58.196 -0.525 RESID 118 (R): CB 29.661 29.661 29.577 0.084 RESID 118 (R): H 8.468 8.468 7.513 0.955 RESID 119 (L): N 120.100 120.100 120.284 -0.184 RESID 119 (L): HA 3.960 3.960 3.932 0.028 RESID 119 (L): C 177.554 177.554 178.629 -1.075 RESID 119 (L): CA 57.881 57.881 58.358 -0.477 RESID 119 (L): CB 41.889 41.889 41.381 0.508 RESID 119 (L): H 8.322 8.322 8.300 0.022 RESID 120 (K): N 118.238 118.238 119.629 -1.391 RESID 120 (K): HA 3.822 3.822 4.007 -0.185 RESID 120 (K): C 178.703 178.703 178.576 0.127 RESID 120 (K): CA 60.346 60.346 59.371 0.975 RESID 120 (K): CB 32.236 32.236 32.451 -0.215 RESID 120 (K): H 7.990 7.990 7.538 0.452 RESID 121 (E): HA 4.022 4.022 4.332 -0.310 RESID 121 (E): C 177.769 177.769 179.092 -1.323 RESID 121 (E): CA 58.922 58.922 59.402 -0.480 RESID 121 (E): CB 29.454 29.454 29.637 -0.183 RESID 122 (L): N 119.454 119.454 118.238 1.216 RESID 122 (L): HA 4.133 4.133 4.178 -0.045 RESID 122 (L): C 178.991 178.991 179.462 -0.471 RESID 122 (L): CA 57.326 57.326 56.869 0.457 RESID 122 (L): CB 41.679 41.679 41.792 -0.113 RESID 122 (L): H 7.930 7.930 8.127 -0.197 RESID 123 (L): N 117.862 117.862 121.119 -3.257 RESID 123 (L): HA 4.067 4.067 3.960 0.107 RESID 123 (L): C 179.178 179.178 179.320 -0.142 RESID 123 (L): CA 56.920 56.920 58.320 -1.400 RESID 123 (L): CB 41.210 41.210 41.664 -0.454 RESID 123 (L): H 8.095 8.095 7.670 0.425 RESID 124 (E): N 118.975 118.975 119.603 -0.628 RESID 124 (E): HA 4.129 4.129 4.087 0.042 RESID 124 (E): C 177.777 177.777 177.537 0.240 RESID 124 (E): CA 58.087 58.087 58.964 -0.877 RESID 124 (E): CB 29.540 29.540 29.431 0.109 RESID 124 (E): H 7.930 7.930 7.929 0.001 RESID 125 (K): N 118.933 118.933 116.678 2.255 RESID 125 (K): HA 4.337 4.337 4.337 0.000 RESID 125 (K): C 178.188 178.188 175.608 2.580 RESID 125 (K): CA 56.980 56.980 55.871 1.109 RESID 125 (K): CB 32.608 32.608 32.198 0.410 RESID 125 (K): H 7.729 7.729 7.460 0.269 RESID 126 (V): N 117.933 117.933 116.862 1.071 RESID 126 (V): HA 4.022 4.022 3.714 0.308 RESID 126 (V): C 176.947 176.947 175.593 1.354 RESID 126 (V): CA 63.641 63.641 62.870 0.771 RESID 126 (V): CB 31.859 31.859 29.195 2.664 RESID 126 (V): H 8.044 8.044 7.662 0.382 RESID 127 (G): N 109.813 109.813 105.947 3.866 RESID 127 (G): C 174.264 174.264 174.310 -0.046 RESID 127 (G): CA 45.279 45.279 45.201 0.078 RESID 127 (G): H 8.279 8.279 8.279 0.000 RESID 128 (S): N 115.185 115.185 115.654 -0.469 RESID 128 (S): HA 4.462 4.462 4.505 -0.043 RESID 128 (S): C 174.775 174.775 173.852 0.923 RESID 128 (S): CA 58.739 58.739 58.029 0.710 RESID 128 (S): CB 63.850 63.850 64.600 -0.750 RESID 128 (S): H 8.048 8.048 7.733 0.315 RESID 129 (L): N 123.060 123.060 121.436 1.624 RESID 129 (L): HA 4.298 4.298 4.614 -0.316 RESID 129 (L): C 177.313 177.313 176.781 0.532 RESID 129 (L): CA 55.158 55.158 53.987 1.171 RESID 129 (L): CB 41.837 41.837 43.359 -1.522 RESID 129 (L): H 8.147 8.147 8.315 -0.168 RESID 130 (E): N 120.088 120.088 119.956 0.132 RESID 130 (E): HA 4.181 4.181 4.282 -0.101 RESID 130 (E): C 176.148 176.148 175.999 0.149 RESID 130 (E): CA 56.726 56.726 56.731 -0.005 RESID 130 (E): CB 30.026 30.026 28.661 1.365 RESID 130 (E): H 8.242 8.242 8.766 -0.524 N HA C CA CB H RESID 3 (T): ----- 0.421 -1.735 -0.500 1.843 ----- RESID 4 (V): -1.092 0.411 -1.576 -1.640 2.162 0.201 RESID 5 (V): 3.553 -0.585 -1.040 0.930 -0.315 -0.115 RESID 6 (I): -1.302 0.242 -1.922 0.148 1.496 0.519 RESID 7 (V): -0.942 0.014 -1.548 -0.779 0.502 1.170 RESID 8 (V): -3.612 0.018 0.269 -0.845 -0.828 1.052 RESID 9 (S): -1.590 -0.263 0.825 0.421 -1.913 -0.123 RESID 10 (N): ----- 0.418 1.298 -0.867 -0.771 ----- RESID 11 (D): 0.733 0.061 -0.125 -2.262 0.241 0.604 RESID 12 (E): 2.258 -0.235 -0.060 0.074 -0.190 0.245 RESID 13 (R): 0.299 -0.224 0.566 -0.216 -0.690 -0.116 RESID 14 (I): -0.448 -0.282 -0.247 0.959 -0.212 -0.919 RESID 15 (L): -2.897 -0.271 -1.496 -0.016 -0.240 -0.171 RESID 16 (E): -0.849 -0.141 0.249 -0.020 0.179 0.096 RESID 17 (E): -1.178 -0.050 0.767 0.205 -0.247 0.175 RESID 18 (L): -0.096 -0.081 -1.467 0.194 -0.569 0.232 RESID 19 (L): 2.276 0.469 0.214 0.936 -0.548 0.142 RESID 20 (E): -0.159 0.011 -1.331 -0.016 -0.404 -0.056 RESID 21 (V): -2.243 -0.048 0.453 -0.112 -0.452 0.147 RESID 22 (V): 1.357 -0.211 -1.060 0.524 -0.460 0.494 RESID 23 (L): -0.397 0.033 1.518 -0.864 -0.079 0.065 RESID 24 (K): -0.767 -0.003 -0.639 -0.761 0.298 -0.102 RESID 25 (S): -1.000 0.029 -0.006 0.317 -0.573 0.116 RESID 26 (D): -0.959 -0.170 -0.725 -0.600 -0.642 -0.015 RESID 27 (P): ----- 0.207 0.140 -0.161 -0.282 ----- RESID 28 (N): -0.031 0.200 -0.119 -1.318 0.798 0.286 RESID 29 (V): -1.276 -0.091 -0.440 -1.113 0.992 -0.063 RESID 30 (K): 0.834 0.113 -1.189 -1.885 -1.717 0.686 RESID 31 (T): -0.281 0.341 0.632 -1.351 1.076 -0.178 RESID 32 (V): -7.483 0.064 -1.817 -0.547 0.859 -0.235 RESID 33 (R): 0.898 0.200 -1.733 -1.399 -0.662 0.191 RESID 34 (T): 1.715 0.126 -3.400 -0.232 -2.916 -0.233 RESID 35 (D): 0.043 0.517 -1.008 -1.674 0.629 -0.393 RESID 36 (D): 0.932 0.103 -1.197 -1.314 0.399 0.666 RESID 37 (K): -1.430 -0.252 -0.933 0.088 -0.024 0.104 RESID 38 (E): 0.152 0.062 1.338 -0.122 -0.277 0.024 RESID 39 (K): 0.632 -0.099 0.102 -1.291 -0.744 -0.371 RESID 40 (V): -1.953 -0.303 -0.644 0.881 -0.572 0.220 RESID 41 (K): -1.418 -0.102 -1.227 1.160 0.052 -0.222 RESID 42 (E): -0.976 0.027 0.447 -0.339 -0.062 -0.229 RESID 43 (E): -0.801 0.035 0.641 0.243 -0.119 0.269 RESID 44 (I): 2.024 -0.010 -0.560 0.541 -0.261 0.402 RESID 45 (E): -1.039 0.032 0.360 -0.029 -0.378 0.220 RESID 46 (K): -0.893 -0.088 -0.268 0.917 0.609 0.330 RESID 47 (A): -1.269 -0.023 1.024 -0.089 -0.869 -0.041 RESID 48 (R): 1.911 -0.070 1.757 1.172 -0.494 1.134 RESID 49 (K): 0.519 -0.105 -0.007 0.157 -0.458 -0.032 RESID 50 (Q): 0.705 -0.080 -0.673 0.601 0.027 0.060 RESID 51 (G): 1.069 ----- 0.768 0.417 ----- 0.060 RESID 52 (R): -0.749 0.186 -1.062 -0.691 1.829 0.077 RESID 53 (P): ----- -0.148 -1.821 -1.130 -0.425 ----- RESID 54 (I): -4.511 0.414 -1.948 -1.469 -0.606 -0.131 RESID 55 (V): -2.879 -0.291 -1.463 -0.667 0.092 -0.089 RESID 56 (I): -0.614 -0.109 -1.743 0.457 2.900 1.019 RESID 57 (F): -3.342 -0.088 -1.403 -0.326 0.933 0.461 RESID 58 (I): 8.162 -0.264 -0.567 0.081 -0.509 0.483 RESID 59 (R): 3.232 -0.256 0.510 0.326 -2.081 -0.336 RESID 60 (G): -0.311 ----- 0.237 -0.312 ----- -0.656 RESID 61 (A): -2.637 0.019 -1.902 -0.502 -0.022 0.076 RESID 62 (Y): ----- 0.525 ----- 3.576 0.091 ----- RESID 63 (E): ----- 0.027 -2.055 -0.204 0.317 ----- RESID 64 (E): 0.185 -0.364 -0.968 0.311 -0.147 1.213 RESID 65 (V): -3.743 0.214 -1.045 -1.094 0.139 -0.041 RESID 66 (V): 0.504 -0.390 -0.073 0.834 0.082 -0.018 RESID 67 (R): ----- -0.259 -0.101 0.208 -0.515 ----- RESID 68 (D): -0.143 -0.230 0.296 0.416 0.611 -0.236 RESID 69 (I): -1.585 -0.132 -0.850 -0.151 -0.778 0.656 RESID 70 (V): 0.246 -0.094 -0.347 -0.019 -0.079 -0.104 RESID 71 (E): -1.365 0.100 0.314 0.052 -0.503 0.323 RESID 72 (Y): -0.092 0.057 -0.941 -0.561 -0.248 0.426 RESID 73 (A): 0.090 -0.278 -0.127 -0.034 -0.176 0.507 RESID 74 (Q): -1.226 0.070 1.996 0.989 -0.245 0.486 RESID 75 (K): 3.187 -0.046 -0.439 1.048 -0.145 0.428 RESID 76 (E): -0.343 -0.064 -1.251 -1.052 -0.218 -0.264 RESID 77 (G): 0.348 ----- -0.079 0.048 ----- 0.357 RESID 78 (L): 1.438 -0.221 -0.629 -0.253 -0.993 0.055 RESID 79 (R): 0.294 0.021 0.180 0.356 0.284 -0.154 RESID 80 (V): -2.613 1.028 -0.213 -2.019 1.569 -0.319 RESID 81 (L): -1.269 -0.245 -0.035 0.267 -1.419 -0.308 RESID 82 (V): -5.733 0.572 -0.363 -1.496 2.260 0.241 RESID 83 (I): -1.990 0.274 -1.783 -0.664 2.380 1.123 RESID 84 (K): 1.559 -0.179 -1.591 -0.615 -1.021 -0.378 RESID 85 (V): 2.762 0.476 -0.969 -1.954 -0.452 0.356 RESID 86 (A): 1.089 0.409 -2.019 -2.963 1.903 0.018 RESID 87 (Q): 2.759 0.522 1.242 -1.081 3.200 0.696 RESID 88 (D): ----- 0.251 ----- -0.076 0.520 ----- RESID 89 (Q): ----- -0.514 ----- 2.167 -3.460 ----- RESID 92 (L): 4.298 -0.363 ----- -2.489 0.029 0.364 RESID 93 (E): ----- ----- ----- ----- 0.385 ----- RESID 94 (R): ----- -0.134 0.307 0.209 -0.150 ----- RESID 95 (F): -2.947 0.205 ----- -1.304 -1.209 0.600 RESID 96 (Y): ----- -0.157 0.490 1.390 -0.589 ----- RESID 97 (E): 1.422 0.408 0.425 -0.038 -0.253 -0.007 RESID 98 (Q): -0.502 -0.079 -0.790 -0.175 -0.359 0.146 RESID 99 (L): -0.379 0.048 -0.515 -0.279 0.268 0.412 RESID 100 (K): -0.546 0.547 1.859 1.034 0.583 0.282 RESID 101 (K): 2.242 0.022 -0.245 0.229 -0.199 0.544 RESID 102 (D): 1.920 0.234 -0.746 -0.883 -1.037 0.311 RESID 103 (G): -1.425 ----- 1.044 0.505 ----- -0.311 RESID 104 (V): 4.566 -0.336 1.373 1.467 -2.815 0.190 RESID 105 (D): 2.257 -0.286 -1.291 -0.325 -1.304 -0.007 RESID 106 (V): 6.073 0.009 -0.740 -0.464 1.020 -0.798 RESID 107 (R): -0.573 0.220 -1.541 0.057 1.254 0.492 RESID 108 (V): 0.796 -0.144 -1.216 -0.672 1.817 0.095 RESID 109 (T): 4.002 0.188 -3.584 -3.392 -0.966 0.298 RESID 110 (D): 4.644 0.753 -0.184 -4.127 2.174 0.153 RESID 111 (N): -3.210 0.097 -0.957 -0.566 0.282 0.042 RESID 112 (E): ----- -0.314 -1.203 -0.537 -0.184 ----- RESID 113 (D): 1.018 -0.034 0.537 0.457 -0.163 0.094 RESID 114 (E): 1.856 0.030 0.143 -0.179 0.246 0.221 RESID 115 (A): -1.019 -0.304 -0.691 0.777 0.073 0.331 RESID 116 (K): -2.537 -0.216 -0.691 0.966 0.159 0.245 RESID 117 (K): 2.349 -0.168 -0.036 0.500 0.436 -0.331 RESID 118 (R): -2.572 -0.099 -0.010 -0.525 0.084 0.955 RESID 119 (L): -0.184 0.028 -1.075 -0.477 0.508 0.022 RESID 120 (K): -1.391 -0.185 0.127 0.975 -0.215 0.452 RESID 121 (E): ----- -0.310 -1.323 -0.480 -0.183 ----- RESID 122 (L): 1.216 -0.045 -0.471 0.457 -0.113 -0.197 RESID 123 (L): -3.257 0.107 -0.142 -1.400 -0.454 0.425 RESID 124 (E): -0.628 0.042 0.240 -0.877 0.109 0.001 RESID 125 (K): 2.255 0.000 2.580 1.109 0.410 0.269 RESID 126 (V): 1.071 0.308 1.354 0.771 2.664 0.382 RESID 127 (G): 3.866 ----- -0.046 0.078 ----- 0.000 RESID 128 (S): -0.469 -0.043 0.923 0.710 -0.750 0.315 RESID 129 (L): 1.624 -0.316 0.532 1.171 -1.522 -0.168 RESID 130 (E): 0.132 -0.101 0.149 -0.005 1.365 -0.524 DATA CS_STAT_INFO N RMS: 2.287 ppm Count: 112 Average Difference: -0.002 +/- 2.297 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 120 Average Difference: -0.008 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 120 Average Difference: 0.377 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 126 Average Difference: 0.203 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 121 Average Difference: 0.003 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 112 Average Difference: -0.157 +/- 0.393 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.944 0.375 RESID 3 (T): HA 4.820 4.820 4.920 -0.100 RESID 3 (T): C 172.374 172.374 173.705 -1.331 RESID 3 (T): CA 62.760 62.760 61.582 1.178 RESID 3 (T): CB 71.441 71.441 70.233 1.208 RESID 4 (V): N 126.881 126.881 128.607 -1.726 RESID 4 (V): HA 4.568 4.568 4.145 0.423 RESID 4 (V): C 173.116 173.116 174.334 -1.218 RESID 4 (V): CA 60.455 60.455 61.947 -1.492 RESID 4 (V): CB 33.800 33.800 31.977 1.823 RESID 4 (V): H 9.097 9.097 8.928 0.169 RESID 5 (V): N 127.172 127.172 124.907 2.265 RESID 5 (V): HA 4.887 4.887 5.207 -0.320 RESID 5 (V): C 174.091 174.091 174.853 -0.762 RESID 5 (V): CA 60.118 60.118 59.710 0.408 RESID 5 (V): CB 32.935 32.935 32.946 -0.011 RESID 5 (V): H 8.811 8.811 8.683 0.128 RESID 6 (I): N 127.577 127.577 128.950 -1.373 RESID 6 (I): HA 4.620 4.620 4.482 0.138 RESID 6 (I): C 173.328 173.328 175.178 -1.850 RESID 6 (I): CA 59.832 59.832 59.692 0.140 RESID 6 (I): CB 39.930 39.930 38.807 1.123 RESID 6 (I): H 9.210 9.210 8.813 0.397 RESID 7 (V): N 129.024 129.024 130.066 -1.042 RESID 7 (V): HA 4.805 4.805 4.308 0.497 RESID 7 (V): C 173.561 173.561 175.110 -1.549 RESID 7 (V): CA 60.849 60.849 62.319 -1.470 RESID 7 (V): CB 32.360 32.360 31.130 1.230 RESID 7 (V): H 9.294 9.294 8.228 1.066 RESID 8 (V): N 125.318 125.318 129.806 -4.488 RESID 8 (V): HA 5.396 5.396 5.499 -0.103 RESID 8 (V): C 175.723 175.723 175.866 -0.143 RESID 8 (V): CA 59.617 59.617 59.992 -0.375 RESID 8 (V): CB 34.915 34.915 33.502 1.413 RESID 8 (V): H 8.898 8.898 8.994 -0.096 RESID 9 (S): N 116.544 116.544 119.955 -3.411 RESID 9 (S): HA 4.724 4.724 4.828 -0.104 RESID 9 (S): C 174.552 174.552 172.975 1.577 RESID 9 (S): CA 57.419 57.419 56.997 0.422 RESID 9 (S): CB 64.998 64.998 65.850 -0.852 RESID 9 (S): H 7.833 7.833 8.252 -0.419 RESID 10 (N): HA 4.912 4.912 4.820 0.092 RESID 10 (N): C 176.170 176.170 174.520 1.650 RESID 10 (N): CA 54.141 54.141 53.036 1.105 RESID 10 (N): CB 38.626 38.626 38.713 -0.087 RESID 11 (D): N 120.164 120.164 118.329 1.835 RESID 11 (D): HA 4.843 4.843 4.819 0.024 RESID 11 (D): C 176.148 176.148 175.582 0.566 RESID 11 (D): CA 52.620 52.620 52.614 0.006 RESID 11 (D): CB 42.631 42.631 43.975 -1.345 RESID 11 (D): H 8.142 8.142 7.509 0.633 RESID 12 (E): N 127.184 127.184 121.470 5.714 RESID 12 (E): HA 3.853 3.853 4.207 -0.354 RESID 12 (E): C 177.853 177.853 178.327 -0.474 RESID 12 (E): CA 59.547 59.547 58.943 0.604 RESID 12 (E): CB 29.819 29.819 30.213 -0.394 RESID 12 (E): H 9.152 9.152 8.685 0.467 RESID 13 (R): N 119.026 119.026 119.241 -0.215 RESID 13 (R): HA 4.103 4.103 4.140 -0.037 RESID 13 (R): C 179.151 179.151 179.058 0.093 RESID 13 (R): CA 58.943 58.943 58.641 0.302 RESID 13 (R): CB 28.757 28.757 30.227 -1.470 RESID 13 (R): H 8.389 8.389 7.911 0.478 RESID 14 (I): N 119.238 119.238 120.913 -1.675 RESID 14 (I): HA 3.601 3.601 3.738 -0.137 RESID 14 (I): C 177.905 177.905 177.591 0.314 RESID 14 (I): CA 64.666 64.666 65.648 -0.982 RESID 14 (I): CB 36.780 36.780 37.735 -0.955 RESID 14 (I): H 7.254 7.254 8.367 -1.113 RESID 15 (L): N 117.008 117.008 119.080 -2.072 RESID 15 (L): HA 3.921 3.921 4.119 -0.198 RESID 15 (L): C 178.062 178.062 179.261 -1.199 RESID 15 (L): CA 58.411 58.411 57.896 0.515 RESID 15 (L): CB 41.169 41.169 41.403 -0.234 RESID 15 (L): H 7.412 7.412 7.591 -0.179 RESID 16 (E): N 117.637 117.637 118.163 -0.526 RESID 16 (E): HA 3.701 3.701 3.900 -0.199 RESID 16 (E): C 179.182 179.182 178.983 0.199 RESID 16 (E): CA 59.417 59.417 58.807 0.610 RESID 16 (E): CB 29.459 29.459 28.831 0.628 RESID 16 (E): H 7.981 7.981 7.591 0.390 RESID 17 (E): N 119.759 119.759 121.330 -1.571 RESID 17 (E): HA 4.016 4.016 4.034 -0.018 RESID 17 (E): C 179.949 179.949 179.130 0.819 RESID 17 (E): CA 59.195 59.195 59.144 0.051 RESID 17 (E): CB 29.540 29.540 29.686 -0.146 RESID 17 (E): H 8.248 8.248 8.118 0.130 RESID 18 (L): N 119.764 119.764 119.768 -0.004 RESID 18 (L): HA 4.081 4.081 4.132 -0.051 RESID 18 (L): C 177.620 177.620 179.241 -1.621 RESID 18 (L): CA 57.678 57.678 57.687 -0.009 RESID 18 (L): CB 41.110 41.110 41.612 -0.502 RESID 18 (L): H 8.486 8.486 8.180 0.306 RESID 19 (L): N 123.102 123.102 120.113 2.989 RESID 19 (L): HA 3.662 3.662 3.221 0.441 RESID 19 (L): C 178.343 178.343 178.357 -0.014 RESID 19 (L): CA 59.236 59.236 58.166 1.070 RESID 19 (L): CB 40.651 40.651 41.334 -0.683 RESID 19 (L): H 7.870 7.870 7.555 0.315 RESID 20 (E): N 117.884 117.884 118.311 -0.427 RESID 20 (E): HA 3.904 3.904 3.938 -0.034 RESID 20 (E): C 177.707 177.707 179.026 -1.319 RESID 20 (E): CA 59.392 59.392 59.446 -0.054 RESID 20 (E): CB 28.977 28.977 29.537 -0.560 RESID 20 (E): H 7.497 7.497 7.561 -0.064 RESID 21 (V): N 117.709 117.709 119.871 -2.162 RESID 21 (V): HA 3.624 3.624 3.693 -0.069 RESID 21 (V): C 178.523 178.523 178.182 0.341 RESID 21 (V): CA 66.197 66.197 66.302 -0.105 RESID 21 (V): CB 31.147 31.147 31.641 -0.494 RESID 21 (V): H 7.514 7.514 7.612 -0.098 RESID 22 (V): N 121.233 121.233 119.410 1.823 RESID 22 (V): HA 3.446 3.446 3.714 -0.268 RESID 22 (V): C 176.868 176.868 177.782 -0.914 RESID 22 (V): CA 67.013 67.013 66.850 0.163 RESID 22 (V): CB 31.314 31.314 31.631 -0.317 RESID 22 (V): H 7.863 7.863 7.592 0.271 RESID 23 (L): N 118.101 118.101 119.099 -0.998 RESID 23 (L): HA 4.065 4.065 4.159 -0.094 RESID 23 (L): C 179.701 179.701 178.780 0.921 RESID 23 (L): CA 57.296 57.296 57.672 -0.376 RESID 23 (L): CB 41.704 41.704 41.702 0.002 RESID 23 (L): H 8.151 8.151 8.015 0.136 RESID 24 (K): N 114.622 114.622 116.448 -1.826 RESID 24 (K): HA 4.137 4.137 4.138 -0.001 RESID 24 (K): C 178.062 178.062 178.526 -0.464 RESID 24 (K): CA 57.368 57.368 58.178 -0.810 RESID 24 (K): CB 32.594 32.594 32.029 0.565 RESID 24 (K): H 7.823 7.823 7.994 -0.171 RESID 25 (S): N 115.474 115.474 115.000 0.474 RESID 25 (S): HA 4.377 4.377 4.302 0.075 RESID 25 (S): C 174.520 174.520 174.623 -0.103 RESID 25 (S): CA 61.049 61.049 60.213 0.836 RESID 25 (S): CB 63.777 63.777 64.177 -0.400 RESID 25 (S): H 7.798 7.798 7.660 0.138 RESID 26 (D): N 117.424 117.424 117.142 0.282 RESID 26 (D): HA 4.886 4.886 4.944 -0.058 RESID 26 (D): C 173.521 173.521 173.889 -0.368 RESID 26 (D): CA 52.048 52.048 53.031 -0.983 RESID 26 (D): CB 42.202 42.202 42.646 -0.444 RESID 26 (D): H 7.990 7.990 8.070 -0.080 RESID 27 (P): HA 4.645 4.645 4.607 0.038 RESID 27 (P): C 177.016 177.016 176.648 0.368 RESID 27 (P): CA 63.601 63.601 63.695 -0.094 RESID 27 (P): CB 32.173 32.173 32.185 -0.012 RESID 28 (N): N 115.839 115.839 117.080 -1.241 RESID 28 (N): HA 4.692 4.692 4.759 -0.067 RESID 28 (N): C 175.701 175.701 175.772 -0.071 RESID 28 (N): CA 53.472 53.472 53.257 0.215 RESID 28 (N): CB 39.213 39.213 39.889 -0.676 RESID 28 (N): H 8.608 8.608 8.111 0.497 RESID 29 (V): N 120.770 120.770 117.547 3.223 RESID 29 (V): HA 3.815 3.815 4.078 -0.263 RESID 29 (V): C 175.023 175.023 175.874 -0.851 RESID 29 (V): CA 62.552 62.552 62.190 0.362 RESID 29 (V): CB 32.147 32.147 31.661 0.486 RESID 29 (V): H 7.428 7.428 7.916 -0.488 RESID 30 (K): N 127.345 127.345 124.873 2.472 RESID 30 (K): HA 4.479 4.479 4.508 -0.029 RESID 30 (K): C 174.777 174.777 176.137 -1.360 RESID 30 (K): CA 55.204 55.204 54.280 0.924 RESID 30 (K): CB 31.949 31.949 30.759 1.190 RESID 30 (K): H 8.457 8.457 8.334 0.123 RESID 31 (T): N 113.552 113.552 117.193 -3.641 RESID 31 (T): HA 5.723 5.723 5.285 0.438 RESID 31 (T): C 174.593 174.593 174.787 -0.194 RESID 31 (T): CA 59.030 59.030 60.863 -1.833 RESID 31 (T): CB 72.206 72.206 69.084 3.122 RESID 31 (T): H 8.164 8.164 8.164 0.000 RESID 32 (V): N 119.206 119.206 127.851 -8.645 RESID 32 (V): HA 4.405 4.405 4.384 0.021 RESID 32 (V): C 172.663 172.663 174.325 -1.662 RESID 32 (V): CA 61.072 61.072 61.574 -0.502 RESID 32 (V): CB 35.051 35.051 34.350 0.701 RESID 32 (V): H 8.615 8.615 8.796 -0.181 RESID 33 (R): N 130.278 130.278 127.916 2.362 RESID 33 (R): HA 5.331 5.331 5.539 -0.208 RESID 33 (R): C 173.836 173.836 176.137 -2.301 RESID 33 (R): CA 54.150 54.150 54.406 -0.256 RESID 33 (R): CB 30.028 30.028 30.882 -0.854 RESID 33 (R): H 8.996 8.996 8.696 0.300 RESID 34 (T): N 121.695 121.695 117.002 4.693 RESID 34 (T): HA 4.483 4.483 4.231 0.252 RESID 34 (T): C 169.769 169.769 172.772 -3.003 RESID 34 (T): CA 60.814 60.814 61.958 -1.144 RESID 34 (T): CB 67.402 67.402 71.263 -3.861 RESID 34 (T): H 8.126 8.126 8.263 -0.137 RESID 35 (D): N 122.198 122.198 121.792 0.406 RESID 35 (D): HA 4.824 4.824 4.794 0.030 RESID 35 (D): C 174.790 174.790 175.156 -0.366 RESID 35 (D): CA 53.386 53.386 54.094 -0.708 RESID 35 (D): CB 41.848 41.848 40.742 1.106 RESID 35 (D): H 7.983 7.983 8.549 -0.566 RESID 36 (D): N 121.091 121.091 124.382 -3.291 RESID 36 (D): HA 4.593 4.593 4.602 -0.009 RESID 36 (D): C 176.189 176.189 176.294 -0.105 RESID 36 (D): CA 53.055 53.055 54.608 -1.553 RESID 36 (D): CB 42.159 42.159 42.675 -0.516 RESID 36 (D): H 8.157 8.157 8.503 -0.346 RESID 37 (K): N 125.839 125.839 118.589 7.250 RESID 37 (K): HA 3.722 3.722 3.717 0.005 RESID 37 (K): C 176.870 176.870 176.783 0.087 RESID 37 (K): CA 59.404 59.404 59.367 0.037 RESID 37 (K): CB 32.394 32.394 31.259 1.135 RESID 37 (K): H 8.843 8.843 8.481 0.362 RESID 38 (E): N 118.369 118.369 118.858 -0.489 RESID 38 (E): HA 4.007 4.007 3.784 0.223 RESID 38 (E): C 179.502 179.502 178.196 1.306 RESID 38 (E): CA 58.670 58.670 59.191 -0.522 RESID 38 (E): CB 28.474 28.474 29.294 -0.820 RESID 38 (E): H 8.182 8.182 8.194 -0.012 RESID 39 (K): N 121.722 121.722 120.364 1.358 RESID 39 (K): HA 4.165 4.165 4.335 -0.170 RESID 39 (K): C 178.500 178.500 178.768 -0.268 RESID 39 (K): CA 57.736 57.736 59.160 -1.424 RESID 39 (K): CB 31.138 31.138 32.039 -0.901 RESID 39 (K): H 7.524 7.524 8.320 -0.796 RESID 40 (V): N 117.199 117.199 118.490 -1.291 RESID 40 (V): HA 3.228 3.228 3.569 -0.341 RESID 40 (V): C 177.362 177.362 177.884 -0.522 RESID 40 (V): CA 67.642 67.642 65.884 1.758 RESID 40 (V): CB 30.903 30.903 31.472 -0.569 RESID 40 (V): H 7.883 7.883 8.044 -0.161 RESID 41 (K): N 117.677 117.677 118.963 -1.286 RESID 41 (K): HA 3.442 3.442 3.825 -0.383 RESID 41 (K): C 177.686 177.686 178.927 -1.241 RESID 41 (K): CA 60.809 60.809 59.815 0.994 RESID 41 (K): CB 31.615 31.615 31.613 0.002 RESID 41 (K): H 7.567 7.567 7.356 0.211 RESID 42 (E): N 118.369 118.369 119.683 -1.314 RESID 42 (E): HA 4.007 4.007 4.283 -0.276 RESID 42 (E): C 179.725 179.725 179.296 0.429 RESID 42 (E): CA 59.069 59.069 59.210 -0.141 RESID 42 (E): CB 29.539 29.539 29.582 -0.043 RESID 42 (E): H 7.634 7.634 7.729 -0.095 RESID 43 (E): N 117.906 117.906 118.829 -0.923 RESID 43 (E): HA 4.183 4.183 4.141 0.042 RESID 43 (E): C 179.757 179.757 179.260 0.497 RESID 43 (E): CA 58.366 58.366 58.538 -0.172 RESID 43 (E): CB 28.841 28.841 29.215 -0.374 RESID 43 (E): H 8.162 8.162 8.068 0.094 RESID 44 (I): N 122.291 122.291 121.214 1.077 RESID 44 (I): HA 3.612 3.612 3.591 0.021 RESID 44 (I): C 177.101 177.101 177.693 -0.592 RESID 44 (I): CA 66.355 66.355 66.027 0.328 RESID 44 (I): CB 37.460 37.460 37.892 -0.431 RESID 44 (I): H 8.742 8.742 8.295 0.447 RESID 45 (E): N 119.892 119.892 119.888 0.004 RESID 45 (E): HA 4.058 4.058 3.992 0.066 RESID 45 (E): C 178.991 178.991 179.321 -0.330 RESID 45 (E): CA 59.665 59.665 59.804 -0.139 RESID 45 (E): CB 29.161 29.161 29.392 -0.232 RESID 45 (E): H 8.171 8.171 7.951 0.220 RESID 46 (K): N 118.064 118.064 118.636 -0.572 RESID 46 (K): HA 3.982 3.982 4.025 -0.043 RESID 46 (K): C 178.837 178.837 179.411 -0.574 RESID 46 (K): CA 59.741 59.741 59.442 0.299 RESID 46 (K): CB 32.443 32.443 32.199 0.244 RESID 46 (K): H 7.785 7.785 7.744 0.041 RESID 47 (A): N 121.817 121.817 123.278 -1.461 RESID 47 (A): HA 4.031 4.031 4.104 -0.073 RESID 47 (A): C 179.859 179.859 179.491 0.368 RESID 47 (A): CA 55.295 55.295 55.133 0.162 RESID 47 (A): CB 17.656 17.656 18.657 -1.000 RESID 47 (A): H 8.123 8.123 7.931 0.192 RESID 48 (R): N 119.080 119.080 118.119 0.961 RESID 48 (R): HA 4.089 4.089 4.130 -0.041 RESID 48 (R): C 180.155 180.155 178.679 1.476 RESID 48 (R): CA 59.197 59.197 57.765 1.432 RESID 48 (R): CB 29.510 29.510 29.222 0.288 RESID 48 (R): H 8.768 8.768 8.266 0.502 RESID 49 (K): N 119.951 119.951 120.531 -0.580 RESID 49 (K): HA 4.039 4.039 4.103 -0.064 RESID 49 (K): C 178.288 178.288 177.910 0.378 RESID 49 (K): CA 58.837 58.837 58.678 0.159 RESID 49 (K): CB 32.143 32.143 32.318 -0.175 RESID 49 (K): H 8.037 8.037 7.928 0.109 RESID 50 (Q): N 115.284 115.284 116.836 -1.552 RESID 50 (Q): HA 4.342 4.342 4.394 -0.052 RESID 50 (Q): C 176.180 176.180 175.474 0.706 RESID 50 (Q): CA 55.741 55.741 54.558 1.183 RESID 50 (Q): CB 29.565 29.565 28.479 1.086 RESID 50 (Q): H 7.740 7.740 7.402 0.338 RESID 51 (G): N 109.725 109.725 108.986 0.739 RESID 51 (G): C 174.552 174.552 174.340 0.212 RESID 51 (G): CA 46.363 46.363 45.776 0.587 RESID 51 (G): H 8.027 8.027 7.421 0.606 RESID 52 (R): N 119.064 119.064 119.756 -0.692 RESID 52 (R): HA 4.897 4.897 4.746 0.151 RESID 52 (R): C 173.123 173.123 173.589 -0.466 RESID 52 (R): CA 52.247 52.247 52.343 -0.096 RESID 52 (R): CB 32.366 32.366 32.472 -0.106 RESID 52 (R): H 7.969 7.969 7.847 0.122 RESID 53 (P): HA 4.855 4.855 4.745 0.110 RESID 53 (P): C 174.069 174.069 175.798 -1.729 RESID 53 (P): CA 61.818 61.818 62.408 -0.590 RESID 53 (P): CB 32.060 32.060 32.777 -0.717 RESID 54 (I): N 116.301 116.301 121.534 -5.233 RESID 54 (I): HA 5.238 5.238 4.516 0.722 RESID 54 (I): C 171.709 171.709 173.687 -1.978 RESID 54 (I): CA 57.774 57.774 59.482 -1.708 RESID 54 (I): CB 41.558 41.558 40.786 0.772 RESID 54 (I): H 7.920 7.920 7.714 0.206 RESID 55 (V): N 126.302 126.302 129.690 -3.388 RESID 55 (V): HA 4.924 4.924 5.105 -0.181 RESID 55 (V): C 173.624 173.624 174.961 -1.337 RESID 55 (V): CA 59.795 59.795 60.089 -0.294 RESID 55 (V): CB 32.828 32.828 31.863 0.965 RESID 55 (V): H 8.652 8.652 8.431 0.221 RESID 56 (I): N 127.503 127.503 128.895 -1.392 RESID 56 (I): HA 4.664 4.664 4.775 -0.111 RESID 56 (I): C 173.479 173.479 175.203 -1.724 RESID 56 (I): CA 59.007 59.007 58.451 0.556 RESID 56 (I): CB 40.285 40.285 37.750 2.535 RESID 56 (I): H 9.124 9.124 8.266 0.858 RESID 57 (F): N 125.302 125.302 128.468 -3.166 RESID 57 (F): HA 5.216 5.216 5.375 -0.159 RESID 57 (F): C 174.536 174.536 175.849 -1.313 RESID 57 (F): CA 56.961 56.961 57.143 -0.182 RESID 57 (F): CB 40.429 40.429 39.687 0.742 RESID 57 (F): H 8.971 8.971 8.422 0.549 RESID 58 (I): N 126.472 126.472 117.611 8.861 RESID 58 (I): HA 4.515 4.515 4.776 -0.261 RESID 58 (I): C 173.391 173.391 174.179 -0.788 RESID 58 (I): CA 59.090 59.090 59.185 -0.095 RESID 58 (I): CB 41.742 41.742 42.184 -0.442 RESID 58 (I): H 9.248 9.248 9.075 0.173 RESID 59 (R): N 124.681 124.681 121.163 3.518 RESID 59 (R): HA 4.929 4.929 5.180 -0.251 RESID 59 (R): C 178.521 178.521 177.885 0.636 RESID 59 (R): CA 55.742 55.742 55.685 0.056 RESID 59 (R): CB 30.918 30.918 33.060 -2.142 RESID 59 (R): H 8.587 8.587 8.933 -0.346 RESID 60 (G): N 108.848 108.848 108.314 0.534 RESID 60 (G): C 174.775 174.775 174.675 0.100 RESID 60 (G): CA 46.967 46.967 47.301 -0.334 RESID 60 (G): H 7.732 7.732 8.389 -0.657 RESID 61 (A): N 120.877 120.877 122.554 -1.677 RESID 61 (A): HA 4.144 4.144 3.876 0.268 RESID 61 (A): C 177.769 177.769 178.980 -1.211 RESID 61 (A): CA 53.449 53.449 53.940 -0.490 RESID 61 (A): CB 18.371 18.371 18.344 0.027 RESID 61 (A): H 7.852 7.852 7.935 -0.083 RESID 62 (Y): HA 4.800 4.800 4.274 0.526 RESID 62 (Y): CA 63.039 63.039 59.365 3.674 RESID 62 (Y): CB 37.440 37.440 37.290 0.150 RESID 63 (E): HA 3.685 3.685 3.937 -0.252 RESID 63 (E): C 176.251 176.251 178.878 -2.627 RESID 63 (E): CA 59.258 59.258 59.245 0.013 RESID 63 (E): CB 29.412 29.412 29.134 0.278 RESID 64 (E): N 119.209 119.209 119.646 -0.437 RESID 64 (E): HA 3.901 3.901 3.925 -0.024 RESID 64 (E): C 178.251 178.251 179.055 -0.804 RESID 64 (E): CA 59.212 59.212 58.767 0.445 RESID 64 (E): CB 28.645 28.645 29.069 -0.423 RESID 64 (E): H 8.878 8.878 7.576 1.302 RESID 65 (V): N 116.728 116.728 119.958 -3.230 RESID 65 (V): HA 3.982 3.982 3.767 0.215 RESID 65 (V): C 176.915 176.915 177.509 -0.594 RESID 65 (V): CA 64.609 64.609 66.110 -1.501 RESID 65 (V): CB 31.895 31.895 31.775 0.120 RESID 65 (V): H 7.652 7.652 7.659 -0.007 RESID 66 (V): N 119.462 119.462 119.302 0.160 RESID 66 (V): HA 3.314 3.314 3.566 -0.252 RESID 66 (V): C 177.142 177.142 177.399 -0.257 RESID 66 (V): CA 67.335 67.335 66.304 1.031 RESID 66 (V): CB 31.430 31.430 31.357 0.073 RESID 66 (V): H 7.896 7.896 7.699 0.197 RESID 67 (R): HA 3.628 3.628 3.938 -0.310 RESID 67 (R): C 177.841 177.841 178.238 -0.397 RESID 67 (R): CA 60.052 60.052 59.724 0.328 RESID 67 (R): CB 29.393 29.393 29.988 -0.595 RESID 68 (D): N 118.316 118.316 118.194 0.122 RESID 68 (D): HA 4.361 4.361 4.800 -0.439 RESID 68 (D): C 178.945 178.945 178.559 0.386 RESID 68 (D): CA 57.311 57.311 56.991 0.320 RESID 68 (D): CB 41.514 41.514 41.055 0.459 RESID 68 (D): H 7.625 7.625 7.708 -0.083 RESID 69 (I): N 119.231 119.231 120.663 -1.432 RESID 69 (I): HA 3.630 3.630 3.654 -0.024 RESID 69 (I): C 177.138 177.138 177.843 -0.705 RESID 69 (I): CA 64.540 64.540 65.201 -0.660 RESID 69 (I): CB 37.050 37.050 37.950 -0.901 RESID 69 (I): H 8.113 8.113 7.483 0.630 RESID 70 (V): N 120.164 120.164 119.738 0.426 RESID 70 (V): HA 3.417 3.417 3.493 -0.076 RESID 70 (V): C 177.079 177.079 177.762 -0.683 RESID 70 (V): CA 67.274 67.274 67.409 -0.135 RESID 70 (V): CB 31.258 31.258 31.319 -0.061 RESID 70 (V): H 8.478 8.478 8.361 0.117 RESID 71 (E): N 118.293 118.293 118.563 -0.270 RESID 71 (E): HA 4.054 4.054 3.928 0.126 RESID 71 (E): C 179.009 179.009 178.850 0.159 RESID 71 (E): CA 59.416 59.416 59.687 -0.271 RESID 71 (E): CB 28.822 28.822 29.262 -0.440 RESID 71 (E): H 8.152 8.152 8.077 0.075 RESID 72 (Y): N 120.091 120.091 120.274 -0.183 RESID 72 (Y): HA 4.162 4.162 4.195 -0.033 RESID 72 (Y): C 176.404 176.404 177.052 -0.648 RESID 72 (Y): CA 61.132 61.132 61.153 -0.021 RESID 72 (Y): CB 38.137 38.137 38.434 -0.297 RESID 72 (Y): H 7.959 7.959 7.386 0.573 RESID 73 (A): N 120.133 120.133 120.722 -0.589 RESID 73 (A): HA 3.630 3.630 3.831 -0.201 RESID 73 (A): C 179.182 179.182 179.208 -0.026 RESID 73 (A): CA 55.112 55.112 55.179 -0.067 RESID 73 (A): CB 18.191 18.191 18.258 -0.067 RESID 73 (A): H 8.604 8.604 8.354 0.250 RESID 74 (Q): N 115.553 115.553 116.222 -0.669 RESID 74 (Q): HA 4.138 4.138 4.016 0.122 RESID 74 (Q): C 180.595 180.595 178.245 2.350 RESID 74 (Q): CA 59.095 59.095 58.200 0.895 RESID 74 (Q): CB 28.575 28.575 28.800 -0.225 RESID 74 (Q): H 8.619 8.619 7.873 0.746 RESID 75 (K): N 122.396 122.396 118.719 3.677 RESID 75 (K): HA 4.028 4.028 4.018 0.010 RESID 75 (K): C 178.521 178.521 178.116 0.405 RESID 75 (K): CA 59.058 59.058 58.138 0.920 RESID 75 (K): CB 31.599 31.599 31.544 0.055 RESID 75 (K): H 8.123 8.123 7.234 0.889 RESID 76 (E): N 116.294 116.294 115.673 0.621 RESID 76 (E): HA 4.099 4.099 4.259 -0.160 RESID 76 (E): C 175.957 175.957 176.985 -1.028 RESID 76 (E): CA 55.605 55.605 55.675 -0.070 RESID 76 (E): CB 29.824 29.824 29.496 0.328 RESID 76 (E): H 7.450 7.450 7.410 0.040 RESID 77 (G): N 107.446 107.446 106.946 0.500 RESID 77 (G): C 174.520 174.520 174.817 -0.297 RESID 77 (G): CA 45.807 45.807 45.413 0.394 RESID 77 (G): H 7.763 7.763 7.220 0.543 RESID 78 (L): N 120.179 120.179 120.147 0.032 RESID 78 (L): HA 4.388 4.388 4.404 -0.016 RESID 78 (L): C 175.914 175.914 176.618 -0.704 RESID 78 (L): CA 53.472 53.472 54.566 -1.094 RESID 78 (L): CB 41.889 41.889 42.376 -0.487 RESID 78 (L): H 7.930 7.930 7.812 0.118 RESID 79 (R): N 122.207 122.207 123.789 -1.582 RESID 79 (R): HA 4.397 4.397 4.320 0.077 RESID 79 (R): C 174.960 174.960 174.598 0.362 RESID 79 (R): CA 55.648 55.648 55.511 0.137 RESID 79 (R): CB 30.476 30.476 30.830 -0.354 RESID 79 (R): H 8.241 8.241 8.017 0.224 RESID 80 (V): N 123.333 123.333 124.845 -1.512 RESID 80 (V): HA 5.295 5.295 4.331 0.964 RESID 80 (V): C 174.048 174.048 174.222 -0.174 RESID 80 (V): CA 60.041 60.041 61.310 -1.270 RESID 80 (V): CB 34.305 34.305 32.447 1.858 RESID 80 (V): H 8.359 8.359 8.481 -0.122 RESID 81 (L): N 128.719 128.719 129.942 -1.223 RESID 81 (L): HA 5.104 5.104 5.213 -0.109 RESID 81 (L): C 174.484 174.484 174.462 0.022 RESID 81 (L): CA 54.120 54.120 53.529 0.591 RESID 81 (L): CB 44.955 44.955 45.374 -0.419 RESID 81 (L): H 8.650 8.650 8.831 -0.181 RESID 82 (V): N 122.487 122.487 128.278 -5.791 RESID 82 (V): HA 5.097 5.097 4.370 0.727 RESID 82 (V): C 174.525 174.525 175.285 -0.760 RESID 82 (V): CA 60.285 60.285 61.869 -1.584 RESID 82 (V): CB 34.789 34.789 31.982 2.807 RESID 82 (V): H 8.781 8.781 8.521 0.260 RESID 83 (I): N 128.082 128.082 128.983 -0.901 RESID 83 (I): HA 4.930 4.930 4.764 0.166 RESID 83 (I): C 172.925 172.925 174.670 -1.745 RESID 83 (I): CA 59.941 59.941 60.321 -0.380 RESID 83 (I): CB 40.186 40.186 38.668 1.518 RESID 83 (I): H 9.527 9.527 8.889 0.638 RESID 84 (K): N 128.493 128.493 127.888 0.605 RESID 84 (K): HA 5.048 5.048 5.039 0.009 RESID 84 (K): C 174.027 174.027 175.024 -0.997 RESID 84 (K): CA 53.253 53.253 54.727 -1.474 RESID 84 (K): CB 34.652 34.652 36.871 -2.219 RESID 84 (K): H 8.721 8.721 8.938 -0.217 RESID 85 (V): N 126.729 126.729 126.247 0.482 RESID 85 (V): HA 4.736 4.736 4.025 0.711 RESID 85 (V): C 175.935 175.935 174.363 1.572 RESID 85 (V): CA 60.200 60.200 62.763 -2.563 RESID 85 (V): CB 30.847 30.847 31.962 -1.115 RESID 85 (V): H 8.643 8.643 8.082 0.561 RESID 86 (A): N 132.930 132.930 129.328 3.602 RESID 86 (A): HA 4.430 4.430 4.627 -0.197 RESID 86 (A): C 175.635 175.635 176.470 -0.835 RESID 86 (A): CA 51.504 51.504 51.195 0.309 RESID 86 (A): CB 20.821 20.821 22.086 -1.265 RESID 86 (A): H 8.835 8.835 7.976 0.859 RESID 87 (Q): N 118.719 118.719 121.812 -3.093 RESID 87 (Q): HA 4.469 4.469 4.576 -0.107 RESID 87 (Q): C 175.949 175.949 175.817 0.132 RESID 87 (Q): CA 55.260 55.260 55.977 -0.717 RESID 87 (Q): CB 30.432 30.432 29.801 0.631 RESID 87 (Q): H 8.570 8.570 8.694 -0.124 RESID 88 (D): HA 4.480 4.480 4.507 -0.027 RESID 88 (D): CA 55.454 55.454 55.646 -0.192 RESID 88 (D): CB 41.204 41.204 41.079 0.125 RESID 89 (Q): HA 4.047 4.047 3.721 0.326 RESID 89 (Q): CA 56.687 56.687 58.543 -1.856 RESID 89 (Q): CB 27.850 27.850 26.966 0.884 RESID 92 (L): N 125.291 125.291 119.498 5.793 RESID 92 (L): HA 4.201 4.201 3.939 0.262 RESID 92 (L): CA 55.057 55.057 57.743 -2.686 RESID 92 (L): CB 42.046 42.046 41.482 0.564 RESID 92 (L): H 8.277 8.277 8.190 0.087 RESID 93 (E): CB 29.756 29.756 29.020 0.736 RESID 94 (R): HA 4.049 4.049 4.108 -0.059 RESID 94 (R): C 178.544 178.544 178.320 0.224 RESID 94 (R): CA 58.607 58.607 59.273 -0.666 RESID 94 (R): CB 29.614 29.614 30.203 -0.589 RESID 95 (F): N 117.407 117.407 118.815 -1.408 RESID 95 (F): HA 4.375 4.375 4.336 0.039 RESID 95 (F): CA 60.231 60.231 60.367 -0.136 RESID 95 (F): CB 37.942 37.942 39.549 -1.607 RESID 95 (F): H 8.419 8.419 7.722 0.697 RESID 96 (Y): HA 3.808 3.808 3.943 -0.135 RESID 96 (Y): C 177.728 177.728 177.342 0.386 RESID 96 (Y): CA 63.156 63.156 61.679 1.477 RESID 96 (Y): CB 37.700 37.700 38.736 -1.036 RESID 97 (E): N 119.054 119.054 117.524 1.530 RESID 97 (E): HA 4.063 4.063 3.963 0.100 RESID 97 (E): C 179.071 179.071 178.750 0.321 RESID 97 (E): CA 58.760 58.760 58.925 -0.165 RESID 97 (E): CB 29.172 29.172 29.505 -0.333 RESID 97 (E): H 7.858 7.858 7.942 -0.084 RESID 98 (Q): N 119.385 119.385 118.428 0.957 RESID 98 (Q): HA 3.901 3.901 3.976 -0.075 RESID 98 (Q): C 177.599 177.599 178.806 -1.207 RESID 98 (Q): CA 58.311 58.311 58.265 0.046 RESID 98 (Q): CB 27.766 27.766 27.920 -0.154 RESID 98 (Q): H 7.747 7.747 7.655 0.092 RESID 99 (L): N 118.348 118.348 119.385 -1.037 RESID 99 (L): HA 4.019 4.019 3.915 0.104 RESID 99 (L): C 178.669 178.669 178.599 0.070 RESID 99 (L): CA 57.430 57.430 57.913 -0.483 RESID 99 (L): CB 41.503 41.503 41.272 0.231 RESID 99 (L): H 7.891 7.891 7.421 0.470 RESID 100 (K): N 118.332 118.332 119.108 -0.776 RESID 100 (K): HA 4.509 4.509 4.114 0.395 RESID 100 (K): C 180.846 180.846 178.911 1.935 RESID 100 (K): CA 59.088 59.088 58.850 0.238 RESID 100 (K): CB 32.269 32.269 32.047 0.222 RESID 100 (K): H 7.560 7.560 7.230 0.330 RESID 101 (K): N 121.944 121.944 118.612 3.332 RESID 101 (K): HA 4.072 4.072 4.032 0.040 RESID 101 (K): C 177.707 177.707 177.946 -0.239 RESID 101 (K): CA 58.871 58.871 58.754 0.117 RESID 101 (K): CB 32.095 32.095 32.248 -0.153 RESID 101 (K): H 7.959 7.959 7.949 0.010 RESID 102 (D): N 118.788 118.788 117.336 1.452 RESID 102 (D): HA 4.694 4.694 4.431 0.263 RESID 102 (D): C 176.359 176.359 177.116 -0.757 RESID 102 (D): CA 54.579 54.579 55.760 -1.181 RESID 102 (D): CB 40.574 40.574 42.414 -1.841 RESID 102 (D): H 7.893 7.893 7.661 0.232 RESID 103 (G): N 107.024 107.024 105.470 1.554 RESID 103 (G): C 174.328 174.328 173.615 0.713 RESID 103 (G): CA 45.345 45.345 44.872 0.473 RESID 103 (G): H 7.866 7.866 7.926 -0.060 RESID 104 (V): N 123.060 123.060 123.277 -0.217 RESID 104 (V): HA 3.973 3.973 3.753 0.220 RESID 104 (V): C 175.023 175.023 175.160 -0.137 RESID 104 (V): CA 61.878 61.878 64.278 -2.400 RESID 104 (V): CB 32.088 32.088 31.297 0.791 RESID 104 (V): H 7.955 7.955 7.660 0.295 RESID 105 (D): N 127.987 127.987 127.486 0.501 RESID 105 (D): HA 4.575 4.575 4.590 -0.015 RESID 105 (D): C 173.624 173.624 174.954 -1.330 RESID 105 (D): CA 54.087 54.087 54.617 -0.530 RESID 105 (D): CB 40.660 40.660 42.834 -2.174 RESID 105 (D): H 8.399 8.399 7.905 0.494 RESID 106 (V): N 125.798 125.798 115.870 9.928 RESID 106 (V): HA 4.815 4.815 4.790 0.025 RESID 106 (V): C 174.902 174.902 174.561 0.341 RESID 106 (V): CA 60.194 60.194 59.240 0.954 RESID 106 (V): CB 34.179 34.179 34.464 -0.285 RESID 106 (V): H 7.550 7.550 7.995 -0.445 RESID 107 (R): N 128.099 128.099 126.097 2.002 RESID 107 (R): HA 4.876 4.876 4.574 0.302 RESID 107 (R): C 173.815 173.815 175.331 -1.516 RESID 107 (R): CA 53.386 53.386 54.717 -1.331 RESID 107 (R): CB 31.195 31.195 31.532 -0.337 RESID 107 (R): H 9.132 9.132 8.149 0.983 RESID 108 (V): N 123.979 123.979 122.810 1.169 RESID 108 (V): HA 4.942 4.942 4.599 0.343 RESID 108 (V): C 175.854 175.854 175.529 0.325 RESID 108 (V): CA 60.017 60.017 61.517 -1.500 RESID 108 (V): CB 32.844 32.844 31.296 1.548 RESID 108 (V): H 8.561 8.561 8.747 -0.186 RESID 109 (T): N 120.144 120.144 120.448 -0.304 RESID 109 (T): HA 4.815 4.815 4.188 0.627 RESID 109 (T): C 171.867 171.867 175.272 -3.405 RESID 109 (T): CA 59.613 59.613 63.191 -3.578 RESID 109 (T): CB 69.720 69.720 69.402 0.318 RESID 109 (T): H 8.803 8.803 8.319 0.484 RESID 110 (D): N 123.212 123.212 120.422 2.790 RESID 110 (D): HA 4.969 4.969 4.373 0.596 RESID 110 (D): C 175.739 175.739 175.701 0.038 RESID 110 (D): CA 53.243 53.243 57.340 -4.097 RESID 110 (D): CB 41.351 41.351 39.218 2.132 RESID 110 (D): H 8.363 8.363 7.934 0.429 RESID 111 (N): N 116.298 116.298 119.866 -3.568 RESID 111 (N): HA 4.876 4.876 4.888 -0.012 RESID 111 (N): C 174.756 174.756 176.157 -1.401 RESID 111 (N): CA 52.132 52.132 52.579 -0.447 RESID 111 (N): CB 40.765 40.765 39.685 1.080 RESID 111 (N): H 8.085 8.085 8.075 0.010 RESID 112 (E): HA 3.848 3.848 4.015 -0.167 RESID 112 (E): C 177.016 177.016 178.186 -1.170 RESID 112 (E): CA 59.480 59.480 60.032 -0.552 RESID 112 (E): CB 29.674 29.674 29.751 -0.077 RESID 113 (D): N 121.033 121.033 118.407 2.626 RESID 113 (D): HA 4.413 4.413 4.404 0.009 RESID 113 (D): C 178.988 178.988 178.258 0.730 RESID 113 (D): CA 57.855 57.855 56.972 0.883 RESID 113 (D): CB 40.502 40.502 40.661 -0.159 RESID 113 (D): H 8.219 8.219 8.409 -0.190 RESID 114 (E): N 121.280 121.280 119.604 1.676 RESID 114 (E): HA 4.065 4.065 4.127 -0.062 RESID 114 (E): C 178.776 178.776 177.654 1.122 RESID 114 (E): CA 58.714 58.714 59.110 -0.396 RESID 114 (E): CB 29.213 29.213 29.304 -0.091 RESID 114 (E): H 8.296 8.296 8.452 -0.156 RESID 115 (A): N 120.924 120.924 121.258 -0.334 RESID 115 (A): HA 3.838 3.838 4.114 -0.276 RESID 115 (A): C 178.502 178.502 179.488 -0.986 RESID 115 (A): CA 55.638 55.638 55.042 0.596 RESID 115 (A): CB 18.497 18.497 18.495 0.002 RESID 115 (A): H 7.853 7.853 7.464 0.389 RESID 116 (K): N 116.616 116.616 116.314 0.302 RESID 116 (K): HA 3.719 3.719 4.098 -0.379 RESID 116 (K): C 178.097 178.097 178.305 -0.208 RESID 116 (K): CA 60.752 60.752 59.000 1.752 RESID 116 (K): CB 32.555 32.555 32.066 0.489 RESID 116 (K): H 8.091 8.091 7.657 0.434 RESID 117 (K): N 118.990 118.990 119.984 -0.994 RESID 117 (K): HA 3.911 3.911 4.041 -0.130 RESID 117 (K): C 179.186 179.186 179.159 0.027 RESID 117 (K): CA 59.571 59.571 59.498 0.073 RESID 117 (K): CB 32.520 32.520 32.217 0.303 RESID 117 (K): H 7.742 7.742 7.435 0.307 RESID 118 (R): N 117.441 117.441 118.387 -0.946 RESID 118 (R): HA 4.140 4.140 4.160 -0.020 RESID 118 (R): C 178.921 178.921 178.589 0.332 RESID 118 (R): CA 57.671 57.671 58.502 -0.831 RESID 118 (R): CB 29.661 29.661 29.104 0.557 RESID 118 (R): H 8.468 8.468 7.701 0.767 RESID 119 (L): N 120.100 120.100 120.770 -0.670 RESID 119 (L): HA 3.960 3.960 3.965 -0.005 RESID 119 (L): C 177.554 177.554 178.925 -1.371 RESID 119 (L): CA 57.881 57.881 58.383 -0.502 RESID 119 (L): CB 41.889 41.889 41.377 0.513 RESID 119 (L): H 8.322 8.322 7.667 0.655 RESID 120 (K): N 118.238 118.238 119.309 -1.071 RESID 120 (K): HA 3.822 3.822 3.943 -0.121 RESID 120 (K): C 178.703 178.703 178.755 -0.052 RESID 120 (K): CA 60.346 60.346 59.331 1.016 RESID 120 (K): CB 32.236 32.236 32.057 0.179 RESID 120 (K): H 7.990 7.990 7.864 0.126 RESID 121 (E): HA 4.022 4.022 4.273 -0.251 RESID 121 (E): C 177.769 177.769 179.294 -1.525 RESID 121 (E): CA 58.922 58.922 59.296 -0.374 RESID 121 (E): CB 29.454 29.454 29.349 0.105 RESID 122 (L): N 119.454 119.454 119.877 -0.423 RESID 122 (L): HA 4.133 4.133 4.001 0.132 RESID 122 (L): C 178.991 178.991 179.590 -0.599 RESID 122 (L): CA 57.326 57.326 57.748 -0.422 RESID 122 (L): CB 41.679 41.679 41.886 -0.207 RESID 122 (L): H 7.930 7.930 8.083 -0.153 RESID 123 (L): N 117.862 117.862 118.771 -0.909 RESID 123 (L): HA 4.067 4.067 3.956 0.111 RESID 123 (L): C 179.178 179.178 179.315 -0.137 RESID 123 (L): CA 56.920 56.920 57.786 -0.866 RESID 123 (L): CB 41.210 41.210 41.379 -0.169 RESID 123 (L): H 8.095 8.095 7.722 0.373 RESID 124 (E): N 118.975 118.975 117.398 1.577 RESID 124 (E): HA 4.129 4.129 4.099 0.030 RESID 124 (E): C 177.777 177.777 177.848 -0.071 RESID 124 (E): CA 58.087 58.087 58.619 -0.532 RESID 124 (E): CB 29.540 29.540 29.782 -0.241 RESID 124 (E): H 7.930 7.930 8.185 -0.255 RESID 125 (K): N 118.933 118.933 116.573 2.360 RESID 125 (K): HA 4.337 4.337 4.438 -0.101 RESID 125 (K): C 178.188 178.188 176.267 1.921 RESID 125 (K): CA 56.980 56.980 55.950 1.030 RESID 125 (K): CB 32.608 32.608 33.319 -0.711 RESID 125 (K): H 7.729 7.729 7.518 0.211 RESID 126 (V): N 117.933 117.933 114.877 3.056 RESID 126 (V): HA 4.022 4.022 3.711 0.311 RESID 126 (V): C 176.947 176.947 174.553 2.394 RESID 126 (V): CA 63.641 63.641 63.315 0.326 RESID 126 (V): CB 31.859 31.859 30.205 1.654 RESID 126 (V): H 8.044 8.044 7.444 0.600 RESID 127 (G): N 109.813 109.813 106.004 3.809 RESID 127 (G): C 174.264 174.264 172.557 1.707 RESID 127 (G): CA 45.279 45.279 44.584 0.695 RESID 127 (G): H 8.279 8.279 7.825 0.454 RESID 128 (S): N 115.185 115.185 117.492 -2.307 RESID 128 (S): HA 4.462 4.462 4.775 -0.313 RESID 128 (S): C 174.775 174.775 173.392 1.383 RESID 128 (S): CA 58.739 58.739 57.861 0.878 RESID 128 (S): CB 63.850 63.850 65.167 -1.317 RESID 128 (S): H 8.048 8.048 8.295 -0.247 RESID 129 (L): N 123.060 123.060 123.756 -0.696 RESID 129 (L): HA 4.298 4.298 4.629 -0.331 RESID 129 (L): C 177.313 177.313 175.915 1.398 RESID 129 (L): CA 55.158 55.158 54.550 0.608 RESID 129 (L): CB 41.837 41.837 41.926 -0.089 RESID 129 (L): H 8.147 8.147 8.459 -0.312 RESID 130 (E): N 120.088 120.088 124.672 -4.584 RESID 130 (E): HA 4.181 4.181 4.491 -0.310 RESID 130 (E): C 176.148 176.148 174.441 1.707 RESID 130 (E): CA 56.726 56.726 55.929 0.797 RESID 130 (E): CB 30.026 30.026 33.375 -3.349 RESID 130 (E): H 8.242 8.242 8.414 -0.172 N HA C CA CB H RESID 3 (T): ----- -0.100 -1.331 1.178 1.208 ----- RESID 4 (V): -1.726 0.423 -1.218 -1.492 1.823 0.169 RESID 5 (V): 2.265 -0.320 -0.762 0.408 -0.011 0.128 RESID 6 (I): -1.373 0.138 -1.850 0.140 1.123 0.397 RESID 7 (V): -1.042 0.497 -1.549 -1.470 1.230 1.066 RESID 8 (V): -4.488 -0.103 -0.143 -0.375 1.413 -0.096 RESID 9 (S): -3.411 -0.104 1.577 0.422 -0.852 -0.419 RESID 10 (N): ----- 0.092 1.650 1.105 -0.087 ----- RESID 11 (D): 1.835 0.024 0.566 0.006 -1.345 0.633 RESID 12 (E): 5.714 -0.354 -0.474 0.604 -0.394 0.467 RESID 13 (R): -0.215 -0.037 0.093 0.302 -1.470 0.478 RESID 14 (I): -1.675 -0.137 0.314 -0.982 -0.955 -1.113 RESID 15 (L): -2.072 -0.198 -1.199 0.515 -0.234 -0.179 RESID 16 (E): -0.526 -0.199 0.199 0.610 0.628 0.390 RESID 17 (E): -1.571 -0.018 0.819 0.051 -0.146 0.130 RESID 18 (L): -0.004 -0.051 -1.621 -0.009 -0.502 0.306 RESID 19 (L): 2.989 0.441 -0.014 1.070 -0.683 0.315 RESID 20 (E): -0.427 -0.034 -1.319 -0.054 -0.560 -0.064 RESID 21 (V): -2.162 -0.069 0.341 -0.105 -0.494 -0.098 RESID 22 (V): 1.823 -0.268 -0.914 0.163 -0.317 0.271 RESID 23 (L): -0.998 -0.094 0.921 -0.376 0.002 0.136 RESID 24 (K): -1.826 -0.001 -0.464 -0.810 0.565 -0.171 RESID 25 (S): 0.474 0.075 -0.103 0.836 -0.400 0.138 RESID 26 (D): 0.282 -0.058 -0.368 -0.983 -0.444 -0.080 RESID 27 (P): ----- 0.038 0.368 -0.094 -0.012 ----- RESID 28 (N): -1.241 -0.067 -0.071 0.215 -0.676 0.497 RESID 29 (V): 3.223 -0.263 -0.851 0.362 0.486 -0.488 RESID 30 (K): 2.472 -0.029 -1.360 0.924 1.190 0.123 RESID 31 (T): -3.641 0.438 -0.194 -1.833 3.122 0.000 RESID 32 (V): -8.645 0.021 -1.662 -0.502 0.701 -0.181 RESID 33 (R): 2.362 -0.208 -2.301 -0.256 -0.854 0.300 RESID 34 (T): 4.693 0.252 -3.003 -1.144 -3.861 -0.137 RESID 35 (D): 0.406 0.030 -0.366 -0.708 1.106 -0.566 RESID 36 (D): -3.291 -0.009 -0.105 -1.553 -0.516 -0.346 RESID 37 (K): 7.250 0.005 0.087 0.037 1.135 0.362 RESID 38 (E): -0.489 0.223 1.306 -0.522 -0.820 -0.012 RESID 39 (K): 1.358 -0.170 -0.268 -1.424 -0.901 -0.796 RESID 40 (V): -1.291 -0.341 -0.522 1.758 -0.569 -0.161 RESID 41 (K): -1.286 -0.383 -1.241 0.994 0.002 0.211 RESID 42 (E): -1.314 -0.276 0.429 -0.141 -0.043 -0.095 RESID 43 (E): -0.923 0.042 0.497 -0.172 -0.374 0.094 RESID 44 (I): 1.077 0.021 -0.592 0.328 -0.431 0.447 RESID 45 (E): 0.004 0.066 -0.330 -0.139 -0.232 0.220 RESID 46 (K): -0.572 -0.043 -0.574 0.299 0.244 0.041 RESID 47 (A): -1.461 -0.073 0.368 0.162 -1.000 0.192 RESID 48 (R): 0.961 -0.041 1.476 1.432 0.288 0.502 RESID 49 (K): -0.580 -0.064 0.378 0.159 -0.175 0.109 RESID 50 (Q): -1.552 -0.052 0.706 1.183 1.086 0.338 RESID 51 (G): 0.739 ----- 0.212 0.587 ----- 0.606 RESID 52 (R): -0.692 0.151 -0.466 -0.096 -0.106 0.122 RESID 53 (P): ----- 0.110 -1.729 -0.590 -0.717 ----- RESID 54 (I): -5.233 0.722 -1.978 -1.708 0.772 0.206 RESID 55 (V): -3.388 -0.181 -1.337 -0.294 0.965 0.221 RESID 56 (I): -1.392 -0.111 -1.724 0.556 2.535 0.858 RESID 57 (F): -3.166 -0.159 -1.313 -0.182 0.742 0.549 RESID 58 (I): 8.861 -0.261 -0.788 -0.095 -0.442 0.173 RESID 59 (R): 3.518 -0.251 0.636 0.056 -2.142 -0.346 RESID 60 (G): 0.534 ----- 0.100 -0.334 ----- -0.657 RESID 61 (A): -1.677 0.268 -1.211 -0.490 0.027 -0.083 RESID 62 (Y): ----- 0.526 ----- 3.674 0.150 ----- RESID 63 (E): ----- -0.252 -2.627 0.013 0.278 ----- RESID 64 (E): -0.437 -0.024 -0.804 0.445 -0.423 1.302 RESID 65 (V): -3.230 0.215 -0.594 -1.501 0.120 -0.007 RESID 66 (V): 0.160 -0.252 -0.257 1.031 0.073 0.197 RESID 67 (R): ----- -0.310 -0.397 0.328 -0.595 ----- RESID 68 (D): 0.122 -0.439 0.386 0.320 0.459 -0.083 RESID 69 (I): -1.432 -0.024 -0.705 -0.660 -0.901 0.630 RESID 70 (V): 0.426 -0.076 -0.683 -0.135 -0.061 0.117 RESID 71 (E): -0.270 0.126 0.159 -0.271 -0.440 0.075 RESID 72 (Y): -0.183 -0.033 -0.648 -0.021 -0.297 0.573 RESID 73 (A): -0.589 -0.201 -0.026 -0.067 -0.067 0.250 RESID 74 (Q): -0.669 0.122 2.350 0.895 -0.225 0.746 RESID 75 (K): 3.677 0.010 0.405 0.920 0.055 0.889 RESID 76 (E): 0.621 -0.160 -1.028 -0.070 0.328 0.040 RESID 77 (G): 0.500 ----- -0.297 0.394 ----- 0.543 RESID 78 (L): 0.032 -0.016 -0.704 -1.094 -0.487 0.118 RESID 79 (R): -1.582 0.077 0.362 0.137 -0.354 0.224 RESID 80 (V): -1.512 0.964 -0.174 -1.270 1.858 -0.122 RESID 81 (L): -1.223 -0.109 0.022 0.591 -0.419 -0.181 RESID 82 (V): -5.791 0.727 -0.760 -1.584 2.807 0.260 RESID 83 (I): -0.901 0.166 -1.745 -0.380 1.518 0.638 RESID 84 (K): 0.605 0.009 -0.997 -1.474 -2.219 -0.217 RESID 85 (V): 0.482 0.711 1.572 -2.563 -1.115 0.561 RESID 86 (A): 3.602 -0.197 -0.835 0.309 -1.265 0.859 RESID 87 (Q): -3.093 -0.107 0.132 -0.717 0.631 -0.124 RESID 88 (D): ----- -0.027 ----- -0.192 0.125 ----- RESID 89 (Q): ----- 0.326 ----- -1.856 0.884 ----- RESID 92 (L): 5.793 0.262 ----- -2.686 0.564 0.087 RESID 93 (E): ----- ----- ----- ----- 0.736 ----- RESID 94 (R): ----- -0.059 0.224 -0.666 -0.589 ----- RESID 95 (F): -1.408 0.039 ----- -0.136 -1.607 0.697 RESID 96 (Y): ----- -0.135 0.386 1.477 -1.036 ----- RESID 97 (E): 1.530 0.100 0.321 -0.165 -0.333 -0.084 RESID 98 (Q): 0.957 -0.075 -1.207 0.046 -0.154 0.092 RESID 99 (L): -1.037 0.104 0.070 -0.483 0.231 0.470 RESID 100 (K): -0.776 0.395 1.935 0.238 0.222 0.330 RESID 101 (K): 3.332 0.040 -0.239 0.117 -0.153 0.010 RESID 102 (D): 1.452 0.263 -0.757 -1.181 -1.841 0.232 RESID 103 (G): 1.554 ----- 0.713 0.473 ----- -0.060 RESID 104 (V): -0.217 0.220 -0.137 -2.400 0.791 0.295 RESID 105 (D): 0.501 -0.015 -1.330 -0.530 -2.174 0.494 RESID 106 (V): 9.928 0.025 0.341 0.954 -0.285 -0.445 RESID 107 (R): 2.002 0.302 -1.516 -1.331 -0.337 0.983 RESID 108 (V): 1.169 0.343 0.325 -1.500 1.548 -0.186 RESID 109 (T): -0.304 0.627 -3.405 -3.578 0.318 0.484 RESID 110 (D): 2.790 0.596 0.038 -4.097 2.132 0.429 RESID 111 (N): -3.568 -0.012 -1.401 -0.447 1.080 0.010 RESID 112 (E): ----- -0.167 -1.170 -0.552 -0.077 ----- RESID 113 (D): 2.626 0.009 0.730 0.883 -0.159 -0.190 RESID 114 (E): 1.676 -0.062 1.122 -0.396 -0.091 -0.156 RESID 115 (A): -0.334 -0.276 -0.986 0.596 0.002 0.389 RESID 116 (K): 0.302 -0.379 -0.208 1.752 0.489 0.434 RESID 117 (K): -0.994 -0.130 0.027 0.073 0.303 0.307 RESID 118 (R): -0.946 -0.020 0.332 -0.831 0.557 0.767 RESID 119 (L): -0.670 -0.005 -1.371 -0.502 0.513 0.655 RESID 120 (K): -1.071 -0.121 -0.052 1.016 0.179 0.126 RESID 121 (E): ----- -0.251 -1.525 -0.374 0.105 ----- RESID 122 (L): -0.423 0.132 -0.599 -0.422 -0.207 -0.153 RESID 123 (L): -0.909 0.111 -0.137 -0.866 -0.169 0.373 RESID 124 (E): 1.577 0.030 -0.071 -0.532 -0.241 -0.255 RESID 125 (K): 2.360 -0.101 1.921 1.030 -0.711 0.211 RESID 126 (V): 3.056 0.311 2.394 0.326 1.654 0.600 RESID 127 (G): 3.809 ----- 1.707 0.695 ----- 0.454 RESID 128 (S): -2.307 -0.313 1.383 0.878 -1.317 -0.247 RESID 129 (L): -0.696 -0.331 1.398 0.608 -0.089 -0.312 RESID 130 (E): -4.584 -0.310 1.707 0.797 -3.349 -0.172 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 112 Average Difference: -0.027 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 120 Average Difference: -0.015 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 120 Average Difference: 0.260 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 126 Average Difference: 0.148 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 121 Average Difference: 0.029 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 112 Average Difference: -0.170 +/- 0.390 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.435 0.884 RESID 3 (T): HA 4.820 4.820 4.566 0.254 RESID 3 (T): C 172.374 172.374 173.621 -1.247 RESID 3 (T): CA 62.760 62.760 60.477 2.283 RESID 3 (T): CB 71.441 71.441 70.143 1.298 RESID 4 (V): N 126.881 126.881 127.964 -1.083 RESID 4 (V): HA 4.568 4.568 4.774 -0.206 RESID 4 (V): C 173.116 173.116 174.590 -1.474 RESID 4 (V): CA 60.455 60.455 61.659 -1.204 RESID 4 (V): CB 33.800 33.800 32.763 1.038 RESID 4 (V): H 9.097 9.097 8.913 0.184 RESID 5 (V): N 127.172 127.172 124.560 2.612 RESID 5 (V): HA 4.887 4.887 5.245 -0.358 RESID 5 (V): C 174.091 174.091 174.930 -0.839 RESID 5 (V): CA 60.118 60.118 59.674 0.444 RESID 5 (V): CB 32.935 32.935 33.270 -0.335 RESID 5 (V): H 8.811 8.811 8.785 0.026 RESID 6 (I): N 127.577 127.577 128.838 -1.261 RESID 6 (I): HA 4.620 4.620 4.344 0.276 RESID 6 (I): C 173.328 173.328 175.130 -1.802 RESID 6 (I): CA 59.832 59.832 59.855 -0.023 RESID 6 (I): CB 39.930 39.930 38.206 1.724 RESID 6 (I): H 9.210 9.210 8.940 0.270 RESID 7 (V): N 129.024 129.024 129.491 -0.467 RESID 7 (V): HA 4.805 4.805 4.260 0.545 RESID 7 (V): C 173.561 173.561 175.007 -1.446 RESID 7 (V): CA 60.849 60.849 61.774 -0.925 RESID 7 (V): CB 32.360 32.360 30.664 1.696 RESID 7 (V): H 9.294 9.294 8.147 1.147 RESID 8 (V): N 125.318 125.318 129.600 -4.282 RESID 8 (V): HA 5.396 5.396 5.481 -0.085 RESID 8 (V): C 175.723 175.723 175.574 0.149 RESID 8 (V): CA 59.617 59.617 60.312 -0.695 RESID 8 (V): CB 34.915 34.915 34.844 0.071 RESID 8 (V): H 8.898 8.898 9.003 -0.105 RESID 9 (S): N 116.544 116.544 119.595 -3.051 RESID 9 (S): HA 4.724 4.724 4.728 -0.004 RESID 9 (S): C 174.552 174.552 173.141 1.411 RESID 9 (S): CA 57.419 57.419 57.058 0.361 RESID 9 (S): CB 64.998 64.998 65.764 -0.766 RESID 9 (S): H 7.833 7.833 8.135 -0.302 RESID 10 (N): HA 4.912 4.912 4.807 0.105 RESID 10 (N): C 176.170 176.170 173.859 2.311 RESID 10 (N): CA 54.141 54.141 53.285 0.856 RESID 10 (N): CB 38.626 38.626 38.177 0.449 RESID 11 (D): N 120.164 120.164 117.503 2.661 RESID 11 (D): HA 4.843 4.843 4.793 0.050 RESID 11 (D): C 176.148 176.148 174.937 1.211 RESID 11 (D): CA 52.620 52.620 52.924 -0.304 RESID 11 (D): CB 42.631 42.631 43.697 -1.066 RESID 11 (D): H 8.142 8.142 7.294 0.848 RESID 12 (E): N 127.184 127.184 120.172 7.012 RESID 12 (E): HA 3.853 3.853 4.117 -0.264 RESID 12 (E): C 177.853 177.853 178.236 -0.383 RESID 12 (E): CA 59.547 59.547 58.985 0.562 RESID 12 (E): CB 29.819 29.819 29.919 -0.100 RESID 12 (E): H 9.152 9.152 8.665 0.487 RESID 13 (R): N 119.026 119.026 118.915 0.111 RESID 13 (R): HA 4.103 4.103 4.299 -0.196 RESID 13 (R): C 179.151 179.151 178.710 0.441 RESID 13 (R): CA 58.943 58.943 57.670 1.272 RESID 13 (R): CB 28.757 28.757 29.499 -0.742 RESID 13 (R): H 8.389 8.389 7.974 0.415 RESID 14 (I): N 119.238 119.238 120.204 -0.966 RESID 14 (I): HA 3.601 3.601 3.718 -0.117 RESID 14 (I): C 177.905 177.905 177.690 0.215 RESID 14 (I): CA 64.666 64.666 64.824 -0.158 RESID 14 (I): CB 36.780 36.780 37.700 -0.920 RESID 14 (I): H 7.254 7.254 7.700 -0.446 RESID 15 (L): N 117.008 117.008 119.851 -2.843 RESID 15 (L): HA 3.921 3.921 4.179 -0.258 RESID 15 (L): C 178.062 178.062 179.176 -1.114 RESID 15 (L): CA 58.411 58.411 58.230 0.181 RESID 15 (L): CB 41.169 41.169 41.442 -0.273 RESID 15 (L): H 7.412 7.412 7.695 -0.283 RESID 16 (E): N 117.637 117.637 118.381 -0.744 RESID 16 (E): HA 3.701 3.701 3.796 -0.095 RESID 16 (E): C 179.182 179.182 178.960 0.222 RESID 16 (E): CA 59.417 59.417 59.433 -0.016 RESID 16 (E): CB 29.459 29.459 28.920 0.539 RESID 16 (E): H 7.981 7.981 7.707 0.274 RESID 17 (E): N 119.759 119.759 120.800 -1.041 RESID 17 (E): HA 4.016 4.016 4.194 -0.178 RESID 17 (E): C 179.949 179.949 179.060 0.889 RESID 17 (E): CA 59.195 59.195 58.979 0.216 RESID 17 (E): CB 29.540 29.540 29.748 -0.208 RESID 17 (E): H 8.248 8.248 8.054 0.194 RESID 18 (L): N 119.764 119.764 119.510 0.254 RESID 18 (L): HA 4.081 4.081 4.207 -0.126 RESID 18 (L): C 177.620 177.620 179.277 -1.657 RESID 18 (L): CA 57.678 57.678 57.130 0.548 RESID 18 (L): CB 41.110 41.110 41.852 -0.742 RESID 18 (L): H 8.486 8.486 8.014 0.472 RESID 19 (L): N 123.102 123.102 120.985 2.117 RESID 19 (L): HA 3.662 3.662 3.690 -0.028 RESID 19 (L): C 178.343 178.343 178.216 0.127 RESID 19 (L): CA 59.236 59.236 58.245 0.991 RESID 19 (L): CB 40.651 40.651 41.218 -0.567 RESID 19 (L): H 7.870 7.870 7.945 -0.075 RESID 20 (E): N 117.884 117.884 118.500 -0.616 RESID 20 (E): HA 3.904 3.904 3.986 -0.082 RESID 20 (E): C 177.707 177.707 179.284 -1.577 RESID 20 (E): CA 59.392 59.392 59.494 -0.102 RESID 20 (E): CB 28.977 28.977 29.284 -0.307 RESID 20 (E): H 7.497 7.497 7.663 -0.166 RESID 21 (V): N 117.709 117.709 118.980 -1.271 RESID 21 (V): HA 3.624 3.624 3.774 -0.150 RESID 21 (V): C 178.523 178.523 177.938 0.585 RESID 21 (V): CA 66.197 66.197 66.025 0.172 RESID 21 (V): CB 31.147 31.147 31.671 -0.524 RESID 21 (V): H 7.514 7.514 7.311 0.203 RESID 22 (V): N 121.233 121.233 118.937 2.296 RESID 22 (V): HA 3.446 3.446 3.779 -0.333 RESID 22 (V): C 176.868 176.868 177.590 -0.722 RESID 22 (V): CA 67.013 67.013 66.467 0.546 RESID 22 (V): CB 31.314 31.314 31.779 -0.465 RESID 22 (V): H 7.863 7.863 7.169 0.694 RESID 23 (L): N 118.101 118.101 117.669 0.432 RESID 23 (L): HA 4.065 4.065 4.219 -0.154 RESID 23 (L): C 179.701 179.701 178.169 1.532 RESID 23 (L): CA 57.296 57.296 57.295 0.001 RESID 23 (L): CB 41.704 41.704 41.770 -0.066 RESID 23 (L): H 8.151 8.151 8.150 0.001 RESID 24 (K): N 114.622 114.622 115.676 -1.054 RESID 24 (K): HA 4.137 4.137 4.100 0.037 RESID 24 (K): C 178.062 178.062 178.030 0.032 RESID 24 (K): CA 57.368 57.368 58.297 -0.929 RESID 24 (K): CB 32.594 32.594 32.415 0.179 RESID 24 (K): H 7.823 7.823 7.873 -0.050 RESID 25 (S): N 115.474 115.474 115.496 -0.022 RESID 25 (S): HA 4.377 4.377 4.393 -0.016 RESID 25 (S): C 174.520 174.520 174.446 0.074 RESID 25 (S): CA 61.049 61.049 60.423 0.625 RESID 25 (S): CB 63.777 63.777 64.525 -0.748 RESID 25 (S): H 7.798 7.798 7.914 -0.116 RESID 26 (D): N 117.424 117.424 120.644 -3.220 RESID 26 (D): HA 4.886 4.886 5.078 -0.192 RESID 26 (D): C 173.521 173.521 174.704 -1.183 RESID 26 (D): CA 52.048 52.048 52.354 -0.306 RESID 26 (D): CB 42.202 42.202 43.802 -1.600 RESID 26 (D): H 7.990 7.990 8.192 -0.202 RESID 27 (P): HA 4.645 4.645 4.454 0.191 RESID 27 (P): C 177.016 177.016 176.918 0.098 RESID 27 (P): CA 63.601 63.601 64.087 -0.486 RESID 27 (P): CB 32.173 32.173 32.251 -0.078 RESID 28 (N): N 115.839 115.839 116.217 -0.378 RESID 28 (N): HA 4.692 4.692 4.580 0.112 RESID 28 (N): C 175.701 175.701 175.515 0.186 RESID 28 (N): CA 53.472 53.472 53.640 -0.168 RESID 28 (N): CB 39.213 39.213 37.950 1.263 RESID 28 (N): H 8.608 8.608 8.528 0.080 RESID 29 (V): N 120.770 120.770 119.975 0.795 RESID 29 (V): HA 3.815 3.815 3.781 0.034 RESID 29 (V): C 175.023 175.023 177.039 -2.016 RESID 29 (V): CA 62.552 62.552 63.650 -1.098 RESID 29 (V): CB 32.147 32.147 32.527 -0.380 RESID 29 (V): H 7.428 7.428 7.340 0.088 RESID 30 (K): N 127.345 127.345 126.631 0.714 RESID 30 (K): HA 4.479 4.479 4.085 0.394 RESID 30 (K): C 174.777 174.777 176.200 -1.423 RESID 30 (K): CA 55.204 55.204 57.880 -2.676 RESID 30 (K): CB 31.949 31.949 32.826 -0.877 RESID 30 (K): H 8.457 8.457 8.549 -0.092 RESID 31 (T): N 113.552 113.552 109.347 4.205 RESID 31 (T): HA 5.723 5.723 4.177 1.546 RESID 31 (T): C 174.593 174.593 174.007 0.586 RESID 31 (T): CA 59.030 59.030 62.658 -3.628 RESID 31 (T): CB 72.206 72.206 67.249 4.957 RESID 31 (T): H 8.164 8.164 8.079 0.085 RESID 32 (V): N 119.206 119.206 124.194 -4.988 RESID 32 (V): HA 4.405 4.405 4.327 0.078 RESID 32 (V): C 172.663 172.663 174.548 -1.885 RESID 32 (V): CA 61.072 61.072 61.296 -0.224 RESID 32 (V): CB 35.051 35.051 34.217 0.834 RESID 32 (V): H 8.615 8.615 8.567 0.048 RESID 33 (R): N 130.278 130.278 129.515 0.763 RESID 33 (R): HA 5.331 5.331 4.753 0.578 RESID 33 (R): C 173.836 173.836 175.301 -1.465 RESID 33 (R): CA 54.150 54.150 55.594 -1.444 RESID 33 (R): CB 30.028 30.028 29.765 0.263 RESID 33 (R): H 8.996 8.996 8.820 0.176 RESID 34 (T): N 121.695 121.695 119.366 2.329 RESID 34 (T): HA 4.483 4.483 4.575 -0.092 RESID 34 (T): C 169.769 169.769 173.273 -3.504 RESID 34 (T): CA 60.814 60.814 61.309 -0.495 RESID 34 (T): CB 67.402 67.402 71.286 -3.884 RESID 34 (T): H 8.126 8.126 7.894 0.232 RESID 35 (D): N 122.198 122.198 120.866 1.332 RESID 35 (D): HA 4.824 4.824 4.602 0.222 RESID 35 (D): C 174.790 174.790 175.350 -0.560 RESID 35 (D): CA 53.386 53.386 54.297 -0.911 RESID 35 (D): CB 41.848 41.848 41.355 0.493 RESID 35 (D): H 7.983 7.983 8.485 -0.502 RESID 36 (D): N 121.091 121.091 123.475 -2.384 RESID 36 (D): HA 4.593 4.593 4.523 0.070 RESID 36 (D): C 176.189 176.189 176.962 -0.773 RESID 36 (D): CA 53.055 53.055 54.811 -1.756 RESID 36 (D): CB 42.159 42.159 40.190 1.969 RESID 36 (D): H 8.157 8.157 8.352 -0.195 RESID 37 (K): N 125.839 125.839 126.930 -1.091 RESID 37 (K): HA 3.722 3.722 3.798 -0.076 RESID 37 (K): C 176.870 176.870 177.832 -0.962 RESID 37 (K): CA 59.404 59.404 59.767 -0.363 RESID 37 (K): CB 32.394 32.394 31.826 0.568 RESID 37 (K): H 8.843 8.843 8.421 0.422 RESID 38 (E): N 118.369 118.369 118.286 0.083 RESID 38 (E): HA 4.007 4.007 3.911 0.096 RESID 38 (E): C 179.502 179.502 178.769 0.733 RESID 38 (E): CA 58.670 58.670 59.056 -0.387 RESID 38 (E): CB 28.474 28.474 28.746 -0.272 RESID 38 (E): H 8.182 8.182 8.771 -0.589 RESID 39 (K): N 121.722 121.722 121.245 0.477 RESID 39 (K): HA 4.165 4.165 4.257 -0.092 RESID 39 (K): C 178.500 178.500 178.831 -0.331 RESID 39 (K): CA 57.736 57.736 58.883 -1.147 RESID 39 (K): CB 31.138 31.138 32.650 -1.512 RESID 39 (K): H 7.524 7.524 7.342 0.182 RESID 40 (V): N 117.199 117.199 119.026 -1.827 RESID 40 (V): HA 3.228 3.228 3.601 -0.373 RESID 40 (V): C 177.362 177.362 178.147 -0.785 RESID 40 (V): CA 67.642 67.642 66.352 1.290 RESID 40 (V): CB 30.903 30.903 30.946 -0.043 RESID 40 (V): H 7.883 7.883 8.323 -0.440 RESID 41 (K): N 117.677 117.677 119.015 -1.338 RESID 41 (K): HA 3.442 3.442 3.560 -0.118 RESID 41 (K): C 177.686 177.686 178.585 -0.899 RESID 41 (K): CA 60.809 60.809 59.945 0.864 RESID 41 (K): CB 31.615 31.615 31.510 0.105 RESID 41 (K): H 7.567 7.567 7.371 0.196 RESID 42 (E): N 118.369 118.369 119.128 -0.759 RESID 42 (E): HA 4.007 4.007 3.965 0.042 RESID 42 (E): C 179.725 179.725 178.806 0.919 RESID 42 (E): CA 59.069 59.069 59.785 -0.716 RESID 42 (E): CB 29.539 29.539 29.198 0.341 RESID 42 (E): H 7.634 7.634 7.573 0.061 RESID 43 (E): N 117.906 117.906 119.023 -1.117 RESID 43 (E): HA 4.183 4.183 4.118 0.065 RESID 43 (E): C 179.757 179.757 179.267 0.490 RESID 43 (E): CA 58.366 58.366 58.588 -0.222 RESID 43 (E): CB 28.841 28.841 29.087 -0.246 RESID 43 (E): H 8.162 8.162 8.177 -0.015 RESID 44 (I): N 122.291 122.291 120.876 1.415 RESID 44 (I): HA 3.612 3.612 3.642 -0.030 RESID 44 (I): C 177.101 177.101 177.765 -0.664 RESID 44 (I): CA 66.355 66.355 65.890 0.465 RESID 44 (I): CB 37.460 37.460 37.876 -0.416 RESID 44 (I): H 8.742 8.742 8.293 0.449 RESID 45 (E): N 119.892 119.892 121.312 -1.420 RESID 45 (E): HA 4.058 4.058 4.138 -0.080 RESID 45 (E): C 178.991 178.991 179.174 -0.183 RESID 45 (E): CA 59.665 59.665 59.668 -0.003 RESID 45 (E): CB 29.161 29.161 29.387 -0.226 RESID 45 (E): H 8.171 8.171 8.130 0.041 RESID 46 (K): N 118.064 118.064 118.400 -0.336 RESID 46 (K): HA 3.982 3.982 4.113 -0.131 RESID 46 (K): C 178.837 178.837 178.990 -0.153 RESID 46 (K): CA 59.741 59.741 58.965 0.776 RESID 46 (K): CB 32.443 32.443 32.315 0.128 RESID 46 (K): H 7.785 7.785 8.041 -0.256 RESID 47 (A): N 121.817 121.817 122.829 -1.012 RESID 47 (A): HA 4.031 4.031 4.071 -0.040 RESID 47 (A): C 179.859 179.859 179.529 0.330 RESID 47 (A): CA 55.295 55.295 55.337 -0.042 RESID 47 (A): CB 17.656 17.656 18.558 -0.902 RESID 47 (A): H 8.123 8.123 8.067 0.056 RESID 48 (R): N 119.080 119.080 117.902 1.178 RESID 48 (R): HA 4.089 4.089 4.151 -0.062 RESID 48 (R): C 180.155 180.155 178.555 1.600 RESID 48 (R): CA 59.197 59.197 57.976 1.221 RESID 48 (R): CB 29.510 29.510 29.540 -0.030 RESID 48 (R): H 8.768 8.768 8.246 0.522 RESID 49 (K): N 119.951 119.951 119.649 0.302 RESID 49 (K): HA 4.039 4.039 4.090 -0.051 RESID 49 (K): C 178.288 178.288 178.373 -0.085 RESID 49 (K): CA 58.837 58.837 58.655 0.182 RESID 49 (K): CB 32.143 32.143 32.316 -0.173 RESID 49 (K): H 8.037 8.037 7.972 0.065 RESID 50 (Q): N 115.284 115.284 114.844 0.440 RESID 50 (Q): HA 4.342 4.342 4.294 0.048 RESID 50 (Q): C 176.180 176.180 176.969 -0.789 RESID 50 (Q): CA 55.741 55.741 55.545 0.196 RESID 50 (Q): CB 29.565 29.565 29.359 0.206 RESID 50 (Q): H 7.740 7.740 7.748 -0.008 RESID 51 (G): N 109.725 109.725 107.883 1.842 RESID 51 (G): C 174.552 174.552 173.673 0.879 RESID 51 (G): CA 46.363 46.363 45.462 0.901 RESID 51 (G): H 8.027 8.027 7.741 0.286 RESID 52 (R): N 119.064 119.064 119.320 -0.256 RESID 52 (R): HA 4.897 4.897 4.710 0.187 RESID 52 (R): C 173.123 173.123 173.938 -0.815 RESID 52 (R): CA 52.247 52.247 52.426 -0.179 RESID 52 (R): CB 32.366 32.366 32.581 -0.215 RESID 52 (R): H 7.969 7.969 8.085 -0.116 RESID 53 (P): HA 4.855 4.855 4.712 0.143 RESID 53 (P): C 174.069 174.069 175.752 -1.683 RESID 53 (P): CA 61.818 61.818 62.845 -1.027 RESID 53 (P): CB 32.060 32.060 32.488 -0.428 RESID 54 (I): N 116.301 116.301 121.523 -5.222 RESID 54 (I): HA 5.238 5.238 4.594 0.644 RESID 54 (I): C 171.709 171.709 173.428 -1.719 RESID 54 (I): CA 57.774 57.774 59.958 -2.184 RESID 54 (I): CB 41.558 41.558 41.771 -0.213 RESID 54 (I): H 7.920 7.920 8.258 -0.338 RESID 55 (V): N 126.302 126.302 128.860 -2.558 RESID 55 (V): HA 4.924 4.924 4.973 -0.049 RESID 55 (V): C 173.624 173.624 175.175 -1.551 RESID 55 (V): CA 59.795 59.795 60.588 -0.793 RESID 55 (V): CB 32.828 32.828 32.670 0.158 RESID 55 (V): H 8.652 8.652 8.636 0.016 RESID 56 (I): N 127.503 127.503 128.499 -0.996 RESID 56 (I): HA 4.664 4.664 4.935 -0.271 RESID 56 (I): C 173.479 173.479 175.418 -1.939 RESID 56 (I): CA 59.007 59.007 58.514 0.493 RESID 56 (I): CB 40.285 40.285 37.269 3.016 RESID 56 (I): H 9.124 9.124 8.086 1.038 RESID 57 (F): N 125.302 125.302 128.706 -3.404 RESID 57 (F): HA 5.216 5.216 5.150 0.066 RESID 57 (F): C 174.536 174.536 175.950 -1.414 RESID 57 (F): CA 56.961 56.961 57.596 -0.635 RESID 57 (F): CB 40.429 40.429 39.397 1.032 RESID 57 (F): H 8.971 8.971 8.375 0.596 RESID 58 (I): N 126.472 126.472 116.648 9.824 RESID 58 (I): HA 4.515 4.515 4.668 -0.153 RESID 58 (I): C 173.391 173.391 174.000 -0.609 RESID 58 (I): CA 59.090 59.090 59.332 -0.242 RESID 58 (I): CB 41.742 41.742 42.080 -0.338 RESID 58 (I): H 9.248 9.248 8.893 0.355 RESID 59 (R): N 124.681 124.681 120.903 3.778 RESID 59 (R): HA 4.929 4.929 5.271 -0.342 RESID 59 (R): C 178.521 178.521 177.936 0.585 RESID 59 (R): CA 55.742 55.742 55.328 0.414 RESID 59 (R): CB 30.918 30.918 33.447 -2.529 RESID 59 (R): H 8.587 8.587 8.747 -0.160 RESID 60 (G): N 108.848 108.848 108.971 -0.123 RESID 60 (G): C 174.775 174.775 174.922 -0.147 RESID 60 (G): CA 46.967 46.967 47.431 -0.464 RESID 60 (G): H 7.732 7.732 8.577 -0.845 RESID 61 (A): N 120.877 120.877 123.581 -2.704 RESID 61 (A): HA 4.144 4.144 3.933 0.211 RESID 61 (A): C 177.769 177.769 179.514 -1.745 RESID 61 (A): CA 53.449 53.449 53.804 -0.355 RESID 61 (A): CB 18.371 18.371 18.374 -0.003 RESID 61 (A): H 7.852 7.852 8.064 -0.212 RESID 62 (Y): HA 4.800 4.800 4.194 0.606 RESID 62 (Y): CA 63.039 63.039 60.439 2.600 RESID 62 (Y): CB 37.440 37.440 37.620 -0.180 RESID 63 (E): HA 3.685 3.685 3.926 -0.241 RESID 63 (E): C 176.251 176.251 178.561 -2.310 RESID 63 (E): CA 59.258 59.258 59.207 0.051 RESID 63 (E): CB 29.412 29.412 29.132 0.280 RESID 64 (E): N 119.209 119.209 119.285 -0.076 RESID 64 (E): HA 3.901 3.901 3.142 0.759 RESID 64 (E): C 178.251 178.251 178.942 -0.691 RESID 64 (E): CA 59.212 59.212 58.661 0.551 RESID 64 (E): CB 28.645 28.645 29.271 -0.626 RESID 64 (E): H 8.878 8.878 7.421 1.457 RESID 65 (V): N 116.728 116.728 118.847 -2.119 RESID 65 (V): HA 3.982 3.982 3.795 0.187 RESID 65 (V): C 176.915 176.915 178.097 -1.182 RESID 65 (V): CA 64.609 64.609 65.236 -0.627 RESID 65 (V): CB 31.895 31.895 31.848 0.047 RESID 65 (V): H 7.652 7.652 7.550 0.102 RESID 66 (V): N 119.462 119.462 119.964 -0.502 RESID 66 (V): HA 3.314 3.314 3.681 -0.367 RESID 66 (V): C 177.142 177.142 177.304 -0.162 RESID 66 (V): CA 67.335 67.335 66.420 0.915 RESID 66 (V): CB 31.430 31.430 31.254 0.176 RESID 66 (V): H 7.896 7.896 7.737 0.159 RESID 67 (R): HA 3.628 3.628 4.047 -0.419 RESID 67 (R): C 177.841 177.841 178.456 -0.615 RESID 67 (R): CA 60.052 60.052 59.040 1.012 RESID 67 (R): CB 29.393 29.393 29.740 -0.347 RESID 68 (D): N 118.316 118.316 118.973 -0.657 RESID 68 (D): HA 4.361 4.361 4.568 -0.207 RESID 68 (D): C 178.945 178.945 178.406 0.539 RESID 68 (D): CA 57.311 57.311 56.851 0.460 RESID 68 (D): CB 41.514 41.514 41.191 0.323 RESID 68 (D): H 7.625 7.625 7.836 -0.211 RESID 69 (I): N 119.231 119.231 120.019 -0.788 RESID 69 (I): HA 3.630 3.630 3.784 -0.154 RESID 69 (I): C 177.138 177.138 177.836 -0.698 RESID 69 (I): CA 64.540 64.540 64.545 -0.005 RESID 69 (I): CB 37.050 37.050 37.864 -0.814 RESID 69 (I): H 8.113 8.113 7.252 0.861 RESID 70 (V): N 120.164 120.164 119.915 0.249 RESID 70 (V): HA 3.417 3.417 3.520 -0.103 RESID 70 (V): C 177.079 177.079 177.442 -0.363 RESID 70 (V): CA 67.274 67.274 67.541 -0.267 RESID 70 (V): CB 31.258 31.258 31.267 -0.009 RESID 70 (V): H 8.478 8.478 8.402 0.076 RESID 71 (E): N 118.293 118.293 119.333 -1.040 RESID 71 (E): HA 4.054 4.054 3.953 0.101 RESID 71 (E): C 179.009 179.009 178.577 0.432 RESID 71 (E): CA 59.416 59.416 59.493 -0.077 RESID 71 (E): CB 28.822 28.822 29.518 -0.696 RESID 71 (E): H 8.152 8.152 8.040 0.112 RESID 72 (Y): N 120.091 120.091 120.294 -0.203 RESID 72 (Y): HA 4.162 4.162 4.129 0.033 RESID 72 (Y): C 176.404 176.404 177.335 -0.931 RESID 72 (Y): CA 61.132 61.132 61.570 -0.438 RESID 72 (Y): CB 38.137 38.137 38.307 -0.170 RESID 72 (Y): H 7.959 7.959 7.585 0.374 RESID 73 (A): N 120.133 120.133 119.835 0.298 RESID 73 (A): HA 3.630 3.630 3.922 -0.292 RESID 73 (A): C 179.182 179.182 179.327 -0.145 RESID 73 (A): CA 55.112 55.112 55.281 -0.169 RESID 73 (A): CB 18.191 18.191 18.345 -0.154 RESID 73 (A): H 8.604 8.604 7.897 0.707 RESID 74 (Q): N 115.553 115.553 116.814 -1.261 RESID 74 (Q): HA 4.138 4.138 4.063 0.075 RESID 74 (Q): C 180.595 180.595 178.661 1.934 RESID 74 (Q): CA 59.095 59.095 58.119 0.976 RESID 74 (Q): CB 28.575 28.575 28.857 -0.282 RESID 74 (Q): H 8.619 8.619 7.894 0.725 RESID 75 (K): N 122.396 122.396 119.240 3.156 RESID 75 (K): HA 4.028 4.028 4.050 -0.022 RESID 75 (K): C 178.521 178.521 178.509 0.012 RESID 75 (K): CA 59.058 59.058 58.141 0.917 RESID 75 (K): CB 31.599 31.599 31.899 -0.300 RESID 75 (K): H 8.123 8.123 7.856 0.267 RESID 76 (E): N 116.294 116.294 116.309 -0.015 RESID 76 (E): HA 4.099 4.099 4.230 -0.131 RESID 76 (E): C 175.957 175.957 177.256 -1.299 RESID 76 (E): CA 55.605 55.605 56.167 -0.562 RESID 76 (E): CB 29.824 29.824 29.803 0.021 RESID 76 (E): H 7.450 7.450 7.723 -0.273 RESID 77 (G): N 107.446 107.446 106.745 0.701 RESID 77 (G): C 174.520 174.520 175.010 -0.490 RESID 77 (G): CA 45.807 45.807 45.475 0.332 RESID 77 (G): H 7.763 7.763 7.410 0.353 RESID 78 (L): N 120.179 120.179 119.224 0.955 RESID 78 (L): HA 4.388 4.388 4.357 0.031 RESID 78 (L): C 175.914 175.914 176.804 -0.890 RESID 78 (L): CA 53.472 53.472 54.505 -1.033 RESID 78 (L): CB 41.889 41.889 42.363 -0.474 RESID 78 (L): H 7.930 7.930 7.854 0.076 RESID 79 (R): N 122.207 122.207 122.525 -0.318 RESID 79 (R): HA 4.397 4.397 4.240 0.157 RESID 79 (R): C 174.960 174.960 174.991 -0.031 RESID 79 (R): CA 55.648 55.648 55.038 0.611 RESID 79 (R): CB 30.476 30.476 30.322 0.154 RESID 79 (R): H 8.241 8.241 8.257 -0.016 RESID 80 (V): N 123.333 123.333 122.824 0.509 RESID 80 (V): HA 5.295 5.295 4.507 0.788 RESID 80 (V): C 174.048 174.048 174.087 -0.039 RESID 80 (V): CA 60.041 60.041 60.986 -0.945 RESID 80 (V): CB 34.305 34.305 32.596 1.709 RESID 80 (V): H 8.359 8.359 8.493 -0.134 RESID 81 (L): N 128.719 128.719 129.991 -1.272 RESID 81 (L): HA 5.104 5.104 5.250 -0.146 RESID 81 (L): C 174.484 174.484 174.651 -0.167 RESID 81 (L): CA 54.120 54.120 53.850 0.270 RESID 81 (L): CB 44.955 44.955 45.669 -0.714 RESID 81 (L): H 8.650 8.650 8.500 0.150 RESID 82 (V): N 122.487 122.487 127.885 -5.398 RESID 82 (V): HA 5.097 5.097 4.457 0.640 RESID 82 (V): C 174.525 174.525 174.969 -0.444 RESID 82 (V): CA 60.285 60.285 61.222 -0.937 RESID 82 (V): CB 34.789 34.789 32.258 2.531 RESID 82 (V): H 8.781 8.781 8.547 0.234 RESID 83 (I): N 128.082 128.082 129.562 -1.480 RESID 83 (I): HA 4.930 4.930 4.704 0.226 RESID 83 (I): C 172.925 172.925 174.554 -1.629 RESID 83 (I): CA 59.941 59.941 60.515 -0.574 RESID 83 (I): CB 40.186 40.186 38.492 1.694 RESID 83 (I): H 9.527 9.527 8.839 0.688 RESID 84 (K): N 128.493 128.493 128.265 0.228 RESID 84 (K): HA 5.048 5.048 5.056 -0.008 RESID 84 (K): C 174.027 174.027 174.940 -0.913 RESID 84 (K): CA 53.253 53.253 54.135 -0.882 RESID 84 (K): CB 34.652 34.652 37.011 -2.359 RESID 84 (K): H 8.721 8.721 8.699 0.022 RESID 85 (V): N 126.729 126.729 127.070 -0.341 RESID 85 (V): HA 4.736 4.736 4.265 0.471 RESID 85 (V): C 175.935 175.935 175.310 0.625 RESID 85 (V): CA 60.200 60.200 61.393 -1.193 RESID 85 (V): CB 30.847 30.847 30.492 0.355 RESID 85 (V): H 8.643 8.643 7.930 0.713 RESID 86 (A): N 132.930 132.930 131.068 1.862 RESID 86 (A): HA 4.430 4.430 4.454 -0.024 RESID 86 (A): C 175.635 175.635 176.261 -0.626 RESID 86 (A): CA 51.504 51.504 51.755 -0.251 RESID 86 (A): CB 20.821 20.821 20.371 0.450 RESID 86 (A): H 8.835 8.835 8.075 0.760 RESID 87 (Q): N 118.719 118.719 124.179 -5.460 RESID 87 (Q): HA 4.469 4.469 4.423 0.046 RESID 87 (Q): C 175.949 175.949 175.182 0.767 RESID 87 (Q): CA 55.260 55.260 55.254 0.006 RESID 87 (Q): CB 30.432 30.432 29.656 0.776 RESID 87 (Q): H 8.570 8.570 8.570 -0.000 RESID 88 (D): HA 4.480 4.480 4.076 0.404 RESID 88 (D): CA 55.454 55.454 57.337 -1.883 RESID 88 (D): CB 41.204 41.204 39.922 1.282 RESID 89 (Q): HA 4.047 4.047 4.008 0.039 RESID 89 (Q): CA 56.687 56.687 56.187 0.500 RESID 89 (Q): CB 27.850 27.850 28.358 -0.508 RESID 92 (L): N 125.291 125.291 119.606 5.685 RESID 92 (L): HA 4.201 4.201 3.975 0.226 RESID 92 (L): CA 55.057 55.057 57.857 -2.800 RESID 92 (L): CB 42.046 42.046 41.704 0.342 RESID 92 (L): H 8.277 8.277 7.914 0.363 RESID 93 (E): CB 29.756 29.756 29.445 0.311 RESID 94 (R): HA 4.049 4.049 4.146 -0.097 RESID 94 (R): C 178.544 178.544 178.644 -0.100 RESID 94 (R): CA 58.607 58.607 58.206 0.401 RESID 94 (R): CB 29.614 29.614 29.512 0.102 RESID 95 (F): N 117.407 117.407 121.064 -3.657 RESID 95 (F): HA 4.375 4.375 4.374 0.001 RESID 95 (F): CA 60.231 60.231 60.694 -0.463 RESID 95 (F): CB 37.942 37.942 39.133 -1.191 RESID 95 (F): H 8.419 8.419 7.596 0.823 RESID 96 (Y): HA 3.808 3.808 3.991 -0.183 RESID 96 (Y): C 177.728 177.728 177.084 0.644 RESID 96 (Y): CA 63.156 63.156 61.277 1.879 RESID 96 (Y): CB 37.700 37.700 38.130 -0.430 RESID 97 (E): N 119.054 119.054 117.859 1.195 RESID 97 (E): HA 4.063 4.063 3.626 0.437 RESID 97 (E): C 179.071 179.071 178.708 0.363 RESID 97 (E): CA 58.760 58.760 58.721 0.039 RESID 97 (E): CB 29.172 29.172 29.296 -0.124 RESID 97 (E): H 7.858 7.858 7.621 0.237 RESID 98 (Q): N 119.385 119.385 119.183 0.202 RESID 98 (Q): HA 3.901 3.901 3.935 -0.034 RESID 98 (Q): C 177.599 177.599 178.616 -1.017 RESID 98 (Q): CA 58.311 58.311 58.554 -0.243 RESID 98 (Q): CB 27.766 27.766 28.093 -0.327 RESID 98 (Q): H 7.747 7.747 7.436 0.311 RESID 99 (L): N 118.348 118.348 118.870 -0.522 RESID 99 (L): HA 4.019 4.019 3.833 0.186 RESID 99 (L): C 178.669 178.669 178.684 -0.015 RESID 99 (L): CA 57.430 57.430 57.852 -0.422 RESID 99 (L): CB 41.503 41.503 41.369 0.134 RESID 99 (L): H 7.891 7.891 7.336 0.555 RESID 100 (K): N 118.332 118.332 117.950 0.382 RESID 100 (K): HA 4.509 4.509 4.141 0.368 RESID 100 (K): C 180.846 180.846 179.063 1.783 RESID 100 (K): CA 59.088 59.088 58.892 0.197 RESID 100 (K): CB 32.269 32.269 32.135 0.134 RESID 100 (K): H 7.560 7.560 7.243 0.317 RESID 101 (K): N 121.944 121.944 119.042 2.902 RESID 101 (K): HA 4.072 4.072 4.034 0.038 RESID 101 (K): C 177.707 177.707 178.418 -0.711 RESID 101 (K): CA 58.871 58.871 58.600 0.271 RESID 101 (K): CB 32.095 32.095 32.214 -0.119 RESID 101 (K): H 7.959 7.959 7.373 0.586 RESID 102 (D): N 118.788 118.788 117.355 1.433 RESID 102 (D): HA 4.694 4.694 4.522 0.172 RESID 102 (D): C 176.359 176.359 177.208 -0.849 RESID 102 (D): CA 54.579 54.579 55.168 -0.589 RESID 102 (D): CB 40.574 40.574 40.971 -0.397 RESID 102 (D): H 7.893 7.893 7.784 0.109 RESID 103 (G): N 107.024 107.024 106.493 0.531 RESID 103 (G): C 174.328 174.328 174.496 -0.168 RESID 103 (G): CA 45.345 45.345 45.194 0.151 RESID 103 (G): H 7.866 7.866 7.371 0.495 RESID 104 (V): N 123.060 123.060 119.741 3.319 RESID 104 (V): HA 3.973 3.973 3.908 0.065 RESID 104 (V): C 175.023 175.023 175.318 -0.295 RESID 104 (V): CA 61.878 61.878 62.976 -1.098 RESID 104 (V): CB 32.088 32.088 32.220 -0.132 RESID 104 (V): H 7.955 7.955 7.771 0.184 RESID 105 (D): N 127.987 127.987 129.255 -1.268 RESID 105 (D): HA 4.575 4.575 4.624 -0.049 RESID 105 (D): C 173.624 173.624 174.956 -1.332 RESID 105 (D): CA 54.087 54.087 53.365 0.722 RESID 105 (D): CB 40.660 40.660 40.875 -0.215 RESID 105 (D): H 8.399 8.399 8.348 0.051 RESID 106 (V): N 125.798 125.798 124.504 1.294 RESID 106 (V): HA 4.815 4.815 4.504 0.311 RESID 106 (V): C 174.902 174.902 175.014 -0.112 RESID 106 (V): CA 60.194 60.194 61.079 -0.885 RESID 106 (V): CB 34.179 34.179 32.884 1.295 RESID 106 (V): H 7.550 7.550 7.667 -0.117 RESID 107 (R): N 128.099 128.099 131.007 -2.908 RESID 107 (R): HA 4.876 4.876 4.550 0.326 RESID 107 (R): C 173.815 173.815 175.017 -1.202 RESID 107 (R): CA 53.386 53.386 52.689 0.697 RESID 107 (R): CB 31.195 31.195 29.475 1.720 RESID 107 (R): H 9.132 9.132 8.625 0.507 RESID 108 (V): N 123.979 123.979 123.833 0.146 RESID 108 (V): HA 4.942 4.942 5.069 -0.127 RESID 108 (V): C 175.854 175.854 177.401 -1.547 RESID 108 (V): CA 60.017 60.017 60.751 -0.734 RESID 108 (V): CB 32.844 32.844 31.666 1.178 RESID 108 (V): H 8.561 8.561 8.627 -0.066 RESID 109 (T): N 120.144 120.144 118.223 1.921 RESID 109 (T): HA 4.815 4.815 4.142 0.673 RESID 109 (T): C 171.867 171.867 175.930 -4.063 RESID 109 (T): CA 59.613 59.613 63.554 -3.941 RESID 109 (T): CB 69.720 69.720 69.620 0.100 RESID 109 (T): H 8.803 8.803 8.703 0.100 RESID 110 (D): N 123.212 123.212 120.598 2.614 RESID 110 (D): HA 4.969 4.969 4.349 0.620 RESID 110 (D): C 175.739 175.739 175.807 -0.068 RESID 110 (D): CA 53.243 53.243 57.222 -3.979 RESID 110 (D): CB 41.351 41.351 39.765 1.586 RESID 110 (D): H 8.363 8.363 8.161 0.202 RESID 111 (N): N 116.298 116.298 120.446 -4.148 RESID 111 (N): HA 4.876 4.876 4.604 0.272 RESID 111 (N): C 174.756 174.756 176.764 -2.008 RESID 111 (N): CA 52.132 52.132 53.602 -1.470 RESID 111 (N): CB 40.765 40.765 38.993 1.772 RESID 111 (N): H 8.085 8.085 8.162 -0.077 RESID 112 (E): HA 3.848 3.848 4.063 -0.215 RESID 112 (E): C 177.016 177.016 177.907 -0.891 RESID 112 (E): CA 59.480 59.480 58.907 0.573 RESID 112 (E): CB 29.674 29.674 29.375 0.299 RESID 113 (D): N 121.033 121.033 120.493 0.540 RESID 113 (D): HA 4.413 4.413 4.449 -0.036 RESID 113 (D): C 178.988 178.988 177.718 1.270 RESID 113 (D): CA 57.855 57.855 56.308 1.547 RESID 113 (D): CB 40.502 40.502 41.060 -0.559 RESID 113 (D): H 8.219 8.219 8.165 0.054 RESID 114 (E): N 121.280 121.280 119.738 1.542 RESID 114 (E): HA 4.065 4.065 4.036 0.029 RESID 114 (E): C 178.776 178.776 177.993 0.783 RESID 114 (E): CA 58.714 58.714 59.121 -0.407 RESID 114 (E): CB 29.213 29.213 29.646 -0.433 RESID 114 (E): H 8.296 8.296 8.126 0.170 RESID 115 (A): N 120.924 120.924 121.875 -0.951 RESID 115 (A): HA 3.838 3.838 4.005 -0.167 RESID 115 (A): C 178.502 178.502 179.409 -0.907 RESID 115 (A): CA 55.638 55.638 55.309 0.329 RESID 115 (A): CB 18.497 18.497 17.904 0.593 RESID 115 (A): H 7.853 7.853 7.569 0.284 RESID 116 (K): N 116.616 116.616 118.410 -1.794 RESID 116 (K): HA 3.719 3.719 3.971 -0.252 RESID 116 (K): C 178.097 178.097 178.627 -0.530 RESID 116 (K): CA 60.752 60.752 59.530 1.222 RESID 116 (K): CB 32.555 32.555 32.048 0.507 RESID 116 (K): H 8.091 8.091 8.034 0.057 RESID 117 (K): N 118.990 118.990 118.387 0.603 RESID 117 (K): HA 3.911 3.911 4.020 -0.109 RESID 117 (K): C 179.186 179.186 179.512 -0.326 RESID 117 (K): CA 59.571 59.571 59.529 0.042 RESID 117 (K): CB 32.520 32.520 32.320 0.200 RESID 117 (K): H 7.742 7.742 7.404 0.338 RESID 118 (R): N 117.441 117.441 118.089 -0.648 RESID 118 (R): HA 4.140 4.140 4.050 0.090 RESID 118 (R): C 178.921 178.921 178.683 0.238 RESID 118 (R): CA 57.671 57.671 58.964 -1.293 RESID 118 (R): CB 29.661 29.661 29.997 -0.336 RESID 118 (R): H 8.468 8.468 7.995 0.473 RESID 119 (L): N 120.100 120.100 121.144 -1.044 RESID 119 (L): HA 3.960 3.960 3.894 0.066 RESID 119 (L): C 177.554 177.554 178.394 -0.840 RESID 119 (L): CA 57.881 57.881 58.244 -0.363 RESID 119 (L): CB 41.889 41.889 41.447 0.442 RESID 119 (L): H 8.322 8.322 7.916 0.406 RESID 120 (K): N 118.238 118.238 119.155 -0.917 RESID 120 (K): HA 3.822 3.822 3.857 -0.035 RESID 120 (K): C 178.703 178.703 178.729 -0.026 RESID 120 (K): CA 60.346 60.346 59.880 0.466 RESID 120 (K): CB 32.236 32.236 32.279 -0.043 RESID 120 (K): H 7.990 7.990 7.548 0.442 RESID 121 (E): HA 4.022 4.022 4.198 -0.176 RESID 121 (E): C 177.769 177.769 179.446 -1.677 RESID 121 (E): CA 58.922 58.922 59.084 -0.162 RESID 121 (E): CB 29.454 29.454 29.125 0.329 RESID 122 (L): N 119.454 119.454 120.018 -0.564 RESID 122 (L): HA 4.133 4.133 4.282 -0.149 RESID 122 (L): C 178.991 178.991 179.341 -0.350 RESID 122 (L): CA 57.326 57.326 57.455 -0.129 RESID 122 (L): CB 41.679 41.679 41.844 -0.165 RESID 122 (L): H 7.930 7.930 7.866 0.064 RESID 123 (L): N 117.862 117.862 119.622 -1.760 RESID 123 (L): HA 4.067 4.067 3.937 0.130 RESID 123 (L): C 179.178 179.178 179.536 -0.358 RESID 123 (L): CA 56.920 56.920 58.130 -1.210 RESID 123 (L): CB 41.210 41.210 41.466 -0.256 RESID 123 (L): H 8.095 8.095 7.993 0.102 RESID 124 (E): N 118.975 118.975 117.610 1.365 RESID 124 (E): HA 4.129 4.129 4.036 0.093 RESID 124 (E): C 177.777 177.777 178.197 -0.420 RESID 124 (E): CA 58.087 58.087 58.736 -0.649 RESID 124 (E): CB 29.540 29.540 29.530 0.010 RESID 124 (E): H 7.930 7.930 7.891 0.039 RESID 125 (K): N 118.933 118.933 117.389 1.544 RESID 125 (K): HA 4.337 4.337 4.269 0.068 RESID 125 (K): C 178.188 178.188 177.173 1.015 RESID 125 (K): CA 56.980 56.980 57.937 -0.957 RESID 125 (K): CB 32.608 32.608 33.681 -1.073 RESID 125 (K): H 7.729 7.729 7.500 0.229 RESID 126 (V): N 117.933 117.933 112.779 5.154 RESID 126 (V): HA 4.022 4.022 4.168 -0.146 RESID 126 (V): C 176.947 176.947 174.013 2.934 RESID 126 (V): CA 63.641 63.641 63.388 0.253 RESID 126 (V): CB 31.859 31.859 33.425 -1.565 RESID 126 (V): H 8.044 8.044 8.564 -0.520 RESID 127 (G): N 109.813 109.813 107.494 2.319 RESID 127 (G): C 174.264 174.264 172.426 1.838 RESID 127 (G): CA 45.279 45.279 45.489 -0.210 RESID 127 (G): H 8.279 8.279 8.005 0.274 RESID 128 (S): N 115.185 115.185 113.801 1.384 RESID 128 (S): HA 4.462 4.462 4.813 -0.351 RESID 128 (S): C 174.775 174.775 172.578 2.197 RESID 128 (S): CA 58.739 58.739 57.155 1.584 RESID 128 (S): CB 63.850 63.850 65.968 -2.118 RESID 128 (S): H 8.048 8.048 7.327 0.721 RESID 129 (L): N 123.060 123.060 119.394 3.666 RESID 129 (L): HA 4.298 4.298 4.746 -0.448 RESID 129 (L): C 177.313 177.313 175.768 1.545 RESID 129 (L): CA 55.158 55.158 53.512 1.646 RESID 129 (L): CB 41.837 41.837 43.474 -1.637 RESID 129 (L): H 8.147 8.147 8.221 -0.074 RESID 130 (E): N 120.088 120.088 121.908 -1.820 RESID 130 (E): HA 4.181 4.181 4.344 -0.163 RESID 130 (E): C 176.148 176.148 176.780 -0.632 RESID 130 (E): CA 56.726 56.726 57.036 -0.310 RESID 130 (E): CB 30.026 30.026 30.451 -0.425 RESID 130 (E): H 8.242 8.242 8.817 -0.575 N HA C CA CB H RESID 3 (T): ----- 0.254 -1.247 2.283 1.298 ----- RESID 4 (V): -1.083 -0.206 -1.474 -1.204 1.038 0.184 RESID 5 (V): 2.612 -0.358 -0.839 0.444 -0.335 0.026 RESID 6 (I): -1.261 0.276 -1.802 -0.023 1.724 0.270 RESID 7 (V): -0.467 0.545 -1.446 -0.925 1.696 1.147 RESID 8 (V): -4.282 -0.085 0.149 -0.695 0.071 -0.105 RESID 9 (S): -3.051 -0.004 1.411 0.361 -0.766 -0.302 RESID 10 (N): ----- 0.105 2.311 0.856 0.449 ----- RESID 11 (D): 2.661 0.050 1.211 -0.304 -1.066 0.848 RESID 12 (E): 7.012 -0.264 -0.383 0.562 -0.100 0.487 RESID 13 (R): 0.111 -0.196 0.441 1.272 -0.742 0.415 RESID 14 (I): -0.966 -0.117 0.215 -0.158 -0.920 -0.446 RESID 15 (L): -2.843 -0.258 -1.114 0.181 -0.273 -0.283 RESID 16 (E): -0.744 -0.095 0.222 -0.016 0.539 0.274 RESID 17 (E): -1.041 -0.178 0.889 0.216 -0.208 0.194 RESID 18 (L): 0.254 -0.126 -1.657 0.548 -0.742 0.472 RESID 19 (L): 2.117 -0.028 0.127 0.991 -0.567 -0.075 RESID 20 (E): -0.616 -0.082 -1.577 -0.102 -0.307 -0.166 RESID 21 (V): -1.271 -0.150 0.585 0.172 -0.524 0.203 RESID 22 (V): 2.296 -0.333 -0.722 0.546 -0.465 0.694 RESID 23 (L): 0.432 -0.154 1.532 0.001 -0.066 0.001 RESID 24 (K): -1.054 0.037 0.032 -0.929 0.179 -0.050 RESID 25 (S): -0.022 -0.016 0.074 0.625 -0.748 -0.116 RESID 26 (D): -3.220 -0.192 -1.183 -0.306 -1.600 -0.202 RESID 27 (P): ----- 0.191 0.098 -0.486 -0.078 ----- RESID 28 (N): -0.378 0.112 0.186 -0.168 1.263 0.080 RESID 29 (V): 0.795 0.034 -2.016 -1.098 -0.380 0.088 RESID 30 (K): 0.714 0.394 -1.423 -2.676 -0.877 -0.092 RESID 31 (T): 4.205 1.546 0.586 -3.628 4.957 0.085 RESID 32 (V): -4.988 0.078 -1.885 -0.224 0.834 0.048 RESID 33 (R): 0.763 0.578 -1.465 -1.444 0.263 0.176 RESID 34 (T): 2.329 -0.092 -3.504 -0.495 -3.884 0.232 RESID 35 (D): 1.332 0.222 -0.560 -0.911 0.493 -0.502 RESID 36 (D): -2.384 0.070 -0.773 -1.756 1.969 -0.195 RESID 37 (K): -1.091 -0.076 -0.962 -0.363 0.568 0.422 RESID 38 (E): 0.083 0.096 0.733 -0.387 -0.272 -0.589 RESID 39 (K): 0.477 -0.092 -0.331 -1.147 -1.512 0.182 RESID 40 (V): -1.827 -0.373 -0.785 1.290 -0.043 -0.440 RESID 41 (K): -1.338 -0.118 -0.899 0.864 0.105 0.196 RESID 42 (E): -0.759 0.042 0.919 -0.716 0.341 0.061 RESID 43 (E): -1.117 0.065 0.490 -0.222 -0.246 -0.015 RESID 44 (I): 1.415 -0.030 -0.664 0.465 -0.416 0.449 RESID 45 (E): -1.420 -0.080 -0.183 -0.003 -0.226 0.041 RESID 46 (K): -0.336 -0.131 -0.153 0.776 0.128 -0.256 RESID 47 (A): -1.012 -0.040 0.330 -0.042 -0.902 0.056 RESID 48 (R): 1.178 -0.062 1.600 1.221 -0.030 0.522 RESID 49 (K): 0.302 -0.051 -0.085 0.182 -0.173 0.065 RESID 50 (Q): 0.440 0.048 -0.789 0.196 0.206 -0.008 RESID 51 (G): 1.842 ----- 0.879 0.901 ----- 0.286 RESID 52 (R): -0.256 0.187 -0.815 -0.179 -0.215 -0.116 RESID 53 (P): ----- 0.143 -1.683 -1.027 -0.428 ----- RESID 54 (I): -5.222 0.644 -1.719 -2.184 -0.213 -0.338 RESID 55 (V): -2.558 -0.049 -1.551 -0.793 0.158 0.016 RESID 56 (I): -0.996 -0.271 -1.939 0.493 3.016 1.038 RESID 57 (F): -3.404 0.066 -1.414 -0.635 1.032 0.596 RESID 58 (I): 9.824 -0.153 -0.609 -0.242 -0.338 0.355 RESID 59 (R): 3.778 -0.342 0.585 0.414 -2.529 -0.160 RESID 60 (G): -0.123 ----- -0.147 -0.464 ----- -0.845 RESID 61 (A): -2.704 0.211 -1.745 -0.355 -0.003 -0.212 RESID 62 (Y): ----- 0.606 ----- 2.600 -0.180 ----- RESID 63 (E): ----- -0.241 -2.310 0.051 0.280 ----- RESID 64 (E): -0.076 0.759 -0.691 0.551 -0.626 1.457 RESID 65 (V): -2.119 0.187 -1.182 -0.627 0.047 0.102 RESID 66 (V): -0.502 -0.367 -0.162 0.915 0.176 0.159 RESID 67 (R): ----- -0.419 -0.615 1.012 -0.347 ----- RESID 68 (D): -0.657 -0.207 0.539 0.460 0.323 -0.211 RESID 69 (I): -0.788 -0.154 -0.698 -0.005 -0.814 0.861 RESID 70 (V): 0.249 -0.103 -0.363 -0.267 -0.009 0.076 RESID 71 (E): -1.040 0.101 0.432 -0.077 -0.696 0.112 RESID 72 (Y): -0.203 0.033 -0.931 -0.438 -0.170 0.374 RESID 73 (A): 0.298 -0.292 -0.145 -0.169 -0.154 0.707 RESID 74 (Q): -1.261 0.075 1.934 0.976 -0.282 0.725 RESID 75 (K): 3.156 -0.022 0.012 0.917 -0.300 0.267 RESID 76 (E): -0.015 -0.131 -1.299 -0.562 0.021 -0.273 RESID 77 (G): 0.701 ----- -0.490 0.332 ----- 0.353 RESID 78 (L): 0.955 0.031 -0.890 -1.033 -0.474 0.076 RESID 79 (R): -0.318 0.157 -0.031 0.611 0.154 -0.016 RESID 80 (V): 0.509 0.788 -0.039 -0.945 1.709 -0.134 RESID 81 (L): -1.272 -0.146 -0.167 0.270 -0.714 0.150 RESID 82 (V): -5.398 0.640 -0.444 -0.937 2.531 0.234 RESID 83 (I): -1.480 0.226 -1.629 -0.574 1.694 0.688 RESID 84 (K): 0.228 -0.008 -0.913 -0.882 -2.359 0.022 RESID 85 (V): -0.341 0.471 0.625 -1.193 0.355 0.713 RESID 86 (A): 1.862 -0.024 -0.626 -0.251 0.450 0.760 RESID 87 (Q): -5.460 0.046 0.767 0.006 0.776 -0.000 RESID 88 (D): ----- 0.404 ----- -1.883 1.282 ----- RESID 89 (Q): ----- 0.039 ----- 0.500 -0.508 ----- RESID 92 (L): 5.685 0.226 ----- -2.800 0.342 0.363 RESID 93 (E): ----- ----- ----- ----- 0.311 ----- RESID 94 (R): ----- -0.097 -0.100 0.401 0.102 ----- RESID 95 (F): -3.657 0.001 ----- -0.463 -1.191 0.823 RESID 96 (Y): ----- -0.183 0.644 1.879 -0.430 ----- RESID 97 (E): 1.195 0.437 0.363 0.039 -0.124 0.237 RESID 98 (Q): 0.202 -0.034 -1.017 -0.243 -0.327 0.311 RESID 99 (L): -0.522 0.186 -0.015 -0.422 0.134 0.555 RESID 100 (K): 0.382 0.368 1.783 0.197 0.134 0.317 RESID 101 (K): 2.902 0.038 -0.711 0.271 -0.119 0.586 RESID 102 (D): 1.433 0.172 -0.849 -0.589 -0.397 0.109 RESID 103 (G): 0.531 ----- -0.168 0.151 ----- 0.495 RESID 104 (V): 3.319 0.065 -0.295 -1.098 -0.132 0.184 RESID 105 (D): -1.268 -0.049 -1.332 0.722 -0.215 0.051 RESID 106 (V): 1.294 0.311 -0.112 -0.885 1.295 -0.117 RESID 107 (R): -2.908 0.326 -1.202 0.697 1.720 0.507 RESID 108 (V): 0.146 -0.127 -1.547 -0.734 1.178 -0.066 RESID 109 (T): 1.921 0.673 -4.063 -3.941 0.100 0.100 RESID 110 (D): 2.614 0.620 -0.068 -3.979 1.586 0.202 RESID 111 (N): -4.148 0.272 -2.008 -1.470 1.772 -0.077 RESID 112 (E): ----- -0.215 -0.891 0.573 0.299 ----- RESID 113 (D): 0.540 -0.036 1.270 1.547 -0.559 0.054 RESID 114 (E): 1.542 0.029 0.783 -0.407 -0.433 0.170 RESID 115 (A): -0.951 -0.167 -0.907 0.329 0.593 0.284 RESID 116 (K): -1.794 -0.252 -0.530 1.222 0.507 0.057 RESID 117 (K): 0.603 -0.109 -0.326 0.042 0.200 0.338 RESID 118 (R): -0.648 0.090 0.238 -1.293 -0.336 0.473 RESID 119 (L): -1.044 0.066 -0.840 -0.363 0.442 0.406 RESID 120 (K): -0.917 -0.035 -0.026 0.466 -0.043 0.442 RESID 121 (E): ----- -0.176 -1.677 -0.162 0.329 ----- RESID 122 (L): -0.564 -0.149 -0.350 -0.129 -0.165 0.064 RESID 123 (L): -1.760 0.130 -0.358 -1.210 -0.256 0.102 RESID 124 (E): 1.365 0.093 -0.420 -0.649 0.010 0.039 RESID 125 (K): 1.544 0.068 1.015 -0.957 -1.073 0.229 RESID 126 (V): 5.154 -0.146 2.934 0.253 -1.565 -0.520 RESID 127 (G): 2.319 ----- 1.838 -0.210 ----- 0.274 RESID 128 (S): 1.384 -0.351 2.197 1.584 -2.118 0.721 RESID 129 (L): 3.666 -0.448 1.545 1.646 -1.637 -0.074 RESID 130 (E): -1.820 -0.163 -0.632 -0.310 -0.425 -0.575 DATA CS_STAT_INFO N RMS: 2.375 ppm Count: 112 Average Difference: 0.019 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 120 Average Difference: -0.042 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 120 Average Difference: 0.342 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 126 Average Difference: 0.163 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 121 Average Difference: -0.015 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 112 Average Difference: -0.169 +/- 0.373 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.721 0.598 RESID 3 (T): HA 4.820 4.820 4.348 0.472 RESID 3 (T): C 172.374 172.374 174.064 -1.690 RESID 3 (T): CA 62.760 62.760 61.771 0.989 RESID 3 (T): CB 71.441 71.441 68.898 2.543 RESID 4 (V): N 126.881 126.881 128.074 -1.193 RESID 4 (V): HA 4.568 4.568 4.716 -0.148 RESID 4 (V): C 173.116 173.116 174.585 -1.469 RESID 4 (V): CA 60.455 60.455 61.133 -0.678 RESID 4 (V): CB 33.800 33.800 33.054 0.746 RESID 4 (V): H 9.097 9.097 8.839 0.258 RESID 5 (V): N 127.172 127.172 125.145 2.027 RESID 5 (V): HA 4.887 4.887 5.370 -0.483 RESID 5 (V): C 174.091 174.091 175.052 -0.961 RESID 5 (V): CA 60.118 60.118 59.537 0.581 RESID 5 (V): CB 32.935 32.935 32.788 0.147 RESID 5 (V): H 8.811 8.811 8.833 -0.022 RESID 6 (I): N 127.577 127.577 129.140 -1.563 RESID 6 (I): HA 4.620 4.620 4.375 0.245 RESID 6 (I): C 173.328 173.328 175.366 -2.038 RESID 6 (I): CA 59.832 59.832 59.949 -0.117 RESID 6 (I): CB 39.930 39.930 38.258 1.672 RESID 6 (I): H 9.210 9.210 8.739 0.471 RESID 7 (V): N 129.024 129.024 129.681 -0.657 RESID 7 (V): HA 4.805 4.805 4.627 0.178 RESID 7 (V): C 173.561 173.561 175.299 -1.738 RESID 7 (V): CA 60.849 60.849 61.836 -0.987 RESID 7 (V): CB 32.360 32.360 31.086 1.274 RESID 7 (V): H 9.294 9.294 8.093 1.201 RESID 8 (V): N 125.318 125.318 129.237 -3.919 RESID 8 (V): HA 5.396 5.396 5.352 0.044 RESID 8 (V): C 175.723 175.723 175.758 -0.035 RESID 8 (V): CA 59.617 59.617 60.456 -0.839 RESID 8 (V): CB 34.915 34.915 34.558 0.357 RESID 8 (V): H 8.898 8.898 8.331 0.567 RESID 9 (S): N 116.544 116.544 117.896 -1.352 RESID 9 (S): HA 4.724 4.724 4.963 -0.239 RESID 9 (S): C 174.552 174.552 173.812 0.740 RESID 9 (S): CA 57.419 57.419 57.003 0.416 RESID 9 (S): CB 64.998 64.998 67.034 -2.036 RESID 9 (S): H 7.833 7.833 8.186 -0.353 RESID 10 (N): HA 4.912 4.912 4.690 0.222 RESID 10 (N): C 176.170 176.170 174.509 1.661 RESID 10 (N): CA 54.141 54.141 54.118 0.023 RESID 10 (N): CB 38.626 38.626 39.122 -0.496 RESID 11 (D): N 120.164 120.164 119.679 0.485 RESID 11 (D): HA 4.843 4.843 4.752 0.091 RESID 11 (D): C 176.148 176.148 176.553 -0.405 RESID 11 (D): CA 52.620 52.620 52.917 -0.297 RESID 11 (D): CB 42.631 42.631 42.324 0.307 RESID 11 (D): H 8.142 8.142 7.921 0.221 RESID 12 (E): N 127.184 127.184 122.939 4.245 RESID 12 (E): HA 3.853 3.853 4.192 -0.339 RESID 12 (E): C 177.853 177.853 178.485 -0.632 RESID 12 (E): CA 59.547 59.547 59.367 0.180 RESID 12 (E): CB 29.819 29.819 29.927 -0.108 RESID 12 (E): H 9.152 9.152 8.771 0.381 RESID 13 (R): N 119.026 119.026 119.437 -0.411 RESID 13 (R): HA 4.103 4.103 4.390 -0.287 RESID 13 (R): C 179.151 179.151 178.888 0.263 RESID 13 (R): CA 58.943 58.943 58.932 0.011 RESID 13 (R): CB 28.757 28.757 30.103 -1.346 RESID 13 (R): H 8.389 8.389 7.937 0.452 RESID 14 (I): N 119.238 119.238 120.658 -1.420 RESID 14 (I): HA 3.601 3.601 3.880 -0.279 RESID 14 (I): C 177.905 177.905 177.828 0.077 RESID 14 (I): CA 64.666 64.666 63.289 1.377 RESID 14 (I): CB 36.780 36.780 37.046 -0.266 RESID 14 (I): H 7.254 7.254 7.934 -0.680 RESID 15 (L): N 117.008 117.008 119.548 -2.540 RESID 15 (L): HA 3.921 3.921 4.198 -0.277 RESID 15 (L): C 178.062 178.062 179.659 -1.597 RESID 15 (L): CA 58.411 58.411 58.094 0.317 RESID 15 (L): CB 41.169 41.169 41.517 -0.348 RESID 15 (L): H 7.412 7.412 7.641 -0.229 RESID 16 (E): N 117.637 117.637 118.860 -1.223 RESID 16 (E): HA 3.701 3.701 3.870 -0.169 RESID 16 (E): C 179.182 179.182 178.752 0.430 RESID 16 (E): CA 59.417 59.417 59.556 -0.139 RESID 16 (E): CB 29.459 29.459 29.317 0.142 RESID 16 (E): H 7.981 7.981 7.655 0.326 RESID 17 (E): N 119.759 119.759 120.070 -0.311 RESID 17 (E): HA 4.016 4.016 4.297 -0.281 RESID 17 (E): C 179.949 179.949 179.152 0.797 RESID 17 (E): CA 59.195 59.195 58.711 0.484 RESID 17 (E): CB 29.540 29.540 29.772 -0.232 RESID 17 (E): H 8.248 8.248 8.147 0.101 RESID 18 (L): N 119.764 119.764 120.087 -0.323 RESID 18 (L): HA 4.081 4.081 4.254 -0.173 RESID 18 (L): C 177.620 177.620 178.763 -1.143 RESID 18 (L): CA 57.678 57.678 57.138 0.540 RESID 18 (L): CB 41.110 41.110 41.873 -0.763 RESID 18 (L): H 8.486 8.486 8.121 0.365 RESID 19 (L): N 123.102 123.102 121.229 1.873 RESID 19 (L): HA 3.662 3.662 3.201 0.461 RESID 19 (L): C 178.343 178.343 177.870 0.473 RESID 19 (L): CA 59.236 59.236 58.269 0.967 RESID 19 (L): CB 40.651 40.651 41.263 -0.612 RESID 19 (L): H 7.870 7.870 7.852 0.018 RESID 20 (E): N 117.884 117.884 118.521 -0.637 RESID 20 (E): HA 3.904 3.904 3.938 -0.034 RESID 20 (E): C 177.707 177.707 179.097 -1.390 RESID 20 (E): CA 59.392 59.392 59.244 0.148 RESID 20 (E): CB 28.977 28.977 28.816 0.161 RESID 20 (E): H 7.497 7.497 7.745 -0.248 RESID 21 (V): N 117.709 117.709 120.650 -2.941 RESID 21 (V): HA 3.624 3.624 3.613 0.011 RESID 21 (V): C 178.523 178.523 178.244 0.279 RESID 21 (V): CA 66.197 66.197 66.128 0.069 RESID 21 (V): CB 31.147 31.147 31.796 -0.649 RESID 21 (V): H 7.514 7.514 7.168 0.346 RESID 22 (V): N 121.233 121.233 119.360 1.873 RESID 22 (V): HA 3.446 3.446 3.655 -0.209 RESID 22 (V): C 176.868 176.868 178.223 -1.355 RESID 22 (V): CA 67.013 67.013 66.498 0.515 RESID 22 (V): CB 31.314 31.314 31.825 -0.511 RESID 22 (V): H 7.863 7.863 7.455 0.408 RESID 23 (L): N 118.101 118.101 119.696 -1.595 RESID 23 (L): HA 4.065 4.065 4.132 -0.067 RESID 23 (L): C 179.701 179.701 178.139 1.562 RESID 23 (L): CA 57.296 57.296 57.743 -0.447 RESID 23 (L): CB 41.704 41.704 42.012 -0.308 RESID 23 (L): H 8.151 8.151 8.291 -0.140 RESID 24 (K): N 114.622 114.622 117.624 -3.002 RESID 24 (K): HA 4.137 4.137 4.118 0.019 RESID 24 (K): C 178.062 178.062 179.035 -0.973 RESID 24 (K): CA 57.368 57.368 58.769 -1.401 RESID 24 (K): CB 32.594 32.594 32.064 0.530 RESID 24 (K): H 7.823 7.823 8.064 -0.241 RESID 25 (S): N 115.474 115.474 116.079 -0.605 RESID 25 (S): HA 4.377 4.377 4.298 0.079 RESID 25 (S): C 174.520 174.520 174.687 -0.167 RESID 25 (S): CA 61.049 61.049 61.052 -0.003 RESID 25 (S): CB 63.777 63.777 63.935 -0.158 RESID 25 (S): H 7.798 7.798 7.834 -0.036 RESID 26 (D): N 117.424 117.424 117.876 -0.452 RESID 26 (D): HA 4.886 4.886 4.944 -0.058 RESID 26 (D): C 173.521 173.521 174.280 -0.759 RESID 26 (D): CA 52.048 52.048 52.353 -0.305 RESID 26 (D): CB 42.202 42.202 42.994 -0.792 RESID 26 (D): H 7.990 7.990 7.806 0.184 RESID 27 (P): HA 4.645 4.645 4.635 0.010 RESID 27 (P): C 177.016 177.016 176.787 0.229 RESID 27 (P): CA 63.601 63.601 64.123 -0.522 RESID 27 (P): CB 32.173 32.173 32.434 -0.261 RESID 28 (N): N 115.839 115.839 116.783 -0.944 RESID 28 (N): HA 4.692 4.692 4.722 -0.030 RESID 28 (N): C 175.701 175.701 175.640 0.061 RESID 28 (N): CA 53.472 53.472 53.130 0.342 RESID 28 (N): CB 39.213 39.213 39.389 -0.176 RESID 28 (N): H 8.608 8.608 7.965 0.643 RESID 29 (V): N 120.770 120.770 121.325 -0.555 RESID 29 (V): HA 3.815 3.815 3.775 0.040 RESID 29 (V): C 175.023 175.023 175.738 -0.715 RESID 29 (V): CA 62.552 62.552 63.715 -1.163 RESID 29 (V): CB 32.147 32.147 32.368 -0.221 RESID 29 (V): H 7.428 7.428 7.743 -0.315 RESID 30 (K): N 127.345 127.345 129.184 -1.839 RESID 30 (K): HA 4.479 4.479 4.329 0.150 RESID 30 (K): C 174.777 174.777 175.622 -0.845 RESID 30 (K): CA 55.204 55.204 54.962 0.242 RESID 30 (K): CB 31.949 31.949 31.050 0.899 RESID 30 (K): H 8.457 8.457 8.522 -0.065 RESID 31 (T): N 113.552 113.552 118.320 -4.768 RESID 31 (T): HA 5.723 5.723 4.773 0.950 RESID 31 (T): C 174.593 174.593 174.653 -0.060 RESID 31 (T): CA 59.030 59.030 61.581 -2.551 RESID 31 (T): CB 72.206 72.206 68.849 3.357 RESID 31 (T): H 8.164 8.164 8.050 0.114 RESID 32 (V): N 119.206 119.206 127.875 -8.669 RESID 32 (V): HA 4.405 4.405 4.357 0.048 RESID 32 (V): C 172.663 172.663 174.437 -1.774 RESID 32 (V): CA 61.072 61.072 61.900 -0.828 RESID 32 (V): CB 35.051 35.051 34.662 0.389 RESID 32 (V): H 8.615 8.615 8.875 -0.260 RESID 33 (R): N 130.278 130.278 129.673 0.605 RESID 33 (R): HA 5.331 5.331 5.044 0.287 RESID 33 (R): C 173.836 173.836 175.661 -1.825 RESID 33 (R): CA 54.150 54.150 55.629 -1.479 RESID 33 (R): CB 30.028 30.028 30.756 -0.728 RESID 33 (R): H 8.996 8.996 8.757 0.239 RESID 34 (T): N 121.695 121.695 121.595 0.100 RESID 34 (T): HA 4.483 4.483 4.564 -0.081 RESID 34 (T): C 169.769 169.769 173.687 -3.918 RESID 34 (T): CA 60.814 60.814 61.560 -0.747 RESID 34 (T): CB 67.402 67.402 71.016 -3.614 RESID 34 (T): H 8.126 8.126 8.171 -0.045 RESID 35 (D): N 122.198 122.198 123.463 -1.265 RESID 35 (D): HA 4.824 4.824 4.124 0.700 RESID 35 (D): C 174.790 174.790 175.573 -0.783 RESID 35 (D): CA 53.386 53.386 54.587 -1.202 RESID 35 (D): CB 41.848 41.848 40.649 1.199 RESID 35 (D): H 7.983 7.983 8.383 -0.400 RESID 36 (D): N 121.091 121.091 122.325 -1.234 RESID 36 (D): HA 4.593 4.593 4.399 0.194 RESID 36 (D): C 176.189 176.189 176.615 -0.426 RESID 36 (D): CA 53.055 53.055 54.863 -1.808 RESID 36 (D): CB 42.159 42.159 40.063 2.096 RESID 36 (D): H 8.157 8.157 8.180 -0.023 RESID 37 (K): N 125.839 125.839 126.413 -0.574 RESID 37 (K): HA 3.722 3.722 3.889 -0.167 RESID 37 (K): C 176.870 176.870 177.853 -0.983 RESID 37 (K): CA 59.404 59.404 59.014 0.390 RESID 37 (K): CB 32.394 32.394 31.993 0.401 RESID 37 (K): H 8.843 8.843 8.400 0.443 RESID 38 (E): N 118.369 118.369 118.732 -0.363 RESID 38 (E): HA 4.007 4.007 3.984 0.023 RESID 38 (E): C 179.502 179.502 178.517 0.985 RESID 38 (E): CA 58.670 58.670 58.864 -0.195 RESID 38 (E): CB 28.474 28.474 28.419 0.055 RESID 38 (E): H 8.182 8.182 8.834 -0.652 RESID 39 (K): N 121.722 121.722 120.669 1.053 RESID 39 (K): HA 4.165 4.165 4.326 -0.161 RESID 39 (K): C 178.500 178.500 178.764 -0.264 RESID 39 (K): CA 57.736 57.736 58.692 -0.956 RESID 39 (K): CB 31.138 31.138 32.212 -1.074 RESID 39 (K): H 7.524 7.524 7.833 -0.309 RESID 40 (V): N 117.199 117.199 119.187 -1.988 RESID 40 (V): HA 3.228 3.228 3.557 -0.329 RESID 40 (V): C 177.362 177.362 177.879 -0.517 RESID 40 (V): CA 67.642 67.642 66.657 0.985 RESID 40 (V): CB 30.903 30.903 31.417 -0.514 RESID 40 (V): H 7.883 7.883 7.904 -0.021 RESID 41 (K): N 117.677 117.677 118.409 -0.732 RESID 41 (K): HA 3.442 3.442 3.905 -0.463 RESID 41 (K): C 177.686 177.686 178.780 -1.094 RESID 41 (K): CA 60.809 60.809 59.615 1.194 RESID 41 (K): CB 31.615 31.615 31.517 0.098 RESID 41 (K): H 7.567 7.567 7.508 0.059 RESID 42 (E): N 118.369 118.369 119.344 -0.975 RESID 42 (E): HA 4.007 4.007 4.045 -0.038 RESID 42 (E): C 179.725 179.725 178.944 0.781 RESID 42 (E): CA 59.069 59.069 59.401 -0.332 RESID 42 (E): CB 29.539 29.539 29.473 0.066 RESID 42 (E): H 7.634 7.634 7.536 0.098 RESID 43 (E): N 117.906 117.906 118.990 -1.084 RESID 43 (E): HA 4.183 4.183 4.188 -0.005 RESID 43 (E): C 179.757 179.757 179.098 0.659 RESID 43 (E): CA 58.366 58.366 58.198 0.168 RESID 43 (E): CB 28.841 28.841 29.188 -0.347 RESID 43 (E): H 8.162 8.162 8.188 -0.026 RESID 44 (I): N 122.291 122.291 121.695 0.596 RESID 44 (I): HA 3.612 3.612 3.603 0.009 RESID 44 (I): C 177.101 177.101 177.524 -0.423 RESID 44 (I): CA 66.355 66.355 66.055 0.300 RESID 44 (I): CB 37.460 37.460 37.947 -0.487 RESID 44 (I): H 8.742 8.742 8.172 0.570 RESID 45 (E): N 119.892 119.892 119.728 0.164 RESID 45 (E): HA 4.058 4.058 4.059 -0.001 RESID 45 (E): C 178.991 178.991 179.434 -0.443 RESID 45 (E): CA 59.665 59.665 59.723 -0.058 RESID 45 (E): CB 29.161 29.161 29.253 -0.092 RESID 45 (E): H 8.171 8.171 7.820 0.351 RESID 46 (K): N 118.064 118.064 118.476 -0.412 RESID 46 (K): HA 3.982 3.982 4.068 -0.086 RESID 46 (K): C 178.837 178.837 178.876 -0.039 RESID 46 (K): CA 59.741 59.741 58.684 1.057 RESID 46 (K): CB 32.443 32.443 31.850 0.593 RESID 46 (K): H 7.785 7.785 7.623 0.162 RESID 47 (A): N 121.817 121.817 122.071 -0.254 RESID 47 (A): HA 4.031 4.031 4.033 -0.002 RESID 47 (A): C 179.859 179.859 179.703 0.156 RESID 47 (A): CA 55.295 55.295 55.309 -0.014 RESID 47 (A): CB 17.656 17.656 18.584 -0.928 RESID 47 (A): H 8.123 8.123 8.073 0.050 RESID 48 (R): N 119.080 119.080 118.429 0.651 RESID 48 (R): HA 4.089 4.089 4.127 -0.038 RESID 48 (R): C 180.155 180.155 178.384 1.771 RESID 48 (R): CA 59.197 59.197 58.360 0.837 RESID 48 (R): CB 29.510 29.510 29.413 0.097 RESID 48 (R): H 8.768 8.768 8.168 0.600 RESID 49 (K): N 119.951 119.951 118.320 1.631 RESID 49 (K): HA 4.039 4.039 4.177 -0.138 RESID 49 (K): C 178.288 178.288 178.050 0.238 RESID 49 (K): CA 58.837 58.837 58.015 0.822 RESID 49 (K): CB 32.143 32.143 32.370 -0.227 RESID 49 (K): H 8.037 8.037 7.623 0.414 RESID 50 (Q): N 115.284 115.284 116.103 -0.819 RESID 50 (Q): HA 4.342 4.342 4.469 -0.127 RESID 50 (Q): C 176.180 176.180 176.065 0.115 RESID 50 (Q): CA 55.741 55.741 54.921 0.820 RESID 50 (Q): CB 29.565 29.565 29.370 0.195 RESID 50 (Q): H 7.740 7.740 7.904 -0.164 RESID 51 (G): N 109.725 109.725 108.071 1.654 RESID 51 (G): C 174.552 174.552 174.037 0.515 RESID 51 (G): CA 46.363 46.363 45.696 0.667 RESID 51 (G): H 8.027 8.027 7.424 0.603 RESID 52 (R): N 119.064 119.064 119.315 -0.251 RESID 52 (R): HA 4.897 4.897 4.746 0.151 RESID 52 (R): C 173.123 173.123 173.610 -0.487 RESID 52 (R): CA 52.247 52.247 52.684 -0.438 RESID 52 (R): CB 32.366 32.366 32.315 0.051 RESID 52 (R): H 7.969 7.969 8.132 -0.163 RESID 53 (P): HA 4.855 4.855 4.632 0.223 RESID 53 (P): C 174.069 174.069 175.579 -1.510 RESID 53 (P): CA 61.818 61.818 62.653 -0.835 RESID 53 (P): CB 32.060 32.060 32.514 -0.454 RESID 54 (I): N 116.301 116.301 122.488 -6.187 RESID 54 (I): HA 5.238 5.238 4.872 0.366 RESID 54 (I): C 171.709 171.709 173.721 -2.012 RESID 54 (I): CA 57.774 57.774 59.239 -1.465 RESID 54 (I): CB 41.558 41.558 41.632 -0.074 RESID 54 (I): H 7.920 7.920 7.797 0.123 RESID 55 (V): N 126.302 126.302 129.601 -3.299 RESID 55 (V): HA 4.924 4.924 5.082 -0.158 RESID 55 (V): C 173.624 173.624 174.851 -1.227 RESID 55 (V): CA 59.795 59.795 60.589 -0.794 RESID 55 (V): CB 32.828 32.828 32.828 -0.000 RESID 55 (V): H 8.652 8.652 8.930 -0.278 RESID 56 (I): N 127.503 127.503 128.344 -0.841 RESID 56 (I): HA 4.664 4.664 5.022 -0.358 RESID 56 (I): C 173.479 173.479 175.473 -1.994 RESID 56 (I): CA 59.007 59.007 58.411 0.596 RESID 56 (I): CB 40.285 40.285 37.539 2.746 RESID 56 (I): H 9.124 9.124 8.120 1.004 RESID 57 (F): N 125.302 125.302 128.704 -3.402 RESID 57 (F): HA 5.216 5.216 5.387 -0.171 RESID 57 (F): C 174.536 174.536 176.047 -1.511 RESID 57 (F): CA 56.961 56.961 57.364 -0.403 RESID 57 (F): CB 40.429 40.429 39.248 1.181 RESID 57 (F): H 8.971 8.971 8.646 0.325 RESID 58 (I): N 126.472 126.472 119.088 7.384 RESID 58 (I): HA 4.515 4.515 4.904 -0.389 RESID 58 (I): C 173.391 173.391 173.749 -0.358 RESID 58 (I): CA 59.090 59.090 59.226 -0.136 RESID 58 (I): CB 41.742 41.742 42.759 -1.017 RESID 58 (I): H 9.248 9.248 8.825 0.423 RESID 59 (R): N 124.681 124.681 121.188 3.493 RESID 59 (R): HA 4.929 4.929 5.437 -0.508 RESID 59 (R): C 178.521 178.521 177.142 1.379 RESID 59 (R): CA 55.742 55.742 54.544 1.198 RESID 59 (R): CB 30.918 30.918 33.675 -2.757 RESID 59 (R): H 8.587 8.587 8.918 -0.331 RESID 60 (G): N 108.848 108.848 116.552 -7.704 RESID 60 (G): C 174.775 174.775 174.652 0.123 RESID 60 (G): CA 46.967 46.967 47.225 -0.258 RESID 60 (G): H 7.732 7.732 8.610 -0.878 RESID 61 (A): N 120.877 120.877 126.407 -5.530 RESID 61 (A): HA 4.144 4.144 4.165 -0.021 RESID 61 (A): C 177.769 177.769 179.324 -1.555 RESID 61 (A): CA 53.449 53.449 53.739 -0.290 RESID 61 (A): CB 18.371 18.371 18.469 -0.098 RESID 61 (A): H 7.852 7.852 7.635 0.217 RESID 62 (Y): HA 4.800 4.800 4.374 0.426 RESID 62 (Y): CA 63.039 63.039 57.816 5.223 RESID 62 (Y): CB 37.440 37.440 37.666 -0.226 RESID 63 (E): HA 3.685 3.685 3.967 -0.282 RESID 63 (E): C 176.251 176.251 178.132 -1.881 RESID 63 (E): CA 59.258 59.258 59.733 -0.476 RESID 63 (E): CB 29.412 29.412 28.925 0.487 RESID 64 (E): N 119.209 119.209 118.436 0.773 RESID 64 (E): HA 3.901 3.901 3.121 0.780 RESID 64 (E): C 178.251 178.251 178.693 -0.442 RESID 64 (E): CA 59.212 59.212 58.269 0.943 RESID 64 (E): CB 28.645 28.645 28.228 0.417 RESID 64 (E): H 8.878 8.878 8.026 0.852 RESID 65 (V): N 116.728 116.728 120.034 -3.306 RESID 65 (V): HA 3.982 3.982 3.697 0.285 RESID 65 (V): C 176.915 176.915 177.566 -0.651 RESID 65 (V): CA 64.609 64.609 65.564 -0.955 RESID 65 (V): CB 31.895 31.895 31.494 0.401 RESID 65 (V): H 7.652 7.652 7.535 0.117 RESID 66 (V): N 119.462 119.462 119.496 -0.034 RESID 66 (V): HA 3.314 3.314 3.612 -0.298 RESID 66 (V): C 177.142 177.142 177.686 -0.544 RESID 66 (V): CA 67.335 67.335 66.609 0.726 RESID 66 (V): CB 31.430 31.430 31.461 -0.031 RESID 66 (V): H 7.896 7.896 7.681 0.215 RESID 67 (R): HA 3.628 3.628 4.045 -0.417 RESID 67 (R): C 177.841 177.841 178.166 -0.325 RESID 67 (R): CA 60.052 60.052 59.377 0.675 RESID 67 (R): CB 29.393 29.393 29.996 -0.603 RESID 68 (D): N 118.316 118.316 120.068 -1.752 RESID 68 (D): HA 4.361 4.361 4.547 -0.186 RESID 68 (D): C 178.945 178.945 178.442 0.503 RESID 68 (D): CA 57.311 57.311 56.929 0.382 RESID 68 (D): CB 41.514 41.514 40.829 0.685 RESID 68 (D): H 7.625 7.625 7.808 -0.183 RESID 69 (I): N 119.231 119.231 120.418 -1.187 RESID 69 (I): HA 3.630 3.630 3.730 -0.100 RESID 69 (I): C 177.138 177.138 177.854 -0.716 RESID 69 (I): CA 64.540 64.540 65.220 -0.680 RESID 69 (I): CB 37.050 37.050 37.985 -0.935 RESID 69 (I): H 8.113 8.113 7.843 0.270 RESID 70 (V): N 120.164 120.164 120.134 0.030 RESID 70 (V): HA 3.417 3.417 3.501 -0.084 RESID 70 (V): C 177.079 177.079 177.588 -0.509 RESID 70 (V): CA 67.274 67.274 67.588 -0.314 RESID 70 (V): CB 31.258 31.258 31.236 0.022 RESID 70 (V): H 8.478 8.478 8.055 0.423 RESID 71 (E): N 118.293 118.293 119.779 -1.486 RESID 71 (E): HA 4.054 4.054 3.911 0.143 RESID 71 (E): C 179.009 179.009 178.623 0.386 RESID 71 (E): CA 59.416 59.416 59.658 -0.242 RESID 71 (E): CB 28.822 28.822 29.537 -0.715 RESID 71 (E): H 8.152 8.152 7.743 0.409 RESID 72 (Y): N 120.091 120.091 120.273 -0.182 RESID 72 (Y): HA 4.162 4.162 4.121 0.041 RESID 72 (Y): C 176.404 176.404 177.384 -0.980 RESID 72 (Y): CA 61.132 61.132 61.304 -0.172 RESID 72 (Y): CB 38.137 38.137 38.451 -0.314 RESID 72 (Y): H 7.959 7.959 7.552 0.407 RESID 73 (A): N 120.133 120.133 120.652 -0.519 RESID 73 (A): HA 3.630 3.630 3.859 -0.229 RESID 73 (A): C 179.182 179.182 179.550 -0.368 RESID 73 (A): CA 55.112 55.112 55.138 -0.026 RESID 73 (A): CB 18.191 18.191 18.300 -0.109 RESID 73 (A): H 8.604 8.604 8.241 0.363 RESID 74 (Q): N 115.553 115.553 116.974 -1.421 RESID 74 (Q): HA 4.138 4.138 4.004 0.134 RESID 74 (Q): C 180.595 180.595 178.617 1.978 RESID 74 (Q): CA 59.095 59.095 58.327 0.768 RESID 74 (Q): CB 28.575 28.575 28.753 -0.178 RESID 74 (Q): H 8.619 8.619 8.183 0.436 RESID 75 (K): N 122.396 122.396 118.686 3.710 RESID 75 (K): HA 4.028 4.028 4.081 -0.053 RESID 75 (K): C 178.521 178.521 178.354 0.167 RESID 75 (K): CA 59.058 59.058 57.926 1.132 RESID 75 (K): CB 31.599 31.599 31.805 -0.206 RESID 75 (K): H 8.123 8.123 7.480 0.643 RESID 76 (E): N 116.294 116.294 116.251 0.043 RESID 76 (E): HA 4.099 4.099 4.287 -0.188 RESID 76 (E): C 175.957 175.957 176.554 -0.597 RESID 76 (E): CA 55.605 55.605 55.732 -0.127 RESID 76 (E): CB 29.824 29.824 29.749 0.075 RESID 76 (E): H 7.450 7.450 7.505 -0.055 RESID 77 (G): N 107.446 107.446 107.923 -0.477 RESID 77 (G): C 174.520 174.520 174.472 0.048 RESID 77 (G): CA 45.807 45.807 45.764 0.043 RESID 77 (G): H 7.763 7.763 7.221 0.542 RESID 78 (L): N 120.179 120.179 119.193 0.986 RESID 78 (L): HA 4.388 4.388 4.452 -0.064 RESID 78 (L): C 175.914 175.914 175.824 0.090 RESID 78 (L): CA 53.472 53.472 53.693 -0.221 RESID 78 (L): CB 41.889 41.889 43.201 -1.312 RESID 78 (L): H 7.930 7.930 7.978 -0.048 RESID 79 (R): N 122.207 122.207 121.317 0.890 RESID 79 (R): HA 4.397 4.397 4.648 -0.251 RESID 79 (R): C 174.960 174.960 173.955 1.005 RESID 79 (R): CA 55.648 55.648 54.997 0.651 RESID 79 (R): CB 30.476 30.476 32.616 -2.140 RESID 79 (R): H 8.241 8.241 8.402 -0.161 RESID 80 (V): N 123.333 123.333 126.688 -3.355 RESID 80 (V): HA 5.295 5.295 4.425 0.870 RESID 80 (V): C 174.048 174.048 173.646 0.402 RESID 80 (V): CA 60.041 60.041 61.626 -1.585 RESID 80 (V): CB 34.305 34.305 33.154 1.151 RESID 80 (V): H 8.359 8.359 8.573 -0.214 RESID 81 (L): N 128.719 128.719 129.824 -1.105 RESID 81 (L): HA 5.104 5.104 5.330 -0.226 RESID 81 (L): C 174.484 174.484 174.405 0.079 RESID 81 (L): CA 54.120 54.120 53.838 0.282 RESID 81 (L): CB 44.955 44.955 45.862 -0.907 RESID 81 (L): H 8.650 8.650 8.788 -0.138 RESID 82 (V): N 122.487 122.487 128.100 -5.613 RESID 82 (V): HA 5.097 5.097 4.566 0.531 RESID 82 (V): C 174.525 174.525 174.012 0.513 RESID 82 (V): CA 60.285 60.285 60.546 -0.261 RESID 82 (V): CB 34.789 34.789 33.068 1.721 RESID 82 (V): H 8.781 8.781 8.244 0.537 RESID 83 (I): N 128.082 128.082 130.482 -2.400 RESID 83 (I): HA 4.930 4.930 4.847 0.083 RESID 83 (I): C 172.925 172.925 174.543 -1.618 RESID 83 (I): CA 59.941 59.941 60.354 -0.413 RESID 83 (I): CB 40.186 40.186 37.576 2.610 RESID 83 (I): H 9.527 9.527 8.457 1.070 RESID 84 (K): N 128.493 128.493 126.268 2.225 RESID 84 (K): HA 5.048 5.048 5.402 -0.354 RESID 84 (K): C 174.027 174.027 175.379 -1.352 RESID 84 (K): CA 53.253 53.253 53.932 -0.679 RESID 84 (K): CB 34.652 34.652 36.671 -2.019 RESID 84 (K): H 8.721 8.721 8.965 -0.244 RESID 85 (V): N 126.729 126.729 122.768 3.961 RESID 85 (V): HA 4.736 4.736 4.155 0.581 RESID 85 (V): C 175.935 175.935 176.014 -0.079 RESID 85 (V): CA 60.200 60.200 61.871 -1.671 RESID 85 (V): CB 30.847 30.847 31.791 -0.944 RESID 85 (V): H 8.643 8.643 7.989 0.654 RESID 86 (A): N 132.930 132.930 131.654 1.276 RESID 86 (A): HA 4.430 4.430 4.249 0.181 RESID 86 (A): C 175.635 175.635 177.189 -1.554 RESID 86 (A): CA 51.504 51.504 52.202 -0.698 RESID 86 (A): CB 20.821 20.821 17.982 2.839 RESID 86 (A): H 8.835 8.835 8.730 0.105 RESID 87 (Q): N 118.719 118.719 123.965 -5.246 RESID 87 (Q): HA 4.469 4.469 4.144 0.325 RESID 87 (Q): C 175.949 175.949 177.011 -1.062 RESID 87 (Q): CA 55.260 55.260 57.688 -2.428 RESID 87 (Q): CB 30.432 30.432 28.863 1.569 RESID 87 (Q): H 8.570 8.570 8.239 0.331 RESID 88 (D): HA 4.480 4.480 4.479 0.001 RESID 88 (D): CA 55.454 55.454 55.711 -0.257 RESID 88 (D): CB 41.204 41.204 40.907 0.297 RESID 89 (Q): HA 4.047 4.047 3.736 0.311 RESID 89 (Q): CA 56.687 56.687 58.449 -1.762 RESID 89 (Q): CB 27.850 27.850 26.746 1.104 RESID 92 (L): N 125.291 125.291 119.030 6.261 RESID 92 (L): HA 4.201 4.201 4.133 0.068 RESID 92 (L): CA 55.057 55.057 57.117 -2.060 RESID 92 (L): CB 42.046 42.046 41.769 0.277 RESID 92 (L): H 8.277 8.277 7.448 0.829 RESID 93 (E): CB 29.756 29.756 28.870 0.886 RESID 94 (R): HA 4.049 4.049 4.147 -0.098 RESID 94 (R): C 178.544 178.544 178.259 0.285 RESID 94 (R): CA 58.607 58.607 58.798 -0.192 RESID 94 (R): CB 29.614 29.614 29.782 -0.168 RESID 95 (F): N 117.407 117.407 118.915 -1.508 RESID 95 (F): HA 4.375 4.375 4.373 0.002 RESID 95 (F): CA 60.231 60.231 60.304 -0.073 RESID 95 (F): CB 37.942 37.942 39.429 -1.487 RESID 95 (F): H 8.419 8.419 7.687 0.732 RESID 96 (Y): HA 3.808 3.808 3.946 -0.138 RESID 96 (Y): C 177.728 177.728 177.339 0.389 RESID 96 (Y): CA 63.156 63.156 61.571 1.585 RESID 96 (Y): CB 37.700 37.700 38.447 -0.747 RESID 97 (E): N 119.054 119.054 117.527 1.527 RESID 97 (E): HA 4.063 4.063 3.606 0.457 RESID 97 (E): C 179.071 179.071 178.481 0.590 RESID 97 (E): CA 58.760 58.760 58.698 0.062 RESID 97 (E): CB 29.172 29.172 29.391 -0.219 RESID 97 (E): H 7.858 7.858 7.962 -0.104 RESID 98 (Q): N 119.385 119.385 119.818 -0.433 RESID 98 (Q): HA 3.901 3.901 3.957 -0.056 RESID 98 (Q): C 177.599 177.599 178.325 -0.726 RESID 98 (Q): CA 58.311 58.311 58.409 -0.098 RESID 98 (Q): CB 27.766 27.766 27.916 -0.150 RESID 98 (Q): H 7.747 7.747 7.413 0.334 RESID 99 (L): N 118.348 118.348 118.043 0.305 RESID 99 (L): HA 4.019 4.019 3.882 0.137 RESID 99 (L): C 178.669 178.669 179.074 -0.405 RESID 99 (L): CA 57.430 57.430 58.283 -0.853 RESID 99 (L): CB 41.503 41.503 41.362 0.141 RESID 99 (L): H 7.891 7.891 7.347 0.544 RESID 100 (K): N 118.332 118.332 118.648 -0.316 RESID 100 (K): HA 4.509 4.509 4.110 0.399 RESID 100 (K): C 180.846 180.846 179.167 1.679 RESID 100 (K): CA 59.088 59.088 58.926 0.162 RESID 100 (K): CB 32.269 32.269 31.995 0.274 RESID 100 (K): H 7.560 7.560 7.252 0.308 RESID 101 (K): N 121.944 121.944 119.109 2.835 RESID 101 (K): HA 4.072 4.072 4.053 0.019 RESID 101 (K): C 177.707 177.707 178.332 -0.625 RESID 101 (K): CA 58.871 58.871 58.656 0.215 RESID 101 (K): CB 32.095 32.095 32.330 -0.235 RESID 101 (K): H 7.959 7.959 7.583 0.376 RESID 102 (D): N 118.788 118.788 116.746 2.042 RESID 102 (D): HA 4.694 4.694 4.526 0.168 RESID 102 (D): C 176.359 176.359 176.905 -0.546 RESID 102 (D): CA 54.579 54.579 55.215 -0.636 RESID 102 (D): CB 40.574 40.574 41.537 -0.963 RESID 102 (D): H 7.893 7.893 7.636 0.257 RESID 103 (G): N 107.024 107.024 108.464 -1.440 RESID 103 (G): C 174.328 174.328 173.047 1.281 RESID 103 (G): CA 45.345 45.345 44.998 0.346 RESID 103 (G): H 7.866 7.866 7.814 0.052 RESID 104 (V): N 123.060 123.060 118.492 4.568 RESID 104 (V): HA 3.973 3.973 4.248 -0.275 RESID 104 (V): C 175.023 175.023 174.124 0.899 RESID 104 (V): CA 61.878 61.878 60.916 0.961 RESID 104 (V): CB 32.088 32.088 34.608 -2.521 RESID 104 (V): H 7.955 7.955 7.569 0.386 RESID 105 (D): N 127.987 127.987 126.676 1.311 RESID 105 (D): HA 4.575 4.575 4.751 -0.176 RESID 105 (D): C 173.624 173.624 174.627 -1.003 RESID 105 (D): CA 54.087 54.087 53.913 0.174 RESID 105 (D): CB 40.660 40.660 42.999 -2.339 RESID 105 (D): H 8.399 8.399 8.138 0.261 RESID 106 (V): N 125.798 125.798 117.734 8.064 RESID 106 (V): HA 4.815 4.815 4.851 -0.036 RESID 106 (V): C 174.902 174.902 174.640 0.262 RESID 106 (V): CA 60.194 60.194 60.021 0.173 RESID 106 (V): CB 34.179 34.179 35.271 -1.092 RESID 106 (V): H 7.550 7.550 7.944 -0.394 RESID 107 (R): N 128.099 128.099 125.813 2.286 RESID 107 (R): HA 4.876 4.876 4.793 0.083 RESID 107 (R): C 173.815 173.815 174.725 -0.910 RESID 107 (R): CA 53.386 53.386 54.786 -1.400 RESID 107 (R): CB 31.195 31.195 32.087 -0.892 RESID 107 (R): H 9.132 9.132 8.806 0.326 RESID 108 (V): N 123.979 123.979 123.164 0.815 RESID 108 (V): HA 4.942 4.942 5.471 -0.529 RESID 108 (V): C 175.854 175.854 176.404 -0.550 RESID 108 (V): CA 60.017 60.017 59.250 0.767 RESID 108 (V): CB 32.844 32.844 33.340 -0.496 RESID 108 (V): H 8.561 8.561 8.576 -0.015 RESID 109 (T): N 120.144 120.144 115.406 4.738 RESID 109 (T): HA 4.815 4.815 4.505 0.310 RESID 109 (T): C 171.867 171.867 175.123 -3.256 RESID 109 (T): CA 59.613 59.613 61.868 -2.255 RESID 109 (T): CB 69.720 69.720 70.076 -0.356 RESID 109 (T): H 8.803 8.803 8.175 0.628 RESID 110 (D): N 123.212 123.212 117.763 5.449 RESID 110 (D): HA 4.969 4.969 4.311 0.658 RESID 110 (D): C 175.739 175.739 174.656 1.083 RESID 110 (D): CA 53.243 53.243 55.525 -2.282 RESID 110 (D): CB 41.351 41.351 38.706 2.645 RESID 110 (D): H 8.363 8.363 8.676 -0.313 RESID 111 (N): N 116.298 116.298 115.745 0.553 RESID 111 (N): HA 4.876 4.876 4.865 0.011 RESID 111 (N): C 174.756 174.756 174.649 0.107 RESID 111 (N): CA 52.132 52.132 52.097 0.035 RESID 111 (N): CB 40.765 40.765 42.041 -1.276 RESID 111 (N): H 8.085 8.085 7.380 0.705 RESID 112 (E): HA 3.848 3.848 4.036 -0.188 RESID 112 (E): C 177.016 177.016 177.862 -0.846 RESID 112 (E): CA 59.480 59.480 60.264 -0.784 RESID 112 (E): CB 29.674 29.674 29.729 -0.055 RESID 113 (D): N 121.033 121.033 118.930 2.103 RESID 113 (D): HA 4.413 4.413 4.420 -0.007 RESID 113 (D): C 178.988 178.988 178.172 0.816 RESID 113 (D): CA 57.855 57.855 57.878 -0.023 RESID 113 (D): CB 40.502 40.502 40.057 0.445 RESID 113 (D): H 8.219 8.219 8.745 -0.526 RESID 114 (E): N 121.280 121.280 119.568 1.712 RESID 114 (E): HA 4.065 4.065 4.169 -0.104 RESID 114 (E): C 178.776 178.776 178.410 0.366 RESID 114 (E): CA 58.714 58.714 58.765 -0.051 RESID 114 (E): CB 29.213 29.213 29.088 0.125 RESID 114 (E): H 8.296 8.296 8.738 -0.442 RESID 115 (A): N 120.924 120.924 122.698 -1.774 RESID 115 (A): HA 3.838 3.838 4.126 -0.288 RESID 115 (A): C 178.502 178.502 179.258 -0.756 RESID 115 (A): CA 55.638 55.638 55.121 0.517 RESID 115 (A): CB 18.497 18.497 18.358 0.139 RESID 115 (A): H 7.853 7.853 7.600 0.253 RESID 116 (K): N 116.616 116.616 119.522 -2.906 RESID 116 (K): HA 3.719 3.719 3.887 -0.168 RESID 116 (K): C 178.097 178.097 178.470 -0.373 RESID 116 (K): CA 60.752 60.752 59.946 0.806 RESID 116 (K): CB 32.555 32.555 32.225 0.330 RESID 116 (K): H 8.091 8.091 7.948 0.143 RESID 117 (K): N 118.990 118.990 118.212 0.778 RESID 117 (K): HA 3.911 3.911 4.070 -0.159 RESID 117 (K): C 179.186 179.186 179.026 0.160 RESID 117 (K): CA 59.571 59.571 59.148 0.423 RESID 117 (K): CB 32.520 32.520 32.321 0.199 RESID 117 (K): H 7.742 7.742 7.969 -0.227 RESID 118 (R): N 117.441 117.441 119.663 -2.222 RESID 118 (R): HA 4.140 4.140 4.191 -0.051 RESID 118 (R): C 178.921 178.921 178.855 0.066 RESID 118 (R): CA 57.671 57.671 58.836 -1.165 RESID 118 (R): CB 29.661 29.661 30.121 -0.460 RESID 118 (R): H 8.468 8.468 7.761 0.707 RESID 119 (L): N 120.100 120.100 120.936 -0.836 RESID 119 (L): HA 3.960 3.960 3.927 0.033 RESID 119 (L): C 177.554 177.554 178.427 -0.873 RESID 119 (L): CA 57.881 57.881 58.091 -0.210 RESID 119 (L): CB 41.889 41.889 41.690 0.200 RESID 119 (L): H 8.322 8.322 8.405 -0.083 RESID 120 (K): N 118.238 118.238 118.979 -0.741 RESID 120 (K): HA 3.822 3.822 3.877 -0.055 RESID 120 (K): C 178.703 178.703 178.824 -0.121 RESID 120 (K): CA 60.346 60.346 59.825 0.521 RESID 120 (K): CB 32.236 32.236 32.206 0.030 RESID 120 (K): H 7.990 7.990 7.569 0.421 RESID 121 (E): HA 4.022 4.022 4.097 -0.075 RESID 121 (E): C 177.769 177.769 179.307 -1.538 RESID 121 (E): CA 58.922 58.922 59.044 -0.122 RESID 121 (E): CB 29.454 29.454 29.663 -0.209 RESID 122 (L): N 119.454 119.454 119.559 -0.105 RESID 122 (L): HA 4.133 4.133 4.081 0.052 RESID 122 (L): C 178.991 178.991 179.479 -0.488 RESID 122 (L): CA 57.326 57.326 57.104 0.222 RESID 122 (L): CB 41.679 41.679 41.738 -0.059 RESID 122 (L): H 7.930 7.930 8.234 -0.304 RESID 123 (L): N 117.862 117.862 119.903 -2.041 RESID 123 (L): HA 4.067 4.067 3.994 0.073 RESID 123 (L): C 179.178 179.178 179.512 -0.334 RESID 123 (L): CA 56.920 56.920 58.526 -1.606 RESID 123 (L): CB 41.210 41.210 41.380 -0.170 RESID 123 (L): H 8.095 8.095 8.178 -0.083 RESID 124 (E): N 118.975 118.975 118.711 0.264 RESID 124 (E): HA 4.129 4.129 4.156 -0.027 RESID 124 (E): C 177.777 177.777 177.347 0.430 RESID 124 (E): CA 58.087 58.087 58.744 -0.657 RESID 124 (E): CB 29.540 29.540 29.300 0.239 RESID 124 (E): H 7.930 7.930 7.907 0.023 RESID 125 (K): N 118.933 118.933 118.563 0.370 RESID 125 (K): HA 4.337 4.337 4.338 -0.001 RESID 125 (K): C 178.188 178.188 176.258 1.930 RESID 125 (K): CA 56.980 56.980 55.757 1.223 RESID 125 (K): CB 32.608 32.608 32.465 0.143 RESID 125 (K): H 7.729 7.729 7.350 0.379 RESID 126 (V): N 117.933 117.933 114.665 3.268 RESID 126 (V): HA 4.022 4.022 3.558 0.464 RESID 126 (V): C 176.947 176.947 175.428 1.519 RESID 126 (V): CA 63.641 63.641 63.322 0.319 RESID 126 (V): CB 31.859 31.859 30.080 1.779 RESID 126 (V): H 8.044 8.044 7.542 0.502 RESID 127 (G): N 109.813 109.813 108.650 1.163 RESID 127 (G): C 174.264 174.264 173.550 0.714 RESID 127 (G): CA 45.279 45.279 44.572 0.707 RESID 127 (G): H 8.279 8.279 8.110 0.169 RESID 128 (S): N 115.185 115.185 115.227 -0.042 RESID 128 (S): HA 4.462 4.462 4.097 0.365 RESID 128 (S): C 174.775 174.775 173.348 1.427 RESID 128 (S): CA 58.739 58.739 58.837 -0.098 RESID 128 (S): CB 63.850 63.850 63.290 0.560 RESID 128 (S): H 8.048 8.048 8.206 -0.158 RESID 129 (L): N 123.060 123.060 118.704 4.356 RESID 129 (L): HA 4.298 4.298 4.903 -0.605 RESID 129 (L): C 177.313 177.313 175.535 1.778 RESID 129 (L): CA 55.158 55.158 54.675 0.483 RESID 129 (L): CB 41.837 41.837 42.907 -1.070 RESID 129 (L): H 8.147 8.147 8.249 -0.102 RESID 130 (E): N 120.088 120.088 121.643 -1.555 RESID 130 (E): HA 4.181 4.181 4.525 -0.344 RESID 130 (E): C 176.148 176.148 176.290 -0.142 RESID 130 (E): CA 56.726 56.726 56.600 0.126 RESID 130 (E): CB 30.026 30.026 32.378 -2.352 RESID 130 (E): H 8.242 8.242 8.305 -0.063 N HA C CA CB H RESID 3 (T): ----- 0.472 -1.690 0.989 2.543 ----- RESID 4 (V): -1.193 -0.148 -1.469 -0.678 0.746 0.258 RESID 5 (V): 2.027 -0.483 -0.961 0.581 0.147 -0.022 RESID 6 (I): -1.563 0.245 -2.038 -0.117 1.672 0.471 RESID 7 (V): -0.657 0.178 -1.738 -0.987 1.274 1.201 RESID 8 (V): -3.919 0.044 -0.035 -0.839 0.357 0.567 RESID 9 (S): -1.352 -0.239 0.740 0.416 -2.036 -0.353 RESID 10 (N): ----- 0.222 1.661 0.023 -0.496 ----- RESID 11 (D): 0.485 0.091 -0.405 -0.297 0.307 0.221 RESID 12 (E): 4.245 -0.339 -0.632 0.180 -0.108 0.381 RESID 13 (R): -0.411 -0.287 0.263 0.011 -1.346 0.452 RESID 14 (I): -1.420 -0.279 0.077 1.377 -0.266 -0.680 RESID 15 (L): -2.540 -0.277 -1.597 0.317 -0.348 -0.229 RESID 16 (E): -1.223 -0.169 0.430 -0.139 0.142 0.326 RESID 17 (E): -0.311 -0.281 0.797 0.484 -0.232 0.101 RESID 18 (L): -0.323 -0.173 -1.143 0.540 -0.763 0.365 RESID 19 (L): 1.873 0.461 0.473 0.967 -0.612 0.018 RESID 20 (E): -0.637 -0.034 -1.390 0.148 0.161 -0.248 RESID 21 (V): -2.941 0.011 0.279 0.069 -0.649 0.346 RESID 22 (V): 1.873 -0.209 -1.355 0.515 -0.511 0.408 RESID 23 (L): -1.595 -0.067 1.562 -0.447 -0.308 -0.140 RESID 24 (K): -3.002 0.019 -0.973 -1.401 0.530 -0.241 RESID 25 (S): -0.605 0.079 -0.167 -0.003 -0.158 -0.036 RESID 26 (D): -0.452 -0.058 -0.759 -0.305 -0.792 0.184 RESID 27 (P): ----- 0.010 0.229 -0.522 -0.261 ----- RESID 28 (N): -0.944 -0.030 0.061 0.342 -0.176 0.643 RESID 29 (V): -0.555 0.040 -0.715 -1.163 -0.221 -0.315 RESID 30 (K): -1.839 0.150 -0.845 0.242 0.899 -0.065 RESID 31 (T): -4.768 0.950 -0.060 -2.551 3.357 0.114 RESID 32 (V): -8.669 0.048 -1.774 -0.828 0.389 -0.260 RESID 33 (R): 0.605 0.287 -1.825 -1.479 -0.728 0.239 RESID 34 (T): 0.100 -0.081 -3.918 -0.747 -3.614 -0.045 RESID 35 (D): -1.265 0.700 -0.783 -1.202 1.199 -0.400 RESID 36 (D): -1.234 0.194 -0.426 -1.808 2.096 -0.023 RESID 37 (K): -0.574 -0.167 -0.983 0.390 0.401 0.443 RESID 38 (E): -0.363 0.023 0.985 -0.195 0.055 -0.652 RESID 39 (K): 1.053 -0.161 -0.264 -0.956 -1.074 -0.309 RESID 40 (V): -1.988 -0.329 -0.517 0.985 -0.514 -0.021 RESID 41 (K): -0.732 -0.463 -1.094 1.194 0.098 0.059 RESID 42 (E): -0.975 -0.038 0.781 -0.332 0.066 0.098 RESID 43 (E): -1.084 -0.005 0.659 0.168 -0.347 -0.026 RESID 44 (I): 0.596 0.009 -0.423 0.300 -0.487 0.570 RESID 45 (E): 0.164 -0.001 -0.443 -0.058 -0.092 0.351 RESID 46 (K): -0.412 -0.086 -0.039 1.057 0.593 0.162 RESID 47 (A): -0.254 -0.002 0.156 -0.014 -0.928 0.050 RESID 48 (R): 0.651 -0.038 1.771 0.837 0.097 0.600 RESID 49 (K): 1.631 -0.138 0.238 0.822 -0.227 0.414 RESID 50 (Q): -0.819 -0.127 0.115 0.820 0.195 -0.164 RESID 51 (G): 1.654 ----- 0.515 0.667 ----- 0.603 RESID 52 (R): -0.251 0.151 -0.487 -0.438 0.051 -0.163 RESID 53 (P): ----- 0.223 -1.510 -0.835 -0.454 ----- RESID 54 (I): -6.187 0.366 -2.012 -1.465 -0.074 0.123 RESID 55 (V): -3.299 -0.158 -1.227 -0.794 -0.000 -0.278 RESID 56 (I): -0.841 -0.358 -1.994 0.596 2.746 1.004 RESID 57 (F): -3.402 -0.171 -1.511 -0.403 1.181 0.325 RESID 58 (I): 7.384 -0.389 -0.358 -0.136 -1.017 0.423 RESID 59 (R): 3.493 -0.508 1.379 1.198 -2.757 -0.331 RESID 60 (G): -7.704 ----- 0.123 -0.258 ----- -0.878 RESID 61 (A): -5.530 -0.021 -1.555 -0.290 -0.098 0.217 RESID 62 (Y): ----- 0.426 ----- 5.223 -0.226 ----- RESID 63 (E): ----- -0.282 -1.881 -0.476 0.487 ----- RESID 64 (E): 0.773 0.780 -0.442 0.943 0.417 0.852 RESID 65 (V): -3.306 0.285 -0.651 -0.955 0.401 0.117 RESID 66 (V): -0.034 -0.298 -0.544 0.726 -0.031 0.215 RESID 67 (R): ----- -0.417 -0.325 0.675 -0.603 ----- RESID 68 (D): -1.752 -0.186 0.503 0.382 0.685 -0.183 RESID 69 (I): -1.187 -0.100 -0.716 -0.680 -0.935 0.270 RESID 70 (V): 0.030 -0.084 -0.509 -0.314 0.022 0.423 RESID 71 (E): -1.486 0.143 0.386 -0.242 -0.715 0.409 RESID 72 (Y): -0.182 0.041 -0.980 -0.172 -0.314 0.407 RESID 73 (A): -0.519 -0.229 -0.368 -0.026 -0.109 0.363 RESID 74 (Q): -1.421 0.134 1.978 0.768 -0.178 0.436 RESID 75 (K): 3.710 -0.053 0.167 1.132 -0.206 0.643 RESID 76 (E): 0.043 -0.188 -0.597 -0.127 0.075 -0.055 RESID 77 (G): -0.477 ----- 0.048 0.043 ----- 0.542 RESID 78 (L): 0.986 -0.064 0.090 -0.221 -1.312 -0.048 RESID 79 (R): 0.890 -0.251 1.005 0.651 -2.140 -0.161 RESID 80 (V): -3.355 0.870 0.402 -1.585 1.151 -0.214 RESID 81 (L): -1.105 -0.226 0.079 0.282 -0.907 -0.138 RESID 82 (V): -5.613 0.531 0.513 -0.261 1.721 0.537 RESID 83 (I): -2.400 0.083 -1.618 -0.413 2.610 1.070 RESID 84 (K): 2.225 -0.354 -1.352 -0.679 -2.019 -0.244 RESID 85 (V): 3.961 0.581 -0.079 -1.671 -0.944 0.654 RESID 86 (A): 1.276 0.181 -1.554 -0.698 2.839 0.105 RESID 87 (Q): -5.246 0.325 -1.062 -2.428 1.569 0.331 RESID 88 (D): ----- 0.001 ----- -0.257 0.297 ----- RESID 89 (Q): ----- 0.311 ----- -1.762 1.104 ----- RESID 92 (L): 6.261 0.068 ----- -2.060 0.277 0.829 RESID 93 (E): ----- ----- ----- ----- 0.886 ----- RESID 94 (R): ----- -0.098 0.285 -0.192 -0.168 ----- RESID 95 (F): -1.508 0.002 ----- -0.073 -1.487 0.732 RESID 96 (Y): ----- -0.138 0.389 1.585 -0.747 ----- RESID 97 (E): 1.527 0.457 0.590 0.062 -0.219 -0.104 RESID 98 (Q): -0.433 -0.056 -0.726 -0.098 -0.150 0.334 RESID 99 (L): 0.305 0.137 -0.405 -0.853 0.141 0.544 RESID 100 (K): -0.316 0.399 1.679 0.162 0.274 0.308 RESID 101 (K): 2.835 0.019 -0.625 0.215 -0.235 0.376 RESID 102 (D): 2.042 0.168 -0.546 -0.636 -0.963 0.257 RESID 103 (G): -1.440 ----- 1.281 0.346 ----- 0.052 RESID 104 (V): 4.568 -0.275 0.899 0.961 -2.521 0.386 RESID 105 (D): 1.311 -0.176 -1.003 0.174 -2.339 0.261 RESID 106 (V): 8.064 -0.036 0.262 0.173 -1.092 -0.394 RESID 107 (R): 2.286 0.083 -0.910 -1.400 -0.892 0.326 RESID 108 (V): 0.815 -0.529 -0.550 0.767 -0.496 -0.015 RESID 109 (T): 4.738 0.310 -3.256 -2.255 -0.356 0.628 RESID 110 (D): 5.449 0.658 1.083 -2.282 2.645 -0.313 RESID 111 (N): 0.553 0.011 0.107 0.035 -1.276 0.705 RESID 112 (E): ----- -0.188 -0.846 -0.784 -0.055 ----- RESID 113 (D): 2.103 -0.007 0.816 -0.023 0.445 -0.526 RESID 114 (E): 1.712 -0.104 0.366 -0.051 0.125 -0.442 RESID 115 (A): -1.774 -0.288 -0.756 0.517 0.139 0.253 RESID 116 (K): -2.906 -0.168 -0.373 0.806 0.330 0.143 RESID 117 (K): 0.778 -0.159 0.160 0.423 0.199 -0.227 RESID 118 (R): -2.222 -0.051 0.066 -1.165 -0.460 0.707 RESID 119 (L): -0.836 0.033 -0.873 -0.210 0.200 -0.083 RESID 120 (K): -0.741 -0.055 -0.121 0.521 0.030 0.421 RESID 121 (E): ----- -0.075 -1.538 -0.122 -0.209 ----- RESID 122 (L): -0.105 0.052 -0.488 0.222 -0.059 -0.304 RESID 123 (L): -2.041 0.073 -0.334 -1.606 -0.170 -0.083 RESID 124 (E): 0.264 -0.027 0.430 -0.657 0.239 0.023 RESID 125 (K): 0.370 -0.001 1.930 1.223 0.143 0.379 RESID 126 (V): 3.268 0.464 1.519 0.319 1.779 0.502 RESID 127 (G): 1.163 ----- 0.714 0.707 ----- 0.169 RESID 128 (S): -0.042 0.365 1.427 -0.098 0.560 -0.158 RESID 129 (L): 4.356 -0.605 1.778 0.483 -1.070 -0.102 RESID 130 (E): -1.555 -0.344 -0.142 0.126 -2.352 -0.063 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 112 Average Difference: 0.226 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 120 Average Difference: -0.004 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 120 Average Difference: 0.275 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 0.974 ppm Count: 126 Average Difference: 0.093 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 121 Average Difference: 0.054 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 112 Average Difference: -0.158 +/- 0.381 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.755 0.564 RESID 3 (T): HA 4.820 4.820 5.159 -0.339 RESID 3 (T): C 172.374 172.374 173.729 -1.355 RESID 3 (T): CA 62.760 62.760 61.367 1.393 RESID 3 (T): CB 71.441 71.441 71.257 0.184 RESID 4 (V): N 126.881 126.881 127.402 -0.521 RESID 4 (V): HA 4.568 4.568 4.409 0.159 RESID 4 (V): C 173.116 173.116 174.824 -1.708 RESID 4 (V): CA 60.455 60.455 61.216 -0.761 RESID 4 (V): CB 33.800 33.800 31.319 2.481 RESID 4 (V): H 9.097 9.097 8.859 0.238 RESID 5 (V): N 127.172 127.172 125.079 2.093 RESID 5 (V): HA 4.887 4.887 5.459 -0.572 RESID 5 (V): C 174.091 174.091 174.635 -0.544 RESID 5 (V): CA 60.118 60.118 58.872 1.246 RESID 5 (V): CB 32.935 32.935 33.851 -0.916 RESID 5 (V): H 8.811 8.811 8.786 0.025 RESID 6 (I): N 127.577 127.577 126.949 0.628 RESID 6 (I): HA 4.620 4.620 4.518 0.102 RESID 6 (I): C 173.328 173.328 174.932 -1.604 RESID 6 (I): CA 59.832 59.832 59.862 -0.030 RESID 6 (I): CB 39.930 39.930 39.753 0.177 RESID 6 (I): H 9.210 9.210 8.674 0.536 RESID 7 (V): N 129.024 129.024 129.458 -0.434 RESID 7 (V): HA 4.805 4.805 4.600 0.205 RESID 7 (V): C 173.561 173.561 174.994 -1.433 RESID 7 (V): CA 60.849 60.849 61.776 -0.927 RESID 7 (V): CB 32.360 32.360 31.426 0.934 RESID 7 (V): H 9.294 9.294 8.453 0.841 RESID 8 (V): N 125.318 125.318 127.443 -2.125 RESID 8 (V): HA 5.396 5.396 5.467 -0.071 RESID 8 (V): C 175.723 175.723 175.461 0.262 RESID 8 (V): CA 59.617 59.617 59.544 0.073 RESID 8 (V): CB 34.915 34.915 34.830 0.086 RESID 8 (V): H 8.898 8.898 8.386 0.512 RESID 9 (S): N 116.544 116.544 117.174 -0.630 RESID 9 (S): HA 4.724 4.724 4.790 -0.066 RESID 9 (S): C 174.552 174.552 173.498 1.054 RESID 9 (S): CA 57.419 57.419 57.084 0.335 RESID 9 (S): CB 64.998 64.998 65.478 -0.480 RESID 9 (S): H 7.833 7.833 8.030 -0.197 RESID 10 (N): HA 4.912 4.912 4.726 0.186 RESID 10 (N): C 176.170 176.170 174.579 1.591 RESID 10 (N): CA 54.141 54.141 54.254 -0.113 RESID 10 (N): CB 38.626 38.626 39.053 -0.427 RESID 11 (D): N 120.164 120.164 118.866 1.298 RESID 11 (D): HA 4.843 4.843 4.830 0.013 RESID 11 (D): C 176.148 176.148 176.146 0.002 RESID 11 (D): CA 52.620 52.620 52.476 0.144 RESID 11 (D): CB 42.631 42.631 43.654 -1.023 RESID 11 (D): H 8.142 8.142 7.569 0.573 RESID 12 (E): N 127.184 127.184 123.351 3.833 RESID 12 (E): HA 3.853 3.853 4.141 -0.288 RESID 12 (E): C 177.853 177.853 178.402 -0.549 RESID 12 (E): CA 59.547 59.547 59.899 -0.352 RESID 12 (E): CB 29.819 29.819 29.933 -0.114 RESID 12 (E): H 9.152 9.152 8.813 0.339 RESID 13 (R): N 119.026 119.026 118.631 0.395 RESID 13 (R): HA 4.103 4.103 4.283 -0.180 RESID 13 (R): C 179.151 179.151 178.811 0.340 RESID 13 (R): CA 58.943 58.943 58.720 0.223 RESID 13 (R): CB 28.757 28.757 29.460 -0.703 RESID 13 (R): H 8.389 8.389 7.865 0.524 RESID 14 (I): N 119.238 119.238 120.734 -1.496 RESID 14 (I): HA 3.601 3.601 3.883 -0.282 RESID 14 (I): C 177.905 177.905 177.698 0.207 RESID 14 (I): CA 64.666 64.666 63.082 1.584 RESID 14 (I): CB 36.780 36.780 37.087 -0.307 RESID 14 (I): H 7.254 7.254 7.897 -0.643 RESID 15 (L): N 117.008 117.008 119.746 -2.738 RESID 15 (L): HA 3.921 3.921 4.203 -0.282 RESID 15 (L): C 178.062 178.062 179.470 -1.408 RESID 15 (L): CA 58.411 58.411 58.307 0.104 RESID 15 (L): CB 41.169 41.169 41.564 -0.395 RESID 15 (L): H 7.412 7.412 7.536 -0.124 RESID 16 (E): N 117.637 117.637 118.914 -1.277 RESID 16 (E): HA 3.701 3.701 3.910 -0.209 RESID 16 (E): C 179.182 179.182 178.830 0.352 RESID 16 (E): CA 59.417 59.417 59.589 -0.172 RESID 16 (E): CB 29.459 29.459 29.363 0.096 RESID 16 (E): H 7.981 7.981 8.296 -0.315 RESID 17 (E): N 119.759 119.759 121.054 -1.295 RESID 17 (E): HA 4.016 4.016 4.362 -0.346 RESID 17 (E): C 179.949 179.949 179.291 0.658 RESID 17 (E): CA 59.195 59.195 59.052 0.143 RESID 17 (E): CB 29.540 29.540 29.825 -0.285 RESID 17 (E): H 8.248 8.248 7.966 0.282 RESID 18 (L): N 119.764 119.764 119.636 0.128 RESID 18 (L): HA 4.081 4.081 4.187 -0.106 RESID 18 (L): C 177.620 177.620 179.166 -1.546 RESID 18 (L): CA 57.678 57.678 57.512 0.166 RESID 18 (L): CB 41.110 41.110 41.644 -0.534 RESID 18 (L): H 8.486 8.486 8.103 0.383 RESID 19 (L): N 123.102 123.102 121.194 1.908 RESID 19 (L): HA 3.662 3.662 3.522 0.140 RESID 19 (L): C 178.343 178.343 178.194 0.149 RESID 19 (L): CA 59.236 59.236 58.488 0.748 RESID 19 (L): CB 40.651 40.651 41.302 -0.651 RESID 19 (L): H 7.870 7.870 7.801 0.069 RESID 20 (E): N 117.884 117.884 118.170 -0.286 RESID 20 (E): HA 3.904 3.904 3.868 0.036 RESID 20 (E): C 177.707 177.707 179.012 -1.305 RESID 20 (E): CA 59.392 59.392 59.475 -0.083 RESID 20 (E): CB 28.977 28.977 29.391 -0.414 RESID 20 (E): H 7.497 7.497 7.656 -0.159 RESID 21 (V): N 117.709 117.709 119.690 -1.981 RESID 21 (V): HA 3.624 3.624 3.774 -0.150 RESID 21 (V): C 178.523 178.523 178.191 0.332 RESID 21 (V): CA 66.197 66.197 66.115 0.082 RESID 21 (V): CB 31.147 31.147 31.160 -0.013 RESID 21 (V): H 7.514 7.514 7.539 -0.025 RESID 22 (V): N 121.233 121.233 119.743 1.490 RESID 22 (V): HA 3.446 3.446 3.610 -0.164 RESID 22 (V): C 176.868 176.868 178.393 -1.525 RESID 22 (V): CA 67.013 67.013 66.636 0.377 RESID 22 (V): CB 31.314 31.314 31.593 -0.279 RESID 22 (V): H 7.863 7.863 7.661 0.202 RESID 23 (L): N 118.101 118.101 119.089 -0.988 RESID 23 (L): HA 4.065 4.065 4.101 -0.036 RESID 23 (L): C 179.701 179.701 178.311 1.390 RESID 23 (L): CA 57.296 57.296 58.023 -0.726 RESID 23 (L): CB 41.704 41.704 41.715 -0.012 RESID 23 (L): H 8.151 8.151 8.197 -0.046 RESID 24 (K): N 114.622 114.622 116.144 -1.522 RESID 24 (K): HA 4.137 4.137 4.200 -0.063 RESID 24 (K): C 178.062 178.062 178.431 -0.369 RESID 24 (K): CA 57.368 57.368 58.017 -0.649 RESID 24 (K): CB 32.594 32.594 32.371 0.223 RESID 24 (K): H 7.823 7.823 7.850 -0.027 RESID 25 (S): N 115.474 115.474 116.160 -0.686 RESID 25 (S): HA 4.377 4.377 4.314 0.063 RESID 25 (S): C 174.520 174.520 174.161 0.359 RESID 25 (S): CA 61.049 61.049 60.835 0.214 RESID 25 (S): CB 63.777 63.777 64.614 -0.837 RESID 25 (S): H 7.798 7.798 7.841 -0.043 RESID 26 (D): N 117.424 117.424 117.431 -0.007 RESID 26 (D): HA 4.886 4.886 4.963 -0.077 RESID 26 (D): C 173.521 173.521 174.142 -0.621 RESID 26 (D): CA 52.048 52.048 53.072 -1.024 RESID 26 (D): CB 42.202 42.202 42.743 -0.541 RESID 26 (D): H 7.990 7.990 8.080 -0.090 RESID 27 (P): HA 4.645 4.645 4.492 0.153 RESID 27 (P): C 177.016 177.016 176.785 0.231 RESID 27 (P): CA 63.601 63.601 63.801 -0.200 RESID 27 (P): CB 32.173 32.173 32.398 -0.225 RESID 28 (N): N 115.839 115.839 117.182 -1.343 RESID 28 (N): HA 4.692 4.692 4.649 0.043 RESID 28 (N): C 175.701 175.701 176.000 -0.299 RESID 28 (N): CA 53.472 53.472 53.792 -0.320 RESID 28 (N): CB 39.213 39.213 39.392 -0.179 RESID 28 (N): H 8.608 8.608 7.991 0.617 RESID 29 (V): N 120.770 120.770 122.663 -1.893 RESID 29 (V): HA 3.815 3.815 3.989 -0.174 RESID 29 (V): C 175.023 175.023 175.594 -0.571 RESID 29 (V): CA 62.552 62.552 63.483 -0.931 RESID 29 (V): CB 32.147 32.147 30.784 1.363 RESID 29 (V): H 7.428 7.428 7.789 -0.361 RESID 30 (K): N 127.345 127.345 129.125 -1.780 RESID 30 (K): HA 4.479 4.479 4.342 0.137 RESID 30 (K): C 174.777 174.777 176.543 -1.766 RESID 30 (K): CA 55.204 55.204 55.120 0.083 RESID 30 (K): CB 31.949 31.949 31.444 0.505 RESID 30 (K): H 8.457 8.457 8.460 -0.003 RESID 31 (T): N 113.552 113.552 116.853 -3.301 RESID 31 (T): HA 5.723 5.723 5.063 0.660 RESID 31 (T): C 174.593 174.593 174.865 -0.272 RESID 31 (T): CA 59.030 59.030 61.130 -2.100 RESID 31 (T): CB 72.206 72.206 69.638 2.568 RESID 31 (T): H 8.164 8.164 8.314 -0.150 RESID 32 (V): N 119.206 119.206 126.210 -7.004 RESID 32 (V): HA 4.405 4.405 4.341 0.064 RESID 32 (V): C 172.663 172.663 174.654 -1.991 RESID 32 (V): CA 61.072 61.072 61.383 -0.311 RESID 32 (V): CB 35.051 35.051 34.281 0.770 RESID 32 (V): H 8.615 8.615 9.100 -0.485 RESID 33 (R): N 130.278 130.278 129.380 0.898 RESID 33 (R): HA 5.331 5.331 4.868 0.463 RESID 33 (R): C 173.836 173.836 175.546 -1.710 RESID 33 (R): CA 54.150 54.150 55.867 -1.717 RESID 33 (R): CB 30.028 30.028 29.986 0.042 RESID 33 (R): H 8.996 8.996 8.778 0.218 RESID 34 (T): N 121.695 121.695 119.014 2.681 RESID 34 (T): HA 4.483 4.483 4.442 0.041 RESID 34 (T): C 169.769 169.769 173.362 -3.593 RESID 34 (T): CA 60.814 60.814 60.889 -0.075 RESID 34 (T): CB 67.402 67.402 70.129 -2.727 RESID 34 (T): H 8.126 8.126 8.360 -0.234 RESID 35 (D): N 122.198 122.198 124.687 -2.489 RESID 35 (D): HA 4.824 4.824 4.446 0.378 RESID 35 (D): C 174.790 174.790 175.912 -1.122 RESID 35 (D): CA 53.386 53.386 54.831 -1.445 RESID 35 (D): CB 41.848 41.848 41.265 0.583 RESID 35 (D): H 7.983 7.983 8.497 -0.514 RESID 36 (D): N 121.091 121.091 121.547 -0.456 RESID 36 (D): HA 4.593 4.593 4.505 0.088 RESID 36 (D): C 176.189 176.189 176.871 -0.682 RESID 36 (D): CA 53.055 53.055 55.042 -1.987 RESID 36 (D): CB 42.159 42.159 40.916 1.244 RESID 36 (D): H 8.157 8.157 7.577 0.580 RESID 37 (K): N 125.839 125.839 127.242 -1.403 RESID 37 (K): HA 3.722 3.722 3.813 -0.091 RESID 37 (K): C 176.870 176.870 177.740 -0.870 RESID 37 (K): CA 59.404 59.404 59.854 -0.450 RESID 37 (K): CB 32.394 32.394 31.953 0.441 RESID 37 (K): H 8.843 8.843 8.454 0.389 RESID 38 (E): N 118.369 118.369 118.156 0.213 RESID 38 (E): HA 4.007 4.007 3.853 0.154 RESID 38 (E): C 179.502 179.502 178.695 0.807 RESID 38 (E): CA 58.670 58.670 59.178 -0.508 RESID 38 (E): CB 28.474 28.474 28.673 -0.199 RESID 38 (E): H 8.182 8.182 8.853 -0.671 RESID 39 (K): N 121.722 121.722 120.565 1.157 RESID 39 (K): HA 4.165 4.165 4.354 -0.189 RESID 39 (K): C 178.500 178.500 178.719 -0.219 RESID 39 (K): CA 57.736 57.736 58.809 -1.073 RESID 39 (K): CB 31.138 31.138 32.600 -1.462 RESID 39 (K): H 7.524 7.524 7.257 0.267 RESID 40 (V): N 117.199 117.199 119.694 -2.495 RESID 40 (V): HA 3.228 3.228 3.500 -0.272 RESID 40 (V): C 177.362 177.362 177.901 -0.539 RESID 40 (V): CA 67.642 67.642 67.186 0.456 RESID 40 (V): CB 30.903 30.903 31.576 -0.673 RESID 40 (V): H 7.883 7.883 7.831 0.052 RESID 41 (K): N 117.677 117.677 118.898 -1.221 RESID 41 (K): HA 3.442 3.442 3.552 -0.110 RESID 41 (K): C 177.686 177.686 178.554 -0.868 RESID 41 (K): CA 60.809 60.809 60.000 0.809 RESID 41 (K): CB 31.615 31.615 31.474 0.141 RESID 41 (K): H 7.567 7.567 7.810 -0.243 RESID 42 (E): N 118.369 118.369 118.559 -0.190 RESID 42 (E): HA 4.007 4.007 3.970 0.037 RESID 42 (E): C 179.725 179.725 178.958 0.767 RESID 42 (E): CA 59.069 59.069 59.604 -0.535 RESID 42 (E): CB 29.539 29.539 29.254 0.285 RESID 42 (E): H 7.634 7.634 7.627 0.007 RESID 43 (E): N 117.906 117.906 118.791 -0.885 RESID 43 (E): HA 4.183 4.183 4.139 0.044 RESID 43 (E): C 179.757 179.757 179.198 0.559 RESID 43 (E): CA 58.366 58.366 58.441 -0.076 RESID 43 (E): CB 28.841 28.841 29.070 -0.229 RESID 43 (E): H 8.162 8.162 7.886 0.276 RESID 44 (I): N 122.291 122.291 120.566 1.725 RESID 44 (I): HA 3.612 3.612 3.641 -0.029 RESID 44 (I): C 177.101 177.101 177.923 -0.822 RESID 44 (I): CA 66.355 66.355 65.925 0.430 RESID 44 (I): CB 37.460 37.460 37.843 -0.383 RESID 44 (I): H 8.742 8.742 8.109 0.633 RESID 45 (E): N 119.892 119.892 120.193 -0.301 RESID 45 (E): HA 4.058 4.058 4.101 -0.043 RESID 45 (E): C 178.991 178.991 178.890 0.101 RESID 45 (E): CA 59.665 59.665 59.811 -0.146 RESID 45 (E): CB 29.161 29.161 29.557 -0.396 RESID 45 (E): H 8.171 8.171 8.020 0.151 RESID 46 (K): N 118.064 118.064 119.287 -1.223 RESID 46 (K): HA 3.982 3.982 4.069 -0.087 RESID 46 (K): C 178.837 178.837 178.996 -0.159 RESID 46 (K): CA 59.741 59.741 59.135 0.606 RESID 46 (K): CB 32.443 32.443 32.260 0.183 RESID 46 (K): H 7.785 7.785 7.727 0.058 RESID 47 (A): N 121.817 121.817 122.491 -0.674 RESID 47 (A): HA 4.031 4.031 4.091 -0.060 RESID 47 (A): C 179.859 179.859 179.169 0.690 RESID 47 (A): CA 55.295 55.295 55.326 -0.031 RESID 47 (A): CB 17.656 17.656 18.573 -0.917 RESID 47 (A): H 8.123 8.123 7.963 0.160 RESID 48 (R): N 119.080 119.080 117.338 1.742 RESID 48 (R): HA 4.089 4.089 4.075 0.014 RESID 48 (R): C 180.155 180.155 178.488 1.667 RESID 48 (R): CA 59.197 59.197 58.611 0.586 RESID 48 (R): CB 29.510 29.510 29.831 -0.321 RESID 48 (R): H 8.768 8.768 7.713 1.055 RESID 49 (K): N 119.951 119.951 119.937 0.014 RESID 49 (K): HA 4.039 4.039 4.105 -0.066 RESID 49 (K): C 178.288 178.288 178.487 -0.199 RESID 49 (K): CA 58.837 58.837 58.718 0.119 RESID 49 (K): CB 32.143 32.143 32.518 -0.375 RESID 49 (K): H 8.037 8.037 7.842 0.195 RESID 50 (Q): N 115.284 115.284 117.631 -2.347 RESID 50 (Q): HA 4.342 4.342 4.241 0.101 RESID 50 (Q): C 176.180 176.180 176.465 -0.285 RESID 50 (Q): CA 55.741 55.741 55.941 -0.200 RESID 50 (Q): CB 29.565 29.565 29.532 0.033 RESID 50 (Q): H 7.740 7.740 7.799 -0.059 RESID 51 (G): N 109.725 109.725 108.551 1.174 RESID 51 (G): C 174.552 174.552 173.479 1.073 RESID 51 (G): CA 46.363 46.363 45.070 1.293 RESID 51 (G): H 8.027 8.027 7.861 0.166 RESID 52 (R): N 119.064 119.064 120.128 -1.064 RESID 52 (R): HA 4.897 4.897 4.739 0.158 RESID 52 (R): C 173.123 173.123 173.303 -0.180 RESID 52 (R): CA 52.247 52.247 53.217 -0.970 RESID 52 (R): CB 32.366 32.366 29.995 2.371 RESID 52 (R): H 7.969 7.969 7.881 0.088 RESID 53 (P): HA 4.855 4.855 4.651 0.204 RESID 53 (P): C 174.069 174.069 175.811 -1.742 RESID 53 (P): CA 61.818 61.818 62.253 -0.435 RESID 53 (P): CB 32.060 32.060 32.559 -0.499 RESID 54 (I): N 116.301 116.301 118.228 -1.927 RESID 54 (I): HA 5.238 5.238 4.709 0.529 RESID 54 (I): C 171.709 171.709 173.577 -1.868 RESID 54 (I): CA 57.774 57.774 59.590 -1.816 RESID 54 (I): CB 41.558 41.558 42.009 -0.451 RESID 54 (I): H 7.920 7.920 7.672 0.248 RESID 55 (V): N 126.302 126.302 126.145 0.157 RESID 55 (V): HA 4.924 4.924 5.361 -0.437 RESID 55 (V): C 173.624 173.624 174.969 -1.345 RESID 55 (V): CA 59.795 59.795 59.896 -0.101 RESID 55 (V): CB 32.828 32.828 35.274 -2.446 RESID 55 (V): H 8.652 8.652 8.507 0.145 RESID 56 (I): N 127.503 127.503 124.305 3.198 RESID 56 (I): HA 4.664 4.664 5.039 -0.375 RESID 56 (I): C 173.479 173.479 174.746 -1.267 RESID 56 (I): CA 59.007 59.007 58.118 0.889 RESID 56 (I): CB 40.285 40.285 40.073 0.212 RESID 56 (I): H 9.124 9.124 8.414 0.710 RESID 57 (F): N 125.302 125.302 126.832 -1.530 RESID 57 (F): HA 5.216 5.216 5.474 -0.258 RESID 57 (F): C 174.536 174.536 175.902 -1.366 RESID 57 (F): CA 56.961 56.961 56.895 0.066 RESID 57 (F): CB 40.429 40.429 40.612 -0.183 RESID 57 (F): H 8.971 8.971 8.459 0.512 RESID 58 (I): N 126.472 126.472 117.990 8.482 RESID 58 (I): HA 4.515 4.515 4.868 -0.353 RESID 58 (I): C 173.391 173.391 173.386 0.005 RESID 58 (I): CA 59.090 59.090 59.536 -0.446 RESID 58 (I): CB 41.742 41.742 42.535 -0.793 RESID 58 (I): H 9.248 9.248 8.787 0.461 RESID 59 (R): N 124.681 124.681 123.019 1.662 RESID 59 (R): HA 4.929 4.929 5.113 -0.184 RESID 59 (R): C 178.521 178.521 177.372 1.149 RESID 59 (R): CA 55.742 55.742 54.401 1.341 RESID 59 (R): CB 30.918 30.918 31.784 -0.866 RESID 59 (R): H 8.587 8.587 8.732 -0.145 RESID 60 (G): N 108.848 108.848 117.003 -8.155 RESID 60 (G): C 174.775 174.775 175.276 -0.501 RESID 60 (G): CA 46.967 46.967 47.048 -0.081 RESID 60 (G): H 7.732 7.732 8.638 -0.906 RESID 61 (A): N 120.877 120.877 127.841 -6.964 RESID 61 (A): HA 4.144 4.144 4.094 0.050 RESID 61 (A): C 177.769 177.769 179.859 -2.090 RESID 61 (A): CA 53.449 53.449 54.296 -0.847 RESID 61 (A): CB 18.371 18.371 18.534 -0.163 RESID 61 (A): H 7.852 7.852 8.042 -0.190 RESID 62 (Y): HA 4.800 4.800 4.400 0.400 RESID 62 (Y): CA 63.039 63.039 57.341 5.698 RESID 62 (Y): CB 37.440 37.440 37.166 0.274 RESID 63 (E): HA 3.685 3.685 4.030 -0.345 RESID 63 (E): C 176.251 176.251 178.768 -2.517 RESID 63 (E): CA 59.258 59.258 59.099 0.159 RESID 63 (E): CB 29.412 29.412 29.250 0.162 RESID 64 (E): N 119.209 119.209 119.585 -0.376 RESID 64 (E): HA 3.901 3.901 3.002 0.899 RESID 64 (E): C 178.251 178.251 178.804 -0.553 RESID 64 (E): CA 59.212 59.212 58.527 0.685 RESID 64 (E): CB 28.645 28.645 28.774 -0.129 RESID 64 (E): H 8.878 8.878 7.576 1.302 RESID 65 (V): N 116.728 116.728 118.906 -2.178 RESID 65 (V): HA 3.982 3.982 3.760 0.222 RESID 65 (V): C 176.915 176.915 177.863 -0.948 RESID 65 (V): CA 64.609 64.609 65.870 -1.261 RESID 65 (V): CB 31.895 31.895 31.527 0.368 RESID 65 (V): H 7.652 7.652 7.463 0.189 RESID 66 (V): N 119.462 119.462 119.832 -0.370 RESID 66 (V): HA 3.314 3.314 3.641 -0.327 RESID 66 (V): C 177.142 177.142 177.396 -0.254 RESID 66 (V): CA 67.335 67.335 66.628 0.707 RESID 66 (V): CB 31.430 31.430 31.465 -0.035 RESID 66 (V): H 7.896 7.896 7.697 0.199 RESID 67 (R): HA 3.628 3.628 3.997 -0.369 RESID 67 (R): C 177.841 177.841 178.137 -0.296 RESID 67 (R): CA 60.052 60.052 59.610 0.442 RESID 67 (R): CB 29.393 29.393 29.994 -0.601 RESID 68 (D): N 118.316 118.316 118.885 -0.569 RESID 68 (D): HA 4.361 4.361 4.539 -0.178 RESID 68 (D): C 178.945 178.945 178.727 0.218 RESID 68 (D): CA 57.311 57.311 56.863 0.448 RESID 68 (D): CB 41.514 41.514 41.407 0.107 RESID 68 (D): H 7.625 7.625 7.792 -0.167 RESID 69 (I): N 119.231 119.231 121.027 -1.796 RESID 69 (I): HA 3.630 3.630 3.756 -0.126 RESID 69 (I): C 177.138 177.138 178.001 -0.863 RESID 69 (I): CA 64.540 64.540 64.725 -0.185 RESID 69 (I): CB 37.050 37.050 37.895 -0.845 RESID 69 (I): H 8.113 8.113 7.388 0.725 RESID 70 (V): N 120.164 120.164 119.876 0.288 RESID 70 (V): HA 3.417 3.417 3.520 -0.103 RESID 70 (V): C 177.079 177.079 177.419 -0.340 RESID 70 (V): CA 67.274 67.274 67.564 -0.289 RESID 70 (V): CB 31.258 31.258 31.288 -0.030 RESID 70 (V): H 8.478 8.478 8.359 0.119 RESID 71 (E): N 118.293 118.293 119.307 -1.014 RESID 71 (E): HA 4.054 4.054 3.909 0.145 RESID 71 (E): C 179.009 179.009 178.280 0.729 RESID 71 (E): CA 59.416 59.416 59.692 -0.276 RESID 71 (E): CB 28.822 28.822 29.513 -0.691 RESID 71 (E): H 8.152 8.152 8.036 0.116 RESID 72 (Y): N 120.091 120.091 120.802 -0.711 RESID 72 (Y): HA 4.162 4.162 4.173 -0.011 RESID 72 (Y): C 176.404 176.404 177.600 -1.196 RESID 72 (Y): CA 61.132 61.132 61.486 -0.354 RESID 72 (Y): CB 38.137 38.137 38.333 -0.196 RESID 72 (Y): H 7.959 7.959 7.625 0.334 RESID 73 (A): N 120.133 120.133 119.857 0.276 RESID 73 (A): HA 3.630 3.630 3.919 -0.289 RESID 73 (A): C 179.182 179.182 179.582 -0.400 RESID 73 (A): CA 55.112 55.112 55.225 -0.113 RESID 73 (A): CB 18.191 18.191 18.322 -0.131 RESID 73 (A): H 8.604 8.604 7.806 0.798 RESID 74 (Q): N 115.553 115.553 118.071 -2.518 RESID 74 (Q): HA 4.138 4.138 4.103 0.035 RESID 74 (Q): C 180.595 180.595 179.290 1.305 RESID 74 (Q): CA 59.095 59.095 58.380 0.715 RESID 74 (Q): CB 28.575 28.575 28.688 -0.112 RESID 74 (Q): H 8.619 8.619 8.162 0.457 RESID 75 (K): N 122.396 122.396 118.470 3.926 RESID 75 (K): HA 4.028 4.028 4.088 -0.060 RESID 75 (K): C 178.521 178.521 178.177 0.344 RESID 75 (K): CA 59.058 59.058 58.315 0.743 RESID 75 (K): CB 31.599 31.599 32.041 -0.442 RESID 75 (K): H 8.123 8.123 7.791 0.332 RESID 76 (E): N 116.294 116.294 117.805 -1.511 RESID 76 (E): HA 4.099 4.099 4.293 -0.194 RESID 76 (E): C 175.957 175.957 176.646 -0.689 RESID 76 (E): CA 55.605 55.605 55.254 0.351 RESID 76 (E): CB 29.824 29.824 29.608 0.216 RESID 76 (E): H 7.450 7.450 7.607 -0.157 RESID 77 (G): N 107.446 107.446 107.065 0.381 RESID 77 (G): C 174.520 174.520 174.415 0.105 RESID 77 (G): CA 45.807 45.807 45.915 -0.108 RESID 77 (G): H 7.763 7.763 7.603 0.160 RESID 78 (L): N 120.179 120.179 119.784 0.395 RESID 78 (L): HA 4.388 4.388 4.720 -0.332 RESID 78 (L): C 175.914 175.914 175.975 -0.061 RESID 78 (L): CA 53.472 53.472 53.568 -0.096 RESID 78 (L): CB 41.889 41.889 43.912 -2.023 RESID 78 (L): H 7.930 7.930 8.078 -0.148 RESID 79 (R): N 122.207 122.207 124.219 -2.012 RESID 79 (R): HA 4.397 4.397 4.329 0.068 RESID 79 (R): C 174.960 174.960 174.673 0.287 RESID 79 (R): CA 55.648 55.648 55.371 0.277 RESID 79 (R): CB 30.476 30.476 31.692 -1.216 RESID 79 (R): H 8.241 8.241 8.068 0.173 RESID 80 (V): N 123.333 123.333 120.917 2.416 RESID 80 (V): HA 5.295 5.295 4.972 0.323 RESID 80 (V): C 174.048 174.048 174.033 0.015 RESID 80 (V): CA 60.041 60.041 60.784 -0.743 RESID 80 (V): CB 34.305 34.305 33.068 1.237 RESID 80 (V): H 8.359 8.359 8.529 -0.170 RESID 81 (L): N 128.719 128.719 128.399 0.320 RESID 81 (L): HA 5.104 5.104 5.355 -0.251 RESID 81 (L): C 174.484 174.484 174.803 -0.319 RESID 81 (L): CA 54.120 54.120 53.423 0.697 RESID 81 (L): CB 44.955 44.955 45.266 -0.311 RESID 81 (L): H 8.650 8.650 8.837 -0.187 RESID 82 (V): N 122.487 122.487 127.552 -5.065 RESID 82 (V): HA 5.097 5.097 4.437 0.660 RESID 82 (V): C 174.525 174.525 174.824 -0.299 RESID 82 (V): CA 60.285 60.285 61.407 -1.122 RESID 82 (V): CB 34.789 34.789 31.999 2.790 RESID 82 (V): H 8.781 8.781 8.287 0.494 RESID 83 (I): N 128.082 128.082 130.574 -2.492 RESID 83 (I): HA 4.930 4.930 5.045 -0.115 RESID 83 (I): C 172.925 172.925 174.800 -1.875 RESID 83 (I): CA 59.941 59.941 60.101 -0.160 RESID 83 (I): CB 40.186 40.186 38.993 1.192 RESID 83 (I): H 9.527 9.527 9.025 0.502 RESID 84 (K): N 128.493 128.493 128.015 0.478 RESID 84 (K): HA 5.048 5.048 5.249 -0.201 RESID 84 (K): C 174.027 174.027 174.824 -0.797 RESID 84 (K): CA 53.253 53.253 53.241 0.012 RESID 84 (K): CB 34.652 34.652 35.919 -1.267 RESID 84 (K): H 8.721 8.721 7.992 0.729 RESID 85 (V): N 126.729 126.729 123.232 3.497 RESID 85 (V): HA 4.736 4.736 4.129 0.607 RESID 85 (V): C 175.935 175.935 174.941 0.994 RESID 85 (V): CA 60.200 60.200 61.384 -1.184 RESID 85 (V): CB 30.847 30.847 32.954 -2.107 RESID 85 (V): H 8.643 8.643 7.719 0.924 RESID 86 (A): N 132.930 132.930 130.882 2.048 RESID 86 (A): HA 4.430 4.430 4.433 -0.003 RESID 86 (A): C 175.635 175.635 176.060 -0.425 RESID 86 (A): CA 51.504 51.504 52.244 -0.740 RESID 86 (A): CB 20.821 20.821 19.858 0.963 RESID 86 (A): H 8.835 8.835 8.322 0.513 RESID 87 (Q): N 118.719 118.719 117.971 0.748 RESID 87 (Q): HA 4.469 4.469 4.510 -0.041 RESID 87 (Q): C 175.949 175.949 173.687 2.262 RESID 87 (Q): CA 55.260 55.260 54.472 0.788 RESID 87 (Q): CB 30.432 30.432 30.941 -0.509 RESID 87 (Q): H 8.570 8.570 8.071 0.499 RESID 88 (D): HA 4.480 4.480 4.471 0.009 RESID 88 (D): CA 55.454 55.454 54.975 0.479 RESID 88 (D): CB 41.204 41.204 40.275 0.929 RESID 89 (Q): HA 4.047 4.047 4.613 -0.566 RESID 89 (Q): CA 56.687 56.687 54.977 1.710 RESID 89 (Q): CB 27.850 27.850 31.912 -4.062 RESID 92 (L): N 125.291 125.291 118.685 6.606 RESID 92 (L): HA 4.201 4.201 3.978 0.223 RESID 92 (L): CA 55.057 55.057 58.286 -3.229 RESID 92 (L): CB 42.046 42.046 41.832 0.214 RESID 92 (L): H 8.277 8.277 8.062 0.215 RESID 93 (E): CB 29.756 29.756 29.430 0.326 RESID 94 (R): HA 4.049 4.049 4.149 -0.100 RESID 94 (R): C 178.544 178.544 178.587 -0.043 RESID 94 (R): CA 58.607 58.607 59.364 -0.757 RESID 94 (R): CB 29.614 29.614 30.407 -0.793 RESID 95 (F): N 117.407 117.407 119.930 -2.523 RESID 95 (F): HA 4.375 4.375 4.484 -0.109 RESID 95 (F): CA 60.231 60.231 60.176 0.055 RESID 95 (F): CB 37.942 37.942 39.208 -1.266 RESID 95 (F): H 8.419 8.419 7.942 0.477 RESID 96 (Y): HA 3.808 3.808 3.958 -0.150 RESID 96 (Y): C 177.728 177.728 177.101 0.627 RESID 96 (Y): CA 63.156 63.156 60.775 2.381 RESID 96 (Y): CB 37.700 37.700 38.221 -0.521 RESID 97 (E): N 119.054 119.054 117.887 1.167 RESID 97 (E): HA 4.063 4.063 3.572 0.491 RESID 97 (E): C 179.071 179.071 178.603 0.468 RESID 97 (E): CA 58.760 58.760 58.700 0.060 RESID 97 (E): CB 29.172 29.172 29.130 0.042 RESID 97 (E): H 7.858 7.858 7.581 0.277 RESID 98 (Q): N 119.385 119.385 118.671 0.714 RESID 98 (Q): HA 3.901 3.901 3.956 -0.055 RESID 98 (Q): C 177.599 177.599 178.650 -1.051 RESID 98 (Q): CA 58.311 58.311 58.455 -0.144 RESID 98 (Q): CB 27.766 27.766 27.976 -0.210 RESID 98 (Q): H 7.747 7.747 7.510 0.237 RESID 99 (L): N 118.348 118.348 119.985 -1.637 RESID 99 (L): HA 4.019 4.019 3.850 0.169 RESID 99 (L): C 178.669 178.669 178.611 0.058 RESID 99 (L): CA 57.430 57.430 58.197 -0.767 RESID 99 (L): CB 41.503 41.503 41.340 0.163 RESID 99 (L): H 7.891 7.891 7.360 0.531 RESID 100 (K): N 118.332 118.332 118.619 -0.287 RESID 100 (K): HA 4.509 4.509 3.934 0.575 RESID 100 (K): C 180.846 180.846 179.245 1.601 RESID 100 (K): CA 59.088 59.088 58.756 0.332 RESID 100 (K): CB 32.269 32.269 31.972 0.297 RESID 100 (K): H 7.560 7.560 7.276 0.284 RESID 101 (K): N 121.944 121.944 119.392 2.552 RESID 101 (K): HA 4.072 4.072 4.014 0.058 RESID 101 (K): C 177.707 177.707 178.175 -0.468 RESID 101 (K): CA 58.871 58.871 58.748 0.123 RESID 101 (K): CB 32.095 32.095 32.124 -0.029 RESID 101 (K): H 7.959 7.959 7.747 0.212 RESID 102 (D): N 118.788 118.788 116.374 2.414 RESID 102 (D): HA 4.694 4.694 4.509 0.185 RESID 102 (D): C 176.359 176.359 177.393 -1.034 RESID 102 (D): CA 54.579 54.579 55.001 -0.422 RESID 102 (D): CB 40.574 40.574 41.778 -1.204 RESID 102 (D): H 7.893 7.893 7.658 0.235 RESID 103 (G): N 107.024 107.024 106.036 0.988 RESID 103 (G): C 174.328 174.328 174.462 -0.134 RESID 103 (G): CA 45.345 45.345 44.534 0.811 RESID 103 (G): H 7.866 7.866 7.885 -0.019 RESID 104 (V): N 123.060 123.060 121.272 1.788 RESID 104 (V): HA 3.973 3.973 3.834 0.139 RESID 104 (V): C 175.023 175.023 176.050 -1.027 RESID 104 (V): CA 61.878 61.878 63.703 -1.825 RESID 104 (V): CB 32.088 32.088 32.135 -0.047 RESID 104 (V): H 7.955 7.955 7.762 0.193 RESID 105 (D): N 127.987 127.987 129.945 -1.958 RESID 105 (D): HA 4.575 4.575 4.621 -0.046 RESID 105 (D): C 173.624 173.624 174.948 -1.324 RESID 105 (D): CA 54.087 54.087 54.399 -0.312 RESID 105 (D): CB 40.660 40.660 39.915 0.745 RESID 105 (D): H 8.399 8.399 8.392 0.007 RESID 106 (V): N 125.798 125.798 121.911 3.887 RESID 106 (V): HA 4.815 4.815 4.406 0.409 RESID 106 (V): C 174.902 174.902 174.998 -0.096 RESID 106 (V): CA 60.194 60.194 61.463 -1.269 RESID 106 (V): CB 34.179 34.179 32.615 1.564 RESID 106 (V): H 7.550 7.550 7.628 -0.078 RESID 107 (R): N 128.099 128.099 130.169 -2.070 RESID 107 (R): HA 4.876 4.876 4.725 0.151 RESID 107 (R): C 173.815 173.815 175.067 -1.252 RESID 107 (R): CA 53.386 53.386 53.202 0.184 RESID 107 (R): CB 31.195 31.195 30.298 0.897 RESID 107 (R): H 9.132 9.132 8.564 0.568 RESID 108 (V): N 123.979 123.979 120.925 3.054 RESID 108 (V): HA 4.942 4.942 4.949 -0.007 RESID 108 (V): C 175.854 175.854 175.763 0.091 RESID 108 (V): CA 60.017 60.017 60.825 -0.808 RESID 108 (V): CB 32.844 32.844 32.614 0.230 RESID 108 (V): H 8.561 8.561 8.672 -0.111 RESID 109 (T): N 120.144 120.144 119.190 0.954 RESID 109 (T): HA 4.815 4.815 4.652 0.163 RESID 109 (T): C 171.867 171.867 173.518 -1.651 RESID 109 (T): CA 59.613 59.613 60.429 -0.816 RESID 109 (T): CB 69.720 69.720 69.148 0.572 RESID 109 (T): H 8.803 8.803 8.166 0.637 RESID 110 (D): N 123.212 123.212 128.695 -5.483 RESID 110 (D): HA 4.969 4.969 4.706 0.263 RESID 110 (D): C 175.739 175.739 175.234 0.505 RESID 110 (D): CA 53.243 53.243 54.420 -1.177 RESID 110 (D): CB 41.351 41.351 38.917 2.434 RESID 110 (D): H 8.363 8.363 8.721 -0.358 RESID 111 (N): N 116.298 116.298 120.560 -4.262 RESID 111 (N): HA 4.876 4.876 4.730 0.146 RESID 111 (N): C 174.756 174.756 174.496 0.260 RESID 111 (N): CA 52.132 52.132 53.412 -1.280 RESID 111 (N): CB 40.765 40.765 40.746 0.019 RESID 111 (N): H 8.085 8.085 8.007 0.078 RESID 112 (E): HA 3.848 3.848 3.982 -0.134 RESID 112 (E): C 177.016 177.016 177.459 -0.443 RESID 112 (E): CA 59.480 59.480 59.166 0.314 RESID 112 (E): CB 29.674 29.674 29.794 -0.120 RESID 113 (D): N 121.033 121.033 119.599 1.434 RESID 113 (D): HA 4.413 4.413 4.397 0.016 RESID 113 (D): C 178.988 178.988 178.432 0.556 RESID 113 (D): CA 57.855 57.855 57.831 0.024 RESID 113 (D): CB 40.502 40.502 40.322 0.180 RESID 113 (D): H 8.219 8.219 8.702 -0.483 RESID 114 (E): N 121.280 121.280 120.423 0.857 RESID 114 (E): HA 4.065 4.065 4.141 -0.076 RESID 114 (E): C 178.776 178.776 178.173 0.603 RESID 114 (E): CA 58.714 58.714 58.793 -0.079 RESID 114 (E): CB 29.213 29.213 29.581 -0.368 RESID 114 (E): H 8.296 8.296 8.342 -0.046 RESID 115 (A): N 120.924 120.924 122.232 -1.308 RESID 115 (A): HA 3.838 3.838 3.989 -0.151 RESID 115 (A): C 178.502 178.502 179.126 -0.624 RESID 115 (A): CA 55.638 55.638 55.557 0.081 RESID 115 (A): CB 18.497 18.497 18.188 0.309 RESID 115 (A): H 7.853 7.853 8.144 -0.291 RESID 116 (K): N 116.616 116.616 118.293 -1.677 RESID 116 (K): HA 3.719 3.719 3.987 -0.268 RESID 116 (K): C 178.097 178.097 178.788 -0.691 RESID 116 (K): CA 60.752 60.752 59.468 1.284 RESID 116 (K): CB 32.555 32.555 32.227 0.328 RESID 116 (K): H 8.091 8.091 7.717 0.374 RESID 117 (K): N 118.990 118.990 118.816 0.174 RESID 117 (K): HA 3.911 3.911 4.032 -0.121 RESID 117 (K): C 179.186 179.186 179.234 -0.048 RESID 117 (K): CA 59.571 59.571 59.758 -0.187 RESID 117 (K): CB 32.520 32.520 32.361 0.159 RESID 117 (K): H 7.742 7.742 7.508 0.234 RESID 118 (R): N 117.441 117.441 119.366 -1.925 RESID 118 (R): HA 4.140 4.140 4.061 0.079 RESID 118 (R): C 178.921 178.921 178.999 -0.078 RESID 118 (R): CA 57.671 57.671 59.209 -1.538 RESID 118 (R): CB 29.661 29.661 30.100 -0.439 RESID 118 (R): H 8.468 8.468 8.137 0.331 RESID 119 (L): N 120.100 120.100 120.190 -0.090 RESID 119 (L): HA 3.960 3.960 3.936 0.024 RESID 119 (L): C 177.554 177.554 178.583 -1.029 RESID 119 (L): CA 57.881 57.881 58.050 -0.168 RESID 119 (L): CB 41.889 41.889 41.541 0.348 RESID 119 (L): H 8.322 8.322 7.901 0.421 RESID 120 (K): N 118.238 118.238 119.175 -0.937 RESID 120 (K): HA 3.822 3.822 3.988 -0.166 RESID 120 (K): C 178.703 178.703 178.996 -0.293 RESID 120 (K): CA 60.346 60.346 59.232 1.114 RESID 120 (K): CB 32.236 32.236 32.369 -0.133 RESID 120 (K): H 7.990 7.990 7.485 0.505 RESID 121 (E): HA 4.022 4.022 4.057 -0.035 RESID 121 (E): C 177.769 177.769 179.352 -1.583 RESID 121 (E): CA 58.922 58.922 59.100 -0.178 RESID 121 (E): CB 29.454 29.454 29.182 0.272 RESID 122 (L): N 119.454 119.454 119.560 -0.106 RESID 122 (L): HA 4.133 4.133 4.367 -0.234 RESID 122 (L): C 178.991 178.991 179.806 -0.815 RESID 122 (L): CA 57.326 57.326 57.418 -0.092 RESID 122 (L): CB 41.679 41.679 41.954 -0.275 RESID 122 (L): H 7.930 7.930 7.530 0.400 RESID 123 (L): N 117.862 117.862 119.091 -1.229 RESID 123 (L): HA 4.067 4.067 4.041 0.026 RESID 123 (L): C 179.178 179.178 179.709 -0.531 RESID 123 (L): CA 56.920 56.920 58.011 -1.091 RESID 123 (L): CB 41.210 41.210 41.545 -0.335 RESID 123 (L): H 8.095 8.095 7.560 0.535 RESID 124 (E): N 118.975 118.975 118.233 0.742 RESID 124 (E): HA 4.129 4.129 4.163 -0.034 RESID 124 (E): C 177.777 177.777 177.407 0.370 RESID 124 (E): CA 58.087 58.087 58.749 -0.662 RESID 124 (E): CB 29.540 29.540 29.720 -0.180 RESID 124 (E): H 7.930 7.930 8.103 -0.173 RESID 125 (K): N 118.933 118.933 116.620 2.313 RESID 125 (K): HA 4.337 4.337 4.510 -0.173 RESID 125 (K): C 178.188 178.188 175.143 3.045 RESID 125 (K): CA 56.980 56.980 55.294 1.686 RESID 125 (K): CB 32.608 32.608 32.984 -0.376 RESID 125 (K): H 7.729 7.729 7.409 0.320 RESID 126 (V): N 117.933 117.933 119.176 -1.243 RESID 126 (V): HA 4.022 4.022 3.591 0.431 RESID 126 (V): C 176.947 176.947 175.797 1.150 RESID 126 (V): CA 63.641 63.641 63.024 0.617 RESID 126 (V): CB 31.859 31.859 29.855 2.004 RESID 126 (V): H 8.044 8.044 7.562 0.482 RESID 127 (G): N 109.813 109.813 110.870 -1.057 RESID 127 (G): C 174.264 174.264 173.402 0.862 RESID 127 (G): CA 45.279 45.279 45.834 -0.555 RESID 127 (G): H 8.279 8.279 8.382 -0.103 RESID 128 (S): N 115.185 115.185 112.856 2.329 RESID 128 (S): HA 4.462 4.462 4.934 -0.472 RESID 128 (S): C 174.775 174.775 172.537 2.238 RESID 128 (S): CA 58.739 58.739 57.142 1.597 RESID 128 (S): CB 63.850 63.850 65.911 -2.061 RESID 128 (S): H 8.048 8.048 7.693 0.355 RESID 129 (L): N 123.060 123.060 116.290 6.770 RESID 129 (L): HA 4.298 4.298 4.709 -0.411 RESID 129 (L): C 177.313 177.313 175.591 1.722 RESID 129 (L): CA 55.158 55.158 54.493 0.665 RESID 129 (L): CB 41.837 41.837 44.156 -2.319 RESID 129 (L): H 8.147 8.147 8.129 0.019 RESID 130 (E): N 120.088 120.088 118.391 1.697 RESID 130 (E): HA 4.181 4.181 4.280 -0.099 RESID 130 (E): C 176.148 176.148 176.783 -0.635 RESID 130 (E): CA 56.726 56.726 55.102 1.624 RESID 130 (E): CB 30.026 30.026 30.547 -0.521 RESID 130 (E): H 8.242 8.242 8.730 -0.488 N HA C CA CB H RESID 3 (T): ----- -0.339 -1.355 1.393 0.184 ----- RESID 4 (V): -0.521 0.159 -1.708 -0.761 2.481 0.238 RESID 5 (V): 2.093 -0.572 -0.544 1.246 -0.916 0.025 RESID 6 (I): 0.628 0.102 -1.604 -0.030 0.177 0.536 RESID 7 (V): -0.434 0.205 -1.433 -0.927 0.934 0.841 RESID 8 (V): -2.125 -0.071 0.262 0.073 0.086 0.512 RESID 9 (S): -0.630 -0.066 1.054 0.335 -0.480 -0.197 RESID 10 (N): ----- 0.186 1.591 -0.113 -0.427 ----- RESID 11 (D): 1.298 0.013 0.002 0.144 -1.023 0.573 RESID 12 (E): 3.833 -0.288 -0.549 -0.352 -0.114 0.339 RESID 13 (R): 0.395 -0.180 0.340 0.223 -0.703 0.524 RESID 14 (I): -1.496 -0.282 0.207 1.584 -0.307 -0.643 RESID 15 (L): -2.738 -0.282 -1.408 0.104 -0.395 -0.124 RESID 16 (E): -1.277 -0.209 0.352 -0.172 0.096 -0.315 RESID 17 (E): -1.295 -0.346 0.658 0.143 -0.285 0.282 RESID 18 (L): 0.128 -0.106 -1.546 0.166 -0.534 0.383 RESID 19 (L): 1.908 0.140 0.149 0.748 -0.651 0.069 RESID 20 (E): -0.286 0.036 -1.305 -0.083 -0.414 -0.159 RESID 21 (V): -1.981 -0.150 0.332 0.082 -0.013 -0.025 RESID 22 (V): 1.490 -0.164 -1.525 0.377 -0.279 0.202 RESID 23 (L): -0.988 -0.036 1.390 -0.726 -0.012 -0.046 RESID 24 (K): -1.522 -0.063 -0.369 -0.649 0.223 -0.027 RESID 25 (S): -0.686 0.063 0.359 0.214 -0.837 -0.043 RESID 26 (D): -0.007 -0.077 -0.621 -1.024 -0.541 -0.090 RESID 27 (P): ----- 0.153 0.231 -0.200 -0.225 ----- RESID 28 (N): -1.343 0.043 -0.299 -0.320 -0.179 0.617 RESID 29 (V): -1.893 -0.174 -0.571 -0.931 1.363 -0.361 RESID 30 (K): -1.780 0.137 -1.766 0.083 0.505 -0.003 RESID 31 (T): -3.301 0.660 -0.272 -2.100 2.568 -0.150 RESID 32 (V): -7.004 0.064 -1.991 -0.311 0.770 -0.485 RESID 33 (R): 0.898 0.463 -1.710 -1.717 0.042 0.218 RESID 34 (T): 2.681 0.041 -3.593 -0.075 -2.727 -0.234 RESID 35 (D): -2.489 0.378 -1.122 -1.445 0.583 -0.514 RESID 36 (D): -0.456 0.088 -0.682 -1.987 1.244 0.580 RESID 37 (K): -1.403 -0.091 -0.870 -0.450 0.441 0.389 RESID 38 (E): 0.213 0.154 0.807 -0.508 -0.199 -0.671 RESID 39 (K): 1.157 -0.189 -0.219 -1.073 -1.462 0.267 RESID 40 (V): -2.495 -0.272 -0.539 0.456 -0.673 0.052 RESID 41 (K): -1.221 -0.110 -0.868 0.809 0.141 -0.243 RESID 42 (E): -0.190 0.037 0.767 -0.535 0.285 0.007 RESID 43 (E): -0.885 0.044 0.559 -0.076 -0.229 0.276 RESID 44 (I): 1.725 -0.029 -0.822 0.430 -0.383 0.633 RESID 45 (E): -0.301 -0.043 0.101 -0.146 -0.396 0.151 RESID 46 (K): -1.223 -0.087 -0.159 0.606 0.183 0.058 RESID 47 (A): -0.674 -0.060 0.690 -0.031 -0.917 0.160 RESID 48 (R): 1.742 0.014 1.667 0.586 -0.321 1.055 RESID 49 (K): 0.014 -0.066 -0.199 0.119 -0.375 0.195 RESID 50 (Q): -2.347 0.101 -0.285 -0.200 0.033 -0.059 RESID 51 (G): 1.174 ----- 1.073 1.293 ----- 0.166 RESID 52 (R): -1.064 0.158 -0.180 -0.970 2.371 0.088 RESID 53 (P): ----- 0.204 -1.742 -0.435 -0.499 ----- RESID 54 (I): -1.927 0.529 -1.868 -1.816 -0.451 0.248 RESID 55 (V): 0.157 -0.437 -1.345 -0.101 -2.446 0.145 RESID 56 (I): 3.198 -0.375 -1.267 0.889 0.212 0.710 RESID 57 (F): -1.530 -0.258 -1.366 0.066 -0.183 0.512 RESID 58 (I): 8.482 -0.353 0.005 -0.446 -0.793 0.461 RESID 59 (R): 1.662 -0.184 1.149 1.341 -0.866 -0.145 RESID 60 (G): -8.155 ----- -0.501 -0.081 ----- -0.906 RESID 61 (A): -6.964 0.050 -2.090 -0.847 -0.163 -0.190 RESID 62 (Y): ----- 0.400 ----- 5.698 0.274 ----- RESID 63 (E): ----- -0.345 -2.517 0.159 0.162 ----- RESID 64 (E): -0.376 0.899 -0.553 0.685 -0.129 1.302 RESID 65 (V): -2.178 0.222 -0.948 -1.261 0.368 0.189 RESID 66 (V): -0.370 -0.327 -0.254 0.707 -0.035 0.199 RESID 67 (R): ----- -0.369 -0.296 0.442 -0.601 ----- RESID 68 (D): -0.569 -0.178 0.218 0.448 0.107 -0.167 RESID 69 (I): -1.796 -0.126 -0.863 -0.185 -0.845 0.725 RESID 70 (V): 0.288 -0.103 -0.340 -0.289 -0.030 0.119 RESID 71 (E): -1.014 0.145 0.729 -0.276 -0.691 0.116 RESID 72 (Y): -0.711 -0.011 -1.196 -0.354 -0.196 0.334 RESID 73 (A): 0.276 -0.289 -0.400 -0.113 -0.131 0.798 RESID 74 (Q): -2.518 0.035 1.305 0.715 -0.112 0.457 RESID 75 (K): 3.926 -0.060 0.344 0.743 -0.442 0.332 RESID 76 (E): -1.511 -0.194 -0.689 0.351 0.216 -0.157 RESID 77 (G): 0.381 ----- 0.105 -0.108 ----- 0.160 RESID 78 (L): 0.395 -0.332 -0.061 -0.096 -2.023 -0.148 RESID 79 (R): -2.012 0.068 0.287 0.277 -1.216 0.173 RESID 80 (V): 2.416 0.323 0.015 -0.743 1.237 -0.170 RESID 81 (L): 0.320 -0.251 -0.319 0.697 -0.311 -0.187 RESID 82 (V): -5.065 0.660 -0.299 -1.122 2.790 0.494 RESID 83 (I): -2.492 -0.115 -1.875 -0.160 1.192 0.502 RESID 84 (K): 0.478 -0.201 -0.797 0.012 -1.267 0.729 RESID 85 (V): 3.497 0.607 0.994 -1.184 -2.107 0.924 RESID 86 (A): 2.048 -0.003 -0.425 -0.740 0.963 0.513 RESID 87 (Q): 0.748 -0.041 2.262 0.788 -0.509 0.499 RESID 88 (D): ----- 0.009 ----- 0.479 0.929 ----- RESID 89 (Q): ----- -0.566 ----- 1.710 -4.062 ----- RESID 92 (L): 6.606 0.223 ----- -3.229 0.214 0.215 RESID 93 (E): ----- ----- ----- ----- 0.326 ----- RESID 94 (R): ----- -0.100 -0.043 -0.757 -0.793 ----- RESID 95 (F): -2.523 -0.109 ----- 0.055 -1.266 0.477 RESID 96 (Y): ----- -0.150 0.627 2.381 -0.521 ----- RESID 97 (E): 1.167 0.491 0.468 0.060 0.042 0.277 RESID 98 (Q): 0.714 -0.055 -1.051 -0.144 -0.210 0.237 RESID 99 (L): -1.637 0.169 0.058 -0.767 0.163 0.531 RESID 100 (K): -0.287 0.575 1.601 0.332 0.297 0.284 RESID 101 (K): 2.552 0.058 -0.468 0.123 -0.029 0.212 RESID 102 (D): 2.414 0.185 -1.034 -0.422 -1.204 0.235 RESID 103 (G): 0.988 ----- -0.134 0.811 ----- -0.019 RESID 104 (V): 1.788 0.139 -1.027 -1.825 -0.047 0.193 RESID 105 (D): -1.958 -0.046 -1.324 -0.312 0.745 0.007 RESID 106 (V): 3.887 0.409 -0.096 -1.269 1.564 -0.078 RESID 107 (R): -2.070 0.151 -1.252 0.184 0.897 0.568 RESID 108 (V): 3.054 -0.007 0.091 -0.808 0.230 -0.111 RESID 109 (T): 0.954 0.163 -1.651 -0.816 0.572 0.637 RESID 110 (D): -5.483 0.263 0.505 -1.177 2.434 -0.358 RESID 111 (N): -4.262 0.146 0.260 -1.280 0.019 0.078 RESID 112 (E): ----- -0.134 -0.443 0.314 -0.120 ----- RESID 113 (D): 1.434 0.016 0.556 0.024 0.180 -0.483 RESID 114 (E): 0.857 -0.076 0.603 -0.079 -0.368 -0.046 RESID 115 (A): -1.308 -0.151 -0.624 0.081 0.309 -0.291 RESID 116 (K): -1.677 -0.268 -0.691 1.284 0.328 0.374 RESID 117 (K): 0.174 -0.121 -0.048 -0.187 0.159 0.234 RESID 118 (R): -1.925 0.079 -0.078 -1.538 -0.439 0.331 RESID 119 (L): -0.090 0.024 -1.029 -0.168 0.348 0.421 RESID 120 (K): -0.937 -0.166 -0.293 1.114 -0.133 0.505 RESID 121 (E): ----- -0.035 -1.583 -0.178 0.272 ----- RESID 122 (L): -0.106 -0.234 -0.815 -0.092 -0.275 0.400 RESID 123 (L): -1.229 0.026 -0.531 -1.091 -0.335 0.535 RESID 124 (E): 0.742 -0.034 0.370 -0.662 -0.180 -0.173 RESID 125 (K): 2.313 -0.173 3.045 1.686 -0.376 0.320 RESID 126 (V): -1.243 0.431 1.150 0.617 2.004 0.482 RESID 127 (G): -1.057 ----- 0.862 -0.555 ----- -0.103 RESID 128 (S): 2.329 -0.472 2.238 1.597 -2.061 0.355 RESID 129 (L): 6.770 -0.411 1.722 0.665 -2.319 0.019 RESID 130 (E): 1.697 -0.099 -0.635 1.624 -0.521 -0.488 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 112 Average Difference: 0.205 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 120 Average Difference: 0.010 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 120 Average Difference: 0.273 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 126 Average Difference: 0.037 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 121 Average Difference: 0.108 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 112 Average Difference: -0.173 +/- 0.373 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.688 -0.369 RESID 3 (T): HA 4.820 4.820 5.294 -0.474 RESID 3 (T): C 172.374 172.374 173.327 -0.953 RESID 3 (T): CA 62.760 62.760 59.623 3.137 RESID 3 (T): CB 71.441 71.441 70.936 0.505 RESID 4 (V): N 126.881 126.881 124.173 2.708 RESID 4 (V): HA 4.568 4.568 4.611 -0.043 RESID 4 (V): C 173.116 173.116 174.258 -1.142 RESID 4 (V): CA 60.455 60.455 61.240 -0.785 RESID 4 (V): CB 33.800 33.800 33.445 0.355 RESID 4 (V): H 9.097 9.097 8.799 0.298 RESID 5 (V): N 127.172 127.172 125.012 2.160 RESID 5 (V): HA 4.887 4.887 5.433 -0.546 RESID 5 (V): C 174.091 174.091 175.002 -0.911 RESID 5 (V): CA 60.118 60.118 59.576 0.542 RESID 5 (V): CB 32.935 32.935 33.260 -0.325 RESID 5 (V): H 8.811 8.811 8.408 0.403 RESID 6 (I): N 127.577 127.577 128.967 -1.390 RESID 6 (I): HA 4.620 4.620 4.602 0.018 RESID 6 (I): C 173.328 173.328 175.513 -2.185 RESID 6 (I): CA 59.832 59.832 59.714 0.118 RESID 6 (I): CB 39.930 39.930 38.536 1.394 RESID 6 (I): H 9.210 9.210 8.027 1.183 RESID 7 (V): N 129.024 129.024 129.175 -0.151 RESID 7 (V): HA 4.805 4.805 4.373 0.432 RESID 7 (V): C 173.561 173.561 174.898 -1.337 RESID 7 (V): CA 60.849 60.849 62.022 -1.173 RESID 7 (V): CB 32.360 32.360 31.215 1.145 RESID 7 (V): H 9.294 9.294 8.257 1.037 RESID 8 (V): N 125.318 125.318 127.739 -2.421 RESID 8 (V): HA 5.396 5.396 5.423 -0.027 RESID 8 (V): C 175.723 175.723 174.912 0.811 RESID 8 (V): CA 59.617 59.617 59.882 -0.265 RESID 8 (V): CB 34.915 34.915 35.046 -0.131 RESID 8 (V): H 8.898 8.898 8.913 -0.015 RESID 9 (S): N 116.544 116.544 118.335 -1.791 RESID 9 (S): HA 4.724 4.724 4.847 -0.123 RESID 9 (S): C 174.552 174.552 173.444 1.108 RESID 9 (S): CA 57.419 57.419 56.914 0.504 RESID 9 (S): CB 64.998 64.998 65.227 -0.229 RESID 9 (S): H 7.833 7.833 8.142 -0.309 RESID 10 (N): HA 4.912 4.912 4.538 0.374 RESID 10 (N): C 176.170 176.170 174.819 1.351 RESID 10 (N): CA 54.141 54.141 54.874 -0.733 RESID 10 (N): CB 38.626 38.626 38.874 -0.248 RESID 11 (D): N 120.164 120.164 119.111 1.053 RESID 11 (D): HA 4.843 4.843 4.695 0.148 RESID 11 (D): C 176.148 176.148 176.079 0.069 RESID 11 (D): CA 52.620 52.620 54.326 -1.706 RESID 11 (D): CB 42.631 42.631 42.236 0.395 RESID 11 (D): H 8.142 8.142 7.552 0.590 RESID 12 (E): N 127.184 127.184 126.764 0.420 RESID 12 (E): HA 3.853 3.853 4.211 -0.358 RESID 12 (E): C 177.853 177.853 178.033 -0.180 RESID 12 (E): CA 59.547 59.547 58.246 1.301 RESID 12 (E): CB 29.819 29.819 29.963 -0.144 RESID 12 (E): H 9.152 9.152 8.907 0.245 RESID 13 (R): N 119.026 119.026 119.309 -0.283 RESID 13 (R): HA 4.103 4.103 4.376 -0.273 RESID 13 (R): C 179.151 179.151 178.923 0.228 RESID 13 (R): CA 58.943 58.943 59.040 -0.097 RESID 13 (R): CB 28.757 28.757 30.145 -1.389 RESID 13 (R): H 8.389 8.389 7.988 0.401 RESID 14 (I): N 119.238 119.238 121.141 -1.903 RESID 14 (I): HA 3.601 3.601 3.858 -0.257 RESID 14 (I): C 177.905 177.905 177.919 -0.014 RESID 14 (I): CA 64.666 64.666 64.015 0.651 RESID 14 (I): CB 36.780 36.780 37.733 -0.952 RESID 14 (I): H 7.254 7.254 7.736 -0.482 RESID 15 (L): N 117.008 117.008 119.363 -2.355 RESID 15 (L): HA 3.921 3.921 4.108 -0.187 RESID 15 (L): C 178.062 178.062 179.354 -1.292 RESID 15 (L): CA 58.411 58.411 58.266 0.145 RESID 15 (L): CB 41.169 41.169 41.497 -0.328 RESID 15 (L): H 7.412 7.412 7.492 -0.080 RESID 16 (E): N 117.637 117.637 119.000 -1.363 RESID 16 (E): HA 3.701 3.701 3.875 -0.174 RESID 16 (E): C 179.182 179.182 178.845 0.337 RESID 16 (E): CA 59.417 59.417 59.603 -0.186 RESID 16 (E): CB 29.459 29.459 29.319 0.140 RESID 16 (E): H 7.981 7.981 8.118 -0.137 RESID 17 (E): N 119.759 119.759 120.896 -1.137 RESID 17 (E): HA 4.016 4.016 4.222 -0.206 RESID 17 (E): C 179.949 179.949 179.236 0.713 RESID 17 (E): CA 59.195 59.195 59.135 0.060 RESID 17 (E): CB 29.540 29.540 29.794 -0.254 RESID 17 (E): H 8.248 8.248 8.150 0.098 RESID 18 (L): N 119.764 119.764 119.236 0.528 RESID 18 (L): HA 4.081 4.081 4.175 -0.094 RESID 18 (L): C 177.620 177.620 178.970 -1.350 RESID 18 (L): CA 57.678 57.678 57.466 0.212 RESID 18 (L): CB 41.110 41.110 41.631 -0.521 RESID 18 (L): H 8.486 8.486 8.117 0.369 RESID 19 (L): N 123.102 123.102 120.919 2.183 RESID 19 (L): HA 3.662 3.662 3.044 0.618 RESID 19 (L): C 178.343 178.343 178.200 0.143 RESID 19 (L): CA 59.236 59.236 58.178 1.058 RESID 19 (L): CB 40.651 40.651 41.213 -0.562 RESID 19 (L): H 7.870 7.870 7.719 0.151 RESID 20 (E): N 117.884 117.884 118.519 -0.635 RESID 20 (E): HA 3.904 3.904 3.909 -0.005 RESID 20 (E): C 177.707 177.707 179.275 -1.568 RESID 20 (E): CA 59.392 59.392 59.467 -0.075 RESID 20 (E): CB 28.977 28.977 29.360 -0.383 RESID 20 (E): H 7.497 7.497 7.621 -0.124 RESID 21 (V): N 117.709 117.709 119.474 -1.765 RESID 21 (V): HA 3.624 3.624 3.680 -0.056 RESID 21 (V): C 178.523 178.523 177.831 0.692 RESID 21 (V): CA 66.197 66.197 66.442 -0.245 RESID 21 (V): CB 31.147 31.147 31.517 -0.370 RESID 21 (V): H 7.514 7.514 7.541 -0.027 RESID 22 (V): N 121.233 121.233 118.890 2.343 RESID 22 (V): HA 3.446 3.446 3.783 -0.337 RESID 22 (V): C 176.868 176.868 178.390 -1.522 RESID 22 (V): CA 67.013 67.013 65.405 1.608 RESID 22 (V): CB 31.314 31.314 31.034 0.280 RESID 22 (V): H 7.863 7.863 7.404 0.459 RESID 23 (L): N 118.101 118.101 119.256 -1.155 RESID 23 (L): HA 4.065 4.065 4.057 0.008 RESID 23 (L): C 179.701 179.701 178.520 1.181 RESID 23 (L): CA 57.296 57.296 57.850 -0.554 RESID 23 (L): CB 41.704 41.704 41.668 0.036 RESID 23 (L): H 8.151 8.151 8.206 -0.055 RESID 24 (K): N 114.622 114.622 116.245 -1.623 RESID 24 (K): HA 4.137 4.137 4.167 -0.030 RESID 24 (K): C 178.062 178.062 178.388 -0.326 RESID 24 (K): CA 57.368 57.368 57.906 -0.538 RESID 24 (K): CB 32.594 32.594 32.275 0.319 RESID 24 (K): H 7.823 7.823 7.994 -0.171 RESID 25 (S): N 115.474 115.474 116.050 -0.576 RESID 25 (S): HA 4.377 4.377 4.257 0.120 RESID 25 (S): C 174.520 174.520 174.943 -0.423 RESID 25 (S): CA 61.049 61.049 60.624 0.425 RESID 25 (S): CB 63.777 63.777 63.981 -0.204 RESID 25 (S): H 7.798 7.798 7.850 -0.052 RESID 26 (D): N 117.424 117.424 116.689 0.735 RESID 26 (D): HA 4.886 4.886 4.917 -0.031 RESID 26 (D): C 173.521 173.521 173.777 -0.256 RESID 26 (D): CA 52.048 52.048 52.947 -0.899 RESID 26 (D): CB 42.202 42.202 42.392 -0.190 RESID 26 (D): H 7.990 7.990 7.949 0.041 RESID 27 (P): HA 4.645 4.645 4.511 0.134 RESID 27 (P): C 177.016 177.016 176.906 0.110 RESID 27 (P): CA 63.601 63.601 63.419 0.182 RESID 27 (P): CB 32.173 32.173 32.254 -0.081 RESID 28 (N): N 115.839 115.839 117.416 -1.577 RESID 28 (N): HA 4.692 4.692 4.593 0.099 RESID 28 (N): C 175.701 175.701 175.664 0.037 RESID 28 (N): CA 53.472 53.472 54.071 -0.599 RESID 28 (N): CB 39.213 39.213 38.428 0.785 RESID 28 (N): H 8.608 8.608 8.537 0.071 RESID 29 (V): N 120.770 120.770 121.137 -0.367 RESID 29 (V): HA 3.815 3.815 3.861 -0.046 RESID 29 (V): C 175.023 175.023 176.400 -1.377 RESID 29 (V): CA 62.552 62.552 63.709 -1.157 RESID 29 (V): CB 32.147 32.147 31.982 0.165 RESID 29 (V): H 7.428 7.428 7.902 -0.474 RESID 30 (K): N 127.345 127.345 128.225 -0.880 RESID 30 (K): HA 4.479 4.479 4.278 0.201 RESID 30 (K): C 174.777 174.777 176.024 -1.247 RESID 30 (K): CA 55.204 55.204 55.446 -0.242 RESID 30 (K): CB 31.949 31.949 30.124 1.825 RESID 30 (K): H 8.457 8.457 8.291 0.166 RESID 31 (T): N 113.552 113.552 116.267 -2.715 RESID 31 (T): HA 5.723 5.723 4.984 0.739 RESID 31 (T): C 174.593 174.593 174.237 0.356 RESID 31 (T): CA 59.030 59.030 60.916 -1.886 RESID 31 (T): CB 72.206 72.206 69.024 3.182 RESID 31 (T): H 8.164 8.164 8.166 -0.002 RESID 32 (V): N 119.206 119.206 125.872 -6.666 RESID 32 (V): HA 4.405 4.405 4.350 0.055 RESID 32 (V): C 172.663 172.663 174.732 -2.069 RESID 32 (V): CA 61.072 61.072 60.719 0.353 RESID 32 (V): CB 35.051 35.051 34.248 0.803 RESID 32 (V): H 8.615 8.615 8.762 -0.147 RESID 33 (R): N 130.278 130.278 128.986 1.292 RESID 33 (R): HA 5.331 5.331 4.718 0.613 RESID 33 (R): C 173.836 173.836 175.442 -1.606 RESID 33 (R): CA 54.150 54.150 55.832 -1.682 RESID 33 (R): CB 30.028 30.028 29.239 0.789 RESID 33 (R): H 8.996 8.996 8.794 0.202 RESID 34 (T): N 121.695 121.695 120.106 1.589 RESID 34 (T): HA 4.483 4.483 4.620 -0.137 RESID 34 (T): C 169.769 169.769 173.385 -3.616 RESID 34 (T): CA 60.814 60.814 61.564 -0.750 RESID 34 (T): CB 67.402 67.402 71.117 -3.715 RESID 34 (T): H 8.126 8.126 7.945 0.181 RESID 35 (D): N 122.198 122.198 122.192 0.006 RESID 35 (D): HA 4.824 4.824 4.602 0.222 RESID 35 (D): C 174.790 174.790 175.425 -0.635 RESID 35 (D): CA 53.386 53.386 54.183 -0.797 RESID 35 (D): CB 41.848 41.848 41.291 0.557 RESID 35 (D): H 7.983 7.983 8.522 -0.539 RESID 36 (D): N 121.091 121.091 122.892 -1.801 RESID 36 (D): HA 4.593 4.593 4.579 0.014 RESID 36 (D): C 176.189 176.189 176.944 -0.755 RESID 36 (D): CA 53.055 53.055 54.593 -1.538 RESID 36 (D): CB 42.159 42.159 39.643 2.516 RESID 36 (D): H 8.157 8.157 8.342 -0.185 RESID 37 (K): N 125.839 125.839 125.752 0.087 RESID 37 (K): HA 3.722 3.722 3.796 -0.074 RESID 37 (K): C 176.870 176.870 177.757 -0.887 RESID 37 (K): CA 59.404 59.404 59.550 -0.146 RESID 37 (K): CB 32.394 32.394 31.880 0.514 RESID 37 (K): H 8.843 8.843 8.165 0.678 RESID 38 (E): N 118.369 118.369 118.169 0.200 RESID 38 (E): HA 4.007 4.007 3.967 0.040 RESID 38 (E): C 179.502 179.502 178.469 1.033 RESID 38 (E): CA 58.670 58.670 59.010 -0.340 RESID 38 (E): CB 28.474 28.474 28.549 -0.075 RESID 38 (E): H 8.182 8.182 8.705 -0.523 RESID 39 (K): N 121.722 121.722 120.825 0.897 RESID 39 (K): HA 4.165 4.165 4.088 0.077 RESID 39 (K): C 178.500 178.500 178.733 -0.233 RESID 39 (K): CA 57.736 57.736 59.189 -1.453 RESID 39 (K): CB 31.138 31.138 32.220 -1.082 RESID 39 (K): H 7.524 7.524 7.261 0.263 RESID 40 (V): N 117.199 117.199 118.763 -1.564 RESID 40 (V): HA 3.228 3.228 3.908 -0.680 RESID 40 (V): C 177.362 177.362 178.305 -0.943 RESID 40 (V): CA 67.642 67.642 66.164 1.478 RESID 40 (V): CB 30.903 30.903 31.156 -0.253 RESID 40 (V): H 7.883 7.883 8.014 -0.131 RESID 41 (K): N 117.677 117.677 117.958 -0.281 RESID 41 (K): HA 3.442 3.442 3.798 -0.356 RESID 41 (K): C 177.686 177.686 178.735 -1.049 RESID 41 (K): CA 60.809 60.809 59.837 0.972 RESID 41 (K): CB 31.615 31.615 31.391 0.224 RESID 41 (K): H 7.567 7.567 7.522 0.045 RESID 42 (E): N 118.369 118.369 119.805 -1.436 RESID 42 (E): HA 4.007 4.007 4.081 -0.074 RESID 42 (E): C 179.725 179.725 178.573 1.152 RESID 42 (E): CA 59.069 59.069 59.164 -0.095 RESID 42 (E): CB 29.539 29.539 29.657 -0.118 RESID 42 (E): H 7.634 7.634 7.586 0.048 RESID 43 (E): N 117.906 117.906 119.414 -1.508 RESID 43 (E): HA 4.183 4.183 4.150 0.033 RESID 43 (E): C 179.757 179.757 179.276 0.481 RESID 43 (E): CA 58.366 58.366 58.623 -0.258 RESID 43 (E): CB 28.841 28.841 29.659 -0.818 RESID 43 (E): H 8.162 8.162 7.511 0.651 RESID 44 (I): N 122.291 122.291 121.269 1.022 RESID 44 (I): HA 3.612 3.612 3.579 0.033 RESID 44 (I): C 177.101 177.101 177.370 -0.269 RESID 44 (I): CA 66.355 66.355 66.172 0.183 RESID 44 (I): CB 37.460 37.460 38.110 -0.650 RESID 44 (I): H 8.742 8.742 8.521 0.221 RESID 45 (E): N 119.892 119.892 120.123 -0.231 RESID 45 (E): HA 4.058 4.058 3.883 0.175 RESID 45 (E): C 178.991 178.991 178.817 0.174 RESID 45 (E): CA 59.665 59.665 59.964 -0.299 RESID 45 (E): CB 29.161 29.161 29.434 -0.273 RESID 45 (E): H 8.171 8.171 7.913 0.258 RESID 46 (K): N 118.064 118.064 118.576 -0.512 RESID 46 (K): HA 3.982 3.982 4.047 -0.065 RESID 46 (K): C 178.837 178.837 179.042 -0.205 RESID 46 (K): CA 59.741 59.741 59.115 0.626 RESID 46 (K): CB 32.443 32.443 32.260 0.183 RESID 46 (K): H 7.785 7.785 7.486 0.299 RESID 47 (A): N 121.817 121.817 122.299 -0.482 RESID 47 (A): HA 4.031 4.031 4.085 -0.054 RESID 47 (A): C 179.859 179.859 179.281 0.578 RESID 47 (A): CA 55.295 55.295 55.200 0.095 RESID 47 (A): CB 17.656 17.656 18.708 -1.052 RESID 47 (A): H 8.123 8.123 7.782 0.341 RESID 48 (R): N 119.080 119.080 117.823 1.257 RESID 48 (R): HA 4.089 4.089 4.146 -0.057 RESID 48 (R): C 180.155 180.155 178.471 1.684 RESID 48 (R): CA 59.197 59.197 58.096 1.101 RESID 48 (R): CB 29.510 29.510 29.327 0.183 RESID 48 (R): H 8.768 8.768 8.039 0.729 RESID 49 (K): N 119.951 119.951 120.481 -0.530 RESID 49 (K): HA 4.039 4.039 4.100 -0.061 RESID 49 (K): C 178.288 178.288 178.494 -0.206 RESID 49 (K): CA 58.837 58.837 58.725 0.112 RESID 49 (K): CB 32.143 32.143 32.418 -0.275 RESID 49 (K): H 8.037 8.037 7.874 0.163 RESID 50 (Q): N 115.284 115.284 116.186 -0.902 RESID 50 (Q): HA 4.342 4.342 4.233 0.109 RESID 50 (Q): C 176.180 176.180 177.189 -1.009 RESID 50 (Q): CA 55.741 55.741 56.531 -0.790 RESID 50 (Q): CB 29.565 29.565 29.371 0.194 RESID 50 (Q): H 7.740 7.740 7.784 -0.044 RESID 51 (G): N 109.725 109.725 108.991 0.734 RESID 51 (G): C 174.552 174.552 174.567 -0.015 RESID 51 (G): CA 46.363 46.363 45.084 1.279 RESID 51 (G): H 8.027 8.027 7.802 0.225 RESID 52 (R): N 119.064 119.064 120.865 -1.801 RESID 52 (R): HA 4.897 4.897 4.788 0.109 RESID 52 (R): C 173.123 173.123 173.942 -0.819 RESID 52 (R): CA 52.247 52.247 53.059 -0.812 RESID 52 (R): CB 32.366 32.366 31.192 1.174 RESID 52 (R): H 7.969 7.969 7.526 0.443 RESID 53 (P): HA 4.855 4.855 4.654 0.201 RESID 53 (P): C 174.069 174.069 175.749 -1.680 RESID 53 (P): CA 61.818 61.818 62.599 -0.781 RESID 53 (P): CB 32.060 32.060 32.894 -0.834 RESID 54 (I): N 116.301 116.301 118.652 -2.351 RESID 54 (I): HA 5.238 5.238 4.660 0.578 RESID 54 (I): C 171.709 171.709 174.035 -2.326 RESID 54 (I): CA 57.774 57.774 59.707 -1.933 RESID 54 (I): CB 41.558 41.558 40.489 1.069 RESID 54 (I): H 7.920 7.920 7.671 0.249 RESID 55 (V): N 126.302 126.302 130.536 -4.234 RESID 55 (V): HA 4.924 4.924 4.950 -0.026 RESID 55 (V): C 173.624 173.624 175.142 -1.518 RESID 55 (V): CA 59.795 59.795 60.839 -1.044 RESID 55 (V): CB 32.828 32.828 32.395 0.433 RESID 55 (V): H 8.652 8.652 8.414 0.238 RESID 56 (I): N 127.503 127.503 128.418 -0.915 RESID 56 (I): HA 4.664 4.664 5.002 -0.338 RESID 56 (I): C 173.479 173.479 175.506 -2.027 RESID 56 (I): CA 59.007 59.007 58.169 0.838 RESID 56 (I): CB 40.285 40.285 38.197 2.088 RESID 56 (I): H 9.124 9.124 8.089 1.035 RESID 57 (F): N 125.302 125.302 127.797 -2.495 RESID 57 (F): HA 5.216 5.216 5.307 -0.091 RESID 57 (F): C 174.536 174.536 175.801 -1.265 RESID 57 (F): CA 56.961 56.961 57.496 -0.535 RESID 57 (F): CB 40.429 40.429 40.756 -0.327 RESID 57 (F): H 8.971 8.971 8.234 0.737 RESID 58 (I): N 126.472 126.472 123.139 3.333 RESID 58 (I): HA 4.515 4.515 4.408 0.107 RESID 58 (I): C 173.391 173.391 174.495 -1.104 RESID 58 (I): CA 59.090 59.090 59.432 -0.342 RESID 58 (I): CB 41.742 41.742 42.725 -0.983 RESID 58 (I): H 9.248 9.248 9.092 0.156 RESID 59 (R): N 124.681 124.681 124.120 0.561 RESID 59 (R): HA 4.929 4.929 5.159 -0.230 RESID 59 (R): C 178.521 178.521 178.016 0.505 RESID 59 (R): CA 55.742 55.742 54.880 0.862 RESID 59 (R): CB 30.918 30.918 33.106 -2.188 RESID 59 (R): H 8.587 8.587 8.530 0.057 RESID 60 (G): N 108.848 108.848 110.777 -1.929 RESID 60 (G): C 174.775 174.775 174.759 0.016 RESID 60 (G): CA 46.967 46.967 47.427 -0.460 RESID 60 (G): H 7.732 7.732 8.408 -0.676 RESID 61 (A): N 120.877 120.877 123.314 -2.437 RESID 61 (A): HA 4.144 4.144 4.145 -0.001 RESID 61 (A): C 177.769 177.769 179.816 -2.047 RESID 61 (A): CA 53.449 53.449 53.851 -0.402 RESID 61 (A): CB 18.371 18.371 18.467 -0.096 RESID 61 (A): H 7.852 7.852 8.208 -0.356 RESID 62 (Y): HA 4.800 4.800 4.232 0.568 RESID 62 (Y): CA 63.039 63.039 60.258 2.781 RESID 62 (Y): CB 37.440 37.440 37.836 -0.396 RESID 63 (E): HA 3.685 3.685 3.722 -0.037 RESID 63 (E): C 176.251 176.251 177.850 -1.599 RESID 63 (E): CA 59.258 59.258 59.181 0.077 RESID 63 (E): CB 29.412 29.412 29.020 0.392 RESID 64 (E): N 119.209 119.209 118.736 0.473 RESID 64 (E): HA 3.901 3.901 3.868 0.033 RESID 64 (E): C 178.251 178.251 179.215 -0.964 RESID 64 (E): CA 59.212 59.212 58.652 0.560 RESID 64 (E): CB 28.645 28.645 29.121 -0.476 RESID 64 (E): H 8.878 8.878 7.580 1.298 RESID 65 (V): N 116.728 116.728 118.746 -2.018 RESID 65 (V): HA 3.982 3.982 3.773 0.209 RESID 65 (V): C 176.915 176.915 178.164 -1.249 RESID 65 (V): CA 64.609 64.609 65.412 -0.803 RESID 65 (V): CB 31.895 31.895 31.712 0.183 RESID 65 (V): H 7.652 7.652 7.770 -0.118 RESID 66 (V): N 119.462 119.462 119.718 -0.256 RESID 66 (V): HA 3.314 3.314 3.618 -0.304 RESID 66 (V): C 177.142 177.142 177.330 -0.188 RESID 66 (V): CA 67.335 67.335 65.897 1.438 RESID 66 (V): CB 31.430 31.430 31.404 0.027 RESID 66 (V): H 7.896 7.896 7.386 0.510 RESID 67 (R): HA 3.628 3.628 4.053 -0.425 RESID 67 (R): C 177.841 177.841 178.011 -0.170 RESID 67 (R): CA 60.052 60.052 59.702 0.350 RESID 67 (R): CB 29.393 29.393 30.083 -0.690 RESID 68 (D): N 118.316 118.316 118.143 0.173 RESID 68 (D): HA 4.361 4.361 4.509 -0.148 RESID 68 (D): C 178.945 178.945 178.328 0.617 RESID 68 (D): CA 57.311 57.311 57.390 -0.079 RESID 68 (D): CB 41.514 41.514 40.870 0.644 RESID 68 (D): H 7.625 7.625 7.757 -0.132 RESID 69 (I): N 119.231 119.231 119.775 -0.544 RESID 69 (I): HA 3.630 3.630 3.761 -0.131 RESID 69 (I): C 177.138 177.138 178.109 -0.971 RESID 69 (I): CA 64.540 64.540 64.636 -0.096 RESID 69 (I): CB 37.050 37.050 37.989 -0.939 RESID 69 (I): H 8.113 8.113 7.375 0.738 RESID 70 (V): N 120.164 120.164 119.857 0.307 RESID 70 (V): HA 3.417 3.417 3.566 -0.149 RESID 70 (V): C 177.079 177.079 177.903 -0.824 RESID 70 (V): CA 67.274 67.274 67.450 -0.176 RESID 70 (V): CB 31.258 31.258 31.109 0.149 RESID 70 (V): H 8.478 8.478 8.055 0.423 RESID 71 (E): N 118.293 118.293 119.776 -1.483 RESID 71 (E): HA 4.054 4.054 3.926 0.128 RESID 71 (E): C 179.009 179.009 178.877 0.132 RESID 71 (E): CA 59.416 59.416 59.739 -0.323 RESID 71 (E): CB 28.822 28.822 29.452 -0.630 RESID 71 (E): H 8.152 8.152 7.761 0.391 RESID 72 (Y): N 120.091 120.091 120.395 -0.304 RESID 72 (Y): HA 4.162 4.162 4.127 0.035 RESID 72 (Y): C 176.404 176.404 177.150 -0.746 RESID 72 (Y): CA 61.132 61.132 61.470 -0.338 RESID 72 (Y): CB 38.137 38.137 38.457 -0.320 RESID 72 (Y): H 7.959 7.959 7.537 0.422 RESID 73 (A): N 120.133 120.133 120.983 -0.850 RESID 73 (A): HA 3.630 3.630 3.958 -0.328 RESID 73 (A): C 179.182 179.182 179.818 -0.636 RESID 73 (A): CA 55.112 55.112 55.264 -0.152 RESID 73 (A): CB 18.191 18.191 18.188 0.003 RESID 73 (A): H 8.604 8.604 8.276 0.328 RESID 74 (Q): N 115.553 115.553 116.903 -1.350 RESID 74 (Q): HA 4.138 4.138 4.041 0.097 RESID 74 (Q): C 180.595 180.595 178.640 1.955 RESID 74 (Q): CA 59.095 59.095 58.044 1.051 RESID 74 (Q): CB 28.575 28.575 28.709 -0.134 RESID 74 (Q): H 8.619 8.619 7.973 0.646 RESID 75 (K): N 122.396 122.396 119.605 2.791 RESID 75 (K): HA 4.028 4.028 4.032 -0.004 RESID 75 (K): C 178.521 178.521 178.486 0.035 RESID 75 (K): CA 59.058 59.058 58.283 0.775 RESID 75 (K): CB 31.599 31.599 32.047 -0.448 RESID 75 (K): H 8.123 8.123 7.697 0.426 RESID 76 (E): N 116.294 116.294 115.331 0.963 RESID 76 (E): HA 4.099 4.099 4.282 -0.183 RESID 76 (E): C 175.957 175.957 176.625 -0.668 RESID 76 (E): CA 55.605 55.605 55.432 0.173 RESID 76 (E): CB 29.824 29.824 28.714 1.110 RESID 76 (E): H 7.450 7.450 7.580 -0.130 RESID 77 (G): N 107.446 107.446 106.886 0.560 RESID 77 (G): C 174.520 174.520 174.588 -0.068 RESID 77 (G): CA 45.807 45.807 45.768 0.039 RESID 77 (G): H 7.763 7.763 7.479 0.284 RESID 78 (L): N 120.179 120.179 119.279 0.900 RESID 78 (L): HA 4.388 4.388 4.499 -0.111 RESID 78 (L): C 175.914 175.914 176.760 -0.846 RESID 78 (L): CA 53.472 53.472 53.961 -0.488 RESID 78 (L): CB 41.889 41.889 42.755 -0.866 RESID 78 (L): H 7.930 7.930 7.815 0.115 RESID 79 (R): N 122.207 122.207 124.065 -1.858 RESID 79 (R): HA 4.397 4.397 4.226 0.171 RESID 79 (R): C 174.960 174.960 174.663 0.297 RESID 79 (R): CA 55.648 55.648 55.156 0.492 RESID 79 (R): CB 30.476 30.476 29.829 0.647 RESID 79 (R): H 8.241 8.241 8.280 -0.039 RESID 80 (V): N 123.333 123.333 126.839 -3.506 RESID 80 (V): HA 5.295 5.295 4.484 0.811 RESID 80 (V): C 174.048 174.048 174.230 -0.182 RESID 80 (V): CA 60.041 60.041 62.038 -1.997 RESID 80 (V): CB 34.305 34.305 32.773 1.532 RESID 80 (V): H 8.359 8.359 8.516 -0.157 RESID 81 (L): N 128.719 128.719 130.084 -1.365 RESID 81 (L): HA 5.104 5.104 5.163 -0.059 RESID 81 (L): C 174.484 174.484 174.653 -0.169 RESID 81 (L): CA 54.120 54.120 53.598 0.522 RESID 81 (L): CB 44.955 44.955 45.850 -0.895 RESID 81 (L): H 8.650 8.650 8.928 -0.278 RESID 82 (V): N 122.487 122.487 123.027 -0.540 RESID 82 (V): HA 5.097 5.097 4.513 0.584 RESID 82 (V): C 174.525 174.525 174.646 -0.121 RESID 82 (V): CA 60.285 60.285 60.759 -0.474 RESID 82 (V): CB 34.789 34.789 32.421 2.368 RESID 82 (V): H 8.781 8.781 8.374 0.407 RESID 83 (I): N 128.082 128.082 128.463 -0.381 RESID 83 (I): HA 4.930 4.930 4.625 0.305 RESID 83 (I): C 172.925 172.925 174.942 -2.017 RESID 83 (I): CA 59.941 59.941 60.672 -0.731 RESID 83 (I): CB 40.186 40.186 37.778 2.409 RESID 83 (I): H 9.527 9.527 8.515 1.012 RESID 84 (K): N 128.493 128.493 126.244 2.249 RESID 84 (K): HA 5.048 5.048 5.267 -0.219 RESID 84 (K): C 174.027 174.027 175.454 -1.427 RESID 84 (K): CA 53.253 53.253 53.768 -0.515 RESID 84 (K): CB 34.652 34.652 36.127 -1.474 RESID 84 (K): H 8.721 8.721 9.086 -0.365 RESID 85 (V): N 126.729 126.729 125.051 1.678 RESID 85 (V): HA 4.736 4.736 4.220 0.516 RESID 85 (V): C 175.935 175.935 175.670 0.265 RESID 85 (V): CA 60.200 60.200 61.914 -1.714 RESID 85 (V): CB 30.847 30.847 32.156 -1.309 RESID 85 (V): H 8.643 8.643 8.077 0.566 RESID 86 (A): N 132.930 132.930 129.747 3.183 RESID 86 (A): HA 4.430 4.430 4.484 -0.054 RESID 86 (A): C 175.635 175.635 176.955 -1.320 RESID 86 (A): CA 51.504 51.504 52.268 -0.764 RESID 86 (A): CB 20.821 20.821 19.950 0.872 RESID 86 (A): H 8.835 8.835 8.606 0.229 RESID 87 (Q): N 118.719 118.719 120.318 -1.599 RESID 87 (Q): HA 4.469 4.469 4.350 0.119 RESID 87 (Q): C 175.949 175.949 175.973 -0.024 RESID 87 (Q): CA 55.260 55.260 56.054 -0.794 RESID 87 (Q): CB 30.432 30.432 29.874 0.558 RESID 87 (Q): H 8.570 8.570 8.582 -0.012 RESID 88 (D): HA 4.480 4.480 4.459 0.021 RESID 88 (D): CA 55.454 55.454 55.892 -0.438 RESID 88 (D): CB 41.204 41.204 41.113 0.091 RESID 89 (Q): HA 4.047 4.047 3.767 0.280 RESID 89 (Q): CA 56.687 56.687 58.515 -1.828 RESID 89 (Q): CB 27.850 27.850 27.113 0.737 RESID 92 (L): N 125.291 125.291 120.312 4.979 RESID 92 (L): HA 4.201 4.201 4.084 0.117 RESID 92 (L): CA 55.057 55.057 57.543 -2.486 RESID 92 (L): CB 42.046 42.046 41.589 0.458 RESID 92 (L): H 8.277 8.277 7.991 0.286 RESID 93 (E): CB 29.756 29.756 29.358 0.398 RESID 94 (R): HA 4.049 4.049 4.103 -0.054 RESID 94 (R): C 178.544 178.544 178.459 0.085 RESID 94 (R): CA 58.607 58.607 58.977 -0.370 RESID 94 (R): CB 29.614 29.614 29.726 -0.112 RESID 95 (F): N 117.407 117.407 119.076 -1.669 RESID 95 (F): HA 4.375 4.375 4.322 0.053 RESID 95 (F): CA 60.231 60.231 60.497 -0.266 RESID 95 (F): CB 37.942 37.942 39.324 -1.382 RESID 95 (F): H 8.419 8.419 7.752 0.667 RESID 96 (Y): HA 3.808 3.808 3.974 -0.166 RESID 96 (Y): C 177.728 177.728 177.288 0.440 RESID 96 (Y): CA 63.156 63.156 61.792 1.364 RESID 96 (Y): CB 37.700 37.700 38.563 -0.863 RESID 97 (E): N 119.054 119.054 118.574 0.480 RESID 97 (E): HA 4.063 4.063 3.798 0.265 RESID 97 (E): C 179.071 179.071 178.790 0.281 RESID 97 (E): CA 58.760 58.760 59.568 -0.808 RESID 97 (E): CB 29.172 29.172 29.525 -0.353 RESID 97 (E): H 7.858 7.858 8.227 -0.369 RESID 98 (Q): N 119.385 119.385 118.093 1.292 RESID 98 (Q): HA 3.901 3.901 3.966 -0.065 RESID 98 (Q): C 177.599 177.599 178.896 -1.297 RESID 98 (Q): CA 58.311 58.311 58.277 0.034 RESID 98 (Q): CB 27.766 27.766 28.146 -0.380 RESID 98 (Q): H 7.747 7.747 7.602 0.145 RESID 99 (L): N 118.348 118.348 120.378 -2.030 RESID 99 (L): HA 4.019 4.019 3.818 0.201 RESID 99 (L): C 178.669 178.669 178.737 -0.068 RESID 99 (L): CA 57.430 57.430 57.928 -0.499 RESID 99 (L): CB 41.503 41.503 41.339 0.164 RESID 99 (L): H 7.891 7.891 7.510 0.381 RESID 100 (K): N 118.332 118.332 118.153 0.179 RESID 100 (K): HA 4.509 4.509 4.184 0.325 RESID 100 (K): C 180.846 180.846 179.200 1.646 RESID 100 (K): CA 59.088 59.088 57.928 1.160 RESID 100 (K): CB 32.269 32.269 31.814 0.455 RESID 100 (K): H 7.560 7.560 7.456 0.104 RESID 101 (K): N 121.944 121.944 119.146 2.798 RESID 101 (K): HA 4.072 4.072 4.119 -0.047 RESID 101 (K): C 177.707 177.707 177.650 0.057 RESID 101 (K): CA 58.871 58.871 58.469 0.402 RESID 101 (K): CB 32.095 32.095 32.523 -0.428 RESID 101 (K): H 7.959 7.959 7.851 0.108 RESID 102 (D): N 118.788 118.788 117.722 1.066 RESID 102 (D): HA 4.694 4.694 4.440 0.254 RESID 102 (D): C 176.359 176.359 177.294 -0.935 RESID 102 (D): CA 54.579 54.579 55.399 -0.820 RESID 102 (D): CB 40.574 40.574 41.822 -1.248 RESID 102 (D): H 7.893 7.893 7.694 0.199 RESID 103 (G): N 107.024 107.024 106.136 0.888 RESID 103 (G): C 174.328 174.328 173.493 0.835 RESID 103 (G): CA 45.345 45.345 44.662 0.683 RESID 103 (G): H 7.866 7.866 7.999 -0.133 RESID 104 (V): N 123.060 123.060 120.173 2.887 RESID 104 (V): HA 3.973 3.973 4.210 -0.237 RESID 104 (V): C 175.023 175.023 174.475 0.548 RESID 104 (V): CA 61.878 61.878 61.062 0.816 RESID 104 (V): CB 32.088 32.088 32.479 -0.391 RESID 104 (V): H 7.955 7.955 8.021 -0.066 RESID 105 (D): N 127.987 127.987 125.622 2.365 RESID 105 (D): HA 4.575 4.575 4.743 -0.168 RESID 105 (D): C 173.624 173.624 174.563 -0.939 RESID 105 (D): CA 54.087 54.087 53.917 0.170 RESID 105 (D): CB 40.660 40.660 42.984 -2.324 RESID 105 (D): H 8.399 8.399 8.042 0.357 RESID 106 (V): N 125.798 125.798 121.505 4.293 RESID 106 (V): HA 4.815 4.815 4.649 0.166 RESID 106 (V): C 174.902 174.902 175.486 -0.584 RESID 106 (V): CA 60.194 60.194 60.478 -0.284 RESID 106 (V): CB 34.179 34.179 34.868 -0.689 RESID 106 (V): H 7.550 7.550 8.314 -0.764 RESID 107 (R): N 128.099 128.099 126.825 1.274 RESID 107 (R): HA 4.876 4.876 4.804 0.072 RESID 107 (R): C 173.815 173.815 174.710 -0.895 RESID 107 (R): CA 53.386 53.386 53.080 0.306 RESID 107 (R): CB 31.195 31.195 30.569 0.626 RESID 107 (R): H 9.132 9.132 9.047 0.085 RESID 108 (V): N 123.979 123.979 122.982 0.997 RESID 108 (V): HA 4.942 4.942 5.212 -0.270 RESID 108 (V): C 175.854 175.854 176.726 -0.872 RESID 108 (V): CA 60.017 60.017 60.795 -0.779 RESID 108 (V): CB 32.844 32.844 31.632 1.212 RESID 108 (V): H 8.561 8.561 8.729 -0.168 RESID 109 (T): N 120.144 120.144 116.099 4.045 RESID 109 (T): HA 4.815 4.815 4.384 0.431 RESID 109 (T): C 171.867 171.867 175.412 -3.545 RESID 109 (T): CA 59.613 59.613 61.971 -2.358 RESID 109 (T): CB 69.720 69.720 70.326 -0.606 RESID 109 (T): H 8.803 8.803 8.052 0.751 RESID 110 (D): N 123.212 123.212 122.785 0.427 RESID 110 (D): HA 4.969 4.969 4.322 0.647 RESID 110 (D): C 175.739 175.739 175.179 0.560 RESID 110 (D): CA 53.243 53.243 57.015 -3.772 RESID 110 (D): CB 41.351 41.351 39.446 1.905 RESID 110 (D): H 8.363 8.363 8.577 -0.214 RESID 111 (N): N 116.298 116.298 121.580 -5.282 RESID 111 (N): HA 4.876 4.876 4.694 0.182 RESID 111 (N): C 174.756 174.756 176.368 -1.612 RESID 111 (N): CA 52.132 52.132 52.984 -0.852 RESID 111 (N): CB 40.765 40.765 39.285 1.480 RESID 111 (N): H 8.085 8.085 8.162 -0.077 RESID 112 (E): HA 3.848 3.848 3.977 -0.129 RESID 112 (E): C 177.016 177.016 178.064 -1.048 RESID 112 (E): CA 59.480 59.480 59.377 0.103 RESID 112 (E): CB 29.674 29.674 28.919 0.754 RESID 113 (D): N 121.033 121.033 119.653 1.380 RESID 113 (D): HA 4.413 4.413 4.321 0.092 RESID 113 (D): C 178.988 178.988 178.187 0.801 RESID 113 (D): CA 57.855 57.855 57.632 0.223 RESID 113 (D): CB 40.502 40.502 40.486 0.016 RESID 113 (D): H 8.219 8.219 8.417 -0.198 RESID 114 (E): N 121.280 121.280 120.338 0.942 RESID 114 (E): HA 4.065 4.065 4.012 0.053 RESID 114 (E): C 178.776 178.776 178.135 0.641 RESID 114 (E): CA 58.714 58.714 59.206 -0.492 RESID 114 (E): CB 29.213 29.213 28.988 0.225 RESID 114 (E): H 8.296 8.296 8.421 -0.125 RESID 115 (A): N 120.924 120.924 122.064 -1.140 RESID 115 (A): HA 3.838 3.838 4.034 -0.196 RESID 115 (A): C 178.502 178.502 179.508 -1.006 RESID 115 (A): CA 55.638 55.638 55.231 0.407 RESID 115 (A): CB 18.497 18.497 18.247 0.250 RESID 115 (A): H 7.853 7.853 7.917 -0.064 RESID 116 (K): N 116.616 116.616 118.016 -1.400 RESID 116 (K): HA 3.719 3.719 3.986 -0.267 RESID 116 (K): C 178.097 178.097 178.973 -0.876 RESID 116 (K): CA 60.752 60.752 59.482 1.270 RESID 116 (K): CB 32.555 32.555 32.294 0.261 RESID 116 (K): H 8.091 8.091 8.035 0.056 RESID 117 (K): N 118.990 118.990 119.143 -0.153 RESID 117 (K): HA 3.911 3.911 3.980 -0.069 RESID 117 (K): C 179.186 179.186 179.223 -0.037 RESID 117 (K): CA 59.571 59.571 59.503 0.068 RESID 117 (K): CB 32.520 32.520 32.249 0.271 RESID 117 (K): H 7.742 7.742 7.432 0.310 RESID 118 (R): N 117.441 117.441 118.534 -1.093 RESID 118 (R): HA 4.140 4.140 4.001 0.139 RESID 118 (R): C 178.921 178.921 178.745 0.176 RESID 118 (R): CA 57.671 57.671 58.323 -0.652 RESID 118 (R): CB 29.661 29.661 29.670 -0.009 RESID 118 (R): H 8.468 8.468 7.681 0.787 RESID 119 (L): N 120.100 120.100 119.682 0.418 RESID 119 (L): HA 3.960 3.960 3.945 0.015 RESID 119 (L): C 177.554 177.554 178.782 -1.228 RESID 119 (L): CA 57.881 57.881 58.414 -0.533 RESID 119 (L): CB 41.889 41.889 41.146 0.743 RESID 119 (L): H 8.322 8.322 8.129 0.193 RESID 120 (K): N 118.238 118.238 119.633 -1.395 RESID 120 (K): HA 3.822 3.822 3.923 -0.101 RESID 120 (K): C 178.703 178.703 178.903 -0.200 RESID 120 (K): CA 60.346 60.346 59.515 0.831 RESID 120 (K): CB 32.236 32.236 32.047 0.189 RESID 120 (K): H 7.990 7.990 7.924 0.066 RESID 121 (E): HA 4.022 4.022 4.211 -0.189 RESID 121 (E): C 177.769 177.769 179.347 -1.578 RESID 121 (E): CA 58.922 58.922 59.204 -0.282 RESID 121 (E): CB 29.454 29.454 29.477 -0.023 RESID 122 (L): N 119.454 119.454 119.243 0.211 RESID 122 (L): HA 4.133 4.133 4.220 -0.087 RESID 122 (L): C 178.991 178.991 179.195 -0.204 RESID 122 (L): CA 57.326 57.326 57.245 0.081 RESID 122 (L): CB 41.679 41.679 41.884 -0.205 RESID 122 (L): H 7.930 7.930 8.067 -0.137 RESID 123 (L): N 117.862 117.862 119.454 -1.592 RESID 123 (L): HA 4.067 4.067 3.984 0.083 RESID 123 (L): C 179.178 179.178 179.573 -0.395 RESID 123 (L): CA 56.920 56.920 58.230 -1.310 RESID 123 (L): CB 41.210 41.210 41.128 0.082 RESID 123 (L): H 8.095 8.095 7.731 0.364 RESID 124 (E): N 118.975 118.975 119.748 -0.773 RESID 124 (E): HA 4.129 4.129 4.079 0.050 RESID 124 (E): C 177.777 177.777 177.215 0.562 RESID 124 (E): CA 58.087 58.087 59.069 -0.982 RESID 124 (E): CB 29.540 29.540 29.440 0.100 RESID 124 (E): H 7.930 7.930 7.965 -0.035 RESID 125 (K): N 118.933 118.933 115.877 3.056 RESID 125 (K): HA 4.337 4.337 4.522 -0.185 RESID 125 (K): C 178.188 178.188 175.842 2.346 RESID 125 (K): CA 56.980 56.980 55.363 1.617 RESID 125 (K): CB 32.608 32.608 32.323 0.285 RESID 125 (K): H 7.729 7.729 7.851 -0.122 RESID 126 (V): N 117.933 117.933 118.520 -0.587 RESID 126 (V): HA 4.022 4.022 3.537 0.485 RESID 126 (V): C 176.947 176.947 174.615 2.332 RESID 126 (V): CA 63.641 63.641 63.845 -0.204 RESID 126 (V): CB 31.859 31.859 31.159 0.700 RESID 126 (V): H 8.044 8.044 7.612 0.432 RESID 127 (G): N 109.813 109.813 103.542 6.271 RESID 127 (G): C 174.264 174.264 172.643 1.621 RESID 127 (G): CA 45.279 45.279 45.111 0.168 RESID 127 (G): H 8.279 8.279 8.262 0.017 RESID 128 (S): N 115.185 115.185 114.082 1.103 RESID 128 (S): HA 4.462 4.462 4.247 0.215 RESID 128 (S): C 174.775 174.775 173.787 0.988 RESID 128 (S): CA 58.739 58.739 59.463 -0.724 RESID 128 (S): CB 63.850 63.850 63.212 0.638 RESID 128 (S): H 8.048 8.048 8.092 -0.044 RESID 129 (L): N 123.060 123.060 113.222 9.838 RESID 129 (L): HA 4.298 4.298 4.645 -0.347 RESID 129 (L): C 177.313 177.313 175.647 1.666 RESID 129 (L): CA 55.158 55.158 55.269 -0.111 RESID 129 (L): CB 41.837 41.837 43.309 -1.472 RESID 129 (L): H 8.147 8.147 8.011 0.136 RESID 130 (E): N 120.088 120.088 122.444 -2.356 RESID 130 (E): HA 4.181 4.181 4.249 -0.068 RESID 130 (E): C 176.148 176.148 174.711 1.437 RESID 130 (E): CA 56.726 56.726 56.360 0.366 RESID 130 (E): CB 30.026 30.026 28.688 1.338 RESID 130 (E): H 8.242 8.242 8.456 -0.214 N HA C CA CB H RESID 3 (T): ----- -0.474 -0.953 3.137 0.505 ----- RESID 4 (V): 2.708 -0.043 -1.142 -0.785 0.355 0.298 RESID 5 (V): 2.160 -0.546 -0.911 0.542 -0.325 0.403 RESID 6 (I): -1.390 0.018 -2.185 0.118 1.394 1.183 RESID 7 (V): -0.151 0.432 -1.337 -1.173 1.145 1.037 RESID 8 (V): -2.421 -0.027 0.811 -0.265 -0.131 -0.015 RESID 9 (S): -1.791 -0.123 1.108 0.504 -0.229 -0.309 RESID 10 (N): ----- 0.374 1.351 -0.733 -0.248 ----- RESID 11 (D): 1.053 0.148 0.069 -1.706 0.395 0.590 RESID 12 (E): 0.420 -0.358 -0.180 1.301 -0.144 0.245 RESID 13 (R): -0.283 -0.273 0.228 -0.097 -1.389 0.401 RESID 14 (I): -1.903 -0.257 -0.014 0.651 -0.952 -0.482 RESID 15 (L): -2.355 -0.187 -1.292 0.145 -0.328 -0.080 RESID 16 (E): -1.363 -0.174 0.337 -0.186 0.140 -0.137 RESID 17 (E): -1.137 -0.206 0.713 0.060 -0.254 0.098 RESID 18 (L): 0.528 -0.094 -1.350 0.212 -0.521 0.369 RESID 19 (L): 2.183 0.618 0.143 1.058 -0.562 0.151 RESID 20 (E): -0.635 -0.005 -1.568 -0.075 -0.383 -0.124 RESID 21 (V): -1.765 -0.056 0.692 -0.245 -0.370 -0.027 RESID 22 (V): 2.343 -0.337 -1.522 1.608 0.280 0.459 RESID 23 (L): -1.155 0.008 1.181 -0.554 0.036 -0.055 RESID 24 (K): -1.623 -0.030 -0.326 -0.538 0.319 -0.171 RESID 25 (S): -0.576 0.120 -0.423 0.425 -0.204 -0.052 RESID 26 (D): 0.735 -0.031 -0.256 -0.899 -0.190 0.041 RESID 27 (P): ----- 0.134 0.110 0.182 -0.081 ----- RESID 28 (N): -1.577 0.099 0.037 -0.599 0.785 0.071 RESID 29 (V): -0.367 -0.046 -1.377 -1.157 0.165 -0.474 RESID 30 (K): -0.880 0.201 -1.247 -0.242 1.825 0.166 RESID 31 (T): -2.715 0.739 0.356 -1.886 3.182 -0.002 RESID 32 (V): -6.666 0.055 -2.069 0.353 0.803 -0.147 RESID 33 (R): 1.292 0.613 -1.606 -1.682 0.789 0.202 RESID 34 (T): 1.589 -0.137 -3.616 -0.750 -3.715 0.181 RESID 35 (D): 0.006 0.222 -0.635 -0.797 0.557 -0.539 RESID 36 (D): -1.801 0.014 -0.755 -1.538 2.516 -0.185 RESID 37 (K): 0.087 -0.074 -0.887 -0.146 0.514 0.678 RESID 38 (E): 0.200 0.040 1.033 -0.340 -0.075 -0.523 RESID 39 (K): 0.897 0.077 -0.233 -1.453 -1.082 0.263 RESID 40 (V): -1.564 -0.680 -0.943 1.478 -0.253 -0.131 RESID 41 (K): -0.281 -0.356 -1.049 0.972 0.224 0.045 RESID 42 (E): -1.436 -0.074 1.152 -0.095 -0.118 0.048 RESID 43 (E): -1.508 0.033 0.481 -0.258 -0.818 0.651 RESID 44 (I): 1.022 0.033 -0.269 0.183 -0.650 0.221 RESID 45 (E): -0.231 0.175 0.174 -0.299 -0.273 0.258 RESID 46 (K): -0.512 -0.065 -0.205 0.626 0.183 0.299 RESID 47 (A): -0.482 -0.054 0.578 0.095 -1.052 0.341 RESID 48 (R): 1.257 -0.057 1.684 1.101 0.183 0.729 RESID 49 (K): -0.530 -0.061 -0.206 0.112 -0.275 0.163 RESID 50 (Q): -0.902 0.109 -1.009 -0.790 0.194 -0.044 RESID 51 (G): 0.734 ----- -0.015 1.279 ----- 0.225 RESID 52 (R): -1.801 0.109 -0.819 -0.812 1.174 0.443 RESID 53 (P): ----- 0.201 -1.680 -0.781 -0.834 ----- RESID 54 (I): -2.351 0.578 -2.326 -1.933 1.069 0.249 RESID 55 (V): -4.234 -0.026 -1.518 -1.044 0.433 0.238 RESID 56 (I): -0.915 -0.338 -2.027 0.838 2.088 1.035 RESID 57 (F): -2.495 -0.091 -1.265 -0.535 -0.327 0.737 RESID 58 (I): 3.333 0.107 -1.104 -0.342 -0.983 0.156 RESID 59 (R): 0.561 -0.230 0.505 0.862 -2.188 0.057 RESID 60 (G): -1.929 ----- 0.016 -0.460 ----- -0.676 RESID 61 (A): -2.437 -0.001 -2.047 -0.402 -0.096 -0.356 RESID 62 (Y): ----- 0.568 ----- 2.781 -0.396 ----- RESID 63 (E): ----- -0.037 -1.599 0.077 0.392 ----- RESID 64 (E): 0.473 0.033 -0.964 0.560 -0.476 1.298 RESID 65 (V): -2.018 0.209 -1.249 -0.803 0.183 -0.118 RESID 66 (V): -0.256 -0.304 -0.188 1.438 0.027 0.510 RESID 67 (R): ----- -0.425 -0.170 0.350 -0.690 ----- RESID 68 (D): 0.173 -0.148 0.617 -0.079 0.644 -0.132 RESID 69 (I): -0.544 -0.131 -0.971 -0.096 -0.939 0.738 RESID 70 (V): 0.307 -0.149 -0.824 -0.176 0.149 0.423 RESID 71 (E): -1.483 0.128 0.132 -0.323 -0.630 0.391 RESID 72 (Y): -0.304 0.035 -0.746 -0.338 -0.320 0.422 RESID 73 (A): -0.850 -0.328 -0.636 -0.152 0.003 0.328 RESID 74 (Q): -1.350 0.097 1.955 1.051 -0.134 0.646 RESID 75 (K): 2.791 -0.004 0.035 0.775 -0.448 0.426 RESID 76 (E): 0.963 -0.183 -0.668 0.173 1.110 -0.130 RESID 77 (G): 0.560 ----- -0.068 0.039 ----- 0.284 RESID 78 (L): 0.900 -0.111 -0.846 -0.488 -0.866 0.115 RESID 79 (R): -1.858 0.171 0.297 0.492 0.647 -0.039 RESID 80 (V): -3.506 0.811 -0.182 -1.997 1.532 -0.157 RESID 81 (L): -1.365 -0.059 -0.169 0.522 -0.895 -0.278 RESID 82 (V): -0.540 0.584 -0.121 -0.474 2.368 0.407 RESID 83 (I): -0.381 0.305 -2.017 -0.731 2.409 1.012 RESID 84 (K): 2.249 -0.219 -1.427 -0.515 -1.474 -0.365 RESID 85 (V): 1.678 0.516 0.265 -1.714 -1.309 0.566 RESID 86 (A): 3.183 -0.054 -1.320 -0.764 0.872 0.229 RESID 87 (Q): -1.599 0.119 -0.024 -0.794 0.558 -0.012 RESID 88 (D): ----- 0.021 ----- -0.438 0.091 ----- RESID 89 (Q): ----- 0.280 ----- -1.828 0.737 ----- RESID 92 (L): 4.979 0.117 ----- -2.486 0.458 0.286 RESID 93 (E): ----- ----- ----- ----- 0.398 ----- RESID 94 (R): ----- -0.054 0.085 -0.370 -0.112 ----- RESID 95 (F): -1.669 0.053 ----- -0.266 -1.382 0.667 RESID 96 (Y): ----- -0.166 0.440 1.364 -0.863 ----- RESID 97 (E): 0.480 0.265 0.281 -0.808 -0.353 -0.369 RESID 98 (Q): 1.292 -0.065 -1.297 0.034 -0.380 0.145 RESID 99 (L): -2.030 0.201 -0.068 -0.499 0.164 0.381 RESID 100 (K): 0.179 0.325 1.646 1.160 0.455 0.104 RESID 101 (K): 2.798 -0.047 0.057 0.402 -0.428 0.108 RESID 102 (D): 1.066 0.254 -0.935 -0.820 -1.248 0.199 RESID 103 (G): 0.888 ----- 0.835 0.683 ----- -0.133 RESID 104 (V): 2.887 -0.237 0.548 0.816 -0.391 -0.066 RESID 105 (D): 2.365 -0.168 -0.939 0.170 -2.324 0.357 RESID 106 (V): 4.293 0.166 -0.584 -0.284 -0.689 -0.764 RESID 107 (R): 1.274 0.072 -0.895 0.306 0.626 0.085 RESID 108 (V): 0.997 -0.270 -0.872 -0.779 1.212 -0.168 RESID 109 (T): 4.045 0.431 -3.545 -2.358 -0.606 0.751 RESID 110 (D): 0.427 0.647 0.560 -3.772 1.905 -0.214 RESID 111 (N): -5.282 0.182 -1.612 -0.852 1.480 -0.077 RESID 112 (E): ----- -0.129 -1.048 0.103 0.754 ----- RESID 113 (D): 1.380 0.092 0.801 0.223 0.016 -0.198 RESID 114 (E): 0.942 0.053 0.641 -0.492 0.225 -0.125 RESID 115 (A): -1.140 -0.196 -1.006 0.407 0.250 -0.064 RESID 116 (K): -1.400 -0.267 -0.876 1.270 0.261 0.056 RESID 117 (K): -0.153 -0.069 -0.037 0.068 0.271 0.310 RESID 118 (R): -1.093 0.139 0.176 -0.652 -0.009 0.787 RESID 119 (L): 0.418 0.015 -1.228 -0.533 0.743 0.193 RESID 120 (K): -1.395 -0.101 -0.200 0.831 0.189 0.066 RESID 121 (E): ----- -0.189 -1.578 -0.282 -0.023 ----- RESID 122 (L): 0.211 -0.087 -0.204 0.081 -0.205 -0.137 RESID 123 (L): -1.592 0.083 -0.395 -1.310 0.082 0.364 RESID 124 (E): -0.773 0.050 0.562 -0.982 0.100 -0.035 RESID 125 (K): 3.056 -0.185 2.346 1.617 0.285 -0.122 RESID 126 (V): -0.587 0.485 2.332 -0.204 0.700 0.432 RESID 127 (G): 6.271 ----- 1.621 0.168 ----- 0.017 RESID 128 (S): 1.103 0.215 0.988 -0.724 0.638 -0.044 RESID 129 (L): 9.838 -0.347 1.666 -0.111 -1.472 0.136 RESID 130 (E): -2.356 -0.068 1.437 0.366 1.338 -0.214 DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 112 Average Difference: 0.037 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 120 Average Difference: -0.022 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 120 Average Difference: 0.340 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 126 Average Difference: 0.159 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 121 Average Difference: -0.061 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 112 Average Difference: -0.156 +/- 0.379 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.596 -0.277 RESID 3 (T): HA 4.820 4.820 4.202 0.618 RESID 3 (T): C 172.374 172.374 174.100 -1.726 RESID 3 (T): CA 62.760 62.760 63.982 -1.222 RESID 3 (T): CB 71.441 71.441 69.568 1.873 RESID 4 (V): N 126.881 126.881 126.932 -0.051 RESID 4 (V): HA 4.568 4.568 4.477 0.091 RESID 4 (V): C 173.116 173.116 174.675 -1.559 RESID 4 (V): CA 60.455 60.455 61.677 -1.222 RESID 4 (V): CB 33.800 33.800 32.101 1.699 RESID 4 (V): H 9.097 9.097 8.699 0.398 RESID 5 (V): N 127.172 127.172 123.347 3.825 RESID 5 (V): HA 4.887 4.887 5.402 -0.515 RESID 5 (V): C 174.091 174.091 175.052 -0.961 RESID 5 (V): CA 60.118 60.118 59.316 0.802 RESID 5 (V): CB 32.935 32.935 34.351 -1.416 RESID 5 (V): H 8.811 8.811 8.817 -0.006 RESID 6 (I): N 127.577 127.577 127.034 0.543 RESID 6 (I): HA 4.620 4.620 4.463 0.157 RESID 6 (I): C 173.328 173.328 175.394 -2.066 RESID 6 (I): CA 59.832 59.832 58.213 1.619 RESID 6 (I): CB 39.930 39.930 37.320 2.610 RESID 6 (I): H 9.210 9.210 8.442 0.768 RESID 7 (V): N 129.024 129.024 129.424 -0.400 RESID 7 (V): HA 4.805 4.805 4.432 0.373 RESID 7 (V): C 173.561 173.561 175.088 -1.527 RESID 7 (V): CA 60.849 60.849 61.795 -0.946 RESID 7 (V): CB 32.360 32.360 31.019 1.341 RESID 7 (V): H 9.294 9.294 8.214 1.080 RESID 8 (V): N 125.318 125.318 128.772 -3.454 RESID 8 (V): HA 5.396 5.396 5.233 0.163 RESID 8 (V): C 175.723 175.723 175.694 0.029 RESID 8 (V): CA 59.617 59.617 60.563 -0.946 RESID 8 (V): CB 34.915 34.915 34.251 0.664 RESID 8 (V): H 8.898 8.898 8.754 0.144 RESID 9 (S): N 116.544 116.544 119.491 -2.947 RESID 9 (S): HA 4.724 4.724 4.880 -0.156 RESID 9 (S): C 174.552 174.552 173.361 1.191 RESID 9 (S): CA 57.419 57.419 56.692 0.727 RESID 9 (S): CB 64.998 64.998 66.624 -1.626 RESID 9 (S): H 7.833 7.833 8.175 -0.342 RESID 10 (N): HA 4.912 4.912 4.687 0.225 RESID 10 (N): C 176.170 176.170 174.968 1.202 RESID 10 (N): CA 54.141 54.141 54.099 0.042 RESID 10 (N): CB 38.626 38.626 38.953 -0.327 RESID 11 (D): N 120.164 120.164 120.178 -0.014 RESID 11 (D): HA 4.843 4.843 4.658 0.185 RESID 11 (D): C 176.148 176.148 177.155 -1.007 RESID 11 (D): CA 52.620 52.620 54.736 -2.116 RESID 11 (D): CB 42.631 42.631 42.157 0.473 RESID 11 (D): H 8.142 8.142 8.246 -0.104 RESID 12 (E): N 127.184 127.184 122.775 4.409 RESID 12 (E): HA 3.853 3.853 4.071 -0.218 RESID 12 (E): C 177.853 177.853 178.709 -0.856 RESID 12 (E): CA 59.547 59.547 59.737 -0.190 RESID 12 (E): CB 29.819 29.819 29.852 -0.033 RESID 12 (E): H 9.152 9.152 8.868 0.284 RESID 13 (R): N 119.026 119.026 119.306 -0.280 RESID 13 (R): HA 4.103 4.103 4.161 -0.058 RESID 13 (R): C 179.151 179.151 178.156 0.995 RESID 13 (R): CA 58.943 58.943 58.893 0.050 RESID 13 (R): CB 28.757 28.757 29.056 -0.299 RESID 13 (R): H 8.389 8.389 8.586 -0.197 RESID 14 (I): N 119.238 119.238 119.735 -0.497 RESID 14 (I): HA 3.601 3.601 3.997 -0.396 RESID 14 (I): C 177.905 177.905 178.079 -0.174 RESID 14 (I): CA 64.666 64.666 62.583 2.083 RESID 14 (I): CB 36.780 36.780 36.876 -0.096 RESID 14 (I): H 7.254 7.254 7.940 -0.686 RESID 15 (L): N 117.008 117.008 120.818 -3.810 RESID 15 (L): HA 3.921 3.921 4.201 -0.280 RESID 15 (L): C 178.062 178.062 179.531 -1.469 RESID 15 (L): CA 58.411 58.411 58.298 0.113 RESID 15 (L): CB 41.169 41.169 41.694 -0.525 RESID 15 (L): H 7.412 7.412 7.615 -0.203 RESID 16 (E): N 117.637 117.637 119.467 -1.830 RESID 16 (E): HA 3.701 3.701 3.866 -0.165 RESID 16 (E): C 179.182 179.182 178.565 0.617 RESID 16 (E): CA 59.417 59.417 59.707 -0.290 RESID 16 (E): CB 29.459 29.459 29.510 -0.051 RESID 16 (E): H 7.981 7.981 8.053 -0.072 RESID 17 (E): N 119.759 119.759 120.296 -0.537 RESID 17 (E): HA 4.016 4.016 4.250 -0.234 RESID 17 (E): C 179.949 179.949 179.369 0.580 RESID 17 (E): CA 59.195 59.195 59.135 0.060 RESID 17 (E): CB 29.540 29.540 29.692 -0.152 RESID 17 (E): H 8.248 8.248 8.031 0.217 RESID 18 (L): N 119.764 119.764 119.441 0.323 RESID 18 (L): HA 4.081 4.081 4.191 -0.110 RESID 18 (L): C 177.620 177.620 179.308 -1.688 RESID 18 (L): CA 57.678 57.678 57.472 0.206 RESID 18 (L): CB 41.110 41.110 41.706 -0.596 RESID 18 (L): H 8.486 8.486 8.011 0.475 RESID 19 (L): N 123.102 123.102 121.141 1.961 RESID 19 (L): HA 3.662 3.662 3.569 0.093 RESID 19 (L): C 178.343 178.343 178.241 0.102 RESID 19 (L): CA 59.236 59.236 58.218 1.018 RESID 19 (L): CB 40.651 40.651 41.191 -0.540 RESID 19 (L): H 7.870 7.870 7.816 0.054 RESID 20 (E): N 117.884 117.884 118.654 -0.770 RESID 20 (E): HA 3.904 3.904 3.944 -0.040 RESID 20 (E): C 177.707 177.707 179.397 -1.690 RESID 20 (E): CA 59.392 59.392 59.496 -0.104 RESID 20 (E): CB 28.977 28.977 29.323 -0.346 RESID 20 (E): H 7.497 7.497 7.780 -0.283 RESID 21 (V): N 117.709 117.709 119.057 -1.348 RESID 21 (V): HA 3.624 3.624 3.716 -0.092 RESID 21 (V): C 178.523 178.523 177.946 0.577 RESID 21 (V): CA 66.197 66.197 66.214 -0.017 RESID 21 (V): CB 31.147 31.147 31.675 -0.528 RESID 21 (V): H 7.514 7.514 7.365 0.149 RESID 22 (V): N 121.233 121.233 119.420 1.813 RESID 22 (V): HA 3.446 3.446 3.754 -0.308 RESID 22 (V): C 176.868 176.868 177.637 -0.769 RESID 22 (V): CA 67.013 67.013 66.355 0.658 RESID 22 (V): CB 31.314 31.314 31.710 -0.396 RESID 22 (V): H 7.863 7.863 7.218 0.645 RESID 23 (L): N 118.101 118.101 118.398 -0.297 RESID 23 (L): HA 4.065 4.065 3.953 0.112 RESID 23 (L): C 179.701 179.701 179.122 0.579 RESID 23 (L): CA 57.296 57.296 57.763 -0.467 RESID 23 (L): CB 41.704 41.704 41.451 0.253 RESID 23 (L): H 8.151 8.151 8.142 0.009 RESID 24 (K): N 114.622 114.622 116.134 -1.512 RESID 24 (K): HA 4.137 4.137 4.154 -0.017 RESID 24 (K): C 178.062 178.062 178.790 -0.728 RESID 24 (K): CA 57.368 57.368 58.476 -1.108 RESID 24 (K): CB 32.594 32.594 32.014 0.580 RESID 24 (K): H 7.823 7.823 7.821 0.002 RESID 25 (S): N 115.474 115.474 116.137 -0.663 RESID 25 (S): HA 4.377 4.377 4.360 0.017 RESID 25 (S): C 174.520 174.520 174.045 0.475 RESID 25 (S): CA 61.049 61.049 61.005 0.044 RESID 25 (S): CB 63.777 63.777 64.202 -0.425 RESID 25 (S): H 7.798 7.798 7.567 0.231 RESID 26 (D): N 117.424 117.424 117.898 -0.474 RESID 26 (D): HA 4.886 4.886 5.013 -0.127 RESID 26 (D): C 173.521 173.521 173.933 -0.412 RESID 26 (D): CA 52.048 52.048 52.877 -0.829 RESID 26 (D): CB 42.202 42.202 43.587 -1.385 RESID 26 (D): H 7.990 7.990 7.816 0.174 RESID 27 (P): HA 4.645 4.645 4.567 0.078 RESID 27 (P): C 177.016 177.016 176.847 0.169 RESID 27 (P): CA 63.601 63.601 64.030 -0.429 RESID 27 (P): CB 32.173 32.173 32.938 -0.765 RESID 28 (N): N 115.839 115.839 115.970 -0.131 RESID 28 (N): HA 4.692 4.692 4.699 -0.007 RESID 28 (N): C 175.701 175.701 175.914 -0.213 RESID 28 (N): CA 53.472 53.472 52.924 0.548 RESID 28 (N): CB 39.213 39.213 39.673 -0.460 RESID 28 (N): H 8.608 8.608 8.288 0.320 RESID 29 (V): N 120.770 120.770 123.309 -2.539 RESID 29 (V): HA 3.815 3.815 3.776 0.039 RESID 29 (V): C 175.023 175.023 174.982 0.041 RESID 29 (V): CA 62.552 62.552 63.512 -0.960 RESID 29 (V): CB 32.147 32.147 31.570 0.577 RESID 29 (V): H 7.428 7.428 7.966 -0.538 RESID 30 (K): N 127.345 127.345 130.376 -3.031 RESID 30 (K): HA 4.479 4.479 4.391 0.088 RESID 30 (K): C 174.777 174.777 175.719 -0.942 RESID 30 (K): CA 55.204 55.204 54.949 0.255 RESID 30 (K): CB 31.949 31.949 32.891 -0.942 RESID 30 (K): H 8.457 8.457 8.136 0.321 RESID 31 (T): N 113.552 113.552 119.495 -5.943 RESID 31 (T): HA 5.723 5.723 5.036 0.687 RESID 31 (T): C 174.593 174.593 174.544 0.049 RESID 31 (T): CA 59.030 59.030 60.980 -1.950 RESID 31 (T): CB 72.206 72.206 69.358 2.848 RESID 31 (T): H 8.164 8.164 8.329 -0.165 RESID 32 (V): N 119.206 119.206 127.052 -7.846 RESID 32 (V): HA 4.405 4.405 4.371 0.034 RESID 32 (V): C 172.663 172.663 174.613 -1.950 RESID 32 (V): CA 61.072 61.072 61.123 -0.051 RESID 32 (V): CB 35.051 35.051 33.714 1.337 RESID 32 (V): H 8.615 8.615 9.031 -0.416 RESID 33 (R): N 130.278 130.278 128.724 1.554 RESID 33 (R): HA 5.331 5.331 4.761 0.570 RESID 33 (R): C 173.836 173.836 175.325 -1.489 RESID 33 (R): CA 54.150 54.150 55.980 -1.830 RESID 33 (R): CB 30.028 30.028 29.433 0.595 RESID 33 (R): H 8.996 8.996 8.752 0.244 RESID 34 (T): N 121.695 121.695 121.050 0.645 RESID 34 (T): HA 4.483 4.483 4.466 0.017 RESID 34 (T): C 169.769 169.769 173.213 -3.444 RESID 34 (T): CA 60.814 60.814 61.031 -0.217 RESID 34 (T): CB 67.402 67.402 71.559 -4.157 RESID 34 (T): H 8.126 8.126 8.165 -0.039 RESID 35 (D): N 122.198 122.198 121.220 0.978 RESID 35 (D): HA 4.824 4.824 4.546 0.278 RESID 35 (D): C 174.790 174.790 175.414 -0.624 RESID 35 (D): CA 53.386 53.386 54.293 -0.907 RESID 35 (D): CB 41.848 41.848 41.213 0.635 RESID 35 (D): H 7.983 7.983 8.375 -0.392 RESID 36 (D): N 121.091 121.091 123.586 -2.495 RESID 36 (D): HA 4.593 4.593 4.453 0.140 RESID 36 (D): C 176.189 176.189 177.280 -1.091 RESID 36 (D): CA 53.055 53.055 54.806 -1.751 RESID 36 (D): CB 42.159 42.159 40.079 2.080 RESID 36 (D): H 8.157 8.157 8.403 -0.246 RESID 37 (K): N 125.839 125.839 126.141 -0.302 RESID 37 (K): HA 3.722 3.722 3.844 -0.122 RESID 37 (K): C 176.870 176.870 178.053 -1.183 RESID 37 (K): CA 59.404 59.404 59.592 -0.188 RESID 37 (K): CB 32.394 32.394 31.664 0.730 RESID 37 (K): H 8.843 8.843 8.428 0.415 RESID 38 (E): N 118.369 118.369 118.791 -0.422 RESID 38 (E): HA 4.007 4.007 3.990 0.017 RESID 38 (E): C 179.502 179.502 178.790 0.712 RESID 38 (E): CA 58.670 58.670 59.032 -0.362 RESID 38 (E): CB 28.474 28.474 28.732 -0.258 RESID 38 (E): H 8.182 8.182 8.830 -0.648 RESID 39 (K): N 121.722 121.722 120.273 1.449 RESID 39 (K): HA 4.165 4.165 4.100 0.065 RESID 39 (K): C 178.500 178.500 178.712 -0.212 RESID 39 (K): CA 57.736 57.736 58.911 -1.175 RESID 39 (K): CB 31.138 31.138 32.656 -1.518 RESID 39 (K): H 7.524 7.524 7.504 0.020 RESID 40 (V): N 117.199 117.199 119.903 -2.704 RESID 40 (V): HA 3.228 3.228 3.614 -0.386 RESID 40 (V): C 177.362 177.362 178.094 -0.732 RESID 40 (V): CA 67.642 67.642 66.389 1.253 RESID 40 (V): CB 30.903 30.903 31.124 -0.221 RESID 40 (V): H 7.883 7.883 8.245 -0.362 RESID 41 (K): N 117.677 117.677 118.740 -1.063 RESID 41 (K): HA 3.442 3.442 3.763 -0.321 RESID 41 (K): C 177.686 177.686 178.601 -0.915 RESID 41 (K): CA 60.809 60.809 59.945 0.864 RESID 41 (K): CB 31.615 31.615 31.489 0.126 RESID 41 (K): H 7.567 7.567 7.703 -0.136 RESID 42 (E): N 118.369 118.369 120.002 -1.633 RESID 42 (E): HA 4.007 4.007 3.908 0.099 RESID 42 (E): C 179.725 179.725 178.662 1.063 RESID 42 (E): CA 59.069 59.069 59.514 -0.445 RESID 42 (E): CB 29.539 29.539 29.501 0.038 RESID 42 (E): H 7.634 7.634 7.471 0.163 RESID 43 (E): N 117.906 117.906 118.539 -0.633 RESID 43 (E): HA 4.183 4.183 4.118 0.065 RESID 43 (E): C 179.757 179.757 179.417 0.340 RESID 43 (E): CA 58.366 58.366 58.653 -0.287 RESID 43 (E): CB 28.841 28.841 29.144 -0.303 RESID 43 (E): H 8.162 8.162 8.113 0.049 RESID 44 (I): N 122.291 122.291 120.893 1.398 RESID 44 (I): HA 3.612 3.612 3.633 -0.021 RESID 44 (I): C 177.101 177.101 177.848 -0.747 RESID 44 (I): CA 66.355 66.355 66.029 0.326 RESID 44 (I): CB 37.460 37.460 37.949 -0.489 RESID 44 (I): H 8.742 8.742 8.040 0.702 RESID 45 (E): N 119.892 119.892 120.796 -0.904 RESID 45 (E): HA 4.058 4.058 4.065 -0.007 RESID 45 (E): C 178.991 178.991 178.934 0.057 RESID 45 (E): CA 59.665 59.665 59.631 0.034 RESID 45 (E): CB 29.161 29.161 29.753 -0.592 RESID 45 (E): H 8.171 8.171 7.909 0.262 RESID 46 (K): N 118.064 118.064 118.711 -0.647 RESID 46 (K): HA 3.982 3.982 4.056 -0.074 RESID 46 (K): C 178.837 178.837 179.061 -0.224 RESID 46 (K): CA 59.741 59.741 59.405 0.336 RESID 46 (K): CB 32.443 32.443 32.310 0.133 RESID 46 (K): H 7.785 7.785 8.009 -0.224 RESID 47 (A): N 121.817 121.817 121.971 -0.154 RESID 47 (A): HA 4.031 4.031 4.105 -0.074 RESID 47 (A): C 179.859 179.859 179.213 0.646 RESID 47 (A): CA 55.295 55.295 55.183 0.112 RESID 47 (A): CB 17.656 17.656 18.715 -1.058 RESID 47 (A): H 8.123 8.123 8.058 0.065 RESID 48 (R): N 119.080 119.080 117.599 1.481 RESID 48 (R): HA 4.089 4.089 4.134 -0.045 RESID 48 (R): C 180.155 180.155 178.893 1.262 RESID 48 (R): CA 59.197 59.197 57.942 1.255 RESID 48 (R): CB 29.510 29.510 29.295 0.215 RESID 48 (R): H 8.768 8.768 7.791 0.977 RESID 49 (K): N 119.951 119.951 120.186 -0.235 RESID 49 (K): HA 4.039 4.039 4.124 -0.085 RESID 49 (K): C 178.288 178.288 178.175 0.113 RESID 49 (K): CA 58.837 58.837 58.682 0.155 RESID 49 (K): CB 32.143 32.143 31.972 0.171 RESID 49 (K): H 8.037 8.037 7.970 0.067 RESID 50 (Q): N 115.284 115.284 115.303 -0.019 RESID 50 (Q): HA 4.342 4.342 4.306 0.036 RESID 50 (Q): C 176.180 176.180 177.371 -1.191 RESID 50 (Q): CA 55.741 55.741 56.142 -0.400 RESID 50 (Q): CB 29.565 29.565 29.528 0.037 RESID 50 (Q): H 7.740 7.740 7.679 0.061 RESID 51 (G): N 109.725 109.725 107.482 2.243 RESID 51 (G): C 174.552 174.552 173.847 0.705 RESID 51 (G): CA 46.363 46.363 44.984 1.379 RESID 51 (G): H 8.027 8.027 8.224 -0.197 RESID 52 (R): N 119.064 119.064 121.040 -1.976 RESID 52 (R): HA 4.897 4.897 4.848 0.049 RESID 52 (R): C 173.123 173.123 174.105 -0.982 RESID 52 (R): CA 52.247 52.247 53.232 -0.985 RESID 52 (R): CB 32.366 32.366 30.106 2.260 RESID 52 (R): H 7.969 7.969 7.982 -0.013 RESID 53 (P): HA 4.855 4.855 4.734 0.121 RESID 53 (P): C 174.069 174.069 175.454 -1.385 RESID 53 (P): CA 61.818 61.818 63.269 -1.451 RESID 53 (P): CB 32.060 32.060 32.074 -0.014 RESID 54 (I): N 116.301 116.301 124.496 -8.195 RESID 54 (I): HA 5.238 5.238 4.751 0.487 RESID 54 (I): C 171.709 171.709 174.231 -2.522 RESID 54 (I): CA 57.774 57.774 59.203 -1.429 RESID 54 (I): CB 41.558 41.558 41.166 0.392 RESID 54 (I): H 7.920 7.920 8.394 -0.474 RESID 55 (V): N 126.302 126.302 130.062 -3.760 RESID 55 (V): HA 4.924 4.924 5.178 -0.254 RESID 55 (V): C 173.624 173.624 174.869 -1.245 RESID 55 (V): CA 59.795 59.795 60.320 -0.525 RESID 55 (V): CB 32.828 32.828 33.367 -0.539 RESID 55 (V): H 8.652 8.652 8.923 -0.271 RESID 56 (I): N 127.503 127.503 128.597 -1.094 RESID 56 (I): HA 4.664 4.664 4.973 -0.309 RESID 56 (I): C 173.479 173.479 175.237 -1.758 RESID 56 (I): CA 59.007 59.007 59.447 -0.440 RESID 56 (I): CB 40.285 40.285 38.659 1.626 RESID 56 (I): H 9.124 9.124 7.988 1.136 RESID 57 (F): N 125.302 125.302 128.634 -3.332 RESID 57 (F): HA 5.216 5.216 5.336 -0.120 RESID 57 (F): C 174.536 174.536 175.838 -1.302 RESID 57 (F): CA 56.961 56.961 57.465 -0.504 RESID 57 (F): CB 40.429 40.429 40.149 0.280 RESID 57 (F): H 8.971 8.971 8.147 0.824 RESID 58 (I): N 126.472 126.472 116.365 10.107 RESID 58 (I): HA 4.515 4.515 4.768 -0.253 RESID 58 (I): C 173.391 173.391 173.939 -0.548 RESID 58 (I): CA 59.090 59.090 59.682 -0.592 RESID 58 (I): CB 41.742 41.742 42.042 -0.300 RESID 58 (I): H 9.248 9.248 8.704 0.544 RESID 59 (R): N 124.681 124.681 120.599 4.082 RESID 59 (R): HA 4.929 4.929 5.319 -0.390 RESID 59 (R): C 178.521 178.521 177.920 0.601 RESID 59 (R): CA 55.742 55.742 55.215 0.527 RESID 59 (R): CB 30.918 30.918 33.114 -2.196 RESID 59 (R): H 8.587 8.587 8.921 -0.334 RESID 60 (G): N 108.848 108.848 108.843 0.005 RESID 60 (G): C 174.775 174.775 174.943 -0.168 RESID 60 (G): CA 46.967 46.967 47.336 -0.369 RESID 60 (G): H 7.732 7.732 8.320 -0.588 RESID 61 (A): N 120.877 120.877 123.504 -2.627 RESID 61 (A): HA 4.144 4.144 4.024 0.120 RESID 61 (A): C 177.769 177.769 179.782 -2.013 RESID 61 (A): CA 53.449 53.449 54.086 -0.636 RESID 61 (A): CB 18.371 18.371 18.219 0.152 RESID 61 (A): H 7.852 7.852 7.906 -0.054 RESID 62 (Y): HA 4.800 4.800 4.252 0.548 RESID 62 (Y): CA 63.039 63.039 59.212 3.827 RESID 62 (Y): CB 37.440 37.440 37.586 -0.146 RESID 63 (E): HA 3.685 3.685 3.949 -0.264 RESID 63 (E): C 176.251 176.251 178.096 -1.845 RESID 63 (E): CA 59.258 59.258 59.150 0.108 RESID 63 (E): CB 29.412 29.412 29.298 0.114 RESID 64 (E): N 119.209 119.209 118.592 0.617 RESID 64 (E): HA 3.901 3.901 3.805 0.096 RESID 64 (E): C 178.251 178.251 178.593 -0.342 RESID 64 (E): CA 59.212 59.212 58.741 0.471 RESID 64 (E): CB 28.645 28.645 29.092 -0.447 RESID 64 (E): H 8.878 8.878 7.530 1.348 RESID 65 (V): N 116.728 116.728 117.876 -1.148 RESID 65 (V): HA 3.982 3.982 3.891 0.091 RESID 65 (V): C 176.915 176.915 177.681 -0.766 RESID 65 (V): CA 64.609 64.609 65.712 -1.103 RESID 65 (V): CB 31.895 31.895 31.957 -0.062 RESID 65 (V): H 7.652 7.652 7.619 0.033 RESID 66 (V): N 119.462 119.462 120.333 -0.871 RESID 66 (V): HA 3.314 3.314 3.600 -0.286 RESID 66 (V): C 177.142 177.142 177.186 -0.044 RESID 66 (V): CA 67.335 67.335 66.214 1.121 RESID 66 (V): CB 31.430 31.430 31.424 0.006 RESID 66 (V): H 7.896 7.896 7.488 0.408 RESID 67 (R): HA 3.628 3.628 3.957 -0.329 RESID 67 (R): C 177.841 177.841 177.918 -0.077 RESID 67 (R): CA 60.052 60.052 59.625 0.427 RESID 67 (R): CB 29.393 29.393 29.784 -0.391 RESID 68 (D): N 118.316 118.316 118.890 -0.574 RESID 68 (D): HA 4.361 4.361 4.519 -0.159 RESID 68 (D): C 178.945 178.945 178.778 0.167 RESID 68 (D): CA 57.311 57.311 56.868 0.443 RESID 68 (D): CB 41.514 41.514 41.337 0.177 RESID 68 (D): H 7.625 7.625 7.737 -0.112 RESID 69 (I): N 119.231 119.231 121.204 -1.973 RESID 69 (I): HA 3.630 3.630 3.723 -0.093 RESID 69 (I): C 177.138 177.138 178.144 -1.006 RESID 69 (I): CA 64.540 64.540 64.887 -0.347 RESID 69 (I): CB 37.050 37.050 37.902 -0.852 RESID 69 (I): H 8.113 8.113 7.351 0.762 RESID 70 (V): N 120.164 120.164 119.162 1.002 RESID 70 (V): HA 3.417 3.417 3.580 -0.163 RESID 70 (V): C 177.079 177.079 177.462 -0.383 RESID 70 (V): CA 67.274 67.274 67.053 0.221 RESID 70 (V): CB 31.258 31.258 31.159 0.099 RESID 70 (V): H 8.478 8.478 8.265 0.213 RESID 71 (E): N 118.293 118.293 120.147 -1.854 RESID 71 (E): HA 4.054 4.054 3.906 0.148 RESID 71 (E): C 179.009 179.009 178.304 0.705 RESID 71 (E): CA 59.416 59.416 59.710 -0.294 RESID 71 (E): CB 28.822 28.822 29.541 -0.719 RESID 71 (E): H 8.152 8.152 7.833 0.319 RESID 72 (Y): N 120.091 120.091 120.368 -0.277 RESID 72 (Y): HA 4.162 4.162 4.145 0.017 RESID 72 (Y): C 176.404 176.404 177.163 -0.759 RESID 72 (Y): CA 61.132 61.132 61.351 -0.219 RESID 72 (Y): CB 38.137 38.137 38.281 -0.144 RESID 72 (Y): H 7.959 7.959 7.631 0.328 RESID 73 (A): N 120.133 120.133 120.452 -0.319 RESID 73 (A): HA 3.630 3.630 3.839 -0.209 RESID 73 (A): C 179.182 179.182 179.309 -0.127 RESID 73 (A): CA 55.112 55.112 55.136 -0.024 RESID 73 (A): CB 18.191 18.191 18.223 -0.032 RESID 73 (A): H 8.604 8.604 7.776 0.828 RESID 74 (Q): N 115.553 115.553 116.993 -1.440 RESID 74 (Q): HA 4.138 4.138 3.989 0.149 RESID 74 (Q): C 180.595 180.595 178.656 1.939 RESID 74 (Q): CA 59.095 59.095 58.361 0.734 RESID 74 (Q): CB 28.575 28.575 28.738 -0.162 RESID 74 (Q): H 8.619 8.619 8.046 0.573 RESID 75 (K): N 122.396 122.396 118.991 3.405 RESID 75 (K): HA 4.028 4.028 4.041 -0.013 RESID 75 (K): C 178.521 178.521 178.606 -0.085 RESID 75 (K): CA 59.058 59.058 58.079 0.979 RESID 75 (K): CB 31.599 31.599 31.723 -0.123 RESID 75 (K): H 8.123 8.123 7.465 0.658 RESID 76 (E): N 116.294 116.294 116.511 -0.217 RESID 76 (E): HA 4.099 4.099 4.141 -0.042 RESID 76 (E): C 175.957 175.957 177.660 -1.703 RESID 76 (E): CA 55.605 55.605 56.468 -0.863 RESID 76 (E): CB 29.824 29.824 29.444 0.380 RESID 76 (E): H 7.450 7.450 7.664 -0.214 RESID 77 (G): N 107.446 107.446 107.461 -0.015 RESID 77 (G): C 174.520 174.520 174.385 0.135 RESID 77 (G): CA 45.807 45.807 45.516 0.291 RESID 77 (G): H 7.763 7.763 7.664 0.099 RESID 78 (L): N 120.179 120.179 119.547 0.632 RESID 78 (L): HA 4.388 4.388 4.470 -0.082 RESID 78 (L): C 175.914 175.914 176.811 -0.897 RESID 78 (L): CA 53.472 53.472 53.440 0.032 RESID 78 (L): CB 41.889 41.889 42.714 -0.825 RESID 78 (L): H 7.930 7.930 7.802 0.128 RESID 79 (R): N 122.207 122.207 123.187 -0.980 RESID 79 (R): HA 4.397 4.397 4.274 0.123 RESID 79 (R): C 174.960 174.960 174.881 0.079 RESID 79 (R): CA 55.648 55.648 55.793 -0.145 RESID 79 (R): CB 30.476 30.476 29.913 0.563 RESID 79 (R): H 8.241 8.241 8.521 -0.280 RESID 80 (V): N 123.333 123.333 126.300 -2.967 RESID 80 (V): HA 5.295 5.295 4.422 0.873 RESID 80 (V): C 174.048 174.048 174.365 -0.317 RESID 80 (V): CA 60.041 60.041 61.959 -1.918 RESID 80 (V): CB 34.305 34.305 32.722 1.583 RESID 80 (V): H 8.359 8.359 8.570 -0.211 RESID 81 (L): N 128.719 128.719 129.816 -1.097 RESID 81 (L): HA 5.104 5.104 5.239 -0.135 RESID 81 (L): C 174.484 174.484 174.778 -0.294 RESID 81 (L): CA 54.120 54.120 53.882 0.238 RESID 81 (L): CB 44.955 44.955 45.870 -0.914 RESID 81 (L): H 8.650 8.650 8.842 -0.192 RESID 82 (V): N 122.487 122.487 127.969 -5.482 RESID 82 (V): HA 5.097 5.097 4.330 0.767 RESID 82 (V): C 174.525 174.525 174.855 -0.330 RESID 82 (V): CA 60.285 60.285 62.023 -1.738 RESID 82 (V): CB 34.789 34.789 32.124 2.665 RESID 82 (V): H 8.781 8.781 8.576 0.205 RESID 83 (I): N 128.082 128.082 129.605 -1.523 RESID 83 (I): HA 4.930 4.930 4.838 0.092 RESID 83 (I): C 172.925 172.925 174.774 -1.849 RESID 83 (I): CA 59.941 59.941 60.337 -0.396 RESID 83 (I): CB 40.186 40.186 38.328 1.858 RESID 83 (I): H 9.527 9.527 8.549 0.978 RESID 84 (K): N 128.493 128.493 128.669 -0.176 RESID 84 (K): HA 5.048 5.048 5.241 -0.193 RESID 84 (K): C 174.027 174.027 175.170 -1.143 RESID 84 (K): CA 53.253 53.253 54.124 -0.871 RESID 84 (K): CB 34.652 34.652 36.736 -2.084 RESID 84 (K): H 8.721 8.721 8.714 0.007 RESID 85 (V): N 126.729 126.729 126.666 0.063 RESID 85 (V): HA 4.736 4.736 4.576 0.160 RESID 85 (V): C 175.935 175.935 175.756 0.179 RESID 85 (V): CA 60.200 60.200 61.555 -1.355 RESID 85 (V): CB 30.847 30.847 31.056 -0.209 RESID 85 (V): H 8.643 8.643 8.384 0.259 RESID 86 (A): N 132.930 132.930 132.263 0.667 RESID 86 (A): HA 4.430 4.430 4.514 -0.084 RESID 86 (A): C 175.635 175.635 177.010 -1.375 RESID 86 (A): CA 51.504 51.504 50.916 0.588 RESID 86 (A): CB 20.821 20.821 18.617 2.204 RESID 86 (A): H 8.835 8.835 8.437 0.398 RESID 87 (Q): N 118.719 118.719 126.230 -7.511 RESID 87 (Q): HA 4.469 4.469 4.164 0.305 RESID 87 (Q): C 175.949 175.949 175.382 0.567 RESID 87 (Q): CA 55.260 55.260 55.202 0.058 RESID 87 (Q): CB 30.432 30.432 27.080 3.352 RESID 87 (Q): H 8.570 8.570 8.292 0.278 RESID 88 (D): HA 4.480 4.480 4.273 0.207 RESID 88 (D): CA 55.454 55.454 55.155 0.299 RESID 88 (D): CB 41.204 41.204 40.663 0.541 RESID 89 (Q): HA 4.047 4.047 4.238 -0.191 RESID 89 (Q): CA 56.687 56.687 55.985 0.702 RESID 89 (Q): CB 27.850 27.850 28.720 -0.870 RESID 92 (L): N 125.291 125.291 119.287 6.004 RESID 92 (L): HA 4.201 4.201 3.937 0.264 RESID 92 (L): CA 55.057 55.057 58.036 -2.979 RESID 92 (L): CB 42.046 42.046 41.929 0.117 RESID 92 (L): H 8.277 8.277 8.078 0.199 RESID 93 (E): CB 29.756 29.756 29.232 0.524 RESID 94 (R): HA 4.049 4.049 4.115 -0.066 RESID 94 (R): C 178.544 178.544 178.204 0.340 RESID 94 (R): CA 58.607 58.607 59.553 -0.946 RESID 94 (R): CB 29.614 29.614 30.299 -0.685 RESID 95 (F): N 117.407 117.407 118.885 -1.478 RESID 95 (F): HA 4.375 4.375 4.282 0.093 RESID 95 (F): CA 60.231 60.231 60.707 -0.476 RESID 95 (F): CB 37.942 37.942 39.155 -1.213 RESID 95 (F): H 8.419 8.419 7.707 0.712 RESID 96 (Y): HA 3.808 3.808 3.949 -0.141 RESID 96 (Y): C 177.728 177.728 177.220 0.508 RESID 96 (Y): CA 63.156 63.156 61.527 1.629 RESID 96 (Y): CB 37.700 37.700 38.392 -0.692 RESID 97 (E): N 119.054 119.054 117.728 1.326 RESID 97 (E): HA 4.063 4.063 3.635 0.428 RESID 97 (E): C 179.071 179.071 178.247 0.824 RESID 97 (E): CA 58.760 58.760 58.972 -0.212 RESID 97 (E): CB 29.172 29.172 29.339 -0.167 RESID 97 (E): H 7.858 7.858 7.902 -0.044 RESID 98 (Q): N 119.385 119.385 118.078 1.307 RESID 98 (Q): HA 3.901 3.901 3.965 -0.064 RESID 98 (Q): C 177.599 177.599 178.775 -1.176 RESID 98 (Q): CA 58.311 58.311 58.267 0.043 RESID 98 (Q): CB 27.766 27.766 27.986 -0.220 RESID 98 (Q): H 7.747 7.747 7.348 0.399 RESID 99 (L): N 118.348 118.348 120.027 -1.679 RESID 99 (L): HA 4.019 4.019 3.873 0.146 RESID 99 (L): C 178.669 178.669 178.714 -0.045 RESID 99 (L): CA 57.430 57.430 58.280 -0.850 RESID 99 (L): CB 41.503 41.503 40.976 0.527 RESID 99 (L): H 7.891 7.891 7.421 0.470 RESID 100 (K): N 118.332 118.332 118.693 -0.361 RESID 100 (K): HA 4.509 4.509 4.114 0.395 RESID 100 (K): C 180.846 180.846 179.060 1.786 RESID 100 (K): CA 59.088 59.088 58.499 0.589 RESID 100 (K): CB 32.269 32.269 31.811 0.458 RESID 100 (K): H 7.560 7.560 7.293 0.267 RESID 101 (K): N 121.944 121.944 117.870 4.074 RESID 101 (K): HA 4.072 4.072 4.092 -0.020 RESID 101 (K): C 177.707 177.707 178.091 -0.384 RESID 101 (K): CA 58.871 58.871 58.155 0.716 RESID 101 (K): CB 32.095 32.095 32.459 -0.364 RESID 101 (K): H 7.959 7.959 7.707 0.252 RESID 102 (D): N 118.788 118.788 117.542 1.246 RESID 102 (D): HA 4.694 4.694 4.430 0.264 RESID 102 (D): C 176.359 176.359 177.216 -0.857 RESID 102 (D): CA 54.579 54.579 55.599 -1.020 RESID 102 (D): CB 40.574 40.574 42.034 -1.460 RESID 102 (D): H 7.893 7.893 7.771 0.122 RESID 103 (G): N 107.024 107.024 105.270 1.754 RESID 103 (G): C 174.328 174.328 173.868 0.460 RESID 103 (G): CA 45.345 45.345 44.889 0.456 RESID 103 (G): H 7.866 7.866 7.968 -0.102 RESID 104 (V): N 123.060 123.060 122.500 0.560 RESID 104 (V): HA 3.973 3.973 3.998 -0.025 RESID 104 (V): C 175.023 175.023 174.478 0.545 RESID 104 (V): CA 61.878 61.878 61.965 -0.087 RESID 104 (V): CB 32.088 32.088 31.829 0.259 RESID 104 (V): H 7.955 7.955 7.703 0.252 RESID 105 (D): N 127.987 127.987 127.662 0.325 RESID 105 (D): HA 4.575 4.575 4.661 -0.086 RESID 105 (D): C 173.624 173.624 174.851 -1.227 RESID 105 (D): CA 54.087 54.087 54.310 -0.223 RESID 105 (D): CB 40.660 40.660 41.268 -0.608 RESID 105 (D): H 8.399 8.399 8.663 -0.264 RESID 106 (V): N 125.798 125.798 123.579 2.219 RESID 106 (V): HA 4.815 4.815 4.419 0.396 RESID 106 (V): C 174.902 174.902 174.966 -0.064 RESID 106 (V): CA 60.194 60.194 61.282 -1.089 RESID 106 (V): CB 34.179 34.179 32.785 1.394 RESID 106 (V): H 7.550 7.550 7.641 -0.091 RESID 107 (R): N 128.099 128.099 130.574 -2.475 RESID 107 (R): HA 4.876 4.876 4.602 0.274 RESID 107 (R): C 173.815 173.815 174.947 -1.132 RESID 107 (R): CA 53.386 53.386 53.106 0.280 RESID 107 (R): CB 31.195 31.195 30.077 1.118 RESID 107 (R): H 9.132 9.132 8.607 0.525 RESID 108 (V): N 123.979 123.979 123.391 0.588 RESID 108 (V): HA 4.942 4.942 5.273 -0.331 RESID 108 (V): C 175.854 175.854 176.302 -0.448 RESID 108 (V): CA 60.017 60.017 60.051 -0.034 RESID 108 (V): CB 32.844 32.844 31.747 1.097 RESID 108 (V): H 8.561 8.561 8.592 -0.031 RESID 109 (T): N 120.144 120.144 123.496 -3.352 RESID 109 (T): HA 4.815 4.815 4.534 0.281 RESID 109 (T): C 171.867 171.867 175.079 -3.212 RESID 109 (T): CA 59.613 59.613 61.575 -1.962 RESID 109 (T): CB 69.720 69.720 70.151 -0.431 RESID 109 (T): H 8.803 8.803 8.766 0.037 RESID 110 (D): N 123.212 123.212 126.400 -3.188 RESID 110 (D): HA 4.969 4.969 4.490 0.479 RESID 110 (D): C 175.739 175.739 175.845 -0.106 RESID 110 (D): CA 53.243 53.243 57.423 -4.180 RESID 110 (D): CB 41.351 41.351 41.335 0.016 RESID 110 (D): H 8.363 8.363 8.867 -0.504 RESID 111 (N): N 116.298 116.298 115.969 0.329 RESID 111 (N): HA 4.876 4.876 4.875 0.001 RESID 111 (N): C 174.756 174.756 175.975 -1.219 RESID 111 (N): CA 52.132 52.132 52.630 -0.498 RESID 111 (N): CB 40.765 40.765 39.771 0.994 RESID 111 (N): H 8.085 8.085 8.027 0.058 RESID 112 (E): HA 3.848 3.848 4.051 -0.203 RESID 112 (E): C 177.016 177.016 178.174 -1.158 RESID 112 (E): CA 59.480 59.480 59.881 -0.401 RESID 112 (E): CB 29.674 29.674 29.704 -0.031 RESID 113 (D): N 121.033 121.033 118.822 2.211 RESID 113 (D): HA 4.413 4.413 4.420 -0.007 RESID 113 (D): C 178.988 178.988 178.526 0.462 RESID 113 (D): CA 57.855 57.855 57.271 0.584 RESID 113 (D): CB 40.502 40.502 40.676 -0.174 RESID 113 (D): H 8.219 8.219 8.459 -0.240 RESID 114 (E): N 121.280 121.280 119.606 1.674 RESID 114 (E): HA 4.065 4.065 4.134 -0.069 RESID 114 (E): C 178.776 178.776 178.270 0.506 RESID 114 (E): CA 58.714 58.714 59.280 -0.566 RESID 114 (E): CB 29.213 29.213 29.199 0.014 RESID 114 (E): H 8.296 8.296 8.628 -0.332 RESID 115 (A): N 120.924 120.924 120.773 0.151 RESID 115 (A): HA 3.838 3.838 4.063 -0.225 RESID 115 (A): C 178.502 178.502 179.361 -0.859 RESID 115 (A): CA 55.638 55.638 54.901 0.737 RESID 115 (A): CB 18.497 18.497 18.082 0.415 RESID 115 (A): H 7.853 7.853 7.638 0.215 RESID 116 (K): N 116.616 116.616 118.798 -2.182 RESID 116 (K): HA 3.719 3.719 3.934 -0.215 RESID 116 (K): C 178.097 178.097 178.652 -0.555 RESID 116 (K): CA 60.752 60.752 59.843 0.909 RESID 116 (K): CB 32.555 32.555 32.247 0.308 RESID 116 (K): H 8.091 8.091 7.704 0.387 RESID 117 (K): N 118.990 118.990 118.631 0.359 RESID 117 (K): HA 3.911 3.911 3.984 -0.073 RESID 117 (K): C 179.186 179.186 179.240 -0.054 RESID 117 (K): CA 59.571 59.571 59.492 0.079 RESID 117 (K): CB 32.520 32.520 32.267 0.253 RESID 117 (K): H 7.742 7.742 7.450 0.292 RESID 118 (R): N 117.441 117.441 120.196 -2.755 RESID 118 (R): HA 4.140 4.140 4.402 -0.262 RESID 118 (R): C 178.921 178.921 178.872 0.049 RESID 118 (R): CA 57.671 57.671 58.371 -0.700 RESID 118 (R): CB 29.661 29.661 29.652 0.009 RESID 118 (R): H 8.468 8.468 7.818 0.650 RESID 119 (L): N 120.100 120.100 120.414 -0.314 RESID 119 (L): HA 3.960 3.960 3.897 0.063 RESID 119 (L): C 177.554 177.554 178.975 -1.421 RESID 119 (L): CA 57.881 57.881 58.133 -0.252 RESID 119 (L): CB 41.889 41.889 41.514 0.375 RESID 119 (L): H 8.322 8.322 8.320 0.002 RESID 120 (K): N 118.238 118.238 118.958 -0.720 RESID 120 (K): HA 3.822 3.822 3.937 -0.115 RESID 120 (K): C 178.703 178.703 179.266 -0.563 RESID 120 (K): CA 60.346 60.346 59.081 1.265 RESID 120 (K): CB 32.236 32.236 31.916 0.320 RESID 120 (K): H 7.990 7.990 7.645 0.345 RESID 121 (E): HA 4.022 4.022 4.000 0.022 RESID 121 (E): C 177.769 177.769 179.391 -1.622 RESID 121 (E): CA 58.922 58.922 59.232 -0.310 RESID 121 (E): CB 29.454 29.454 29.530 -0.076 RESID 122 (L): N 119.454 119.454 119.118 0.336 RESID 122 (L): HA 4.133 4.133 4.115 0.018 RESID 122 (L): C 178.991 178.991 178.935 0.056 RESID 122 (L): CA 57.326 57.326 57.835 -0.509 RESID 122 (L): CB 41.679 41.679 41.954 -0.275 RESID 122 (L): H 7.930 7.930 7.641 0.289 RESID 123 (L): N 117.862 117.862 118.643 -0.781 RESID 123 (L): HA 4.067 4.067 4.364 -0.297 RESID 123 (L): C 179.178 179.178 179.992 -0.814 RESID 123 (L): CA 56.920 56.920 56.530 0.390 RESID 123 (L): CB 41.210 41.210 40.868 0.342 RESID 123 (L): H 8.095 8.095 8.034 0.061 RESID 124 (E): N 118.975 118.975 118.691 0.284 RESID 124 (E): HA 4.129 4.129 4.104 0.025 RESID 124 (E): C 177.777 177.777 177.626 0.151 RESID 124 (E): CA 58.087 58.087 58.849 -0.762 RESID 124 (E): CB 29.540 29.540 29.358 0.182 RESID 124 (E): H 7.930 7.930 8.126 -0.196 RESID 125 (K): N 118.933 118.933 116.360 2.573 RESID 125 (K): HA 4.337 4.337 4.362 -0.025 RESID 125 (K): C 178.188 178.188 177.272 0.916 RESID 125 (K): CA 56.980 56.980 57.350 -0.370 RESID 125 (K): CB 32.608 32.608 34.611 -2.003 RESID 125 (K): H 7.729 7.729 7.753 -0.024 RESID 126 (V): N 117.933 117.933 116.333 1.600 RESID 126 (V): HA 4.022 4.022 4.209 -0.187 RESID 126 (V): C 176.947 176.947 174.787 2.160 RESID 126 (V): CA 63.641 63.641 63.219 0.422 RESID 126 (V): CB 31.859 31.859 33.973 -2.114 RESID 126 (V): H 8.044 8.044 7.968 0.076 RESID 127 (G): N 109.813 109.813 108.634 1.179 RESID 127 (G): C 174.264 174.264 173.247 1.017 RESID 127 (G): CA 45.279 45.279 45.446 -0.167 RESID 127 (G): H 8.279 8.279 7.719 0.560 RESID 128 (S): N 115.185 115.185 115.834 -0.649 RESID 128 (S): HA 4.462 4.462 4.712 -0.250 RESID 128 (S): C 174.775 174.775 172.070 2.705 RESID 128 (S): CA 58.739 58.739 58.580 0.159 RESID 128 (S): CB 63.850 63.850 64.917 -1.067 RESID 128 (S): H 8.048 8.048 7.796 0.252 RESID 129 (L): N 123.060 123.060 125.399 -2.339 RESID 129 (L): HA 4.298 4.298 4.475 -0.177 RESID 129 (L): C 177.313 177.313 175.304 2.009 RESID 129 (L): CA 55.158 55.158 55.347 -0.189 RESID 129 (L): CB 41.837 41.837 45.023 -3.186 RESID 129 (L): H 8.147 8.147 8.387 -0.240 RESID 130 (E): N 120.088 120.088 123.686 -3.598 RESID 130 (E): HA 4.181 4.181 4.100 0.081 RESID 130 (E): C 176.148 176.148 175.581 0.567 RESID 130 (E): CA 56.726 56.726 57.278 -0.552 RESID 130 (E): CB 30.026 30.026 29.240 0.786 RESID 130 (E): H 8.242 8.242 8.694 -0.452 N HA C CA CB H RESID 3 (T): ----- 0.618 -1.726 -1.222 1.873 ----- RESID 4 (V): -0.051 0.091 -1.559 -1.222 1.699 0.398 RESID 5 (V): 3.825 -0.515 -0.961 0.802 -1.416 -0.006 RESID 6 (I): 0.543 0.157 -2.066 1.619 2.610 0.768 RESID 7 (V): -0.400 0.373 -1.527 -0.946 1.341 1.080 RESID 8 (V): -3.454 0.163 0.029 -0.946 0.664 0.144 RESID 9 (S): -2.947 -0.156 1.191 0.727 -1.626 -0.342 RESID 10 (N): ----- 0.225 1.202 0.042 -0.327 ----- RESID 11 (D): -0.014 0.185 -1.007 -2.116 0.473 -0.104 RESID 12 (E): 4.409 -0.218 -0.856 -0.190 -0.033 0.284 RESID 13 (R): -0.280 -0.058 0.995 0.050 -0.299 -0.197 RESID 14 (I): -0.497 -0.396 -0.174 2.083 -0.096 -0.686 RESID 15 (L): -3.810 -0.280 -1.469 0.113 -0.525 -0.203 RESID 16 (E): -1.830 -0.165 0.617 -0.290 -0.051 -0.072 RESID 17 (E): -0.537 -0.234 0.580 0.060 -0.152 0.217 RESID 18 (L): 0.323 -0.110 -1.688 0.206 -0.596 0.475 RESID 19 (L): 1.961 0.093 0.102 1.018 -0.540 0.054 RESID 20 (E): -0.770 -0.040 -1.690 -0.104 -0.346 -0.283 RESID 21 (V): -1.348 -0.092 0.577 -0.017 -0.528 0.149 RESID 22 (V): 1.813 -0.308 -0.769 0.658 -0.396 0.645 RESID 23 (L): -0.297 0.112 0.579 -0.467 0.253 0.009 RESID 24 (K): -1.512 -0.017 -0.728 -1.108 0.580 0.002 RESID 25 (S): -0.663 0.017 0.475 0.044 -0.425 0.231 RESID 26 (D): -0.474 -0.127 -0.412 -0.829 -1.385 0.174 RESID 27 (P): ----- 0.078 0.169 -0.429 -0.765 ----- RESID 28 (N): -0.131 -0.007 -0.213 0.548 -0.460 0.320 RESID 29 (V): -2.539 0.039 0.041 -0.960 0.577 -0.538 RESID 30 (K): -3.031 0.088 -0.942 0.255 -0.942 0.321 RESID 31 (T): -5.943 0.687 0.049 -1.950 2.848 -0.165 RESID 32 (V): -7.846 0.034 -1.950 -0.051 1.337 -0.416 RESID 33 (R): 1.554 0.570 -1.489 -1.830 0.595 0.244 RESID 34 (T): 0.645 0.017 -3.444 -0.217 -4.157 -0.039 RESID 35 (D): 0.978 0.278 -0.624 -0.907 0.635 -0.392 RESID 36 (D): -2.495 0.140 -1.091 -1.751 2.080 -0.246 RESID 37 (K): -0.302 -0.122 -1.183 -0.188 0.730 0.415 RESID 38 (E): -0.422 0.017 0.712 -0.362 -0.258 -0.648 RESID 39 (K): 1.449 0.065 -0.212 -1.175 -1.518 0.020 RESID 40 (V): -2.704 -0.386 -0.732 1.253 -0.221 -0.362 RESID 41 (K): -1.063 -0.321 -0.915 0.864 0.126 -0.136 RESID 42 (E): -1.633 0.099 1.063 -0.445 0.038 0.163 RESID 43 (E): -0.633 0.065 0.340 -0.287 -0.303 0.049 RESID 44 (I): 1.398 -0.021 -0.747 0.326 -0.489 0.702 RESID 45 (E): -0.904 -0.007 0.057 0.034 -0.592 0.262 RESID 46 (K): -0.647 -0.074 -0.224 0.336 0.133 -0.224 RESID 47 (A): -0.154 -0.074 0.646 0.112 -1.058 0.065 RESID 48 (R): 1.481 -0.045 1.262 1.255 0.215 0.977 RESID 49 (K): -0.235 -0.085 0.113 0.155 0.171 0.067 RESID 50 (Q): -0.019 0.036 -1.191 -0.400 0.037 0.061 RESID 51 (G): 2.243 ----- 0.705 1.379 ----- -0.197 RESID 52 (R): -1.976 0.049 -0.982 -0.985 2.260 -0.013 RESID 53 (P): ----- 0.121 -1.385 -1.451 -0.014 ----- RESID 54 (I): -8.195 0.487 -2.522 -1.429 0.392 -0.474 RESID 55 (V): -3.760 -0.254 -1.245 -0.525 -0.539 -0.271 RESID 56 (I): -1.094 -0.309 -1.758 -0.440 1.626 1.136 RESID 57 (F): -3.332 -0.120 -1.302 -0.504 0.280 0.824 RESID 58 (I): 10.107 -0.253 -0.548 -0.592 -0.300 0.544 RESID 59 (R): 4.082 -0.390 0.601 0.527 -2.196 -0.334 RESID 60 (G): 0.005 ----- -0.168 -0.369 ----- -0.588 RESID 61 (A): -2.627 0.120 -2.013 -0.636 0.152 -0.054 RESID 62 (Y): ----- 0.548 ----- 3.827 -0.146 ----- RESID 63 (E): ----- -0.264 -1.845 0.108 0.114 ----- RESID 64 (E): 0.617 0.096 -0.342 0.471 -0.447 1.348 RESID 65 (V): -1.148 0.091 -0.766 -1.103 -0.062 0.033 RESID 66 (V): -0.871 -0.286 -0.044 1.121 0.006 0.408 RESID 67 (R): ----- -0.329 -0.077 0.427 -0.391 ----- RESID 68 (D): -0.574 -0.159 0.167 0.443 0.177 -0.112 RESID 69 (I): -1.973 -0.093 -1.006 -0.347 -0.852 0.762 RESID 70 (V): 1.002 -0.163 -0.383 0.221 0.099 0.213 RESID 71 (E): -1.854 0.148 0.705 -0.294 -0.719 0.319 RESID 72 (Y): -0.277 0.017 -0.759 -0.219 -0.144 0.328 RESID 73 (A): -0.319 -0.209 -0.127 -0.024 -0.032 0.828 RESID 74 (Q): -1.440 0.149 1.939 0.734 -0.162 0.573 RESID 75 (K): 3.405 -0.013 -0.085 0.979 -0.123 0.658 RESID 76 (E): -0.217 -0.042 -1.703 -0.863 0.380 -0.214 RESID 77 (G): -0.015 ----- 0.135 0.291 ----- 0.099 RESID 78 (L): 0.632 -0.082 -0.897 0.032 -0.825 0.128 RESID 79 (R): -0.980 0.123 0.079 -0.145 0.563 -0.280 RESID 80 (V): -2.967 0.873 -0.317 -1.918 1.583 -0.211 RESID 81 (L): -1.097 -0.135 -0.294 0.238 -0.914 -0.192 RESID 82 (V): -5.482 0.767 -0.330 -1.738 2.665 0.205 RESID 83 (I): -1.523 0.092 -1.849 -0.396 1.858 0.978 RESID 84 (K): -0.176 -0.193 -1.143 -0.871 -2.084 0.007 RESID 85 (V): 0.063 0.160 0.179 -1.355 -0.209 0.259 RESID 86 (A): 0.667 -0.084 -1.375 0.588 2.204 0.398 RESID 87 (Q): -7.511 0.305 0.567 0.058 3.352 0.278 RESID 88 (D): ----- 0.207 ----- 0.299 0.541 ----- RESID 89 (Q): ----- -0.191 ----- 0.702 -0.870 ----- RESID 92 (L): 6.004 0.264 ----- -2.979 0.117 0.199 RESID 93 (E): ----- ----- ----- ----- 0.524 ----- RESID 94 (R): ----- -0.066 0.340 -0.946 -0.685 ----- RESID 95 (F): -1.478 0.093 ----- -0.476 -1.213 0.712 RESID 96 (Y): ----- -0.141 0.508 1.629 -0.692 ----- RESID 97 (E): 1.326 0.428 0.824 -0.212 -0.167 -0.044 RESID 98 (Q): 1.307 -0.064 -1.176 0.043 -0.220 0.399 RESID 99 (L): -1.679 0.146 -0.045 -0.850 0.527 0.470 RESID 100 (K): -0.361 0.395 1.786 0.589 0.458 0.267 RESID 101 (K): 4.074 -0.020 -0.384 0.716 -0.364 0.252 RESID 102 (D): 1.246 0.264 -0.857 -1.020 -1.460 0.122 RESID 103 (G): 1.754 ----- 0.460 0.456 ----- -0.102 RESID 104 (V): 0.560 -0.025 0.545 -0.087 0.259 0.252 RESID 105 (D): 0.325 -0.086 -1.227 -0.223 -0.608 -0.264 RESID 106 (V): 2.219 0.396 -0.064 -1.089 1.394 -0.091 RESID 107 (R): -2.475 0.274 -1.132 0.280 1.118 0.525 RESID 108 (V): 0.588 -0.331 -0.448 -0.034 1.097 -0.031 RESID 109 (T): -3.352 0.281 -3.212 -1.962 -0.431 0.037 RESID 110 (D): -3.188 0.479 -0.106 -4.180 0.016 -0.504 RESID 111 (N): 0.329 0.001 -1.219 -0.498 0.994 0.058 RESID 112 (E): ----- -0.203 -1.158 -0.401 -0.031 ----- RESID 113 (D): 2.211 -0.007 0.462 0.584 -0.174 -0.240 RESID 114 (E): 1.674 -0.069 0.506 -0.566 0.014 -0.332 RESID 115 (A): 0.151 -0.225 -0.859 0.737 0.415 0.215 RESID 116 (K): -2.182 -0.215 -0.555 0.909 0.308 0.387 RESID 117 (K): 0.359 -0.073 -0.054 0.079 0.253 0.292 RESID 118 (R): -2.755 -0.262 0.049 -0.700 0.009 0.650 RESID 119 (L): -0.314 0.063 -1.421 -0.252 0.375 0.002 RESID 120 (K): -0.720 -0.115 -0.563 1.265 0.320 0.345 RESID 121 (E): ----- 0.022 -1.622 -0.310 -0.076 ----- RESID 122 (L): 0.336 0.018 0.056 -0.509 -0.275 0.289 RESID 123 (L): -0.781 -0.297 -0.814 0.390 0.342 0.061 RESID 124 (E): 0.284 0.025 0.151 -0.762 0.182 -0.196 RESID 125 (K): 2.573 -0.025 0.916 -0.370 -2.003 -0.024 RESID 126 (V): 1.600 -0.187 2.160 0.422 -2.114 0.076 RESID 127 (G): 1.179 ----- 1.017 -0.167 ----- 0.560 RESID 128 (S): -0.649 -0.250 2.705 0.159 -1.067 0.252 RESID 129 (L): -2.339 -0.177 2.009 -0.189 -3.186 -0.240 RESID 130 (E): -3.598 0.081 0.567 -0.552 0.786 -0.452 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 112 Average Difference: 0.460 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 120 Average Difference: -0.013 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 120 Average Difference: 0.357 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 126 Average Difference: 0.182 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 121 Average Difference: -0.012 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 112 Average Difference: -0.130 +/- 0.396 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.926 0.393 RESID 3 (T): HA 4.820 4.820 5.507 -0.687 RESID 3 (T): C 172.374 172.374 173.411 -1.037 RESID 3 (T): CA 62.760 62.760 59.817 2.943 RESID 3 (T): CB 71.441 71.441 71.983 -0.542 RESID 4 (V): N 126.881 126.881 121.352 5.529 RESID 4 (V): HA 4.568 4.568 4.438 0.130 RESID 4 (V): C 173.116 173.116 174.513 -1.397 RESID 4 (V): CA 60.455 60.455 61.333 -0.878 RESID 4 (V): CB 33.800 33.800 33.366 0.434 RESID 4 (V): H 9.097 9.097 8.601 0.496 RESID 5 (V): N 127.172 127.172 123.387 3.785 RESID 5 (V): HA 4.887 4.887 5.471 -0.584 RESID 5 (V): C 174.091 174.091 174.904 -0.813 RESID 5 (V): CA 60.118 60.118 58.985 1.133 RESID 5 (V): CB 32.935 32.935 33.799 -0.864 RESID 5 (V): H 8.811 8.811 8.501 0.310 RESID 6 (I): N 127.577 127.577 127.419 0.158 RESID 6 (I): HA 4.620 4.620 4.505 0.115 RESID 6 (I): C 173.328 173.328 175.337 -2.009 RESID 6 (I): CA 59.832 59.832 59.447 0.385 RESID 6 (I): CB 39.930 39.930 40.194 -0.265 RESID 6 (I): H 9.210 9.210 7.916 1.294 RESID 7 (V): N 129.024 129.024 129.409 -0.385 RESID 7 (V): HA 4.805 4.805 4.382 0.423 RESID 7 (V): C 173.561 173.561 175.009 -1.448 RESID 7 (V): CA 60.849 60.849 62.010 -1.161 RESID 7 (V): CB 32.360 32.360 31.099 1.260 RESID 7 (V): H 9.294 9.294 8.459 0.835 RESID 8 (V): N 125.318 125.318 130.486 -5.168 RESID 8 (V): HA 5.396 5.396 4.679 0.717 RESID 8 (V): C 175.723 175.723 175.118 0.605 RESID 8 (V): CA 59.617 59.617 61.755 -2.138 RESID 8 (V): CB 34.915 34.915 32.708 2.207 RESID 8 (V): H 8.898 8.898 8.612 0.286 RESID 9 (S): N 116.544 116.544 122.056 -5.512 RESID 9 (S): HA 4.724 4.724 5.178 -0.454 RESID 9 (S): C 174.552 174.552 173.597 0.955 RESID 9 (S): CA 57.419 57.419 56.946 0.473 RESID 9 (S): CB 64.998 64.998 66.377 -1.379 RESID 9 (S): H 7.833 7.833 7.912 -0.079 RESID 10 (N): HA 4.912 4.912 4.467 0.445 RESID 10 (N): C 176.170 176.170 174.360 1.810 RESID 10 (N): CA 54.141 54.141 55.541 -1.400 RESID 10 (N): CB 38.626 38.626 39.536 -0.910 RESID 11 (D): N 120.164 120.164 117.330 2.834 RESID 11 (D): HA 4.843 4.843 4.799 0.044 RESID 11 (D): C 176.148 176.148 176.310 -0.162 RESID 11 (D): CA 52.620 52.620 52.515 0.105 RESID 11 (D): CB 42.631 42.631 43.228 -0.597 RESID 11 (D): H 8.142 8.142 7.646 0.496 RESID 12 (E): N 127.184 127.184 124.622 2.562 RESID 12 (E): HA 3.853 3.853 4.191 -0.338 RESID 12 (E): C 177.853 177.853 178.468 -0.615 RESID 12 (E): CA 59.547 59.547 58.755 0.792 RESID 12 (E): CB 29.819 29.819 30.044 -0.225 RESID 12 (E): H 9.152 9.152 8.781 0.371 RESID 13 (R): N 119.026 119.026 119.789 -0.763 RESID 13 (R): HA 4.103 4.103 4.125 -0.022 RESID 13 (R): C 179.151 179.151 179.055 0.096 RESID 13 (R): CA 58.943 58.943 58.908 0.035 RESID 13 (R): CB 28.757 28.757 30.004 -1.247 RESID 13 (R): H 8.389 8.389 7.803 0.586 RESID 14 (I): N 119.238 119.238 120.607 -1.369 RESID 14 (I): HA 3.601 3.601 3.824 -0.223 RESID 14 (I): C 177.905 177.905 177.781 0.124 RESID 14 (I): CA 64.666 64.666 63.627 1.039 RESID 14 (I): CB 36.780 36.780 36.904 -0.124 RESID 14 (I): H 7.254 7.254 8.092 -0.838 RESID 15 (L): N 117.008 117.008 119.707 -2.699 RESID 15 (L): HA 3.921 3.921 4.193 -0.272 RESID 15 (L): C 178.062 178.062 179.728 -1.666 RESID 15 (L): CA 58.411 58.411 58.060 0.351 RESID 15 (L): CB 41.169 41.169 41.576 -0.407 RESID 15 (L): H 7.412 7.412 7.578 -0.166 RESID 16 (E): N 117.637 117.637 119.379 -1.742 RESID 16 (E): HA 3.701 3.701 3.946 -0.245 RESID 16 (E): C 179.182 179.182 178.735 0.447 RESID 16 (E): CA 59.417 59.417 59.224 0.193 RESID 16 (E): CB 29.459 29.459 29.228 0.231 RESID 16 (E): H 7.981 7.981 7.743 0.238 RESID 17 (E): N 119.759 119.759 120.795 -1.036 RESID 17 (E): HA 4.016 4.016 4.234 -0.218 RESID 17 (E): C 179.949 179.949 179.181 0.768 RESID 17 (E): CA 59.195 59.195 58.765 0.430 RESID 17 (E): CB 29.540 29.540 29.289 0.251 RESID 17 (E): H 8.248 8.248 8.057 0.191 RESID 18 (L): N 119.764 119.764 119.267 0.497 RESID 18 (L): HA 4.081 4.081 4.206 -0.125 RESID 18 (L): C 177.620 177.620 179.014 -1.394 RESID 18 (L): CA 57.678 57.678 57.387 0.291 RESID 18 (L): CB 41.110 41.110 41.710 -0.600 RESID 18 (L): H 8.486 8.486 8.313 0.173 RESID 19 (L): N 123.102 123.102 121.082 2.020 RESID 19 (L): HA 3.662 3.662 3.408 0.254 RESID 19 (L): C 178.343 178.343 178.224 0.119 RESID 19 (L): CA 59.236 59.236 58.479 0.757 RESID 19 (L): CB 40.651 40.651 41.359 -0.708 RESID 19 (L): H 7.870 7.870 7.764 0.106 RESID 20 (E): N 117.884 117.884 118.331 -0.447 RESID 20 (E): HA 3.904 3.904 3.965 -0.061 RESID 20 (E): C 177.707 177.707 179.410 -1.703 RESID 20 (E): CA 59.392 59.392 59.494 -0.102 RESID 20 (E): CB 28.977 28.977 29.337 -0.360 RESID 20 (E): H 7.497 7.497 7.662 -0.165 RESID 21 (V): N 117.709 117.709 119.691 -1.982 RESID 21 (V): HA 3.624 3.624 3.656 -0.032 RESID 21 (V): C 178.523 178.523 177.601 0.922 RESID 21 (V): CA 66.197 66.197 66.392 -0.195 RESID 21 (V): CB 31.147 31.147 31.721 -0.574 RESID 21 (V): H 7.514 7.514 7.290 0.224 RESID 22 (V): N 121.233 121.233 119.549 1.684 RESID 22 (V): HA 3.446 3.446 3.624 -0.178 RESID 22 (V): C 176.868 176.868 178.139 -1.271 RESID 22 (V): CA 67.013 67.013 66.713 0.300 RESID 22 (V): CB 31.314 31.314 31.658 -0.344 RESID 22 (V): H 7.863 7.863 7.440 0.423 RESID 23 (L): N 118.101 118.101 119.408 -1.307 RESID 23 (L): HA 4.065 4.065 4.027 0.038 RESID 23 (L): C 179.701 179.701 178.573 1.128 RESID 23 (L): CA 57.296 57.296 57.842 -0.546 RESID 23 (L): CB 41.704 41.704 41.701 0.003 RESID 23 (L): H 8.151 8.151 8.138 0.013 RESID 24 (K): N 114.622 114.622 116.730 -2.108 RESID 24 (K): HA 4.137 4.137 4.088 0.049 RESID 24 (K): C 178.062 178.062 178.883 -0.821 RESID 24 (K): CA 57.368 57.368 58.478 -1.111 RESID 24 (K): CB 32.594 32.594 32.474 0.120 RESID 24 (K): H 7.823 7.823 7.989 -0.166 RESID 25 (S): N 115.474 115.474 115.131 0.343 RESID 25 (S): HA 4.377 4.377 4.317 0.060 RESID 25 (S): C 174.520 174.520 174.673 -0.153 RESID 25 (S): CA 61.049 61.049 61.364 -0.314 RESID 25 (S): CB 63.777 63.777 64.187 -0.410 RESID 25 (S): H 7.798 7.798 7.795 0.003 RESID 26 (D): N 117.424 117.424 118.472 -1.048 RESID 26 (D): HA 4.886 4.886 5.004 -0.118 RESID 26 (D): C 173.521 173.521 174.076 -0.555 RESID 26 (D): CA 52.048 52.048 52.148 -0.100 RESID 26 (D): CB 42.202 42.202 43.187 -0.985 RESID 26 (D): H 7.990 7.990 8.005 -0.015 RESID 27 (P): HA 4.645 4.645 4.646 -0.001 RESID 27 (P): C 177.016 177.016 177.094 -0.078 RESID 27 (P): CA 63.601 63.601 63.599 0.002 RESID 27 (P): CB 32.173 32.173 32.574 -0.401 RESID 28 (N): N 115.839 115.839 117.154 -1.315 RESID 28 (N): HA 4.692 4.692 4.802 -0.110 RESID 28 (N): C 175.701 175.701 175.789 -0.088 RESID 28 (N): CA 53.472 53.472 53.725 -0.253 RESID 28 (N): CB 39.213 39.213 39.146 0.067 RESID 28 (N): H 8.608 8.608 8.262 0.346 RESID 29 (V): N 120.770 120.770 118.127 2.643 RESID 29 (V): HA 3.815 3.815 4.152 -0.337 RESID 29 (V): C 175.023 175.023 176.273 -1.250 RESID 29 (V): CA 62.552 62.552 62.457 0.095 RESID 29 (V): CB 32.147 32.147 32.135 0.012 RESID 29 (V): H 7.428 7.428 7.911 -0.483 RESID 30 (K): N 127.345 127.345 125.575 1.770 RESID 30 (K): HA 4.479 4.479 4.369 0.110 RESID 30 (K): C 174.777 174.777 176.383 -1.606 RESID 30 (K): CA 55.204 55.204 54.998 0.206 RESID 30 (K): CB 31.949 31.949 30.216 1.733 RESID 30 (K): H 8.457 8.457 8.404 0.053 RESID 31 (T): N 113.552 113.552 116.048 -2.496 RESID 31 (T): HA 5.723 5.723 4.820 0.903 RESID 31 (T): C 174.593 174.593 174.758 -0.165 RESID 31 (T): CA 59.030 59.030 61.860 -2.830 RESID 31 (T): CB 72.206 72.206 68.456 3.750 RESID 31 (T): H 8.164 8.164 8.179 -0.015 RESID 32 (V): N 119.206 119.206 127.616 -8.410 RESID 32 (V): HA 4.405 4.405 4.416 -0.011 RESID 32 (V): C 172.663 172.663 174.668 -2.005 RESID 32 (V): CA 61.072 61.072 61.254 -0.182 RESID 32 (V): CB 35.051 35.051 33.522 1.529 RESID 32 (V): H 8.615 8.615 8.695 -0.080 RESID 33 (R): N 130.278 130.278 127.225 3.053 RESID 33 (R): HA 5.331 5.331 5.244 0.087 RESID 33 (R): C 173.836 173.836 176.008 -2.172 RESID 33 (R): CA 54.150 54.150 55.048 -0.898 RESID 33 (R): CB 30.028 30.028 31.352 -1.324 RESID 33 (R): H 8.996 8.996 8.832 0.164 RESID 34 (T): N 121.695 121.695 119.247 2.448 RESID 34 (T): HA 4.483 4.483 4.350 0.133 RESID 34 (T): C 169.769 169.769 173.219 -3.450 RESID 34 (T): CA 60.814 60.814 61.331 -0.517 RESID 34 (T): CB 67.402 67.402 69.991 -2.589 RESID 34 (T): H 8.126 8.126 8.349 -0.223 RESID 35 (D): N 122.198 122.198 122.706 -0.508 RESID 35 (D): HA 4.824 4.824 4.297 0.527 RESID 35 (D): C 174.790 174.790 175.888 -1.098 RESID 35 (D): CA 53.386 53.386 53.829 -0.443 RESID 35 (D): CB 41.848 41.848 40.267 1.581 RESID 35 (D): H 7.983 7.983 8.329 -0.346 RESID 36 (D): N 121.091 121.091 121.444 -0.353 RESID 36 (D): HA 4.593 4.593 4.389 0.204 RESID 36 (D): C 176.189 176.189 176.647 -0.458 RESID 36 (D): CA 53.055 53.055 55.948 -2.893 RESID 36 (D): CB 42.159 42.159 41.628 0.531 RESID 36 (D): H 8.157 8.157 7.701 0.456 RESID 37 (K): N 125.839 125.839 114.973 10.866 RESID 37 (K): HA 3.722 3.722 3.706 0.016 RESID 37 (K): C 176.870 176.870 177.624 -0.754 RESID 37 (K): CA 59.404 59.404 59.529 -0.125 RESID 37 (K): CB 32.394 32.394 30.815 1.579 RESID 37 (K): H 8.843 8.843 8.255 0.588 RESID 38 (E): N 118.369 118.369 119.375 -1.006 RESID 38 (E): HA 4.007 4.007 3.840 0.167 RESID 38 (E): C 179.502 179.502 178.033 1.469 RESID 38 (E): CA 58.670 58.670 58.822 -0.152 RESID 38 (E): CB 28.474 28.474 29.259 -0.785 RESID 38 (E): H 8.182 8.182 8.139 0.043 RESID 39 (K): N 121.722 121.722 120.521 1.201 RESID 39 (K): HA 4.165 4.165 4.010 0.155 RESID 39 (K): C 178.500 178.500 178.402 0.098 RESID 39 (K): CA 57.736 57.736 59.249 -1.513 RESID 39 (K): CB 31.138 31.138 32.292 -1.154 RESID 39 (K): H 7.524 7.524 7.600 -0.076 RESID 40 (V): N 117.199 117.199 118.814 -1.615 RESID 40 (V): HA 3.228 3.228 3.571 -0.343 RESID 40 (V): C 177.362 177.362 177.955 -0.593 RESID 40 (V): CA 67.642 67.642 65.785 1.857 RESID 40 (V): CB 30.903 30.903 31.539 -0.636 RESID 40 (V): H 7.883 7.883 7.563 0.320 RESID 41 (K): N 117.677 117.677 119.315 -1.638 RESID 41 (K): HA 3.442 3.442 3.662 -0.220 RESID 41 (K): C 177.686 177.686 178.860 -1.174 RESID 41 (K): CA 60.809 60.809 59.079 1.730 RESID 41 (K): CB 31.615 31.615 31.092 0.523 RESID 41 (K): H 7.567 7.567 7.409 0.158 RESID 42 (E): N 118.369 118.369 119.459 -1.090 RESID 42 (E): HA 4.007 4.007 4.017 -0.010 RESID 42 (E): C 179.725 179.725 179.126 0.599 RESID 42 (E): CA 59.069 59.069 59.552 -0.483 RESID 42 (E): CB 29.539 29.539 29.095 0.444 RESID 42 (E): H 7.634 7.634 7.577 0.057 RESID 43 (E): N 117.906 117.906 119.054 -1.148 RESID 43 (E): HA 4.183 4.183 4.143 0.040 RESID 43 (E): C 179.757 179.757 179.413 0.344 RESID 43 (E): CA 58.366 58.366 58.578 -0.212 RESID 43 (E): CB 28.841 28.841 29.245 -0.405 RESID 43 (E): H 8.162 8.162 8.212 -0.050 RESID 44 (I): N 122.291 122.291 121.471 0.820 RESID 44 (I): HA 3.612 3.612 3.628 -0.016 RESID 44 (I): C 177.101 177.101 177.703 -0.602 RESID 44 (I): CA 66.355 66.355 66.102 0.254 RESID 44 (I): CB 37.460 37.460 37.915 -0.455 RESID 44 (I): H 8.742 8.742 8.390 0.352 RESID 45 (E): N 119.892 119.892 120.999 -1.107 RESID 45 (E): HA 4.058 4.058 4.199 -0.141 RESID 45 (E): C 178.991 178.991 179.232 -0.241 RESID 45 (E): CA 59.665 59.665 59.652 0.013 RESID 45 (E): CB 29.161 29.161 29.459 -0.298 RESID 45 (E): H 8.171 8.171 8.082 0.089 RESID 46 (K): N 118.064 118.064 118.547 -0.483 RESID 46 (K): HA 3.982 3.982 4.043 -0.061 RESID 46 (K): C 178.837 178.837 179.042 -0.205 RESID 46 (K): CA 59.741 59.741 59.239 0.502 RESID 46 (K): CB 32.443 32.443 32.288 0.155 RESID 46 (K): H 7.785 7.785 8.084 -0.299 RESID 47 (A): N 121.817 121.817 121.943 -0.126 RESID 47 (A): HA 4.031 4.031 4.069 -0.038 RESID 47 (A): C 179.859 179.859 179.866 -0.007 RESID 47 (A): CA 55.295 55.295 55.209 0.086 RESID 47 (A): CB 17.656 17.656 18.617 -0.961 RESID 47 (A): H 8.123 8.123 7.970 0.153 RESID 48 (R): N 119.080 119.080 118.919 0.161 RESID 48 (R): HA 4.089 4.089 4.157 -0.068 RESID 48 (R): C 180.155 180.155 178.563 1.592 RESID 48 (R): CA 59.197 59.197 57.987 1.210 RESID 48 (R): CB 29.510 29.510 29.262 0.248 RESID 48 (R): H 8.768 8.768 8.235 0.533 RESID 49 (K): N 119.951 119.951 120.385 -0.434 RESID 49 (K): HA 4.039 4.039 4.057 -0.018 RESID 49 (K): C 178.288 178.288 178.328 -0.040 RESID 49 (K): CA 58.837 58.837 58.989 -0.152 RESID 49 (K): CB 32.143 32.143 32.207 -0.064 RESID 49 (K): H 8.037 8.037 8.050 -0.013 RESID 50 (Q): N 115.284 115.284 116.831 -1.547 RESID 50 (Q): HA 4.342 4.342 4.252 0.090 RESID 50 (Q): C 176.180 176.180 176.686 -0.506 RESID 50 (Q): CA 55.741 55.741 55.538 0.203 RESID 50 (Q): CB 29.565 29.565 29.476 0.089 RESID 50 (Q): H 7.740 7.740 7.682 0.058 RESID 51 (G): N 109.725 109.725 108.062 1.663 RESID 51 (G): C 174.552 174.552 174.286 0.266 RESID 51 (G): CA 46.363 46.363 45.158 1.205 RESID 51 (G): H 8.027 8.027 7.781 0.246 RESID 52 (R): N 119.064 119.064 119.897 -0.833 RESID 52 (R): HA 4.897 4.897 4.768 0.129 RESID 52 (R): C 173.123 173.123 173.778 -0.655 RESID 52 (R): CA 52.247 52.247 53.159 -0.912 RESID 52 (R): CB 32.366 32.366 31.692 0.674 RESID 52 (R): H 7.969 7.969 8.089 -0.120 RESID 53 (P): HA 4.855 4.855 4.976 -0.121 RESID 53 (P): C 174.069 174.069 175.799 -1.730 RESID 53 (P): CA 61.818 61.818 61.995 -0.176 RESID 53 (P): CB 32.060 32.060 33.045 -0.985 RESID 54 (I): N 116.301 116.301 119.575 -3.274 RESID 54 (I): HA 5.238 5.238 4.541 0.697 RESID 54 (I): C 171.709 171.709 173.420 -1.711 RESID 54 (I): CA 57.774 57.774 59.773 -1.999 RESID 54 (I): CB 41.558 41.558 41.595 -0.037 RESID 54 (I): H 7.920 7.920 7.889 0.031 RESID 55 (V): N 126.302 126.302 128.775 -2.473 RESID 55 (V): HA 4.924 4.924 5.205 -0.281 RESID 55 (V): C 173.624 173.624 174.997 -1.373 RESID 55 (V): CA 59.795 59.795 60.042 -0.247 RESID 55 (V): CB 32.828 32.828 32.424 0.404 RESID 55 (V): H 8.652 8.652 8.510 0.142 RESID 56 (I): N 127.503 127.503 128.703 -1.200 RESID 56 (I): HA 4.664 4.664 4.968 -0.304 RESID 56 (I): C 173.479 173.479 175.311 -1.832 RESID 56 (I): CA 59.007 59.007 58.629 0.378 RESID 56 (I): CB 40.285 40.285 38.139 2.146 RESID 56 (I): H 9.124 9.124 8.101 1.023 RESID 57 (F): N 125.302 125.302 128.604 -3.302 RESID 57 (F): HA 5.216 5.216 5.026 0.190 RESID 57 (F): C 174.536 174.536 175.739 -1.203 RESID 57 (F): CA 56.961 56.961 57.460 -0.499 RESID 57 (F): CB 40.429 40.429 39.577 0.853 RESID 57 (F): H 8.971 8.971 8.414 0.557 RESID 58 (I): N 126.472 126.472 118.687 7.785 RESID 58 (I): HA 4.515 4.515 4.831 -0.316 RESID 58 (I): C 173.391 173.391 173.726 -0.335 RESID 58 (I): CA 59.090 59.090 59.719 -0.629 RESID 58 (I): CB 41.742 41.742 42.456 -0.714 RESID 58 (I): H 9.248 9.248 8.643 0.605 RESID 59 (R): N 124.681 124.681 123.761 0.920 RESID 59 (R): HA 4.929 4.929 5.387 -0.458 RESID 59 (R): C 178.521 178.521 177.454 1.067 RESID 59 (R): CA 55.742 55.742 54.424 1.318 RESID 59 (R): CB 30.918 30.918 32.257 -1.339 RESID 59 (R): H 8.587 8.587 8.932 -0.345 RESID 60 (G): N 108.848 108.848 116.957 -8.109 RESID 60 (G): C 174.775 174.775 174.724 0.051 RESID 60 (G): CA 46.967 46.967 47.009 -0.042 RESID 60 (G): H 7.732 7.732 8.496 -0.764 RESID 61 (A): N 120.877 120.877 126.797 -5.920 RESID 61 (A): HA 4.144 4.144 4.118 0.026 RESID 61 (A): C 177.769 177.769 179.860 -2.091 RESID 61 (A): CA 53.449 53.449 54.246 -0.797 RESID 61 (A): CB 18.371 18.371 18.479 -0.108 RESID 61 (A): H 7.852 7.852 7.767 0.085 RESID 62 (Y): HA 4.800 4.800 4.277 0.523 RESID 62 (Y): CA 63.039 63.039 57.599 5.440 RESID 62 (Y): CB 37.440 37.440 37.313 0.127 RESID 63 (E): HA 3.685 3.685 3.841 -0.156 RESID 63 (E): C 176.251 176.251 178.282 -2.031 RESID 63 (E): CA 59.258 59.258 58.893 0.365 RESID 63 (E): CB 29.412 29.412 28.280 1.132 RESID 64 (E): N 119.209 119.209 120.368 -1.159 RESID 64 (E): HA 3.901 3.901 4.062 -0.161 RESID 64 (E): C 178.251 178.251 178.840 -0.589 RESID 64 (E): CA 59.212 59.212 58.833 0.379 RESID 64 (E): CB 28.645 28.645 29.378 -0.733 RESID 64 (E): H 8.878 8.878 7.730 1.148 RESID 65 (V): N 116.728 116.728 119.354 -2.626 RESID 65 (V): HA 3.982 3.982 3.936 0.046 RESID 65 (V): C 176.915 176.915 177.980 -1.065 RESID 65 (V): CA 64.609 64.609 65.412 -0.803 RESID 65 (V): CB 31.895 31.895 31.876 0.019 RESID 65 (V): H 7.652 7.652 7.533 0.119 RESID 66 (V): N 119.462 119.462 119.415 0.047 RESID 66 (V): HA 3.314 3.314 3.656 -0.342 RESID 66 (V): C 177.142 177.142 177.421 -0.279 RESID 66 (V): CA 67.335 67.335 66.258 1.077 RESID 66 (V): CB 31.430 31.430 31.402 0.028 RESID 66 (V): H 7.896 7.896 7.675 0.221 RESID 67 (R): HA 3.628 3.628 3.957 -0.329 RESID 67 (R): C 177.841 177.841 177.944 -0.103 RESID 67 (R): CA 60.052 60.052 60.076 -0.024 RESID 67 (R): CB 29.393 29.393 30.231 -0.838 RESID 68 (D): N 118.316 118.316 117.445 0.871 RESID 68 (D): HA 4.361 4.361 4.822 -0.461 RESID 68 (D): C 178.945 178.945 178.583 0.362 RESID 68 (D): CA 57.311 57.311 56.495 0.816 RESID 68 (D): CB 41.514 41.514 40.354 1.160 RESID 68 (D): H 7.625 7.625 7.834 -0.209 RESID 69 (I): N 119.231 119.231 120.695 -1.464 RESID 69 (I): HA 3.630 3.630 3.726 -0.096 RESID 69 (I): C 177.138 177.138 177.949 -0.811 RESID 69 (I): CA 64.540 64.540 65.190 -0.650 RESID 69 (I): CB 37.050 37.050 37.781 -0.731 RESID 69 (I): H 8.113 8.113 7.905 0.208 RESID 70 (V): N 120.164 120.164 120.218 -0.054 RESID 70 (V): HA 3.417 3.417 3.561 -0.144 RESID 70 (V): C 177.079 177.079 177.668 -0.589 RESID 70 (V): CA 67.274 67.274 67.529 -0.255 RESID 70 (V): CB 31.258 31.258 31.420 -0.162 RESID 70 (V): H 8.478 8.478 8.360 0.118 RESID 71 (E): N 118.293 118.293 119.799 -1.506 RESID 71 (E): HA 4.054 4.054 4.240 -0.186 RESID 71 (E): C 179.009 179.009 179.212 -0.203 RESID 71 (E): CA 59.416 59.416 59.313 0.103 RESID 71 (E): CB 28.822 28.822 29.498 -0.676 RESID 71 (E): H 8.152 8.152 7.633 0.519 RESID 72 (Y): N 120.091 120.091 120.302 -0.211 RESID 72 (Y): HA 4.162 4.162 4.117 0.045 RESID 72 (Y): C 176.404 176.404 177.060 -0.656 RESID 72 (Y): CA 61.132 61.132 61.496 -0.364 RESID 72 (Y): CB 38.137 38.137 38.526 -0.389 RESID 72 (Y): H 7.959 7.959 7.769 0.190 RESID 73 (A): N 120.133 120.133 120.465 -0.332 RESID 73 (A): HA 3.630 3.630 3.828 -0.198 RESID 73 (A): C 179.182 179.182 179.339 -0.157 RESID 73 (A): CA 55.112 55.112 55.069 0.043 RESID 73 (A): CB 18.191 18.191 18.255 -0.064 RESID 73 (A): H 8.604 8.604 8.227 0.377 RESID 74 (Q): N 115.553 115.553 116.529 -0.976 RESID 74 (Q): HA 4.138 4.138 3.987 0.151 RESID 74 (Q): C 180.595 180.595 178.261 2.334 RESID 74 (Q): CA 59.095 59.095 58.470 0.625 RESID 74 (Q): CB 28.575 28.575 28.685 -0.110 RESID 74 (Q): H 8.619 8.619 8.152 0.467 RESID 75 (K): N 122.396 122.396 118.614 3.782 RESID 75 (K): HA 4.028 4.028 4.039 -0.011 RESID 75 (K): C 178.521 178.521 178.177 0.344 RESID 75 (K): CA 59.058 59.058 58.109 0.949 RESID 75 (K): CB 31.599 31.599 31.435 0.164 RESID 75 (K): H 8.123 8.123 7.235 0.888 RESID 76 (E): N 116.294 116.294 116.380 -0.086 RESID 76 (E): HA 4.099 4.099 4.183 -0.084 RESID 76 (E): C 175.957 175.957 177.556 -1.599 RESID 76 (E): CA 55.605 55.605 56.270 -0.665 RESID 76 (E): CB 29.824 29.824 29.454 0.370 RESID 76 (E): H 7.450 7.450 7.498 -0.048 RESID 77 (G): N 107.446 107.446 108.031 -0.585 RESID 77 (G): C 174.520 174.520 174.200 0.320 RESID 77 (G): CA 45.807 45.807 45.520 0.287 RESID 77 (G): H 7.763 7.763 7.679 0.084 RESID 78 (L): N 120.179 120.179 119.151 1.028 RESID 78 (L): HA 4.388 4.388 4.506 -0.118 RESID 78 (L): C 175.914 175.914 176.552 -0.638 RESID 78 (L): CA 53.472 53.472 53.900 -0.428 RESID 78 (L): CB 41.889 41.889 43.091 -1.202 RESID 78 (L): H 7.930 7.930 7.997 -0.067 RESID 79 (R): N 122.207 122.207 123.978 -1.771 RESID 79 (R): HA 4.397 4.397 4.284 0.113 RESID 79 (R): C 174.960 174.960 174.512 0.448 RESID 79 (R): CA 55.648 55.648 55.655 -0.007 RESID 79 (R): CB 30.476 30.476 30.010 0.466 RESID 79 (R): H 8.241 8.241 8.185 0.056 RESID 80 (V): N 123.333 123.333 126.296 -2.963 RESID 80 (V): HA 5.295 5.295 4.508 0.787 RESID 80 (V): C 174.048 174.048 174.379 -0.331 RESID 80 (V): CA 60.041 60.041 61.813 -1.772 RESID 80 (V): CB 34.305 34.305 32.936 1.369 RESID 80 (V): H 8.359 8.359 8.590 -0.231 RESID 81 (L): N 128.719 128.719 130.517 -1.798 RESID 81 (L): HA 5.104 5.104 5.148 -0.044 RESID 81 (L): C 174.484 174.484 174.465 0.019 RESID 81 (L): CA 54.120 54.120 53.870 0.250 RESID 81 (L): CB 44.955 44.955 46.207 -1.252 RESID 81 (L): H 8.650 8.650 8.909 -0.259 RESID 82 (V): N 122.487 122.487 124.422 -1.935 RESID 82 (V): HA 5.097 5.097 4.716 0.381 RESID 82 (V): C 174.525 174.525 174.312 0.213 RESID 82 (V): CA 60.285 60.285 60.454 -0.169 RESID 82 (V): CB 34.789 34.789 32.981 1.808 RESID 82 (V): H 8.781 8.781 8.610 0.171 RESID 83 (I): N 128.082 128.082 127.883 0.199 RESID 83 (I): HA 4.930 4.930 4.499 0.431 RESID 83 (I): C 172.925 172.925 174.749 -1.824 RESID 83 (I): CA 59.941 59.941 60.725 -0.784 RESID 83 (I): CB 40.186 40.186 38.086 2.100 RESID 83 (I): H 9.527 9.527 8.640 0.887 RESID 84 (K): N 128.493 128.493 128.979 -0.486 RESID 84 (K): HA 5.048 5.048 5.431 -0.383 RESID 84 (K): C 174.027 174.027 174.250 -0.223 RESID 84 (K): CA 53.253 53.253 54.133 -0.880 RESID 84 (K): CB 34.652 34.652 37.060 -2.408 RESID 84 (K): H 8.721 8.721 9.000 -0.279 RESID 85 (V): N 126.729 126.729 126.235 0.494 RESID 85 (V): HA 4.736 4.736 4.631 0.105 RESID 85 (V): C 175.935 175.935 173.425 2.510 RESID 85 (V): CA 60.200 60.200 59.674 0.526 RESID 85 (V): CB 30.847 30.847 33.916 -3.069 RESID 85 (V): H 8.643 8.643 8.543 0.100 RESID 86 (A): N 132.930 132.930 130.960 1.970 RESID 86 (A): HA 4.430 4.430 4.627 -0.197 RESID 86 (A): C 175.635 175.635 176.372 -0.737 RESID 86 (A): CA 51.504 51.504 50.876 0.628 RESID 86 (A): CB 20.821 20.821 20.462 0.359 RESID 86 (A): H 8.835 8.835 8.675 0.160 RESID 87 (Q): N 118.719 118.719 120.878 -2.159 RESID 87 (Q): HA 4.469 4.469 4.370 0.099 RESID 87 (Q): C 175.949 175.949 174.896 1.053 RESID 87 (Q): CA 55.260 55.260 55.095 0.165 RESID 87 (Q): CB 30.432 30.432 29.336 1.096 RESID 87 (Q): H 8.570 8.570 8.718 -0.148 RESID 88 (D): HA 4.480 4.480 4.372 0.108 RESID 88 (D): CA 55.454 55.454 54.651 0.803 RESID 88 (D): CB 41.204 41.204 40.733 0.471 RESID 89 (Q): HA 4.047 4.047 4.527 -0.480 RESID 89 (Q): CA 56.687 56.687 54.903 1.784 RESID 89 (Q): CB 27.850 27.850 30.849 -2.999 RESID 92 (L): N 125.291 125.291 118.227 7.064 RESID 92 (L): HA 4.201 4.201 4.089 0.112 RESID 92 (L): CA 55.057 55.057 57.519 -2.462 RESID 92 (L): CB 42.046 42.046 41.531 0.516 RESID 92 (L): H 8.277 8.277 7.960 0.317 RESID 93 (E): CB 29.756 29.756 29.090 0.666 RESID 94 (R): HA 4.049 4.049 4.130 -0.081 RESID 94 (R): C 178.544 178.544 178.194 0.350 RESID 94 (R): CA 58.607 58.607 59.607 -1.000 RESID 94 (R): CB 29.614 29.614 30.283 -0.669 RESID 95 (F): N 117.407 117.407 118.970 -1.563 RESID 95 (F): HA 4.375 4.375 4.221 0.154 RESID 95 (F): CA 60.231 60.231 60.756 -0.525 RESID 95 (F): CB 37.942 37.942 38.777 -0.835 RESID 95 (F): H 8.419 8.419 7.633 0.786 RESID 96 (Y): HA 3.808 3.808 3.773 0.035 RESID 96 (Y): C 177.728 177.728 177.419 0.309 RESID 96 (Y): CA 63.156 63.156 61.405 1.751 RESID 96 (Y): CB 37.700 37.700 38.412 -0.712 RESID 97 (E): N 119.054 119.054 117.733 1.321 RESID 97 (E): HA 4.063 4.063 3.600 0.463 RESID 97 (E): C 179.071 179.071 178.609 0.462 RESID 97 (E): CA 58.760 58.760 58.896 -0.136 RESID 97 (E): CB 29.172 29.172 29.317 -0.145 RESID 97 (E): H 7.858 7.858 8.067 -0.209 RESID 98 (Q): N 119.385 119.385 119.724 -0.339 RESID 98 (Q): HA 3.901 3.901 4.022 -0.121 RESID 98 (Q): C 177.599 177.599 178.582 -0.983 RESID 98 (Q): CA 58.311 58.311 58.439 -0.128 RESID 98 (Q): CB 27.766 27.766 28.168 -0.401 RESID 98 (Q): H 7.747 7.747 7.573 0.174 RESID 99 (L): N 118.348 118.348 118.912 -0.564 RESID 99 (L): HA 4.019 4.019 3.937 0.082 RESID 99 (L): C 178.669 178.669 178.738 -0.069 RESID 99 (L): CA 57.430 57.430 57.887 -0.457 RESID 99 (L): CB 41.503 41.503 41.224 0.279 RESID 99 (L): H 7.891 7.891 7.431 0.460 RESID 100 (K): N 118.332 118.332 118.871 -0.539 RESID 100 (K): HA 4.509 4.509 4.021 0.488 RESID 100 (K): C 180.846 180.846 178.473 2.373 RESID 100 (K): CA 59.088 59.088 58.069 1.019 RESID 100 (K): CB 32.269 32.269 32.061 0.208 RESID 100 (K): H 7.560 7.560 7.306 0.254 RESID 101 (K): N 121.944 121.944 116.742 5.202 RESID 101 (K): HA 4.072 4.072 4.175 -0.103 RESID 101 (K): C 177.707 177.707 177.241 0.466 RESID 101 (K): CA 58.871 58.871 58.095 0.776 RESID 101 (K): CB 32.095 32.095 32.277 -0.182 RESID 101 (K): H 7.959 7.959 7.771 0.188 RESID 102 (D): N 118.788 118.788 119.634 -0.846 RESID 102 (D): HA 4.694 4.694 4.438 0.256 RESID 102 (D): C 176.359 176.359 177.591 -1.232 RESID 102 (D): CA 54.579 54.579 55.475 -0.896 RESID 102 (D): CB 40.574 40.574 41.848 -1.274 RESID 102 (D): H 7.893 7.893 7.635 0.258 RESID 103 (G): N 107.024 107.024 105.657 1.367 RESID 103 (G): C 174.328 174.328 174.366 -0.038 RESID 103 (G): CA 45.345 45.345 44.849 0.496 RESID 103 (G): H 7.866 7.866 8.158 -0.292 RESID 104 (V): N 123.060 123.060 123.453 -0.393 RESID 104 (V): HA 3.973 3.973 3.857 0.116 RESID 104 (V): C 175.023 175.023 174.531 0.492 RESID 104 (V): CA 61.878 61.878 63.225 -1.347 RESID 104 (V): CB 32.088 32.088 31.678 0.410 RESID 104 (V): H 7.955 7.955 7.654 0.301 RESID 105 (D): N 127.987 127.987 126.446 1.541 RESID 105 (D): HA 4.575 4.575 4.711 -0.136 RESID 105 (D): C 173.624 173.624 174.607 -0.983 RESID 105 (D): CA 54.087 54.087 53.843 0.244 RESID 105 (D): CB 40.660 40.660 42.997 -2.337 RESID 105 (D): H 8.399 8.399 8.012 0.387 RESID 106 (V): N 125.798 125.798 122.268 3.530 RESID 106 (V): HA 4.815 4.815 4.746 0.069 RESID 106 (V): C 174.902 174.902 175.660 -0.758 RESID 106 (V): CA 60.194 60.194 60.856 -0.662 RESID 106 (V): CB 34.179 34.179 32.997 1.182 RESID 106 (V): H 7.550 7.550 8.361 -0.811 RESID 107 (R): N 128.099 128.099 128.361 -0.262 RESID 107 (R): HA 4.876 4.876 4.562 0.314 RESID 107 (R): C 173.815 173.815 175.436 -1.621 RESID 107 (R): CA 53.386 53.386 53.602 -0.216 RESID 107 (R): CB 31.195 31.195 29.588 1.607 RESID 107 (R): H 9.132 9.132 8.948 0.184 RESID 108 (V): N 123.979 123.979 122.496 1.483 RESID 108 (V): HA 4.942 4.942 4.750 0.192 RESID 108 (V): C 175.854 175.854 176.040 -0.186 RESID 108 (V): CA 60.017 60.017 61.448 -1.431 RESID 108 (V): CB 32.844 32.844 31.694 1.150 RESID 108 (V): H 8.561 8.561 8.405 0.156 RESID 109 (T): N 120.144 120.144 118.854 1.290 RESID 109 (T): HA 4.815 4.815 4.511 0.304 RESID 109 (T): C 171.867 171.867 175.271 -3.404 RESID 109 (T): CA 59.613 59.613 62.483 -2.870 RESID 109 (T): CB 69.720 69.720 70.460 -0.740 RESID 109 (T): H 8.803 8.803 8.775 0.028 RESID 110 (D): N 123.212 123.212 118.179 5.033 RESID 110 (D): HA 4.969 4.969 4.525 0.444 RESID 110 (D): C 175.739 175.739 174.151 1.588 RESID 110 (D): CA 53.243 53.243 55.794 -2.551 RESID 110 (D): CB 41.351 41.351 39.140 2.211 RESID 110 (D): H 8.363 8.363 8.181 0.182 RESID 111 (N): N 116.298 116.298 115.147 1.151 RESID 111 (N): HA 4.876 4.876 4.907 -0.031 RESID 111 (N): C 174.756 174.756 175.324 -0.568 RESID 111 (N): CA 52.132 52.132 52.478 -0.346 RESID 111 (N): CB 40.765 40.765 41.716 -0.951 RESID 111 (N): H 8.085 8.085 7.405 0.679 RESID 112 (E): HA 3.848 3.848 3.874 -0.026 RESID 112 (E): C 177.016 177.016 178.171 -1.155 RESID 112 (E): CA 59.480 59.480 60.442 -0.962 RESID 112 (E): CB 29.674 29.674 29.724 -0.051 RESID 113 (D): N 121.033 121.033 118.677 2.356 RESID 113 (D): HA 4.413 4.413 4.472 -0.059 RESID 113 (D): C 178.988 178.988 178.329 0.659 RESID 113 (D): CA 57.855 57.855 56.905 0.950 RESID 113 (D): CB 40.502 40.502 40.694 -0.192 RESID 113 (D): H 8.219 8.219 8.201 0.018 RESID 114 (E): N 121.280 121.280 119.370 1.910 RESID 114 (E): HA 4.065 4.065 4.124 -0.059 RESID 114 (E): C 178.776 178.776 178.218 0.558 RESID 114 (E): CA 58.714 58.714 58.668 0.046 RESID 114 (E): CB 29.213 29.213 29.073 0.140 RESID 114 (E): H 8.296 8.296 8.561 -0.265 RESID 115 (A): N 120.924 120.924 122.731 -1.807 RESID 115 (A): HA 3.838 3.838 3.970 -0.132 RESID 115 (A): C 178.502 178.502 179.422 -0.920 RESID 115 (A): CA 55.638 55.638 55.738 -0.100 RESID 115 (A): CB 18.497 18.497 18.412 0.085 RESID 115 (A): H 7.853 7.853 8.115 -0.262 RESID 116 (K): N 116.616 116.616 116.850 -0.234 RESID 116 (K): HA 3.719 3.719 4.068 -0.349 RESID 116 (K): C 178.097 178.097 178.909 -0.812 RESID 116 (K): CA 60.752 60.752 58.993 1.759 RESID 116 (K): CB 32.555 32.555 31.941 0.614 RESID 116 (K): H 8.091 8.091 7.579 0.512 RESID 117 (K): N 118.990 118.990 120.466 -1.476 RESID 117 (K): HA 3.911 3.911 3.941 -0.030 RESID 117 (K): C 179.186 179.186 178.873 0.313 RESID 117 (K): CA 59.571 59.571 60.155 -0.584 RESID 117 (K): CB 32.520 32.520 32.383 0.137 RESID 117 (K): H 7.742 7.742 7.751 -0.009 RESID 118 (R): N 117.441 117.441 118.756 -1.315 RESID 118 (R): HA 4.140 4.140 4.114 0.026 RESID 118 (R): C 178.921 178.921 178.951 -0.030 RESID 118 (R): CA 57.671 57.671 58.741 -1.070 RESID 118 (R): CB 29.661 29.661 30.106 -0.445 RESID 118 (R): H 8.468 8.468 8.105 0.363 RESID 119 (L): N 120.100 120.100 121.434 -1.334 RESID 119 (L): HA 3.960 3.960 3.904 0.056 RESID 119 (L): C 177.554 177.554 178.491 -0.937 RESID 119 (L): CA 57.881 57.881 58.216 -0.335 RESID 119 (L): CB 41.889 41.889 41.518 0.371 RESID 119 (L): H 8.322 8.322 8.166 0.156 RESID 120 (K): N 118.238 118.238 118.835 -0.597 RESID 120 (K): HA 3.822 3.822 3.883 -0.061 RESID 120 (K): C 178.703 178.703 178.444 0.259 RESID 120 (K): CA 60.346 60.346 59.752 0.594 RESID 120 (K): CB 32.236 32.236 32.261 -0.025 RESID 120 (K): H 7.990 7.990 7.655 0.335 RESID 121 (E): HA 4.022 4.022 4.030 -0.008 RESID 121 (E): C 177.769 177.769 179.140 -1.371 RESID 121 (E): CA 58.922 58.922 59.341 -0.419 RESID 121 (E): CB 29.454 29.454 29.538 -0.084 RESID 122 (L): N 119.454 119.454 118.098 1.356 RESID 122 (L): HA 4.133 4.133 4.243 -0.110 RESID 122 (L): C 178.991 178.991 179.636 -0.645 RESID 122 (L): CA 57.326 57.326 56.720 0.606 RESID 122 (L): CB 41.679 41.679 42.194 -0.515 RESID 122 (L): H 7.930 7.930 7.783 0.147 RESID 123 (L): N 117.862 117.862 120.629 -2.767 RESID 123 (L): HA 4.067 4.067 4.089 -0.022 RESID 123 (L): C 179.178 179.178 178.470 0.708 RESID 123 (L): CA 56.920 56.920 57.819 -0.899 RESID 123 (L): CB 41.210 41.210 42.004 -0.794 RESID 123 (L): H 8.095 8.095 7.978 0.117 RESID 124 (E): N 118.975 118.975 118.155 0.820 RESID 124 (E): HA 4.129 4.129 4.090 0.039 RESID 124 (E): C 177.777 177.777 177.869 -0.092 RESID 124 (E): CA 58.087 58.087 58.657 -0.570 RESID 124 (E): CB 29.540 29.540 29.697 -0.157 RESID 124 (E): H 7.930 7.930 7.916 0.014 RESID 125 (K): N 118.933 118.933 117.415 1.518 RESID 125 (K): HA 4.337 4.337 4.413 -0.076 RESID 125 (K): C 178.188 178.188 175.189 2.999 RESID 125 (K): CA 56.980 56.980 55.858 1.122 RESID 125 (K): CB 32.608 32.608 33.064 -0.456 RESID 125 (K): H 7.729 7.729 7.584 0.145 RESID 126 (V): N 117.933 117.933 118.735 -0.802 RESID 126 (V): HA 4.022 4.022 3.728 0.294 RESID 126 (V): C 176.947 176.947 175.913 1.034 RESID 126 (V): CA 63.641 63.641 63.371 0.270 RESID 126 (V): CB 31.859 31.859 30.078 1.781 RESID 126 (V): H 8.044 8.044 7.603 0.441 RESID 127 (G): N 109.813 109.813 111.755 -1.942 RESID 127 (G): C 174.264 174.264 173.512 0.752 RESID 127 (G): CA 45.279 45.279 46.402 -1.123 RESID 127 (G): H 8.279 8.279 8.376 -0.097 RESID 128 (S): N 115.185 115.185 112.303 2.882 RESID 128 (S): HA 4.462 4.462 4.717 -0.255 RESID 128 (S): C 174.775 174.775 172.856 1.919 RESID 128 (S): CA 58.739 58.739 57.197 1.542 RESID 128 (S): CB 63.850 63.850 66.924 -3.075 RESID 128 (S): H 8.048 8.048 7.325 0.723 RESID 129 (L): N 123.060 123.060 121.522 1.538 RESID 129 (L): HA 4.298 4.298 4.418 -0.120 RESID 129 (L): C 177.313 177.313 175.430 1.883 RESID 129 (L): CA 55.158 55.158 56.304 -1.146 RESID 129 (L): CB 41.837 41.837 42.166 -0.329 RESID 129 (L): H 8.147 8.147 8.605 -0.458 RESID 130 (E): N 120.088 120.088 120.309 -0.221 RESID 130 (E): HA 4.181 4.181 4.005 0.176 RESID 130 (E): C 176.148 176.148 175.271 0.877 RESID 130 (E): CA 56.726 56.726 57.618 -0.892 RESID 130 (E): CB 30.026 30.026 28.207 1.819 RESID 130 (E): H 8.242 8.242 8.469 -0.227 N HA C CA CB H RESID 3 (T): ----- -0.687 -1.037 2.943 -0.542 ----- RESID 4 (V): 5.529 0.130 -1.397 -0.878 0.434 0.496 RESID 5 (V): 3.785 -0.584 -0.813 1.133 -0.864 0.310 RESID 6 (I): 0.158 0.115 -2.009 0.385 -0.265 1.294 RESID 7 (V): -0.385 0.423 -1.448 -1.161 1.260 0.835 RESID 8 (V): -5.168 0.717 0.605 -2.138 2.207 0.286 RESID 9 (S): -5.512 -0.454 0.955 0.473 -1.379 -0.079 RESID 10 (N): ----- 0.445 1.810 -1.400 -0.910 ----- RESID 11 (D): 2.834 0.044 -0.162 0.105 -0.597 0.496 RESID 12 (E): 2.562 -0.338 -0.615 0.792 -0.225 0.371 RESID 13 (R): -0.763 -0.022 0.096 0.035 -1.247 0.586 RESID 14 (I): -1.369 -0.223 0.124 1.039 -0.124 -0.838 RESID 15 (L): -2.699 -0.272 -1.666 0.351 -0.407 -0.166 RESID 16 (E): -1.742 -0.245 0.447 0.193 0.231 0.238 RESID 17 (E): -1.036 -0.218 0.768 0.430 0.251 0.191 RESID 18 (L): 0.497 -0.125 -1.394 0.291 -0.600 0.173 RESID 19 (L): 2.020 0.254 0.119 0.757 -0.708 0.106 RESID 20 (E): -0.447 -0.061 -1.703 -0.102 -0.360 -0.165 RESID 21 (V): -1.982 -0.032 0.922 -0.195 -0.574 0.224 RESID 22 (V): 1.684 -0.178 -1.271 0.300 -0.344 0.423 RESID 23 (L): -1.307 0.038 1.128 -0.546 0.003 0.013 RESID 24 (K): -2.108 0.049 -0.821 -1.111 0.120 -0.166 RESID 25 (S): 0.343 0.060 -0.153 -0.314 -0.410 0.003 RESID 26 (D): -1.048 -0.118 -0.555 -0.100 -0.985 -0.015 RESID 27 (P): ----- -0.001 -0.078 0.002 -0.401 ----- RESID 28 (N): -1.315 -0.110 -0.088 -0.253 0.067 0.346 RESID 29 (V): 2.643 -0.337 -1.250 0.095 0.012 -0.483 RESID 30 (K): 1.770 0.110 -1.606 0.206 1.733 0.053 RESID 31 (T): -2.496 0.903 -0.165 -2.830 3.750 -0.015 RESID 32 (V): -8.410 -0.011 -2.005 -0.182 1.529 -0.080 RESID 33 (R): 3.053 0.087 -2.172 -0.898 -1.324 0.164 RESID 34 (T): 2.448 0.133 -3.450 -0.517 -2.589 -0.223 RESID 35 (D): -0.508 0.527 -1.098 -0.443 1.581 -0.346 RESID 36 (D): -0.353 0.204 -0.458 -2.893 0.531 0.456 RESID 37 (K): 10.866 0.016 -0.754 -0.125 1.579 0.588 RESID 38 (E): -1.006 0.167 1.469 -0.152 -0.785 0.043 RESID 39 (K): 1.201 0.155 0.098 -1.513 -1.154 -0.076 RESID 40 (V): -1.615 -0.343 -0.593 1.857 -0.636 0.320 RESID 41 (K): -1.638 -0.220 -1.174 1.730 0.523 0.158 RESID 42 (E): -1.090 -0.010 0.599 -0.483 0.444 0.057 RESID 43 (E): -1.148 0.040 0.344 -0.212 -0.405 -0.050 RESID 44 (I): 0.820 -0.016 -0.602 0.254 -0.455 0.352 RESID 45 (E): -1.107 -0.141 -0.241 0.013 -0.298 0.089 RESID 46 (K): -0.483 -0.061 -0.205 0.502 0.155 -0.299 RESID 47 (A): -0.126 -0.038 -0.007 0.086 -0.961 0.153 RESID 48 (R): 0.161 -0.068 1.592 1.210 0.248 0.533 RESID 49 (K): -0.434 -0.018 -0.040 -0.152 -0.064 -0.013 RESID 50 (Q): -1.547 0.090 -0.506 0.203 0.089 0.058 RESID 51 (G): 1.663 ----- 0.266 1.205 ----- 0.246 RESID 52 (R): -0.833 0.129 -0.655 -0.912 0.674 -0.120 RESID 53 (P): ----- -0.121 -1.730 -0.176 -0.985 ----- RESID 54 (I): -3.274 0.697 -1.711 -1.999 -0.037 0.031 RESID 55 (V): -2.473 -0.281 -1.373 -0.247 0.404 0.142 RESID 56 (I): -1.200 -0.304 -1.832 0.378 2.146 1.023 RESID 57 (F): -3.302 0.190 -1.203 -0.499 0.853 0.557 RESID 58 (I): 7.785 -0.316 -0.335 -0.629 -0.714 0.605 RESID 59 (R): 0.920 -0.458 1.067 1.318 -1.339 -0.345 RESID 60 (G): -8.109 ----- 0.051 -0.042 ----- -0.764 RESID 61 (A): -5.920 0.026 -2.091 -0.797 -0.108 0.085 RESID 62 (Y): ----- 0.523 ----- 5.440 0.127 ----- RESID 63 (E): ----- -0.156 -2.031 0.365 1.132 ----- RESID 64 (E): -1.159 -0.161 -0.589 0.379 -0.733 1.148 RESID 65 (V): -2.626 0.046 -1.065 -0.803 0.019 0.119 RESID 66 (V): 0.047 -0.342 -0.279 1.077 0.028 0.221 RESID 67 (R): ----- -0.329 -0.103 -0.024 -0.838 ----- RESID 68 (D): 0.871 -0.461 0.362 0.816 1.160 -0.209 RESID 69 (I): -1.464 -0.096 -0.811 -0.650 -0.731 0.208 RESID 70 (V): -0.054 -0.144 -0.589 -0.255 -0.162 0.118 RESID 71 (E): -1.506 -0.186 -0.203 0.103 -0.676 0.519 RESID 72 (Y): -0.211 0.045 -0.656 -0.364 -0.389 0.190 RESID 73 (A): -0.332 -0.198 -0.157 0.043 -0.064 0.377 RESID 74 (Q): -0.976 0.151 2.334 0.625 -0.110 0.467 RESID 75 (K): 3.782 -0.011 0.344 0.949 0.164 0.888 RESID 76 (E): -0.086 -0.084 -1.599 -0.665 0.370 -0.048 RESID 77 (G): -0.585 ----- 0.320 0.287 ----- 0.084 RESID 78 (L): 1.028 -0.118 -0.638 -0.428 -1.202 -0.067 RESID 79 (R): -1.771 0.113 0.448 -0.007 0.466 0.056 RESID 80 (V): -2.963 0.787 -0.331 -1.772 1.369 -0.231 RESID 81 (L): -1.798 -0.044 0.019 0.250 -1.252 -0.259 RESID 82 (V): -1.935 0.381 0.213 -0.169 1.808 0.171 RESID 83 (I): 0.199 0.431 -1.824 -0.784 2.100 0.887 RESID 84 (K): -0.486 -0.383 -0.223 -0.880 -2.408 -0.279 RESID 85 (V): 0.494 0.105 2.510 0.526 -3.069 0.100 RESID 86 (A): 1.970 -0.197 -0.737 0.628 0.359 0.160 RESID 87 (Q): -2.159 0.099 1.053 0.165 1.096 -0.148 RESID 88 (D): ----- 0.108 ----- 0.803 0.471 ----- RESID 89 (Q): ----- -0.480 ----- 1.784 -2.999 ----- RESID 92 (L): 7.064 0.112 ----- -2.462 0.516 0.317 RESID 93 (E): ----- ----- ----- ----- 0.666 ----- RESID 94 (R): ----- -0.081 0.350 -1.000 -0.669 ----- RESID 95 (F): -1.563 0.154 ----- -0.525 -0.835 0.786 RESID 96 (Y): ----- 0.035 0.309 1.751 -0.712 ----- RESID 97 (E): 1.321 0.463 0.462 -0.136 -0.145 -0.209 RESID 98 (Q): -0.339 -0.121 -0.983 -0.128 -0.401 0.174 RESID 99 (L): -0.564 0.082 -0.069 -0.457 0.279 0.460 RESID 100 (K): -0.539 0.488 2.373 1.019 0.208 0.254 RESID 101 (K): 5.202 -0.103 0.466 0.776 -0.182 0.188 RESID 102 (D): -0.846 0.256 -1.232 -0.896 -1.274 0.258 RESID 103 (G): 1.367 ----- -0.038 0.496 ----- -0.292 RESID 104 (V): -0.393 0.116 0.492 -1.347 0.410 0.301 RESID 105 (D): 1.541 -0.136 -0.983 0.244 -2.337 0.387 RESID 106 (V): 3.530 0.069 -0.758 -0.662 1.182 -0.811 RESID 107 (R): -0.262 0.314 -1.621 -0.216 1.607 0.184 RESID 108 (V): 1.483 0.192 -0.186 -1.431 1.150 0.156 RESID 109 (T): 1.290 0.304 -3.404 -2.870 -0.740 0.028 RESID 110 (D): 5.033 0.444 1.588 -2.551 2.211 0.182 RESID 111 (N): 1.151 -0.031 -0.568 -0.346 -0.951 0.679 RESID 112 (E): ----- -0.026 -1.155 -0.962 -0.051 ----- RESID 113 (D): 2.356 -0.059 0.659 0.950 -0.192 0.018 RESID 114 (E): 1.910 -0.059 0.558 0.046 0.140 -0.265 RESID 115 (A): -1.807 -0.132 -0.920 -0.100 0.085 -0.262 RESID 116 (K): -0.234 -0.349 -0.812 1.759 0.614 0.512 RESID 117 (K): -1.476 -0.030 0.313 -0.584 0.137 -0.009 RESID 118 (R): -1.315 0.026 -0.030 -1.070 -0.445 0.363 RESID 119 (L): -1.334 0.056 -0.937 -0.335 0.371 0.156 RESID 120 (K): -0.597 -0.061 0.259 0.594 -0.025 0.335 RESID 121 (E): ----- -0.008 -1.371 -0.419 -0.084 ----- RESID 122 (L): 1.356 -0.110 -0.645 0.606 -0.515 0.147 RESID 123 (L): -2.767 -0.022 0.708 -0.899 -0.794 0.117 RESID 124 (E): 0.820 0.039 -0.092 -0.570 -0.157 0.014 RESID 125 (K): 1.518 -0.076 2.999 1.122 -0.456 0.145 RESID 126 (V): -0.802 0.294 1.034 0.270 1.781 0.441 RESID 127 (G): -1.942 ----- 0.752 -1.123 ----- -0.097 RESID 128 (S): 2.882 -0.255 1.919 1.542 -3.075 0.723 RESID 129 (L): 1.538 -0.120 1.883 -1.146 -0.329 -0.458 RESID 130 (E): -0.221 0.176 0.877 -0.892 1.819 -0.227 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 112 Average Difference: 0.077 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 120 Average Difference: -0.005 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 120 Average Difference: 0.267 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 126 Average Difference: 0.077 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 121 Average Difference: 0.059 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 112 Average Difference: -0.152 +/- 0.366 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.132 0.187 RESID 3 (T): HA 4.820 4.820 5.197 -0.377 RESID 3 (T): C 172.374 172.374 173.358 -0.984 RESID 3 (T): CA 62.760 62.760 59.841 2.919 RESID 3 (T): CB 71.441 71.441 71.444 -0.003 RESID 4 (V): N 126.881 126.881 124.032 2.849 RESID 4 (V): HA 4.568 4.568 4.653 -0.085 RESID 4 (V): C 173.116 173.116 174.515 -1.399 RESID 4 (V): CA 60.455 60.455 60.874 -0.419 RESID 4 (V): CB 33.800 33.800 32.503 1.297 RESID 4 (V): H 9.097 9.097 8.990 0.107 RESID 5 (V): N 127.172 127.172 123.579 3.593 RESID 5 (V): HA 4.887 4.887 5.429 -0.542 RESID 5 (V): C 174.091 174.091 175.167 -1.076 RESID 5 (V): CA 60.118 60.118 59.149 0.969 RESID 5 (V): CB 32.935 32.935 33.228 -0.293 RESID 5 (V): H 8.811 8.811 8.909 -0.098 RESID 6 (I): N 127.577 127.577 128.323 -0.746 RESID 6 (I): HA 4.620 4.620 4.578 0.042 RESID 6 (I): C 173.328 173.328 175.630 -2.302 RESID 6 (I): CA 59.832 59.832 59.492 0.340 RESID 6 (I): CB 39.930 39.930 38.078 1.852 RESID 6 (I): H 9.210 9.210 8.566 0.644 RESID 7 (V): N 129.024 129.024 129.481 -0.457 RESID 7 (V): HA 4.805 4.805 4.512 0.293 RESID 7 (V): C 173.561 173.561 175.332 -1.771 RESID 7 (V): CA 60.849 60.849 61.866 -1.017 RESID 7 (V): CB 32.360 32.360 31.330 1.030 RESID 7 (V): H 9.294 9.294 8.242 1.052 RESID 8 (V): N 125.318 125.318 129.442 -4.124 RESID 8 (V): HA 5.396 5.396 5.364 0.032 RESID 8 (V): C 175.723 175.723 175.110 0.613 RESID 8 (V): CA 59.617 59.617 60.693 -1.076 RESID 8 (V): CB 34.915 34.915 34.357 0.558 RESID 8 (V): H 8.898 8.898 8.870 0.028 RESID 9 (S): N 116.544 116.544 118.379 -1.835 RESID 9 (S): HA 4.724 4.724 4.885 -0.161 RESID 9 (S): C 174.552 174.552 173.740 0.812 RESID 9 (S): CA 57.419 57.419 56.959 0.460 RESID 9 (S): CB 64.998 64.998 65.492 -0.494 RESID 9 (S): H 7.833 7.833 8.261 -0.428 RESID 10 (N): HA 4.912 4.912 4.516 0.396 RESID 10 (N): C 176.170 176.170 174.507 1.663 RESID 10 (N): CA 54.141 54.141 54.572 -0.431 RESID 10 (N): CB 38.626 38.626 39.181 -0.555 RESID 11 (D): N 120.164 120.164 117.919 2.245 RESID 11 (D): HA 4.843 4.843 4.827 0.016 RESID 11 (D): C 176.148 176.148 175.988 0.160 RESID 11 (D): CA 52.620 52.620 53.121 -0.501 RESID 11 (D): CB 42.631 42.631 43.509 -0.878 RESID 11 (D): H 8.142 8.142 7.392 0.750 RESID 12 (E): N 127.184 127.184 124.500 2.684 RESID 12 (E): HA 3.853 3.853 4.206 -0.353 RESID 12 (E): C 177.853 177.853 178.274 -0.421 RESID 12 (E): CA 59.547 59.547 58.938 0.609 RESID 12 (E): CB 29.819 29.819 29.996 -0.177 RESID 12 (E): H 9.152 9.152 8.919 0.233 RESID 13 (R): N 119.026 119.026 119.405 -0.379 RESID 13 (R): HA 4.103 4.103 4.149 -0.046 RESID 13 (R): C 179.151 179.151 179.030 0.121 RESID 13 (R): CA 58.943 58.943 58.972 -0.029 RESID 13 (R): CB 28.757 28.757 30.151 -1.395 RESID 13 (R): H 8.389 8.389 8.025 0.364 RESID 14 (I): N 119.238 119.238 120.828 -1.590 RESID 14 (I): HA 3.601 3.601 3.940 -0.339 RESID 14 (I): C 177.905 177.905 177.866 0.039 RESID 14 (I): CA 64.666 64.666 62.589 2.077 RESID 14 (I): CB 36.780 36.780 37.007 -0.227 RESID 14 (I): H 7.254 7.254 7.911 -0.657 RESID 15 (L): N 117.008 117.008 119.894 -2.886 RESID 15 (L): HA 3.921 3.921 4.155 -0.234 RESID 15 (L): C 178.062 178.062 179.758 -1.696 RESID 15 (L): CA 58.411 58.411 58.346 0.065 RESID 15 (L): CB 41.169 41.169 41.449 -0.280 RESID 15 (L): H 7.412 7.412 7.779 -0.367 RESID 16 (E): N 117.637 117.637 118.556 -0.919 RESID 16 (E): HA 3.701 3.701 3.982 -0.281 RESID 16 (E): C 179.182 179.182 178.787 0.395 RESID 16 (E): CA 59.417 59.417 59.386 0.031 RESID 16 (E): CB 29.459 29.459 29.223 0.236 RESID 16 (E): H 7.981 7.981 8.064 -0.083 RESID 17 (E): N 119.759 119.759 121.214 -1.455 RESID 17 (E): HA 4.016 4.016 4.290 -0.274 RESID 17 (E): C 179.949 179.949 179.274 0.675 RESID 17 (E): CA 59.195 59.195 59.239 -0.044 RESID 17 (E): CB 29.540 29.540 29.625 -0.085 RESID 17 (E): H 8.248 8.248 8.126 0.122 RESID 18 (L): N 119.764 119.764 119.415 0.349 RESID 18 (L): HA 4.081 4.081 4.182 -0.101 RESID 18 (L): C 177.620 177.620 179.173 -1.553 RESID 18 (L): CA 57.678 57.678 57.759 -0.081 RESID 18 (L): CB 41.110 41.110 41.495 -0.385 RESID 18 (L): H 8.486 8.486 8.198 0.288 RESID 19 (L): N 123.102 123.102 120.996 2.106 RESID 19 (L): HA 3.662 3.662 3.773 -0.111 RESID 19 (L): C 178.343 178.343 178.328 0.015 RESID 19 (L): CA 59.236 59.236 58.372 0.864 RESID 19 (L): CB 40.651 40.651 41.388 -0.737 RESID 19 (L): H 7.870 7.870 7.808 0.062 RESID 20 (E): N 117.884 117.884 118.930 -1.046 RESID 20 (E): HA 3.904 3.904 3.939 -0.035 RESID 20 (E): C 177.707 177.707 179.259 -1.552 RESID 20 (E): CA 59.392 59.392 59.593 -0.201 RESID 20 (E): CB 28.977 28.977 29.466 -0.489 RESID 20 (E): H 7.497 7.497 7.845 -0.348 RESID 21 (V): N 117.709 117.709 120.185 -2.476 RESID 21 (V): HA 3.624 3.624 3.741 -0.117 RESID 21 (V): C 178.523 178.523 177.968 0.555 RESID 21 (V): CA 66.197 66.197 66.728 -0.531 RESID 21 (V): CB 31.147 31.147 31.428 -0.281 RESID 21 (V): H 7.514 7.514 7.977 -0.463 RESID 22 (V): N 121.233 121.233 118.724 2.509 RESID 22 (V): HA 3.446 3.446 3.747 -0.301 RESID 22 (V): C 176.868 176.868 178.120 -1.252 RESID 22 (V): CA 67.013 67.013 65.847 1.166 RESID 22 (V): CB 31.314 31.314 31.298 0.016 RESID 22 (V): H 7.863 7.863 7.553 0.310 RESID 23 (L): N 118.101 118.101 118.517 -0.416 RESID 23 (L): HA 4.065 4.065 4.120 -0.055 RESID 23 (L): C 179.701 179.701 177.919 1.782 RESID 23 (L): CA 57.296 57.296 57.542 -0.246 RESID 23 (L): CB 41.704 41.704 41.738 -0.034 RESID 23 (L): H 8.151 8.151 8.206 -0.055 RESID 24 (K): N 114.622 114.622 115.890 -1.268 RESID 24 (K): HA 4.137 4.137 4.160 -0.023 RESID 24 (K): C 178.062 178.062 177.587 0.475 RESID 24 (K): CA 57.368 57.368 57.966 -0.598 RESID 24 (K): CB 32.594 32.594 32.378 0.216 RESID 24 (K): H 7.823 7.823 7.951 -0.128 RESID 25 (S): N 115.474 115.474 116.026 -0.552 RESID 25 (S): HA 4.377 4.377 4.430 -0.053 RESID 25 (S): C 174.520 174.520 173.864 0.656 RESID 25 (S): CA 61.049 61.049 60.297 0.752 RESID 25 (S): CB 63.777 63.777 64.625 -0.848 RESID 25 (S): H 7.798 7.798 7.643 0.155 RESID 26 (D): N 117.424 117.424 121.288 -3.864 RESID 26 (D): HA 4.886 4.886 5.117 -0.231 RESID 26 (D): C 173.521 173.521 174.997 -1.476 RESID 26 (D): CA 52.048 52.048 52.075 -0.027 RESID 26 (D): CB 42.202 42.202 43.211 -1.009 RESID 26 (D): H 7.990 7.990 8.269 -0.279 RESID 27 (P): HA 4.645 4.645 4.410 0.235 RESID 27 (P): C 177.016 177.016 177.098 -0.082 RESID 27 (P): CA 63.601 63.601 64.076 -0.475 RESID 27 (P): CB 32.173 32.173 32.122 0.051 RESID 28 (N): N 115.839 115.839 115.342 0.497 RESID 28 (N): HA 4.692 4.692 4.576 0.116 RESID 28 (N): C 175.701 175.701 175.497 0.204 RESID 28 (N): CA 53.472 53.472 53.937 -0.465 RESID 28 (N): CB 39.213 39.213 38.129 1.084 RESID 28 (N): H 8.608 8.608 8.507 0.101 RESID 29 (V): N 120.770 120.770 121.047 -0.277 RESID 29 (V): HA 3.815 3.815 3.929 -0.114 RESID 29 (V): C 175.023 175.023 176.303 -1.280 RESID 29 (V): CA 62.552 62.552 62.819 -0.267 RESID 29 (V): CB 32.147 32.147 31.924 0.223 RESID 29 (V): H 7.428 7.428 7.367 0.061 RESID 30 (K): N 127.345 127.345 127.356 -0.011 RESID 30 (K): HA 4.479 4.479 4.323 0.156 RESID 30 (K): C 174.777 174.777 175.972 -1.195 RESID 30 (K): CA 55.204 55.204 55.239 -0.035 RESID 30 (K): CB 31.949 31.949 30.484 1.465 RESID 30 (K): H 8.457 8.457 8.299 0.158 RESID 31 (T): N 113.552 113.552 117.198 -3.646 RESID 31 (T): HA 5.723 5.723 5.189 0.534 RESID 31 (T): C 174.593 174.593 174.389 0.204 RESID 31 (T): CA 59.030 59.030 60.834 -1.804 RESID 31 (T): CB 72.206 72.206 69.306 2.900 RESID 31 (T): H 8.164 8.164 8.154 0.010 RESID 32 (V): N 119.206 119.206 127.178 -7.972 RESID 32 (V): HA 4.405 4.405 4.305 0.100 RESID 32 (V): C 172.663 172.663 174.619 -1.956 RESID 32 (V): CA 61.072 61.072 61.120 -0.048 RESID 32 (V): CB 35.051 35.051 34.328 0.723 RESID 32 (V): H 8.615 8.615 8.706 -0.091 RESID 33 (R): N 130.278 130.278 128.868 1.410 RESID 33 (R): HA 5.331 5.331 4.854 0.477 RESID 33 (R): C 173.836 173.836 175.527 -1.691 RESID 33 (R): CA 54.150 54.150 55.695 -1.545 RESID 33 (R): CB 30.028 30.028 30.348 -0.320 RESID 33 (R): H 8.996 8.996 8.803 0.193 RESID 34 (T): N 121.695 121.695 119.534 2.161 RESID 34 (T): HA 4.483 4.483 4.487 -0.004 RESID 34 (T): C 169.769 169.769 173.849 -4.080 RESID 34 (T): CA 60.814 60.814 60.994 -0.180 RESID 34 (T): CB 67.402 67.402 71.256 -3.854 RESID 34 (T): H 8.126 8.126 8.160 -0.034 RESID 35 (D): N 122.198 122.198 123.274 -1.076 RESID 35 (D): HA 4.824 4.824 4.436 0.388 RESID 35 (D): C 174.790 174.790 175.688 -0.898 RESID 35 (D): CA 53.386 53.386 54.096 -0.710 RESID 35 (D): CB 41.848 41.848 40.708 1.140 RESID 35 (D): H 7.983 7.983 8.317 -0.334 RESID 36 (D): N 121.091 121.091 122.944 -1.853 RESID 36 (D): HA 4.593 4.593 4.442 0.151 RESID 36 (D): C 176.189 176.189 176.844 -0.655 RESID 36 (D): CA 53.055 53.055 54.311 -1.256 RESID 36 (D): CB 42.159 42.159 41.621 0.538 RESID 36 (D): H 8.157 8.157 7.516 0.641 RESID 37 (K): N 125.839 125.839 128.199 -2.360 RESID 37 (K): HA 3.722 3.722 3.840 -0.118 RESID 37 (K): C 176.870 176.870 177.989 -1.119 RESID 37 (K): CA 59.404 59.404 60.026 -0.622 RESID 37 (K): CB 32.394 32.394 32.695 -0.301 RESID 37 (K): H 8.843 8.843 8.626 0.217 RESID 38 (E): N 118.369 118.369 116.418 1.951 RESID 38 (E): HA 4.007 4.007 3.969 0.038 RESID 38 (E): C 179.502 179.502 178.332 1.170 RESID 38 (E): CA 58.670 58.670 58.891 -0.221 RESID 38 (E): CB 28.474 28.474 28.975 -0.501 RESID 38 (E): H 8.182 8.182 8.556 -0.374 RESID 39 (K): N 121.722 121.722 120.856 0.866 RESID 39 (K): HA 4.165 4.165 4.050 0.115 RESID 39 (K): C 178.500 178.500 178.658 -0.158 RESID 39 (K): CA 57.736 57.736 58.987 -1.251 RESID 39 (K): CB 31.138 31.138 32.446 -1.308 RESID 39 (K): H 7.524 7.524 7.431 0.093 RESID 40 (V): N 117.199 117.199 119.366 -2.167 RESID 40 (V): HA 3.228 3.228 3.516 -0.288 RESID 40 (V): C 177.362 177.362 177.982 -0.620 RESID 40 (V): CA 67.642 67.642 66.711 0.931 RESID 40 (V): CB 30.903 30.903 31.378 -0.475 RESID 40 (V): H 7.883 7.883 8.049 -0.166 RESID 41 (K): N 117.677 117.677 118.562 -0.885 RESID 41 (K): HA 3.442 3.442 3.562 -0.120 RESID 41 (K): C 177.686 177.686 178.548 -0.862 RESID 41 (K): CA 60.809 60.809 59.584 1.225 RESID 41 (K): CB 31.615 31.615 31.361 0.254 RESID 41 (K): H 7.567 7.567 7.201 0.366 RESID 42 (E): N 118.369 118.369 119.056 -0.687 RESID 42 (E): HA 4.007 4.007 4.001 0.006 RESID 42 (E): C 179.725 179.725 179.046 0.679 RESID 42 (E): CA 59.069 59.069 59.077 -0.008 RESID 42 (E): CB 29.539 29.539 29.255 0.284 RESID 42 (E): H 7.634 7.634 7.454 0.180 RESID 43 (E): N 117.906 117.906 118.770 -0.864 RESID 43 (E): HA 4.183 4.183 4.138 0.045 RESID 43 (E): C 179.757 179.757 179.277 0.480 RESID 43 (E): CA 58.366 58.366 58.339 0.027 RESID 43 (E): CB 28.841 28.841 29.104 -0.263 RESID 43 (E): H 8.162 8.162 7.889 0.273 RESID 44 (I): N 122.291 122.291 120.599 1.692 RESID 44 (I): HA 3.612 3.612 3.663 -0.051 RESID 44 (I): C 177.101 177.101 177.733 -0.632 RESID 44 (I): CA 66.355 66.355 65.855 0.500 RESID 44 (I): CB 37.460 37.460 37.770 -0.310 RESID 44 (I): H 8.742 8.742 7.467 1.275 RESID 45 (E): N 119.892 119.892 120.020 -0.128 RESID 45 (E): HA 4.058 4.058 4.082 -0.024 RESID 45 (E): C 178.991 178.991 178.838 0.153 RESID 45 (E): CA 59.665 59.665 59.245 0.420 RESID 45 (E): CB 29.161 29.161 29.591 -0.430 RESID 45 (E): H 8.171 8.171 7.849 0.322 RESID 46 (K): N 118.064 118.064 119.325 -1.261 RESID 46 (K): HA 3.982 3.982 4.057 -0.075 RESID 46 (K): C 178.837 178.837 178.764 0.073 RESID 46 (K): CA 59.741 59.741 59.369 0.372 RESID 46 (K): CB 32.443 32.443 32.251 0.192 RESID 46 (K): H 7.785 7.785 7.507 0.278 RESID 47 (A): N 121.817 121.817 122.561 -0.744 RESID 47 (A): HA 4.031 4.031 4.074 -0.043 RESID 47 (A): C 179.859 179.859 179.303 0.556 RESID 47 (A): CA 55.295 55.295 55.304 -0.009 RESID 47 (A): CB 17.656 17.656 18.549 -0.893 RESID 47 (A): H 8.123 8.123 7.812 0.311 RESID 48 (R): N 119.080 119.080 117.186 1.894 RESID 48 (R): HA 4.089 4.089 4.026 0.063 RESID 48 (R): C 180.155 180.155 178.592 1.563 RESID 48 (R): CA 59.197 59.197 58.690 0.507 RESID 48 (R): CB 29.510 29.510 29.734 -0.224 RESID 48 (R): H 8.768 8.768 7.791 0.977 RESID 49 (K): N 119.951 119.951 120.086 -0.135 RESID 49 (K): HA 4.039 4.039 4.113 -0.074 RESID 49 (K): C 178.288 178.288 178.609 -0.321 RESID 49 (K): CA 58.837 58.837 58.655 0.182 RESID 49 (K): CB 32.143 32.143 32.301 -0.158 RESID 49 (K): H 8.037 8.037 7.506 0.531 RESID 50 (Q): N 115.284 115.284 115.309 -0.025 RESID 50 (Q): HA 4.342 4.342 4.248 0.094 RESID 50 (Q): C 176.180 176.180 177.155 -0.975 RESID 50 (Q): CA 55.741 55.741 55.974 -0.232 RESID 50 (Q): CB 29.565 29.565 29.224 0.341 RESID 50 (Q): H 7.740 7.740 7.829 -0.089 RESID 51 (G): N 109.725 109.725 106.756 2.969 RESID 51 (G): C 174.552 174.552 173.903 0.649 RESID 51 (G): CA 46.363 46.363 45.554 0.809 RESID 51 (G): H 8.027 8.027 7.686 0.341 RESID 52 (R): N 119.064 119.064 119.593 -0.529 RESID 52 (R): HA 4.897 4.897 4.783 0.114 RESID 52 (R): C 173.123 173.123 174.110 -0.987 RESID 52 (R): CA 52.247 52.247 52.325 -0.078 RESID 52 (R): CB 32.366 32.366 31.489 0.877 RESID 52 (R): H 7.969 7.969 7.740 0.229 RESID 53 (P): HA 4.855 4.855 4.598 0.257 RESID 53 (P): C 174.069 174.069 175.807 -1.738 RESID 53 (P): CA 61.818 61.818 62.694 -0.876 RESID 53 (P): CB 32.060 32.060 32.639 -0.579 RESID 54 (I): N 116.301 116.301 117.893 -1.592 RESID 54 (I): HA 5.238 5.238 4.607 0.631 RESID 54 (I): C 171.709 171.709 173.409 -1.700 RESID 54 (I): CA 57.774 57.774 60.007 -2.233 RESID 54 (I): CB 41.558 41.558 42.196 -0.638 RESID 54 (I): H 7.920 7.920 7.958 -0.038 RESID 55 (V): N 126.302 126.302 128.841 -2.539 RESID 55 (V): HA 4.924 4.924 5.115 -0.191 RESID 55 (V): C 173.624 173.624 174.829 -1.205 RESID 55 (V): CA 59.795 59.795 60.706 -0.911 RESID 55 (V): CB 32.828 32.828 32.945 -0.117 RESID 55 (V): H 8.652 8.652 8.543 0.109 RESID 56 (I): N 127.503 127.503 127.749 -0.246 RESID 56 (I): HA 4.664 4.664 5.014 -0.350 RESID 56 (I): C 173.479 173.479 175.238 -1.759 RESID 56 (I): CA 59.007 59.007 58.641 0.366 RESID 56 (I): CB 40.285 40.285 38.667 1.618 RESID 56 (I): H 9.124 9.124 8.113 1.011 RESID 57 (F): N 125.302 125.302 127.600 -2.298 RESID 57 (F): HA 5.216 5.216 5.360 -0.144 RESID 57 (F): C 174.536 174.536 175.843 -1.307 RESID 57 (F): CA 56.961 56.961 57.012 -0.051 RESID 57 (F): CB 40.429 40.429 39.942 0.487 RESID 57 (F): H 8.971 8.971 8.539 0.432 RESID 58 (I): N 126.472 126.472 124.052 2.420 RESID 58 (I): HA 4.515 4.515 4.558 -0.043 RESID 58 (I): C 173.391 173.391 175.184 -1.793 RESID 58 (I): CA 59.090 59.090 58.924 0.166 RESID 58 (I): CB 41.742 41.742 42.079 -0.337 RESID 58 (I): H 9.248 9.248 8.797 0.451 RESID 59 (R): N 124.681 124.681 123.204 1.477 RESID 59 (R): HA 4.929 4.929 5.225 -0.296 RESID 59 (R): C 178.521 178.521 177.926 0.595 RESID 59 (R): CA 55.742 55.742 54.977 0.765 RESID 59 (R): CB 30.918 30.918 33.170 -2.252 RESID 59 (R): H 8.587 8.587 8.756 -0.169 RESID 60 (G): N 108.848 108.848 111.307 -2.459 RESID 60 (G): C 174.775 174.775 174.594 0.181 RESID 60 (G): CA 46.967 46.967 47.420 -0.453 RESID 60 (G): H 7.732 7.732 8.342 -0.610 RESID 61 (A): N 120.877 120.877 122.842 -1.965 RESID 61 (A): HA 4.144 4.144 3.986 0.158 RESID 61 (A): C 177.769 177.769 179.618 -1.849 RESID 61 (A): CA 53.449 53.449 53.746 -0.297 RESID 61 (A): CB 18.371 18.371 18.456 -0.085 RESID 61 (A): H 7.852 7.852 8.005 -0.153 RESID 62 (Y): HA 4.800 4.800 4.241 0.559 RESID 62 (Y): CA 63.039 63.039 58.897 4.142 RESID 62 (Y): CB 37.440 37.440 37.362 0.078 RESID 63 (E): HA 3.685 3.685 3.932 -0.247 RESID 63 (E): C 176.251 176.251 178.547 -2.296 RESID 63 (E): CA 59.258 59.258 59.421 -0.163 RESID 63 (E): CB 29.412 29.412 29.137 0.275 RESID 64 (E): N 119.209 119.209 118.421 0.788 RESID 64 (E): HA 3.901 3.901 3.339 0.562 RESID 64 (E): C 178.251 178.251 178.716 -0.465 RESID 64 (E): CA 59.212 59.212 58.476 0.736 RESID 64 (E): CB 28.645 28.645 28.767 -0.122 RESID 64 (E): H 8.878 8.878 7.693 1.185 RESID 65 (V): N 116.728 116.728 119.746 -3.018 RESID 65 (V): HA 3.982 3.982 3.748 0.234 RESID 65 (V): C 176.915 176.915 177.834 -0.919 RESID 65 (V): CA 64.609 64.609 66.212 -1.603 RESID 65 (V): CB 31.895 31.895 31.602 0.293 RESID 65 (V): H 7.652 7.652 8.067 -0.415 RESID 66 (V): N 119.462 119.462 118.947 0.515 RESID 66 (V): HA 3.314 3.314 3.611 -0.297 RESID 66 (V): C 177.142 177.142 177.299 -0.157 RESID 66 (V): CA 67.335 67.335 66.297 1.038 RESID 66 (V): CB 31.430 31.430 31.484 -0.054 RESID 66 (V): H 7.896 7.896 7.804 0.092 RESID 67 (R): HA 3.628 3.628 3.957 -0.329 RESID 67 (R): C 177.841 177.841 178.116 -0.275 RESID 67 (R): CA 60.052 60.052 59.963 0.089 RESID 67 (R): CB 29.393 29.393 30.050 -0.657 RESID 68 (D): N 118.316 118.316 118.644 -0.328 RESID 68 (D): HA 4.361 4.361 4.549 -0.188 RESID 68 (D): C 178.945 178.945 178.649 0.296 RESID 68 (D): CA 57.311 57.311 57.018 0.293 RESID 68 (D): CB 41.514 41.514 40.868 0.646 RESID 68 (D): H 7.625 7.625 7.827 -0.202 RESID 69 (I): N 119.231 119.231 119.867 -0.636 RESID 69 (I): HA 3.630 3.630 3.839 -0.209 RESID 69 (I): C 177.138 177.138 177.949 -0.811 RESID 69 (I): CA 64.540 64.540 62.877 1.663 RESID 69 (I): CB 37.050 37.050 36.905 0.145 RESID 69 (I): H 8.113 8.113 7.588 0.525 RESID 70 (V): N 120.164 120.164 120.221 -0.057 RESID 70 (V): HA 3.417 3.417 3.615 -0.198 RESID 70 (V): C 177.079 177.079 177.916 -0.837 RESID 70 (V): CA 67.274 67.274 67.717 -0.443 RESID 70 (V): CB 31.258 31.258 31.080 0.178 RESID 70 (V): H 8.478 8.478 8.348 0.130 RESID 71 (E): N 118.293 118.293 119.607 -1.314 RESID 71 (E): HA 4.054 4.054 4.025 0.029 RESID 71 (E): C 179.009 179.009 178.610 0.399 RESID 71 (E): CA 59.416 59.416 59.608 -0.192 RESID 71 (E): CB 28.822 28.822 29.267 -0.445 RESID 71 (E): H 8.152 8.152 7.959 0.193 RESID 72 (Y): N 120.091 120.091 119.524 0.567 RESID 72 (Y): HA 4.162 4.162 4.178 -0.016 RESID 72 (Y): C 176.404 176.404 177.197 -0.793 RESID 72 (Y): CA 61.132 61.132 61.419 -0.287 RESID 72 (Y): CB 38.137 38.137 38.293 -0.156 RESID 72 (Y): H 7.959 7.959 7.437 0.522 RESID 73 (A): N 120.133 120.133 120.843 -0.710 RESID 73 (A): HA 3.630 3.630 3.908 -0.278 RESID 73 (A): C 179.182 179.182 179.230 -0.048 RESID 73 (A): CA 55.112 55.112 55.260 -0.148 RESID 73 (A): CB 18.191 18.191 18.245 -0.054 RESID 73 (A): H 8.604 8.604 8.262 0.342 RESID 74 (Q): N 115.553 115.553 116.506 -0.953 RESID 74 (Q): HA 4.138 4.138 4.021 0.117 RESID 74 (Q): C 180.595 180.595 178.663 1.932 RESID 74 (Q): CA 59.095 59.095 58.161 0.934 RESID 74 (Q): CB 28.575 28.575 28.736 -0.161 RESID 74 (Q): H 8.619 8.619 8.015 0.604 RESID 75 (K): N 122.396 122.396 119.554 2.842 RESID 75 (K): HA 4.028 4.028 3.979 0.049 RESID 75 (K): C 178.521 178.521 178.741 -0.220 RESID 75 (K): CA 59.058 59.058 58.139 0.919 RESID 75 (K): CB 31.599 31.599 31.782 -0.183 RESID 75 (K): H 8.123 8.123 7.395 0.728 RESID 76 (E): N 116.294 116.294 115.892 0.402 RESID 76 (E): HA 4.099 4.099 4.139 -0.040 RESID 76 (E): C 175.957 175.957 177.645 -1.688 RESID 76 (E): CA 55.605 55.605 56.491 -0.886 RESID 76 (E): CB 29.824 29.824 29.924 -0.100 RESID 76 (E): H 7.450 7.450 7.686 -0.236 RESID 77 (G): N 107.446 107.446 107.425 0.021 RESID 77 (G): C 174.520 174.520 174.918 -0.398 RESID 77 (G): CA 45.807 45.807 45.438 0.369 RESID 77 (G): H 7.763 7.763 7.582 0.181 RESID 78 (L): N 120.179 120.179 119.025 1.154 RESID 78 (L): HA 4.388 4.388 4.334 0.054 RESID 78 (L): C 175.914 175.914 176.653 -0.739 RESID 78 (L): CA 53.472 53.472 54.456 -0.984 RESID 78 (L): CB 41.889 41.889 42.657 -0.769 RESID 78 (L): H 7.930 7.930 7.879 0.051 RESID 79 (R): N 122.207 122.207 122.862 -0.655 RESID 79 (R): HA 4.397 4.397 4.234 0.163 RESID 79 (R): C 174.960 174.960 174.734 0.226 RESID 79 (R): CA 55.648 55.648 55.247 0.401 RESID 79 (R): CB 30.476 30.476 30.477 -0.001 RESID 79 (R): H 8.241 8.241 8.234 0.007 RESID 80 (V): N 123.333 123.333 126.040 -2.707 RESID 80 (V): HA 5.295 5.295 4.347 0.948 RESID 80 (V): C 174.048 174.048 174.338 -0.290 RESID 80 (V): CA 60.041 60.041 61.980 -1.939 RESID 80 (V): CB 34.305 34.305 32.608 1.697 RESID 80 (V): H 8.359 8.359 8.470 -0.111 RESID 81 (L): N 128.719 128.719 129.713 -0.994 RESID 81 (L): HA 5.104 5.104 5.413 -0.309 RESID 81 (L): C 174.484 174.484 174.653 -0.169 RESID 81 (L): CA 54.120 54.120 53.843 0.277 RESID 81 (L): CB 44.955 44.955 45.964 -1.009 RESID 81 (L): H 8.650 8.650 8.876 -0.226 RESID 82 (V): N 122.487 122.487 127.938 -5.451 RESID 82 (V): HA 5.097 5.097 4.410 0.687 RESID 82 (V): C 174.525 174.525 174.572 -0.047 RESID 82 (V): CA 60.285 60.285 61.368 -1.083 RESID 82 (V): CB 34.789 34.789 32.026 2.763 RESID 82 (V): H 8.781 8.781 8.261 0.520 RESID 83 (I): N 128.082 128.082 129.521 -1.439 RESID 83 (I): HA 4.930 4.930 4.813 0.117 RESID 83 (I): C 172.925 172.925 174.965 -2.040 RESID 83 (I): CA 59.941 59.941 60.423 -0.482 RESID 83 (I): CB 40.186 40.186 38.259 1.927 RESID 83 (I): H 9.527 9.527 8.719 0.808 RESID 84 (K): N 128.493 128.493 126.927 1.566 RESID 84 (K): HA 5.048 5.048 5.378 -0.330 RESID 84 (K): C 174.027 174.027 175.647 -1.620 RESID 84 (K): CA 53.253 53.253 53.844 -0.591 RESID 84 (K): CB 34.652 34.652 36.036 -1.384 RESID 84 (K): H 8.721 8.721 8.888 -0.167 RESID 85 (V): N 126.729 126.729 123.952 2.777 RESID 85 (V): HA 4.736 4.736 4.162 0.574 RESID 85 (V): C 175.935 175.935 175.779 0.156 RESID 85 (V): CA 60.200 60.200 61.792 -1.592 RESID 85 (V): CB 30.847 30.847 30.259 0.588 RESID 85 (V): H 8.643 8.643 8.038 0.605 RESID 86 (A): N 132.930 132.930 131.049 1.881 RESID 86 (A): HA 4.430 4.430 4.624 -0.194 RESID 86 (A): C 175.635 175.635 176.481 -0.846 RESID 86 (A): CA 51.504 51.504 51.032 0.472 RESID 86 (A): CB 20.821 20.821 20.944 -0.123 RESID 86 (A): H 8.835 8.835 7.884 0.951 RESID 87 (Q): N 118.719 118.719 118.100 0.619 RESID 87 (Q): HA 4.469 4.469 4.378 0.091 RESID 87 (Q): C 175.949 175.949 174.845 1.104 RESID 87 (Q): CA 55.260 55.260 55.030 0.230 RESID 87 (Q): CB 30.432 30.432 29.095 1.337 RESID 87 (Q): H 8.570 8.570 8.429 0.141 RESID 88 (D): HA 4.480 4.480 4.264 0.216 RESID 88 (D): CA 55.454 55.454 55.887 -0.433 RESID 88 (D): CB 41.204 41.204 40.117 1.087 RESID 89 (Q): HA 4.047 4.047 4.614 -0.567 RESID 89 (Q): CA 56.687 56.687 54.450 2.237 RESID 89 (Q): CB 27.850 27.850 31.078 -3.228 RESID 92 (L): N 125.291 125.291 118.856 6.435 RESID 92 (L): HA 4.201 4.201 4.015 0.186 RESID 92 (L): CA 55.057 55.057 58.008 -2.951 RESID 92 (L): CB 42.046 42.046 41.938 0.108 RESID 92 (L): H 8.277 8.277 8.694 -0.417 RESID 93 (E): CB 29.756 29.756 29.246 0.510 RESID 94 (R): HA 4.049 4.049 4.166 -0.117 RESID 94 (R): C 178.544 178.544 178.382 0.162 RESID 94 (R): CA 58.607 58.607 58.503 0.104 RESID 94 (R): CB 29.614 29.614 29.763 -0.149 RESID 95 (F): N 117.407 117.407 119.913 -2.506 RESID 95 (F): HA 4.375 4.375 4.226 0.149 RESID 95 (F): CA 60.231 60.231 61.148 -0.917 RESID 95 (F): CB 37.942 37.942 39.201 -1.259 RESID 95 (F): H 8.419 8.419 7.624 0.795 RESID 96 (Y): HA 3.808 3.808 3.932 -0.124 RESID 96 (Y): C 177.728 177.728 177.268 0.460 RESID 96 (Y): CA 63.156 63.156 61.303 1.853 RESID 96 (Y): CB 37.700 37.700 38.392 -0.692 RESID 97 (E): N 119.054 119.054 117.711 1.343 RESID 97 (E): HA 4.063 4.063 3.545 0.518 RESID 97 (E): C 179.071 179.071 178.345 0.726 RESID 97 (E): CA 58.760 58.760 58.870 -0.110 RESID 97 (E): CB 29.172 29.172 29.319 -0.147 RESID 97 (E): H 7.858 7.858 8.074 -0.216 RESID 98 (Q): N 119.385 119.385 119.487 -0.102 RESID 98 (Q): HA 3.901 3.901 3.979 -0.078 RESID 98 (Q): C 177.599 177.599 178.331 -0.732 RESID 98 (Q): CA 58.311 58.311 58.596 -0.285 RESID 98 (Q): CB 27.766 27.766 27.838 -0.072 RESID 98 (Q): H 7.747 7.747 7.294 0.453 RESID 99 (L): N 118.348 118.348 119.635 -1.287 RESID 99 (L): HA 4.019 4.019 3.832 0.187 RESID 99 (L): C 178.669 178.669 179.113 -0.444 RESID 99 (L): CA 57.430 57.430 58.184 -0.753 RESID 99 (L): CB 41.503 41.503 41.272 0.231 RESID 99 (L): H 7.891 7.891 7.339 0.552 RESID 100 (K): N 118.332 118.332 119.088 -0.756 RESID 100 (K): HA 4.509 4.509 4.044 0.465 RESID 100 (K): C 180.846 180.846 178.974 1.872 RESID 100 (K): CA 59.088 59.088 58.688 0.400 RESID 100 (K): CB 32.269 32.269 31.810 0.459 RESID 100 (K): H 7.560 7.560 7.235 0.325 RESID 101 (K): N 121.944 121.944 117.941 4.003 RESID 101 (K): HA 4.072 4.072 3.995 0.077 RESID 101 (K): C 177.707 177.707 178.365 -0.658 RESID 101 (K): CA 58.871 58.871 58.520 0.351 RESID 101 (K): CB 32.095 32.095 32.308 -0.213 RESID 101 (K): H 7.959 7.959 7.805 0.154 RESID 102 (D): N 118.788 118.788 116.794 1.994 RESID 102 (D): HA 4.694 4.694 4.424 0.270 RESID 102 (D): C 176.359 176.359 177.106 -0.747 RESID 102 (D): CA 54.579 54.579 55.590 -1.011 RESID 102 (D): CB 40.574 40.574 42.061 -1.487 RESID 102 (D): H 7.893 7.893 7.794 0.099 RESID 103 (G): N 107.024 107.024 105.569 1.455 RESID 103 (G): C 174.328 174.328 174.113 0.215 RESID 103 (G): CA 45.345 45.345 44.672 0.673 RESID 103 (G): H 7.866 7.866 7.896 -0.030 RESID 104 (V): N 123.060 123.060 122.616 0.444 RESID 104 (V): HA 3.973 3.973 3.796 0.177 RESID 104 (V): C 175.023 175.023 175.184 -0.161 RESID 104 (V): CA 61.878 61.878 63.274 -1.396 RESID 104 (V): CB 32.088 32.088 31.862 0.226 RESID 104 (V): H 7.955 7.955 7.699 0.256 RESID 105 (D): N 127.987 127.987 129.740 -1.753 RESID 105 (D): HA 4.575 4.575 4.588 -0.013 RESID 105 (D): C 173.624 173.624 174.853 -1.229 RESID 105 (D): CA 54.087 54.087 54.339 -0.252 RESID 105 (D): CB 40.660 40.660 40.327 0.333 RESID 105 (D): H 8.399 8.399 8.336 0.063 RESID 106 (V): N 125.798 125.798 123.410 2.388 RESID 106 (V): HA 4.815 4.815 4.717 0.098 RESID 106 (V): C 174.902 174.902 175.082 -0.180 RESID 106 (V): CA 60.194 60.194 60.317 -0.123 RESID 106 (V): CB 34.179 34.179 33.714 0.465 RESID 106 (V): H 7.550 7.550 7.610 -0.060 RESID 107 (R): N 128.099 128.099 126.345 1.754 RESID 107 (R): HA 4.876 4.876 5.072 -0.196 RESID 107 (R): C 173.815 173.815 173.929 -0.114 RESID 107 (R): CA 53.386 53.386 54.252 -0.866 RESID 107 (R): CB 31.195 31.195 33.358 -2.163 RESID 107 (R): H 9.132 9.132 9.115 0.017 RESID 108 (V): N 123.979 123.979 120.715 3.264 RESID 108 (V): HA 4.942 4.942 5.264 -0.322 RESID 108 (V): C 175.854 175.854 176.114 -0.260 RESID 108 (V): CA 60.017 60.017 59.785 0.232 RESID 108 (V): CB 32.844 32.844 34.180 -1.336 RESID 108 (V): H 8.561 8.561 8.629 -0.068 RESID 109 (T): N 120.144 120.144 116.183 3.961 RESID 109 (T): HA 4.815 4.815 4.247 0.568 RESID 109 (T): C 171.867 171.867 174.861 -2.994 RESID 109 (T): CA 59.613 59.613 62.032 -2.418 RESID 109 (T): CB 69.720 69.720 69.650 0.070 RESID 109 (T): H 8.803 8.803 8.319 0.484 RESID 110 (D): N 123.212 123.212 117.169 6.043 RESID 110 (D): HA 4.969 4.969 4.274 0.695 RESID 110 (D): C 175.739 175.739 174.122 1.617 RESID 110 (D): CA 53.243 53.243 55.928 -2.685 RESID 110 (D): CB 41.351 41.351 39.562 1.789 RESID 110 (D): H 8.363 8.363 8.751 -0.388 RESID 111 (N): N 116.298 116.298 117.194 -0.896 RESID 111 (N): HA 4.876 4.876 4.879 -0.003 RESID 111 (N): C 174.756 174.756 175.017 -0.261 RESID 111 (N): CA 52.132 52.132 52.634 -0.502 RESID 111 (N): CB 40.765 40.765 41.014 -0.249 RESID 111 (N): H 8.085 8.085 7.371 0.714 RESID 112 (E): HA 3.848 3.848 3.925 -0.077 RESID 112 (E): C 177.016 177.016 177.400 -0.384 RESID 112 (E): CA 59.480 59.480 59.673 -0.193 RESID 112 (E): CB 29.674 29.674 29.398 0.276 RESID 113 (D): N 121.033 121.033 120.270 0.763 RESID 113 (D): HA 4.413 4.413 4.459 -0.046 RESID 113 (D): C 178.988 178.988 178.302 0.686 RESID 113 (D): CA 57.855 57.855 56.871 0.984 RESID 113 (D): CB 40.502 40.502 40.831 -0.330 RESID 113 (D): H 8.219 8.219 8.014 0.205 RESID 114 (E): N 121.280 121.280 119.640 1.640 RESID 114 (E): HA 4.065 4.065 4.080 -0.015 RESID 114 (E): C 178.776 178.776 178.800 -0.024 RESID 114 (E): CA 58.714 58.714 58.685 0.029 RESID 114 (E): CB 29.213 29.213 29.634 -0.421 RESID 114 (E): H 8.296 8.296 8.329 -0.033 RESID 115 (A): N 120.924 120.924 122.609 -1.685 RESID 115 (A): HA 3.838 3.838 4.113 -0.275 RESID 115 (A): C 178.502 178.502 178.861 -0.359 RESID 115 (A): CA 55.638 55.638 55.020 0.618 RESID 115 (A): CB 18.497 18.497 18.340 0.157 RESID 115 (A): H 7.853 7.853 7.991 -0.138 RESID 116 (K): N 116.616 116.616 119.249 -2.633 RESID 116 (K): HA 3.719 3.719 3.884 -0.165 RESID 116 (K): C 178.097 178.097 178.668 -0.571 RESID 116 (K): CA 60.752 60.752 59.873 0.879 RESID 116 (K): CB 32.555 32.555 32.326 0.229 RESID 116 (K): H 8.091 8.091 8.054 0.037 RESID 117 (K): N 118.990 118.990 115.864 3.126 RESID 117 (K): HA 3.911 3.911 4.077 -0.166 RESID 117 (K): C 179.186 179.186 178.996 0.190 RESID 117 (K): CA 59.571 59.571 59.183 0.388 RESID 117 (K): CB 32.520 32.520 32.141 0.379 RESID 117 (K): H 7.742 7.742 7.830 -0.088 RESID 118 (R): N 117.441 117.441 120.105 -2.664 RESID 118 (R): HA 4.140 4.140 4.210 -0.070 RESID 118 (R): C 178.921 178.921 178.448 0.473 RESID 118 (R): CA 57.671 57.671 58.172 -0.500 RESID 118 (R): CB 29.661 29.661 29.861 -0.200 RESID 118 (R): H 8.468 8.468 7.446 1.022 RESID 119 (L): N 120.100 120.100 120.911 -0.811 RESID 119 (L): HA 3.960 3.960 3.875 0.085 RESID 119 (L): C 177.554 177.554 178.490 -0.936 RESID 119 (L): CA 57.881 57.881 58.402 -0.521 RESID 119 (L): CB 41.889 41.889 41.579 0.310 RESID 119 (L): H 8.322 8.322 8.312 0.010 RESID 120 (K): N 118.238 118.238 118.868 -0.630 RESID 120 (K): HA 3.822 3.822 3.899 -0.077 RESID 120 (K): C 178.703 178.703 178.776 -0.073 RESID 120 (K): CA 60.346 60.346 59.789 0.557 RESID 120 (K): CB 32.236 32.236 32.212 0.024 RESID 120 (K): H 7.990 7.990 7.550 0.440 RESID 121 (E): HA 4.022 4.022 4.055 -0.033 RESID 121 (E): C 177.769 177.769 179.247 -1.478 RESID 121 (E): CA 58.922 58.922 59.333 -0.411 RESID 121 (E): CB 29.454 29.454 29.358 0.096 RESID 122 (L): N 119.454 119.454 118.712 0.742 RESID 122 (L): HA 4.133 4.133 4.116 0.017 RESID 122 (L): C 178.991 178.991 179.446 -0.455 RESID 122 (L): CA 57.326 57.326 57.206 0.120 RESID 122 (L): CB 41.679 41.679 41.829 -0.150 RESID 122 (L): H 7.930 7.930 7.984 -0.054 RESID 123 (L): N 117.862 117.862 120.411 -2.549 RESID 123 (L): HA 4.067 4.067 4.044 0.023 RESID 123 (L): C 179.178 179.178 178.822 0.356 RESID 123 (L): CA 56.920 56.920 57.741 -0.821 RESID 123 (L): CB 41.210 41.210 42.013 -0.803 RESID 123 (L): H 8.095 8.095 8.000 0.095 RESID 124 (E): N 118.975 118.975 117.483 1.492 RESID 124 (E): HA 4.129 4.129 4.171 -0.042 RESID 124 (E): C 177.777 177.777 178.036 -0.259 RESID 124 (E): CA 58.087 58.087 58.631 -0.544 RESID 124 (E): CB 29.540 29.540 29.579 -0.039 RESID 124 (E): H 7.930 7.930 7.935 -0.005 RESID 125 (K): N 118.933 118.933 116.977 1.956 RESID 125 (K): HA 4.337 4.337 4.380 -0.043 RESID 125 (K): C 178.188 178.188 177.753 0.435 RESID 125 (K): CA 56.980 56.980 58.447 -1.467 RESID 125 (K): CB 32.608 32.608 34.111 -1.503 RESID 125 (K): H 7.729 7.729 7.661 0.068 RESID 126 (V): N 117.933 117.933 110.223 7.710 RESID 126 (V): HA 4.022 4.022 4.432 -0.410 RESID 126 (V): C 176.947 176.947 174.410 2.537 RESID 126 (V): CA 63.641 63.641 62.689 0.952 RESID 126 (V): CB 31.859 31.859 34.243 -2.384 RESID 126 (V): H 8.044 8.044 8.197 -0.153 RESID 127 (G): N 109.813 109.813 108.153 1.660 RESID 127 (G): C 174.264 174.264 172.664 1.600 RESID 127 (G): CA 45.279 45.279 45.029 0.250 RESID 127 (G): H 8.279 8.279 7.703 0.576 RESID 128 (S): N 115.185 115.185 116.527 -1.342 RESID 128 (S): HA 4.462 4.462 4.935 -0.473 RESID 128 (S): C 174.775 174.775 172.434 2.341 RESID 128 (S): CA 58.739 58.739 57.225 1.514 RESID 128 (S): CB 63.850 63.850 66.371 -2.521 RESID 128 (S): H 8.048 8.048 8.152 -0.104 RESID 129 (L): N 123.060 123.060 120.798 2.262 RESID 129 (L): HA 4.298 4.298 4.806 -0.508 RESID 129 (L): C 177.313 177.313 175.999 1.314 RESID 129 (L): CA 55.158 55.158 54.767 0.391 RESID 129 (L): CB 41.837 41.837 44.880 -3.043 RESID 129 (L): H 8.147 8.147 8.326 -0.179 RESID 130 (E): N 120.088 120.088 122.577 -2.489 RESID 130 (E): HA 4.181 4.181 4.456 -0.275 RESID 130 (E): C 176.148 176.148 175.670 0.478 RESID 130 (E): CA 56.726 56.726 56.659 0.067 RESID 130 (E): CB 30.026 30.026 29.705 0.321 RESID 130 (E): H 8.242 8.242 8.557 -0.315 N HA C CA CB H RESID 3 (T): ----- -0.377 -0.984 2.919 -0.003 ----- RESID 4 (V): 2.849 -0.085 -1.399 -0.419 1.297 0.107 RESID 5 (V): 3.593 -0.542 -1.076 0.969 -0.293 -0.098 RESID 6 (I): -0.746 0.042 -2.302 0.340 1.852 0.644 RESID 7 (V): -0.457 0.293 -1.771 -1.017 1.030 1.052 RESID 8 (V): -4.124 0.032 0.613 -1.076 0.558 0.028 RESID 9 (S): -1.835 -0.161 0.812 0.460 -0.494 -0.428 RESID 10 (N): ----- 0.396 1.663 -0.431 -0.555 ----- RESID 11 (D): 2.245 0.016 0.160 -0.501 -0.878 0.750 RESID 12 (E): 2.684 -0.353 -0.421 0.609 -0.177 0.233 RESID 13 (R): -0.379 -0.046 0.121 -0.029 -1.395 0.364 RESID 14 (I): -1.590 -0.339 0.039 2.077 -0.227 -0.657 RESID 15 (L): -2.886 -0.234 -1.696 0.065 -0.280 -0.367 RESID 16 (E): -0.919 -0.281 0.395 0.031 0.236 -0.083 RESID 17 (E): -1.455 -0.274 0.675 -0.044 -0.085 0.122 RESID 18 (L): 0.349 -0.101 -1.553 -0.081 -0.385 0.288 RESID 19 (L): 2.106 -0.111 0.015 0.864 -0.737 0.062 RESID 20 (E): -1.046 -0.035 -1.552 -0.201 -0.489 -0.348 RESID 21 (V): -2.476 -0.117 0.555 -0.531 -0.281 -0.463 RESID 22 (V): 2.509 -0.301 -1.252 1.166 0.016 0.310 RESID 23 (L): -0.416 -0.055 1.782 -0.246 -0.034 -0.055 RESID 24 (K): -1.268 -0.023 0.475 -0.598 0.216 -0.128 RESID 25 (S): -0.552 -0.053 0.656 0.752 -0.848 0.155 RESID 26 (D): -3.864 -0.231 -1.476 -0.027 -1.009 -0.279 RESID 27 (P): ----- 0.235 -0.082 -0.475 0.051 ----- RESID 28 (N): 0.497 0.116 0.204 -0.465 1.084 0.101 RESID 29 (V): -0.277 -0.114 -1.280 -0.267 0.223 0.061 RESID 30 (K): -0.011 0.156 -1.195 -0.035 1.465 0.158 RESID 31 (T): -3.646 0.534 0.204 -1.804 2.900 0.010 RESID 32 (V): -7.972 0.100 -1.956 -0.048 0.723 -0.091 RESID 33 (R): 1.410 0.477 -1.691 -1.545 -0.320 0.193 RESID 34 (T): 2.161 -0.004 -4.080 -0.180 -3.854 -0.034 RESID 35 (D): -1.076 0.388 -0.898 -0.710 1.140 -0.334 RESID 36 (D): -1.853 0.151 -0.655 -1.256 0.538 0.641 RESID 37 (K): -2.360 -0.118 -1.119 -0.622 -0.301 0.217 RESID 38 (E): 1.951 0.038 1.170 -0.221 -0.501 -0.374 RESID 39 (K): 0.866 0.115 -0.158 -1.251 -1.308 0.093 RESID 40 (V): -2.167 -0.288 -0.620 0.931 -0.475 -0.166 RESID 41 (K): -0.885 -0.120 -0.862 1.225 0.254 0.366 RESID 42 (E): -0.687 0.006 0.679 -0.008 0.284 0.180 RESID 43 (E): -0.864 0.045 0.480 0.027 -0.263 0.273 RESID 44 (I): 1.692 -0.051 -0.632 0.500 -0.310 1.275 RESID 45 (E): -0.128 -0.024 0.153 0.420 -0.430 0.322 RESID 46 (K): -1.261 -0.075 0.073 0.372 0.192 0.278 RESID 47 (A): -0.744 -0.043 0.556 -0.009 -0.893 0.311 RESID 48 (R): 1.894 0.063 1.563 0.507 -0.224 0.977 RESID 49 (K): -0.135 -0.074 -0.321 0.182 -0.158 0.531 RESID 50 (Q): -0.025 0.094 -0.975 -0.232 0.341 -0.089 RESID 51 (G): 2.969 ----- 0.649 0.809 ----- 0.341 RESID 52 (R): -0.529 0.114 -0.987 -0.078 0.877 0.229 RESID 53 (P): ----- 0.257 -1.738 -0.876 -0.579 ----- RESID 54 (I): -1.592 0.631 -1.700 -2.233 -0.638 -0.038 RESID 55 (V): -2.539 -0.191 -1.205 -0.911 -0.117 0.109 RESID 56 (I): -0.246 -0.350 -1.759 0.366 1.618 1.011 RESID 57 (F): -2.298 -0.144 -1.307 -0.051 0.487 0.432 RESID 58 (I): 2.420 -0.043 -1.793 0.166 -0.337 0.451 RESID 59 (R): 1.477 -0.296 0.595 0.765 -2.252 -0.169 RESID 60 (G): -2.459 ----- 0.181 -0.453 ----- -0.610 RESID 61 (A): -1.965 0.158 -1.849 -0.297 -0.085 -0.153 RESID 62 (Y): ----- 0.559 ----- 4.142 0.078 ----- RESID 63 (E): ----- -0.247 -2.296 -0.163 0.275 ----- RESID 64 (E): 0.788 0.562 -0.465 0.736 -0.122 1.185 RESID 65 (V): -3.018 0.234 -0.919 -1.603 0.293 -0.415 RESID 66 (V): 0.515 -0.297 -0.157 1.038 -0.054 0.092 RESID 67 (R): ----- -0.329 -0.275 0.089 -0.657 ----- RESID 68 (D): -0.328 -0.188 0.296 0.293 0.646 -0.202 RESID 69 (I): -0.636 -0.209 -0.811 1.663 0.145 0.525 RESID 70 (V): -0.057 -0.198 -0.837 -0.443 0.178 0.130 RESID 71 (E): -1.314 0.029 0.399 -0.192 -0.445 0.193 RESID 72 (Y): 0.567 -0.016 -0.793 -0.287 -0.156 0.522 RESID 73 (A): -0.710 -0.278 -0.048 -0.148 -0.054 0.342 RESID 74 (Q): -0.953 0.117 1.932 0.934 -0.161 0.604 RESID 75 (K): 2.842 0.049 -0.220 0.919 -0.183 0.728 RESID 76 (E): 0.402 -0.040 -1.688 -0.886 -0.100 -0.236 RESID 77 (G): 0.021 ----- -0.398 0.369 ----- 0.181 RESID 78 (L): 1.154 0.054 -0.739 -0.984 -0.769 0.051 RESID 79 (R): -0.655 0.163 0.226 0.401 -0.001 0.007 RESID 80 (V): -2.707 0.948 -0.290 -1.939 1.697 -0.111 RESID 81 (L): -0.994 -0.309 -0.169 0.277 -1.009 -0.226 RESID 82 (V): -5.451 0.687 -0.047 -1.083 2.763 0.520 RESID 83 (I): -1.439 0.117 -2.040 -0.482 1.927 0.808 RESID 84 (K): 1.566 -0.330 -1.620 -0.591 -1.384 -0.167 RESID 85 (V): 2.777 0.574 0.156 -1.592 0.588 0.605 RESID 86 (A): 1.881 -0.194 -0.846 0.472 -0.123 0.951 RESID 87 (Q): 0.619 0.091 1.104 0.230 1.337 0.141 RESID 88 (D): ----- 0.216 ----- -0.433 1.087 ----- RESID 89 (Q): ----- -0.567 ----- 2.237 -3.228 ----- RESID 92 (L): 6.435 0.186 ----- -2.951 0.108 -0.417 RESID 93 (E): ----- ----- ----- ----- 0.510 ----- RESID 94 (R): ----- -0.117 0.162 0.104 -0.149 ----- RESID 95 (F): -2.506 0.149 ----- -0.917 -1.259 0.795 RESID 96 (Y): ----- -0.124 0.460 1.853 -0.692 ----- RESID 97 (E): 1.343 0.518 0.726 -0.110 -0.147 -0.216 RESID 98 (Q): -0.102 -0.078 -0.732 -0.285 -0.072 0.453 RESID 99 (L): -1.287 0.187 -0.444 -0.753 0.231 0.552 RESID 100 (K): -0.756 0.465 1.872 0.400 0.459 0.325 RESID 101 (K): 4.003 0.077 -0.658 0.351 -0.213 0.154 RESID 102 (D): 1.994 0.270 -0.747 -1.011 -1.487 0.099 RESID 103 (G): 1.455 ----- 0.215 0.673 ----- -0.030 RESID 104 (V): 0.444 0.177 -0.161 -1.396 0.226 0.256 RESID 105 (D): -1.753 -0.013 -1.229 -0.252 0.333 0.063 RESID 106 (V): 2.388 0.098 -0.180 -0.123 0.465 -0.060 RESID 107 (R): 1.754 -0.196 -0.114 -0.866 -2.163 0.017 RESID 108 (V): 3.264 -0.322 -0.260 0.232 -1.336 -0.068 RESID 109 (T): 3.961 0.568 -2.994 -2.418 0.070 0.484 RESID 110 (D): 6.043 0.695 1.617 -2.685 1.789 -0.388 RESID 111 (N): -0.896 -0.003 -0.261 -0.502 -0.249 0.714 RESID 112 (E): ----- -0.077 -0.384 -0.193 0.276 ----- RESID 113 (D): 0.763 -0.046 0.686 0.984 -0.330 0.205 RESID 114 (E): 1.640 -0.015 -0.024 0.029 -0.421 -0.033 RESID 115 (A): -1.685 -0.275 -0.359 0.618 0.157 -0.138 RESID 116 (K): -2.633 -0.165 -0.571 0.879 0.229 0.037 RESID 117 (K): 3.126 -0.166 0.190 0.388 0.379 -0.088 RESID 118 (R): -2.664 -0.070 0.473 -0.500 -0.200 1.022 RESID 119 (L): -0.811 0.085 -0.936 -0.521 0.310 0.010 RESID 120 (K): -0.630 -0.077 -0.073 0.557 0.024 0.440 RESID 121 (E): ----- -0.033 -1.478 -0.411 0.096 ----- RESID 122 (L): 0.742 0.017 -0.455 0.120 -0.150 -0.054 RESID 123 (L): -2.549 0.023 0.356 -0.821 -0.803 0.095 RESID 124 (E): 1.492 -0.042 -0.259 -0.544 -0.039 -0.005 RESID 125 (K): 1.956 -0.043 0.435 -1.467 -1.503 0.068 RESID 126 (V): 7.710 -0.410 2.537 0.952 -2.384 -0.153 RESID 127 (G): 1.660 ----- 1.600 0.250 ----- 0.576 RESID 128 (S): -1.342 -0.473 2.341 1.514 -2.521 -0.104 RESID 129 (L): 2.262 -0.508 1.314 0.391 -3.043 -0.179 RESID 130 (E): -2.489 -0.275 0.478 0.067 0.321 -0.315 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 112 Average Difference: -0.010 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 120 Average Difference: 0.000 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 120 Average Difference: 0.311 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 126 Average Difference: 0.063 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 121 Average Difference: 0.119 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 112 Average Difference: -0.161 +/- 0.391 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.278 0.041 RESID 3 (T): HA 4.820 4.820 5.415 -0.595 RESID 3 (T): C 172.374 172.374 173.422 -1.048 RESID 3 (T): CA 62.760 62.760 60.905 1.855 RESID 3 (T): CB 71.441 71.441 72.622 -1.181 RESID 4 (V): N 126.881 126.881 125.620 1.261 RESID 4 (V): HA 4.568 4.568 4.269 0.299 RESID 4 (V): C 173.116 173.116 174.651 -1.535 RESID 4 (V): CA 60.455 60.455 61.663 -1.208 RESID 4 (V): CB 33.800 33.800 32.576 1.224 RESID 4 (V): H 9.097 9.097 8.773 0.324 RESID 5 (V): N 127.172 127.172 125.445 1.727 RESID 5 (V): HA 4.887 4.887 5.320 -0.433 RESID 5 (V): C 174.091 174.091 175.045 -0.954 RESID 5 (V): CA 60.118 60.118 59.873 0.245 RESID 5 (V): CB 32.935 32.935 32.757 0.178 RESID 5 (V): H 8.811 8.811 8.536 0.275 RESID 6 (I): N 127.577 127.577 127.659 -0.082 RESID 6 (I): HA 4.620 4.620 4.481 0.139 RESID 6 (I): C 173.328 173.328 175.616 -2.288 RESID 6 (I): CA 59.832 59.832 58.499 1.333 RESID 6 (I): CB 39.930 39.930 37.355 2.575 RESID 6 (I): H 9.210 9.210 8.411 0.799 RESID 7 (V): N 129.024 129.024 129.400 -0.376 RESID 7 (V): HA 4.805 4.805 4.793 0.012 RESID 7 (V): C 173.561 173.561 175.291 -1.730 RESID 7 (V): CA 60.849 60.849 61.712 -0.863 RESID 7 (V): CB 32.360 32.360 32.073 0.287 RESID 7 (V): H 9.294 9.294 8.267 1.027 RESID 8 (V): N 125.318 125.318 128.229 -2.911 RESID 8 (V): HA 5.396 5.396 5.491 -0.095 RESID 8 (V): C 175.723 175.723 174.907 0.816 RESID 8 (V): CA 59.617 59.617 60.383 -0.766 RESID 8 (V): CB 34.915 34.915 35.534 -0.619 RESID 8 (V): H 8.898 8.898 8.476 0.422 RESID 9 (S): N 116.544 116.544 118.207 -1.663 RESID 9 (S): HA 4.724 4.724 4.928 -0.204 RESID 9 (S): C 174.552 174.552 173.835 0.717 RESID 9 (S): CA 57.419 57.419 56.656 0.763 RESID 9 (S): CB 64.998 64.998 65.171 -0.173 RESID 9 (S): H 7.833 7.833 8.143 -0.310 RESID 10 (N): HA 4.912 4.912 4.682 0.230 RESID 10 (N): C 176.170 176.170 174.666 1.504 RESID 10 (N): CA 54.141 54.141 53.709 0.431 RESID 10 (N): CB 38.626 38.626 38.510 0.116 RESID 11 (D): N 120.164 120.164 119.350 0.814 RESID 11 (D): HA 4.843 4.843 4.863 -0.020 RESID 11 (D): C 176.148 176.148 175.982 0.166 RESID 11 (D): CA 52.620 52.620 53.015 -0.395 RESID 11 (D): CB 42.631 42.631 43.622 -0.991 RESID 11 (D): H 8.142 8.142 7.516 0.626 RESID 12 (E): N 127.184 127.184 124.494 2.690 RESID 12 (E): HA 3.853 3.853 4.091 -0.238 RESID 12 (E): C 177.853 177.853 178.140 -0.287 RESID 12 (E): CA 59.547 59.547 59.463 0.084 RESID 12 (E): CB 29.819 29.819 29.901 -0.082 RESID 12 (E): H 9.152 9.152 8.816 0.336 RESID 13 (R): N 119.026 119.026 119.657 -0.631 RESID 13 (R): HA 4.103 4.103 4.130 -0.027 RESID 13 (R): C 179.151 179.151 178.801 0.350 RESID 13 (R): CA 58.943 58.943 58.908 0.035 RESID 13 (R): CB 28.757 28.757 29.929 -1.172 RESID 13 (R): H 8.389 8.389 7.660 0.729 RESID 14 (I): N 119.238 119.238 120.609 -1.371 RESID 14 (I): HA 3.601 3.601 3.858 -0.258 RESID 14 (I): C 177.905 177.905 177.801 0.104 RESID 14 (I): CA 64.666 64.666 63.433 1.233 RESID 14 (I): CB 36.780 36.780 37.067 -0.287 RESID 14 (I): H 7.254 7.254 8.153 -0.899 RESID 15 (L): N 117.008 117.008 119.388 -2.380 RESID 15 (L): HA 3.921 3.921 4.116 -0.195 RESID 15 (L): C 178.062 178.062 179.075 -1.013 RESID 15 (L): CA 58.411 58.411 58.175 0.236 RESID 15 (L): CB 41.169 41.169 41.456 -0.287 RESID 15 (L): H 7.412 7.412 7.509 -0.097 RESID 16 (E): N 117.637 117.637 119.700 -2.063 RESID 16 (E): HA 3.701 3.701 3.811 -0.110 RESID 16 (E): C 179.182 179.182 178.717 0.465 RESID 16 (E): CA 59.417 59.417 59.539 -0.122 RESID 16 (E): CB 29.459 29.459 29.540 -0.081 RESID 16 (E): H 7.981 7.981 7.931 0.050 RESID 17 (E): N 119.759 119.759 120.580 -0.821 RESID 17 (E): HA 4.016 4.016 4.051 -0.035 RESID 17 (E): C 179.949 179.949 179.219 0.730 RESID 17 (E): CA 59.195 59.195 58.871 0.324 RESID 17 (E): CB 29.540 29.540 29.361 0.179 RESID 17 (E): H 8.248 8.248 7.984 0.264 RESID 18 (L): N 119.764 119.764 119.367 0.397 RESID 18 (L): HA 4.081 4.081 4.192 -0.111 RESID 18 (L): C 177.620 177.620 178.959 -1.339 RESID 18 (L): CA 57.678 57.678 57.598 0.080 RESID 18 (L): CB 41.110 41.110 41.655 -0.545 RESID 18 (L): H 8.486 8.486 7.945 0.541 RESID 19 (L): N 123.102 123.102 120.566 2.536 RESID 19 (L): HA 3.662 3.662 3.543 0.119 RESID 19 (L): C 178.343 178.343 178.298 0.045 RESID 19 (L): CA 59.236 59.236 58.273 0.963 RESID 19 (L): CB 40.651 40.651 41.339 -0.688 RESID 19 (L): H 7.870 7.870 7.467 0.403 RESID 20 (E): N 117.884 117.884 118.461 -0.577 RESID 20 (E): HA 3.904 3.904 3.995 -0.091 RESID 20 (E): C 177.707 177.707 179.129 -1.422 RESID 20 (E): CA 59.392 59.392 59.403 -0.011 RESID 20 (E): CB 28.977 28.977 29.447 -0.470 RESID 20 (E): H 7.497 7.497 7.614 -0.117 RESID 21 (V): N 117.709 117.709 119.646 -1.937 RESID 21 (V): HA 3.624 3.624 3.681 -0.057 RESID 21 (V): C 178.523 178.523 177.954 0.569 RESID 21 (V): CA 66.197 66.197 66.687 -0.490 RESID 21 (V): CB 31.147 31.147 31.355 -0.208 RESID 21 (V): H 7.514 7.514 7.670 -0.156 RESID 22 (V): N 121.233 121.233 119.320 1.913 RESID 22 (V): HA 3.446 3.446 3.736 -0.290 RESID 22 (V): C 176.868 176.868 177.538 -0.670 RESID 22 (V): CA 67.013 67.013 66.683 0.330 RESID 22 (V): CB 31.314 31.314 31.722 -0.408 RESID 22 (V): H 7.863 7.863 7.370 0.493 RESID 23 (L): N 118.101 118.101 119.044 -0.943 RESID 23 (L): HA 4.065 4.065 3.941 0.124 RESID 23 (L): C 179.701 179.701 178.224 1.477 RESID 23 (L): CA 57.296 57.296 58.051 -0.755 RESID 23 (L): CB 41.704 41.704 41.777 -0.073 RESID 23 (L): H 8.151 8.151 7.928 0.223 RESID 24 (K): N 114.622 114.622 114.809 -0.187 RESID 24 (K): HA 4.137 4.137 4.111 0.026 RESID 24 (K): C 178.062 178.062 178.603 -0.541 RESID 24 (K): CA 57.368 57.368 58.068 -0.700 RESID 24 (K): CB 32.594 32.594 32.409 0.185 RESID 24 (K): H 7.823 7.823 7.997 -0.174 RESID 25 (S): N 115.474 115.474 116.841 -1.367 RESID 25 (S): HA 4.377 4.377 4.346 0.031 RESID 25 (S): C 174.520 174.520 174.488 0.032 RESID 25 (S): CA 61.049 61.049 60.694 0.354 RESID 25 (S): CB 63.777 63.777 64.397 -0.619 RESID 25 (S): H 7.798 7.798 7.788 0.010 RESID 26 (D): N 117.424 117.424 117.690 -0.266 RESID 26 (D): HA 4.886 4.886 4.999 -0.113 RESID 26 (D): C 173.521 173.521 174.353 -0.832 RESID 26 (D): CA 52.048 52.048 52.847 -0.799 RESID 26 (D): CB 42.202 42.202 43.183 -0.981 RESID 26 (D): H 7.990 7.990 7.953 0.037 RESID 27 (P): HA 4.645 4.645 4.555 0.090 RESID 27 (P): C 177.016 177.016 176.513 0.503 RESID 27 (P): CA 63.601 63.601 63.803 -0.202 RESID 27 (P): CB 32.173 32.173 32.596 -0.423 RESID 28 (N): N 115.839 115.839 116.242 -0.403 RESID 28 (N): HA 4.692 4.692 4.545 0.147 RESID 28 (N): C 175.701 175.701 175.445 0.256 RESID 28 (N): CA 53.472 53.472 54.717 -1.245 RESID 28 (N): CB 39.213 39.213 38.536 0.677 RESID 28 (N): H 8.608 8.608 8.375 0.233 RESID 29 (V): N 120.770 120.770 120.541 0.229 RESID 29 (V): HA 3.815 3.815 4.082 -0.267 RESID 29 (V): C 175.023 175.023 175.651 -0.628 RESID 29 (V): CA 62.552 62.552 63.209 -0.657 RESID 29 (V): CB 32.147 32.147 31.287 0.860 RESID 29 (V): H 7.428 7.428 7.414 0.014 RESID 30 (K): N 127.345 127.345 129.452 -2.107 RESID 30 (K): HA 4.479 4.479 4.314 0.165 RESID 30 (K): C 174.777 174.777 176.306 -1.529 RESID 30 (K): CA 55.204 55.204 55.790 -0.586 RESID 30 (K): CB 31.949 31.949 32.893 -0.944 RESID 30 (K): H 8.457 8.457 8.122 0.335 RESID 31 (T): N 113.552 113.552 118.314 -4.762 RESID 31 (T): HA 5.723 5.723 4.996 0.727 RESID 31 (T): C 174.593 174.593 174.588 0.005 RESID 31 (T): CA 59.030 59.030 60.711 -1.681 RESID 31 (T): CB 72.206 72.206 69.470 2.736 RESID 31 (T): H 8.164 8.164 8.295 -0.131 RESID 32 (V): N 119.206 119.206 128.246 -9.040 RESID 32 (V): HA 4.405 4.405 4.447 -0.042 RESID 32 (V): C 172.663 172.663 174.265 -1.602 RESID 32 (V): CA 61.072 61.072 61.679 -0.607 RESID 32 (V): CB 35.051 35.051 34.264 0.787 RESID 32 (V): H 8.615 8.615 8.814 -0.199 RESID 33 (R): N 130.278 130.278 126.824 3.454 RESID 33 (R): HA 5.331 5.331 5.109 0.222 RESID 33 (R): C 173.836 173.836 175.746 -1.910 RESID 33 (R): CA 54.150 54.150 54.989 -0.839 RESID 33 (R): CB 30.028 30.028 30.858 -0.830 RESID 33 (R): H 8.996 8.996 8.742 0.254 RESID 34 (T): N 121.695 121.695 117.561 4.134 RESID 34 (T): HA 4.483 4.483 4.303 0.180 RESID 34 (T): C 169.769 169.769 172.823 -3.054 RESID 34 (T): CA 60.814 60.814 62.393 -1.579 RESID 34 (T): CB 67.402 67.402 70.285 -2.883 RESID 34 (T): H 8.126 8.126 8.229 -0.103 RESID 35 (D): N 122.198 122.198 127.007 -4.809 RESID 35 (D): HA 4.824 4.824 4.628 0.196 RESID 35 (D): C 174.790 174.790 175.152 -0.362 RESID 35 (D): CA 53.386 53.386 53.942 -0.556 RESID 35 (D): CB 41.848 41.848 40.314 1.534 RESID 35 (D): H 7.983 7.983 8.425 -0.442 RESID 36 (D): N 121.091 121.091 125.652 -4.561 RESID 36 (D): HA 4.593 4.593 4.479 0.114 RESID 36 (D): C 176.189 176.189 176.310 -0.121 RESID 36 (D): CA 53.055 53.055 53.551 -0.496 RESID 36 (D): CB 42.159 42.159 41.886 0.273 RESID 36 (D): H 8.157 8.157 8.042 0.115 RESID 37 (K): N 125.839 125.839 116.902 8.937 RESID 37 (K): HA 3.722 3.722 3.684 0.038 RESID 37 (K): C 176.870 176.870 177.624 -0.754 RESID 37 (K): CA 59.404 59.404 59.623 -0.219 RESID 37 (K): CB 32.394 32.394 30.427 1.967 RESID 37 (K): H 8.843 8.843 8.387 0.456 RESID 38 (E): N 118.369 118.369 119.843 -1.474 RESID 38 (E): HA 4.007 4.007 3.844 0.163 RESID 38 (E): C 179.502 179.502 178.068 1.434 RESID 38 (E): CA 58.670 58.670 58.812 -0.142 RESID 38 (E): CB 28.474 28.474 29.230 -0.756 RESID 38 (E): H 8.182 8.182 8.202 -0.020 RESID 39 (K): N 121.722 121.722 120.313 1.409 RESID 39 (K): HA 4.165 4.165 4.224 -0.059 RESID 39 (K): C 178.500 178.500 178.366 0.134 RESID 39 (K): CA 57.736 57.736 59.059 -1.323 RESID 39 (K): CB 31.138 31.138 32.441 -1.304 RESID 39 (K): H 7.524 7.524 7.601 -0.077 RESID 40 (V): N 117.199 117.199 118.694 -1.495 RESID 40 (V): HA 3.228 3.228 3.687 -0.459 RESID 40 (V): C 177.362 177.362 178.115 -0.753 RESID 40 (V): CA 67.642 67.642 65.908 1.734 RESID 40 (V): CB 30.903 30.903 31.149 -0.246 RESID 40 (V): H 7.883 7.883 7.579 0.304 RESID 41 (K): N 117.677 117.677 118.693 -1.016 RESID 41 (K): HA 3.442 3.442 3.556 -0.114 RESID 41 (K): C 177.686 177.686 178.483 -0.797 RESID 41 (K): CA 60.809 60.809 59.404 1.405 RESID 41 (K): CB 31.615 31.615 31.360 0.255 RESID 41 (K): H 7.567 7.567 7.406 0.161 RESID 42 (E): N 118.369 118.369 118.373 -0.004 RESID 42 (E): HA 4.007 4.007 4.270 -0.263 RESID 42 (E): C 179.725 179.725 178.851 0.874 RESID 42 (E): CA 59.069 59.069 58.794 0.275 RESID 42 (E): CB 29.539 29.539 29.155 0.384 RESID 42 (E): H 7.634 7.634 7.539 0.095 RESID 43 (E): N 117.906 117.906 119.031 -1.125 RESID 43 (E): HA 4.183 4.183 4.171 0.012 RESID 43 (E): C 179.757 179.757 179.026 0.731 RESID 43 (E): CA 58.366 58.366 58.171 0.195 RESID 43 (E): CB 28.841 28.841 29.121 -0.280 RESID 43 (E): H 8.162 8.162 7.544 0.618 RESID 44 (I): N 122.291 122.291 120.449 1.842 RESID 44 (I): HA 3.612 3.612 3.716 -0.104 RESID 44 (I): C 177.101 177.101 177.688 -0.587 RESID 44 (I): CA 66.355 66.355 65.525 0.830 RESID 44 (I): CB 37.460 37.460 38.023 -0.563 RESID 44 (I): H 8.742 8.742 7.601 1.141 RESID 45 (E): N 119.892 119.892 118.972 0.920 RESID 45 (E): HA 4.058 4.058 4.100 -0.042 RESID 45 (E): C 178.991 178.991 178.807 0.184 RESID 45 (E): CA 59.665 59.665 59.147 0.518 RESID 45 (E): CB 29.161 29.161 29.160 0.001 RESID 45 (E): H 8.171 8.171 7.966 0.205 RESID 46 (K): N 118.064 118.064 119.723 -1.659 RESID 46 (K): HA 3.982 3.982 4.107 -0.125 RESID 46 (K): C 178.837 178.837 178.928 -0.091 RESID 46 (K): CA 59.741 59.741 58.826 0.915 RESID 46 (K): CB 32.443 32.443 32.261 0.182 RESID 46 (K): H 7.785 7.785 7.502 0.283 RESID 47 (A): N 121.817 121.817 122.341 -0.524 RESID 47 (A): HA 4.031 4.031 4.012 0.019 RESID 47 (A): C 179.859 179.859 179.298 0.561 RESID 47 (A): CA 55.295 55.295 55.382 -0.087 RESID 47 (A): CB 17.656 17.656 18.471 -0.815 RESID 47 (A): H 8.123 8.123 7.647 0.476 RESID 48 (R): N 119.080 119.080 117.392 1.688 RESID 48 (R): HA 4.089 4.089 4.032 0.057 RESID 48 (R): C 180.155 180.155 178.585 1.570 RESID 48 (R): CA 59.197 59.197 58.928 0.269 RESID 48 (R): CB 29.510 29.510 30.065 -0.555 RESID 48 (R): H 8.768 8.768 7.793 0.975 RESID 49 (K): N 119.951 119.951 118.473 1.478 RESID 49 (K): HA 4.039 4.039 4.136 -0.097 RESID 49 (K): C 178.288 178.288 178.712 -0.424 RESID 49 (K): CA 58.837 58.837 58.321 0.516 RESID 49 (K): CB 32.143 32.143 31.672 0.471 RESID 49 (K): H 8.037 8.037 7.524 0.513 RESID 50 (Q): N 115.284 115.284 118.829 -3.545 RESID 50 (Q): HA 4.342 4.342 4.364 -0.022 RESID 50 (Q): C 176.180 176.180 176.507 -0.327 RESID 50 (Q): CA 55.741 55.741 55.342 0.399 RESID 50 (Q): CB 29.565 29.565 28.954 0.611 RESID 50 (Q): H 7.740 7.740 7.839 -0.099 RESID 51 (G): N 109.725 109.725 107.783 1.942 RESID 51 (G): C 174.552 174.552 173.940 0.612 RESID 51 (G): CA 46.363 46.363 45.120 1.242 RESID 51 (G): H 8.027 8.027 7.595 0.432 RESID 52 (R): N 119.064 119.064 119.244 -0.180 RESID 52 (R): HA 4.897 4.897 4.940 -0.043 RESID 52 (R): C 173.123 173.123 173.643 -0.520 RESID 52 (R): CA 52.247 52.247 52.695 -0.448 RESID 52 (R): CB 32.366 32.366 30.953 1.413 RESID 52 (R): H 7.969 7.969 7.837 0.132 RESID 53 (P): HA 4.855 4.855 4.559 0.296 RESID 53 (P): C 174.069 174.069 175.588 -1.519 RESID 53 (P): CA 61.818 61.818 61.913 -0.095 RESID 53 (P): CB 32.060 32.060 33.185 -1.125 RESID 54 (I): N 116.301 116.301 117.212 -0.911 RESID 54 (I): HA 5.238 5.238 4.708 0.530 RESID 54 (I): C 171.709 171.709 173.538 -1.829 RESID 54 (I): CA 57.774 57.774 60.016 -2.241 RESID 54 (I): CB 41.558 41.558 41.594 -0.037 RESID 54 (I): H 7.920 7.920 7.875 0.045 RESID 55 (V): N 126.302 126.302 128.209 -1.907 RESID 55 (V): HA 4.924 4.924 5.171 -0.247 RESID 55 (V): C 173.624 173.624 174.688 -1.064 RESID 55 (V): CA 59.795 59.795 59.903 -0.108 RESID 55 (V): CB 32.828 32.828 32.705 0.123 RESID 55 (V): H 8.652 8.652 8.849 -0.197 RESID 56 (I): N 127.503 127.503 127.971 -0.468 RESID 56 (I): HA 4.664 4.664 5.061 -0.397 RESID 56 (I): C 173.479 173.479 175.147 -1.668 RESID 56 (I): CA 59.007 59.007 58.260 0.747 RESID 56 (I): CB 40.285 40.285 38.738 1.547 RESID 56 (I): H 9.124 9.124 8.115 1.009 RESID 57 (F): N 125.302 125.302 127.644 -2.342 RESID 57 (F): HA 5.216 5.216 5.412 -0.196 RESID 57 (F): C 174.536 174.536 175.211 -0.675 RESID 57 (F): CA 56.961 56.961 56.838 0.123 RESID 57 (F): CB 40.429 40.429 39.892 0.538 RESID 57 (F): H 8.971 8.971 8.670 0.301 RESID 58 (I): N 126.472 126.472 122.934 3.538 RESID 58 (I): HA 4.515 4.515 4.576 -0.061 RESID 58 (I): C 173.391 173.391 175.189 -1.798 RESID 58 (I): CA 59.090 59.090 58.762 0.328 RESID 58 (I): CB 41.742 41.742 41.669 0.073 RESID 58 (I): H 9.248 9.248 8.884 0.364 RESID 59 (R): N 124.681 124.681 124.151 0.530 RESID 59 (R): HA 4.929 4.929 4.940 -0.011 RESID 59 (R): C 178.521 178.521 177.973 0.548 RESID 59 (R): CA 55.742 55.742 55.886 -0.145 RESID 59 (R): CB 30.918 30.918 32.699 -1.781 RESID 59 (R): H 8.587 8.587 8.799 -0.212 RESID 60 (G): N 108.848 108.848 110.394 -1.546 RESID 60 (G): C 174.775 174.775 174.450 0.325 RESID 60 (G): CA 46.967 46.967 47.170 -0.203 RESID 60 (G): H 7.732 7.732 8.551 -0.819 RESID 61 (A): N 120.877 120.877 122.869 -1.992 RESID 61 (A): HA 4.144 4.144 4.180 -0.036 RESID 61 (A): C 177.769 177.769 179.639 -1.870 RESID 61 (A): CA 53.449 53.449 53.682 -0.233 RESID 61 (A): CB 18.371 18.371 18.428 -0.057 RESID 61 (A): H 7.852 7.852 7.949 -0.097 RESID 62 (Y): HA 4.800 4.800 4.263 0.537 RESID 62 (Y): CA 63.039 63.039 58.726 4.313 RESID 62 (Y): CB 37.440 37.440 37.721 -0.281 RESID 63 (E): HA 3.685 3.685 3.834 -0.149 RESID 63 (E): C 176.251 176.251 178.240 -1.989 RESID 63 (E): CA 59.258 59.258 59.523 -0.265 RESID 63 (E): CB 29.412 29.412 29.151 0.261 RESID 64 (E): N 119.209 119.209 118.892 0.317 RESID 64 (E): HA 3.901 3.901 2.868 1.033 RESID 64 (E): C 178.251 178.251 178.502 -0.251 RESID 64 (E): CA 59.212 59.212 58.210 1.002 RESID 64 (E): CB 28.645 28.645 28.433 0.212 RESID 64 (E): H 8.878 8.878 7.823 1.055 RESID 65 (V): N 116.728 116.728 119.525 -2.797 RESID 65 (V): HA 3.982 3.982 3.768 0.214 RESID 65 (V): C 176.915 176.915 177.588 -0.673 RESID 65 (V): CA 64.609 64.609 65.555 -0.946 RESID 65 (V): CB 31.895 31.895 31.660 0.235 RESID 65 (V): H 7.652 7.652 8.013 -0.361 RESID 66 (V): N 119.462 119.462 119.462 0.000 RESID 66 (V): HA 3.314 3.314 3.717 -0.403 RESID 66 (V): C 177.142 177.142 177.774 -0.632 RESID 66 (V): CA 67.335 67.335 66.330 1.005 RESID 66 (V): CB 31.430 31.430 31.155 0.275 RESID 66 (V): H 7.896 7.896 7.910 -0.014 RESID 67 (R): HA 3.628 3.628 4.077 -0.449 RESID 67 (R): C 177.841 177.841 178.236 -0.395 RESID 67 (R): CA 60.052 60.052 59.793 0.259 RESID 67 (R): CB 29.393 29.393 29.980 -0.587 RESID 68 (D): N 118.316 118.316 120.233 -1.917 RESID 68 (D): HA 4.361 4.361 4.527 -0.166 RESID 68 (D): C 178.945 178.945 178.532 0.413 RESID 68 (D): CA 57.311 57.311 57.244 0.067 RESID 68 (D): CB 41.514 41.514 40.706 0.808 RESID 68 (D): H 7.625 7.625 7.979 -0.354 RESID 69 (I): N 119.231 119.231 120.245 -1.014 RESID 69 (I): HA 3.630 3.630 3.660 -0.030 RESID 69 (I): C 177.138 177.138 178.079 -0.941 RESID 69 (I): CA 64.540 64.540 65.439 -0.899 RESID 69 (I): CB 37.050 37.050 37.986 -0.936 RESID 69 (I): H 8.113 8.113 7.587 0.526 RESID 70 (V): N 120.164 120.164 119.645 0.519 RESID 70 (V): HA 3.417 3.417 3.594 -0.177 RESID 70 (V): C 177.079 177.079 177.670 -0.591 RESID 70 (V): CA 67.274 67.274 67.368 -0.094 RESID 70 (V): CB 31.258 31.258 31.474 -0.216 RESID 70 (V): H 8.478 8.478 8.288 0.190 RESID 71 (E): N 118.293 118.293 120.257 -1.964 RESID 71 (E): HA 4.054 4.054 3.900 0.154 RESID 71 (E): C 179.009 179.009 178.456 0.553 RESID 71 (E): CA 59.416 59.416 59.746 -0.330 RESID 71 (E): CB 28.822 28.822 29.667 -0.845 RESID 71 (E): H 8.152 8.152 8.034 0.118 RESID 72 (Y): N 120.091 120.091 120.535 -0.444 RESID 72 (Y): HA 4.162 4.162 4.067 0.095 RESID 72 (Y): C 176.404 176.404 177.295 -0.891 RESID 72 (Y): CA 61.132 61.132 61.839 -0.707 RESID 72 (Y): CB 38.137 38.137 38.380 -0.243 RESID 72 (Y): H 7.959 7.959 7.799 0.160 RESID 73 (A): N 120.133 120.133 119.787 0.346 RESID 73 (A): HA 3.630 3.630 3.875 -0.245 RESID 73 (A): C 179.182 179.182 179.163 0.019 RESID 73 (A): CA 55.112 55.112 55.191 -0.079 RESID 73 (A): CB 18.191 18.191 18.224 -0.033 RESID 73 (A): H 8.604 8.604 7.937 0.667 RESID 74 (Q): N 115.553 115.553 117.741 -2.188 RESID 74 (Q): HA 4.138 4.138 4.373 -0.235 RESID 74 (Q): C 180.595 180.595 178.288 2.307 RESID 74 (Q): CA 59.095 59.095 58.361 0.734 RESID 74 (Q): CB 28.575 28.575 28.955 -0.380 RESID 74 (Q): H 8.619 8.619 8.180 0.439 RESID 75 (K): N 122.396 122.396 118.116 4.280 RESID 75 (K): HA 4.028 4.028 4.109 -0.081 RESID 75 (K): C 178.521 178.521 178.629 -0.108 RESID 75 (K): CA 59.058 59.058 57.467 1.591 RESID 75 (K): CB 31.599 31.599 31.909 -0.310 RESID 75 (K): H 8.123 8.123 7.753 0.370 RESID 76 (E): N 116.294 116.294 116.362 -0.068 RESID 76 (E): HA 4.099 4.099 4.192 -0.093 RESID 76 (E): C 175.957 175.957 176.630 -0.673 RESID 76 (E): CA 55.605 55.605 56.181 -0.576 RESID 76 (E): CB 29.824 29.824 29.132 0.692 RESID 76 (E): H 7.450 7.450 7.628 -0.178 RESID 77 (G): N 107.446 107.446 106.616 0.830 RESID 77 (G): C 174.520 174.520 174.127 0.393 RESID 77 (G): CA 45.807 45.807 45.479 0.328 RESID 77 (G): H 7.763 7.763 7.444 0.319 RESID 78 (L): N 120.179 120.179 119.617 0.562 RESID 78 (L): HA 4.388 4.388 4.531 -0.143 RESID 78 (L): C 175.914 175.914 176.033 -0.119 RESID 78 (L): CA 53.472 53.472 53.641 -0.168 RESID 78 (L): CB 41.889 41.889 43.893 -2.004 RESID 78 (L): H 7.930 7.930 7.765 0.165 RESID 79 (R): N 122.207 122.207 124.173 -1.966 RESID 79 (R): HA 4.397 4.397 4.329 0.068 RESID 79 (R): C 174.960 174.960 174.232 0.728 RESID 79 (R): CA 55.648 55.648 55.469 0.178 RESID 79 (R): CB 30.476 30.476 30.943 -0.467 RESID 79 (R): H 8.241 8.241 8.064 0.177 RESID 80 (V): N 123.333 123.333 125.029 -1.696 RESID 80 (V): HA 5.295 5.295 4.665 0.630 RESID 80 (V): C 174.048 174.048 174.220 -0.172 RESID 80 (V): CA 60.041 60.041 60.756 -0.715 RESID 80 (V): CB 34.305 34.305 33.310 0.995 RESID 80 (V): H 8.359 8.359 8.459 -0.100 RESID 81 (L): N 128.719 128.719 129.186 -0.467 RESID 81 (L): HA 5.104 5.104 5.164 -0.060 RESID 81 (L): C 174.484 174.484 174.550 -0.066 RESID 81 (L): CA 54.120 54.120 53.540 0.580 RESID 81 (L): CB 44.955 44.955 45.402 -0.447 RESID 81 (L): H 8.650 8.650 8.958 -0.308 RESID 82 (V): N 122.487 122.487 124.607 -2.120 RESID 82 (V): HA 5.097 5.097 4.758 0.339 RESID 82 (V): C 174.525 174.525 174.587 -0.062 RESID 82 (V): CA 60.285 60.285 60.527 -0.242 RESID 82 (V): CB 34.789 34.789 32.298 2.491 RESID 82 (V): H 8.781 8.781 8.409 0.372 RESID 83 (I): N 128.082 128.082 129.348 -1.266 RESID 83 (I): HA 4.930 4.930 4.810 0.120 RESID 83 (I): C 172.925 172.925 175.105 -2.180 RESID 83 (I): CA 59.941 59.941 60.598 -0.657 RESID 83 (I): CB 40.186 40.186 37.672 2.514 RESID 83 (I): H 9.527 9.527 8.369 1.158 RESID 84 (K): N 128.493 128.493 127.119 1.374 RESID 84 (K): HA 5.048 5.048 5.372 -0.324 RESID 84 (K): C 174.027 174.027 175.762 -1.735 RESID 84 (K): CA 53.253 53.253 54.102 -0.849 RESID 84 (K): CB 34.652 34.652 35.324 -0.672 RESID 84 (K): H 8.721 8.721 8.895 -0.174 RESID 85 (V): N 126.729 126.729 124.400 2.329 RESID 85 (V): HA 4.736 4.736 4.345 0.391 RESID 85 (V): C 175.935 175.935 176.952 -1.017 RESID 85 (V): CA 60.200 60.200 61.856 -1.656 RESID 85 (V): CB 30.847 30.847 32.636 -1.789 RESID 85 (V): H 8.643 8.643 8.280 0.363 RESID 86 (A): N 132.930 132.930 131.444 1.486 RESID 86 (A): HA 4.430 4.430 3.996 0.434 RESID 86 (A): C 175.635 175.635 178.515 -2.880 RESID 86 (A): CA 51.504 51.504 54.533 -3.029 RESID 86 (A): CB 20.821 20.821 18.841 1.980 RESID 86 (A): H 8.835 8.835 8.571 0.264 RESID 87 (Q): N 118.719 118.719 116.391 2.328 RESID 87 (Q): HA 4.469 4.469 3.831 0.638 RESID 87 (Q): C 175.949 175.949 177.468 -1.519 RESID 87 (Q): CA 55.260 55.260 58.361 -3.101 RESID 87 (Q): CB 30.432 30.432 26.311 4.120 RESID 87 (Q): H 8.570 8.570 8.360 0.210 RESID 88 (D): HA 4.480 4.480 4.408 0.072 RESID 88 (D): CA 55.454 55.454 56.059 -0.605 RESID 88 (D): CB 41.204 41.204 41.289 -0.085 RESID 89 (Q): HA 4.047 4.047 3.765 0.282 RESID 89 (Q): CA 56.687 56.687 58.388 -1.701 RESID 89 (Q): CB 27.850 27.850 26.979 0.871 RESID 92 (L): N 125.291 125.291 120.923 4.368 RESID 92 (L): HA 4.201 4.201 4.061 0.140 RESID 92 (L): CA 55.057 55.057 58.223 -3.166 RESID 92 (L): CB 42.046 42.046 42.211 -0.165 RESID 92 (L): H 8.277 8.277 8.432 -0.155 RESID 93 (E): CB 29.756 29.756 29.151 0.605 RESID 94 (R): HA 4.049 4.049 4.062 -0.013 RESID 94 (R): C 178.544 178.544 178.607 -0.063 RESID 94 (R): CA 58.607 58.607 59.871 -1.264 RESID 94 (R): CB 29.614 29.614 30.079 -0.465 RESID 95 (F): N 117.407 117.407 118.274 -0.867 RESID 95 (F): HA 4.375 4.375 4.366 0.009 RESID 95 (F): CA 60.231 60.231 60.171 0.060 RESID 95 (F): CB 37.942 37.942 39.278 -1.336 RESID 95 (F): H 8.419 8.419 7.715 0.704 RESID 96 (Y): HA 3.808 3.808 3.905 -0.097 RESID 96 (Y): C 177.728 177.728 177.035 0.693 RESID 96 (Y): CA 63.156 63.156 61.539 1.617 RESID 96 (Y): CB 37.700 37.700 38.230 -0.530 RESID 97 (E): N 119.054 119.054 117.979 1.075 RESID 97 (E): HA 4.063 4.063 3.531 0.532 RESID 97 (E): C 179.071 179.071 178.688 0.383 RESID 97 (E): CA 58.760 58.760 59.176 -0.416 RESID 97 (E): CB 29.172 29.172 29.312 -0.140 RESID 97 (E): H 7.858 7.858 8.190 -0.332 RESID 98 (Q): N 119.385 119.385 119.103 0.282 RESID 98 (Q): HA 3.901 3.901 3.949 -0.048 RESID 98 (Q): C 177.599 177.599 178.556 -0.957 RESID 98 (Q): CA 58.311 58.311 58.320 -0.009 RESID 98 (Q): CB 27.766 27.766 28.111 -0.345 RESID 98 (Q): H 7.747 7.747 7.549 0.198 RESID 99 (L): N 118.348 118.348 119.960 -1.612 RESID 99 (L): HA 4.019 4.019 3.693 0.326 RESID 99 (L): C 178.669 178.669 178.975 -0.306 RESID 99 (L): CA 57.430 57.430 57.865 -0.435 RESID 99 (L): CB 41.503 41.503 41.378 0.125 RESID 99 (L): H 7.891 7.891 7.663 0.228 RESID 100 (K): N 118.332 118.332 117.352 0.980 RESID 100 (K): HA 4.509 4.509 4.210 0.299 RESID 100 (K): C 180.846 180.846 178.878 1.968 RESID 100 (K): CA 59.088 59.088 58.638 0.450 RESID 100 (K): CB 32.269 32.269 32.098 0.171 RESID 100 (K): H 7.560 7.560 7.274 0.286 RESID 101 (K): N 121.944 121.944 119.446 2.498 RESID 101 (K): HA 4.072 4.072 4.105 -0.033 RESID 101 (K): C 177.707 177.707 177.953 -0.246 RESID 101 (K): CA 58.871 58.871 58.296 0.575 RESID 101 (K): CB 32.095 32.095 32.421 -0.326 RESID 101 (K): H 7.959 7.959 7.674 0.285 RESID 102 (D): N 118.788 118.788 117.637 1.151 RESID 102 (D): HA 4.694 4.694 4.627 0.067 RESID 102 (D): C 176.359 176.359 175.971 0.388 RESID 102 (D): CA 54.579 54.579 54.313 0.266 RESID 102 (D): CB 40.574 40.574 41.206 -0.632 RESID 102 (D): H 7.893 7.893 7.700 0.193 RESID 103 (G): N 107.024 107.024 106.979 0.045 RESID 103 (G): C 174.328 174.328 174.219 0.109 RESID 103 (G): CA 45.345 45.345 45.108 0.237 RESID 103 (G): H 7.866 7.866 7.413 0.453 RESID 104 (V): N 123.060 123.060 118.260 4.800 RESID 104 (V): HA 3.973 3.973 4.179 -0.206 RESID 104 (V): C 175.023 175.023 174.357 0.666 RESID 104 (V): CA 61.878 61.878 60.430 1.448 RESID 104 (V): CB 32.088 32.088 33.965 -1.877 RESID 104 (V): H 7.955 7.955 7.508 0.447 RESID 105 (D): N 127.987 127.987 125.058 2.929 RESID 105 (D): HA 4.575 4.575 4.801 -0.226 RESID 105 (D): C 173.624 173.624 174.658 -1.034 RESID 105 (D): CA 54.087 54.087 54.265 -0.178 RESID 105 (D): CB 40.660 40.660 42.818 -2.158 RESID 105 (D): H 8.399 8.399 8.126 0.273 RESID 106 (V): N 125.798 125.798 117.749 8.049 RESID 106 (V): HA 4.815 4.815 4.876 -0.061 RESID 106 (V): C 174.902 174.902 174.321 0.581 RESID 106 (V): CA 60.194 60.194 59.141 1.054 RESID 106 (V): CB 34.179 34.179 35.183 -1.004 RESID 106 (V): H 7.550 7.550 8.130 -0.580 RESID 107 (R): N 128.099 128.099 125.785 2.314 RESID 107 (R): HA 4.876 4.876 4.819 0.057 RESID 107 (R): C 173.815 173.815 175.143 -1.328 RESID 107 (R): CA 53.386 53.386 54.736 -1.350 RESID 107 (R): CB 31.195 31.195 32.412 -1.217 RESID 107 (R): H 9.132 9.132 8.838 0.294 RESID 108 (V): N 123.979 123.979 123.535 0.444 RESID 108 (V): HA 4.942 4.942 5.005 -0.063 RESID 108 (V): C 175.854 175.854 176.492 -0.638 RESID 108 (V): CA 60.017 60.017 61.377 -1.361 RESID 108 (V): CB 32.844 32.844 32.444 0.400 RESID 108 (V): H 8.561 8.561 8.775 -0.214 RESID 109 (T): N 120.144 120.144 115.003 5.141 RESID 109 (T): HA 4.815 4.815 4.501 0.314 RESID 109 (T): C 171.867 171.867 175.485 -3.618 RESID 109 (T): CA 59.613 59.613 62.222 -2.609 RESID 109 (T): CB 69.720 69.720 70.925 -1.205 RESID 109 (T): H 8.803 8.803 8.345 0.458 RESID 110 (D): N 123.212 123.212 121.889 1.323 RESID 110 (D): HA 4.969 4.969 4.236 0.733 RESID 110 (D): C 175.739 175.739 175.955 -0.216 RESID 110 (D): CA 53.243 53.243 56.577 -3.334 RESID 110 (D): CB 41.351 41.351 39.761 1.590 RESID 110 (D): H 8.363 8.363 8.587 -0.224 RESID 111 (N): N 116.298 116.298 120.621 -4.323 RESID 111 (N): HA 4.876 4.876 4.615 0.261 RESID 111 (N): C 174.756 174.756 176.532 -1.776 RESID 111 (N): CA 52.132 52.132 53.231 -1.099 RESID 111 (N): CB 40.765 40.765 39.122 1.643 RESID 111 (N): H 8.085 8.085 8.085 -0.000 RESID 112 (E): HA 3.848 3.848 4.062 -0.214 RESID 112 (E): C 177.016 177.016 177.688 -0.672 RESID 112 (E): CA 59.480 59.480 59.360 0.120 RESID 112 (E): CB 29.674 29.674 29.094 0.580 RESID 113 (D): N 121.033 121.033 120.243 0.790 RESID 113 (D): HA 4.413 4.413 4.367 0.046 RESID 113 (D): C 178.988 178.988 178.325 0.663 RESID 113 (D): CA 57.855 57.855 57.947 -0.092 RESID 113 (D): CB 40.502 40.502 40.862 -0.360 RESID 113 (D): H 8.219 8.219 7.991 0.228 RESID 114 (E): N 121.280 121.280 118.771 2.509 RESID 114 (E): HA 4.065 4.065 4.044 0.021 RESID 114 (E): C 178.776 178.776 178.693 0.083 RESID 114 (E): CA 58.714 58.714 59.252 -0.538 RESID 114 (E): CB 29.213 29.213 29.125 0.088 RESID 114 (E): H 8.296 8.296 7.917 0.379 RESID 115 (A): N 120.924 120.924 121.451 -0.527 RESID 115 (A): HA 3.838 3.838 4.028 -0.190 RESID 115 (A): C 178.502 178.502 179.142 -0.640 RESID 115 (A): CA 55.638 55.638 55.113 0.525 RESID 115 (A): CB 18.497 18.497 18.271 0.226 RESID 115 (A): H 7.853 7.853 7.618 0.235 RESID 116 (K): N 116.616 116.616 119.015 -2.399 RESID 116 (K): HA 3.719 3.719 4.042 -0.323 RESID 116 (K): C 178.097 178.097 178.588 -0.491 RESID 116 (K): CA 60.752 60.752 59.507 1.245 RESID 116 (K): CB 32.555 32.555 32.560 -0.005 RESID 116 (K): H 8.091 8.091 7.928 0.163 RESID 117 (K): N 118.990 118.990 117.473 1.517 RESID 117 (K): HA 3.911 3.911 4.071 -0.160 RESID 117 (K): C 179.186 179.186 179.050 0.136 RESID 117 (K): CA 59.571 59.571 59.039 0.532 RESID 117 (K): CB 32.520 32.520 32.080 0.440 RESID 117 (K): H 7.742 7.742 8.170 -0.428 RESID 118 (R): N 117.441 117.441 120.042 -2.601 RESID 118 (R): HA 4.140 4.140 4.099 0.041 RESID 118 (R): C 178.921 178.921 178.437 0.484 RESID 118 (R): CA 57.671 57.671 59.167 -1.496 RESID 118 (R): CB 29.661 29.661 29.748 -0.087 RESID 118 (R): H 8.468 8.468 7.774 0.694 RESID 119 (L): N 120.100 120.100 119.173 0.927 RESID 119 (L): HA 3.960 3.960 3.951 0.009 RESID 119 (L): C 177.554 177.554 178.552 -0.998 RESID 119 (L): CA 57.881 57.881 58.084 -0.203 RESID 119 (L): CB 41.889 41.889 41.555 0.334 RESID 119 (L): H 8.322 8.322 7.734 0.588 RESID 120 (K): N 118.238 118.238 119.330 -1.092 RESID 120 (K): HA 3.822 3.822 3.923 -0.101 RESID 120 (K): C 178.703 178.703 178.897 -0.194 RESID 120 (K): CA 60.346 60.346 59.470 0.876 RESID 120 (K): CB 32.236 32.236 32.219 0.017 RESID 120 (K): H 7.990 7.990 7.644 0.346 RESID 121 (E): HA 4.022 4.022 4.356 -0.334 RESID 121 (E): C 177.769 177.769 179.138 -1.369 RESID 121 (E): CA 58.922 58.922 59.173 -0.251 RESID 121 (E): CB 29.454 29.454 29.678 -0.224 RESID 122 (L): N 119.454 119.454 119.510 -0.056 RESID 122 (L): HA 4.133 4.133 4.052 0.081 RESID 122 (L): C 178.991 178.991 179.484 -0.493 RESID 122 (L): CA 57.326 57.326 57.301 0.025 RESID 122 (L): CB 41.679 41.679 41.832 -0.153 RESID 122 (L): H 7.930 7.930 8.192 -0.262 RESID 123 (L): N 117.862 117.862 118.464 -0.602 RESID 123 (L): HA 4.067 4.067 4.010 0.057 RESID 123 (L): C 179.178 179.178 178.633 0.545 RESID 123 (L): CA 56.920 56.920 57.788 -0.868 RESID 123 (L): CB 41.210 41.210 41.230 -0.020 RESID 123 (L): H 8.095 8.095 8.364 -0.269 RESID 124 (E): N 118.975 118.975 118.658 0.317 RESID 124 (E): HA 4.129 4.129 4.052 0.077 RESID 124 (E): C 177.777 177.777 178.141 -0.364 RESID 124 (E): CA 58.087 58.087 58.758 -0.671 RESID 124 (E): CB 29.540 29.540 29.525 0.015 RESID 124 (E): H 7.930 7.930 7.690 0.240 RESID 125 (K): N 118.933 118.933 116.414 2.519 RESID 125 (K): HA 4.337 4.337 4.341 -0.004 RESID 125 (K): C 178.188 178.188 176.749 1.439 RESID 125 (K): CA 56.980 56.980 56.059 0.921 RESID 125 (K): CB 32.608 32.608 32.827 -0.219 RESID 125 (K): H 7.729 7.729 7.459 0.270 RESID 126 (V): N 117.933 117.933 118.052 -0.119 RESID 126 (V): HA 4.022 4.022 3.626 0.396 RESID 126 (V): C 176.947 176.947 175.844 1.103 RESID 126 (V): CA 63.641 63.641 63.107 0.534 RESID 126 (V): CB 31.859 31.859 29.546 2.313 RESID 126 (V): H 8.044 8.044 7.735 0.309 RESID 127 (G): N 109.813 109.813 112.815 -3.002 RESID 127 (G): C 174.264 174.264 173.534 0.730 RESID 127 (G): CA 45.279 45.279 45.563 -0.284 RESID 127 (G): H 8.279 8.279 8.668 -0.389 RESID 128 (S): N 115.185 115.185 115.460 -0.275 RESID 128 (S): HA 4.462 4.462 4.412 0.050 RESID 128 (S): C 174.775 174.775 174.134 0.641 RESID 128 (S): CA 58.739 58.739 58.642 0.096 RESID 128 (S): CB 63.850 63.850 64.171 -0.321 RESID 128 (S): H 8.048 8.048 7.690 0.358 RESID 129 (L): N 123.060 123.060 123.593 -0.533 RESID 129 (L): HA 4.298 4.298 4.079 0.219 RESID 129 (L): C 177.313 177.313 175.368 1.945 RESID 129 (L): CA 55.158 55.158 55.970 -0.812 RESID 129 (L): CB 41.837 41.837 41.136 0.701 RESID 129 (L): H 8.147 8.147 8.498 -0.351 RESID 130 (E): N 120.088 120.088 116.601 3.487 RESID 130 (E): HA 4.181 4.181 3.917 0.264 RESID 130 (E): C 176.148 176.148 176.426 -0.278 RESID 130 (E): CA 56.726 56.726 57.366 -0.640 RESID 130 (E): CB 30.026 30.026 27.317 2.709 RESID 130 (E): H 8.242 8.242 8.699 -0.457 N HA C CA CB H RESID 3 (T): ----- -0.595 -1.048 1.855 -1.181 ----- RESID 4 (V): 1.261 0.299 -1.535 -1.208 1.224 0.324 RESID 5 (V): 1.727 -0.433 -0.954 0.245 0.178 0.275 RESID 6 (I): -0.082 0.139 -2.288 1.333 2.575 0.799 RESID 7 (V): -0.376 0.012 -1.730 -0.863 0.287 1.027 RESID 8 (V): -2.911 -0.095 0.816 -0.766 -0.619 0.422 RESID 9 (S): -1.663 -0.204 0.717 0.763 -0.173 -0.310 RESID 10 (N): ----- 0.230 1.504 0.431 0.116 ----- RESID 11 (D): 0.814 -0.020 0.166 -0.395 -0.991 0.626 RESID 12 (E): 2.690 -0.238 -0.287 0.084 -0.082 0.336 RESID 13 (R): -0.631 -0.027 0.350 0.035 -1.172 0.729 RESID 14 (I): -1.371 -0.258 0.104 1.233 -0.287 -0.899 RESID 15 (L): -2.380 -0.195 -1.013 0.236 -0.287 -0.097 RESID 16 (E): -2.063 -0.110 0.465 -0.122 -0.081 0.050 RESID 17 (E): -0.821 -0.035 0.730 0.324 0.179 0.264 RESID 18 (L): 0.397 -0.111 -1.339 0.080 -0.545 0.541 RESID 19 (L): 2.536 0.119 0.045 0.963 -0.688 0.403 RESID 20 (E): -0.577 -0.091 -1.422 -0.011 -0.470 -0.117 RESID 21 (V): -1.937 -0.057 0.569 -0.490 -0.208 -0.156 RESID 22 (V): 1.913 -0.290 -0.670 0.330 -0.408 0.493 RESID 23 (L): -0.943 0.124 1.477 -0.755 -0.073 0.223 RESID 24 (K): -0.187 0.026 -0.541 -0.700 0.185 -0.174 RESID 25 (S): -1.367 0.031 0.032 0.354 -0.619 0.010 RESID 26 (D): -0.266 -0.113 -0.832 -0.799 -0.981 0.037 RESID 27 (P): ----- 0.090 0.503 -0.202 -0.423 ----- RESID 28 (N): -0.403 0.147 0.256 -1.245 0.677 0.233 RESID 29 (V): 0.229 -0.267 -0.628 -0.657 0.860 0.014 RESID 30 (K): -2.107 0.165 -1.529 -0.586 -0.944 0.335 RESID 31 (T): -4.762 0.727 0.005 -1.681 2.736 -0.131 RESID 32 (V): -9.040 -0.042 -1.602 -0.607 0.787 -0.199 RESID 33 (R): 3.454 0.222 -1.910 -0.839 -0.830 0.254 RESID 34 (T): 4.134 0.180 -3.054 -1.579 -2.883 -0.103 RESID 35 (D): -4.809 0.196 -0.362 -0.556 1.534 -0.442 RESID 36 (D): -4.561 0.114 -0.121 -0.496 0.273 0.115 RESID 37 (K): 8.937 0.038 -0.754 -0.219 1.967 0.456 RESID 38 (E): -1.474 0.163 1.434 -0.142 -0.756 -0.020 RESID 39 (K): 1.409 -0.059 0.134 -1.323 -1.304 -0.077 RESID 40 (V): -1.495 -0.459 -0.753 1.734 -0.246 0.304 RESID 41 (K): -1.016 -0.114 -0.797 1.405 0.255 0.161 RESID 42 (E): -0.004 -0.263 0.874 0.275 0.384 0.095 RESID 43 (E): -1.125 0.012 0.731 0.195 -0.280 0.618 RESID 44 (I): 1.842 -0.104 -0.587 0.830 -0.563 1.141 RESID 45 (E): 0.920 -0.042 0.184 0.518 0.001 0.205 RESID 46 (K): -1.659 -0.125 -0.091 0.915 0.182 0.283 RESID 47 (A): -0.524 0.019 0.561 -0.087 -0.815 0.476 RESID 48 (R): 1.688 0.057 1.570 0.269 -0.555 0.975 RESID 49 (K): 1.478 -0.097 -0.424 0.516 0.471 0.513 RESID 50 (Q): -3.545 -0.022 -0.327 0.399 0.611 -0.099 RESID 51 (G): 1.942 ----- 0.612 1.242 ----- 0.432 RESID 52 (R): -0.180 -0.043 -0.520 -0.448 1.413 0.132 RESID 53 (P): ----- 0.296 -1.519 -0.095 -1.125 ----- RESID 54 (I): -0.911 0.530 -1.829 -2.241 -0.037 0.045 RESID 55 (V): -1.907 -0.247 -1.064 -0.108 0.123 -0.197 RESID 56 (I): -0.468 -0.397 -1.668 0.747 1.547 1.009 RESID 57 (F): -2.342 -0.196 -0.675 0.123 0.538 0.301 RESID 58 (I): 3.538 -0.061 -1.798 0.328 0.073 0.364 RESID 59 (R): 0.530 -0.011 0.548 -0.145 -1.781 -0.212 RESID 60 (G): -1.546 ----- 0.325 -0.203 ----- -0.819 RESID 61 (A): -1.992 -0.036 -1.870 -0.233 -0.057 -0.097 RESID 62 (Y): ----- 0.537 ----- 4.313 -0.281 ----- RESID 63 (E): ----- -0.149 -1.989 -0.265 0.261 ----- RESID 64 (E): 0.317 1.033 -0.251 1.002 0.212 1.055 RESID 65 (V): -2.797 0.214 -0.673 -0.946 0.235 -0.361 RESID 66 (V): 0.000 -0.403 -0.632 1.005 0.275 -0.014 RESID 67 (R): ----- -0.449 -0.395 0.259 -0.587 ----- RESID 68 (D): -1.917 -0.166 0.413 0.067 0.808 -0.354 RESID 69 (I): -1.014 -0.030 -0.941 -0.899 -0.936 0.526 RESID 70 (V): 0.519 -0.177 -0.591 -0.094 -0.216 0.190 RESID 71 (E): -1.964 0.154 0.553 -0.330 -0.845 0.118 RESID 72 (Y): -0.444 0.095 -0.891 -0.707 -0.243 0.160 RESID 73 (A): 0.346 -0.245 0.019 -0.079 -0.033 0.667 RESID 74 (Q): -2.188 -0.235 2.307 0.734 -0.380 0.439 RESID 75 (K): 4.280 -0.081 -0.108 1.591 -0.310 0.370 RESID 76 (E): -0.068 -0.093 -0.673 -0.576 0.692 -0.178 RESID 77 (G): 0.830 ----- 0.393 0.328 ----- 0.319 RESID 78 (L): 0.562 -0.143 -0.119 -0.168 -2.004 0.165 RESID 79 (R): -1.966 0.068 0.728 0.178 -0.467 0.177 RESID 80 (V): -1.696 0.630 -0.172 -0.715 0.995 -0.100 RESID 81 (L): -0.467 -0.060 -0.066 0.580 -0.447 -0.308 RESID 82 (V): -2.120 0.339 -0.062 -0.242 2.491 0.372 RESID 83 (I): -1.266 0.120 -2.180 -0.657 2.514 1.158 RESID 84 (K): 1.374 -0.324 -1.735 -0.849 -0.672 -0.174 RESID 85 (V): 2.329 0.391 -1.017 -1.656 -1.789 0.363 RESID 86 (A): 1.486 0.434 -2.880 -3.029 1.980 0.264 RESID 87 (Q): 2.328 0.638 -1.519 -3.101 4.120 0.210 RESID 88 (D): ----- 0.072 ----- -0.605 -0.085 ----- RESID 89 (Q): ----- 0.282 ----- -1.701 0.871 ----- RESID 92 (L): 4.368 0.140 ----- -3.166 -0.165 -0.155 RESID 93 (E): ----- ----- ----- ----- 0.605 ----- RESID 94 (R): ----- -0.013 -0.063 -1.264 -0.465 ----- RESID 95 (F): -0.867 0.009 ----- 0.060 -1.336 0.704 RESID 96 (Y): ----- -0.097 0.693 1.617 -0.530 ----- RESID 97 (E): 1.075 0.532 0.383 -0.416 -0.140 -0.332 RESID 98 (Q): 0.282 -0.048 -0.957 -0.009 -0.345 0.198 RESID 99 (L): -1.612 0.326 -0.306 -0.435 0.125 0.228 RESID 100 (K): 0.980 0.299 1.968 0.450 0.171 0.286 RESID 101 (K): 2.498 -0.033 -0.246 0.575 -0.326 0.285 RESID 102 (D): 1.151 0.067 0.388 0.266 -0.632 0.193 RESID 103 (G): 0.045 ----- 0.109 0.237 ----- 0.453 RESID 104 (V): 4.800 -0.206 0.666 1.448 -1.877 0.447 RESID 105 (D): 2.929 -0.226 -1.034 -0.178 -2.158 0.273 RESID 106 (V): 8.049 -0.061 0.581 1.054 -1.004 -0.580 RESID 107 (R): 2.314 0.057 -1.328 -1.350 -1.217 0.294 RESID 108 (V): 0.444 -0.063 -0.638 -1.361 0.400 -0.214 RESID 109 (T): 5.141 0.314 -3.618 -2.609 -1.205 0.458 RESID 110 (D): 1.323 0.733 -0.216 -3.334 1.590 -0.224 RESID 111 (N): -4.323 0.261 -1.776 -1.099 1.643 -0.000 RESID 112 (E): ----- -0.214 -0.672 0.120 0.580 ----- RESID 113 (D): 0.790 0.046 0.663 -0.092 -0.360 0.228 RESID 114 (E): 2.509 0.021 0.083 -0.538 0.088 0.379 RESID 115 (A): -0.527 -0.190 -0.640 0.525 0.226 0.235 RESID 116 (K): -2.399 -0.323 -0.491 1.245 -0.005 0.163 RESID 117 (K): 1.517 -0.160 0.136 0.532 0.440 -0.428 RESID 118 (R): -2.601 0.041 0.484 -1.496 -0.087 0.694 RESID 119 (L): 0.927 0.009 -0.998 -0.203 0.334 0.588 RESID 120 (K): -1.092 -0.101 -0.194 0.876 0.017 0.346 RESID 121 (E): ----- -0.334 -1.369 -0.251 -0.224 ----- RESID 122 (L): -0.056 0.081 -0.493 0.025 -0.153 -0.262 RESID 123 (L): -0.602 0.057 0.545 -0.868 -0.020 -0.269 RESID 124 (E): 0.317 0.077 -0.364 -0.671 0.015 0.240 RESID 125 (K): 2.519 -0.004 1.439 0.921 -0.219 0.270 RESID 126 (V): -0.119 0.396 1.103 0.534 2.313 0.309 RESID 127 (G): -3.002 ----- 0.730 -0.284 ----- -0.389 RESID 128 (S): -0.275 0.050 0.641 0.096 -0.321 0.358 RESID 129 (L): -0.533 0.219 1.945 -0.812 0.701 -0.351 RESID 130 (E): 3.487 0.264 -0.278 -0.640 2.709 -0.457 DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 112 Average Difference: -0.035 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 120 Average Difference: -0.024 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 120 Average Difference: 0.320 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 126 Average Difference: 0.151 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.063 ppm Count: 121 Average Difference: -0.025 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 112 Average Difference: -0.178 +/- 0.388 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.228 0.091 RESID 3 (T): HA 4.820 4.820 4.309 0.511 RESID 3 (T): C 172.374 172.374 174.543 -2.169 RESID 3 (T): CA 62.760 62.760 63.714 -0.954 RESID 3 (T): CB 71.441 71.441 69.663 1.778 RESID 4 (V): N 126.881 126.881 127.740 -0.859 RESID 4 (V): HA 4.568 4.568 4.486 0.082 RESID 4 (V): C 173.116 173.116 174.857 -1.741 RESID 4 (V): CA 60.455 60.455 62.170 -1.715 RESID 4 (V): CB 33.800 33.800 31.741 2.059 RESID 4 (V): H 9.097 9.097 8.723 0.374 RESID 5 (V): N 127.172 127.172 125.152 2.020 RESID 5 (V): HA 4.887 4.887 5.308 -0.421 RESID 5 (V): C 174.091 174.091 175.027 -0.936 RESID 5 (V): CA 60.118 60.118 59.765 0.353 RESID 5 (V): CB 32.935 32.935 33.042 -0.107 RESID 5 (V): H 8.811 8.811 8.716 0.095 RESID 6 (I): N 127.577 127.577 129.205 -1.628 RESID 6 (I): HA 4.620 4.620 4.475 0.145 RESID 6 (I): C 173.328 173.328 175.156 -1.828 RESID 6 (I): CA 59.832 59.832 59.863 -0.031 RESID 6 (I): CB 39.930 39.930 38.476 1.454 RESID 6 (I): H 9.210 9.210 8.521 0.689 RESID 7 (V): N 129.024 129.024 129.130 -0.106 RESID 7 (V): HA 4.805 4.805 4.607 0.198 RESID 7 (V): C 173.561 173.561 175.023 -1.462 RESID 7 (V): CA 60.849 60.849 61.831 -0.982 RESID 7 (V): CB 32.360 32.360 31.407 0.953 RESID 7 (V): H 9.294 9.294 7.992 1.302 RESID 8 (V): N 125.318 125.318 127.784 -2.466 RESID 8 (V): HA 5.396 5.396 5.416 -0.020 RESID 8 (V): C 175.723 175.723 175.048 0.675 RESID 8 (V): CA 59.617 59.617 59.638 -0.021 RESID 8 (V): CB 34.915 34.915 35.365 -0.450 RESID 8 (V): H 8.898 8.898 8.673 0.225 RESID 9 (S): N 116.544 116.544 116.869 -0.325 RESID 9 (S): HA 4.724 4.724 4.941 -0.217 RESID 9 (S): C 174.552 174.552 173.255 1.297 RESID 9 (S): CA 57.419 57.419 56.623 0.796 RESID 9 (S): CB 64.998 64.998 65.657 -0.659 RESID 9 (S): H 7.833 7.833 8.060 -0.227 RESID 10 (N): HA 4.912 4.912 4.734 0.178 RESID 10 (N): C 176.170 176.170 174.707 1.463 RESID 10 (N): CA 54.141 54.141 52.951 1.190 RESID 10 (N): CB 38.626 38.626 38.586 0.040 RESID 11 (D): N 120.164 120.164 118.256 1.908 RESID 11 (D): HA 4.843 4.843 4.834 0.009 RESID 11 (D): C 176.148 176.148 175.242 0.906 RESID 11 (D): CA 52.620 52.620 53.342 -0.722 RESID 11 (D): CB 42.631 42.631 43.611 -0.980 RESID 11 (D): H 8.142 8.142 7.509 0.633 RESID 12 (E): N 127.184 127.184 122.946 4.238 RESID 12 (E): HA 3.853 3.853 4.341 -0.488 RESID 12 (E): C 177.853 177.853 178.566 -0.713 RESID 12 (E): CA 59.547 59.547 59.192 0.355 RESID 12 (E): CB 29.819 29.819 30.010 -0.191 RESID 12 (E): H 9.152 9.152 8.928 0.224 RESID 13 (R): N 119.026 119.026 119.941 -0.915 RESID 13 (R): HA 4.103 4.103 4.162 -0.059 RESID 13 (R): C 179.151 179.151 178.617 0.534 RESID 13 (R): CA 58.943 58.943 58.959 -0.016 RESID 13 (R): CB 28.757 28.757 30.156 -1.399 RESID 13 (R): H 8.389 8.389 8.005 0.384 RESID 14 (I): N 119.238 119.238 120.583 -1.345 RESID 14 (I): HA 3.601 3.601 3.964 -0.363 RESID 14 (I): C 177.905 177.905 177.698 0.207 RESID 14 (I): CA 64.666 64.666 62.021 2.645 RESID 14 (I): CB 36.780 36.780 36.897 -0.117 RESID 14 (I): H 7.254 7.254 7.715 -0.461 RESID 15 (L): N 117.008 117.008 120.263 -3.255 RESID 15 (L): HA 3.921 3.921 4.131 -0.210 RESID 15 (L): C 178.062 178.062 179.369 -1.307 RESID 15 (L): CA 58.411 58.411 58.582 -0.171 RESID 15 (L): CB 41.169 41.169 41.584 -0.415 RESID 15 (L): H 7.412 7.412 7.993 -0.581 RESID 16 (E): N 117.637 117.637 118.983 -1.346 RESID 16 (E): HA 3.701 3.701 3.950 -0.249 RESID 16 (E): C 179.182 179.182 178.718 0.464 RESID 16 (E): CA 59.417 59.417 59.347 0.070 RESID 16 (E): CB 29.459 29.459 29.270 0.188 RESID 16 (E): H 7.981 7.981 8.018 -0.037 RESID 17 (E): N 119.759 119.759 120.815 -1.056 RESID 17 (E): HA 4.016 4.016 4.088 -0.072 RESID 17 (E): C 179.949 179.949 178.934 1.015 RESID 17 (E): CA 59.195 59.195 59.178 0.016 RESID 17 (E): CB 29.540 29.540 29.230 0.310 RESID 17 (E): H 8.248 8.248 8.037 0.211 RESID 18 (L): N 119.764 119.764 119.455 0.309 RESID 18 (L): HA 4.081 4.081 4.240 -0.159 RESID 18 (L): C 177.620 177.620 179.379 -1.759 RESID 18 (L): CA 57.678 57.678 57.627 0.051 RESID 18 (L): CB 41.110 41.110 41.747 -0.637 RESID 18 (L): H 8.486 8.486 8.047 0.439 RESID 19 (L): N 123.102 123.102 121.143 1.959 RESID 19 (L): HA 3.662 3.662 3.585 0.077 RESID 19 (L): C 178.343 178.343 178.338 0.005 RESID 19 (L): CA 59.236 59.236 58.203 1.033 RESID 19 (L): CB 40.651 40.651 41.169 -0.518 RESID 19 (L): H 7.870 7.870 7.861 0.009 RESID 20 (E): N 117.884 117.884 118.611 -0.727 RESID 20 (E): HA 3.904 3.904 3.944 -0.040 RESID 20 (E): C 177.707 177.707 179.079 -1.372 RESID 20 (E): CA 59.392 59.392 59.361 0.031 RESID 20 (E): CB 28.977 28.977 29.469 -0.492 RESID 20 (E): H 7.497 7.497 7.994 -0.497 RESID 21 (V): N 117.709 117.709 120.085 -2.376 RESID 21 (V): HA 3.624 3.624 3.784 -0.160 RESID 21 (V): C 178.523 178.523 178.243 0.280 RESID 21 (V): CA 66.197 66.197 66.265 -0.068 RESID 21 (V): CB 31.147 31.147 31.124 0.023 RESID 21 (V): H 7.514 7.514 7.637 -0.123 RESID 22 (V): N 121.233 121.233 119.340 1.893 RESID 22 (V): HA 3.446 3.446 3.625 -0.179 RESID 22 (V): C 176.868 176.868 178.151 -1.283 RESID 22 (V): CA 67.013 67.013 66.529 0.484 RESID 22 (V): CB 31.314 31.314 31.627 -0.313 RESID 22 (V): H 7.863 7.863 7.433 0.430 RESID 23 (L): N 118.101 118.101 118.209 -0.108 RESID 23 (L): HA 4.065 4.065 4.035 0.030 RESID 23 (L): C 179.701 179.701 178.038 1.663 RESID 23 (L): CA 57.296 57.296 57.558 -0.262 RESID 23 (L): CB 41.704 41.704 41.879 -0.175 RESID 23 (L): H 8.151 8.151 8.212 -0.061 RESID 24 (K): N 114.622 114.622 115.580 -0.958 RESID 24 (K): HA 4.137 4.137 4.096 0.041 RESID 24 (K): C 178.062 178.062 178.321 -0.259 RESID 24 (K): CA 57.368 57.368 58.162 -0.794 RESID 24 (K): CB 32.594 32.594 32.432 0.162 RESID 24 (K): H 7.823 7.823 7.936 -0.113 RESID 25 (S): N 115.474 115.474 116.185 -0.711 RESID 25 (S): HA 4.377 4.377 4.381 -0.004 RESID 25 (S): C 174.520 174.520 174.195 0.325 RESID 25 (S): CA 61.049 61.049 60.551 0.498 RESID 25 (S): CB 63.777 63.777 64.467 -0.690 RESID 25 (S): H 7.798 7.798 7.735 0.063 RESID 26 (D): N 117.424 117.424 119.952 -2.528 RESID 26 (D): HA 4.886 4.886 5.098 -0.212 RESID 26 (D): C 173.521 173.521 174.880 -1.359 RESID 26 (D): CA 52.048 52.048 52.443 -0.395 RESID 26 (D): CB 42.202 42.202 43.392 -1.190 RESID 26 (D): H 7.990 7.990 8.038 -0.048 RESID 27 (P): HA 4.645 4.645 4.375 0.270 RESID 27 (P): C 177.016 177.016 177.306 -0.290 RESID 27 (P): CA 63.601 63.601 64.214 -0.613 RESID 27 (P): CB 32.173 32.173 32.239 -0.066 RESID 28 (N): N 115.839 115.839 116.232 -0.393 RESID 28 (N): HA 4.692 4.692 4.568 0.124 RESID 28 (N): C 175.701 175.701 175.176 0.525 RESID 28 (N): CA 53.472 53.472 54.137 -0.665 RESID 28 (N): CB 39.213 39.213 38.484 0.729 RESID 28 (N): H 8.608 8.608 8.538 0.070 RESID 29 (V): N 120.770 120.770 120.735 0.035 RESID 29 (V): HA 3.815 3.815 3.953 -0.138 RESID 29 (V): C 175.023 175.023 176.256 -1.233 RESID 29 (V): CA 62.552 62.552 62.860 -0.308 RESID 29 (V): CB 32.147 32.147 32.119 0.028 RESID 29 (V): H 7.428 7.428 7.359 0.069 RESID 30 (K): N 127.345 127.345 128.659 -1.314 RESID 30 (K): HA 4.479 4.479 4.238 0.241 RESID 30 (K): C 174.777 174.777 176.267 -1.490 RESID 30 (K): CA 55.204 55.204 55.756 -0.552 RESID 30 (K): CB 31.949 31.949 30.416 1.533 RESID 30 (K): H 8.457 8.457 8.437 0.020 RESID 31 (T): N 113.552 113.552 116.236 -2.684 RESID 31 (T): HA 5.723 5.723 4.461 1.262 RESID 31 (T): C 174.593 174.593 174.183 0.410 RESID 31 (T): CA 59.030 59.030 61.717 -2.687 RESID 31 (T): CB 72.206 72.206 69.164 3.042 RESID 31 (T): H 8.164 8.164 8.189 -0.025 RESID 32 (V): N 119.206 119.206 126.785 -7.579 RESID 32 (V): HA 4.405 4.405 4.392 0.013 RESID 32 (V): C 172.663 172.663 174.580 -1.917 RESID 32 (V): CA 61.072 61.072 61.069 0.003 RESID 32 (V): CB 35.051 35.051 34.507 0.544 RESID 32 (V): H 8.615 8.615 8.945 -0.330 RESID 33 (R): N 130.278 130.278 127.988 2.290 RESID 33 (R): HA 5.331 5.331 5.012 0.319 RESID 33 (R): C 173.836 173.836 175.261 -1.425 RESID 33 (R): CA 54.150 54.150 55.300 -1.150 RESID 33 (R): CB 30.028 30.028 30.965 -0.937 RESID 33 (R): H 8.996 8.996 8.842 0.154 RESID 34 (T): N 121.695 121.695 120.297 1.398 RESID 34 (T): HA 4.483 4.483 4.628 -0.145 RESID 34 (T): C 169.769 169.769 173.402 -3.633 RESID 34 (T): CA 60.814 60.814 62.090 -1.276 RESID 34 (T): CB 67.402 67.402 71.293 -3.891 RESID 34 (T): H 8.126 8.126 7.770 0.356 RESID 35 (D): N 122.198 122.198 122.154 0.044 RESID 35 (D): HA 4.824 4.824 4.577 0.247 RESID 35 (D): C 174.790 174.790 175.239 -0.449 RESID 35 (D): CA 53.386 53.386 53.395 -0.009 RESID 35 (D): CB 41.848 41.848 40.867 0.981 RESID 35 (D): H 7.983 7.983 8.281 -0.298 RESID 36 (D): N 121.091 121.091 120.320 0.771 RESID 36 (D): HA 4.593 4.593 4.398 0.195 RESID 36 (D): C 176.189 176.189 176.877 -0.688 RESID 36 (D): CA 53.055 53.055 55.381 -2.326 RESID 36 (D): CB 42.159 42.159 40.534 1.625 RESID 36 (D): H 8.157 8.157 8.213 -0.056 RESID 37 (K): N 125.839 125.839 115.508 10.331 RESID 37 (K): HA 3.722 3.722 3.686 0.036 RESID 37 (K): C 176.870 176.870 177.559 -0.689 RESID 37 (K): CA 59.404 59.404 59.688 -0.284 RESID 37 (K): CB 32.394 32.394 30.552 1.842 RESID 37 (K): H 8.843 8.843 8.120 0.723 RESID 38 (E): N 118.369 118.369 119.377 -1.008 RESID 38 (E): HA 4.007 4.007 3.850 0.157 RESID 38 (E): C 179.502 179.502 178.009 1.493 RESID 38 (E): CA 58.670 58.670 59.028 -0.358 RESID 38 (E): CB 28.474 28.474 29.257 -0.783 RESID 38 (E): H 8.182 8.182 8.276 -0.094 RESID 39 (K): N 121.722 121.722 119.643 2.079 RESID 39 (K): HA 4.165 4.165 4.055 0.110 RESID 39 (K): C 178.500 178.500 178.390 0.110 RESID 39 (K): CA 57.736 57.736 59.212 -1.476 RESID 39 (K): CB 31.138 31.138 32.359 -1.221 RESID 39 (K): H 7.524 7.524 7.549 -0.025 RESID 40 (V): N 117.199 117.199 119.435 -2.236 RESID 40 (V): HA 3.228 3.228 3.620 -0.392 RESID 40 (V): C 177.362 177.362 178.051 -0.689 RESID 40 (V): CA 67.642 67.642 66.275 1.367 RESID 40 (V): CB 30.903 30.903 31.203 -0.300 RESID 40 (V): H 7.883 7.883 7.490 0.393 RESID 41 (K): N 117.677 117.677 118.202 -0.525 RESID 41 (K): HA 3.442 3.442 3.421 0.020 RESID 41 (K): C 177.686 177.686 178.651 -0.965 RESID 41 (K): CA 60.809 60.809 59.345 1.464 RESID 41 (K): CB 31.615 31.615 31.406 0.209 RESID 41 (K): H 7.567 7.567 7.254 0.313 RESID 42 (E): N 118.369 118.369 119.442 -1.073 RESID 42 (E): HA 4.007 4.007 4.004 0.003 RESID 42 (E): C 179.725 179.725 179.063 0.662 RESID 42 (E): CA 59.069 59.069 59.173 -0.104 RESID 42 (E): CB 29.539 29.539 29.606 -0.067 RESID 42 (E): H 7.634 7.634 7.702 -0.068 RESID 43 (E): N 117.906 117.906 118.028 -0.122 RESID 43 (E): HA 4.183 4.183 4.229 -0.046 RESID 43 (E): C 179.757 179.757 179.167 0.590 RESID 43 (E): CA 58.366 58.366 58.445 -0.079 RESID 43 (E): CB 28.841 28.841 29.217 -0.376 RESID 43 (E): H 8.162 8.162 7.911 0.251 RESID 44 (I): N 122.291 122.291 121.538 0.753 RESID 44 (I): HA 3.612 3.612 3.579 0.033 RESID 44 (I): C 177.101 177.101 177.497 -0.396 RESID 44 (I): CA 66.355 66.355 65.838 0.517 RESID 44 (I): CB 37.460 37.460 37.943 -0.483 RESID 44 (I): H 8.742 8.742 8.068 0.674 RESID 45 (E): N 119.892 119.892 120.358 -0.466 RESID 45 (E): HA 4.058 4.058 3.947 0.111 RESID 45 (E): C 178.991 178.991 178.607 0.384 RESID 45 (E): CA 59.665 59.665 60.099 -0.433 RESID 45 (E): CB 29.161 29.161 29.402 -0.241 RESID 45 (E): H 8.171 8.171 7.973 0.198 RESID 46 (K): N 118.064 118.064 118.475 -0.411 RESID 46 (K): HA 3.982 3.982 4.053 -0.071 RESID 46 (K): C 178.837 178.837 178.861 -0.024 RESID 46 (K): CA 59.741 59.741 59.125 0.616 RESID 46 (K): CB 32.443 32.443 32.149 0.294 RESID 46 (K): H 7.785 7.785 7.439 0.346 RESID 47 (A): N 121.817 121.817 122.176 -0.359 RESID 47 (A): HA 4.031 4.031 4.042 -0.011 RESID 47 (A): C 179.859 179.859 179.164 0.695 RESID 47 (A): CA 55.295 55.295 55.297 -0.002 RESID 47 (A): CB 17.656 17.656 18.659 -1.003 RESID 47 (A): H 8.123 8.123 7.538 0.585 RESID 48 (R): N 119.080 119.080 117.742 1.338 RESID 48 (R): HA 4.089 4.089 4.112 -0.023 RESID 48 (R): C 180.155 180.155 178.660 1.495 RESID 48 (R): CA 59.197 59.197 58.551 0.646 RESID 48 (R): CB 29.510 29.510 29.910 -0.400 RESID 48 (R): H 8.768 8.768 8.194 0.574 RESID 49 (K): N 119.951 119.951 120.171 -0.220 RESID 49 (K): HA 4.039 4.039 4.079 -0.040 RESID 49 (K): C 178.288 178.288 178.431 -0.143 RESID 49 (K): CA 58.837 58.837 58.843 -0.006 RESID 49 (K): CB 32.143 32.143 32.306 -0.163 RESID 49 (K): H 8.037 8.037 7.972 0.065 RESID 50 (Q): N 115.284 115.284 115.461 -0.177 RESID 50 (Q): HA 4.342 4.342 4.305 0.037 RESID 50 (Q): C 176.180 176.180 177.184 -1.004 RESID 50 (Q): CA 55.741 55.741 56.056 -0.315 RESID 50 (Q): CB 29.565 29.565 29.389 0.176 RESID 50 (Q): H 7.740 7.740 7.708 0.032 RESID 51 (G): N 109.725 109.725 108.544 1.181 RESID 51 (G): C 174.552 174.552 173.804 0.748 RESID 51 (G): CA 46.363 46.363 45.195 1.168 RESID 51 (G): H 8.027 8.027 8.012 0.015 RESID 52 (R): N 119.064 119.064 120.793 -1.729 RESID 52 (R): HA 4.897 4.897 4.592 0.305 RESID 52 (R): C 173.123 173.123 174.521 -1.398 RESID 52 (R): CA 52.247 52.247 52.847 -0.600 RESID 52 (R): CB 32.366 32.366 30.598 1.768 RESID 52 (R): H 7.969 7.969 7.826 0.143 RESID 53 (P): HA 4.855 4.855 4.536 0.319 RESID 53 (P): C 174.069 174.069 175.547 -1.478 RESID 53 (P): CA 61.818 61.818 63.296 -1.478 RESID 53 (P): CB 32.060 32.060 32.427 -0.367 RESID 54 (I): N 116.301 116.301 121.347 -5.046 RESID 54 (I): HA 5.238 5.238 4.739 0.499 RESID 54 (I): C 171.709 171.709 174.073 -2.364 RESID 54 (I): CA 57.774 57.774 59.537 -1.763 RESID 54 (I): CB 41.558 41.558 41.145 0.413 RESID 54 (I): H 7.920 7.920 8.222 -0.302 RESID 55 (V): N 126.302 126.302 130.023 -3.721 RESID 55 (V): HA 4.924 4.924 5.154 -0.230 RESID 55 (V): C 173.624 173.624 175.302 -1.678 RESID 55 (V): CA 59.795 59.795 60.539 -0.744 RESID 55 (V): CB 32.828 32.828 33.226 -0.398 RESID 55 (V): H 8.652 8.652 8.709 -0.057 RESID 56 (I): N 127.503 127.503 126.657 0.846 RESID 56 (I): HA 4.664 4.664 4.592 0.072 RESID 56 (I): C 173.479 173.479 174.885 -1.406 RESID 56 (I): CA 59.007 59.007 58.313 0.694 RESID 56 (I): CB 40.285 40.285 37.883 2.402 RESID 56 (I): H 9.124 9.124 8.216 0.908 RESID 57 (F): N 125.302 125.302 128.189 -2.887 RESID 57 (F): HA 5.216 5.216 5.428 -0.212 RESID 57 (F): C 174.536 174.536 175.809 -1.273 RESID 57 (F): CA 56.961 56.961 57.071 -0.110 RESID 57 (F): CB 40.429 40.429 39.807 0.622 RESID 57 (F): H 8.971 8.971 8.923 0.048 RESID 58 (I): N 126.472 126.472 116.629 9.843 RESID 58 (I): HA 4.515 4.515 4.785 -0.270 RESID 58 (I): C 173.391 173.391 174.035 -0.644 RESID 58 (I): CA 59.090 59.090 59.383 -0.293 RESID 58 (I): CB 41.742 41.742 42.075 -0.334 RESID 58 (I): H 9.248 9.248 8.557 0.691 RESID 59 (R): N 124.681 124.681 120.959 3.722 RESID 59 (R): HA 4.929 4.929 5.230 -0.301 RESID 59 (R): C 178.521 178.521 177.944 0.577 RESID 59 (R): CA 55.742 55.742 55.606 0.136 RESID 59 (R): CB 30.918 30.918 32.901 -1.984 RESID 59 (R): H 8.587 8.587 8.894 -0.307 RESID 60 (G): N 108.848 108.848 108.736 0.112 RESID 60 (G): C 174.775 174.775 174.567 0.208 RESID 60 (G): CA 46.967 46.967 47.286 -0.319 RESID 60 (G): H 7.732 7.732 8.415 -0.683 RESID 61 (A): N 120.877 120.877 122.526 -1.649 RESID 61 (A): HA 4.144 4.144 3.940 0.204 RESID 61 (A): C 177.769 177.769 178.844 -1.075 RESID 61 (A): CA 53.449 53.449 53.862 -0.413 RESID 61 (A): CB 18.371 18.371 18.412 -0.041 RESID 61 (A): H 7.852 7.852 7.910 -0.058 RESID 62 (Y): HA 4.800 4.800 4.189 0.611 RESID 62 (Y): CA 63.039 63.039 59.333 3.706 RESID 62 (Y): CB 37.440 37.440 37.024 0.416 RESID 63 (E): HA 3.685 3.685 3.774 -0.089 RESID 63 (E): C 176.251 176.251 178.469 -2.218 RESID 63 (E): CA 59.258 59.258 58.973 0.285 RESID 63 (E): CB 29.412 29.412 28.899 0.513 RESID 64 (E): N 119.209 119.209 119.539 -0.330 RESID 64 (E): HA 3.901 3.901 3.906 -0.005 RESID 64 (E): C 178.251 178.251 179.014 -0.763 RESID 64 (E): CA 59.212 59.212 59.112 0.100 RESID 64 (E): CB 28.645 28.645 29.412 -0.766 RESID 64 (E): H 8.878 8.878 7.533 1.345 RESID 65 (V): N 116.728 116.728 119.299 -2.571 RESID 65 (V): HA 3.982 3.982 3.756 0.226 RESID 65 (V): C 176.915 176.915 177.788 -0.873 RESID 65 (V): CA 64.609 64.609 66.011 -1.402 RESID 65 (V): CB 31.895 31.895 31.604 0.291 RESID 65 (V): H 7.652 7.652 7.663 -0.011 RESID 66 (V): N 119.462 119.462 119.915 -0.453 RESID 66 (V): HA 3.314 3.314 3.668 -0.354 RESID 66 (V): C 177.142 177.142 177.803 -0.661 RESID 66 (V): CA 67.335 67.335 66.820 0.514 RESID 66 (V): CB 31.430 31.430 31.452 -0.022 RESID 66 (V): H 7.896 7.896 7.695 0.201 RESID 67 (R): HA 3.628 3.628 4.044 -0.416 RESID 67 (R): C 177.841 177.841 178.448 -0.607 RESID 67 (R): CA 60.052 60.052 59.183 0.869 RESID 67 (R): CB 29.393 29.393 29.560 -0.167 RESID 68 (D): N 118.316 118.316 119.703 -1.387 RESID 68 (D): HA 4.361 4.361 4.553 -0.192 RESID 68 (D): C 178.945 178.945 178.786 0.159 RESID 68 (D): CA 57.311 57.311 57.036 0.275 RESID 68 (D): CB 41.514 41.514 40.629 0.885 RESID 68 (D): H 7.625 7.625 7.913 -0.288 RESID 69 (I): N 119.231 119.231 119.833 -0.602 RESID 69 (I): HA 3.630 3.630 3.810 -0.180 RESID 69 (I): C 177.138 177.138 177.995 -0.857 RESID 69 (I): CA 64.540 64.540 63.151 1.389 RESID 69 (I): CB 37.050 37.050 37.026 0.024 RESID 69 (I): H 8.113 8.113 7.681 0.432 RESID 70 (V): N 120.164 120.164 120.823 -0.659 RESID 70 (V): HA 3.417 3.417 3.577 -0.160 RESID 70 (V): C 177.079 177.079 177.613 -0.534 RESID 70 (V): CA 67.274 67.274 67.433 -0.159 RESID 70 (V): CB 31.258 31.258 31.441 -0.183 RESID 70 (V): H 8.478 8.478 8.438 0.040 RESID 71 (E): N 118.293 118.293 120.103 -1.810 RESID 71 (E): HA 4.054 4.054 3.929 0.125 RESID 71 (E): C 179.009 179.009 178.630 0.379 RESID 71 (E): CA 59.416 59.416 59.592 -0.176 RESID 71 (E): CB 28.822 28.822 29.575 -0.753 RESID 71 (E): H 8.152 8.152 8.014 0.138 RESID 72 (Y): N 120.091 120.091 120.209 -0.118 RESID 72 (Y): HA 4.162 4.162 4.148 0.014 RESID 72 (Y): C 176.404 176.404 177.083 -0.679 RESID 72 (Y): CA 61.132 61.132 61.473 -0.341 RESID 72 (Y): CB 38.137 38.137 38.542 -0.405 RESID 72 (Y): H 7.959 7.959 7.663 0.296 RESID 73 (A): N 120.133 120.133 119.994 0.139 RESID 73 (A): HA 3.630 3.630 3.876 -0.246 RESID 73 (A): C 179.182 179.182 179.727 -0.545 RESID 73 (A): CA 55.112 55.112 54.875 0.237 RESID 73 (A): CB 18.191 18.191 18.104 0.087 RESID 73 (A): H 8.604 8.604 8.082 0.522 RESID 74 (Q): N 115.553 115.553 116.838 -1.285 RESID 74 (Q): HA 4.138 4.138 3.975 0.163 RESID 74 (Q): C 180.595 180.595 178.023 2.572 RESID 74 (Q): CA 59.095 59.095 58.569 0.526 RESID 74 (Q): CB 28.575 28.575 28.944 -0.369 RESID 74 (Q): H 8.619 8.619 8.421 0.198 RESID 75 (K): N 122.396 122.396 116.553 5.843 RESID 75 (K): HA 4.028 4.028 4.136 -0.108 RESID 75 (K): C 178.521 178.521 178.450 0.071 RESID 75 (K): CA 59.058 59.058 57.844 1.214 RESID 75 (K): CB 31.599 31.599 31.544 0.055 RESID 75 (K): H 8.123 8.123 7.511 0.612 RESID 76 (E): N 116.294 116.294 117.818 -1.524 RESID 76 (E): HA 4.099 4.099 4.110 -0.011 RESID 76 (E): C 175.957 175.957 177.109 -1.152 RESID 76 (E): CA 55.605 55.605 56.858 -1.253 RESID 76 (E): CB 29.824 29.824 29.698 0.126 RESID 76 (E): H 7.450 7.450 7.508 -0.058 RESID 77 (G): N 107.446 107.446 106.476 0.970 RESID 77 (G): C 174.520 174.520 174.682 -0.162 RESID 77 (G): CA 45.807 45.807 45.275 0.532 RESID 77 (G): H 7.763 7.763 7.559 0.204 RESID 78 (L): N 120.179 120.179 119.811 0.368 RESID 78 (L): HA 4.388 4.388 4.403 -0.015 RESID 78 (L): C 175.914 175.914 176.708 -0.794 RESID 78 (L): CA 53.472 53.472 53.876 -0.404 RESID 78 (L): CB 41.889 41.889 42.699 -0.810 RESID 78 (L): H 7.930 7.930 7.843 0.087 RESID 79 (R): N 122.207 122.207 122.343 -0.136 RESID 79 (R): HA 4.397 4.397 4.372 0.025 RESID 79 (R): C 174.960 174.960 174.667 0.293 RESID 79 (R): CA 55.648 55.648 55.373 0.275 RESID 79 (R): CB 30.476 30.476 30.759 -0.283 RESID 79 (R): H 8.241 8.241 8.471 -0.230 RESID 80 (V): N 123.333 123.333 123.976 -0.643 RESID 80 (V): HA 5.295 5.295 4.972 0.323 RESID 80 (V): C 174.048 174.048 174.178 -0.130 RESID 80 (V): CA 60.041 60.041 60.694 -0.653 RESID 80 (V): CB 34.305 34.305 33.984 0.321 RESID 80 (V): H 8.359 8.359 8.455 -0.096 RESID 81 (L): N 128.719 128.719 128.053 0.666 RESID 81 (L): HA 5.104 5.104 5.233 -0.129 RESID 81 (L): C 174.484 174.484 174.889 -0.405 RESID 81 (L): CA 54.120 54.120 53.934 0.186 RESID 81 (L): CB 44.955 44.955 45.472 -0.517 RESID 81 (L): H 8.650 8.650 9.006 -0.356 RESID 82 (V): N 122.487 122.487 127.758 -5.271 RESID 82 (V): HA 5.097 5.097 4.287 0.810 RESID 82 (V): C 174.525 174.525 175.145 -0.620 RESID 82 (V): CA 60.285 60.285 62.010 -1.725 RESID 82 (V): CB 34.789 34.789 32.288 2.501 RESID 82 (V): H 8.781 8.781 8.194 0.587 RESID 83 (I): N 128.082 128.082 130.851 -2.769 RESID 83 (I): HA 4.930 4.930 5.056 -0.126 RESID 83 (I): C 172.925 172.925 174.916 -1.991 RESID 83 (I): CA 59.941 59.941 60.314 -0.373 RESID 83 (I): CB 40.186 40.186 38.261 1.925 RESID 83 (I): H 9.527 9.527 8.796 0.731 RESID 84 (K): N 128.493 128.493 127.330 1.163 RESID 84 (K): HA 5.048 5.048 5.267 -0.219 RESID 84 (K): C 174.027 174.027 175.099 -1.072 RESID 84 (K): CA 53.253 53.253 53.400 -0.147 RESID 84 (K): CB 34.652 34.652 36.012 -1.360 RESID 84 (K): H 8.721 8.721 8.381 0.340 RESID 85 (V): N 126.729 126.729 124.424 2.305 RESID 85 (V): HA 4.736 4.736 4.170 0.566 RESID 85 (V): C 175.935 175.935 176.772 -0.837 RESID 85 (V): CA 60.200 60.200 61.747 -1.547 RESID 85 (V): CB 30.847 30.847 30.603 0.244 RESID 85 (V): H 8.643 8.643 8.093 0.550 RESID 86 (A): N 132.930 132.930 132.218 0.712 RESID 86 (A): HA 4.430 4.430 3.987 0.443 RESID 86 (A): C 175.635 175.635 178.659 -3.024 RESID 86 (A): CA 51.504 51.504 54.206 -2.702 RESID 86 (A): CB 20.821 20.821 19.034 1.787 RESID 86 (A): H 8.835 8.835 8.810 0.025 RESID 87 (Q): N 118.719 118.719 116.438 2.281 RESID 87 (Q): HA 4.469 4.469 3.949 0.520 RESID 87 (Q): C 175.949 175.949 175.865 0.084 RESID 87 (Q): CA 55.260 55.260 58.228 -2.968 RESID 87 (Q): CB 30.432 30.432 27.635 2.797 RESID 87 (Q): H 8.570 8.570 8.134 0.436 RESID 88 (D): HA 4.480 4.480 4.678 -0.198 RESID 88 (D): CA 55.454 55.454 54.284 1.170 RESID 88 (D): CB 41.204 41.204 41.419 -0.215 RESID 89 (Q): HA 4.047 4.047 4.648 -0.601 RESID 89 (Q): CA 56.687 56.687 54.700 1.987 RESID 89 (Q): CB 27.850 27.850 30.914 -3.064 RESID 92 (L): N 125.291 125.291 120.100 5.191 RESID 92 (L): HA 4.201 4.201 4.053 0.148 RESID 92 (L): CA 55.057 55.057 57.934 -2.877 RESID 92 (L): CB 42.046 42.046 41.693 0.353 RESID 92 (L): H 8.277 8.277 7.945 0.332 RESID 93 (E): CB 29.756 29.756 29.184 0.572 RESID 94 (R): HA 4.049 4.049 4.197 -0.148 RESID 94 (R): C 178.544 178.544 178.215 0.329 RESID 94 (R): CA 58.607 58.607 58.836 -0.229 RESID 94 (R): CB 29.614 29.614 29.700 -0.086 RESID 95 (F): N 117.407 117.407 122.009 -4.602 RESID 95 (F): HA 4.375 4.375 4.235 0.140 RESID 95 (F): CA 60.231 60.231 61.157 -0.926 RESID 95 (F): CB 37.942 37.942 39.447 -1.505 RESID 95 (F): H 8.419 8.419 7.587 0.832 RESID 96 (Y): HA 3.808 3.808 3.965 -0.157 RESID 96 (Y): C 177.728 177.728 177.489 0.239 RESID 96 (Y): CA 63.156 63.156 61.603 1.553 RESID 96 (Y): CB 37.700 37.700 38.500 -0.800 RESID 97 (E): N 119.054 119.054 117.470 1.584 RESID 97 (E): HA 4.063 4.063 3.730 0.333 RESID 97 (E): C 179.071 179.071 178.792 0.279 RESID 97 (E): CA 58.760 58.760 58.917 -0.158 RESID 97 (E): CB 29.172 29.172 29.417 -0.245 RESID 97 (E): H 7.858 7.858 7.968 -0.110 RESID 98 (Q): N 119.385 119.385 119.794 -0.409 RESID 98 (Q): HA 3.901 3.901 3.983 -0.082 RESID 98 (Q): C 177.599 177.599 178.392 -0.793 RESID 98 (Q): CA 58.311 58.311 58.293 0.018 RESID 98 (Q): CB 27.766 27.766 27.990 -0.224 RESID 98 (Q): H 7.747 7.747 7.452 0.295 RESID 99 (L): N 118.348 118.348 118.240 0.108 RESID 99 (L): HA 4.019 4.019 3.982 0.037 RESID 99 (L): C 178.669 178.669 178.694 -0.025 RESID 99 (L): CA 57.430 57.430 57.554 -0.124 RESID 99 (L): CB 41.503 41.503 41.159 0.344 RESID 99 (L): H 7.891 7.891 7.363 0.528 RESID 100 (K): N 118.332 118.332 117.380 0.952 RESID 100 (K): HA 4.509 4.509 3.938 0.571 RESID 100 (K): C 180.846 180.846 178.834 2.012 RESID 100 (K): CA 59.088 59.088 58.591 0.497 RESID 100 (K): CB 32.269 32.269 31.628 0.641 RESID 100 (K): H 7.560 7.560 7.548 0.012 RESID 101 (K): N 121.944 121.944 119.365 2.579 RESID 101 (K): HA 4.072 4.072 4.049 0.023 RESID 101 (K): C 177.707 177.707 178.385 -0.678 RESID 101 (K): CA 58.871 58.871 58.574 0.297 RESID 101 (K): CB 32.095 32.095 32.113 -0.018 RESID 101 (K): H 7.959 7.959 7.309 0.650 RESID 102 (D): N 118.788 118.788 116.623 2.165 RESID 102 (D): HA 4.694 4.694 4.483 0.211 RESID 102 (D): C 176.359 176.359 177.390 -1.031 RESID 102 (D): CA 54.579 54.579 55.306 -0.727 RESID 102 (D): CB 40.574 40.574 41.352 -0.778 RESID 102 (D): H 7.893 7.893 7.530 0.363 RESID 103 (G): N 107.024 107.024 107.279 -0.255 RESID 103 (G): C 174.328 174.328 174.498 -0.170 RESID 103 (G): CA 45.345 45.345 45.055 0.290 RESID 103 (G): H 7.866 7.866 7.657 0.209 RESID 104 (V): N 123.060 123.060 121.333 1.727 RESID 104 (V): HA 3.973 3.973 3.936 0.037 RESID 104 (V): C 175.023 175.023 175.587 -0.564 RESID 104 (V): CA 61.878 61.878 62.608 -0.730 RESID 104 (V): CB 32.088 32.088 32.041 0.047 RESID 104 (V): H 7.955 7.955 7.818 0.137 RESID 105 (D): N 127.987 127.987 128.429 -0.442 RESID 105 (D): HA 4.575 4.575 4.735 -0.160 RESID 105 (D): C 173.624 173.624 175.176 -1.552 RESID 105 (D): CA 54.087 54.087 55.191 -1.104 RESID 105 (D): CB 40.660 40.660 41.905 -1.245 RESID 105 (D): H 8.399 8.399 8.391 0.008 RESID 106 (V): N 125.798 125.798 117.236 8.562 RESID 106 (V): HA 4.815 4.815 4.548 0.267 RESID 106 (V): C 174.902 174.902 175.002 -0.100 RESID 106 (V): CA 60.194 60.194 59.981 0.213 RESID 106 (V): CB 34.179 34.179 34.760 -0.581 RESID 106 (V): H 7.550 7.550 8.231 -0.681 RESID 107 (R): N 128.099 128.099 126.473 1.626 RESID 107 (R): HA 4.876 4.876 4.684 0.192 RESID 107 (R): C 173.815 173.815 175.261 -1.446 RESID 107 (R): CA 53.386 53.386 53.751 -0.365 RESID 107 (R): CB 31.195 31.195 30.120 1.075 RESID 107 (R): H 9.132 9.132 8.302 0.830 RESID 108 (V): N 123.979 123.979 122.580 1.399 RESID 108 (V): HA 4.942 4.942 4.807 0.135 RESID 108 (V): C 175.854 175.854 176.881 -1.027 RESID 108 (V): CA 60.017 60.017 61.260 -1.243 RESID 108 (V): CB 32.844 32.844 32.292 0.552 RESID 108 (V): H 8.561 8.561 8.549 0.012 RESID 109 (T): N 120.144 120.144 118.284 1.860 RESID 109 (T): HA 4.815 4.815 4.473 0.342 RESID 109 (T): C 171.867 171.867 175.474 -3.607 RESID 109 (T): CA 59.613 59.613 61.837 -2.224 RESID 109 (T): CB 69.720 69.720 70.156 -0.436 RESID 109 (T): H 8.803 8.803 8.305 0.498 RESID 110 (D): N 123.212 123.212 119.293 3.919 RESID 110 (D): HA 4.969 4.969 4.132 0.837 RESID 110 (D): C 175.739 175.739 175.569 0.170 RESID 110 (D): CA 53.243 53.243 57.546 -4.303 RESID 110 (D): CB 41.351 41.351 39.234 2.117 RESID 110 (D): H 8.363 8.363 8.482 -0.119 RESID 111 (N): N 116.298 116.298 121.397 -5.099 RESID 111 (N): HA 4.876 4.876 5.128 -0.252 RESID 111 (N): C 174.756 174.756 176.883 -2.127 RESID 111 (N): CA 52.132 52.132 52.695 -0.563 RESID 111 (N): CB 40.765 40.765 39.885 0.880 RESID 111 (N): H 8.085 8.085 7.995 0.090 RESID 112 (E): HA 3.848 3.848 3.940 -0.092 RESID 112 (E): C 177.016 177.016 178.087 -1.071 RESID 112 (E): CA 59.480 59.480 59.534 -0.054 RESID 112 (E): CB 29.674 29.674 29.431 0.243 RESID 113 (D): N 121.033 121.033 119.646 1.387 RESID 113 (D): HA 4.413 4.413 4.344 0.069 RESID 113 (D): C 178.988 178.988 178.065 0.923 RESID 113 (D): CA 57.855 57.855 57.333 0.522 RESID 113 (D): CB 40.502 40.502 40.757 -0.255 RESID 113 (D): H 8.219 8.219 8.431 -0.212 RESID 114 (E): N 121.280 121.280 120.105 1.175 RESID 114 (E): HA 4.065 4.065 4.120 -0.055 RESID 114 (E): C 178.776 178.776 177.824 0.952 RESID 114 (E): CA 58.714 58.714 58.975 -0.261 RESID 114 (E): CB 29.213 29.213 29.222 -0.009 RESID 114 (E): H 8.296 8.296 8.117 0.179 RESID 115 (A): N 120.924 120.924 121.833 -0.909 RESID 115 (A): HA 3.838 3.838 4.038 -0.200 RESID 115 (A): C 178.502 178.502 179.317 -0.815 RESID 115 (A): CA 55.638 55.638 55.157 0.481 RESID 115 (A): CB 18.497 18.497 18.152 0.345 RESID 115 (A): H 7.853 7.853 7.600 0.253 RESID 116 (K): N 116.616 116.616 117.852 -1.236 RESID 116 (K): HA 3.719 3.719 3.896 -0.177 RESID 116 (K): C 178.097 178.097 178.525 -0.428 RESID 116 (K): CA 60.752 60.752 59.986 0.766 RESID 116 (K): CB 32.555 32.555 32.223 0.332 RESID 116 (K): H 8.091 8.091 7.746 0.345 RESID 117 (K): N 118.990 118.990 118.055 0.935 RESID 117 (K): HA 3.911 3.911 4.084 -0.173 RESID 117 (K): C 179.186 179.186 179.618 -0.432 RESID 117 (K): CA 59.571 59.571 59.217 0.354 RESID 117 (K): CB 32.520 32.520 32.316 0.204 RESID 117 (K): H 7.742 7.742 7.524 0.218 RESID 118 (R): N 117.441 117.441 119.802 -2.361 RESID 118 (R): HA 4.140 4.140 4.442 -0.302 RESID 118 (R): C 178.921 178.921 178.990 -0.069 RESID 118 (R): CA 57.671 57.671 57.963 -0.292 RESID 118 (R): CB 29.661 29.661 29.585 0.076 RESID 118 (R): H 8.468 8.468 7.508 0.960 RESID 119 (L): N 120.100 120.100 120.703 -0.603 RESID 119 (L): HA 3.960 3.960 3.893 0.067 RESID 119 (L): C 177.554 177.554 178.563 -1.009 RESID 119 (L): CA 57.881 57.881 58.264 -0.383 RESID 119 (L): CB 41.889 41.889 41.458 0.431 RESID 119 (L): H 8.322 8.322 8.190 0.132 RESID 120 (K): N 118.238 118.238 119.340 -1.102 RESID 120 (K): HA 3.822 3.822 3.898 -0.076 RESID 120 (K): C 178.703 178.703 178.903 -0.200 RESID 120 (K): CA 60.346 60.346 59.950 0.397 RESID 120 (K): CB 32.236 32.236 32.286 -0.050 RESID 120 (K): H 7.990 7.990 7.625 0.364 RESID 121 (E): HA 4.022 4.022 4.287 -0.265 RESID 121 (E): C 177.769 177.769 179.398 -1.629 RESID 121 (E): CA 58.922 58.922 59.045 -0.123 RESID 121 (E): CB 29.454 29.454 29.519 -0.065 RESID 122 (L): N 119.454 119.454 119.685 -0.231 RESID 122 (L): HA 4.133 4.133 4.072 0.061 RESID 122 (L): C 178.991 178.991 178.903 0.088 RESID 122 (L): CA 57.326 57.326 57.579 -0.253 RESID 122 (L): CB 41.679 41.679 41.799 -0.120 RESID 122 (L): H 7.930 7.930 7.737 0.193 RESID 123 (L): N 117.862 117.862 118.462 -0.600 RESID 123 (L): HA 4.067 4.067 4.125 -0.058 RESID 123 (L): C 179.178 179.178 178.545 0.633 RESID 123 (L): CA 56.920 56.920 57.402 -0.482 RESID 123 (L): CB 41.210 41.210 41.772 -0.562 RESID 123 (L): H 8.095 8.095 7.786 0.309 RESID 124 (E): N 118.975 118.975 116.958 2.017 RESID 124 (E): HA 4.129 4.129 4.162 -0.033 RESID 124 (E): C 177.777 177.777 177.223 0.554 RESID 124 (E): CA 58.087 58.087 58.224 -0.136 RESID 124 (E): CB 29.540 29.540 29.958 -0.418 RESID 124 (E): H 7.930 7.930 7.941 -0.011 RESID 125 (K): N 118.933 118.933 118.664 0.269 RESID 125 (K): HA 4.337 4.337 4.462 -0.125 RESID 125 (K): C 178.188 178.188 175.848 2.340 RESID 125 (K): CA 56.980 56.980 55.178 1.802 RESID 125 (K): CB 32.608 32.608 34.120 -1.512 RESID 125 (K): H 7.729 7.729 7.588 0.141 RESID 126 (V): N 117.933 117.933 118.768 -0.835 RESID 126 (V): HA 4.022 4.022 4.173 -0.151 RESID 126 (V): C 176.947 176.947 175.977 0.970 RESID 126 (V): CA 63.641 63.641 61.623 2.018 RESID 126 (V): CB 31.859 31.859 30.517 1.342 RESID 126 (V): H 8.044 8.044 8.186 -0.142 RESID 127 (G): N 109.813 109.813 109.792 0.021 RESID 127 (G): C 174.264 174.264 173.814 0.450 RESID 127 (G): CA 45.279 45.279 46.587 -1.308 RESID 127 (G): H 8.279 8.279 8.369 -0.090 RESID 128 (S): N 115.185 115.185 114.811 0.374 RESID 128 (S): HA 4.462 4.462 4.443 0.019 RESID 128 (S): C 174.775 174.775 173.865 0.910 RESID 128 (S): CA 58.739 58.739 57.770 0.969 RESID 128 (S): CB 63.850 63.850 64.077 -0.227 RESID 128 (S): H 8.048 8.048 8.054 -0.006 RESID 129 (L): N 123.060 123.060 118.642 4.418 RESID 129 (L): HA 4.298 4.298 4.053 0.245 RESID 129 (L): C 177.313 177.313 175.150 2.163 RESID 129 (L): CA 55.158 55.158 55.737 -0.579 RESID 129 (L): CB 41.837 41.837 42.605 -0.767 RESID 129 (L): H 8.147 8.147 8.106 0.041 RESID 130 (E): N 120.088 120.088 120.058 0.030 RESID 130 (E): HA 4.181 4.181 4.501 -0.320 RESID 130 (E): C 176.148 176.148 176.741 -0.593 RESID 130 (E): CA 56.726 56.726 55.738 0.988 RESID 130 (E): CB 30.026 30.026 30.324 -0.298 RESID 130 (E): H 8.242 8.242 8.307 -0.065 N HA C CA CB H RESID 3 (T): ----- 0.511 -2.169 -0.954 1.778 ----- RESID 4 (V): -0.859 0.082 -1.741 -1.715 2.059 0.374 RESID 5 (V): 2.020 -0.421 -0.936 0.353 -0.107 0.095 RESID 6 (I): -1.628 0.145 -1.828 -0.031 1.454 0.689 RESID 7 (V): -0.106 0.198 -1.462 -0.982 0.953 1.302 RESID 8 (V): -2.466 -0.020 0.675 -0.021 -0.450 0.225 RESID 9 (S): -0.325 -0.217 1.297 0.796 -0.659 -0.227 RESID 10 (N): ----- 0.178 1.463 1.190 0.040 ----- RESID 11 (D): 1.908 0.009 0.906 -0.722 -0.980 0.633 RESID 12 (E): 4.238 -0.488 -0.713 0.355 -0.191 0.224 RESID 13 (R): -0.915 -0.059 0.534 -0.016 -1.399 0.384 RESID 14 (I): -1.345 -0.363 0.207 2.645 -0.117 -0.461 RESID 15 (L): -3.255 -0.210 -1.307 -0.171 -0.415 -0.581 RESID 16 (E): -1.346 -0.249 0.464 0.070 0.188 -0.037 RESID 17 (E): -1.056 -0.072 1.015 0.016 0.310 0.211 RESID 18 (L): 0.309 -0.159 -1.759 0.051 -0.637 0.439 RESID 19 (L): 1.959 0.077 0.005 1.033 -0.518 0.009 RESID 20 (E): -0.727 -0.040 -1.372 0.031 -0.492 -0.497 RESID 21 (V): -2.376 -0.160 0.280 -0.068 0.023 -0.123 RESID 22 (V): 1.893 -0.179 -1.283 0.484 -0.313 0.430 RESID 23 (L): -0.108 0.030 1.663 -0.262 -0.175 -0.061 RESID 24 (K): -0.958 0.041 -0.259 -0.794 0.162 -0.113 RESID 25 (S): -0.711 -0.004 0.325 0.498 -0.690 0.063 RESID 26 (D): -2.528 -0.212 -1.359 -0.395 -1.190 -0.048 RESID 27 (P): ----- 0.270 -0.290 -0.613 -0.066 ----- RESID 28 (N): -0.393 0.124 0.525 -0.665 0.729 0.070 RESID 29 (V): 0.035 -0.138 -1.233 -0.308 0.028 0.069 RESID 30 (K): -1.314 0.241 -1.490 -0.552 1.533 0.020 RESID 31 (T): -2.684 1.262 0.410 -2.687 3.042 -0.025 RESID 32 (V): -7.579 0.013 -1.917 0.003 0.544 -0.330 RESID 33 (R): 2.290 0.319 -1.425 -1.150 -0.937 0.154 RESID 34 (T): 1.398 -0.145 -3.633 -1.276 -3.891 0.356 RESID 35 (D): 0.044 0.247 -0.449 -0.009 0.981 -0.298 RESID 36 (D): 0.771 0.195 -0.688 -2.326 1.625 -0.056 RESID 37 (K): 10.331 0.036 -0.689 -0.284 1.842 0.723 RESID 38 (E): -1.008 0.157 1.493 -0.358 -0.783 -0.094 RESID 39 (K): 2.079 0.110 0.110 -1.476 -1.221 -0.025 RESID 40 (V): -2.236 -0.392 -0.689 1.367 -0.300 0.393 RESID 41 (K): -0.525 0.020 -0.965 1.464 0.209 0.313 RESID 42 (E): -1.073 0.003 0.662 -0.104 -0.067 -0.068 RESID 43 (E): -0.122 -0.046 0.590 -0.079 -0.376 0.251 RESID 44 (I): 0.753 0.033 -0.396 0.517 -0.483 0.674 RESID 45 (E): -0.466 0.111 0.384 -0.433 -0.241 0.198 RESID 46 (K): -0.411 -0.071 -0.024 0.616 0.294 0.346 RESID 47 (A): -0.359 -0.011 0.695 -0.002 -1.003 0.585 RESID 48 (R): 1.338 -0.023 1.495 0.646 -0.400 0.574 RESID 49 (K): -0.220 -0.040 -0.143 -0.006 -0.163 0.065 RESID 50 (Q): -0.177 0.037 -1.004 -0.315 0.176 0.032 RESID 51 (G): 1.181 ----- 0.748 1.168 ----- 0.015 RESID 52 (R): -1.729 0.305 -1.398 -0.600 1.768 0.143 RESID 53 (P): ----- 0.319 -1.478 -1.478 -0.367 ----- RESID 54 (I): -5.046 0.499 -2.364 -1.763 0.413 -0.302 RESID 55 (V): -3.721 -0.230 -1.678 -0.744 -0.398 -0.057 RESID 56 (I): 0.846 0.072 -1.406 0.694 2.402 0.908 RESID 57 (F): -2.887 -0.212 -1.273 -0.110 0.622 0.048 RESID 58 (I): 9.843 -0.270 -0.644 -0.293 -0.334 0.691 RESID 59 (R): 3.722 -0.301 0.577 0.136 -1.984 -0.307 RESID 60 (G): 0.112 ----- 0.208 -0.319 ----- -0.683 RESID 61 (A): -1.649 0.204 -1.075 -0.413 -0.041 -0.058 RESID 62 (Y): ----- 0.611 ----- 3.706 0.416 ----- RESID 63 (E): ----- -0.089 -2.218 0.285 0.513 ----- RESID 64 (E): -0.330 -0.005 -0.763 0.100 -0.766 1.345 RESID 65 (V): -2.571 0.226 -0.873 -1.402 0.291 -0.011 RESID 66 (V): -0.453 -0.354 -0.661 0.514 -0.022 0.201 RESID 67 (R): ----- -0.416 -0.607 0.869 -0.167 ----- RESID 68 (D): -1.387 -0.192 0.159 0.275 0.885 -0.288 RESID 69 (I): -0.602 -0.180 -0.857 1.389 0.024 0.432 RESID 70 (V): -0.659 -0.160 -0.534 -0.159 -0.183 0.040 RESID 71 (E): -1.810 0.125 0.379 -0.176 -0.753 0.138 RESID 72 (Y): -0.118 0.014 -0.679 -0.341 -0.405 0.296 RESID 73 (A): 0.139 -0.246 -0.545 0.237 0.087 0.522 RESID 74 (Q): -1.285 0.163 2.572 0.526 -0.369 0.198 RESID 75 (K): 5.843 -0.108 0.071 1.214 0.055 0.612 RESID 76 (E): -1.524 -0.011 -1.152 -1.253 0.126 -0.058 RESID 77 (G): 0.970 ----- -0.162 0.532 ----- 0.204 RESID 78 (L): 0.368 -0.015 -0.794 -0.404 -0.810 0.087 RESID 79 (R): -0.136 0.025 0.293 0.275 -0.283 -0.230 RESID 80 (V): -0.643 0.323 -0.130 -0.653 0.321 -0.096 RESID 81 (L): 0.666 -0.129 -0.405 0.186 -0.517 -0.356 RESID 82 (V): -5.271 0.810 -0.620 -1.725 2.501 0.587 RESID 83 (I): -2.769 -0.126 -1.991 -0.373 1.925 0.731 RESID 84 (K): 1.163 -0.219 -1.072 -0.147 -1.360 0.340 RESID 85 (V): 2.305 0.566 -0.837 -1.547 0.244 0.550 RESID 86 (A): 0.712 0.443 -3.024 -2.702 1.787 0.025 RESID 87 (Q): 2.281 0.520 0.084 -2.968 2.797 0.436 RESID 88 (D): ----- -0.198 ----- 1.170 -0.215 ----- RESID 89 (Q): ----- -0.601 ----- 1.987 -3.064 ----- RESID 92 (L): 5.191 0.148 ----- -2.877 0.353 0.332 RESID 93 (E): ----- ----- ----- ----- 0.572 ----- RESID 94 (R): ----- -0.148 0.329 -0.229 -0.086 ----- RESID 95 (F): -4.602 0.140 ----- -0.926 -1.505 0.832 RESID 96 (Y): ----- -0.157 0.239 1.553 -0.800 ----- RESID 97 (E): 1.584 0.333 0.279 -0.158 -0.245 -0.110 RESID 98 (Q): -0.409 -0.082 -0.793 0.018 -0.224 0.295 RESID 99 (L): 0.108 0.037 -0.025 -0.124 0.344 0.528 RESID 100 (K): 0.952 0.571 2.012 0.497 0.641 0.012 RESID 101 (K): 2.579 0.023 -0.678 0.297 -0.018 0.650 RESID 102 (D): 2.165 0.211 -1.031 -0.727 -0.778 0.363 RESID 103 (G): -0.255 ----- -0.170 0.290 ----- 0.209 RESID 104 (V): 1.727 0.037 -0.564 -0.730 0.047 0.137 RESID 105 (D): -0.442 -0.160 -1.552 -1.104 -1.245 0.008 RESID 106 (V): 8.562 0.267 -0.100 0.213 -0.581 -0.681 RESID 107 (R): 1.626 0.192 -1.446 -0.365 1.075 0.830 RESID 108 (V): 1.399 0.135 -1.027 -1.243 0.552 0.012 RESID 109 (T): 1.860 0.342 -3.607 -2.224 -0.436 0.498 RESID 110 (D): 3.919 0.837 0.170 -4.303 2.117 -0.119 RESID 111 (N): -5.099 -0.252 -2.127 -0.563 0.880 0.090 RESID 112 (E): ----- -0.092 -1.071 -0.054 0.243 ----- RESID 113 (D): 1.387 0.069 0.923 0.522 -0.255 -0.212 RESID 114 (E): 1.175 -0.055 0.952 -0.261 -0.009 0.179 RESID 115 (A): -0.909 -0.200 -0.815 0.481 0.345 0.253 RESID 116 (K): -1.236 -0.177 -0.428 0.766 0.332 0.345 RESID 117 (K): 0.935 -0.173 -0.432 0.354 0.204 0.218 RESID 118 (R): -2.361 -0.302 -0.069 -0.292 0.076 0.960 RESID 119 (L): -0.603 0.067 -1.009 -0.383 0.431 0.132 RESID 120 (K): -1.102 -0.076 -0.200 0.397 -0.050 0.364 RESID 121 (E): ----- -0.265 -1.629 -0.123 -0.065 ----- RESID 122 (L): -0.231 0.061 0.088 -0.253 -0.120 0.193 RESID 123 (L): -0.600 -0.058 0.633 -0.482 -0.562 0.309 RESID 124 (E): 2.017 -0.033 0.554 -0.136 -0.418 -0.011 RESID 125 (K): 0.269 -0.125 2.340 1.802 -1.512 0.141 RESID 126 (V): -0.835 -0.151 0.970 2.018 1.342 -0.142 RESID 127 (G): 0.021 ----- 0.450 -1.308 ----- -0.090 RESID 128 (S): 0.374 0.019 0.910 0.969 -0.227 -0.006 RESID 129 (L): 4.418 0.245 2.163 -0.579 -0.767 0.041 RESID 130 (E): 0.030 -0.320 -0.593 0.988 -0.298 -0.065 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 112 Average Difference: -0.101 +/- 2.621 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 120 Average Difference: -0.023 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 120 Average Difference: 0.388 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 126 Average Difference: 0.152 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 121 Average Difference: -0.035 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 112 Average Difference: -0.174 +/- 0.365 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.407 -0.088 RESID 3 (T): HA 4.820 4.820 4.790 0.030 RESID 3 (T): C 172.374 172.374 173.630 -1.256 RESID 3 (T): CA 62.760 62.760 60.357 2.403 RESID 3 (T): CB 71.441 71.441 70.588 0.853 RESID 4 (V): N 126.881 126.881 122.629 4.252 RESID 4 (V): HA 4.568 4.568 4.807 -0.239 RESID 4 (V): C 173.116 173.116 174.451 -1.335 RESID 4 (V): CA 60.455 60.455 61.509 -1.054 RESID 4 (V): CB 33.800 33.800 33.532 0.268 RESID 4 (V): H 9.097 9.097 8.700 0.397 RESID 5 (V): N 127.172 127.172 124.075 3.097 RESID 5 (V): HA 4.887 4.887 5.412 -0.525 RESID 5 (V): C 174.091 174.091 174.625 -0.534 RESID 5 (V): CA 60.118 60.118 59.072 1.046 RESID 5 (V): CB 32.935 32.935 33.205 -0.270 RESID 5 (V): H 8.811 8.811 8.869 -0.058 RESID 6 (I): N 127.577 127.577 129.079 -1.502 RESID 6 (I): HA 4.620 4.620 4.406 0.214 RESID 6 (I): C 173.328 173.328 175.259 -1.931 RESID 6 (I): CA 59.832 59.832 59.792 0.040 RESID 6 (I): CB 39.930 39.930 38.351 1.579 RESID 6 (I): H 9.210 9.210 8.503 0.707 RESID 7 (V): N 129.024 129.024 130.005 -0.981 RESID 7 (V): HA 4.805 4.805 4.256 0.549 RESID 7 (V): C 173.561 173.561 174.972 -1.411 RESID 7 (V): CA 60.849 60.849 62.315 -1.466 RESID 7 (V): CB 32.360 32.360 31.129 1.231 RESID 7 (V): H 9.294 9.294 8.185 1.109 RESID 8 (V): N 125.318 125.318 129.742 -4.424 RESID 8 (V): HA 5.396 5.396 5.294 0.102 RESID 8 (V): C 175.723 175.723 175.468 0.255 RESID 8 (V): CA 59.617 59.617 60.135 -0.518 RESID 8 (V): CB 34.915 34.915 33.580 1.335 RESID 8 (V): H 8.898 8.898 9.027 -0.129 RESID 9 (S): N 116.544 116.544 119.971 -3.427 RESID 9 (S): HA 4.724 4.724 5.046 -0.322 RESID 9 (S): C 174.552 174.552 173.999 0.553 RESID 9 (S): CA 57.419 57.419 57.533 -0.114 RESID 9 (S): CB 64.998 64.998 65.567 -0.569 RESID 9 (S): H 7.833 7.833 8.300 -0.467 RESID 10 (N): HA 4.912 4.912 4.447 0.465 RESID 10 (N): C 176.170 176.170 173.981 2.189 RESID 10 (N): CA 54.141 54.141 56.057 -1.916 RESID 10 (N): CB 38.626 38.626 39.121 -0.495 RESID 11 (D): N 120.164 120.164 117.497 2.667 RESID 11 (D): HA 4.843 4.843 4.742 0.101 RESID 11 (D): C 176.148 176.148 176.566 -0.418 RESID 11 (D): CA 52.620 52.620 53.233 -0.613 RESID 11 (D): CB 42.631 42.631 42.718 -0.087 RESID 11 (D): H 8.142 8.142 7.820 0.322 RESID 12 (E): N 127.184 127.184 124.551 2.633 RESID 12 (E): HA 3.853 3.853 4.021 -0.168 RESID 12 (E): C 177.853 177.853 178.108 -0.255 RESID 12 (E): CA 59.547 59.547 59.921 -0.374 RESID 12 (E): CB 29.819 29.819 29.982 -0.163 RESID 12 (E): H 9.152 9.152 8.944 0.208 RESID 13 (R): N 119.026 119.026 117.396 1.630 RESID 13 (R): HA 4.103 4.103 4.394 -0.291 RESID 13 (R): C 179.151 179.151 178.883 0.268 RESID 13 (R): CA 58.943 58.943 58.545 0.398 RESID 13 (R): CB 28.757 28.757 29.734 -0.977 RESID 13 (R): H 8.389 8.389 8.798 -0.409 RESID 14 (I): N 119.238 119.238 121.105 -1.867 RESID 14 (I): HA 3.601 3.601 3.686 -0.085 RESID 14 (I): C 177.905 177.905 177.486 0.419 RESID 14 (I): CA 64.666 64.666 65.257 -0.591 RESID 14 (I): CB 36.780 36.780 37.700 -0.920 RESID 14 (I): H 7.254 7.254 7.931 -0.677 RESID 15 (L): N 117.008 117.008 119.504 -2.496 RESID 15 (L): HA 3.921 3.921 4.093 -0.172 RESID 15 (L): C 178.062 178.062 179.393 -1.331 RESID 15 (L): CA 58.411 58.411 58.287 0.124 RESID 15 (L): CB 41.169 41.169 41.421 -0.252 RESID 15 (L): H 7.412 7.412 7.588 -0.176 RESID 16 (E): N 117.637 117.637 118.499 -0.862 RESID 16 (E): HA 3.701 3.701 3.904 -0.203 RESID 16 (E): C 179.182 179.182 178.965 0.217 RESID 16 (E): CA 59.417 59.417 59.434 -0.017 RESID 16 (E): CB 29.459 29.459 29.346 0.113 RESID 16 (E): H 7.981 7.981 7.875 0.105 RESID 17 (E): N 119.759 119.759 121.143 -1.384 RESID 17 (E): HA 4.016 4.016 4.081 -0.065 RESID 17 (E): C 179.949 179.949 179.112 0.837 RESID 17 (E): CA 59.195 59.195 58.980 0.215 RESID 17 (E): CB 29.540 29.540 29.404 0.136 RESID 17 (E): H 8.248 8.248 8.094 0.154 RESID 18 (L): N 119.764 119.764 119.284 0.480 RESID 18 (L): HA 4.081 4.081 4.184 -0.103 RESID 18 (L): C 177.620 177.620 179.198 -1.578 RESID 18 (L): CA 57.678 57.678 57.691 -0.013 RESID 18 (L): CB 41.110 41.110 41.599 -0.488 RESID 18 (L): H 8.486 8.486 8.196 0.290 RESID 19 (L): N 123.102 123.102 120.993 2.109 RESID 19 (L): HA 3.662 3.662 3.738 -0.076 RESID 19 (L): C 178.343 178.343 178.354 -0.011 RESID 19 (L): CA 59.236 59.236 58.547 0.689 RESID 19 (L): CB 40.651 40.651 41.360 -0.709 RESID 19 (L): H 7.870 7.870 7.917 -0.047 RESID 20 (E): N 117.884 117.884 118.235 -0.351 RESID 20 (E): HA 3.904 3.904 3.921 -0.017 RESID 20 (E): C 177.707 177.707 179.091 -1.384 RESID 20 (E): CA 59.392 59.392 59.554 -0.162 RESID 20 (E): CB 28.977 28.977 29.569 -0.592 RESID 20 (E): H 7.497 7.497 7.682 -0.185 RESID 21 (V): N 117.709 117.709 120.131 -2.422 RESID 21 (V): HA 3.624 3.624 3.743 -0.119 RESID 21 (V): C 178.523 178.523 177.757 0.766 RESID 21 (V): CA 66.197 66.197 66.638 -0.441 RESID 21 (V): CB 31.147 31.147 31.420 -0.273 RESID 21 (V): H 7.514 7.514 7.543 -0.029 RESID 22 (V): N 121.233 121.233 120.244 0.989 RESID 22 (V): HA 3.446 3.446 3.596 -0.150 RESID 22 (V): C 176.868 176.868 178.180 -1.312 RESID 22 (V): CA 67.013 67.013 66.715 0.298 RESID 22 (V): CB 31.314 31.314 31.739 -0.425 RESID 22 (V): H 7.863 7.863 7.521 0.342 RESID 23 (L): N 118.101 118.101 118.965 -0.864 RESID 23 (L): HA 4.065 4.065 4.197 -0.132 RESID 23 (L): C 179.701 179.701 179.081 0.620 RESID 23 (L): CA 57.296 57.296 58.023 -0.727 RESID 23 (L): CB 41.704 41.704 41.228 0.475 RESID 23 (L): H 8.151 8.151 8.163 -0.012 RESID 24 (K): N 114.622 114.622 118.479 -3.857 RESID 24 (K): HA 4.137 4.137 4.064 0.073 RESID 24 (K): C 178.062 178.062 178.844 -0.782 RESID 24 (K): CA 57.368 57.368 58.971 -1.603 RESID 24 (K): CB 32.594 32.594 32.469 0.125 RESID 24 (K): H 7.823 7.823 7.806 0.017 RESID 25 (S): N 115.474 115.474 113.790 1.684 RESID 25 (S): HA 4.377 4.377 4.278 0.099 RESID 25 (S): C 174.520 174.520 174.682 -0.162 RESID 25 (S): CA 61.049 61.049 60.170 0.879 RESID 25 (S): CB 63.777 63.777 64.085 -0.308 RESID 25 (S): H 7.798 7.798 8.127 -0.329 RESID 26 (D): N 117.424 117.424 116.908 0.516 RESID 26 (D): HA 4.886 4.886 4.963 -0.077 RESID 26 (D): C 173.521 173.521 173.883 -0.362 RESID 26 (D): CA 52.048 52.048 52.738 -0.690 RESID 26 (D): CB 42.202 42.202 42.883 -0.681 RESID 26 (D): H 7.990 7.990 7.799 0.191 RESID 27 (P): HA 4.645 4.645 4.576 0.069 RESID 27 (P): C 177.016 177.016 176.683 0.333 RESID 27 (P): CA 63.601 63.601 63.916 -0.315 RESID 27 (P): CB 32.173 32.173 32.674 -0.501 RESID 28 (N): N 115.839 115.839 115.971 -0.132 RESID 28 (N): HA 4.692 4.692 4.742 -0.050 RESID 28 (N): C 175.701 175.701 175.433 0.268 RESID 28 (N): CA 53.472 53.472 52.582 0.890 RESID 28 (N): CB 39.213 39.213 39.618 -0.405 RESID 28 (N): H 8.608 8.608 8.253 0.355 RESID 29 (V): N 120.770 120.770 122.500 -1.730 RESID 29 (V): HA 3.815 3.815 3.944 -0.129 RESID 29 (V): C 175.023 175.023 175.241 -0.218 RESID 29 (V): CA 62.552 62.552 63.465 -0.914 RESID 29 (V): CB 32.147 32.147 32.035 0.112 RESID 29 (V): H 7.428 7.428 7.592 -0.164 RESID 30 (K): N 127.345 127.345 129.704 -2.359 RESID 30 (K): HA 4.479 4.479 4.334 0.145 RESID 30 (K): C 174.777 174.777 175.778 -1.001 RESID 30 (K): CA 55.204 55.204 55.464 -0.260 RESID 30 (K): CB 31.949 31.949 32.328 -0.379 RESID 30 (K): H 8.457 8.457 8.217 0.240 RESID 31 (T): N 113.552 113.552 119.209 -5.657 RESID 31 (T): HA 5.723 5.723 5.288 0.435 RESID 31 (T): C 174.593 174.593 174.299 0.294 RESID 31 (T): CA 59.030 59.030 60.448 -1.418 RESID 31 (T): CB 72.206 72.206 69.493 2.713 RESID 31 (T): H 8.164 8.164 8.312 -0.148 RESID 32 (V): N 119.206 119.206 126.889 -7.683 RESID 32 (V): HA 4.405 4.405 4.462 -0.057 RESID 32 (V): C 172.663 172.663 175.094 -2.431 RESID 32 (V): CA 61.072 61.072 60.789 0.283 RESID 32 (V): CB 35.051 35.051 34.823 0.228 RESID 32 (V): H 8.615 8.615 8.818 -0.203 RESID 33 (R): N 130.278 130.278 127.562 2.716 RESID 33 (R): HA 5.331 5.331 5.068 0.263 RESID 33 (R): C 173.836 173.836 175.385 -1.549 RESID 33 (R): CA 54.150 54.150 54.529 -0.379 RESID 33 (R): CB 30.028 30.028 29.405 0.622 RESID 33 (R): H 8.996 8.996 8.637 0.359 RESID 34 (T): N 121.695 121.695 118.547 3.148 RESID 34 (T): HA 4.483 4.483 4.531 -0.048 RESID 34 (T): C 169.769 169.769 174.022 -4.253 RESID 34 (T): CA 60.814 60.814 61.466 -0.652 RESID 34 (T): CB 67.402 67.402 71.741 -4.339 RESID 34 (T): H 8.126 8.126 7.870 0.257 RESID 35 (D): N 122.198 122.198 122.359 -0.161 RESID 35 (D): HA 4.824 4.824 4.542 0.282 RESID 35 (D): C 174.790 174.790 175.481 -0.691 RESID 35 (D): CA 53.386 53.386 54.322 -0.936 RESID 35 (D): CB 41.848 41.848 41.140 0.708 RESID 35 (D): H 7.983 7.983 8.333 -0.350 RESID 36 (D): N 121.091 121.091 122.523 -1.432 RESID 36 (D): HA 4.593 4.593 4.415 0.178 RESID 36 (D): C 176.189 176.189 177.323 -1.134 RESID 36 (D): CA 53.055 53.055 54.963 -1.908 RESID 36 (D): CB 42.159 42.159 40.567 1.592 RESID 36 (D): H 8.157 8.157 8.249 -0.092 RESID 37 (K): N 125.839 125.839 126.117 -0.278 RESID 37 (K): HA 3.722 3.722 3.886 -0.164 RESID 37 (K): C 176.870 176.870 178.000 -1.130 RESID 37 (K): CA 59.404 59.404 59.470 -0.066 RESID 37 (K): CB 32.394 32.394 32.129 0.265 RESID 37 (K): H 8.843 8.843 8.578 0.265 RESID 38 (E): N 118.369 118.369 118.871 -0.502 RESID 38 (E): HA 4.007 4.007 4.008 -0.001 RESID 38 (E): C 179.502 179.502 178.515 0.987 RESID 38 (E): CA 58.670 58.670 58.927 -0.257 RESID 38 (E): CB 28.474 28.474 28.775 -0.301 RESID 38 (E): H 8.182 8.182 8.798 -0.616 RESID 39 (K): N 121.722 121.722 120.518 1.204 RESID 39 (K): HA 4.165 4.165 4.363 -0.198 RESID 39 (K): C 178.500 178.500 178.806 -0.306 RESID 39 (K): CA 57.736 57.736 58.431 -0.695 RESID 39 (K): CB 31.138 31.138 32.692 -1.554 RESID 39 (K): H 7.524 7.524 7.519 0.005 RESID 40 (V): N 117.199 117.199 119.810 -2.611 RESID 40 (V): HA 3.228 3.228 3.572 -0.344 RESID 40 (V): C 177.362 177.362 177.695 -0.333 RESID 40 (V): CA 67.642 67.642 66.795 0.847 RESID 40 (V): CB 30.903 30.903 31.422 -0.518 RESID 40 (V): H 7.883 7.883 8.249 -0.366 RESID 41 (K): N 117.677 117.677 119.488 -1.811 RESID 41 (K): HA 3.442 3.442 3.870 -0.428 RESID 41 (K): C 177.686 177.686 178.930 -1.244 RESID 41 (K): CA 60.809 60.809 59.931 0.878 RESID 41 (K): CB 31.615 31.615 31.727 -0.112 RESID 41 (K): H 7.567 7.567 7.460 0.107 RESID 42 (E): N 118.369 118.369 118.900 -0.531 RESID 42 (E): HA 4.007 4.007 3.985 0.022 RESID 42 (E): C 179.725 179.725 178.910 0.815 RESID 42 (E): CA 59.069 59.069 59.472 -0.403 RESID 42 (E): CB 29.539 29.539 29.373 0.165 RESID 42 (E): H 7.634 7.634 7.616 0.018 RESID 43 (E): N 117.906 117.906 119.203 -1.297 RESID 43 (E): HA 4.183 4.183 4.163 0.020 RESID 43 (E): C 179.757 179.757 179.217 0.540 RESID 43 (E): CA 58.366 58.366 58.536 -0.170 RESID 43 (E): CB 28.841 28.841 29.186 -0.345 RESID 43 (E): H 8.162 8.162 8.043 0.119 RESID 44 (I): N 122.291 122.291 120.450 1.841 RESID 44 (I): HA 3.612 3.612 3.675 -0.063 RESID 44 (I): C 177.101 177.101 177.775 -0.674 RESID 44 (I): CA 66.355 66.355 65.921 0.434 RESID 44 (I): CB 37.460 37.460 37.829 -0.369 RESID 44 (I): H 8.742 8.742 8.370 0.372 RESID 45 (E): N 119.892 119.892 119.741 0.151 RESID 45 (E): HA 4.058 4.058 4.149 -0.091 RESID 45 (E): C 178.991 178.991 178.205 0.786 RESID 45 (E): CA 59.665 59.665 58.917 0.748 RESID 45 (E): CB 29.161 29.161 29.338 -0.177 RESID 45 (E): H 8.171 8.171 8.068 0.103 RESID 46 (K): N 118.064 118.064 118.718 -0.654 RESID 46 (K): HA 3.982 3.982 4.130 -0.148 RESID 46 (K): C 178.837 178.837 178.916 -0.079 RESID 46 (K): CA 59.741 59.741 59.063 0.678 RESID 46 (K): CB 32.443 32.443 32.452 -0.009 RESID 46 (K): H 7.785 7.785 7.576 0.209 RESID 47 (A): N 121.817 121.817 121.713 0.104 RESID 47 (A): HA 4.031 4.031 4.049 -0.018 RESID 47 (A): C 179.859 179.859 179.545 0.314 RESID 47 (A): CA 55.295 55.295 55.007 0.288 RESID 47 (A): CB 17.656 17.656 18.534 -0.878 RESID 47 (A): H 8.123 8.123 7.873 0.250 RESID 48 (R): N 119.080 119.080 116.498 2.582 RESID 48 (R): HA 4.089 4.089 4.058 0.031 RESID 48 (R): C 180.155 180.155 178.390 1.765 RESID 48 (R): CA 59.197 59.197 58.801 0.396 RESID 48 (R): CB 29.510 29.510 29.833 -0.323 RESID 48 (R): H 8.768 8.768 8.076 0.692 RESID 49 (K): N 119.951 119.951 117.429 2.522 RESID 49 (K): HA 4.039 4.039 4.246 -0.207 RESID 49 (K): C 178.288 178.288 178.359 -0.071 RESID 49 (K): CA 58.837 58.837 57.879 0.959 RESID 49 (K): CB 32.143 32.143 32.429 -0.286 RESID 49 (K): H 8.037 8.037 7.719 0.318 RESID 50 (Q): N 115.284 115.284 118.221 -2.937 RESID 50 (Q): HA 4.342 4.342 4.162 0.180 RESID 50 (Q): C 176.180 176.180 176.796 -0.616 RESID 50 (Q): CA 55.741 55.741 56.263 -0.522 RESID 50 (Q): CB 29.565 29.565 29.709 -0.144 RESID 50 (Q): H 7.740 7.740 7.845 -0.105 RESID 51 (G): N 109.725 109.725 108.389 1.336 RESID 51 (G): C 174.552 174.552 173.529 1.023 RESID 51 (G): CA 46.363 46.363 45.240 1.123 RESID 51 (G): H 8.027 8.027 7.840 0.187 RESID 52 (R): N 119.064 119.064 119.006 0.058 RESID 52 (R): HA 4.897 4.897 4.837 0.060 RESID 52 (R): C 173.123 173.123 173.443 -0.320 RESID 52 (R): CA 52.247 52.247 52.995 -0.747 RESID 52 (R): CB 32.366 32.366 31.182 1.184 RESID 52 (R): H 7.969 7.969 7.765 0.204 RESID 53 (P): HA 4.855 4.855 4.842 0.013 RESID 53 (P): C 174.069 174.069 175.694 -1.625 RESID 53 (P): CA 61.818 61.818 62.755 -0.937 RESID 53 (P): CB 32.060 32.060 32.383 -0.323 RESID 54 (I): N 116.301 116.301 122.628 -6.327 RESID 54 (I): HA 5.238 5.238 4.885 0.353 RESID 54 (I): C 171.709 171.709 173.663 -1.954 RESID 54 (I): CA 57.774 57.774 59.098 -1.324 RESID 54 (I): CB 41.558 41.558 42.059 -0.500 RESID 54 (I): H 7.920 7.920 8.302 -0.382 RESID 55 (V): N 126.302 126.302 128.835 -2.533 RESID 55 (V): HA 4.924 4.924 5.122 -0.198 RESID 55 (V): C 173.624 173.624 174.779 -1.155 RESID 55 (V): CA 59.795 59.795 60.517 -0.722 RESID 55 (V): CB 32.828 32.828 33.511 -0.683 RESID 55 (V): H 8.652 8.652 8.934 -0.281 RESID 56 (I): N 127.503 127.503 127.904 -0.401 RESID 56 (I): HA 4.664 4.664 5.109 -0.445 RESID 56 (I): C 173.479 173.479 175.609 -2.130 RESID 56 (I): CA 59.007 59.007 58.422 0.585 RESID 56 (I): CB 40.285 40.285 37.696 2.589 RESID 56 (I): H 9.124 9.124 7.970 1.154 RESID 57 (F): N 125.302 125.302 128.647 -3.345 RESID 57 (F): HA 5.216 5.216 5.190 0.026 RESID 57 (F): C 174.536 174.536 176.030 -1.494 RESID 57 (F): CA 56.961 56.961 57.545 -0.584 RESID 57 (F): CB 40.429 40.429 39.843 0.586 RESID 57 (F): H 8.971 8.971 8.573 0.398 RESID 58 (I): N 126.472 126.472 117.993 8.479 RESID 58 (I): HA 4.515 4.515 4.736 -0.221 RESID 58 (I): C 173.391 173.391 174.170 -0.779 RESID 58 (I): CA 59.090 59.090 59.128 -0.038 RESID 58 (I): CB 41.742 41.742 42.269 -0.527 RESID 58 (I): H 9.248 9.248 9.160 0.088 RESID 59 (R): N 124.681 124.681 121.678 3.003 RESID 59 (R): HA 4.929 4.929 5.139 -0.210 RESID 59 (R): C 178.521 178.521 178.220 0.301 RESID 59 (R): CA 55.742 55.742 55.947 -0.205 RESID 59 (R): CB 30.918 30.918 32.092 -1.173 RESID 59 (R): H 8.587 8.587 8.869 -0.282 RESID 60 (G): N 108.848 108.848 110.815 -1.967 RESID 60 (G): C 174.775 174.775 174.342 0.433 RESID 60 (G): CA 46.967 46.967 46.993 -0.026 RESID 60 (G): H 7.732 7.732 8.428 -0.696 RESID 61 (A): N 120.877 120.877 122.982 -2.105 RESID 61 (A): HA 4.144 4.144 3.977 0.167 RESID 61 (A): C 177.769 177.769 179.042 -1.273 RESID 61 (A): CA 53.449 53.449 53.610 -0.161 RESID 61 (A): CB 18.371 18.371 18.470 -0.099 RESID 61 (A): H 7.852 7.852 7.933 -0.081 RESID 62 (Y): HA 4.800 4.800 4.253 0.547 RESID 62 (Y): CA 63.039 63.039 59.768 3.271 RESID 62 (Y): CB 37.440 37.440 37.896 -0.456 RESID 63 (E): HA 3.685 3.685 3.959 -0.274 RESID 63 (E): C 176.251 176.251 178.518 -2.267 RESID 63 (E): CA 59.258 59.258 59.273 -0.015 RESID 63 (E): CB 29.412 29.412 28.603 0.809 RESID 64 (E): N 119.209 119.209 119.843 -0.634 RESID 64 (E): HA 3.901 3.901 3.548 0.353 RESID 64 (E): C 178.251 178.251 178.900 -0.649 RESID 64 (E): CA 59.212 59.212 58.487 0.725 RESID 64 (E): CB 28.645 28.645 28.903 -0.258 RESID 64 (E): H 8.878 8.878 7.850 1.028 RESID 65 (V): N 116.728 116.728 119.904 -3.176 RESID 65 (V): HA 3.982 3.982 3.884 0.098 RESID 65 (V): C 176.915 176.915 177.645 -0.730 RESID 65 (V): CA 64.609 64.609 65.337 -0.728 RESID 65 (V): CB 31.895 31.895 31.053 0.842 RESID 65 (V): H 7.652 7.652 7.975 -0.323 RESID 66 (V): N 119.462 119.462 119.949 -0.487 RESID 66 (V): HA 3.314 3.314 3.744 -0.430 RESID 66 (V): C 177.142 177.142 177.712 -0.570 RESID 66 (V): CA 67.335 67.335 66.144 1.191 RESID 66 (V): CB 31.430 31.430 30.924 0.506 RESID 66 (V): H 7.896 7.896 7.768 0.128 RESID 67 (R): HA 3.628 3.628 4.026 -0.398 RESID 67 (R): C 177.841 177.841 177.898 -0.057 RESID 67 (R): CA 60.052 60.052 59.711 0.341 RESID 67 (R): CB 29.393 29.393 29.842 -0.449 RESID 68 (D): N 118.316 118.316 118.473 -0.157 RESID 68 (D): HA 4.361 4.361 4.549 -0.188 RESID 68 (D): C 178.945 178.945 178.736 0.209 RESID 68 (D): CA 57.311 57.311 56.796 0.515 RESID 68 (D): CB 41.514 41.514 41.399 0.115 RESID 68 (D): H 7.625 7.625 7.705 -0.080 RESID 69 (I): N 119.231 119.231 121.064 -1.833 RESID 69 (I): HA 3.630 3.630 3.791 -0.161 RESID 69 (I): C 177.138 177.138 178.384 -1.246 RESID 69 (I): CA 64.540 64.540 64.703 -0.163 RESID 69 (I): CB 37.050 37.050 38.018 -0.968 RESID 69 (I): H 8.113 8.113 7.755 0.358 RESID 70 (V): N 120.164 120.164 120.080 0.084 RESID 70 (V): HA 3.417 3.417 3.647 -0.230 RESID 70 (V): C 177.079 177.079 176.767 0.312 RESID 70 (V): CA 67.274 67.274 66.350 0.924 RESID 70 (V): CB 31.258 31.258 31.725 -0.467 RESID 70 (V): H 8.478 8.478 8.344 0.134 RESID 71 (E): N 118.293 118.293 119.634 -1.341 RESID 71 (E): HA 4.054 4.054 4.235 -0.181 RESID 71 (E): C 179.009 179.009 178.461 0.548 RESID 71 (E): CA 59.416 59.416 59.219 0.197 RESID 71 (E): CB 28.822 28.822 29.356 -0.534 RESID 71 (E): H 8.152 8.152 7.931 0.221 RESID 72 (Y): N 120.091 120.091 119.755 0.336 RESID 72 (Y): HA 4.162 4.162 4.166 -0.004 RESID 72 (Y): C 176.404 176.404 176.938 -0.534 RESID 72 (Y): CA 61.132 61.132 61.430 -0.298 RESID 72 (Y): CB 38.137 38.137 38.356 -0.219 RESID 72 (Y): H 7.959 7.959 8.073 -0.114 RESID 73 (A): N 120.133 120.133 120.280 -0.147 RESID 73 (A): HA 3.630 3.630 3.880 -0.250 RESID 73 (A): C 179.182 179.182 179.524 -0.342 RESID 73 (A): CA 55.112 55.112 54.640 0.472 RESID 73 (A): CB 18.191 18.191 18.198 -0.007 RESID 73 (A): H 8.604 8.604 7.629 0.975 RESID 74 (Q): N 115.553 115.553 117.890 -2.337 RESID 74 (Q): HA 4.138 4.138 3.939 0.199 RESID 74 (Q): C 180.595 180.595 178.361 2.234 RESID 74 (Q): CA 59.095 59.095 58.580 0.515 RESID 74 (Q): CB 28.575 28.575 29.046 -0.471 RESID 74 (Q): H 8.619 8.619 7.924 0.695 RESID 75 (K): N 122.396 122.396 117.008 5.388 RESID 75 (K): HA 4.028 4.028 4.116 -0.088 RESID 75 (K): C 178.521 178.521 178.186 0.335 RESID 75 (K): CA 59.058 59.058 58.255 0.803 RESID 75 (K): CB 31.599 31.599 32.071 -0.472 RESID 75 (K): H 8.123 8.123 7.690 0.433 RESID 76 (E): N 116.294 116.294 117.510 -1.216 RESID 76 (E): HA 4.099 4.099 4.229 -0.130 RESID 76 (E): C 175.957 175.957 176.952 -0.995 RESID 76 (E): CA 55.605 55.605 55.497 0.108 RESID 76 (E): CB 29.824 29.824 29.346 0.478 RESID 76 (E): H 7.450 7.450 7.430 0.020 RESID 77 (G): N 107.446 107.446 107.676 -0.230 RESID 77 (G): C 174.520 174.520 174.851 -0.331 RESID 77 (G): CA 45.807 45.807 45.554 0.252 RESID 77 (G): H 7.763 7.763 7.636 0.127 RESID 78 (L): N 120.179 120.179 119.477 0.702 RESID 78 (L): HA 4.388 4.388 4.269 0.119 RESID 78 (L): C 175.914 175.914 176.647 -0.733 RESID 78 (L): CA 53.472 53.472 54.253 -0.781 RESID 78 (L): CB 41.889 41.889 42.481 -0.592 RESID 78 (L): H 7.930 7.930 7.836 0.094 RESID 79 (R): N 122.207 122.207 124.920 -2.713 RESID 79 (R): HA 4.397 4.397 4.297 0.100 RESID 79 (R): C 174.960 174.960 174.918 0.042 RESID 79 (R): CA 55.648 55.648 55.386 0.262 RESID 79 (R): CB 30.476 30.476 29.859 0.617 RESID 79 (R): H 8.241 8.241 8.133 0.108 RESID 80 (V): N 123.333 123.333 123.038 0.295 RESID 80 (V): HA 5.295 5.295 4.575 0.720 RESID 80 (V): C 174.048 174.048 173.651 0.397 RESID 80 (V): CA 60.041 60.041 59.776 0.265 RESID 80 (V): CB 34.305 34.305 32.276 2.029 RESID 80 (V): H 8.359 8.359 8.358 0.001 RESID 81 (L): N 128.719 128.719 129.327 -0.608 RESID 81 (L): HA 5.104 5.104 5.341 -0.237 RESID 81 (L): C 174.484 174.484 174.581 -0.097 RESID 81 (L): CA 54.120 54.120 53.677 0.443 RESID 81 (L): CB 44.955 44.955 46.067 -1.112 RESID 81 (L): H 8.650 8.650 8.579 0.071 RESID 82 (V): N 122.487 122.487 123.693 -1.206 RESID 82 (V): HA 5.097 5.097 4.649 0.448 RESID 82 (V): C 174.525 174.525 174.494 0.031 RESID 82 (V): CA 60.285 60.285 60.340 -0.055 RESID 82 (V): CB 34.789 34.789 32.945 1.844 RESID 82 (V): H 8.781 8.781 8.452 0.329 RESID 83 (I): N 128.082 128.082 128.513 -0.431 RESID 83 (I): HA 4.930 4.930 4.887 0.043 RESID 83 (I): C 172.925 172.925 175.100 -2.175 RESID 83 (I): CA 59.941 59.941 60.477 -0.536 RESID 83 (I): CB 40.186 40.186 38.249 1.937 RESID 83 (I): H 9.527 9.527 8.741 0.786 RESID 84 (K): N 128.493 128.493 127.041 1.452 RESID 84 (K): HA 5.048 5.048 5.103 -0.055 RESID 84 (K): C 174.027 174.027 175.570 -1.543 RESID 84 (K): CA 53.253 53.253 54.029 -0.776 RESID 84 (K): CB 34.652 34.652 34.703 -0.051 RESID 84 (K): H 8.721 8.721 8.876 -0.155 RESID 85 (V): N 126.729 126.729 126.299 0.430 RESID 85 (V): HA 4.736 4.736 4.894 -0.158 RESID 85 (V): C 175.935 175.935 175.047 0.888 RESID 85 (V): CA 60.200 60.200 61.805 -1.605 RESID 85 (V): CB 30.847 30.847 31.690 -0.843 RESID 85 (V): H 8.643 8.643 8.468 0.175 RESID 86 (A): N 132.930 132.930 130.796 2.134 RESID 86 (A): HA 4.430 4.430 4.601 -0.171 RESID 86 (A): C 175.635 175.635 174.791 0.844 RESID 86 (A): CA 51.504 51.504 52.274 -0.770 RESID 86 (A): CB 20.821 20.821 21.736 -0.915 RESID 86 (A): H 8.835 8.835 7.998 0.837 RESID 87 (Q): N 118.719 118.719 120.688 -1.969 RESID 87 (Q): HA 4.469 4.469 4.451 0.018 RESID 87 (Q): C 175.949 175.949 174.652 1.297 RESID 87 (Q): CA 55.260 55.260 55.284 -0.024 RESID 87 (Q): CB 30.432 30.432 31.110 -0.678 RESID 87 (Q): H 8.570 8.570 8.474 0.096 RESID 88 (D): HA 4.480 4.480 4.263 0.217 RESID 88 (D): CA 55.454 55.454 55.263 0.191 RESID 88 (D): CB 41.204 41.204 40.882 0.322 RESID 89 (Q): HA 4.047 4.047 4.495 -0.448 RESID 89 (Q): CA 56.687 56.687 55.102 1.585 RESID 89 (Q): CB 27.850 27.850 31.039 -3.189 RESID 92 (L): N 125.291 125.291 120.085 5.206 RESID 92 (L): HA 4.201 4.201 4.018 0.183 RESID 92 (L): CA 55.057 55.057 58.211 -3.154 RESID 92 (L): CB 42.046 42.046 41.611 0.435 RESID 92 (L): H 8.277 8.277 8.010 0.267 RESID 93 (E): CB 29.756 29.756 29.092 0.664 RESID 94 (R): HA 4.049 4.049 4.171 -0.122 RESID 94 (R): C 178.544 178.544 178.554 -0.010 RESID 94 (R): CA 58.607 58.607 59.051 -0.444 RESID 94 (R): CB 29.614 29.614 30.094 -0.480 RESID 95 (F): N 117.407 117.407 120.145 -2.738 RESID 95 (F): HA 4.375 4.375 4.211 0.164 RESID 95 (F): CA 60.231 60.231 60.780 -0.549 RESID 95 (F): CB 37.942 37.942 39.150 -1.208 RESID 95 (F): H 8.419 8.419 7.735 0.684 RESID 96 (Y): HA 3.808 3.808 3.851 -0.043 RESID 96 (Y): C 177.728 177.728 177.342 0.386 RESID 96 (Y): CA 63.156 63.156 61.430 1.726 RESID 96 (Y): CB 37.700 37.700 38.430 -0.730 RESID 97 (E): N 119.054 119.054 117.872 1.182 RESID 97 (E): HA 4.063 4.063 3.690 0.373 RESID 97 (E): C 179.071 179.071 178.593 0.478 RESID 97 (E): CA 58.760 58.760 59.507 -0.747 RESID 97 (E): CB 29.172 29.172 29.241 -0.069 RESID 97 (E): H 7.858 7.858 7.986 -0.128 RESID 98 (Q): N 119.385 119.385 118.593 0.792 RESID 98 (Q): HA 3.901 3.901 4.021 -0.120 RESID 98 (Q): C 177.599 177.599 178.076 -0.477 RESID 98 (Q): CA 58.311 58.311 58.549 -0.238 RESID 98 (Q): CB 27.766 27.766 27.796 -0.030 RESID 98 (Q): H 7.747 7.747 7.493 0.254 RESID 99 (L): N 118.348 118.348 119.083 -0.735 RESID 99 (L): HA 4.019 4.019 3.951 0.068 RESID 99 (L): C 178.669 178.669 178.919 -0.250 RESID 99 (L): CA 57.430 57.430 57.651 -0.221 RESID 99 (L): CB 41.503 41.503 41.330 0.173 RESID 99 (L): H 7.891 7.891 7.329 0.562 RESID 100 (K): N 118.332 118.332 118.950 -0.618 RESID 100 (K): HA 4.509 4.509 4.019 0.490 RESID 100 (K): C 180.846 180.846 178.903 1.943 RESID 100 (K): CA 59.088 59.088 57.973 1.115 RESID 100 (K): CB 32.269 32.269 31.805 0.465 RESID 100 (K): H 7.560 7.560 7.359 0.201 RESID 101 (K): N 121.944 121.944 119.381 2.563 RESID 101 (K): HA 4.072 4.072 4.078 -0.006 RESID 101 (K): C 177.707 177.707 177.622 0.085 RESID 101 (K): CA 58.871 58.871 58.595 0.276 RESID 101 (K): CB 32.095 32.095 32.444 -0.349 RESID 101 (K): H 7.959 7.959 7.577 0.382 RESID 102 (D): N 118.788 118.788 117.021 1.767 RESID 102 (D): HA 4.694 4.694 4.427 0.267 RESID 102 (D): C 176.359 176.359 177.624 -1.265 RESID 102 (D): CA 54.579 54.579 55.733 -1.154 RESID 102 (D): CB 40.574 40.574 42.369 -1.795 RESID 102 (D): H 7.893 7.893 7.857 0.036 RESID 103 (G): N 107.024 107.024 106.248 0.776 RESID 103 (G): C 174.328 174.328 174.741 -0.413 RESID 103 (G): CA 45.345 45.345 44.702 0.643 RESID 103 (G): H 7.866 7.866 8.141 -0.275 RESID 104 (V): N 123.060 123.060 124.123 -1.063 RESID 104 (V): HA 3.973 3.973 3.695 0.278 RESID 104 (V): C 175.023 175.023 175.595 -0.572 RESID 104 (V): CA 61.878 61.878 63.318 -1.440 RESID 104 (V): CB 32.088 32.088 30.703 1.385 RESID 104 (V): H 7.955 7.955 7.836 0.119 RESID 105 (D): N 127.987 127.987 128.705 -0.718 RESID 105 (D): HA 4.575 4.575 4.473 0.102 RESID 105 (D): C 173.624 173.624 174.364 -0.740 RESID 105 (D): CA 54.087 54.087 54.330 -0.243 RESID 105 (D): CB 40.660 40.660 42.504 -1.843 RESID 105 (D): H 8.399 8.399 7.849 0.550 RESID 106 (V): N 125.798 125.798 122.719 3.079 RESID 106 (V): HA 4.815 4.815 4.653 0.162 RESID 106 (V): C 174.902 174.902 175.753 -0.851 RESID 106 (V): CA 60.194 60.194 61.227 -1.033 RESID 106 (V): CB 34.179 34.179 34.538 -0.359 RESID 106 (V): H 7.550 7.550 8.306 -0.756 RESID 107 (R): N 128.099 128.099 128.350 -0.251 RESID 107 (R): HA 4.876 4.876 4.655 0.221 RESID 107 (R): C 173.815 173.815 175.112 -1.297 RESID 107 (R): CA 53.386 53.386 53.849 -0.463 RESID 107 (R): CB 31.195 31.195 29.966 1.229 RESID 107 (R): H 9.132 9.132 8.655 0.477 RESID 108 (V): N 123.979 123.979 122.589 1.390 RESID 108 (V): HA 4.942 4.942 4.708 0.234 RESID 108 (V): C 175.854 175.854 176.011 -0.157 RESID 108 (V): CA 60.017 60.017 61.245 -1.228 RESID 108 (V): CB 32.844 32.844 31.936 0.908 RESID 108 (V): H 8.561 8.561 8.529 0.032 RESID 109 (T): N 120.144 120.144 121.415 -1.271 RESID 109 (T): HA 4.815 4.815 4.626 0.189 RESID 109 (T): C 171.867 171.867 174.656 -2.789 RESID 109 (T): CA 59.613 59.613 60.270 -0.657 RESID 109 (T): CB 69.720 69.720 69.456 0.264 RESID 109 (T): H 8.803 8.803 8.504 0.299 RESID 110 (D): N 123.212 123.212 127.206 -3.994 RESID 110 (D): HA 4.969 4.969 4.804 0.165 RESID 110 (D): C 175.739 175.739 175.769 -0.030 RESID 110 (D): CA 53.243 53.243 54.155 -0.912 RESID 110 (D): CB 41.351 41.351 40.413 0.938 RESID 110 (D): H 8.363 8.363 8.900 -0.537 RESID 111 (N): N 116.298 116.298 117.795 -1.497 RESID 111 (N): HA 4.876 4.876 4.937 -0.061 RESID 111 (N): C 174.756 174.756 174.513 0.243 RESID 111 (N): CA 52.132 52.132 52.056 0.076 RESID 111 (N): CB 40.765 40.765 41.475 -0.710 RESID 111 (N): H 8.085 8.085 7.383 0.702 RESID 112 (E): HA 3.848 3.848 3.978 -0.130 RESID 112 (E): C 177.016 177.016 178.280 -1.264 RESID 112 (E): CA 59.480 59.480 60.019 -0.539 RESID 112 (E): CB 29.674 29.674 29.844 -0.170 RESID 113 (D): N 121.033 121.033 118.954 2.079 RESID 113 (D): HA 4.413 4.413 4.503 -0.090 RESID 113 (D): C 178.988 178.988 178.177 0.811 RESID 113 (D): CA 57.855 57.855 56.680 1.175 RESID 113 (D): CB 40.502 40.502 40.634 -0.132 RESID 113 (D): H 8.219 8.219 8.236 -0.017 RESID 114 (E): N 121.280 121.280 119.551 1.729 RESID 114 (E): HA 4.065 4.065 4.116 -0.051 RESID 114 (E): C 178.776 178.776 178.036 0.740 RESID 114 (E): CA 58.714 58.714 58.994 -0.280 RESID 114 (E): CB 29.213 29.213 29.061 0.152 RESID 114 (E): H 8.296 8.296 8.665 -0.369 RESID 115 (A): N 120.924 120.924 121.551 -0.627 RESID 115 (A): HA 3.838 3.838 4.080 -0.242 RESID 115 (A): C 178.502 178.502 179.259 -0.757 RESID 115 (A): CA 55.638 55.638 55.029 0.609 RESID 115 (A): CB 18.497 18.497 18.267 0.230 RESID 115 (A): H 7.853 7.853 7.521 0.332 RESID 116 (K): N 116.616 116.616 119.314 -2.698 RESID 116 (K): HA 3.719 3.719 3.942 -0.223 RESID 116 (K): C 178.097 178.097 178.512 -0.415 RESID 116 (K): CA 60.752 60.752 59.801 0.951 RESID 116 (K): CB 32.555 32.555 32.330 0.225 RESID 116 (K): H 8.091 8.091 7.588 0.503 RESID 117 (K): N 118.990 118.990 117.127 1.863 RESID 117 (K): HA 3.911 3.911 4.083 -0.172 RESID 117 (K): C 179.186 179.186 179.246 -0.060 RESID 117 (K): CA 59.571 59.571 58.957 0.614 RESID 117 (K): CB 32.520 32.520 32.072 0.448 RESID 117 (K): H 7.742 7.742 7.720 0.022 RESID 118 (R): N 117.441 117.441 120.856 -3.415 RESID 118 (R): HA 4.140 4.140 4.105 0.035 RESID 118 (R): C 178.921 178.921 178.580 0.341 RESID 118 (R): CA 57.671 57.671 58.581 -0.910 RESID 118 (R): CB 29.661 29.661 29.527 0.133 RESID 118 (R): H 8.468 8.468 7.808 0.660 RESID 119 (L): N 120.100 120.100 119.928 0.172 RESID 119 (L): HA 3.960 3.960 3.949 0.011 RESID 119 (L): C 177.554 177.554 178.612 -1.058 RESID 119 (L): CA 57.881 57.881 58.016 -0.135 RESID 119 (L): CB 41.889 41.889 41.639 0.250 RESID 119 (L): H 8.322 8.322 7.812 0.510 RESID 120 (K): N 118.238 118.238 119.595 -1.357 RESID 120 (K): HA 3.822 3.822 3.921 -0.099 RESID 120 (K): C 178.703 178.703 178.790 -0.087 RESID 120 (K): CA 60.346 60.346 59.497 0.849 RESID 120 (K): CB 32.236 32.236 32.307 -0.071 RESID 120 (K): H 7.990 7.990 7.637 0.353 RESID 121 (E): HA 4.022 4.022 4.034 -0.012 RESID 121 (E): C 177.769 177.769 178.885 -1.116 RESID 121 (E): CA 58.922 58.922 59.277 -0.355 RESID 121 (E): CB 29.454 29.454 29.138 0.316 RESID 122 (L): N 119.454 119.454 118.968 0.486 RESID 122 (L): HA 4.133 4.133 4.051 0.082 RESID 122 (L): C 178.991 178.991 179.508 -0.517 RESID 122 (L): CA 57.326 57.326 57.551 -0.225 RESID 122 (L): CB 41.679 41.679 41.927 -0.248 RESID 122 (L): H 7.930 7.930 7.493 0.437 RESID 123 (L): N 117.862 117.862 118.790 -0.928 RESID 123 (L): HA 4.067 4.067 3.986 0.081 RESID 123 (L): C 179.178 179.178 179.813 -0.635 RESID 123 (L): CA 56.920 56.920 58.241 -1.321 RESID 123 (L): CB 41.210 41.210 41.116 0.094 RESID 123 (L): H 8.095 8.095 8.020 0.075 RESID 124 (E): N 118.975 118.975 118.552 0.423 RESID 124 (E): HA 4.129 4.129 4.189 -0.060 RESID 124 (E): C 177.777 177.777 177.589 0.188 RESID 124 (E): CA 58.087 58.087 58.555 -0.468 RESID 124 (E): CB 29.540 29.540 29.283 0.257 RESID 124 (E): H 7.930 7.930 8.229 -0.299 RESID 125 (K): N 118.933 118.933 117.134 1.799 RESID 125 (K): HA 4.337 4.337 4.552 -0.215 RESID 125 (K): C 178.188 178.188 175.780 2.408 RESID 125 (K): CA 56.980 56.980 55.507 1.473 RESID 125 (K): CB 32.608 32.608 33.516 -0.908 RESID 125 (K): H 7.729 7.729 7.645 0.084 RESID 126 (V): N 117.933 117.933 115.169 2.764 RESID 126 (V): HA 4.022 4.022 3.664 0.358 RESID 126 (V): C 176.947 176.947 175.250 1.697 RESID 126 (V): CA 63.641 63.641 63.744 -0.103 RESID 126 (V): CB 31.859 31.859 30.016 1.843 RESID 126 (V): H 8.044 8.044 7.795 0.249 RESID 127 (G): N 109.813 109.813 106.634 3.179 RESID 127 (G): C 174.264 174.264 172.955 1.309 RESID 127 (G): CA 45.279 45.279 45.264 0.015 RESID 127 (G): H 8.279 8.279 7.847 0.432 RESID 128 (S): N 115.185 115.185 115.814 -0.629 RESID 128 (S): HA 4.462 4.462 4.582 -0.120 RESID 128 (S): C 174.775 174.775 174.467 0.308 RESID 128 (S): CA 58.739 58.739 57.705 1.034 RESID 128 (S): CB 63.850 63.850 61.970 1.880 RESID 128 (S): H 8.048 8.048 8.515 -0.467 RESID 129 (L): N 123.060 123.060 122.860 0.200 RESID 129 (L): HA 4.298 4.298 4.298 0.000 RESID 129 (L): C 177.313 177.313 177.358 -0.045 RESID 129 (L): CA 55.158 55.158 55.113 0.045 RESID 129 (L): CB 41.837 41.837 42.479 -0.642 RESID 129 (L): H 8.147 8.147 7.434 0.713 RESID 130 (E): N 120.088 120.088 116.616 3.472 RESID 130 (E): HA 4.181 4.181 3.894 0.287 RESID 130 (E): C 176.148 176.148 175.520 0.628 RESID 130 (E): CA 56.726 56.726 57.236 -0.510 RESID 130 (E): CB 30.026 30.026 27.334 2.692 RESID 130 (E): H 8.242 8.242 8.510 -0.268 N HA C CA CB H RESID 3 (T): ----- 0.030 -1.256 2.403 0.853 ----- RESID 4 (V): 4.252 -0.239 -1.335 -1.054 0.268 0.397 RESID 5 (V): 3.097 -0.525 -0.534 1.046 -0.270 -0.058 RESID 6 (I): -1.502 0.214 -1.931 0.040 1.579 0.707 RESID 7 (V): -0.981 0.549 -1.411 -1.466 1.231 1.109 RESID 8 (V): -4.424 0.102 0.255 -0.518 1.335 -0.129 RESID 9 (S): -3.427 -0.322 0.553 -0.114 -0.569 -0.467 RESID 10 (N): ----- 0.465 2.189 -1.916 -0.495 ----- RESID 11 (D): 2.667 0.101 -0.418 -0.613 -0.087 0.322 RESID 12 (E): 2.633 -0.168 -0.255 -0.374 -0.163 0.208 RESID 13 (R): 1.630 -0.291 0.268 0.398 -0.977 -0.409 RESID 14 (I): -1.867 -0.085 0.419 -0.591 -0.920 -0.677 RESID 15 (L): -2.496 -0.172 -1.331 0.124 -0.252 -0.176 RESID 16 (E): -0.862 -0.203 0.217 -0.017 0.113 0.105 RESID 17 (E): -1.384 -0.065 0.837 0.215 0.136 0.154 RESID 18 (L): 0.480 -0.103 -1.578 -0.013 -0.488 0.290 RESID 19 (L): 2.109 -0.076 -0.011 0.689 -0.709 -0.047 RESID 20 (E): -0.351 -0.017 -1.384 -0.162 -0.592 -0.185 RESID 21 (V): -2.422 -0.119 0.766 -0.441 -0.273 -0.029 RESID 22 (V): 0.989 -0.150 -1.312 0.298 -0.425 0.342 RESID 23 (L): -0.864 -0.132 0.620 -0.727 0.475 -0.012 RESID 24 (K): -3.857 0.073 -0.782 -1.603 0.125 0.017 RESID 25 (S): 1.684 0.099 -0.162 0.879 -0.308 -0.329 RESID 26 (D): 0.516 -0.077 -0.362 -0.690 -0.681 0.191 RESID 27 (P): ----- 0.069 0.333 -0.315 -0.501 ----- RESID 28 (N): -0.132 -0.050 0.268 0.890 -0.405 0.355 RESID 29 (V): -1.730 -0.129 -0.218 -0.914 0.112 -0.164 RESID 30 (K): -2.359 0.145 -1.001 -0.260 -0.379 0.240 RESID 31 (T): -5.657 0.435 0.294 -1.418 2.713 -0.148 RESID 32 (V): -7.683 -0.057 -2.431 0.283 0.228 -0.203 RESID 33 (R): 2.716 0.263 -1.549 -0.379 0.622 0.359 RESID 34 (T): 3.148 -0.048 -4.253 -0.652 -4.339 0.257 RESID 35 (D): -0.161 0.282 -0.691 -0.936 0.708 -0.350 RESID 36 (D): -1.432 0.178 -1.134 -1.908 1.592 -0.092 RESID 37 (K): -0.278 -0.164 -1.130 -0.066 0.265 0.265 RESID 38 (E): -0.502 -0.001 0.987 -0.257 -0.301 -0.616 RESID 39 (K): 1.204 -0.198 -0.306 -0.695 -1.554 0.005 RESID 40 (V): -2.611 -0.344 -0.333 0.847 -0.518 -0.366 RESID 41 (K): -1.811 -0.428 -1.244 0.878 -0.112 0.107 RESID 42 (E): -0.531 0.022 0.815 -0.403 0.165 0.018 RESID 43 (E): -1.297 0.020 0.540 -0.170 -0.345 0.119 RESID 44 (I): 1.841 -0.063 -0.674 0.434 -0.369 0.372 RESID 45 (E): 0.151 -0.091 0.786 0.748 -0.177 0.103 RESID 46 (K): -0.654 -0.148 -0.079 0.678 -0.009 0.209 RESID 47 (A): 0.104 -0.018 0.314 0.288 -0.878 0.250 RESID 48 (R): 2.582 0.031 1.765 0.396 -0.323 0.692 RESID 49 (K): 2.522 -0.207 -0.071 0.959 -0.286 0.318 RESID 50 (Q): -2.937 0.180 -0.616 -0.522 -0.144 -0.105 RESID 51 (G): 1.336 ----- 1.023 1.123 ----- 0.187 RESID 52 (R): 0.058 0.060 -0.320 -0.747 1.184 0.204 RESID 53 (P): ----- 0.013 -1.625 -0.937 -0.323 ----- RESID 54 (I): -6.327 0.353 -1.954 -1.324 -0.500 -0.382 RESID 55 (V): -2.533 -0.198 -1.155 -0.722 -0.683 -0.281 RESID 56 (I): -0.401 -0.445 -2.130 0.585 2.589 1.154 RESID 57 (F): -3.345 0.026 -1.494 -0.584 0.586 0.398 RESID 58 (I): 8.479 -0.221 -0.779 -0.038 -0.527 0.088 RESID 59 (R): 3.003 -0.210 0.301 -0.205 -1.173 -0.282 RESID 60 (G): -1.967 ----- 0.433 -0.026 ----- -0.696 RESID 61 (A): -2.105 0.167 -1.273 -0.161 -0.099 -0.081 RESID 62 (Y): ----- 0.547 ----- 3.271 -0.456 ----- RESID 63 (E): ----- -0.274 -2.267 -0.015 0.809 ----- RESID 64 (E): -0.634 0.353 -0.649 0.725 -0.258 1.028 RESID 65 (V): -3.176 0.098 -0.730 -0.728 0.842 -0.323 RESID 66 (V): -0.487 -0.430 -0.570 1.191 0.506 0.128 RESID 67 (R): ----- -0.398 -0.057 0.341 -0.449 ----- RESID 68 (D): -0.157 -0.188 0.209 0.515 0.115 -0.080 RESID 69 (I): -1.833 -0.161 -1.246 -0.163 -0.968 0.358 RESID 70 (V): 0.084 -0.230 0.312 0.924 -0.467 0.134 RESID 71 (E): -1.341 -0.181 0.548 0.197 -0.534 0.221 RESID 72 (Y): 0.336 -0.004 -0.534 -0.298 -0.219 -0.114 RESID 73 (A): -0.147 -0.250 -0.342 0.472 -0.007 0.975 RESID 74 (Q): -2.337 0.199 2.234 0.515 -0.471 0.695 RESID 75 (K): 5.388 -0.088 0.335 0.803 -0.472 0.433 RESID 76 (E): -1.216 -0.130 -0.995 0.108 0.478 0.020 RESID 77 (G): -0.230 ----- -0.331 0.252 ----- 0.127 RESID 78 (L): 0.702 0.119 -0.733 -0.781 -0.592 0.094 RESID 79 (R): -2.713 0.100 0.042 0.262 0.617 0.108 RESID 80 (V): 0.295 0.720 0.397 0.265 2.029 0.001 RESID 81 (L): -0.608 -0.237 -0.097 0.443 -1.112 0.071 RESID 82 (V): -1.206 0.448 0.031 -0.055 1.844 0.329 RESID 83 (I): -0.431 0.043 -2.175 -0.536 1.937 0.786 RESID 84 (K): 1.452 -0.055 -1.543 -0.776 -0.051 -0.155 RESID 85 (V): 0.430 -0.158 0.888 -1.605 -0.843 0.175 RESID 86 (A): 2.134 -0.171 0.844 -0.770 -0.915 0.837 RESID 87 (Q): -1.969 0.018 1.297 -0.024 -0.678 0.096 RESID 88 (D): ----- 0.217 ----- 0.191 0.322 ----- RESID 89 (Q): ----- -0.448 ----- 1.585 -3.189 ----- RESID 92 (L): 5.206 0.183 ----- -3.154 0.435 0.267 RESID 93 (E): ----- ----- ----- ----- 0.664 ----- RESID 94 (R): ----- -0.122 -0.010 -0.444 -0.480 ----- RESID 95 (F): -2.738 0.164 ----- -0.549 -1.208 0.684 RESID 96 (Y): ----- -0.043 0.386 1.726 -0.730 ----- RESID 97 (E): 1.182 0.373 0.478 -0.747 -0.069 -0.128 RESID 98 (Q): 0.792 -0.120 -0.477 -0.238 -0.030 0.254 RESID 99 (L): -0.735 0.068 -0.250 -0.221 0.173 0.562 RESID 100 (K): -0.618 0.490 1.943 1.115 0.465 0.201 RESID 101 (K): 2.563 -0.006 0.085 0.276 -0.349 0.382 RESID 102 (D): 1.767 0.267 -1.265 -1.154 -1.795 0.036 RESID 103 (G): 0.776 ----- -0.413 0.643 ----- -0.275 RESID 104 (V): -1.063 0.278 -0.572 -1.440 1.385 0.119 RESID 105 (D): -0.718 0.102 -0.740 -0.243 -1.843 0.550 RESID 106 (V): 3.079 0.162 -0.851 -1.033 -0.359 -0.756 RESID 107 (R): -0.251 0.221 -1.297 -0.463 1.229 0.477 RESID 108 (V): 1.390 0.234 -0.157 -1.228 0.908 0.032 RESID 109 (T): -1.271 0.189 -2.789 -0.657 0.264 0.299 RESID 110 (D): -3.994 0.165 -0.030 -0.912 0.938 -0.537 RESID 111 (N): -1.497 -0.061 0.243 0.076 -0.710 0.702 RESID 112 (E): ----- -0.130 -1.264 -0.539 -0.170 ----- RESID 113 (D): 2.079 -0.090 0.811 1.175 -0.132 -0.017 RESID 114 (E): 1.729 -0.051 0.740 -0.280 0.152 -0.369 RESID 115 (A): -0.627 -0.242 -0.757 0.609 0.230 0.332 RESID 116 (K): -2.698 -0.223 -0.415 0.951 0.225 0.503 RESID 117 (K): 1.863 -0.172 -0.060 0.614 0.448 0.022 RESID 118 (R): -3.415 0.035 0.341 -0.910 0.133 0.660 RESID 119 (L): 0.172 0.011 -1.058 -0.135 0.250 0.510 RESID 120 (K): -1.357 -0.099 -0.087 0.849 -0.071 0.353 RESID 121 (E): ----- -0.012 -1.116 -0.355 0.316 ----- RESID 122 (L): 0.486 0.082 -0.517 -0.225 -0.248 0.437 RESID 123 (L): -0.928 0.081 -0.635 -1.321 0.094 0.075 RESID 124 (E): 0.423 -0.060 0.188 -0.468 0.257 -0.299 RESID 125 (K): 1.799 -0.215 2.408 1.473 -0.908 0.084 RESID 126 (V): 2.764 0.358 1.697 -0.103 1.843 0.249 RESID 127 (G): 3.179 ----- 1.309 0.015 ----- 0.432 RESID 128 (S): -0.629 -0.120 0.308 1.034 1.880 -0.467 RESID 129 (L): 0.200 0.000 -0.045 0.045 -0.642 0.713 RESID 130 (E): 3.472 0.287 0.628 -0.510 2.692 -0.268 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 112 Average Difference: 0.169 +/- 2.412 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 120 Average Difference: 0.004 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 120 Average Difference: 0.291 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 126 Average Difference: 0.081 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 121 Average Difference: 0.010 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 112 Average Difference: -0.134 +/- 0.381 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.668 0.651 RESID 3 (T): HA 4.820 4.820 4.637 0.183 RESID 3 (T): C 172.374 172.374 173.559 -1.185 RESID 3 (T): CA 62.760 62.760 63.293 -0.533 RESID 3 (T): CB 71.441 71.441 70.316 1.125 RESID 4 (V): N 126.881 126.881 126.506 0.375 RESID 4 (V): HA 4.568 4.568 4.661 -0.093 RESID 4 (V): C 173.116 173.116 174.029 -0.913 RESID 4 (V): CA 60.455 60.455 61.144 -0.689 RESID 4 (V): CB 33.800 33.800 33.339 0.461 RESID 4 (V): H 9.097 9.097 8.886 0.211 RESID 5 (V): N 127.172 127.172 124.565 2.607 RESID 5 (V): HA 4.887 4.887 5.322 -0.435 RESID 5 (V): C 174.091 174.091 175.070 -0.979 RESID 5 (V): CA 60.118 60.118 59.689 0.429 RESID 5 (V): CB 32.935 32.935 33.036 -0.101 RESID 5 (V): H 8.811 8.811 8.826 -0.015 RESID 6 (I): N 127.577 127.577 128.776 -1.199 RESID 6 (I): HA 4.620 4.620 4.500 0.120 RESID 6 (I): C 173.328 173.328 175.357 -2.029 RESID 6 (I): CA 59.832 59.832 59.690 0.142 RESID 6 (I): CB 39.930 39.930 38.545 1.385 RESID 6 (I): H 9.210 9.210 8.873 0.337 RESID 7 (V): N 129.024 129.024 129.630 -0.606 RESID 7 (V): HA 4.805 4.805 4.779 0.026 RESID 7 (V): C 173.561 173.561 175.217 -1.656 RESID 7 (V): CA 60.849 60.849 61.303 -0.454 RESID 7 (V): CB 32.360 32.360 30.856 1.504 RESID 7 (V): H 9.294 9.294 8.256 1.038 RESID 8 (V): N 125.318 125.318 129.055 -3.737 RESID 8 (V): HA 5.396 5.396 5.529 -0.133 RESID 8 (V): C 175.723 175.723 175.439 0.284 RESID 8 (V): CA 59.617 59.617 59.543 0.074 RESID 8 (V): CB 34.915 34.915 35.217 -0.302 RESID 8 (V): H 8.898 8.898 8.435 0.463 RESID 9 (S): N 116.544 116.544 117.229 -0.685 RESID 9 (S): HA 4.724 4.724 4.840 -0.116 RESID 9 (S): C 174.552 174.552 174.356 0.196 RESID 9 (S): CA 57.419 57.419 57.370 0.049 RESID 9 (S): CB 64.998 64.998 65.952 -0.954 RESID 9 (S): H 7.833 7.833 8.145 -0.312 RESID 10 (N): HA 4.912 4.912 4.608 0.304 RESID 10 (N): C 176.170 176.170 174.359 1.811 RESID 10 (N): CA 54.141 54.141 56.138 -1.997 RESID 10 (N): CB 38.626 38.626 38.861 -0.235 RESID 11 (D): N 120.164 120.164 117.939 2.225 RESID 11 (D): HA 4.843 4.843 4.862 -0.019 RESID 11 (D): C 176.148 176.148 175.700 0.448 RESID 11 (D): CA 52.620 52.620 52.360 0.260 RESID 11 (D): CB 42.631 42.631 42.891 -0.260 RESID 11 (D): H 8.142 8.142 7.657 0.485 RESID 12 (E): N 127.184 127.184 124.885 2.299 RESID 12 (E): HA 3.853 3.853 4.076 -0.223 RESID 12 (E): C 177.853 177.853 177.937 -0.084 RESID 12 (E): CA 59.547 59.547 59.433 0.114 RESID 12 (E): CB 29.819 29.819 29.980 -0.161 RESID 12 (E): H 9.152 9.152 8.883 0.269 RESID 13 (R): N 119.026 119.026 118.214 0.812 RESID 13 (R): HA 4.103 4.103 4.131 -0.028 RESID 13 (R): C 179.151 179.151 178.865 0.286 RESID 13 (R): CA 58.943 58.943 58.776 0.168 RESID 13 (R): CB 28.757 28.757 30.090 -1.333 RESID 13 (R): H 8.389 8.389 7.726 0.663 RESID 14 (I): N 119.238 119.238 120.812 -1.574 RESID 14 (I): HA 3.601 3.601 3.784 -0.183 RESID 14 (I): C 177.905 177.905 178.061 -0.156 RESID 14 (I): CA 64.666 64.666 64.909 -0.243 RESID 14 (I): CB 36.780 36.780 37.870 -1.090 RESID 14 (I): H 7.254 7.254 7.594 -0.340 RESID 15 (L): N 117.008 117.008 119.908 -2.900 RESID 15 (L): HA 3.921 3.921 4.080 -0.159 RESID 15 (L): C 178.062 178.062 179.053 -0.991 RESID 15 (L): CA 58.411 58.411 58.381 0.030 RESID 15 (L): CB 41.169 41.169 41.527 -0.358 RESID 15 (L): H 7.412 7.412 7.570 -0.158 RESID 16 (E): N 117.637 117.637 119.143 -1.506 RESID 16 (E): HA 3.701 3.701 3.794 -0.093 RESID 16 (E): C 179.182 179.182 178.792 0.390 RESID 16 (E): CA 59.417 59.417 59.709 -0.292 RESID 16 (E): CB 29.459 29.459 29.502 -0.043 RESID 16 (E): H 7.981 7.981 8.100 -0.119 RESID 17 (E): N 119.759 119.759 120.355 -0.596 RESID 17 (E): HA 4.016 4.016 4.219 -0.203 RESID 17 (E): C 179.949 179.949 179.260 0.689 RESID 17 (E): CA 59.195 59.195 59.059 0.137 RESID 17 (E): CB 29.540 29.540 29.384 0.156 RESID 17 (E): H 8.248 8.248 8.050 0.198 RESID 18 (L): N 119.764 119.764 119.539 0.225 RESID 18 (L): HA 4.081 4.081 4.210 -0.129 RESID 18 (L): C 177.620 177.620 179.212 -1.592 RESID 18 (L): CA 57.678 57.678 57.613 0.065 RESID 18 (L): CB 41.110 41.110 41.704 -0.594 RESID 18 (L): H 8.486 8.486 7.892 0.594 RESID 19 (L): N 123.102 123.102 121.278 1.824 RESID 19 (L): HA 3.662 3.662 3.668 -0.006 RESID 19 (L): C 178.343 178.343 178.243 0.100 RESID 19 (L): CA 59.236 59.236 58.250 0.986 RESID 19 (L): CB 40.651 40.651 41.034 -0.383 RESID 19 (L): H 7.870 7.870 8.144 -0.274 RESID 20 (E): N 117.884 117.884 118.779 -0.895 RESID 20 (E): HA 3.904 3.904 3.955 -0.051 RESID 20 (E): C 177.707 177.707 179.457 -1.750 RESID 20 (E): CA 59.392 59.392 59.521 -0.129 RESID 20 (E): CB 28.977 28.977 29.376 -0.399 RESID 20 (E): H 7.497 7.497 7.866 -0.369 RESID 21 (V): N 117.709 117.709 120.026 -2.317 RESID 21 (V): HA 3.624 3.624 3.705 -0.081 RESID 21 (V): C 178.523 178.523 178.012 0.511 RESID 21 (V): CA 66.197 66.197 66.198 -0.001 RESID 21 (V): CB 31.147 31.147 31.786 -0.639 RESID 21 (V): H 7.514 7.514 7.273 0.241 RESID 22 (V): N 121.233 121.233 119.234 1.999 RESID 22 (V): HA 3.446 3.446 3.716 -0.270 RESID 22 (V): C 176.868 176.868 178.147 -1.279 RESID 22 (V): CA 67.013 67.013 66.186 0.827 RESID 22 (V): CB 31.314 31.314 31.147 0.167 RESID 22 (V): H 7.863 7.863 7.926 -0.063 RESID 23 (L): N 118.101 118.101 119.138 -1.037 RESID 23 (L): HA 4.065 4.065 3.999 0.066 RESID 23 (L): C 179.701 179.701 178.277 1.424 RESID 23 (L): CA 57.296 57.296 57.877 -0.581 RESID 23 (L): CB 41.704 41.704 41.914 -0.210 RESID 23 (L): H 8.151 8.151 8.525 -0.374 RESID 24 (K): N 114.622 114.622 116.355 -1.733 RESID 24 (K): HA 4.137 4.137 4.131 0.006 RESID 24 (K): C 178.062 178.062 178.967 -0.905 RESID 24 (K): CA 57.368 57.368 58.216 -0.848 RESID 24 (K): CB 32.594 32.594 31.925 0.669 RESID 24 (K): H 7.823 7.823 7.458 0.365 RESID 25 (S): N 115.474 115.474 116.583 -1.109 RESID 25 (S): HA 4.377 4.377 4.227 0.150 RESID 25 (S): C 174.520 174.520 174.656 -0.136 RESID 25 (S): CA 61.049 61.049 60.855 0.194 RESID 25 (S): CB 63.777 63.777 63.768 0.009 RESID 25 (S): H 7.798 7.798 7.755 0.043 RESID 26 (D): N 117.424 117.424 117.759 -0.335 RESID 26 (D): HA 4.886 4.886 4.970 -0.084 RESID 26 (D): C 173.521 173.521 173.917 -0.396 RESID 26 (D): CA 52.048 52.048 52.508 -0.460 RESID 26 (D): CB 42.202 42.202 42.934 -0.732 RESID 26 (D): H 7.990 7.990 7.670 0.320 RESID 27 (P): HA 4.645 4.645 4.721 -0.076 RESID 27 (P): C 177.016 177.016 176.891 0.125 RESID 27 (P): CA 63.601 63.601 63.850 -0.249 RESID 27 (P): CB 32.173 32.173 32.652 -0.479 RESID 28 (N): N 115.839 115.839 115.916 -0.077 RESID 28 (N): HA 4.692 4.692 4.753 -0.061 RESID 28 (N): C 175.701 175.701 175.543 0.158 RESID 28 (N): CA 53.472 53.472 53.117 0.355 RESID 28 (N): CB 39.213 39.213 39.221 -0.008 RESID 28 (N): H 8.608 8.608 8.073 0.535 RESID 29 (V): N 120.770 120.770 121.188 -0.418 RESID 29 (V): HA 3.815 3.815 3.741 0.074 RESID 29 (V): C 175.023 175.023 176.029 -1.006 RESID 29 (V): CA 62.552 62.552 63.991 -1.439 RESID 29 (V): CB 32.147 32.147 32.222 -0.075 RESID 29 (V): H 7.428 7.428 8.134 -0.706 RESID 30 (K): N 127.345 127.345 129.852 -2.507 RESID 30 (K): HA 4.479 4.479 4.322 0.157 RESID 30 (K): C 174.777 174.777 175.619 -0.842 RESID 30 (K): CA 55.204 55.204 54.956 0.248 RESID 30 (K): CB 31.949 31.949 30.833 1.116 RESID 30 (K): H 8.457 8.457 8.185 0.272 RESID 31 (T): N 113.552 113.552 116.246 -2.694 RESID 31 (T): HA 5.723 5.723 4.795 0.928 RESID 31 (T): C 174.593 174.593 174.647 -0.054 RESID 31 (T): CA 59.030 59.030 61.459 -2.429 RESID 31 (T): CB 72.206 72.206 69.228 2.978 RESID 31 (T): H 8.164 8.164 8.141 0.023 RESID 32 (V): N 119.206 119.206 127.109 -7.903 RESID 32 (V): HA 4.405 4.405 4.384 0.021 RESID 32 (V): C 172.663 172.663 174.331 -1.668 RESID 32 (V): CA 61.072 61.072 61.846 -0.774 RESID 32 (V): CB 35.051 35.051 35.259 -0.208 RESID 32 (V): H 8.615 8.615 9.146 -0.531 RESID 33 (R): N 130.278 130.278 128.882 1.396 RESID 33 (R): HA 5.331 5.331 4.797 0.534 RESID 33 (R): C 173.836 173.836 175.531 -1.695 RESID 33 (R): CA 54.150 54.150 55.778 -1.628 RESID 33 (R): CB 30.028 30.028 30.511 -0.483 RESID 33 (R): H 8.996 8.996 8.932 0.064 RESID 34 (T): N 121.695 121.695 120.344 1.351 RESID 34 (T): HA 4.483 4.483 4.444 0.039 RESID 34 (T): C 169.769 169.769 174.616 -4.847 RESID 34 (T): CA 60.814 60.814 61.898 -1.083 RESID 34 (T): CB 67.402 67.402 69.530 -2.128 RESID 34 (T): H 8.126 8.126 8.912 -0.786 RESID 35 (D): N 122.198 122.198 120.212 1.986 RESID 35 (D): HA 4.824 4.824 4.349 0.475 RESID 35 (D): C 174.790 174.790 174.458 0.332 RESID 35 (D): CA 53.386 53.386 55.623 -2.237 RESID 35 (D): CB 41.848 41.848 39.896 1.952 RESID 35 (D): H 7.983 7.983 8.114 -0.131 RESID 36 (D): N 121.091 121.091 118.136 2.955 RESID 36 (D): HA 4.593 4.593 4.708 -0.116 RESID 36 (D): C 176.189 176.189 176.652 -0.463 RESID 36 (D): CA 53.055 53.055 53.554 -0.499 RESID 36 (D): CB 42.159 42.159 42.330 -0.171 RESID 36 (D): H 8.157 8.157 7.951 0.206 RESID 37 (K): N 125.839 125.839 126.665 -0.826 RESID 37 (K): HA 3.722 3.722 3.992 -0.270 RESID 37 (K): C 176.870 176.870 178.354 -1.484 RESID 37 (K): CA 59.404 59.404 59.598 -0.194 RESID 37 (K): CB 32.394 32.394 32.806 -0.412 RESID 37 (K): H 8.843 8.843 8.670 0.173 RESID 38 (E): N 118.369 118.369 118.016 0.353 RESID 38 (E): HA 4.007 4.007 4.034 -0.027 RESID 38 (E): C 179.502 179.502 178.500 1.002 RESID 38 (E): CA 58.670 58.670 58.815 -0.145 RESID 38 (E): CB 28.474 28.474 28.971 -0.497 RESID 38 (E): H 8.182 8.182 8.317 -0.135 RESID 39 (K): N 121.722 121.722 121.147 0.575 RESID 39 (K): HA 4.165 4.165 4.304 -0.139 RESID 39 (K): C 178.500 178.500 178.664 -0.164 RESID 39 (K): CA 57.736 57.736 58.977 -1.241 RESID 39 (K): CB 31.138 31.138 32.535 -1.397 RESID 39 (K): H 7.524 7.524 7.616 -0.092 RESID 40 (V): N 117.199 117.199 119.059 -1.860 RESID 40 (V): HA 3.228 3.228 3.592 -0.364 RESID 40 (V): C 177.362 177.362 177.857 -0.495 RESID 40 (V): CA 67.642 67.642 66.754 0.888 RESID 40 (V): CB 30.903 30.903 31.593 -0.690 RESID 40 (V): H 7.883 7.883 7.446 0.437 RESID 41 (K): N 117.677 117.677 118.329 -0.652 RESID 41 (K): HA 3.442 3.442 3.459 -0.017 RESID 41 (K): C 177.686 177.686 178.859 -1.173 RESID 41 (K): CA 60.809 60.809 59.566 1.243 RESID 41 (K): CB 31.615 31.615 31.344 0.271 RESID 41 (K): H 7.567 7.567 7.861 -0.294 RESID 42 (E): N 118.369 118.369 118.719 -0.350 RESID 42 (E): HA 4.007 4.007 4.001 0.006 RESID 42 (E): C 179.725 179.725 178.983 0.742 RESID 42 (E): CA 59.069 59.069 59.419 -0.350 RESID 42 (E): CB 29.539 29.539 29.516 0.023 RESID 42 (E): H 7.634 7.634 7.475 0.159 RESID 43 (E): N 117.906 117.906 119.384 -1.478 RESID 43 (E): HA 4.183 4.183 4.157 0.026 RESID 43 (E): C 179.757 179.757 179.290 0.467 RESID 43 (E): CA 58.366 58.366 58.654 -0.287 RESID 43 (E): CB 28.841 28.841 29.651 -0.810 RESID 43 (E): H 8.162 8.162 7.668 0.494 RESID 44 (I): N 122.291 122.291 121.009 1.282 RESID 44 (I): HA 3.612 3.612 3.601 0.011 RESID 44 (I): C 177.101 177.101 177.594 -0.493 RESID 44 (I): CA 66.355 66.355 66.072 0.283 RESID 44 (I): CB 37.460 37.460 38.004 -0.544 RESID 44 (I): H 8.742 8.742 8.487 0.255 RESID 45 (E): N 119.892 119.892 120.233 -0.341 RESID 45 (E): HA 4.058 4.058 3.960 0.098 RESID 45 (E): C 178.991 178.991 178.819 0.172 RESID 45 (E): CA 59.665 59.665 59.997 -0.332 RESID 45 (E): CB 29.161 29.161 29.364 -0.203 RESID 45 (E): H 8.171 8.171 7.837 0.334 RESID 46 (K): N 118.064 118.064 118.557 -0.493 RESID 46 (K): HA 3.982 3.982 4.081 -0.099 RESID 46 (K): C 178.837 178.837 179.123 -0.286 RESID 46 (K): CA 59.741 59.741 59.014 0.727 RESID 46 (K): CB 32.443 32.443 32.260 0.183 RESID 46 (K): H 7.785 7.785 7.557 0.228 RESID 47 (A): N 121.817 121.817 121.566 0.251 RESID 47 (A): HA 4.031 4.031 4.047 -0.016 RESID 47 (A): C 179.859 179.859 179.396 0.463 RESID 47 (A): CA 55.295 55.295 54.933 0.362 RESID 47 (A): CB 17.656 17.656 18.402 -0.746 RESID 47 (A): H 8.123 8.123 7.930 0.193 RESID 48 (R): N 119.080 119.080 117.946 1.134 RESID 48 (R): HA 4.089 4.089 4.165 -0.076 RESID 48 (R): C 180.155 180.155 179.233 0.922 RESID 48 (R): CA 59.197 59.197 57.910 1.287 RESID 48 (R): CB 29.510 29.510 29.828 -0.318 RESID 48 (R): H 8.768 8.768 7.949 0.819 RESID 49 (K): N 119.951 119.951 119.260 0.691 RESID 49 (K): HA 4.039 4.039 4.122 -0.083 RESID 49 (K): C 178.288 178.288 178.667 -0.379 RESID 49 (K): CA 58.837 58.837 58.468 0.369 RESID 49 (K): CB 32.143 32.143 32.130 0.013 RESID 49 (K): H 8.037 8.037 7.895 0.142 RESID 50 (Q): N 115.284 115.284 117.998 -2.714 RESID 50 (Q): HA 4.342 4.342 4.294 0.048 RESID 50 (Q): C 176.180 176.180 176.578 -0.398 RESID 50 (Q): CA 55.741 55.741 56.037 -0.296 RESID 50 (Q): CB 29.565 29.565 29.347 0.218 RESID 50 (Q): H 7.740 7.740 7.755 -0.015 RESID 51 (G): N 109.725 109.725 107.526 2.199 RESID 51 (G): C 174.552 174.552 173.547 1.005 RESID 51 (G): CA 46.363 46.363 45.037 1.326 RESID 51 (G): H 8.027 8.027 7.736 0.291 RESID 52 (R): N 119.064 119.064 117.138 1.926 RESID 52 (R): HA 4.897 4.897 4.900 -0.003 RESID 52 (R): C 173.123 173.123 173.191 -0.068 RESID 52 (R): CA 52.247 52.247 52.408 -0.161 RESID 52 (R): CB 32.366 32.366 31.235 1.131 RESID 52 (R): H 7.969 7.969 7.986 -0.017 RESID 53 (P): HA 4.855 4.855 4.775 0.080 RESID 53 (P): C 174.069 174.069 175.770 -1.701 RESID 53 (P): CA 61.818 61.818 62.830 -1.012 RESID 53 (P): CB 32.060 32.060 32.665 -0.605 RESID 54 (I): N 116.301 116.301 121.073 -4.772 RESID 54 (I): HA 5.238 5.238 4.655 0.583 RESID 54 (I): C 171.709 171.709 173.806 -2.097 RESID 54 (I): CA 57.774 57.774 59.419 -1.645 RESID 54 (I): CB 41.558 41.558 41.373 0.185 RESID 54 (I): H 7.920 7.920 7.876 0.044 RESID 55 (V): N 126.302 126.302 129.516 -3.214 RESID 55 (V): HA 4.924 4.924 5.157 -0.233 RESID 55 (V): C 173.624 173.624 174.865 -1.241 RESID 55 (V): CA 59.795 59.795 60.849 -1.054 RESID 55 (V): CB 32.828 32.828 33.069 -0.241 RESID 55 (V): H 8.652 8.652 8.493 0.159 RESID 56 (I): N 127.503 127.503 126.892 0.611 RESID 56 (I): HA 4.664 4.664 4.812 -0.148 RESID 56 (I): C 173.479 173.479 174.849 -1.370 RESID 56 (I): CA 59.007 59.007 58.715 0.292 RESID 56 (I): CB 40.285 40.285 39.038 1.247 RESID 56 (I): H 9.124 9.124 8.442 0.682 RESID 57 (F): N 125.302 125.302 127.538 -2.236 RESID 57 (F): HA 5.216 5.216 5.293 -0.077 RESID 57 (F): C 174.536 174.536 175.601 -1.065 RESID 57 (F): CA 56.961 56.961 57.024 -0.063 RESID 57 (F): CB 40.429 40.429 39.755 0.674 RESID 57 (F): H 8.971 8.971 9.069 -0.098 RESID 58 (I): N 126.472 126.472 123.314 3.158 RESID 58 (I): HA 4.515 4.515 4.642 -0.127 RESID 58 (I): C 173.391 173.391 174.592 -1.201 RESID 58 (I): CA 59.090 59.090 59.867 -0.777 RESID 58 (I): CB 41.742 41.742 42.400 -0.658 RESID 58 (I): H 9.248 9.248 8.921 0.327 RESID 59 (R): N 124.681 124.681 124.583 0.098 RESID 59 (R): HA 4.929 4.929 5.304 -0.375 RESID 59 (R): C 178.521 178.521 177.703 0.818 RESID 59 (R): CA 55.742 55.742 54.418 1.324 RESID 59 (R): CB 30.918 30.918 33.346 -2.428 RESID 59 (R): H 8.587 8.587 8.570 0.017 RESID 60 (G): N 108.848 108.848 108.307 0.541 RESID 60 (G): C 174.775 174.775 174.680 0.095 RESID 60 (G): CA 46.967 46.967 47.299 -0.332 RESID 60 (G): H 7.732 7.732 8.408 -0.676 RESID 61 (A): N 120.877 120.877 122.508 -1.631 RESID 61 (A): HA 4.144 4.144 4.027 0.117 RESID 61 (A): C 177.769 177.769 178.865 -1.096 RESID 61 (A): CA 53.449 53.449 53.603 -0.154 RESID 61 (A): CB 18.371 18.371 18.530 -0.159 RESID 61 (A): H 7.852 7.852 8.327 -0.475 RESID 62 (Y): HA 4.800 4.800 4.297 0.503 RESID 62 (Y): CA 63.039 63.039 60.172 2.868 RESID 62 (Y): CB 37.440 37.440 37.905 -0.465 RESID 63 (E): HA 3.685 3.685 3.783 -0.098 RESID 63 (E): C 176.251 176.251 178.396 -2.145 RESID 63 (E): CA 59.258 59.258 59.511 -0.253 RESID 63 (E): CB 29.412 29.412 28.884 0.528 RESID 64 (E): N 119.209 119.209 120.129 -0.920 RESID 64 (E): HA 3.901 3.901 3.936 -0.035 RESID 64 (E): C 178.251 178.251 178.966 -0.715 RESID 64 (E): CA 59.212 59.212 58.800 0.412 RESID 64 (E): CB 28.645 28.645 28.797 -0.152 RESID 64 (E): H 8.878 8.878 8.054 0.824 RESID 65 (V): N 116.728 116.728 119.505 -2.777 RESID 65 (V): HA 3.982 3.982 3.750 0.232 RESID 65 (V): C 176.915 176.915 177.914 -0.999 RESID 65 (V): CA 64.609 64.609 66.287 -1.678 RESID 65 (V): CB 31.895 31.895 31.263 0.632 RESID 65 (V): H 7.652 7.652 8.263 -0.611 RESID 66 (V): N 119.462 119.462 119.064 0.398 RESID 66 (V): HA 3.314 3.314 3.670 -0.356 RESID 66 (V): C 177.142 177.142 177.836 -0.694 RESID 66 (V): CA 67.335 67.335 66.130 1.204 RESID 66 (V): CB 31.430 31.430 31.427 0.003 RESID 66 (V): H 7.896 7.896 7.688 0.208 RESID 67 (R): HA 3.628 3.628 4.038 -0.410 RESID 67 (R): C 177.841 177.841 178.176 -0.335 RESID 67 (R): CA 60.052 60.052 59.204 0.848 RESID 67 (R): CB 29.393 29.393 29.713 -0.320 RESID 68 (D): N 118.316 118.316 119.401 -1.085 RESID 68 (D): HA 4.361 4.361 4.546 -0.185 RESID 68 (D): C 178.945 178.945 178.576 0.369 RESID 68 (D): CA 57.311 57.311 58.030 -0.719 RESID 68 (D): CB 41.514 41.514 40.888 0.626 RESID 68 (D): H 7.625 7.625 7.740 -0.115 RESID 69 (I): N 119.231 119.231 120.675 -1.444 RESID 69 (I): HA 3.630 3.630 3.654 -0.024 RESID 69 (I): C 177.138 177.138 177.912 -0.774 RESID 69 (I): CA 64.540 64.540 65.487 -0.947 RESID 69 (I): CB 37.050 37.050 37.842 -0.792 RESID 69 (I): H 8.113 8.113 7.487 0.626 RESID 70 (V): N 120.164 120.164 119.703 0.461 RESID 70 (V): HA 3.417 3.417 3.503 -0.086 RESID 70 (V): C 177.079 177.079 177.908 -0.829 RESID 70 (V): CA 67.274 67.274 67.830 -0.556 RESID 70 (V): CB 31.258 31.258 31.329 -0.071 RESID 70 (V): H 8.478 8.478 8.226 0.252 RESID 71 (E): N 118.293 118.293 118.919 -0.626 RESID 71 (E): HA 4.054 4.054 3.956 0.098 RESID 71 (E): C 179.009 179.009 179.034 -0.025 RESID 71 (E): CA 59.416 59.416 59.700 -0.284 RESID 71 (E): CB 28.822 28.822 29.317 -0.494 RESID 71 (E): H 8.152 8.152 8.010 0.142 RESID 72 (Y): N 120.091 120.091 120.746 -0.655 RESID 72 (Y): HA 4.162 4.162 4.085 0.077 RESID 72 (Y): C 176.404 176.404 177.142 -0.738 RESID 72 (Y): CA 61.132 61.132 61.636 -0.504 RESID 72 (Y): CB 38.137 38.137 38.482 -0.345 RESID 72 (Y): H 7.959 7.959 7.723 0.236 RESID 73 (A): N 120.133 120.133 119.273 0.860 RESID 73 (A): HA 3.630 3.630 3.875 -0.245 RESID 73 (A): C 179.182 179.182 179.824 -0.642 RESID 73 (A): CA 55.112 55.112 54.996 0.116 RESID 73 (A): CB 18.191 18.191 18.276 -0.085 RESID 73 (A): H 8.604 8.604 8.390 0.214 RESID 74 (Q): N 115.553 115.553 116.566 -1.013 RESID 74 (Q): HA 4.138 4.138 4.108 0.030 RESID 74 (Q): C 180.595 180.595 178.547 2.048 RESID 74 (Q): CA 59.095 59.095 57.895 1.200 RESID 74 (Q): CB 28.575 28.575 28.405 0.170 RESID 74 (Q): H 8.619 8.619 7.991 0.628 RESID 75 (K): N 122.396 122.396 119.017 3.379 RESID 75 (K): HA 4.028 4.028 4.085 -0.057 RESID 75 (K): C 178.521 178.521 178.478 0.043 RESID 75 (K): CA 59.058 59.058 57.804 1.254 RESID 75 (K): CB 31.599 31.599 32.018 -0.419 RESID 75 (K): H 8.123 8.123 7.540 0.583 RESID 76 (E): N 116.294 116.294 116.369 -0.075 RESID 76 (E): HA 4.099 4.099 4.207 -0.108 RESID 76 (E): C 175.957 175.957 177.024 -1.067 RESID 76 (E): CA 55.605 55.605 55.904 -0.299 RESID 76 (E): CB 29.824 29.824 29.535 0.289 RESID 76 (E): H 7.450 7.450 7.617 -0.167 RESID 77 (G): N 107.446 107.446 107.841 -0.395 RESID 77 (G): C 174.520 174.520 174.536 -0.016 RESID 77 (G): CA 45.807 45.807 45.786 0.021 RESID 77 (G): H 7.763 7.763 7.400 0.363 RESID 78 (L): N 120.179 120.179 118.453 1.726 RESID 78 (L): HA 4.388 4.388 4.404 -0.016 RESID 78 (L): C 175.914 175.914 176.105 -0.191 RESID 78 (L): CA 53.472 53.472 53.546 -0.074 RESID 78 (L): CB 41.889 41.889 42.990 -1.101 RESID 78 (L): H 7.930 7.930 7.918 0.012 RESID 79 (R): N 122.207 122.207 123.104 -0.897 RESID 79 (R): HA 4.397 4.397 4.235 0.162 RESID 79 (R): C 174.960 174.960 174.542 0.418 RESID 79 (R): CA 55.648 55.648 55.282 0.366 RESID 79 (R): CB 30.476 30.476 29.383 1.093 RESID 79 (R): H 8.241 8.241 8.095 0.146 RESID 80 (V): N 123.333 123.333 126.359 -3.026 RESID 80 (V): HA 5.295 5.295 4.453 0.842 RESID 80 (V): C 174.048 174.048 174.110 -0.062 RESID 80 (V): CA 60.041 60.041 61.093 -1.052 RESID 80 (V): CB 34.305 34.305 32.343 1.962 RESID 80 (V): H 8.359 8.359 8.452 -0.093 RESID 81 (L): N 128.719 128.719 130.517 -1.798 RESID 81 (L): HA 5.104 5.104 5.177 -0.073 RESID 81 (L): C 174.484 174.484 174.180 0.304 RESID 81 (L): CA 54.120 54.120 53.955 0.165 RESID 81 (L): CB 44.955 44.955 45.473 -0.518 RESID 81 (L): H 8.650 8.650 8.843 -0.193 RESID 82 (V): N 122.487 122.487 128.168 -5.681 RESID 82 (V): HA 5.097 5.097 4.699 0.398 RESID 82 (V): C 174.525 174.525 173.986 0.539 RESID 82 (V): CA 60.285 60.285 60.164 0.121 RESID 82 (V): CB 34.789 34.789 33.101 1.688 RESID 82 (V): H 8.781 8.781 8.840 -0.059 RESID 83 (I): N 128.082 128.082 130.550 -2.468 RESID 83 (I): HA 4.930 4.930 5.009 -0.079 RESID 83 (I): C 172.925 172.925 174.529 -1.604 RESID 83 (I): CA 59.941 59.941 60.178 -0.237 RESID 83 (I): CB 40.186 40.186 38.022 2.164 RESID 83 (I): H 9.527 9.527 8.571 0.956 RESID 84 (K): N 128.493 128.493 126.437 2.056 RESID 84 (K): HA 5.048 5.048 5.382 -0.334 RESID 84 (K): C 174.027 174.027 175.278 -1.251 RESID 84 (K): CA 53.253 53.253 54.082 -0.829 RESID 84 (K): CB 34.652 34.652 36.491 -1.839 RESID 84 (K): H 8.721 8.721 8.856 -0.135 RESID 85 (V): N 126.729 126.729 122.613 4.116 RESID 85 (V): HA 4.736 4.736 4.159 0.577 RESID 85 (V): C 175.935 175.935 174.883 1.052 RESID 85 (V): CA 60.200 60.200 62.202 -2.002 RESID 85 (V): CB 30.847 30.847 32.590 -1.743 RESID 85 (V): H 8.643 8.643 7.844 0.799 RESID 86 (A): N 132.930 132.930 128.815 4.115 RESID 86 (A): HA 4.430 4.430 4.658 -0.228 RESID 86 (A): C 175.635 175.635 176.915 -1.280 RESID 86 (A): CA 51.504 51.504 52.014 -0.510 RESID 86 (A): CB 20.821 20.821 20.781 0.040 RESID 86 (A): H 8.835 8.835 8.128 0.707 RESID 87 (Q): N 118.719 118.719 121.780 -3.061 RESID 87 (Q): HA 4.469 4.469 4.785 -0.316 RESID 87 (Q): C 175.949 175.949 175.879 0.070 RESID 87 (Q): CA 55.260 55.260 56.602 -1.342 RESID 87 (Q): CB 30.432 30.432 29.990 0.442 RESID 87 (Q): H 8.570 8.570 8.680 -0.110 RESID 88 (D): HA 4.480 4.480 4.691 -0.211 RESID 88 (D): CA 55.454 55.454 54.131 1.323 RESID 88 (D): CB 41.204 41.204 41.565 -0.361 RESID 89 (Q): HA 4.047 4.047 4.563 -0.516 RESID 89 (Q): CA 56.687 56.687 55.720 0.967 RESID 89 (Q): CB 27.850 27.850 30.880 -3.030 RESID 92 (L): N 125.291 125.291 120.959 4.332 RESID 92 (L): HA 4.201 4.201 4.401 -0.200 RESID 92 (L): CA 55.057 55.057 57.509 -2.452 RESID 92 (L): CB 42.046 42.046 42.017 0.028 RESID 92 (L): H 8.277 8.277 8.003 0.274 RESID 93 (E): CB 29.756 29.756 29.354 0.402 RESID 94 (R): HA 4.049 4.049 4.151 -0.102 RESID 94 (R): C 178.544 178.544 178.233 0.311 RESID 94 (R): CA 58.607 58.607 58.687 -0.080 RESID 94 (R): CB 29.614 29.614 29.836 -0.222 RESID 95 (F): N 117.407 117.407 119.864 -2.457 RESID 95 (F): HA 4.375 4.375 4.202 0.173 RESID 95 (F): CA 60.231 60.231 61.477 -1.246 RESID 95 (F): CB 37.942 37.942 39.257 -1.315 RESID 95 (F): H 8.419 8.419 7.670 0.749 RESID 96 (Y): HA 3.808 3.808 4.004 -0.196 RESID 96 (Y): C 177.728 177.728 177.405 0.323 RESID 96 (Y): CA 63.156 63.156 61.767 1.389 RESID 96 (Y): CB 37.700 37.700 38.457 -0.757 RESID 97 (E): N 119.054 119.054 118.065 0.989 RESID 97 (E): HA 4.063 4.063 3.729 0.334 RESID 97 (E): C 179.071 179.071 178.785 0.286 RESID 97 (E): CA 58.760 58.760 59.817 -1.057 RESID 97 (E): CB 29.172 29.172 29.329 -0.157 RESID 97 (E): H 7.858 7.858 7.924 -0.066 RESID 98 (Q): N 119.385 119.385 118.689 0.696 RESID 98 (Q): HA 3.901 3.901 4.039 -0.138 RESID 98 (Q): C 177.599 177.599 178.367 -0.768 RESID 98 (Q): CA 58.311 58.311 58.151 0.160 RESID 98 (Q): CB 27.766 27.766 27.791 -0.025 RESID 98 (Q): H 7.747 7.747 7.791 -0.044 RESID 99 (L): N 118.348 118.348 119.211 -0.863 RESID 99 (L): HA 4.019 4.019 3.790 0.229 RESID 99 (L): C 178.669 178.669 178.577 0.092 RESID 99 (L): CA 57.430 57.430 58.082 -0.652 RESID 99 (L): CB 41.503 41.503 41.266 0.237 RESID 99 (L): H 7.891 7.891 7.529 0.362 RESID 100 (K): N 118.332 118.332 118.826 -0.494 RESID 100 (K): HA 4.509 4.509 4.131 0.378 RESID 100 (K): C 180.846 180.846 178.939 1.907 RESID 100 (K): CA 59.088 59.088 59.016 0.072 RESID 100 (K): CB 32.269 32.269 32.207 0.062 RESID 100 (K): H 7.560 7.560 7.296 0.264 RESID 101 (K): N 121.944 121.944 117.955 3.989 RESID 101 (K): HA 4.072 4.072 4.048 0.024 RESID 101 (K): C 177.707 177.707 178.185 -0.478 RESID 101 (K): CA 58.871 58.871 58.430 0.441 RESID 101 (K): CB 32.095 32.095 32.219 -0.124 RESID 101 (K): H 7.959 7.959 7.579 0.380 RESID 102 (D): N 118.788 118.788 117.905 0.883 RESID 102 (D): HA 4.694 4.694 4.451 0.243 RESID 102 (D): C 176.359 176.359 177.468 -1.109 RESID 102 (D): CA 54.579 54.579 55.553 -0.974 RESID 102 (D): CB 40.574 40.574 41.638 -1.064 RESID 102 (D): H 7.893 7.893 7.709 0.184 RESID 103 (G): N 107.024 107.024 105.101 1.923 RESID 103 (G): C 174.328 174.328 174.257 0.071 RESID 103 (G): CA 45.345 45.345 44.694 0.652 RESID 103 (G): H 7.866 7.866 7.869 -0.003 RESID 104 (V): N 123.060 123.060 122.652 0.408 RESID 104 (V): HA 3.973 3.973 3.844 0.129 RESID 104 (V): C 175.023 175.023 175.080 -0.057 RESID 104 (V): CA 61.878 61.878 62.798 -0.920 RESID 104 (V): CB 32.088 32.088 31.237 0.851 RESID 104 (V): H 7.955 7.955 7.753 0.202 RESID 105 (D): N 127.987 127.987 128.385 -0.398 RESID 105 (D): HA 4.575 4.575 4.607 -0.032 RESID 105 (D): C 173.624 173.624 174.508 -0.884 RESID 105 (D): CA 54.087 54.087 54.264 -0.177 RESID 105 (D): CB 40.660 40.660 42.747 -2.087 RESID 105 (D): H 8.399 8.399 8.121 0.278 RESID 106 (V): N 125.798 125.798 118.368 7.430 RESID 106 (V): HA 4.815 4.815 4.971 -0.156 RESID 106 (V): C 174.902 174.902 175.162 -0.260 RESID 106 (V): CA 60.194 60.194 60.038 0.156 RESID 106 (V): CB 34.179 34.179 33.276 0.903 RESID 106 (V): H 7.550 7.550 7.986 -0.436 RESID 107 (R): N 128.099 128.099 128.431 -0.332 RESID 107 (R): HA 4.876 4.876 4.767 0.109 RESID 107 (R): C 173.815 173.815 175.071 -1.256 RESID 107 (R): CA 53.386 53.386 54.509 -1.123 RESID 107 (R): CB 31.195 31.195 31.241 -0.046 RESID 107 (R): H 9.132 9.132 8.730 0.402 RESID 108 (V): N 123.979 123.979 121.627 2.352 RESID 108 (V): HA 4.942 4.942 5.165 -0.223 RESID 108 (V): C 175.854 175.854 176.466 -0.612 RESID 108 (V): CA 60.017 60.017 60.530 -0.513 RESID 108 (V): CB 32.844 32.844 32.817 0.027 RESID 108 (V): H 8.561 8.561 8.633 -0.072 RESID 109 (T): N 120.144 120.144 115.309 4.835 RESID 109 (T): HA 4.815 4.815 4.397 0.418 RESID 109 (T): C 171.867 171.867 175.719 -3.852 RESID 109 (T): CA 59.613 59.613 62.762 -3.149 RESID 109 (T): CB 69.720 69.720 69.742 -0.022 RESID 109 (T): H 8.803 8.803 8.521 0.282 RESID 110 (D): N 123.212 123.212 121.548 1.664 RESID 110 (D): HA 4.969 4.969 4.372 0.597 RESID 110 (D): C 175.739 175.739 175.052 0.687 RESID 110 (D): CA 53.243 53.243 56.784 -3.541 RESID 110 (D): CB 41.351 41.351 39.523 1.827 RESID 110 (D): H 8.363 8.363 8.732 -0.369 RESID 111 (N): N 116.298 116.298 119.968 -3.670 RESID 111 (N): HA 4.876 4.876 4.724 0.152 RESID 111 (N): C 174.756 174.756 176.180 -1.424 RESID 111 (N): CA 52.132 52.132 53.256 -1.124 RESID 111 (N): CB 40.765 40.765 39.190 1.575 RESID 111 (N): H 8.085 8.085 8.102 -0.017 RESID 112 (E): HA 3.848 3.848 3.967 -0.119 RESID 112 (E): C 177.016 177.016 177.767 -0.751 RESID 112 (E): CA 59.480 59.480 60.265 -0.785 RESID 112 (E): CB 29.674 29.674 29.522 0.152 RESID 113 (D): N 121.033 121.033 119.288 1.745 RESID 113 (D): HA 4.413 4.413 4.500 -0.087 RESID 113 (D): C 178.988 178.988 178.571 0.417 RESID 113 (D): CA 57.855 57.855 57.278 0.577 RESID 113 (D): CB 40.502 40.502 40.255 0.247 RESID 113 (D): H 8.219 8.219 8.670 -0.451 RESID 114 (E): N 121.280 121.280 119.293 1.987 RESID 114 (E): HA 4.065 4.065 4.174 -0.109 RESID 114 (E): C 178.776 178.776 178.195 0.581 RESID 114 (E): CA 58.714 58.714 58.482 0.232 RESID 114 (E): CB 29.213 29.213 29.000 0.212 RESID 114 (E): H 8.296 8.296 8.631 -0.335 RESID 115 (A): N 120.924 120.924 122.527 -1.603 RESID 115 (A): HA 3.838 3.838 4.100 -0.262 RESID 115 (A): C 178.502 178.502 179.337 -0.835 RESID 115 (A): CA 55.638 55.638 55.338 0.300 RESID 115 (A): CB 18.497 18.497 18.417 0.080 RESID 115 (A): H 7.853 7.853 7.483 0.370 RESID 116 (K): N 116.616 116.616 117.824 -1.208 RESID 116 (K): HA 3.719 3.719 3.983 -0.264 RESID 116 (K): C 178.097 178.097 178.494 -0.397 RESID 116 (K): CA 60.752 60.752 59.203 1.550 RESID 116 (K): CB 32.555 32.555 31.883 0.672 RESID 116 (K): H 8.091 8.091 7.963 0.128 RESID 117 (K): N 118.990 118.990 120.519 -1.529 RESID 117 (K): HA 3.911 3.911 3.981 -0.070 RESID 117 (K): C 179.186 179.186 179.049 0.137 RESID 117 (K): CA 59.571 59.571 59.334 0.237 RESID 117 (K): CB 32.520 32.520 32.383 0.137 RESID 117 (K): H 7.742 7.742 7.546 0.196 RESID 118 (R): N 117.441 117.441 119.149 -1.708 RESID 118 (R): HA 4.140 4.140 4.283 -0.143 RESID 118 (R): C 178.921 178.921 179.149 -0.228 RESID 118 (R): CA 57.671 57.671 58.526 -0.855 RESID 118 (R): CB 29.661 29.661 29.697 -0.036 RESID 118 (R): H 8.468 8.468 7.559 0.909 RESID 119 (L): N 120.100 120.100 120.180 -0.080 RESID 119 (L): HA 3.960 3.960 3.855 0.105 RESID 119 (L): C 177.554 177.554 178.724 -1.170 RESID 119 (L): CA 57.881 57.881 58.235 -0.354 RESID 119 (L): CB 41.889 41.889 41.514 0.375 RESID 119 (L): H 8.322 8.322 8.201 0.120 RESID 120 (K): N 118.238 118.238 119.101 -0.863 RESID 120 (K): HA 3.822 3.822 3.968 -0.146 RESID 120 (K): C 178.703 178.703 179.109 -0.406 RESID 120 (K): CA 60.346 60.346 59.383 0.963 RESID 120 (K): CB 32.236 32.236 32.345 -0.109 RESID 120 (K): H 7.990 7.990 7.590 0.400 RESID 121 (E): HA 4.022 4.022 4.338 -0.316 RESID 121 (E): C 177.769 177.769 179.216 -1.447 RESID 121 (E): CA 58.922 58.922 58.873 0.049 RESID 121 (E): CB 29.454 29.454 29.624 -0.170 RESID 122 (L): N 119.454 119.454 119.539 -0.085 RESID 122 (L): HA 4.133 4.133 4.030 0.103 RESID 122 (L): C 178.991 178.991 178.346 0.645 RESID 122 (L): CA 57.326 57.326 57.366 -0.040 RESID 122 (L): CB 41.679 41.679 41.818 -0.139 RESID 122 (L): H 7.930 7.930 7.960 -0.030 RESID 123 (L): N 117.862 117.862 117.193 0.669 RESID 123 (L): HA 4.067 4.067 4.106 -0.039 RESID 123 (L): C 179.178 179.178 178.984 0.194 RESID 123 (L): CA 56.920 56.920 57.318 -0.398 RESID 123 (L): CB 41.210 41.210 41.907 -0.698 RESID 123 (L): H 8.095 8.095 7.609 0.486 RESID 124 (E): N 118.975 118.975 117.349 1.626 RESID 124 (E): HA 4.129 4.129 4.072 0.057 RESID 124 (E): C 177.777 177.777 177.139 0.638 RESID 124 (E): CA 58.087 58.087 58.572 -0.485 RESID 124 (E): CB 29.540 29.540 29.875 -0.335 RESID 124 (E): H 7.930 7.930 8.117 -0.187 RESID 125 (K): N 118.933 118.933 116.101 2.832 RESID 125 (K): HA 4.337 4.337 4.321 0.016 RESID 125 (K): C 178.188 178.188 176.224 1.964 RESID 125 (K): CA 56.980 56.980 56.756 0.224 RESID 125 (K): CB 32.608 32.608 34.068 -1.460 RESID 125 (K): H 7.729 7.729 7.418 0.311 RESID 126 (V): N 117.933 117.933 114.010 3.923 RESID 126 (V): HA 4.022 4.022 4.202 -0.180 RESID 126 (V): C 176.947 176.947 175.280 1.667 RESID 126 (V): CA 63.641 63.641 62.602 1.039 RESID 126 (V): CB 31.859 31.859 33.363 -1.504 RESID 126 (V): H 8.044 8.044 8.061 -0.017 RESID 127 (G): N 109.813 109.813 107.264 2.549 RESID 127 (G): C 174.264 174.264 174.171 0.093 RESID 127 (G): CA 45.279 45.279 44.873 0.405 RESID 127 (G): H 8.279 8.279 7.785 0.494 RESID 128 (S): N 115.185 115.185 115.733 -0.548 RESID 128 (S): HA 4.462 4.462 4.680 -0.218 RESID 128 (S): C 174.775 174.775 173.743 1.032 RESID 128 (S): CA 58.739 58.739 57.888 0.851 RESID 128 (S): CB 63.850 63.850 64.738 -0.888 RESID 128 (S): H 8.048 8.048 7.904 0.144 RESID 129 (L): N 123.060 123.060 122.369 0.691 RESID 129 (L): HA 4.298 4.298 4.188 0.110 RESID 129 (L): C 177.313 177.313 176.092 1.221 RESID 129 (L): CA 55.158 55.158 55.284 -0.126 RESID 129 (L): CB 41.837 41.837 42.207 -0.370 RESID 129 (L): H 8.147 8.147 8.198 -0.051 RESID 130 (E): N 120.088 120.088 125.991 -5.903 RESID 130 (E): HA 4.181 4.181 4.347 -0.166 RESID 130 (E): C 176.148 176.148 175.923 0.225 RESID 130 (E): CA 56.726 56.726 57.668 -0.942 RESID 130 (E): CB 30.026 30.026 29.007 1.019 RESID 130 (E): H 8.242 8.242 8.701 -0.459 N HA C CA CB H RESID 3 (T): ----- 0.183 -1.185 -0.533 1.125 ----- RESID 4 (V): 0.375 -0.093 -0.913 -0.689 0.461 0.211 RESID 5 (V): 2.607 -0.435 -0.979 0.429 -0.101 -0.015 RESID 6 (I): -1.199 0.120 -2.029 0.142 1.385 0.337 RESID 7 (V): -0.606 0.026 -1.656 -0.454 1.504 1.038 RESID 8 (V): -3.737 -0.133 0.284 0.074 -0.302 0.463 RESID 9 (S): -0.685 -0.116 0.196 0.049 -0.954 -0.312 RESID 10 (N): ----- 0.304 1.811 -1.997 -0.235 ----- RESID 11 (D): 2.225 -0.019 0.448 0.260 -0.260 0.485 RESID 12 (E): 2.299 -0.223 -0.084 0.114 -0.161 0.269 RESID 13 (R): 0.812 -0.028 0.286 0.168 -1.333 0.663 RESID 14 (I): -1.574 -0.183 -0.156 -0.243 -1.090 -0.340 RESID 15 (L): -2.900 -0.159 -0.991 0.030 -0.358 -0.158 RESID 16 (E): -1.506 -0.093 0.390 -0.292 -0.043 -0.119 RESID 17 (E): -0.596 -0.203 0.689 0.137 0.156 0.198 RESID 18 (L): 0.225 -0.129 -1.592 0.065 -0.594 0.594 RESID 19 (L): 1.824 -0.006 0.100 0.986 -0.383 -0.274 RESID 20 (E): -0.895 -0.051 -1.750 -0.129 -0.399 -0.369 RESID 21 (V): -2.317 -0.081 0.511 -0.001 -0.639 0.241 RESID 22 (V): 1.999 -0.270 -1.279 0.827 0.167 -0.063 RESID 23 (L): -1.037 0.066 1.424 -0.581 -0.210 -0.374 RESID 24 (K): -1.733 0.006 -0.905 -0.848 0.669 0.365 RESID 25 (S): -1.109 0.150 -0.136 0.194 0.009 0.043 RESID 26 (D): -0.335 -0.084 -0.396 -0.460 -0.732 0.320 RESID 27 (P): ----- -0.076 0.125 -0.249 -0.479 ----- RESID 28 (N): -0.077 -0.061 0.158 0.355 -0.008 0.535 RESID 29 (V): -0.418 0.074 -1.006 -1.439 -0.075 -0.706 RESID 30 (K): -2.507 0.157 -0.842 0.248 1.116 0.272 RESID 31 (T): -2.694 0.928 -0.054 -2.429 2.978 0.023 RESID 32 (V): -7.903 0.021 -1.668 -0.774 -0.208 -0.531 RESID 33 (R): 1.396 0.534 -1.695 -1.628 -0.483 0.064 RESID 34 (T): 1.351 0.039 -4.847 -1.083 -2.128 -0.786 RESID 35 (D): 1.986 0.475 0.332 -2.237 1.952 -0.131 RESID 36 (D): 2.955 -0.116 -0.463 -0.499 -0.171 0.206 RESID 37 (K): -0.826 -0.270 -1.484 -0.194 -0.412 0.173 RESID 38 (E): 0.353 -0.027 1.002 -0.145 -0.497 -0.135 RESID 39 (K): 0.575 -0.139 -0.164 -1.241 -1.397 -0.092 RESID 40 (V): -1.860 -0.364 -0.495 0.888 -0.690 0.437 RESID 41 (K): -0.652 -0.017 -1.173 1.243 0.271 -0.294 RESID 42 (E): -0.350 0.006 0.742 -0.350 0.023 0.159 RESID 43 (E): -1.478 0.026 0.467 -0.287 -0.810 0.494 RESID 44 (I): 1.282 0.011 -0.493 0.283 -0.544 0.255 RESID 45 (E): -0.341 0.098 0.172 -0.332 -0.203 0.334 RESID 46 (K): -0.493 -0.099 -0.286 0.727 0.183 0.228 RESID 47 (A): 0.251 -0.016 0.463 0.362 -0.746 0.193 RESID 48 (R): 1.134 -0.076 0.922 1.287 -0.318 0.819 RESID 49 (K): 0.691 -0.083 -0.379 0.369 0.013 0.142 RESID 50 (Q): -2.714 0.048 -0.398 -0.296 0.218 -0.015 RESID 51 (G): 2.199 ----- 1.005 1.326 ----- 0.291 RESID 52 (R): 1.926 -0.003 -0.068 -0.161 1.131 -0.017 RESID 53 (P): ----- 0.080 -1.701 -1.012 -0.605 ----- RESID 54 (I): -4.772 0.583 -2.097 -1.645 0.185 0.044 RESID 55 (V): -3.214 -0.233 -1.241 -1.054 -0.241 0.159 RESID 56 (I): 0.611 -0.148 -1.370 0.292 1.247 0.682 RESID 57 (F): -2.236 -0.077 -1.065 -0.063 0.674 -0.098 RESID 58 (I): 3.158 -0.127 -1.201 -0.777 -0.658 0.327 RESID 59 (R): 0.098 -0.375 0.818 1.324 -2.428 0.017 RESID 60 (G): 0.541 ----- 0.095 -0.332 ----- -0.676 RESID 61 (A): -1.631 0.117 -1.096 -0.154 -0.159 -0.475 RESID 62 (Y): ----- 0.503 ----- 2.868 -0.465 ----- RESID 63 (E): ----- -0.098 -2.145 -0.253 0.528 ----- RESID 64 (E): -0.920 -0.035 -0.715 0.412 -0.152 0.824 RESID 65 (V): -2.777 0.232 -0.999 -1.678 0.632 -0.611 RESID 66 (V): 0.398 -0.356 -0.694 1.204 0.003 0.208 RESID 67 (R): ----- -0.410 -0.335 0.848 -0.320 ----- RESID 68 (D): -1.085 -0.185 0.369 -0.719 0.626 -0.115 RESID 69 (I): -1.444 -0.024 -0.774 -0.947 -0.792 0.626 RESID 70 (V): 0.461 -0.086 -0.829 -0.556 -0.071 0.252 RESID 71 (E): -0.626 0.098 -0.025 -0.284 -0.494 0.142 RESID 72 (Y): -0.655 0.077 -0.738 -0.504 -0.345 0.236 RESID 73 (A): 0.860 -0.245 -0.642 0.116 -0.085 0.214 RESID 74 (Q): -1.013 0.030 2.048 1.200 0.170 0.628 RESID 75 (K): 3.379 -0.057 0.043 1.254 -0.419 0.583 RESID 76 (E): -0.075 -0.108 -1.067 -0.299 0.289 -0.167 RESID 77 (G): -0.395 ----- -0.016 0.021 ----- 0.363 RESID 78 (L): 1.726 -0.016 -0.191 -0.074 -1.101 0.012 RESID 79 (R): -0.897 0.162 0.418 0.366 1.093 0.146 RESID 80 (V): -3.026 0.842 -0.062 -1.052 1.962 -0.093 RESID 81 (L): -1.798 -0.073 0.304 0.165 -0.518 -0.193 RESID 82 (V): -5.681 0.398 0.539 0.121 1.688 -0.059 RESID 83 (I): -2.468 -0.079 -1.604 -0.237 2.164 0.956 RESID 84 (K): 2.056 -0.334 -1.251 -0.829 -1.839 -0.135 RESID 85 (V): 4.116 0.577 1.052 -2.002 -1.743 0.799 RESID 86 (A): 4.115 -0.228 -1.280 -0.510 0.040 0.707 RESID 87 (Q): -3.061 -0.316 0.070 -1.342 0.442 -0.110 RESID 88 (D): ----- -0.211 ----- 1.323 -0.361 ----- RESID 89 (Q): ----- -0.516 ----- 0.967 -3.030 ----- RESID 92 (L): 4.332 -0.200 ----- -2.452 0.028 0.274 RESID 93 (E): ----- ----- ----- ----- 0.402 ----- RESID 94 (R): ----- -0.102 0.311 -0.080 -0.222 ----- RESID 95 (F): -2.457 0.173 ----- -1.246 -1.315 0.749 RESID 96 (Y): ----- -0.196 0.323 1.389 -0.757 ----- RESID 97 (E): 0.989 0.334 0.286 -1.057 -0.157 -0.066 RESID 98 (Q): 0.696 -0.138 -0.768 0.160 -0.025 -0.044 RESID 99 (L): -0.863 0.229 0.092 -0.652 0.237 0.362 RESID 100 (K): -0.494 0.378 1.907 0.072 0.062 0.264 RESID 101 (K): 3.989 0.024 -0.478 0.441 -0.124 0.380 RESID 102 (D): 0.883 0.243 -1.109 -0.974 -1.064 0.184 RESID 103 (G): 1.923 ----- 0.071 0.652 ----- -0.003 RESID 104 (V): 0.408 0.129 -0.057 -0.920 0.851 0.202 RESID 105 (D): -0.398 -0.032 -0.884 -0.177 -2.087 0.278 RESID 106 (V): 7.430 -0.156 -0.260 0.156 0.903 -0.436 RESID 107 (R): -0.332 0.109 -1.256 -1.123 -0.046 0.402 RESID 108 (V): 2.352 -0.223 -0.612 -0.513 0.027 -0.072 RESID 109 (T): 4.835 0.418 -3.852 -3.149 -0.022 0.282 RESID 110 (D): 1.664 0.597 0.687 -3.541 1.827 -0.369 RESID 111 (N): -3.670 0.152 -1.424 -1.124 1.575 -0.017 RESID 112 (E): ----- -0.119 -0.751 -0.785 0.152 ----- RESID 113 (D): 1.745 -0.087 0.417 0.577 0.247 -0.451 RESID 114 (E): 1.987 -0.109 0.581 0.232 0.212 -0.335 RESID 115 (A): -1.603 -0.262 -0.835 0.300 0.080 0.370 RESID 116 (K): -1.208 -0.264 -0.397 1.550 0.672 0.128 RESID 117 (K): -1.529 -0.070 0.137 0.237 0.137 0.196 RESID 118 (R): -1.708 -0.143 -0.228 -0.855 -0.036 0.909 RESID 119 (L): -0.080 0.105 -1.170 -0.354 0.375 0.120 RESID 120 (K): -0.863 -0.146 -0.406 0.963 -0.109 0.400 RESID 121 (E): ----- -0.316 -1.447 0.049 -0.170 ----- RESID 122 (L): -0.085 0.103 0.645 -0.040 -0.139 -0.030 RESID 123 (L): 0.669 -0.039 0.194 -0.398 -0.698 0.486 RESID 124 (E): 1.626 0.057 0.638 -0.485 -0.335 -0.187 RESID 125 (K): 2.832 0.016 1.964 0.224 -1.460 0.311 RESID 126 (V): 3.923 -0.180 1.667 1.039 -1.504 -0.017 RESID 127 (G): 2.549 ----- 0.093 0.405 ----- 0.494 RESID 128 (S): -0.548 -0.218 1.032 0.851 -0.888 0.144 RESID 129 (L): 0.691 0.110 1.221 -0.126 -0.370 -0.051 RESID 130 (E): -5.903 -0.166 0.225 -0.942 1.019 -0.459 DATA CS_STAT_INFO N RMS: 2.315 ppm Count: 112 Average Difference: 0.058 +/- 2.324 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 120 Average Difference: 0.008 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 120 Average Difference: 0.324 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 126 Average Difference: 0.190 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 121 Average Difference: 0.086 +/- 0.917 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 112 Average Difference: -0.131 +/- 0.369 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.538 0.781 RESID 3 (T): HA 4.820 4.820 4.632 0.188 RESID 3 (T): C 172.374 172.374 174.075 -1.701 RESID 3 (T): CA 62.760 62.760 62.647 0.113 RESID 3 (T): CB 71.441 71.441 69.125 2.316 RESID 4 (V): N 126.881 126.881 129.855 -2.974 RESID 4 (V): HA 4.568 4.568 4.505 0.063 RESID 4 (V): C 173.116 173.116 174.526 -1.410 RESID 4 (V): CA 60.455 60.455 61.730 -1.275 RESID 4 (V): CB 33.800 33.800 32.152 1.648 RESID 4 (V): H 9.097 9.097 8.981 0.116 RESID 5 (V): N 127.172 127.172 125.079 2.093 RESID 5 (V): HA 4.887 4.887 5.457 -0.570 RESID 5 (V): C 174.091 174.091 174.947 -0.856 RESID 5 (V): CA 60.118 60.118 59.493 0.625 RESID 5 (V): CB 32.935 32.935 33.228 -0.293 RESID 5 (V): H 8.811 8.811 8.927 -0.116 RESID 6 (I): N 127.577 127.577 128.410 -0.833 RESID 6 (I): HA 4.620 4.620 4.521 0.099 RESID 6 (I): C 173.328 173.328 175.567 -2.239 RESID 6 (I): CA 59.832 59.832 59.607 0.225 RESID 6 (I): CB 39.930 39.930 38.640 1.290 RESID 6 (I): H 9.210 9.210 8.684 0.526 RESID 7 (V): N 129.024 129.024 129.203 -0.179 RESID 7 (V): HA 4.805 4.805 4.647 0.158 RESID 7 (V): C 173.561 173.561 175.389 -1.828 RESID 7 (V): CA 60.849 60.849 61.535 -0.686 RESID 7 (V): CB 32.360 32.360 31.211 1.149 RESID 7 (V): H 9.294 9.294 8.108 1.186 RESID 8 (V): N 125.318 125.318 128.053 -2.735 RESID 8 (V): HA 5.396 5.396 5.470 -0.074 RESID 8 (V): C 175.723 175.723 175.253 0.470 RESID 8 (V): CA 59.617 59.617 59.680 -0.063 RESID 8 (V): CB 34.915 34.915 34.851 0.064 RESID 8 (V): H 8.898 8.898 7.909 0.989 RESID 9 (S): N 116.544 116.544 116.372 0.172 RESID 9 (S): HA 4.724 4.724 5.113 -0.389 RESID 9 (S): C 174.552 174.552 174.422 0.130 RESID 9 (S): CA 57.419 57.419 56.414 1.004 RESID 9 (S): CB 64.998 64.998 65.535 -0.537 RESID 9 (S): H 7.833 7.833 8.015 -0.182 RESID 10 (N): HA 4.912 4.912 4.489 0.423 RESID 10 (N): C 176.170 176.170 175.347 0.823 RESID 10 (N): CA 54.141 54.141 54.421 -0.280 RESID 10 (N): CB 38.626 38.626 38.645 -0.019 RESID 11 (D): N 120.164 120.164 119.402 0.762 RESID 11 (D): HA 4.843 4.843 4.865 -0.022 RESID 11 (D): C 176.148 176.148 176.258 -0.110 RESID 11 (D): CA 52.620 52.620 51.960 0.660 RESID 11 (D): CB 42.631 42.631 43.897 -1.266 RESID 11 (D): H 8.142 8.142 7.466 0.676 RESID 12 (E): N 127.184 127.184 122.276 4.908 RESID 12 (E): HA 3.853 3.853 4.176 -0.323 RESID 12 (E): C 177.853 177.853 178.485 -0.632 RESID 12 (E): CA 59.547 59.547 58.891 0.656 RESID 12 (E): CB 29.819 29.819 30.099 -0.280 RESID 12 (E): H 9.152 9.152 8.734 0.418 RESID 13 (R): N 119.026 119.026 119.768 -0.742 RESID 13 (R): HA 4.103 4.103 4.294 -0.191 RESID 13 (R): C 179.151 179.151 178.979 0.172 RESID 13 (R): CA 58.943 58.943 58.785 0.158 RESID 13 (R): CB 28.757 28.757 30.048 -1.291 RESID 13 (R): H 8.389 8.389 7.819 0.570 RESID 14 (I): N 119.238 119.238 121.057 -1.819 RESID 14 (I): HA 3.601 3.601 3.838 -0.237 RESID 14 (I): C 177.905 177.905 177.905 0.000 RESID 14 (I): CA 64.666 64.666 64.128 0.538 RESID 14 (I): CB 36.780 36.780 36.899 -0.119 RESID 14 (I): H 7.254 7.254 8.174 -0.920 RESID 15 (L): N 117.008 117.008 119.386 -2.378 RESID 15 (L): HA 3.921 3.921 4.177 -0.256 RESID 15 (L): C 178.062 178.062 179.354 -1.292 RESID 15 (L): CA 58.411 58.411 58.120 0.291 RESID 15 (L): CB 41.169 41.169 41.568 -0.399 RESID 15 (L): H 7.412 7.412 7.435 -0.023 RESID 16 (E): N 117.637 117.637 119.039 -1.402 RESID 16 (E): HA 3.701 3.701 3.882 -0.181 RESID 16 (E): C 179.182 179.182 178.972 0.210 RESID 16 (E): CA 59.417 59.417 59.452 -0.035 RESID 16 (E): CB 29.459 29.459 29.320 0.139 RESID 16 (E): H 7.981 7.981 7.990 -0.009 RESID 17 (E): N 119.759 119.759 120.987 -1.228 RESID 17 (E): HA 4.016 4.016 4.101 -0.085 RESID 17 (E): C 179.949 179.949 178.972 0.977 RESID 17 (E): CA 59.195 59.195 58.746 0.449 RESID 17 (E): CB 29.540 29.540 29.390 0.151 RESID 17 (E): H 8.248 8.248 8.050 0.198 RESID 18 (L): N 119.764 119.764 119.594 0.170 RESID 18 (L): HA 4.081 4.081 4.199 -0.118 RESID 18 (L): C 177.620 177.620 179.354 -1.734 RESID 18 (L): CA 57.678 57.678 57.529 0.149 RESID 18 (L): CB 41.110 41.110 41.737 -0.627 RESID 18 (L): H 8.486 8.486 8.051 0.435 RESID 19 (L): N 123.102 123.102 120.952 2.150 RESID 19 (L): HA 3.662 3.662 3.701 -0.039 RESID 19 (L): C 178.343 178.343 178.225 0.118 RESID 19 (L): CA 59.236 59.236 58.490 0.745 RESID 19 (L): CB 40.651 40.651 41.395 -0.744 RESID 19 (L): H 7.870 7.870 7.874 -0.004 RESID 20 (E): N 117.884 117.884 118.233 -0.349 RESID 20 (E): HA 3.904 3.904 3.911 -0.007 RESID 20 (E): C 177.707 177.707 179.133 -1.426 RESID 20 (E): CA 59.392 59.392 59.470 -0.078 RESID 20 (E): CB 28.977 28.977 29.479 -0.502 RESID 20 (E): H 7.497 7.497 7.590 -0.093 RESID 21 (V): N 117.709 117.709 119.158 -1.449 RESID 21 (V): HA 3.624 3.624 3.693 -0.069 RESID 21 (V): C 178.523 178.523 177.894 0.629 RESID 21 (V): CA 66.197 66.197 66.201 -0.004 RESID 21 (V): CB 31.147 31.147 31.521 -0.374 RESID 21 (V): H 7.514 7.514 7.505 0.009 RESID 22 (V): N 121.233 121.233 120.052 1.181 RESID 22 (V): HA 3.446 3.446 3.708 -0.262 RESID 22 (V): C 176.868 176.868 177.878 -1.010 RESID 22 (V): CA 67.013 67.013 66.506 0.507 RESID 22 (V): CB 31.314 31.314 31.570 -0.256 RESID 22 (V): H 7.863 7.863 7.392 0.471 RESID 23 (L): N 118.101 118.101 118.907 -0.806 RESID 23 (L): HA 4.065 4.065 4.013 0.052 RESID 23 (L): C 179.701 179.701 178.924 0.777 RESID 23 (L): CA 57.296 57.296 58.166 -0.870 RESID 23 (L): CB 41.704 41.704 41.322 0.382 RESID 23 (L): H 8.151 8.151 7.839 0.312 RESID 24 (K): N 114.622 114.622 117.539 -2.917 RESID 24 (K): HA 4.137 4.137 4.081 0.056 RESID 24 (K): C 178.062 178.062 178.988 -0.926 RESID 24 (K): CA 57.368 57.368 58.854 -1.486 RESID 24 (K): CB 32.594 32.594 32.623 -0.029 RESID 24 (K): H 7.823 7.823 7.857 -0.034 RESID 25 (S): N 115.474 115.474 113.928 1.546 RESID 25 (S): HA 4.377 4.377 4.253 0.124 RESID 25 (S): C 174.520 174.520 174.751 -0.231 RESID 25 (S): CA 61.049 61.049 60.286 0.763 RESID 25 (S): CB 63.777 63.777 64.032 -0.255 RESID 25 (S): H 7.798 7.798 7.999 -0.201 RESID 26 (D): N 117.424 117.424 117.633 -0.209 RESID 26 (D): HA 4.886 4.886 4.952 -0.066 RESID 26 (D): C 173.521 173.521 173.830 -0.309 RESID 26 (D): CA 52.048 52.048 53.092 -1.044 RESID 26 (D): CB 42.202 42.202 42.371 -0.169 RESID 26 (D): H 7.990 7.990 7.918 0.072 RESID 27 (P): HA 4.645 4.645 4.641 0.004 RESID 27 (P): C 177.016 177.016 176.624 0.392 RESID 27 (P): CA 63.601 63.601 63.599 0.002 RESID 27 (P): CB 32.173 32.173 32.302 -0.129 RESID 28 (N): N 115.839 115.839 116.185 -0.346 RESID 28 (N): HA 4.692 4.692 4.774 -0.082 RESID 28 (N): C 175.701 175.701 175.631 0.070 RESID 28 (N): CA 53.472 53.472 53.442 0.030 RESID 28 (N): CB 39.213 39.213 39.373 -0.160 RESID 28 (N): H 8.608 8.608 8.159 0.449 RESID 29 (V): N 120.770 120.770 122.171 -1.401 RESID 29 (V): HA 3.815 3.815 3.896 -0.081 RESID 29 (V): C 175.023 175.023 175.178 -0.155 RESID 29 (V): CA 62.552 62.552 63.289 -0.738 RESID 29 (V): CB 32.147 32.147 31.595 0.552 RESID 29 (V): H 7.428 7.428 7.565 -0.137 RESID 30 (K): N 127.345 127.345 129.716 -2.371 RESID 30 (K): HA 4.479 4.479 4.434 0.045 RESID 30 (K): C 174.777 174.777 175.983 -1.206 RESID 30 (K): CA 55.204 55.204 55.175 0.029 RESID 30 (K): CB 31.949 31.949 33.113 -1.164 RESID 30 (K): H 8.457 8.457 8.315 0.142 RESID 31 (T): N 113.552 113.552 117.461 -3.909 RESID 31 (T): HA 5.723 5.723 5.272 0.451 RESID 31 (T): C 174.593 174.593 174.501 0.092 RESID 31 (T): CA 59.030 59.030 60.495 -1.464 RESID 31 (T): CB 72.206 72.206 70.364 1.842 RESID 31 (T): H 8.164 8.164 8.366 -0.202 RESID 32 (V): N 119.206 119.206 124.484 -5.278 RESID 32 (V): HA 4.405 4.405 4.413 -0.008 RESID 32 (V): C 172.663 172.663 174.790 -2.127 RESID 32 (V): CA 61.072 61.072 61.842 -0.770 RESID 32 (V): CB 35.051 35.051 35.322 -0.271 RESID 32 (V): H 8.615 8.615 9.075 -0.460 RESID 33 (R): N 130.278 130.278 128.374 1.904 RESID 33 (R): HA 5.331 5.331 4.967 0.364 RESID 33 (R): C 173.836 173.836 175.981 -2.145 RESID 33 (R): CA 54.150 54.150 55.965 -1.815 RESID 33 (R): CB 30.028 30.028 30.384 -0.356 RESID 33 (R): H 8.996 8.996 8.721 0.275 RESID 34 (T): N 121.695 121.695 117.460 4.235 RESID 34 (T): HA 4.483 4.483 4.360 0.123 RESID 34 (T): C 169.769 169.769 173.499 -3.730 RESID 34 (T): CA 60.814 60.814 61.315 -0.501 RESID 34 (T): CB 67.402 67.402 70.457 -3.055 RESID 34 (T): H 8.126 8.126 8.297 -0.171 RESID 35 (D): N 122.198 122.198 122.422 -0.224 RESID 35 (D): HA 4.824 4.824 4.487 0.337 RESID 35 (D): C 174.790 174.790 175.732 -0.942 RESID 35 (D): CA 53.386 53.386 54.145 -0.759 RESID 35 (D): CB 41.848 41.848 40.898 0.951 RESID 35 (D): H 7.983 7.983 8.366 -0.383 RESID 36 (D): N 121.091 121.091 123.556 -2.465 RESID 36 (D): HA 4.593 4.593 4.562 0.031 RESID 36 (D): C 176.189 176.189 177.064 -0.875 RESID 36 (D): CA 53.055 53.055 55.289 -2.234 RESID 36 (D): CB 42.159 42.159 39.627 2.532 RESID 36 (D): H 8.157 8.157 7.811 0.346 RESID 37 (K): N 125.839 125.839 124.057 1.782 RESID 37 (K): HA 3.722 3.722 3.795 -0.073 RESID 37 (K): C 176.870 176.870 177.998 -1.128 RESID 37 (K): CA 59.404 59.404 59.698 -0.294 RESID 37 (K): CB 32.394 32.394 31.931 0.463 RESID 37 (K): H 8.843 8.843 8.002 0.841 RESID 38 (E): N 118.369 118.369 118.471 -0.102 RESID 38 (E): HA 4.007 4.007 3.956 0.051 RESID 38 (E): C 179.502 179.502 178.166 1.336 RESID 38 (E): CA 58.670 58.670 58.852 -0.182 RESID 38 (E): CB 28.474 28.474 28.261 0.213 RESID 38 (E): H 8.182 8.182 8.670 -0.488 RESID 39 (K): N 121.722 121.722 120.559 1.163 RESID 39 (K): HA 4.165 4.165 4.092 0.073 RESID 39 (K): C 178.500 178.500 178.885 -0.385 RESID 39 (K): CA 57.736 57.736 58.809 -1.073 RESID 39 (K): CB 31.138 31.138 32.660 -1.522 RESID 39 (K): H 7.524 7.524 7.441 0.083 RESID 40 (V): N 117.199 117.199 119.951 -2.752 RESID 40 (V): HA 3.228 3.228 3.480 -0.252 RESID 40 (V): C 177.362 177.362 177.847 -0.485 RESID 40 (V): CA 67.642 67.642 66.433 1.209 RESID 40 (V): CB 30.903 30.903 31.486 -0.583 RESID 40 (V): H 7.883 7.883 8.104 -0.221 RESID 41 (K): N 117.677 117.677 118.398 -0.721 RESID 41 (K): HA 3.442 3.442 3.570 -0.128 RESID 41 (K): C 177.686 177.686 178.689 -1.003 RESID 41 (K): CA 60.809 60.809 59.701 1.108 RESID 41 (K): CB 31.615 31.615 31.425 0.190 RESID 41 (K): H 7.567 7.567 7.756 -0.189 RESID 42 (E): N 118.369 118.369 118.067 0.302 RESID 42 (E): HA 4.007 4.007 4.105 -0.098 RESID 42 (E): C 179.725 179.725 178.910 0.815 RESID 42 (E): CA 59.069 59.069 58.403 0.666 RESID 42 (E): CB 29.539 29.539 28.930 0.609 RESID 42 (E): H 7.634 7.634 7.560 0.074 RESID 43 (E): N 117.906 117.906 119.966 -2.060 RESID 43 (E): HA 4.183 4.183 4.086 0.097 RESID 43 (E): C 179.757 179.757 179.213 0.544 RESID 43 (E): CA 58.366 58.366 58.742 -0.376 RESID 43 (E): CB 28.841 28.841 29.177 -0.336 RESID 43 (E): H 8.162 8.162 7.903 0.259 RESID 44 (I): N 122.291 122.291 119.817 2.474 RESID 44 (I): HA 3.612 3.612 3.649 -0.037 RESID 44 (I): C 177.101 177.101 178.070 -0.969 RESID 44 (I): CA 66.355 66.355 65.811 0.544 RESID 44 (I): CB 37.460 37.460 37.883 -0.423 RESID 44 (I): H 8.742 8.742 8.266 0.476 RESID 45 (E): N 119.892 119.892 119.402 0.490 RESID 45 (E): HA 4.058 4.058 4.114 -0.056 RESID 45 (E): C 178.991 178.991 178.915 0.076 RESID 45 (E): CA 59.665 59.665 59.235 0.430 RESID 45 (E): CB 29.161 29.161 29.185 -0.024 RESID 45 (E): H 8.171 8.171 7.770 0.401 RESID 46 (K): N 118.064 118.064 119.307 -1.243 RESID 46 (K): HA 3.982 3.982 4.050 -0.068 RESID 46 (K): C 178.837 178.837 178.763 0.074 RESID 46 (K): CA 59.741 59.741 59.404 0.337 RESID 46 (K): CB 32.443 32.443 32.352 0.091 RESID 46 (K): H 7.785 7.785 7.701 0.084 RESID 47 (A): N 121.817 121.817 122.435 -0.618 RESID 47 (A): HA 4.031 4.031 4.041 -0.010 RESID 47 (A): C 179.859 179.859 179.331 0.528 RESID 47 (A): CA 55.295 55.295 55.055 0.240 RESID 47 (A): CB 17.656 17.656 18.437 -0.781 RESID 47 (A): H 8.123 8.123 7.644 0.479 RESID 48 (R): N 119.080 119.080 117.617 1.463 RESID 48 (R): HA 4.089 4.089 4.018 0.071 RESID 48 (R): C 180.155 180.155 178.927 1.228 RESID 48 (R): CA 59.197 59.197 59.057 0.140 RESID 48 (R): CB 29.510 29.510 30.221 -0.712 RESID 48 (R): H 8.768 8.768 8.191 0.577 RESID 49 (K): N 119.951 119.951 119.536 0.415 RESID 49 (K): HA 4.039 4.039 4.122 -0.083 RESID 49 (K): C 178.288 178.288 178.688 -0.400 RESID 49 (K): CA 58.837 58.837 58.426 0.411 RESID 49 (K): CB 32.143 32.143 31.963 0.180 RESID 49 (K): H 8.037 8.037 7.623 0.414 RESID 50 (Q): N 115.284 115.284 114.841 0.443 RESID 50 (Q): HA 4.342 4.342 4.289 0.053 RESID 50 (Q): C 176.180 176.180 177.163 -0.983 RESID 50 (Q): CA 55.741 55.741 55.939 -0.198 RESID 50 (Q): CB 29.565 29.565 29.398 0.167 RESID 50 (Q): H 7.740 7.740 7.715 0.025 RESID 51 (G): N 109.725 109.725 106.802 2.923 RESID 51 (G): C 174.552 174.552 174.082 0.470 RESID 51 (G): CA 46.363 46.363 45.421 0.942 RESID 51 (G): H 8.027 8.027 7.681 0.346 RESID 52 (R): N 119.064 119.064 120.052 -0.988 RESID 52 (R): HA 4.897 4.897 4.848 0.049 RESID 52 (R): C 173.123 173.123 174.218 -1.095 RESID 52 (R): CA 52.247 52.247 52.798 -0.551 RESID 52 (R): CB 32.366 32.366 31.303 1.062 RESID 52 (R): H 7.969 7.969 8.171 -0.202 RESID 53 (P): HA 4.855 4.855 4.507 0.348 RESID 53 (P): C 174.069 174.069 175.516 -1.447 RESID 53 (P): CA 61.818 61.818 62.875 -1.057 RESID 53 (P): CB 32.060 32.060 32.644 -0.584 RESID 54 (I): N 116.301 116.301 120.133 -3.832 RESID 54 (I): HA 5.238 5.238 4.919 0.319 RESID 54 (I): C 171.709 171.709 173.834 -2.125 RESID 54 (I): CA 57.774 57.774 59.222 -1.448 RESID 54 (I): CB 41.558 41.558 41.963 -0.405 RESID 54 (I): H 7.920 7.920 8.002 -0.082 RESID 55 (V): N 126.302 126.302 129.505 -3.203 RESID 55 (V): HA 4.924 4.924 5.014 -0.090 RESID 55 (V): C 173.624 173.624 174.971 -1.347 RESID 55 (V): CA 59.795 59.795 60.732 -0.937 RESID 55 (V): CB 32.828 32.828 32.386 0.442 RESID 55 (V): H 8.652 8.652 8.788 -0.136 RESID 56 (I): N 127.503 127.503 128.173 -0.670 RESID 56 (I): HA 4.664 4.664 4.766 -0.102 RESID 56 (I): C 173.479 173.479 175.260 -1.781 RESID 56 (I): CA 59.007 59.007 58.488 0.519 RESID 56 (I): CB 40.285 40.285 37.480 2.804 RESID 56 (I): H 9.124 9.124 8.270 0.854 RESID 57 (F): N 125.302 125.302 128.106 -2.804 RESID 57 (F): HA 5.216 5.216 5.213 0.003 RESID 57 (F): C 174.536 174.536 175.648 -1.112 RESID 57 (F): CA 56.961 56.961 57.279 -0.318 RESID 57 (F): CB 40.429 40.429 39.739 0.690 RESID 57 (F): H 8.971 8.971 8.882 0.089 RESID 58 (I): N 126.472 126.472 124.233 2.239 RESID 58 (I): HA 4.515 4.515 4.588 -0.073 RESID 58 (I): C 173.391 173.391 175.027 -1.636 RESID 58 (I): CA 59.090 59.090 59.080 0.010 RESID 58 (I): CB 41.742 41.742 42.087 -0.346 RESID 58 (I): H 9.248 9.248 8.898 0.350 RESID 59 (R): N 124.681 124.681 123.117 1.564 RESID 59 (R): HA 4.929 4.929 5.260 -0.331 RESID 59 (R): C 178.521 178.521 177.761 0.760 RESID 59 (R): CA 55.742 55.742 54.622 1.120 RESID 59 (R): CB 30.918 30.918 33.992 -3.074 RESID 59 (R): H 8.587 8.587 8.793 -0.206 RESID 60 (G): N 108.848 108.848 108.920 -0.072 RESID 60 (G): C 174.775 174.775 174.565 0.210 RESID 60 (G): CA 46.967 46.967 47.322 -0.355 RESID 60 (G): H 7.732 7.732 8.403 -0.671 RESID 61 (A): N 120.877 120.877 122.911 -2.034 RESID 61 (A): HA 4.144 4.144 4.132 0.012 RESID 61 (A): C 177.769 177.769 179.426 -1.657 RESID 61 (A): CA 53.449 53.449 53.674 -0.225 RESID 61 (A): CB 18.371 18.371 18.293 0.079 RESID 61 (A): H 7.852 7.852 7.926 -0.074 RESID 62 (Y): HA 4.800 4.800 4.308 0.492 RESID 62 (Y): CA 63.039 63.039 58.288 4.752 RESID 62 (Y): CB 37.440 37.440 37.521 -0.081 RESID 63 (E): HA 3.685 3.685 3.730 -0.045 RESID 63 (E): C 176.251 176.251 178.331 -2.080 RESID 63 (E): CA 59.258 59.258 59.607 -0.349 RESID 63 (E): CB 29.412 29.412 29.066 0.346 RESID 64 (E): N 119.209 119.209 118.678 0.531 RESID 64 (E): HA 3.901 3.901 3.998 -0.097 RESID 64 (E): C 178.251 178.251 178.894 -0.643 RESID 64 (E): CA 59.212 59.212 58.672 0.540 RESID 64 (E): CB 28.645 28.645 28.822 -0.177 RESID 64 (E): H 8.878 8.878 8.105 0.772 RESID 65 (V): N 116.728 116.728 120.353 -3.625 RESID 65 (V): HA 3.982 3.982 4.016 -0.034 RESID 65 (V): C 176.915 176.915 177.826 -0.911 RESID 65 (V): CA 64.609 64.609 65.543 -0.934 RESID 65 (V): CB 31.895 31.895 31.642 0.253 RESID 65 (V): H 7.652 7.652 7.930 -0.278 RESID 66 (V): N 119.462 119.462 119.407 0.055 RESID 66 (V): HA 3.314 3.314 3.633 -0.319 RESID 66 (V): C 177.142 177.142 177.525 -0.383 RESID 66 (V): CA 67.335 67.335 65.943 1.392 RESID 66 (V): CB 31.430 31.430 31.001 0.429 RESID 66 (V): H 7.896 7.896 7.540 0.356 RESID 67 (R): HA 3.628 3.628 4.004 -0.376 RESID 67 (R): C 177.841 177.841 178.062 -0.221 RESID 67 (R): CA 60.052 60.052 60.155 -0.103 RESID 67 (R): CB 29.393 29.393 30.164 -0.771 RESID 68 (D): N 118.316 118.316 119.098 -0.782 RESID 68 (D): HA 4.361 4.361 4.736 -0.375 RESID 68 (D): C 178.945 178.945 178.689 0.256 RESID 68 (D): CA 57.311 57.311 57.932 -0.621 RESID 68 (D): CB 41.514 41.514 40.568 0.946 RESID 68 (D): H 7.625 7.625 7.841 -0.216 RESID 69 (I): N 119.231 119.231 120.291 -1.060 RESID 69 (I): HA 3.630 3.630 3.727 -0.097 RESID 69 (I): C 177.138 177.138 177.873 -0.735 RESID 69 (I): CA 64.540 64.540 65.132 -0.592 RESID 69 (I): CB 37.050 37.050 37.812 -0.762 RESID 69 (I): H 8.113 8.113 7.301 0.812 RESID 70 (V): N 120.164 120.164 119.718 0.446 RESID 70 (V): HA 3.417 3.417 3.678 -0.261 RESID 70 (V): C 177.079 177.079 178.202 -1.123 RESID 70 (V): CA 67.274 67.274 66.425 0.849 RESID 70 (V): CB 31.258 31.258 30.677 0.581 RESID 70 (V): H 8.478 8.478 8.280 0.198 RESID 71 (E): N 118.293 118.293 120.682 -2.389 RESID 71 (E): HA 4.054 4.054 4.232 -0.178 RESID 71 (E): C 179.009 179.009 179.229 -0.220 RESID 71 (E): CA 59.416 59.416 59.475 -0.059 RESID 71 (E): CB 28.822 28.822 29.379 -0.557 RESID 71 (E): H 8.152 8.152 7.925 0.227 RESID 72 (Y): N 120.091 120.091 120.239 -0.148 RESID 72 (Y): HA 4.162 4.162 4.126 0.036 RESID 72 (Y): C 176.404 176.404 177.027 -0.623 RESID 72 (Y): CA 61.132 61.132 61.492 -0.360 RESID 72 (Y): CB 38.137 38.137 38.506 -0.369 RESID 72 (Y): H 7.959 7.959 7.688 0.271 RESID 73 (A): N 120.133 120.133 120.389 -0.256 RESID 73 (A): HA 3.630 3.630 3.941 -0.311 RESID 73 (A): C 179.182 179.182 179.647 -0.465 RESID 73 (A): CA 55.112 55.112 55.094 0.018 RESID 73 (A): CB 18.191 18.191 18.079 0.112 RESID 73 (A): H 8.604 8.604 7.969 0.635 RESID 74 (Q): N 115.553 115.553 117.043 -1.490 RESID 74 (Q): HA 4.138 4.138 3.966 0.172 RESID 74 (Q): C 180.595 180.595 178.672 1.923 RESID 74 (Q): CA 59.095 59.095 58.476 0.619 RESID 74 (Q): CB 28.575 28.575 28.719 -0.144 RESID 74 (Q): H 8.619 8.619 8.113 0.506 RESID 75 (K): N 122.396 122.396 119.053 3.343 RESID 75 (K): HA 4.028 4.028 4.029 -0.001 RESID 75 (K): C 178.521 178.521 178.628 -0.107 RESID 75 (K): CA 59.058 59.058 58.212 0.846 RESID 75 (K): CB 31.599 31.599 31.962 -0.363 RESID 75 (K): H 8.123 8.123 7.341 0.782 RESID 76 (E): N 116.294 116.294 114.950 1.344 RESID 76 (E): HA 4.099 4.099 4.302 -0.203 RESID 76 (E): C 175.957 175.957 176.766 -0.809 RESID 76 (E): CA 55.605 55.605 55.390 0.215 RESID 76 (E): CB 29.824 29.824 29.019 0.805 RESID 76 (E): H 7.450 7.450 7.571 -0.121 RESID 77 (G): N 107.446 107.446 108.305 -0.859 RESID 77 (G): C 174.520 174.520 174.844 -0.324 RESID 77 (G): CA 45.807 45.807 45.909 -0.102 RESID 77 (G): H 7.763 7.763 7.408 0.355 RESID 78 (L): N 120.179 120.179 118.481 1.698 RESID 78 (L): HA 4.388 4.388 4.348 0.040 RESID 78 (L): C 175.914 175.914 176.537 -0.623 RESID 78 (L): CA 53.472 53.472 53.985 -0.513 RESID 78 (L): CB 41.889 41.889 42.634 -0.745 RESID 78 (L): H 7.930 7.930 7.904 0.026 RESID 79 (R): N 122.207 122.207 123.667 -1.460 RESID 79 (R): HA 4.397 4.397 4.370 0.027 RESID 79 (R): C 174.960 174.960 174.533 0.427 RESID 79 (R): CA 55.648 55.648 55.160 0.488 RESID 79 (R): CB 30.476 30.476 29.134 1.342 RESID 79 (R): H 8.241 8.241 8.118 0.123 RESID 80 (V): N 123.333 123.333 126.015 -2.682 RESID 80 (V): HA 5.295 5.295 4.488 0.807 RESID 80 (V): C 174.048 174.048 174.043 0.005 RESID 80 (V): CA 60.041 60.041 61.070 -1.029 RESID 80 (V): CB 34.305 34.305 32.334 1.971 RESID 80 (V): H 8.359 8.359 8.391 -0.032 RESID 81 (L): N 128.719 128.719 129.994 -1.275 RESID 81 (L): HA 5.104 5.104 5.295 -0.191 RESID 81 (L): C 174.484 174.484 174.565 -0.081 RESID 81 (L): CA 54.120 54.120 53.631 0.489 RESID 81 (L): CB 44.955 44.955 45.420 -0.465 RESID 81 (L): H 8.650 8.650 8.968 -0.318 RESID 82 (V): N 122.487 122.487 128.374 -5.887 RESID 82 (V): HA 5.097 5.097 4.429 0.668 RESID 82 (V): C 174.525 174.525 174.509 0.016 RESID 82 (V): CA 60.285 60.285 61.461 -1.176 RESID 82 (V): CB 34.789 34.789 32.054 2.735 RESID 82 (V): H 8.781 8.781 8.616 0.165 RESID 83 (I): N 128.082 128.082 129.762 -1.680 RESID 83 (I): HA 4.930 4.930 4.535 0.395 RESID 83 (I): C 172.925 172.925 174.401 -1.476 RESID 83 (I): CA 59.941 59.941 60.604 -0.663 RESID 83 (I): CB 40.186 40.186 38.386 1.800 RESID 83 (I): H 9.527 9.527 8.450 1.077 RESID 84 (K): N 128.493 128.493 126.505 1.988 RESID 84 (K): HA 5.048 5.048 5.233 -0.185 RESID 84 (K): C 174.027 174.027 175.468 -1.441 RESID 84 (K): CA 53.253 53.253 53.974 -0.721 RESID 84 (K): CB 34.652 34.652 36.323 -1.671 RESID 84 (K): H 8.721 8.721 8.603 0.118 RESID 85 (V): N 126.729 126.729 124.021 2.708 RESID 85 (V): HA 4.736 4.736 4.400 0.336 RESID 85 (V): C 175.935 175.935 175.765 0.170 RESID 85 (V): CA 60.200 60.200 61.010 -0.810 RESID 85 (V): CB 30.847 30.847 30.710 0.137 RESID 85 (V): H 8.643 8.643 8.623 0.020 RESID 86 (A): N 132.930 132.930 131.919 1.011 RESID 86 (A): HA 4.430 4.430 4.604 -0.174 RESID 86 (A): C 175.635 175.635 177.896 -2.261 RESID 86 (A): CA 51.504 51.504 51.150 0.354 RESID 86 (A): CB 20.821 20.821 18.484 2.337 RESID 86 (A): H 8.835 8.835 8.576 0.259 RESID 87 (Q): N 118.719 118.719 123.622 -4.903 RESID 87 (Q): HA 4.469 4.469 4.216 0.253 RESID 87 (Q): C 175.949 175.949 176.455 -0.506 RESID 87 (Q): CA 55.260 55.260 57.890 -2.630 RESID 87 (Q): CB 30.432 30.432 29.508 0.924 RESID 87 (Q): H 8.570 8.570 8.350 0.220 RESID 88 (D): HA 4.480 4.480 4.751 -0.271 RESID 88 (D): CA 55.454 55.454 54.605 0.849 RESID 88 (D): CB 41.204 41.204 41.384 -0.180 RESID 89 (Q): HA 4.047 4.047 4.556 -0.509 RESID 89 (Q): CA 56.687 56.687 55.320 1.367 RESID 89 (Q): CB 27.850 27.850 30.462 -2.612 RESID 92 (L): N 125.291 125.291 119.050 6.241 RESID 92 (L): HA 4.201 4.201 4.277 -0.076 RESID 92 (L): CA 55.057 55.057 57.329 -2.272 RESID 92 (L): CB 42.046 42.046 41.618 0.428 RESID 92 (L): H 8.277 8.277 8.083 0.194 RESID 93 (E): CB 29.756 29.756 29.128 0.628 RESID 94 (R): HA 4.049 4.049 4.116 -0.067 RESID 94 (R): C 178.544 178.544 178.536 0.008 RESID 94 (R): CA 58.607 58.607 59.092 -0.485 RESID 94 (R): CB 29.614 29.614 30.186 -0.572 RESID 95 (F): N 117.407 117.407 119.924 -2.517 RESID 95 (F): HA 4.375 4.375 4.173 0.202 RESID 95 (F): CA 60.231 60.231 61.428 -1.196 RESID 95 (F): CB 37.942 37.942 39.125 -1.183 RESID 95 (F): H 8.419 8.419 7.635 0.784 RESID 96 (Y): HA 3.808 3.808 3.970 -0.162 RESID 96 (Y): C 177.728 177.728 177.324 0.404 RESID 96 (Y): CA 63.156 63.156 61.541 1.615 RESID 96 (Y): CB 37.700 37.700 38.488 -0.788 RESID 97 (E): N 119.054 119.054 117.943 1.111 RESID 97 (E): HA 4.063 4.063 3.680 0.383 RESID 97 (E): C 179.071 179.071 178.809 0.262 RESID 97 (E): CA 58.760 58.760 59.123 -0.363 RESID 97 (E): CB 29.172 29.172 29.367 -0.195 RESID 97 (E): H 7.858 7.858 8.187 -0.329 RESID 98 (Q): N 119.385 119.385 119.719 -0.334 RESID 98 (Q): HA 3.901 3.901 4.005 -0.104 RESID 98 (Q): C 177.599 177.599 178.300 -0.701 RESID 98 (Q): CA 58.311 58.311 58.338 -0.027 RESID 98 (Q): CB 27.766 27.766 28.073 -0.307 RESID 98 (Q): H 7.747 7.747 7.503 0.244 RESID 99 (L): N 118.348 118.348 119.647 -1.299 RESID 99 (L): HA 4.019 4.019 4.146 -0.127 RESID 99 (L): C 178.669 178.669 179.371 -0.702 RESID 99 (L): CA 57.430 57.430 57.675 -0.245 RESID 99 (L): CB 41.503 41.503 41.169 0.334 RESID 99 (L): H 7.891 7.891 7.440 0.451 RESID 100 (K): N 118.332 118.332 118.031 0.301 RESID 100 (K): HA 4.509 4.509 3.909 0.600 RESID 100 (K): C 180.846 180.846 178.794 2.052 RESID 100 (K): CA 59.088 59.088 58.201 0.887 RESID 100 (K): CB 32.269 32.269 31.809 0.460 RESID 100 (K): H 7.560 7.560 7.515 0.045 RESID 101 (K): N 121.944 121.944 118.585 3.359 RESID 101 (K): HA 4.072 4.072 4.065 0.007 RESID 101 (K): C 177.707 177.707 177.776 -0.069 RESID 101 (K): CA 58.871 58.871 58.367 0.504 RESID 101 (K): CB 32.095 32.095 32.234 -0.139 RESID 101 (K): H 7.959 7.959 7.174 0.785 RESID 102 (D): N 118.788 118.788 117.079 1.709 RESID 102 (D): HA 4.694 4.694 4.425 0.269 RESID 102 (D): C 176.359 176.359 177.332 -0.973 RESID 102 (D): CA 54.579 54.579 55.995 -1.417 RESID 102 (D): CB 40.574 40.574 41.689 -1.115 RESID 102 (D): H 7.893 7.893 7.845 0.048 RESID 103 (G): N 107.024 107.024 105.725 1.299 RESID 103 (G): C 174.328 174.328 174.649 -0.321 RESID 103 (G): CA 45.345 45.345 44.731 0.614 RESID 103 (G): H 7.866 7.866 7.917 -0.051 RESID 104 (V): N 123.060 123.060 121.785 1.275 RESID 104 (V): HA 3.973 3.973 3.819 0.154 RESID 104 (V): C 175.023 175.023 175.378 -0.355 RESID 104 (V): CA 61.878 61.878 63.373 -1.494 RESID 104 (V): CB 32.088 32.088 31.878 0.210 RESID 104 (V): H 7.955 7.955 7.484 0.471 RESID 105 (D): N 127.987 127.987 128.642 -0.655 RESID 105 (D): HA 4.575 4.575 4.572 0.003 RESID 105 (D): C 173.624 173.624 174.468 -0.844 RESID 105 (D): CA 54.087 54.087 54.440 -0.353 RESID 105 (D): CB 40.660 40.660 41.670 -1.010 RESID 105 (D): H 8.399 8.399 8.223 0.176 RESID 106 (V): N 125.798 125.798 123.379 2.419 RESID 106 (V): HA 4.815 4.815 4.772 0.043 RESID 106 (V): C 174.902 174.902 174.290 0.612 RESID 106 (V): CA 60.194 60.194 59.368 0.826 RESID 106 (V): CB 34.179 34.179 34.628 -0.449 RESID 106 (V): H 7.550 7.550 8.078 -0.528 RESID 107 (R): N 128.099 128.099 128.154 -0.055 RESID 107 (R): HA 4.876 4.876 4.845 0.031 RESID 107 (R): C 173.815 173.815 174.472 -0.657 RESID 107 (R): CA 53.386 53.386 54.265 -0.879 RESID 107 (R): CB 31.195 31.195 34.081 -2.886 RESID 107 (R): H 9.132 9.132 8.847 0.285 RESID 108 (V): N 123.979 123.979 121.425 2.554 RESID 108 (V): HA 4.942 4.942 4.997 -0.055 RESID 108 (V): C 175.854 175.854 176.567 -0.713 RESID 108 (V): CA 60.017 60.017 59.896 0.121 RESID 108 (V): CB 32.844 32.844 32.129 0.715 RESID 108 (V): H 8.561 8.561 8.440 0.121 RESID 109 (T): N 120.144 120.144 119.257 0.887 RESID 109 (T): HA 4.815 4.815 4.549 0.266 RESID 109 (T): C 171.867 171.867 175.003 -3.136 RESID 109 (T): CA 59.613 59.613 60.485 -0.872 RESID 109 (T): CB 69.720 69.720 68.356 1.364 RESID 109 (T): H 8.803 8.803 8.475 0.328 RESID 110 (D): N 123.212 123.212 123.210 0.002 RESID 110 (D): HA 4.969 4.969 4.429 0.540 RESID 110 (D): C 175.739 175.739 175.920 -0.181 RESID 110 (D): CA 53.243 53.243 56.682 -3.439 RESID 110 (D): CB 41.351 41.351 40.294 1.056 RESID 110 (D): H 8.363 8.363 8.075 0.288 RESID 111 (N): N 116.298 116.298 119.897 -3.599 RESID 111 (N): HA 4.876 4.876 4.698 0.178 RESID 111 (N): C 174.756 174.756 175.915 -1.159 RESID 111 (N): CA 52.132 52.132 53.236 -1.104 RESID 111 (N): CB 40.765 40.765 37.850 2.915 RESID 111 (N): H 8.085 8.085 8.162 -0.077 RESID 112 (E): HA 3.848 3.848 3.892 -0.044 RESID 112 (E): C 177.016 177.016 177.583 -0.567 RESID 112 (E): CA 59.480 59.480 59.520 -0.040 RESID 112 (E): CB 29.674 29.674 29.679 -0.005 RESID 113 (D): N 121.033 121.033 120.312 0.721 RESID 113 (D): HA 4.413 4.413 4.351 0.062 RESID 113 (D): C 178.988 178.988 178.460 0.528 RESID 113 (D): CA 57.855 57.855 57.414 0.441 RESID 113 (D): CB 40.502 40.502 40.437 0.065 RESID 113 (D): H 8.219 8.219 8.483 -0.264 RESID 114 (E): N 121.280 121.280 119.092 2.188 RESID 114 (E): HA 4.065 4.065 4.063 0.002 RESID 114 (E): C 178.776 178.776 178.237 0.539 RESID 114 (E): CA 58.714 58.714 59.035 -0.321 RESID 114 (E): CB 29.213 29.213 29.480 -0.268 RESID 114 (E): H 8.296 8.296 8.449 -0.153 RESID 115 (A): N 120.924 120.924 122.487 -1.563 RESID 115 (A): HA 3.838 3.838 3.986 -0.148 RESID 115 (A): C 178.502 178.502 179.511 -1.009 RESID 115 (A): CA 55.638 55.638 55.445 0.193 RESID 115 (A): CB 18.497 18.497 17.965 0.532 RESID 115 (A): H 7.853 7.853 7.977 -0.124 RESID 116 (K): N 116.616 116.616 118.116 -1.500 RESID 116 (K): HA 3.719 3.719 3.973 -0.254 RESID 116 (K): C 178.097 178.097 178.877 -0.780 RESID 116 (K): CA 60.752 60.752 59.240 1.512 RESID 116 (K): CB 32.555 32.555 32.049 0.506 RESID 116 (K): H 8.091 8.091 7.657 0.434 RESID 117 (K): N 118.990 118.990 118.824 0.166 RESID 117 (K): HA 3.911 3.911 4.030 -0.119 RESID 117 (K): C 179.186 179.186 179.422 -0.236 RESID 117 (K): CA 59.571 59.571 59.578 -0.007 RESID 117 (K): CB 32.520 32.520 32.333 0.188 RESID 117 (K): H 7.742 7.742 7.622 0.120 RESID 118 (R): N 117.441 117.441 119.244 -1.803 RESID 118 (R): HA 4.140 4.140 4.116 0.024 RESID 118 (R): C 178.921 178.921 178.787 0.134 RESID 118 (R): CA 57.671 57.671 58.094 -0.423 RESID 118 (R): CB 29.661 29.661 29.568 0.093 RESID 118 (R): H 8.468 8.468 8.207 0.261 RESID 119 (L): N 120.100 120.100 120.322 -0.222 RESID 119 (L): HA 3.960 3.960 3.937 0.023 RESID 119 (L): C 177.554 177.554 178.636 -1.082 RESID 119 (L): CA 57.881 57.881 58.181 -0.300 RESID 119 (L): CB 41.889 41.889 41.293 0.596 RESID 119 (L): H 8.322 8.322 7.825 0.496 RESID 120 (K): N 118.238 118.238 119.624 -1.386 RESID 120 (K): HA 3.822 3.822 3.935 -0.113 RESID 120 (K): C 178.703 178.703 178.758 -0.055 RESID 120 (K): CA 60.346 60.346 59.465 0.881 RESID 120 (K): CB 32.236 32.236 32.289 -0.053 RESID 120 (K): H 7.990 7.990 7.645 0.345 RESID 121 (E): HA 4.022 4.022 4.088 -0.066 RESID 121 (E): C 177.769 177.769 179.094 -1.325 RESID 121 (E): CA 58.922 58.922 58.907 0.015 RESID 121 (E): CB 29.454 29.454 29.204 0.250 RESID 122 (L): N 119.454 119.454 118.863 0.591 RESID 122 (L): HA 4.133 4.133 4.029 0.104 RESID 122 (L): C 178.991 178.991 179.204 -0.213 RESID 122 (L): CA 57.326 57.326 57.515 -0.189 RESID 122 (L): CB 41.679 41.679 41.974 -0.295 RESID 122 (L): H 7.930 7.930 7.788 0.142 RESID 123 (L): N 117.862 117.862 118.711 -0.849 RESID 123 (L): HA 4.067 4.067 3.954 0.113 RESID 123 (L): C 179.178 179.178 179.537 -0.359 RESID 123 (L): CA 56.920 56.920 57.948 -1.028 RESID 123 (L): CB 41.210 41.210 41.379 -0.169 RESID 123 (L): H 8.095 8.095 7.632 0.463 RESID 124 (E): N 118.975 118.975 116.524 2.451 RESID 124 (E): HA 4.129 4.129 4.125 0.004 RESID 124 (E): C 177.777 177.777 177.620 0.157 RESID 124 (E): CA 58.087 58.087 58.553 -0.466 RESID 124 (E): CB 29.540 29.540 29.578 -0.038 RESID 124 (E): H 7.930 7.930 8.128 -0.198 RESID 125 (K): N 118.933 118.933 117.482 1.451 RESID 125 (K): HA 4.337 4.337 4.402 -0.065 RESID 125 (K): C 178.188 178.188 177.021 1.167 RESID 125 (K): CA 56.980 56.980 55.996 0.984 RESID 125 (K): CB 32.608 32.608 33.794 -1.186 RESID 125 (K): H 7.729 7.729 7.526 0.203 RESID 126 (V): N 117.933 117.933 115.241 2.692 RESID 126 (V): HA 4.022 4.022 3.714 0.308 RESID 126 (V): C 176.947 176.947 174.026 2.921 RESID 126 (V): CA 63.641 63.641 63.514 0.127 RESID 126 (V): CB 31.859 31.859 31.011 0.848 RESID 126 (V): H 8.044 8.044 7.920 0.124 RESID 127 (G): N 109.813 109.813 104.454 5.359 RESID 127 (G): C 174.264 174.264 172.390 1.874 RESID 127 (G): CA 45.279 45.279 45.151 0.128 RESID 127 (G): H 8.279 8.279 7.440 0.839 RESID 128 (S): N 115.185 115.185 115.367 -0.182 RESID 128 (S): HA 4.462 4.462 4.711 -0.249 RESID 128 (S): C 174.775 174.775 172.795 1.980 RESID 128 (S): CA 58.739 58.739 57.553 1.187 RESID 128 (S): CB 63.850 63.850 65.083 -1.233 RESID 128 (S): H 8.048 8.048 8.291 -0.243 RESID 129 (L): N 123.060 123.060 118.786 4.274 RESID 129 (L): HA 4.298 4.298 4.782 -0.484 RESID 129 (L): C 177.313 177.313 175.091 2.222 RESID 129 (L): CA 55.158 55.158 54.767 0.391 RESID 129 (L): CB 41.837 41.837 43.680 -1.843 RESID 129 (L): H 8.147 8.147 8.219 -0.072 RESID 130 (E): N 120.088 120.088 119.805 0.283 RESID 130 (E): HA 4.181 4.181 4.654 -0.473 RESID 130 (E): C 176.148 176.148 175.021 1.127 RESID 130 (E): CA 56.726 56.726 55.812 0.915 RESID 130 (E): CB 30.026 30.026 31.974 -1.948 RESID 130 (E): H 8.242 8.242 8.445 -0.203 N HA C CA CB H RESID 3 (T): ----- 0.188 -1.701 0.113 2.316 ----- RESID 4 (V): -2.974 0.063 -1.410 -1.275 1.648 0.116 RESID 5 (V): 2.093 -0.570 -0.856 0.625 -0.293 -0.116 RESID 6 (I): -0.833 0.099 -2.239 0.225 1.290 0.526 RESID 7 (V): -0.179 0.158 -1.828 -0.686 1.149 1.186 RESID 8 (V): -2.735 -0.074 0.470 -0.063 0.064 0.989 RESID 9 (S): 0.172 -0.389 0.130 1.004 -0.537 -0.182 RESID 10 (N): ----- 0.423 0.823 -0.280 -0.019 ----- RESID 11 (D): 0.762 -0.022 -0.110 0.660 -1.266 0.676 RESID 12 (E): 4.908 -0.323 -0.632 0.656 -0.280 0.418 RESID 13 (R): -0.742 -0.191 0.172 0.158 -1.291 0.570 RESID 14 (I): -1.819 -0.237 0.000 0.538 -0.119 -0.920 RESID 15 (L): -2.378 -0.256 -1.292 0.291 -0.399 -0.023 RESID 16 (E): -1.402 -0.181 0.210 -0.035 0.139 -0.009 RESID 17 (E): -1.228 -0.085 0.977 0.449 0.151 0.198 RESID 18 (L): 0.170 -0.118 -1.734 0.149 -0.627 0.435 RESID 19 (L): 2.150 -0.039 0.118 0.745 -0.744 -0.004 RESID 20 (E): -0.349 -0.007 -1.426 -0.078 -0.502 -0.093 RESID 21 (V): -1.449 -0.069 0.629 -0.004 -0.374 0.009 RESID 22 (V): 1.181 -0.262 -1.010 0.507 -0.256 0.471 RESID 23 (L): -0.806 0.052 0.777 -0.870 0.382 0.312 RESID 24 (K): -2.917 0.056 -0.926 -1.486 -0.029 -0.034 RESID 25 (S): 1.546 0.124 -0.231 0.763 -0.255 -0.201 RESID 26 (D): -0.209 -0.066 -0.309 -1.044 -0.169 0.072 RESID 27 (P): ----- 0.004 0.392 0.002 -0.129 ----- RESID 28 (N): -0.346 -0.082 0.070 0.030 -0.160 0.449 RESID 29 (V): -1.401 -0.081 -0.155 -0.738 0.552 -0.137 RESID 30 (K): -2.371 0.045 -1.206 0.029 -1.164 0.142 RESID 31 (T): -3.909 0.451 0.092 -1.464 1.842 -0.202 RESID 32 (V): -5.278 -0.008 -2.127 -0.770 -0.271 -0.460 RESID 33 (R): 1.904 0.364 -2.145 -1.815 -0.356 0.275 RESID 34 (T): 4.235 0.123 -3.730 -0.501 -3.055 -0.171 RESID 35 (D): -0.224 0.337 -0.942 -0.759 0.951 -0.383 RESID 36 (D): -2.465 0.031 -0.875 -2.234 2.532 0.346 RESID 37 (K): 1.782 -0.073 -1.128 -0.294 0.463 0.841 RESID 38 (E): -0.102 0.051 1.336 -0.182 0.213 -0.488 RESID 39 (K): 1.163 0.073 -0.385 -1.073 -1.522 0.083 RESID 40 (V): -2.752 -0.252 -0.485 1.209 -0.583 -0.221 RESID 41 (K): -0.721 -0.128 -1.003 1.108 0.190 -0.189 RESID 42 (E): 0.302 -0.098 0.815 0.666 0.609 0.074 RESID 43 (E): -2.060 0.097 0.544 -0.376 -0.336 0.259 RESID 44 (I): 2.474 -0.037 -0.969 0.544 -0.423 0.476 RESID 45 (E): 0.490 -0.056 0.076 0.430 -0.024 0.401 RESID 46 (K): -1.243 -0.068 0.074 0.337 0.091 0.084 RESID 47 (A): -0.618 -0.010 0.528 0.240 -0.781 0.479 RESID 48 (R): 1.463 0.071 1.228 0.140 -0.712 0.577 RESID 49 (K): 0.415 -0.083 -0.400 0.411 0.180 0.414 RESID 50 (Q): 0.443 0.053 -0.983 -0.198 0.167 0.025 RESID 51 (G): 2.923 ----- 0.470 0.942 ----- 0.346 RESID 52 (R): -0.988 0.049 -1.095 -0.551 1.062 -0.202 RESID 53 (P): ----- 0.348 -1.447 -1.057 -0.584 ----- RESID 54 (I): -3.832 0.319 -2.125 -1.448 -0.405 -0.082 RESID 55 (V): -3.203 -0.090 -1.347 -0.937 0.442 -0.136 RESID 56 (I): -0.670 -0.102 -1.781 0.519 2.804 0.854 RESID 57 (F): -2.804 0.003 -1.112 -0.318 0.690 0.089 RESID 58 (I): 2.239 -0.073 -1.636 0.010 -0.346 0.350 RESID 59 (R): 1.564 -0.331 0.760 1.120 -3.074 -0.206 RESID 60 (G): -0.072 ----- 0.210 -0.355 ----- -0.671 RESID 61 (A): -2.034 0.012 -1.657 -0.225 0.079 -0.074 RESID 62 (Y): ----- 0.492 ----- 4.752 -0.081 ----- RESID 63 (E): ----- -0.045 -2.080 -0.349 0.346 ----- RESID 64 (E): 0.531 -0.097 -0.643 0.540 -0.177 0.772 RESID 65 (V): -3.625 -0.034 -0.911 -0.934 0.253 -0.278 RESID 66 (V): 0.055 -0.319 -0.383 1.392 0.429 0.356 RESID 67 (R): ----- -0.376 -0.221 -0.103 -0.771 ----- RESID 68 (D): -0.782 -0.375 0.256 -0.621 0.946 -0.216 RESID 69 (I): -1.060 -0.097 -0.735 -0.592 -0.762 0.812 RESID 70 (V): 0.446 -0.261 -1.123 0.849 0.581 0.198 RESID 71 (E): -2.389 -0.178 -0.220 -0.059 -0.557 0.227 RESID 72 (Y): -0.148 0.036 -0.623 -0.360 -0.369 0.271 RESID 73 (A): -0.256 -0.311 -0.465 0.018 0.112 0.635 RESID 74 (Q): -1.490 0.172 1.923 0.619 -0.144 0.506 RESID 75 (K): 3.343 -0.001 -0.107 0.846 -0.363 0.782 RESID 76 (E): 1.344 -0.203 -0.809 0.215 0.805 -0.121 RESID 77 (G): -0.859 ----- -0.324 -0.102 ----- 0.355 RESID 78 (L): 1.698 0.040 -0.623 -0.513 -0.745 0.026 RESID 79 (R): -1.460 0.027 0.427 0.488 1.342 0.123 RESID 80 (V): -2.682 0.807 0.005 -1.029 1.971 -0.032 RESID 81 (L): -1.275 -0.191 -0.081 0.489 -0.465 -0.318 RESID 82 (V): -5.887 0.668 0.016 -1.176 2.735 0.165 RESID 83 (I): -1.680 0.395 -1.476 -0.663 1.800 1.077 RESID 84 (K): 1.988 -0.185 -1.441 -0.721 -1.671 0.118 RESID 85 (V): 2.708 0.336 0.170 -0.810 0.137 0.020 RESID 86 (A): 1.011 -0.174 -2.261 0.354 2.337 0.259 RESID 87 (Q): -4.903 0.253 -0.506 -2.630 0.924 0.220 RESID 88 (D): ----- -0.271 ----- 0.849 -0.180 ----- RESID 89 (Q): ----- -0.509 ----- 1.367 -2.612 ----- RESID 92 (L): 6.241 -0.076 ----- -2.272 0.428 0.194 RESID 93 (E): ----- ----- ----- ----- 0.628 ----- RESID 94 (R): ----- -0.067 0.008 -0.485 -0.572 ----- RESID 95 (F): -2.517 0.202 ----- -1.196 -1.183 0.784 RESID 96 (Y): ----- -0.162 0.404 1.615 -0.788 ----- RESID 97 (E): 1.111 0.383 0.262 -0.363 -0.195 -0.329 RESID 98 (Q): -0.334 -0.104 -0.701 -0.027 -0.307 0.244 RESID 99 (L): -1.299 -0.127 -0.702 -0.245 0.334 0.451 RESID 100 (K): 0.301 0.600 2.052 0.887 0.460 0.045 RESID 101 (K): 3.359 0.007 -0.069 0.504 -0.139 0.785 RESID 102 (D): 1.709 0.269 -0.973 -1.417 -1.115 0.048 RESID 103 (G): 1.299 ----- -0.321 0.614 ----- -0.051 RESID 104 (V): 1.275 0.154 -0.355 -1.494 0.210 0.471 RESID 105 (D): -0.655 0.003 -0.844 -0.353 -1.010 0.176 RESID 106 (V): 2.419 0.043 0.612 0.826 -0.449 -0.528 RESID 107 (R): -0.055 0.031 -0.657 -0.879 -2.886 0.285 RESID 108 (V): 2.554 -0.055 -0.713 0.121 0.715 0.121 RESID 109 (T): 0.887 0.266 -3.136 -0.872 1.364 0.328 RESID 110 (D): 0.002 0.540 -0.181 -3.439 1.056 0.288 RESID 111 (N): -3.599 0.178 -1.159 -1.104 2.915 -0.077 RESID 112 (E): ----- -0.044 -0.567 -0.040 -0.005 ----- RESID 113 (D): 0.721 0.062 0.528 0.441 0.065 -0.264 RESID 114 (E): 2.188 0.002 0.539 -0.321 -0.268 -0.153 RESID 115 (A): -1.563 -0.148 -1.009 0.193 0.532 -0.124 RESID 116 (K): -1.500 -0.254 -0.780 1.512 0.506 0.434 RESID 117 (K): 0.166 -0.119 -0.236 -0.007 0.188 0.120 RESID 118 (R): -1.803 0.024 0.134 -0.423 0.093 0.261 RESID 119 (L): -0.222 0.023 -1.082 -0.300 0.596 0.496 RESID 120 (K): -1.386 -0.113 -0.055 0.881 -0.053 0.345 RESID 121 (E): ----- -0.066 -1.325 0.015 0.250 ----- RESID 122 (L): 0.591 0.104 -0.213 -0.189 -0.295 0.142 RESID 123 (L): -0.849 0.113 -0.359 -1.028 -0.169 0.463 RESID 124 (E): 2.451 0.004 0.157 -0.466 -0.038 -0.198 RESID 125 (K): 1.451 -0.065 1.167 0.984 -1.186 0.203 RESID 126 (V): 2.692 0.308 2.921 0.127 0.848 0.124 RESID 127 (G): 5.359 ----- 1.874 0.128 ----- 0.839 RESID 128 (S): -0.182 -0.249 1.980 1.187 -1.233 -0.243 RESID 129 (L): 4.274 -0.484 2.222 0.391 -1.843 -0.072 RESID 130 (E): 0.283 -0.473 1.127 0.915 -1.948 -0.203 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 112 Average Difference: 0.114 +/- 2.194 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 120 Average Difference: 0.005 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 120 Average Difference: 0.377 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 126 Average Difference: 0.073 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 121 Average Difference: -0.002 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 112 Average Difference: -0.167 +/- 0.374 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 44.513 0.806 RESID 3 (T): HA 4.820 4.820 5.247 -0.427 RESID 3 (T): C 172.374 172.374 173.519 -1.145 RESID 3 (T): CA 62.760 62.760 60.164 2.596 RESID 3 (T): CB 71.441 71.441 70.789 0.652 RESID 4 (V): N 126.881 126.881 124.109 2.772 RESID 4 (V): HA 4.568 4.568 4.686 -0.118 RESID 4 (V): C 173.116 173.116 174.415 -1.299 RESID 4 (V): CA 60.455 60.455 61.137 -0.682 RESID 4 (V): CB 33.800 33.800 33.167 0.633 RESID 4 (V): H 9.097 9.097 8.860 0.237 RESID 5 (V): N 127.172 127.172 123.259 3.913 RESID 5 (V): HA 4.887 4.887 5.458 -0.571 RESID 5 (V): C 174.091 174.091 175.228 -1.137 RESID 5 (V): CA 60.118 60.118 59.117 1.001 RESID 5 (V): CB 32.935 32.935 33.949 -1.014 RESID 5 (V): H 8.811 8.811 8.874 -0.063 RESID 6 (I): N 127.577 127.577 127.303 0.274 RESID 6 (I): HA 4.620 4.620 4.585 0.035 RESID 6 (I): C 173.328 173.328 175.414 -2.086 RESID 6 (I): CA 59.832 59.832 58.064 1.768 RESID 6 (I): CB 39.930 39.930 37.708 2.222 RESID 6 (I): H 9.210 9.210 7.994 1.216 RESID 7 (V): N 129.024 129.024 129.607 -0.583 RESID 7 (V): HA 4.805 4.805 4.103 0.702 RESID 7 (V): C 173.561 173.561 174.732 -1.171 RESID 7 (V): CA 60.849 60.849 62.267 -1.418 RESID 7 (V): CB 32.360 32.360 31.047 1.313 RESID 7 (V): H 9.294 9.294 8.363 0.931 RESID 8 (V): N 125.318 125.318 128.398 -3.080 RESID 8 (V): HA 5.396 5.396 4.780 0.616 RESID 8 (V): C 175.723 175.723 175.046 0.677 RESID 8 (V): CA 59.617 59.617 60.929 -1.312 RESID 8 (V): CB 34.915 34.915 33.663 1.252 RESID 8 (V): H 8.898 8.898 8.718 0.180 RESID 9 (S): N 116.544 116.544 119.840 -3.296 RESID 9 (S): HA 4.724 4.724 4.741 -0.017 RESID 9 (S): C 174.552 174.552 173.003 1.549 RESID 9 (S): CA 57.419 57.419 57.528 -0.109 RESID 9 (S): CB 64.998 64.998 64.653 0.345 RESID 9 (S): H 7.833 7.833 8.027 -0.194 RESID 10 (N): HA 4.912 4.912 4.862 0.050 RESID 10 (N): C 176.170 176.170 174.306 1.864 RESID 10 (N): CA 54.141 54.141 53.103 1.038 RESID 10 (N): CB 38.626 38.626 38.846 -0.220 RESID 11 (D): N 120.164 120.164 121.475 -1.311 RESID 11 (D): HA 4.843 4.843 4.853 -0.010 RESID 11 (D): C 176.148 176.148 176.203 -0.055 RESID 11 (D): CA 52.620 52.620 53.698 -1.078 RESID 11 (D): CB 42.631 42.631 42.526 0.105 RESID 11 (D): H 8.142 8.142 7.640 0.502 RESID 12 (E): N 127.184 127.184 124.422 2.762 RESID 12 (E): HA 3.853 3.853 4.051 -0.198 RESID 12 (E): C 177.853 177.853 178.370 -0.517 RESID 12 (E): CA 59.547 59.547 59.808 -0.261 RESID 12 (E): CB 29.819 29.819 29.680 0.139 RESID 12 (E): H 9.152 9.152 9.008 0.144 RESID 13 (R): N 119.026 119.026 117.522 1.504 RESID 13 (R): HA 4.103 4.103 4.291 -0.188 RESID 13 (R): C 179.151 179.151 178.483 0.668 RESID 13 (R): CA 58.943 58.943 59.065 -0.121 RESID 13 (R): CB 28.757 28.757 29.867 -1.110 RESID 13 (R): H 8.389 8.389 8.400 -0.011 RESID 14 (I): N 119.238 119.238 119.625 -0.387 RESID 14 (I): HA 3.601 3.601 3.997 -0.396 RESID 14 (I): C 177.905 177.905 177.738 0.167 RESID 14 (I): CA 64.666 64.666 62.252 2.414 RESID 14 (I): CB 36.780 36.780 36.656 0.124 RESID 14 (I): H 7.254 7.254 7.979 -0.725 RESID 15 (L): N 117.008 117.008 120.499 -3.491 RESID 15 (L): HA 3.921 3.921 4.167 -0.246 RESID 15 (L): C 178.062 178.062 179.372 -1.310 RESID 15 (L): CA 58.411 58.411 58.541 -0.130 RESID 15 (L): CB 41.169 41.169 41.593 -0.423 RESID 15 (L): H 7.412 7.412 7.742 -0.330 RESID 16 (E): N 117.637 117.637 118.802 -1.165 RESID 16 (E): HA 3.701 3.701 3.909 -0.208 RESID 16 (E): C 179.182 179.182 178.939 0.243 RESID 16 (E): CA 59.417 59.417 59.486 -0.069 RESID 16 (E): CB 29.459 29.459 29.392 0.067 RESID 16 (E): H 7.981 7.981 8.207 -0.226 RESID 17 (E): N 119.759 119.759 121.039 -1.280 RESID 17 (E): HA 4.016 4.016 4.266 -0.250 RESID 17 (E): C 179.949 179.949 179.073 0.876 RESID 17 (E): CA 59.195 59.195 58.845 0.350 RESID 17 (E): CB 29.540 29.540 29.380 0.160 RESID 17 (E): H 8.248 8.248 8.107 0.141 RESID 18 (L): N 119.764 119.764 119.194 0.570 RESID 18 (L): HA 4.081 4.081 4.194 -0.113 RESID 18 (L): C 177.620 177.620 179.163 -1.543 RESID 18 (L): CA 57.678 57.678 57.632 0.046 RESID 18 (L): CB 41.110 41.110 41.633 -0.523 RESID 18 (L): H 8.486 8.486 8.139 0.347 RESID 19 (L): N 123.102 123.102 121.003 2.099 RESID 19 (L): HA 3.662 3.662 3.686 -0.024 RESID 19 (L): C 178.343 178.343 178.317 0.026 RESID 19 (L): CA 59.236 59.236 58.341 0.895 RESID 19 (L): CB 40.651 40.651 41.329 -0.678 RESID 19 (L): H 7.870 7.870 7.723 0.147 RESID 20 (E): N 117.884 117.884 118.738 -0.854 RESID 20 (E): HA 3.904 3.904 3.938 -0.034 RESID 20 (E): C 177.707 177.707 179.257 -1.550 RESID 20 (E): CA 59.392 59.392 59.625 -0.233 RESID 20 (E): CB 28.977 28.977 29.427 -0.450 RESID 20 (E): H 7.497 7.497 7.797 -0.300 RESID 21 (V): N 117.709 117.709 119.198 -1.489 RESID 21 (V): HA 3.624 3.624 3.784 -0.160 RESID 21 (V): C 178.523 178.523 177.948 0.575 RESID 21 (V): CA 66.197 66.197 66.531 -0.334 RESID 21 (V): CB 31.147 31.147 31.439 -0.292 RESID 21 (V): H 7.514 7.514 7.660 -0.146 RESID 22 (V): N 121.233 121.233 119.539 1.694 RESID 22 (V): HA 3.446 3.446 3.762 -0.316 RESID 22 (V): C 176.868 176.868 177.946 -1.078 RESID 22 (V): CA 67.013 67.013 66.621 0.392 RESID 22 (V): CB 31.314 31.314 31.656 -0.342 RESID 22 (V): H 7.863 7.863 7.273 0.590 RESID 23 (L): N 118.101 118.101 119.021 -0.920 RESID 23 (L): HA 4.065 4.065 4.063 0.002 RESID 23 (L): C 179.701 179.701 178.140 1.561 RESID 23 (L): CA 57.296 57.296 57.864 -0.568 RESID 23 (L): CB 41.704 41.704 41.720 -0.016 RESID 23 (L): H 8.151 8.151 8.181 -0.031 RESID 24 (K): N 114.622 114.622 115.632 -1.010 RESID 24 (K): HA 4.137 4.137 4.141 -0.004 RESID 24 (K): C 178.062 178.062 178.684 -0.622 RESID 24 (K): CA 57.368 57.368 58.021 -0.653 RESID 24 (K): CB 32.594 32.594 32.010 0.584 RESID 24 (K): H 7.823 7.823 7.856 -0.033 RESID 25 (S): N 115.474 115.474 116.106 -0.632 RESID 25 (S): HA 4.377 4.377 4.294 0.083 RESID 25 (S): C 174.520 174.520 174.888 -0.368 RESID 25 (S): CA 61.049 61.049 60.786 0.263 RESID 25 (S): CB 63.777 63.777 64.248 -0.471 RESID 25 (S): H 7.798 7.798 7.747 0.051 RESID 26 (D): N 117.424 117.424 118.314 -0.890 RESID 26 (D): HA 4.886 4.886 4.937 -0.051 RESID 26 (D): C 173.521 173.521 174.130 -0.609 RESID 26 (D): CA 52.048 52.048 53.313 -1.266 RESID 26 (D): CB 42.202 42.202 42.418 -0.216 RESID 26 (D): H 7.990 7.990 8.059 -0.069 RESID 27 (P): HA 4.645 4.645 4.430 0.215 RESID 27 (P): C 177.016 177.016 176.878 0.138 RESID 27 (P): CA 63.601 63.601 64.498 -0.897 RESID 27 (P): CB 32.173 32.173 32.430 -0.257 RESID 28 (N): N 115.839 115.839 116.123 -0.284 RESID 28 (N): HA 4.692 4.692 4.656 0.036 RESID 28 (N): C 175.701 175.701 175.978 -0.277 RESID 28 (N): CA 53.472 53.472 53.189 0.283 RESID 28 (N): CB 39.213 39.213 39.031 0.182 RESID 28 (N): H 8.608 8.608 7.902 0.706 RESID 29 (V): N 120.770 120.770 122.035 -1.265 RESID 29 (V): HA 3.815 3.815 3.884 -0.069 RESID 29 (V): C 175.023 175.023 175.305 -0.282 RESID 29 (V): CA 62.552 62.552 63.142 -0.590 RESID 29 (V): CB 32.147 32.147 32.185 -0.038 RESID 29 (V): H 7.428 7.428 7.621 -0.193 RESID 30 (K): N 127.345 127.345 129.670 -2.325 RESID 30 (K): HA 4.479 4.479 4.284 0.195 RESID 30 (K): C 174.777 174.777 176.122 -1.345 RESID 30 (K): CA 55.204 55.204 55.807 -0.603 RESID 30 (K): CB 31.949 31.949 31.512 0.437 RESID 30 (K): H 8.457 8.457 8.523 -0.066 RESID 31 (T): N 113.552 113.552 119.265 -5.713 RESID 31 (T): HA 5.723 5.723 5.401 0.322 RESID 31 (T): C 174.593 174.593 174.586 0.007 RESID 31 (T): CA 59.030 59.030 60.408 -1.378 RESID 31 (T): CB 72.206 72.206 69.217 2.989 RESID 31 (T): H 8.164 8.164 8.011 0.153 RESID 32 (V): N 119.206 119.206 127.386 -8.180 RESID 32 (V): HA 4.405 4.405 4.333 0.072 RESID 32 (V): C 172.663 172.663 174.219 -1.556 RESID 32 (V): CA 61.072 61.072 61.519 -0.447 RESID 32 (V): CB 35.051 35.051 34.377 0.674 RESID 32 (V): H 8.615 8.615 8.808 -0.193 RESID 33 (R): N 130.278 130.278 129.069 1.209 RESID 33 (R): HA 5.331 5.331 5.232 0.099 RESID 33 (R): C 173.836 173.836 175.706 -1.870 RESID 33 (R): CA 54.150 54.150 55.699 -1.549 RESID 33 (R): CB 30.028 30.028 31.016 -0.988 RESID 33 (R): H 8.996 8.996 8.752 0.244 RESID 34 (T): N 121.695 121.695 121.222 0.473 RESID 34 (T): HA 4.483 4.483 4.380 0.103 RESID 34 (T): C 169.769 169.769 172.689 -2.920 RESID 34 (T): CA 60.814 60.814 61.098 -0.284 RESID 34 (T): CB 67.402 67.402 70.260 -2.858 RESID 34 (T): H 8.126 8.126 8.303 -0.177 RESID 35 (D): N 122.198 122.198 120.551 1.647 RESID 35 (D): HA 4.824 4.824 4.693 0.131 RESID 35 (D): C 174.790 174.790 175.635 -0.845 RESID 35 (D): CA 53.386 53.386 53.707 -0.321 RESID 35 (D): CB 41.848 41.848 41.185 0.663 RESID 35 (D): H 7.983 7.983 8.343 -0.360 RESID 36 (D): N 121.091 121.091 121.764 -0.673 RESID 36 (D): HA 4.593 4.593 4.371 0.222 RESID 36 (D): C 176.189 176.189 176.729 -0.540 RESID 36 (D): CA 53.055 53.055 55.709 -2.654 RESID 36 (D): CB 42.159 42.159 41.502 0.657 RESID 36 (D): H 8.157 8.157 7.907 0.250 RESID 37 (K): N 125.839 125.839 117.266 8.573 RESID 37 (K): HA 3.722 3.722 3.749 -0.027 RESID 37 (K): C 176.870 176.870 176.908 -0.038 RESID 37 (K): CA 59.404 59.404 59.464 -0.060 RESID 37 (K): CB 32.394 32.394 31.016 1.378 RESID 37 (K): H 8.843 8.843 8.214 0.629 RESID 38 (E): N 118.369 118.369 119.007 -0.638 RESID 38 (E): HA 4.007 4.007 3.915 0.092 RESID 38 (E): C 179.502 179.502 178.343 1.159 RESID 38 (E): CA 58.670 58.670 58.819 -0.149 RESID 38 (E): CB 28.474 28.474 29.214 -0.740 RESID 38 (E): H 8.182 8.182 8.195 -0.013 RESID 39 (K): N 121.722 121.722 120.633 1.089 RESID 39 (K): HA 4.165 4.165 4.193 -0.028 RESID 39 (K): C 178.500 178.500 178.559 -0.059 RESID 39 (K): CA 57.736 57.736 58.829 -1.093 RESID 39 (K): CB 31.138 31.138 31.921 -0.783 RESID 39 (K): H 7.524 7.524 7.786 -0.262 RESID 40 (V): N 117.199 117.199 118.094 -0.895 RESID 40 (V): HA 3.228 3.228 3.633 -0.405 RESID 40 (V): C 177.362 177.362 177.983 -0.621 RESID 40 (V): CA 67.642 67.642 65.915 1.727 RESID 40 (V): CB 30.903 30.903 31.556 -0.653 RESID 40 (V): H 7.883 7.883 7.309 0.574 RESID 41 (K): N 117.677 117.677 119.594 -1.917 RESID 41 (K): HA 3.442 3.442 3.809 -0.367 RESID 41 (K): C 177.686 177.686 178.667 -0.981 RESID 41 (K): CA 60.809 60.809 59.942 0.867 RESID 41 (K): CB 31.615 31.615 31.755 -0.140 RESID 41 (K): H 7.567 7.567 7.678 -0.111 RESID 42 (E): N 118.369 118.369 118.117 0.252 RESID 42 (E): HA 4.007 4.007 4.063 -0.056 RESID 42 (E): C 179.725 179.725 179.218 0.507 RESID 42 (E): CA 59.069 59.069 58.766 0.303 RESID 42 (E): CB 29.539 29.539 29.051 0.488 RESID 42 (E): H 7.634 7.634 7.882 -0.248 RESID 43 (E): N 117.906 117.906 120.142 -2.236 RESID 43 (E): HA 4.183 4.183 4.133 0.050 RESID 43 (E): C 179.757 179.757 178.903 0.854 RESID 43 (E): CA 58.366 58.366 58.413 -0.047 RESID 43 (E): CB 28.841 28.841 28.994 -0.153 RESID 43 (E): H 8.162 8.162 7.693 0.469 RESID 44 (I): N 122.291 122.291 120.545 1.746 RESID 44 (I): HA 3.612 3.612 3.647 -0.035 RESID 44 (I): C 177.101 177.101 177.740 -0.639 RESID 44 (I): CA 66.355 66.355 65.803 0.552 RESID 44 (I): CB 37.460 37.460 37.849 -0.389 RESID 44 (I): H 8.742 8.742 8.259 0.483 RESID 45 (E): N 119.892 119.892 121.250 -1.358 RESID 45 (E): HA 4.058 4.058 4.318 -0.260 RESID 45 (E): C 178.991 178.991 179.081 -0.090 RESID 45 (E): CA 59.665 59.665 59.689 -0.024 RESID 45 (E): CB 29.161 29.161 29.629 -0.468 RESID 45 (E): H 8.171 8.171 8.169 0.002 RESID 46 (K): N 118.064 118.064 118.618 -0.554 RESID 46 (K): HA 3.982 3.982 4.049 -0.067 RESID 46 (K): C 178.837 178.837 178.870 -0.033 RESID 46 (K): CA 59.741 59.741 59.284 0.457 RESID 46 (K): CB 32.443 32.443 32.310 0.133 RESID 46 (K): H 7.785 7.785 7.771 0.014 RESID 47 (A): N 121.817 121.817 121.696 0.121 RESID 47 (A): HA 4.031 4.031 4.295 -0.264 RESID 47 (A): C 179.859 179.859 179.780 0.079 RESID 47 (A): CA 55.295 55.295 54.681 0.614 RESID 47 (A): CB 17.656 17.656 18.744 -1.088 RESID 47 (A): H 8.123 8.123 8.014 0.109 RESID 48 (R): N 119.080 119.080 117.390 1.690 RESID 48 (R): HA 4.089 4.089 4.176 -0.087 RESID 48 (R): C 180.155 180.155 178.162 1.993 RESID 48 (R): CA 59.197 59.197 58.182 1.015 RESID 48 (R): CB 29.510 29.510 29.645 -0.136 RESID 48 (R): H 8.768 8.768 8.116 0.652 RESID 49 (K): N 119.951 119.951 118.919 1.032 RESID 49 (K): HA 4.039 4.039 4.176 -0.137 RESID 49 (K): C 178.288 178.288 178.069 0.219 RESID 49 (K): CA 58.837 58.837 58.412 0.425 RESID 49 (K): CB 32.143 32.143 32.812 -0.669 RESID 49 (K): H 8.037 8.037 7.699 0.338 RESID 50 (Q): N 115.284 115.284 117.055 -1.771 RESID 50 (Q): HA 4.342 4.342 4.271 0.071 RESID 50 (Q): C 176.180 176.180 176.338 -0.158 RESID 50 (Q): CA 55.741 55.741 55.888 -0.147 RESID 50 (Q): CB 29.565 29.565 30.271 -0.706 RESID 50 (Q): H 7.740 7.740 8.048 -0.308 RESID 51 (G): N 109.725 109.725 106.611 3.114 RESID 51 (G): C 174.552 174.552 172.831 1.721 RESID 51 (G): CA 46.363 46.363 44.464 1.899 RESID 51 (G): H 8.027 8.027 7.961 0.066 RESID 52 (R): N 119.064 119.064 116.694 2.370 RESID 52 (R): HA 4.897 4.897 4.033 0.864 RESID 52 (R): C 173.123 173.123 173.252 -0.129 RESID 52 (R): CA 52.247 52.247 56.177 -3.930 RESID 52 (R): CB 32.366 32.366 29.375 2.991 RESID 52 (R): H 7.969 7.969 8.031 -0.062 RESID 53 (P): HA 4.855 4.855 4.739 0.116 RESID 53 (P): C 174.069 174.069 176.393 -2.324 RESID 53 (P): CA 61.818 61.818 62.617 -0.799 RESID 53 (P): CB 32.060 32.060 31.637 0.423 RESID 54 (I): N 116.301 116.301 127.138 -10.837 RESID 54 (I): HA 5.238 5.238 4.162 1.076 RESID 54 (I): C 171.709 171.709 174.462 -2.753 RESID 54 (I): CA 57.774 57.774 61.286 -3.512 RESID 54 (I): CB 41.558 41.558 39.074 2.484 RESID 54 (I): H 7.920 7.920 8.074 -0.154 RESID 55 (V): N 126.302 126.302 130.219 -3.917 RESID 55 (V): HA 4.924 4.924 5.182 -0.258 RESID 55 (V): C 173.624 173.624 175.203 -1.579 RESID 55 (V): CA 59.795 59.795 60.303 -0.508 RESID 55 (V): CB 32.828 32.828 32.069 0.759 RESID 55 (V): H 8.652 8.652 8.615 0.037 RESID 56 (I): N 127.503 127.503 128.450 -0.947 RESID 56 (I): HA 4.664 4.664 5.019 -0.355 RESID 56 (I): C 173.479 173.479 175.406 -1.927 RESID 56 (I): CA 59.007 59.007 58.465 0.542 RESID 56 (I): CB 40.285 40.285 38.310 1.975 RESID 56 (I): H 9.124 9.124 8.083 1.041 RESID 57 (F): N 125.302 125.302 128.031 -2.729 RESID 57 (F): HA 5.216 5.216 5.260 -0.044 RESID 57 (F): C 174.536 174.536 176.099 -1.563 RESID 57 (F): CA 56.961 56.961 57.462 -0.501 RESID 57 (F): CB 40.429 40.429 40.357 0.072 RESID 57 (F): H 8.971 8.971 8.326 0.645 RESID 58 (I): N 126.472 126.472 115.733 10.739 RESID 58 (I): HA 4.515 4.515 4.803 -0.288 RESID 58 (I): C 173.391 173.391 173.959 -0.568 RESID 58 (I): CA 59.090 59.090 59.554 -0.464 RESID 58 (I): CB 41.742 41.742 42.037 -0.295 RESID 58 (I): H 9.248 9.248 8.648 0.600 RESID 59 (R): N 124.681 124.681 119.787 4.894 RESID 59 (R): HA 4.929 4.929 5.608 -0.679 RESID 59 (R): C 178.521 178.521 177.868 0.653 RESID 59 (R): CA 55.742 55.742 54.674 1.068 RESID 59 (R): CB 30.918 30.918 33.203 -2.284 RESID 59 (R): H 8.587 8.587 8.822 -0.235 RESID 60 (G): N 108.848 108.848 109.616 -0.768 RESID 60 (G): C 174.775 174.775 174.593 0.182 RESID 60 (G): CA 46.967 46.967 47.020 -0.053 RESID 60 (G): H 7.732 7.732 8.660 -0.928 RESID 61 (A): N 120.877 120.877 123.950 -3.073 RESID 61 (A): HA 4.144 4.144 3.960 0.184 RESID 61 (A): C 177.769 177.769 179.406 -1.637 RESID 61 (A): CA 53.449 53.449 53.943 -0.494 RESID 61 (A): CB 18.371 18.371 18.379 -0.008 RESID 61 (A): H 7.852 7.852 7.731 0.120 RESID 62 (Y): HA 4.800 4.800 4.247 0.553 RESID 62 (Y): CA 63.039 63.039 58.550 4.489 RESID 62 (Y): CB 37.440 37.440 37.335 0.105 RESID 63 (E): HA 3.685 3.685 3.830 -0.145 RESID 63 (E): C 176.251 176.251 177.824 -1.573 RESID 63 (E): CA 59.258 59.258 59.471 -0.213 RESID 63 (E): CB 29.412 29.412 29.003 0.409 RESID 64 (E): N 119.209 119.209 118.701 0.508 RESID 64 (E): HA 3.901 3.901 3.921 -0.020 RESID 64 (E): C 178.251 178.251 179.096 -0.845 RESID 64 (E): CA 59.212 59.212 59.157 0.055 RESID 64 (E): CB 28.645 28.645 29.437 -0.792 RESID 64 (E): H 8.878 8.878 7.381 1.497 RESID 65 (V): N 116.728 116.728 118.572 -1.844 RESID 65 (V): HA 3.982 3.982 3.980 0.002 RESID 65 (V): C 176.915 176.915 178.738 -1.823 RESID 65 (V): CA 64.609 64.609 65.505 -0.896 RESID 65 (V): CB 31.895 31.895 31.327 0.568 RESID 65 (V): H 7.652 7.652 7.759 -0.107 RESID 66 (V): N 119.462 119.462 118.763 0.699 RESID 66 (V): HA 3.314 3.314 3.725 -0.411 RESID 66 (V): C 177.142 177.142 177.572 -0.430 RESID 66 (V): CA 67.335 67.335 66.561 0.774 RESID 66 (V): CB 31.430 31.430 31.317 0.114 RESID 66 (V): H 7.896 7.896 7.594 0.302 RESID 67 (R): HA 3.628 3.628 4.057 -0.429 RESID 67 (R): C 177.841 177.841 178.192 -0.351 RESID 67 (R): CA 60.052 60.052 59.734 0.318 RESID 67 (R): CB 29.393 29.393 30.006 -0.613 RESID 68 (D): N 118.316 118.316 119.223 -0.907 RESID 68 (D): HA 4.361 4.361 4.530 -0.169 RESID 68 (D): C 178.945 178.945 178.548 0.397 RESID 68 (D): CA 57.311 57.311 57.160 0.151 RESID 68 (D): CB 41.514 41.514 40.847 0.667 RESID 68 (D): H 7.625 7.625 7.807 -0.182 RESID 69 (I): N 119.231 119.231 120.414 -1.183 RESID 69 (I): HA 3.630 3.630 3.861 -0.231 RESID 69 (I): C 177.138 177.138 177.978 -0.840 RESID 69 (I): CA 64.540 64.540 64.792 -0.252 RESID 69 (I): CB 37.050 37.050 37.860 -0.810 RESID 69 (I): H 8.113 8.113 7.421 0.692 RESID 70 (V): N 120.164 120.164 120.851 -0.687 RESID 70 (V): HA 3.417 3.417 3.626 -0.209 RESID 70 (V): C 177.079 177.079 177.678 -0.599 RESID 70 (V): CA 67.274 67.274 67.439 -0.165 RESID 70 (V): CB 31.258 31.258 31.270 -0.012 RESID 70 (V): H 8.478 8.478 8.467 0.011 RESID 71 (E): N 118.293 118.293 119.376 -1.083 RESID 71 (E): HA 4.054 4.054 3.981 0.073 RESID 71 (E): C 179.009 179.009 178.923 0.086 RESID 71 (E): CA 59.416 59.416 59.536 -0.120 RESID 71 (E): CB 28.822 28.822 29.395 -0.573 RESID 71 (E): H 8.152 8.152 7.810 0.342 RESID 72 (Y): N 120.091 120.091 120.192 -0.101 RESID 72 (Y): HA 4.162 4.162 4.228 -0.066 RESID 72 (Y): C 176.404 176.404 177.017 -0.613 RESID 72 (Y): CA 61.132 61.132 61.246 -0.114 RESID 72 (Y): CB 38.137 38.137 38.536 -0.399 RESID 72 (Y): H 7.959 7.959 7.449 0.510 RESID 73 (A): N 120.133 120.133 121.056 -0.923 RESID 73 (A): HA 3.630 3.630 3.846 -0.216 RESID 73 (A): C 179.182 179.182 179.362 -0.180 RESID 73 (A): CA 55.112 55.112 55.181 -0.069 RESID 73 (A): CB 18.191 18.191 18.228 -0.037 RESID 73 (A): H 8.604 8.604 8.089 0.515 RESID 74 (Q): N 115.553 115.553 115.390 0.163 RESID 74 (Q): HA 4.138 4.138 4.108 0.030 RESID 74 (Q): C 180.595 180.595 178.421 2.174 RESID 74 (Q): CA 59.095 59.095 57.758 1.337 RESID 74 (Q): CB 28.575 28.575 28.235 0.340 RESID 74 (Q): H 8.619 8.619 8.224 0.395 RESID 75 (K): N 122.396 122.396 119.244 3.152 RESID 75 (K): HA 4.028 4.028 4.066 -0.038 RESID 75 (K): C 178.521 178.521 178.920 -0.399 RESID 75 (K): CA 59.058 59.058 57.812 1.246 RESID 75 (K): CB 31.599 31.599 31.788 -0.189 RESID 75 (K): H 8.123 8.123 7.450 0.673 RESID 76 (E): N 116.294 116.294 116.950 -0.656 RESID 76 (E): HA 4.099 4.099 4.066 0.033 RESID 76 (E): C 175.957 175.957 177.536 -1.579 RESID 76 (E): CA 55.605 55.605 56.999 -1.394 RESID 76 (E): CB 29.824 29.824 29.841 -0.017 RESID 76 (E): H 7.450 7.450 7.595 -0.145 RESID 77 (G): N 107.446 107.446 107.798 -0.352 RESID 77 (G): C 174.520 174.520 174.417 0.103 RESID 77 (G): CA 45.807 45.807 45.532 0.275 RESID 77 (G): H 7.763 7.763 7.693 0.070 RESID 78 (L): N 120.179 120.179 119.036 1.143 RESID 78 (L): HA 4.388 4.388 4.380 0.008 RESID 78 (L): C 175.914 175.914 176.567 -0.653 RESID 78 (L): CA 53.472 53.472 54.000 -0.528 RESID 78 (L): CB 41.889 41.889 42.754 -0.865 RESID 78 (L): H 7.930 7.930 7.536 0.394 RESID 79 (R): N 122.207 122.207 123.105 -0.898 RESID 79 (R): HA 4.397 4.397 4.340 0.057 RESID 79 (R): C 174.960 174.960 174.476 0.484 RESID 79 (R): CA 55.648 55.648 54.787 0.861 RESID 79 (R): CB 30.476 30.476 29.415 1.061 RESID 79 (R): H 8.241 8.241 8.171 0.070 RESID 80 (V): N 123.333 123.333 126.417 -3.084 RESID 80 (V): HA 5.295 5.295 4.499 0.796 RESID 80 (V): C 174.048 174.048 174.040 0.008 RESID 80 (V): CA 60.041 60.041 61.246 -1.205 RESID 80 (V): CB 34.305 34.305 32.512 1.793 RESID 80 (V): H 8.359 8.359 8.370 -0.011 RESID 81 (L): N 128.719 128.719 130.795 -2.076 RESID 81 (L): HA 5.104 5.104 5.295 -0.191 RESID 81 (L): C 174.484 174.484 174.481 0.003 RESID 81 (L): CA 54.120 54.120 53.576 0.544 RESID 81 (L): CB 44.955 44.955 45.564 -0.609 RESID 81 (L): H 8.650 8.650 9.037 -0.387 RESID 82 (V): N 122.487 122.487 124.028 -1.541 RESID 82 (V): HA 5.097 5.097 4.491 0.606 RESID 82 (V): C 174.525 174.525 174.294 0.231 RESID 82 (V): CA 60.285 60.285 60.650 -0.365 RESID 82 (V): CB 34.789 34.789 32.811 1.978 RESID 82 (V): H 8.781 8.781 8.508 0.273 RESID 83 (I): N 128.082 128.082 128.569 -0.487 RESID 83 (I): HA 4.930 4.930 4.796 0.134 RESID 83 (I): C 172.925 172.925 174.861 -1.936 RESID 83 (I): CA 59.941 59.941 60.573 -0.632 RESID 83 (I): CB 40.186 40.186 38.302 1.884 RESID 83 (I): H 9.527 9.527 8.717 0.810 RESID 84 (K): N 128.493 128.493 126.616 1.877 RESID 84 (K): HA 5.048 5.048 5.110 -0.062 RESID 84 (K): C 174.027 174.027 175.503 -1.476 RESID 84 (K): CA 53.253 53.253 53.991 -0.738 RESID 84 (K): CB 34.652 34.652 35.453 -0.801 RESID 84 (K): H 8.721 8.721 8.796 -0.075 RESID 85 (V): N 126.729 126.729 124.075 2.654 RESID 85 (V): HA 4.736 4.736 4.025 0.711 RESID 85 (V): C 175.935 175.935 175.325 0.610 RESID 85 (V): CA 60.200 60.200 62.257 -2.057 RESID 85 (V): CB 30.847 30.847 31.332 -0.485 RESID 85 (V): H 8.643 8.643 7.950 0.693 RESID 86 (A): N 132.930 132.930 130.979 1.951 RESID 86 (A): HA 4.430 4.430 4.292 0.138 RESID 86 (A): C 175.635 175.635 176.986 -1.351 RESID 86 (A): CA 51.504 51.504 52.695 -1.191 RESID 86 (A): CB 20.821 20.821 19.729 1.092 RESID 86 (A): H 8.835 8.835 8.240 0.595 RESID 87 (Q): N 118.719 118.719 123.272 -4.553 RESID 87 (Q): HA 4.469 4.469 4.356 0.113 RESID 87 (Q): C 175.949 175.949 175.074 0.875 RESID 87 (Q): CA 55.260 55.260 55.235 0.025 RESID 87 (Q): CB 30.432 30.432 28.741 1.691 RESID 87 (Q): H 8.570 8.570 8.577 -0.007 RESID 88 (D): HA 4.480 4.480 4.198 0.282 RESID 88 (D): CA 55.454 55.454 55.303 0.151 RESID 88 (D): CB 41.204 41.204 40.513 0.691 RESID 89 (Q): HA 4.047 4.047 4.422 -0.375 RESID 89 (Q): CA 56.687 56.687 55.192 1.495 RESID 89 (Q): CB 27.850 27.850 28.623 -0.773 RESID 92 (L): N 125.291 125.291 120.232 5.059 RESID 92 (L): HA 4.201 4.201 4.100 0.101 RESID 92 (L): CA 55.057 55.057 57.787 -2.730 RESID 92 (L): CB 42.046 42.046 41.853 0.193 RESID 92 (L): H 8.277 8.277 7.930 0.347 RESID 93 (E): CB 29.756 29.756 29.436 0.320 RESID 94 (R): HA 4.049 4.049 4.186 -0.137 RESID 94 (R): C 178.544 178.544 178.766 -0.222 RESID 94 (R): CA 58.607 58.607 59.221 -0.614 RESID 94 (R): CB 29.614 29.614 30.410 -0.796 RESID 95 (F): N 117.407 117.407 121.290 -3.883 RESID 95 (F): HA 4.375 4.375 4.401 -0.026 RESID 95 (F): CA 60.231 60.231 60.934 -0.703 RESID 95 (F): CB 37.942 37.942 39.089 -1.147 RESID 95 (F): H 8.419 8.419 8.155 0.264 RESID 96 (Y): HA 3.808 3.808 4.004 -0.196 RESID 96 (Y): C 177.728 177.728 177.201 0.527 RESID 96 (Y): CA 63.156 63.156 61.416 1.740 RESID 96 (Y): CB 37.700 37.700 38.266 -0.565 RESID 97 (E): N 119.054 119.054 118.094 0.960 RESID 97 (E): HA 4.063 4.063 3.739 0.324 RESID 97 (E): C 179.071 179.071 178.681 0.390 RESID 97 (E): CA 58.760 58.760 59.352 -0.592 RESID 97 (E): CB 29.172 29.172 29.412 -0.240 RESID 97 (E): H 7.858 7.858 7.700 0.158 RESID 98 (Q): N 119.385 119.385 118.953 0.432 RESID 98 (Q): HA 3.901 3.901 3.923 -0.022 RESID 98 (Q): C 177.599 177.599 178.783 -1.184 RESID 98 (Q): CA 58.311 58.311 58.584 -0.273 RESID 98 (Q): CB 27.766 27.766 28.075 -0.309 RESID 98 (Q): H 7.747 7.747 7.521 0.226 RESID 99 (L): N 118.348 118.348 119.179 -0.831 RESID 99 (L): HA 4.019 4.019 3.776 0.243 RESID 99 (L): C 178.669 178.669 178.774 -0.105 RESID 99 (L): CA 57.430 57.430 58.136 -0.706 RESID 99 (L): CB 41.503 41.503 41.266 0.237 RESID 99 (L): H 7.891 7.891 7.388 0.503 RESID 100 (K): N 118.332 118.332 117.028 1.304 RESID 100 (K): HA 4.509 4.509 4.298 0.211 RESID 100 (K): C 180.846 180.846 179.016 1.830 RESID 100 (K): CA 59.088 59.088 58.260 0.829 RESID 100 (K): CB 32.269 32.269 32.122 0.147 RESID 100 (K): H 7.560 7.560 7.395 0.165 RESID 101 (K): N 121.944 121.944 118.892 3.052 RESID 101 (K): HA 4.072 4.072 4.120 -0.048 RESID 101 (K): C 177.707 177.707 177.588 0.119 RESID 101 (K): CA 58.871 58.871 58.017 0.853 RESID 101 (K): CB 32.095 32.095 32.320 -0.225 RESID 101 (K): H 7.959 7.959 7.779 0.180 RESID 102 (D): N 118.788 118.788 117.149 1.639 RESID 102 (D): HA 4.694 4.694 4.604 0.090 RESID 102 (D): C 176.359 176.359 177.016 -0.657 RESID 102 (D): CA 54.579 54.579 54.986 -0.407 RESID 102 (D): CB 40.574 40.574 42.427 -1.853 RESID 102 (D): H 7.893 7.893 7.772 0.121 RESID 103 (G): N 107.024 107.024 107.446 -0.422 RESID 103 (G): C 174.328 174.328 173.177 1.151 RESID 103 (G): CA 45.345 45.345 45.250 0.095 RESID 103 (G): H 7.866 7.866 7.837 0.029 RESID 104 (V): N 123.060 123.060 120.441 2.619 RESID 104 (V): HA 3.973 3.973 4.326 -0.353 RESID 104 (V): C 175.023 175.023 174.031 0.992 RESID 104 (V): CA 61.878 61.878 60.576 1.302 RESID 104 (V): CB 32.088 32.088 34.350 -2.262 RESID 104 (V): H 7.955 7.955 7.844 0.111 RESID 105 (D): N 127.987 127.987 127.293 0.694 RESID 105 (D): HA 4.575 4.575 4.738 -0.163 RESID 105 (D): C 173.624 173.624 174.223 -0.599 RESID 105 (D): CA 54.087 54.087 53.433 0.654 RESID 105 (D): CB 40.660 40.660 43.124 -2.464 RESID 105 (D): H 8.399 8.399 8.122 0.277 RESID 106 (V): N 125.798 125.798 120.439 5.359 RESID 106 (V): HA 4.815 4.815 4.862 -0.047 RESID 106 (V): C 174.902 174.902 175.501 -0.599 RESID 106 (V): CA 60.194 60.194 61.154 -0.960 RESID 106 (V): CB 34.179 34.179 35.059 -0.879 RESID 106 (V): H 7.550 7.550 8.132 -0.582 RESID 107 (R): N 128.099 128.099 126.384 1.715 RESID 107 (R): HA 4.876 4.876 4.764 0.112 RESID 107 (R): C 173.815 173.815 174.915 -1.100 RESID 107 (R): CA 53.386 53.386 54.313 -0.927 RESID 107 (R): CB 31.195 31.195 31.175 0.020 RESID 107 (R): H 9.132 9.132 8.661 0.471 RESID 108 (V): N 123.979 123.979 122.136 1.843 RESID 108 (V): HA 4.942 4.942 5.282 -0.340 RESID 108 (V): C 175.854 175.854 176.543 -0.689 RESID 108 (V): CA 60.017 60.017 61.303 -1.286 RESID 108 (V): CB 32.844 32.844 31.576 1.268 RESID 108 (V): H 8.561 8.561 8.664 -0.103 RESID 109 (T): N 120.144 120.144 123.859 -3.715 RESID 109 (T): HA 4.815 4.815 4.263 0.552 RESID 109 (T): C 171.867 171.867 174.944 -3.077 RESID 109 (T): CA 59.613 59.613 63.856 -4.243 RESID 109 (T): CB 69.720 69.720 69.269 0.451 RESID 109 (T): H 8.803 8.803 8.394 0.409 RESID 110 (D): N 123.212 123.212 119.633 3.579 RESID 110 (D): HA 4.969 4.969 4.495 0.474 RESID 110 (D): C 175.739 175.739 174.817 0.922 RESID 110 (D): CA 53.243 53.243 55.434 -2.191 RESID 110 (D): CB 41.351 41.351 40.385 0.966 RESID 110 (D): H 8.363 8.363 8.853 -0.490 RESID 111 (N): N 116.298 116.298 115.832 0.466 RESID 111 (N): HA 4.876 4.876 4.788 0.088 RESID 111 (N): C 174.756 174.756 173.681 1.075 RESID 111 (N): CA 52.132 52.132 52.438 -0.306 RESID 111 (N): CB 40.765 40.765 39.650 1.115 RESID 111 (N): H 8.085 8.085 7.712 0.373 RESID 112 (E): HA 3.848 3.848 4.312 -0.464 RESID 112 (E): C 177.016 177.016 177.454 -0.438 RESID 112 (E): CA 59.480 59.480 58.119 1.361 RESID 112 (E): CB 29.674 29.674 30.215 -0.541 RESID 113 (D): N 121.033 121.033 121.466 -0.433 RESID 113 (D): HA 4.413 4.413 4.389 0.024 RESID 113 (D): C 178.988 178.988 178.237 0.751 RESID 113 (D): CA 57.855 57.855 57.447 0.408 RESID 113 (D): CB 40.502 40.502 41.096 -0.594 RESID 113 (D): H 8.219 8.219 7.984 0.235 RESID 114 (E): N 121.280 121.280 119.664 1.616 RESID 114 (E): HA 4.065 4.065 4.081 -0.016 RESID 114 (E): C 178.776 178.776 178.341 0.435 RESID 114 (E): CA 58.714 58.714 58.988 -0.274 RESID 114 (E): CB 29.213 29.213 29.226 -0.013 RESID 114 (E): H 8.296 8.296 8.552 -0.256 RESID 115 (A): N 120.924 120.924 122.147 -1.223 RESID 115 (A): HA 3.838 3.838 4.047 -0.209 RESID 115 (A): C 178.502 178.502 179.348 -0.846 RESID 115 (A): CA 55.638 55.638 55.324 0.314 RESID 115 (A): CB 18.497 18.497 18.450 0.047 RESID 115 (A): H 7.853 7.853 8.229 -0.376 RESID 116 (K): N 116.616 116.616 117.400 -0.784 RESID 116 (K): HA 3.719 3.719 4.072 -0.353 RESID 116 (K): C 178.097 178.097 178.935 -0.838 RESID 116 (K): CA 60.752 60.752 59.120 1.632 RESID 116 (K): CB 32.555 32.555 32.051 0.504 RESID 116 (K): H 8.091 8.091 7.823 0.268 RESID 117 (K): N 118.990 118.990 119.784 -0.794 RESID 117 (K): HA 3.911 3.911 3.991 -0.080 RESID 117 (K): C 179.186 179.186 179.185 0.001 RESID 117 (K): CA 59.571 59.571 59.711 -0.140 RESID 117 (K): CB 32.520 32.520 32.299 0.221 RESID 117 (K): H 7.742 7.742 7.899 -0.157 RESID 118 (R): N 117.441 117.441 119.674 -2.233 RESID 118 (R): HA 4.140 4.140 4.136 0.004 RESID 118 (R): C 178.921 178.921 178.677 0.244 RESID 118 (R): CA 57.671 57.671 58.867 -1.196 RESID 118 (R): CB 29.661 29.661 30.172 -0.511 RESID 118 (R): H 8.468 8.468 7.687 0.781 RESID 119 (L): N 120.100 120.100 120.305 -0.205 RESID 119 (L): HA 3.960 3.960 3.907 0.053 RESID 119 (L): C 177.554 177.554 178.537 -0.983 RESID 119 (L): CA 57.881 57.881 57.977 -0.096 RESID 119 (L): CB 41.889 41.889 41.693 0.196 RESID 119 (L): H 8.322 8.322 7.973 0.349 RESID 120 (K): N 118.238 118.238 118.968 -0.730 RESID 120 (K): HA 3.822 3.822 3.931 -0.109 RESID 120 (K): C 178.703 178.703 178.974 -0.271 RESID 120 (K): CA 60.346 60.346 59.580 0.766 RESID 120 (K): CB 32.236 32.236 32.362 -0.126 RESID 120 (K): H 7.990 7.990 7.611 0.379 RESID 121 (E): HA 4.022 4.022 4.278 -0.256 RESID 121 (E): C 177.769 177.769 179.025 -1.256 RESID 121 (E): CA 58.922 58.922 58.653 0.269 RESID 121 (E): CB 29.454 29.454 29.111 0.343 RESID 122 (L): N 119.454 119.454 119.393 0.061 RESID 122 (L): HA 4.133 4.133 4.002 0.131 RESID 122 (L): C 178.991 178.991 179.422 -0.431 RESID 122 (L): CA 57.326 57.326 57.832 -0.506 RESID 122 (L): CB 41.679 41.679 41.635 0.045 RESID 122 (L): H 7.930 7.930 7.809 0.121 RESID 123 (L): N 117.862 117.862 117.720 0.142 RESID 123 (L): HA 4.067 4.067 4.046 0.021 RESID 123 (L): C 179.178 179.178 179.205 -0.027 RESID 123 (L): CA 56.920 56.920 57.881 -0.961 RESID 123 (L): CB 41.210 41.210 41.269 -0.059 RESID 123 (L): H 8.095 8.095 7.721 0.374 RESID 124 (E): N 118.975 118.975 117.223 1.752 RESID 124 (E): HA 4.129 4.129 4.213 -0.084 RESID 124 (E): C 177.777 177.777 176.874 0.903 RESID 124 (E): CA 58.087 58.087 58.457 -0.370 RESID 124 (E): CB 29.540 29.540 30.267 -0.727 RESID 124 (E): H 7.930 7.930 7.970 -0.040 RESID 125 (K): N 118.933 118.933 115.106 3.827 RESID 125 (K): HA 4.337 4.337 4.639 -0.302 RESID 125 (K): C 178.188 178.188 175.556 2.632 RESID 125 (K): CA 56.980 56.980 55.553 1.427 RESID 125 (K): CB 32.608 32.608 32.549 0.059 RESID 125 (K): H 7.729 7.729 7.547 0.182 RESID 126 (V): N 117.933 117.933 116.974 0.959 RESID 126 (V): HA 4.022 4.022 3.571 0.451 RESID 126 (V): C 176.947 176.947 176.063 0.884 RESID 126 (V): CA 63.641 63.641 64.992 -1.351 RESID 126 (V): CB 31.859 31.859 30.877 0.982 RESID 126 (V): H 8.044 8.044 8.560 -0.516 RESID 127 (G): N 109.813 109.813 105.687 4.126 RESID 127 (G): C 174.264 174.264 174.667 -0.403 RESID 127 (G): CA 45.279 45.279 45.095 0.184 RESID 127 (G): H 8.279 8.279 7.905 0.374 RESID 128 (S): N 115.185 115.185 118.238 -3.053 RESID 128 (S): HA 4.462 4.462 4.513 -0.051 RESID 128 (S): C 174.775 174.775 173.990 0.785 RESID 128 (S): CA 58.739 58.739 57.404 1.335 RESID 128 (S): CB 63.850 63.850 62.409 1.441 RESID 128 (S): H 8.048 8.048 8.163 -0.115 RESID 129 (L): N 123.060 123.060 125.902 -2.842 RESID 129 (L): HA 4.298 4.298 4.479 -0.181 RESID 129 (L): C 177.313 177.313 176.284 1.029 RESID 129 (L): CA 55.158 55.158 54.661 0.497 RESID 129 (L): CB 41.837 41.837 42.961 -1.124 RESID 129 (L): H 8.147 8.147 7.564 0.583 RESID 130 (E): N 120.088 120.088 124.055 -3.967 RESID 130 (E): HA 4.181 4.181 4.329 -0.148 RESID 130 (E): C 176.148 176.148 175.052 1.096 RESID 130 (E): CA 56.726 56.726 54.956 1.770 RESID 130 (E): CB 30.026 30.026 30.924 -0.898 RESID 130 (E): H 8.242 8.242 8.373 -0.131 N HA C CA CB H RESID 3 (T): ----- -0.427 -1.145 2.596 0.652 ----- RESID 4 (V): 2.772 -0.118 -1.299 -0.682 0.633 0.237 RESID 5 (V): 3.913 -0.571 -1.137 1.001 -1.014 -0.063 RESID 6 (I): 0.274 0.035 -2.086 1.768 2.222 1.216 RESID 7 (V): -0.583 0.702 -1.171 -1.418 1.313 0.931 RESID 8 (V): -3.080 0.616 0.677 -1.312 1.252 0.180 RESID 9 (S): -3.296 -0.017 1.549 -0.109 0.345 -0.194 RESID 10 (N): ----- 0.050 1.864 1.038 -0.220 ----- RESID 11 (D): -1.311 -0.010 -0.055 -1.078 0.105 0.502 RESID 12 (E): 2.762 -0.198 -0.517 -0.261 0.139 0.144 RESID 13 (R): 1.504 -0.188 0.668 -0.121 -1.110 -0.011 RESID 14 (I): -0.387 -0.396 0.167 2.414 0.124 -0.725 RESID 15 (L): -3.491 -0.246 -1.310 -0.130 -0.423 -0.330 RESID 16 (E): -1.165 -0.208 0.243 -0.069 0.067 -0.226 RESID 17 (E): -1.280 -0.250 0.876 0.350 0.160 0.141 RESID 18 (L): 0.570 -0.113 -1.543 0.046 -0.523 0.347 RESID 19 (L): 2.099 -0.024 0.026 0.895 -0.678 0.147 RESID 20 (E): -0.854 -0.034 -1.550 -0.233 -0.450 -0.300 RESID 21 (V): -1.489 -0.160 0.575 -0.334 -0.292 -0.146 RESID 22 (V): 1.694 -0.316 -1.078 0.392 -0.342 0.590 RESID 23 (L): -0.920 0.002 1.561 -0.568 -0.016 -0.031 RESID 24 (K): -1.010 -0.004 -0.622 -0.653 0.584 -0.033 RESID 25 (S): -0.632 0.083 -0.368 0.263 -0.471 0.051 RESID 26 (D): -0.890 -0.051 -0.609 -1.266 -0.216 -0.069 RESID 27 (P): ----- 0.215 0.138 -0.897 -0.257 ----- RESID 28 (N): -0.284 0.036 -0.277 0.283 0.182 0.706 RESID 29 (V): -1.265 -0.069 -0.282 -0.590 -0.038 -0.193 RESID 30 (K): -2.325 0.195 -1.345 -0.603 0.437 -0.066 RESID 31 (T): -5.713 0.322 0.007 -1.378 2.989 0.153 RESID 32 (V): -8.180 0.072 -1.556 -0.447 0.674 -0.193 RESID 33 (R): 1.209 0.099 -1.870 -1.549 -0.988 0.244 RESID 34 (T): 0.473 0.103 -2.920 -0.284 -2.858 -0.177 RESID 35 (D): 1.647 0.131 -0.845 -0.321 0.663 -0.360 RESID 36 (D): -0.673 0.222 -0.540 -2.654 0.657 0.250 RESID 37 (K): 8.573 -0.027 -0.038 -0.060 1.378 0.629 RESID 38 (E): -0.638 0.092 1.159 -0.149 -0.740 -0.013 RESID 39 (K): 1.089 -0.028 -0.059 -1.093 -0.783 -0.262 RESID 40 (V): -0.895 -0.405 -0.621 1.727 -0.653 0.574 RESID 41 (K): -1.917 -0.367 -0.981 0.867 -0.140 -0.111 RESID 42 (E): 0.252 -0.056 0.507 0.303 0.488 -0.248 RESID 43 (E): -2.236 0.050 0.854 -0.047 -0.153 0.469 RESID 44 (I): 1.746 -0.035 -0.639 0.552 -0.389 0.483 RESID 45 (E): -1.358 -0.260 -0.090 -0.024 -0.468 0.002 RESID 46 (K): -0.554 -0.067 -0.033 0.457 0.133 0.014 RESID 47 (A): 0.121 -0.264 0.079 0.614 -1.088 0.109 RESID 48 (R): 1.690 -0.087 1.993 1.015 -0.136 0.652 RESID 49 (K): 1.032 -0.137 0.219 0.425 -0.669 0.338 RESID 50 (Q): -1.771 0.071 -0.158 -0.147 -0.706 -0.308 RESID 51 (G): 3.114 ----- 1.721 1.899 ----- 0.066 RESID 52 (R): 2.370 0.864 -0.129 -3.930 2.991 -0.062 RESID 53 (P): ----- 0.116 -2.324 -0.799 0.423 ----- RESID 54 (I): -10.837 1.076 -2.753 -3.512 2.484 -0.154 RESID 55 (V): -3.917 -0.258 -1.579 -0.508 0.759 0.037 RESID 56 (I): -0.947 -0.355 -1.927 0.542 1.975 1.041 RESID 57 (F): -2.729 -0.044 -1.563 -0.501 0.072 0.645 RESID 58 (I): 10.739 -0.288 -0.568 -0.464 -0.295 0.600 RESID 59 (R): 4.894 -0.679 0.653 1.068 -2.284 -0.235 RESID 60 (G): -0.768 ----- 0.182 -0.053 ----- -0.928 RESID 61 (A): -3.073 0.184 -1.637 -0.494 -0.008 0.120 RESID 62 (Y): ----- 0.553 ----- 4.489 0.105 ----- RESID 63 (E): ----- -0.145 -1.573 -0.213 0.409 ----- RESID 64 (E): 0.508 -0.020 -0.845 0.055 -0.792 1.497 RESID 65 (V): -1.844 0.002 -1.823 -0.896 0.568 -0.107 RESID 66 (V): 0.699 -0.411 -0.430 0.774 0.114 0.302 RESID 67 (R): ----- -0.429 -0.351 0.318 -0.613 ----- RESID 68 (D): -0.907 -0.169 0.397 0.151 0.667 -0.182 RESID 69 (I): -1.183 -0.231 -0.840 -0.252 -0.810 0.692 RESID 70 (V): -0.687 -0.209 -0.599 -0.165 -0.012 0.011 RESID 71 (E): -1.083 0.073 0.086 -0.120 -0.573 0.342 RESID 72 (Y): -0.101 -0.066 -0.613 -0.114 -0.399 0.510 RESID 73 (A): -0.923 -0.216 -0.180 -0.069 -0.037 0.515 RESID 74 (Q): 0.163 0.030 2.174 1.337 0.340 0.395 RESID 75 (K): 3.152 -0.038 -0.399 1.246 -0.189 0.673 RESID 76 (E): -0.656 0.033 -1.579 -1.394 -0.017 -0.145 RESID 77 (G): -0.352 ----- 0.103 0.275 ----- 0.070 RESID 78 (L): 1.143 0.008 -0.653 -0.528 -0.865 0.394 RESID 79 (R): -0.898 0.057 0.484 0.861 1.061 0.070 RESID 80 (V): -3.084 0.796 0.008 -1.205 1.793 -0.011 RESID 81 (L): -2.076 -0.191 0.003 0.544 -0.609 -0.387 RESID 82 (V): -1.541 0.606 0.231 -0.365 1.978 0.273 RESID 83 (I): -0.487 0.134 -1.936 -0.632 1.884 0.810 RESID 84 (K): 1.877 -0.062 -1.476 -0.738 -0.801 -0.075 RESID 85 (V): 2.654 0.711 0.610 -2.057 -0.485 0.693 RESID 86 (A): 1.951 0.138 -1.351 -1.191 1.092 0.595 RESID 87 (Q): -4.553 0.113 0.875 0.025 1.691 -0.007 RESID 88 (D): ----- 0.282 ----- 0.151 0.691 ----- RESID 89 (Q): ----- -0.375 ----- 1.495 -0.773 ----- RESID 92 (L): 5.059 0.101 ----- -2.730 0.193 0.347 RESID 93 (E): ----- ----- ----- ----- 0.320 ----- RESID 94 (R): ----- -0.137 -0.222 -0.614 -0.796 ----- RESID 95 (F): -3.883 -0.026 ----- -0.703 -1.147 0.264 RESID 96 (Y): ----- -0.196 0.527 1.740 -0.565 ----- RESID 97 (E): 0.960 0.324 0.390 -0.592 -0.240 0.158 RESID 98 (Q): 0.432 -0.022 -1.184 -0.273 -0.309 0.226 RESID 99 (L): -0.831 0.243 -0.105 -0.706 0.237 0.503 RESID 100 (K): 1.304 0.211 1.830 0.829 0.147 0.165 RESID 101 (K): 3.052 -0.048 0.119 0.853 -0.225 0.180 RESID 102 (D): 1.639 0.090 -0.657 -0.407 -1.853 0.121 RESID 103 (G): -0.422 ----- 1.151 0.095 ----- 0.029 RESID 104 (V): 2.619 -0.353 0.992 1.302 -2.262 0.111 RESID 105 (D): 0.694 -0.163 -0.599 0.654 -2.464 0.277 RESID 106 (V): 5.359 -0.047 -0.599 -0.960 -0.879 -0.582 RESID 107 (R): 1.715 0.112 -1.100 -0.927 0.020 0.471 RESID 108 (V): 1.843 -0.340 -0.689 -1.286 1.268 -0.103 RESID 109 (T): -3.715 0.552 -3.077 -4.243 0.451 0.409 RESID 110 (D): 3.579 0.474 0.922 -2.191 0.966 -0.490 RESID 111 (N): 0.466 0.088 1.075 -0.306 1.115 0.373 RESID 112 (E): ----- -0.464 -0.438 1.361 -0.541 ----- RESID 113 (D): -0.433 0.024 0.751 0.408 -0.594 0.235 RESID 114 (E): 1.616 -0.016 0.435 -0.274 -0.013 -0.256 RESID 115 (A): -1.223 -0.209 -0.846 0.314 0.047 -0.376 RESID 116 (K): -0.784 -0.353 -0.838 1.632 0.504 0.268 RESID 117 (K): -0.794 -0.080 0.001 -0.140 0.221 -0.157 RESID 118 (R): -2.233 0.004 0.244 -1.196 -0.511 0.781 RESID 119 (L): -0.205 0.053 -0.983 -0.096 0.196 0.349 RESID 120 (K): -0.730 -0.109 -0.271 0.766 -0.126 0.379 RESID 121 (E): ----- -0.256 -1.256 0.269 0.343 ----- RESID 122 (L): 0.061 0.131 -0.431 -0.506 0.045 0.121 RESID 123 (L): 0.142 0.021 -0.027 -0.961 -0.059 0.374 RESID 124 (E): 1.752 -0.084 0.903 -0.370 -0.727 -0.040 RESID 125 (K): 3.827 -0.302 2.632 1.427 0.059 0.182 RESID 126 (V): 0.959 0.451 0.884 -1.351 0.982 -0.516 RESID 127 (G): 4.126 ----- -0.403 0.184 ----- 0.374 RESID 128 (S): -3.053 -0.051 0.785 1.335 1.441 -0.115 RESID 129 (L): -2.842 -0.181 1.029 0.497 -1.124 0.583 RESID 130 (E): -3.967 -0.148 1.096 1.770 -0.898 -0.131 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 112 Average Difference: 0.072 +/- 2.810 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 120 Average Difference: 0.010 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 120 Average Difference: 0.260 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 126 Average Difference: 0.088 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 121 Average Difference: -0.034 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 112 Average Difference: -0.157 +/- 0.391 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.531 -0.212 RESID 3 (T): HA 4.820 4.820 4.675 0.145 RESID 3 (T): C 172.374 172.374 174.000 -1.626 RESID 3 (T): CA 62.760 62.760 60.194 2.566 RESID 3 (T): CB 71.441 71.441 69.126 2.314 RESID 4 (V): N 126.881 126.881 128.242 -1.361 RESID 4 (V): HA 4.568 4.568 4.171 0.397 RESID 4 (V): C 173.116 173.116 174.812 -1.696 RESID 4 (V): CA 60.455 60.455 61.878 -1.423 RESID 4 (V): CB 33.800 33.800 31.563 2.237 RESID 4 (V): H 9.097 9.097 8.833 0.264 RESID 5 (V): N 127.172 127.172 125.508 1.664 RESID 5 (V): HA 4.887 4.887 5.325 -0.438 RESID 5 (V): C 174.091 174.091 175.091 -1.000 RESID 5 (V): CA 60.118 60.118 58.969 1.149 RESID 5 (V): CB 32.935 32.935 31.979 0.956 RESID 5 (V): H 8.811 8.811 8.685 0.126 RESID 6 (I): N 127.577 127.577 129.387 -1.810 RESID 6 (I): HA 4.620 4.620 4.485 0.135 RESID 6 (I): C 173.328 173.328 175.471 -2.143 RESID 6 (I): CA 59.832 59.832 59.804 0.028 RESID 6 (I): CB 39.930 39.930 38.191 1.739 RESID 6 (I): H 9.210 9.210 8.939 0.271 RESID 7 (V): N 129.024 129.024 130.094 -1.070 RESID 7 (V): HA 4.805 4.805 4.428 0.377 RESID 7 (V): C 173.561 173.561 175.141 -1.580 RESID 7 (V): CA 60.849 60.849 62.291 -1.442 RESID 7 (V): CB 32.360 32.360 31.136 1.224 RESID 7 (V): H 9.294 9.294 8.275 1.019 RESID 8 (V): N 125.318 125.318 129.503 -4.185 RESID 8 (V): HA 5.396 5.396 5.528 -0.132 RESID 8 (V): C 175.723 175.723 175.435 0.288 RESID 8 (V): CA 59.617 59.617 60.100 -0.483 RESID 8 (V): CB 34.915 34.915 35.248 -0.333 RESID 8 (V): H 8.898 8.898 8.839 0.059 RESID 9 (S): N 116.544 116.544 118.307 -1.763 RESID 9 (S): HA 4.724 4.724 4.848 -0.124 RESID 9 (S): C 174.552 174.552 173.855 0.697 RESID 9 (S): CA 57.419 57.419 56.790 0.629 RESID 9 (S): CB 64.998 64.998 66.056 -1.058 RESID 9 (S): H 7.833 7.833 8.024 -0.191 RESID 10 (N): HA 4.912 4.912 4.436 0.476 RESID 10 (N): C 176.170 176.170 174.346 1.824 RESID 10 (N): CA 54.141 54.141 55.419 -1.278 RESID 10 (N): CB 38.626 38.626 38.990 -0.364 RESID 11 (D): N 120.164 120.164 116.293 3.871 RESID 11 (D): HA 4.843 4.843 4.753 0.090 RESID 11 (D): C 176.148 176.148 176.113 0.035 RESID 11 (D): CA 52.620 52.620 53.031 -0.411 RESID 11 (D): CB 42.631 42.631 43.391 -0.760 RESID 11 (D): H 8.142 8.142 7.726 0.416 RESID 12 (E): N 127.184 127.184 124.727 2.457 RESID 12 (E): HA 3.853 3.853 4.159 -0.306 RESID 12 (E): C 177.853 177.853 178.247 -0.394 RESID 12 (E): CA 59.547 59.547 58.870 0.677 RESID 12 (E): CB 29.819 29.819 29.907 -0.088 RESID 12 (E): H 9.152 9.152 8.909 0.243 RESID 13 (R): N 119.026 119.026 119.072 -0.046 RESID 13 (R): HA 4.103 4.103 4.152 -0.049 RESID 13 (R): C 179.151 179.151 178.811 0.340 RESID 13 (R): CA 58.943 58.943 58.930 0.013 RESID 13 (R): CB 28.757 28.757 30.011 -1.254 RESID 13 (R): H 8.389 8.389 7.929 0.460 RESID 14 (I): N 119.238 119.238 120.774 -1.536 RESID 14 (I): HA 3.601 3.601 3.867 -0.266 RESID 14 (I): C 177.905 177.905 178.003 -0.098 RESID 14 (I): CA 64.666 64.666 63.425 1.241 RESID 14 (I): CB 36.780 36.780 36.947 -0.167 RESID 14 (I): H 7.254 7.254 7.658 -0.404 RESID 15 (L): N 117.008 117.008 118.875 -1.867 RESID 15 (L): HA 3.921 3.921 4.210 -0.289 RESID 15 (L): C 178.062 178.062 179.541 -1.479 RESID 15 (L): CA 58.411 58.411 58.397 0.014 RESID 15 (L): CB 41.169 41.169 41.498 -0.329 RESID 15 (L): H 7.412 7.412 7.537 -0.125 RESID 16 (E): N 117.637 117.637 119.547 -1.910 RESID 16 (E): HA 3.701 3.701 3.950 -0.249 RESID 16 (E): C 179.182 179.182 178.541 0.641 RESID 16 (E): CA 59.417 59.417 59.076 0.341 RESID 16 (E): CB 29.459 29.459 29.235 0.224 RESID 16 (E): H 7.981 7.981 7.596 0.385 RESID 17 (E): N 119.759 119.759 120.750 -0.991 RESID 17 (E): HA 4.016 4.016 4.080 -0.064 RESID 17 (E): C 179.949 179.949 179.137 0.812 RESID 17 (E): CA 59.195 59.195 58.898 0.297 RESID 17 (E): CB 29.540 29.540 29.349 0.191 RESID 17 (E): H 8.248 8.248 8.186 0.062 RESID 18 (L): N 119.764 119.764 118.974 0.790 RESID 18 (L): HA 4.081 4.081 4.231 -0.150 RESID 18 (L): C 177.620 177.620 178.961 -1.341 RESID 18 (L): CA 57.678 57.678 57.246 0.432 RESID 18 (L): CB 41.110 41.110 41.886 -0.776 RESID 18 (L): H 8.486 8.486 8.033 0.453 RESID 19 (L): N 123.102 123.102 121.170 1.932 RESID 19 (L): HA 3.662 3.662 3.332 0.330 RESID 19 (L): C 178.343 178.343 178.248 0.095 RESID 19 (L): CA 59.236 59.236 58.300 0.936 RESID 19 (L): CB 40.651 40.651 41.297 -0.646 RESID 19 (L): H 7.870 7.870 7.578 0.292 RESID 20 (E): N 117.884 117.884 118.239 -0.355 RESID 20 (E): HA 3.904 3.904 3.921 -0.017 RESID 20 (E): C 177.707 177.707 179.184 -1.477 RESID 20 (E): CA 59.392 59.392 59.489 -0.097 RESID 20 (E): CB 28.977 28.977 29.337 -0.360 RESID 20 (E): H 7.497 7.497 7.657 -0.160 RESID 21 (V): N 117.709 117.709 119.467 -1.758 RESID 21 (V): HA 3.624 3.624 3.781 -0.157 RESID 21 (V): C 178.523 178.523 177.804 0.719 RESID 21 (V): CA 66.197 66.197 66.546 -0.349 RESID 21 (V): CB 31.147 31.147 31.510 -0.363 RESID 21 (V): H 7.514 7.514 7.536 -0.022 RESID 22 (V): N 121.233 121.233 119.042 2.191 RESID 22 (V): HA 3.446 3.446 3.622 -0.176 RESID 22 (V): C 176.868 176.868 177.937 -1.069 RESID 22 (V): CA 67.013 67.013 66.260 0.753 RESID 22 (V): CB 31.314 31.314 31.632 -0.318 RESID 22 (V): H 7.863 7.863 7.209 0.654 RESID 23 (L): N 118.101 118.101 119.154 -1.053 RESID 23 (L): HA 4.065 4.065 4.072 -0.007 RESID 23 (L): C 179.701 179.701 178.554 1.147 RESID 23 (L): CA 57.296 57.296 57.616 -0.320 RESID 23 (L): CB 41.704 41.704 41.894 -0.190 RESID 23 (L): H 8.151 8.151 8.032 0.119 RESID 24 (K): N 114.622 114.622 115.860 -1.238 RESID 24 (K): HA 4.137 4.137 4.127 0.010 RESID 24 (K): C 178.062 178.062 178.723 -0.661 RESID 24 (K): CA 57.368 57.368 58.098 -0.730 RESID 24 (K): CB 32.594 32.594 32.039 0.555 RESID 24 (K): H 7.823 7.823 7.925 -0.102 RESID 25 (S): N 115.474 115.474 116.091 -0.617 RESID 25 (S): HA 4.377 4.377 4.265 0.112 RESID 25 (S): C 174.520 174.520 174.864 -0.344 RESID 25 (S): CA 61.049 61.049 60.888 0.161 RESID 25 (S): CB 63.777 63.777 64.026 -0.249 RESID 25 (S): H 7.798 7.798 7.905 -0.107 RESID 26 (D): N 117.424 117.424 118.335 -0.911 RESID 26 (D): HA 4.886 4.886 4.958 -0.072 RESID 26 (D): C 173.521 173.521 174.148 -0.627 RESID 26 (D): CA 52.048 52.048 52.850 -0.802 RESID 26 (D): CB 42.202 42.202 42.940 -0.738 RESID 26 (D): H 7.990 7.990 7.876 0.114 RESID 27 (P): HA 4.645 4.645 4.676 -0.031 RESID 27 (P): C 177.016 177.016 176.226 0.790 RESID 27 (P): CA 63.601 63.601 63.033 0.568 RESID 27 (P): CB 32.173 32.173 32.306 -0.133 RESID 28 (N): N 115.839 115.839 116.536 -0.697 RESID 28 (N): HA 4.692 4.692 4.820 -0.128 RESID 28 (N): C 175.701 175.701 175.443 0.258 RESID 28 (N): CA 53.472 53.472 52.629 0.843 RESID 28 (N): CB 39.213 39.213 39.953 -0.739 RESID 28 (N): H 8.608 8.608 8.114 0.494 RESID 29 (V): N 120.770 120.770 121.993 -1.223 RESID 29 (V): HA 3.815 3.815 3.979 -0.164 RESID 29 (V): C 175.023 175.023 175.747 -0.724 RESID 29 (V): CA 62.552 62.552 62.933 -0.381 RESID 29 (V): CB 32.147 32.147 32.723 -0.576 RESID 29 (V): H 7.428 7.428 8.176 -0.748 RESID 30 (K): N 127.345 127.345 128.283 -0.938 RESID 30 (K): HA 4.479 4.479 4.311 0.168 RESID 30 (K): C 174.777 174.777 175.994 -1.217 RESID 30 (K): CA 55.204 55.204 55.209 -0.005 RESID 30 (K): CB 31.949 31.949 30.300 1.649 RESID 30 (K): H 8.457 8.457 8.472 -0.015 RESID 31 (T): N 113.552 113.552 116.741 -3.189 RESID 31 (T): HA 5.723 5.723 4.811 0.912 RESID 31 (T): C 174.593 174.593 174.346 0.247 RESID 31 (T): CA 59.030 59.030 61.299 -2.269 RESID 31 (T): CB 72.206 72.206 69.114 3.092 RESID 31 (T): H 8.164 8.164 8.143 0.021 RESID 32 (V): N 119.206 119.206 127.547 -8.341 RESID 32 (V): HA 4.405 4.405 4.306 0.099 RESID 32 (V): C 172.663 172.663 174.186 -1.523 RESID 32 (V): CA 61.072 61.072 61.609 -0.537 RESID 32 (V): CB 35.051 35.051 34.431 0.620 RESID 32 (V): H 8.615 8.615 9.069 -0.454 RESID 33 (R): N 130.278 130.278 129.457 0.821 RESID 33 (R): HA 5.331 5.331 5.066 0.265 RESID 33 (R): C 173.836 173.836 175.431 -1.595 RESID 33 (R): CA 54.150 54.150 55.753 -1.603 RESID 33 (R): CB 30.028 30.028 30.436 -0.407 RESID 33 (R): H 8.996 8.996 8.671 0.325 RESID 34 (T): N 121.695 121.695 118.878 2.817 RESID 34 (T): HA 4.483 4.483 4.330 0.153 RESID 34 (T): C 169.769 169.769 171.983 -2.214 RESID 34 (T): CA 60.814 60.814 61.939 -1.125 RESID 34 (T): CB 67.402 67.402 70.961 -3.559 RESID 34 (T): H 8.126 8.126 7.961 0.165 RESID 35 (D): N 122.198 122.198 121.127 1.071 RESID 35 (D): HA 4.824 4.824 4.837 -0.013 RESID 35 (D): C 174.790 174.790 173.798 0.992 RESID 35 (D): CA 53.386 53.386 54.532 -1.147 RESID 35 (D): CB 41.848 41.848 42.892 -1.044 RESID 35 (D): H 7.983 7.983 7.825 0.158 RESID 36 (D): N 121.091 121.091 124.621 -3.530 RESID 36 (D): HA 4.593 4.593 4.732 -0.139 RESID 36 (D): C 176.189 176.189 175.775 0.414 RESID 36 (D): CA 53.055 53.055 53.499 -0.444 RESID 36 (D): CB 42.159 42.159 41.092 1.067 RESID 36 (D): H 8.157 8.157 8.305 -0.148 RESID 37 (K): N 125.839 125.839 116.496 9.343 RESID 37 (K): HA 3.722 3.722 3.690 0.032 RESID 37 (K): C 176.870 176.870 177.575 -0.705 RESID 37 (K): CA 59.404 59.404 60.007 -0.603 RESID 37 (K): CB 32.394 32.394 30.453 1.941 RESID 37 (K): H 8.843 8.843 8.299 0.544 RESID 38 (E): N 118.369 118.369 119.258 -0.889 RESID 38 (E): HA 4.007 4.007 3.916 0.091 RESID 38 (E): C 179.502 179.502 178.037 1.465 RESID 38 (E): CA 58.670 58.670 58.985 -0.315 RESID 38 (E): CB 28.474 28.474 29.106 -0.632 RESID 38 (E): H 8.182 8.182 8.253 -0.071 RESID 39 (K): N 121.722 121.722 120.036 1.686 RESID 39 (K): HA 4.165 4.165 4.201 -0.036 RESID 39 (K): C 178.500 178.500 178.204 0.296 RESID 39 (K): CA 57.736 57.736 59.201 -1.465 RESID 39 (K): CB 31.138 31.138 32.405 -1.267 RESID 39 (K): H 7.524 7.524 7.473 0.051 RESID 40 (V): N 117.199 117.199 118.553 -1.354 RESID 40 (V): HA 3.228 3.228 3.659 -0.431 RESID 40 (V): C 177.362 177.362 177.864 -0.502 RESID 40 (V): CA 67.642 67.642 66.021 1.621 RESID 40 (V): CB 30.903 30.903 31.540 -0.637 RESID 40 (V): H 7.883 7.883 7.425 0.458 RESID 41 (K): N 117.677 117.677 120.141 -2.464 RESID 41 (K): HA 3.442 3.442 3.738 -0.296 RESID 41 (K): C 177.686 177.686 178.743 -1.057 RESID 41 (K): CA 60.809 60.809 59.899 0.910 RESID 41 (K): CB 31.615 31.615 31.511 0.104 RESID 41 (K): H 7.567 7.567 7.440 0.127 RESID 42 (E): N 118.369 118.369 118.733 -0.364 RESID 42 (E): HA 4.007 4.007 4.018 -0.011 RESID 42 (E): C 179.725 179.725 178.849 0.876 RESID 42 (E): CA 59.069 59.069 59.309 -0.241 RESID 42 (E): CB 29.539 29.539 29.426 0.113 RESID 42 (E): H 7.634 7.634 7.731 -0.097 RESID 43 (E): N 117.906 117.906 119.477 -1.571 RESID 43 (E): HA 4.183 4.183 4.114 0.069 RESID 43 (E): C 179.757 179.757 179.194 0.563 RESID 43 (E): CA 58.366 58.366 58.687 -0.321 RESID 43 (E): CB 28.841 28.841 28.987 -0.146 RESID 43 (E): H 8.162 8.162 7.976 0.186 RESID 44 (I): N 122.291 122.291 120.420 1.871 RESID 44 (I): HA 3.612 3.612 3.648 -0.036 RESID 44 (I): C 177.101 177.101 177.837 -0.736 RESID 44 (I): CA 66.355 66.355 65.882 0.473 RESID 44 (I): CB 37.460 37.460 37.866 -0.406 RESID 44 (I): H 8.742 8.742 8.005 0.737 RESID 45 (E): N 119.892 119.892 120.880 -0.988 RESID 45 (E): HA 4.058 4.058 4.061 -0.003 RESID 45 (E): C 178.991 178.991 178.914 0.077 RESID 45 (E): CA 59.665 59.665 59.650 0.015 RESID 45 (E): CB 29.161 29.161 29.610 -0.449 RESID 45 (E): H 8.171 8.171 7.986 0.185 RESID 46 (K): N 118.064 118.064 119.052 -0.988 RESID 46 (K): HA 3.982 3.982 4.059 -0.077 RESID 46 (K): C 178.837 178.837 179.008 -0.171 RESID 46 (K): CA 59.741 59.741 59.152 0.589 RESID 46 (K): CB 32.443 32.443 32.316 0.127 RESID 46 (K): H 7.785 7.785 8.007 -0.222 RESID 47 (A): N 121.817 121.817 122.466 -0.649 RESID 47 (A): HA 4.031 4.031 4.046 -0.015 RESID 47 (A): C 179.859 179.859 179.212 0.647 RESID 47 (A): CA 55.295 55.295 55.387 -0.092 RESID 47 (A): CB 17.656 17.656 18.547 -0.891 RESID 47 (A): H 8.123 8.123 7.952 0.171 RESID 48 (R): N 119.080 119.080 116.923 2.157 RESID 48 (R): HA 4.089 4.089 4.097 -0.008 RESID 48 (R): C 180.155 180.155 178.642 1.513 RESID 48 (R): CA 59.197 59.197 58.538 0.659 RESID 48 (R): CB 29.510 29.510 29.886 -0.376 RESID 48 (R): H 8.768 8.768 8.115 0.653 RESID 49 (K): N 119.951 119.951 119.962 -0.011 RESID 49 (K): HA 4.039 4.039 4.139 -0.100 RESID 49 (K): C 178.288 178.288 178.459 -0.171 RESID 49 (K): CA 58.837 58.837 58.597 0.240 RESID 49 (K): CB 32.143 32.143 32.367 -0.224 RESID 49 (K): H 8.037 8.037 7.835 0.202 RESID 50 (Q): N 115.284 115.284 115.352 -0.068 RESID 50 (Q): HA 4.342 4.342 4.300 0.042 RESID 50 (Q): C 176.180 176.180 176.887 -0.707 RESID 50 (Q): CA 55.741 55.741 55.683 0.058 RESID 50 (Q): CB 29.565 29.565 29.345 0.220 RESID 50 (Q): H 7.740 7.740 7.736 0.004 RESID 51 (G): N 109.725 109.725 106.934 2.791 RESID 51 (G): C 174.552 174.552 173.898 0.654 RESID 51 (G): CA 46.363 46.363 45.562 0.801 RESID 51 (G): H 8.027 8.027 7.794 0.233 RESID 52 (R): N 119.064 119.064 119.679 -0.615 RESID 52 (R): HA 4.897 4.897 4.780 0.117 RESID 52 (R): C 173.123 173.123 173.687 -0.564 RESID 52 (R): CA 52.247 52.247 52.294 -0.047 RESID 52 (R): CB 32.366 32.366 32.553 -0.187 RESID 52 (R): H 7.969 7.969 8.028 -0.059 RESID 53 (P): HA 4.855 4.855 4.579 0.276 RESID 53 (P): C 174.069 174.069 175.574 -1.505 RESID 53 (P): CA 61.818 61.818 62.609 -0.791 RESID 53 (P): CB 32.060 32.060 32.598 -0.538 RESID 54 (I): N 116.301 116.301 120.682 -4.381 RESID 54 (I): HA 5.238 5.238 4.670 0.568 RESID 54 (I): C 171.709 171.709 174.024 -2.315 RESID 54 (I): CA 57.774 57.774 59.365 -1.591 RESID 54 (I): CB 41.558 41.558 41.413 0.145 RESID 54 (I): H 7.920 7.920 7.699 0.221 RESID 55 (V): N 126.302 126.302 129.837 -3.535 RESID 55 (V): HA 4.924 4.924 4.968 -0.044 RESID 55 (V): C 173.624 173.624 175.224 -1.600 RESID 55 (V): CA 59.795 59.795 60.766 -0.971 RESID 55 (V): CB 32.828 32.828 32.166 0.662 RESID 55 (V): H 8.652 8.652 8.796 -0.144 RESID 56 (I): N 127.503 127.503 128.500 -0.997 RESID 56 (I): HA 4.664 4.664 4.952 -0.288 RESID 56 (I): C 173.479 173.479 175.526 -2.047 RESID 56 (I): CA 59.007 59.007 58.317 0.690 RESID 56 (I): CB 40.285 40.285 37.408 2.877 RESID 56 (I): H 9.124 9.124 8.430 0.694 RESID 57 (F): N 125.302 125.302 128.786 -3.484 RESID 57 (F): HA 5.216 5.216 5.212 0.004 RESID 57 (F): C 174.536 174.536 175.966 -1.430 RESID 57 (F): CA 56.961 56.961 57.541 -0.580 RESID 57 (F): CB 40.429 40.429 39.478 0.951 RESID 57 (F): H 8.971 8.971 8.588 0.383 RESID 58 (I): N 126.472 126.472 117.181 9.291 RESID 58 (I): HA 4.515 4.515 4.829 -0.314 RESID 58 (I): C 173.391 173.391 173.928 -0.537 RESID 58 (I): CA 59.090 59.090 58.793 0.297 RESID 58 (I): CB 41.742 41.742 42.304 -0.562 RESID 58 (I): H 9.248 9.248 8.595 0.653 RESID 59 (R): N 124.681 124.681 122.533 2.148 RESID 59 (R): HA 4.929 4.929 5.020 -0.091 RESID 59 (R): C 178.521 178.521 178.191 0.330 RESID 59 (R): CA 55.742 55.742 55.581 0.161 RESID 59 (R): CB 30.918 30.918 32.264 -1.347 RESID 59 (R): H 8.587 8.587 8.834 -0.247 RESID 60 (G): N 108.848 108.848 108.606 0.242 RESID 60 (G): C 174.775 174.775 175.058 -0.283 RESID 60 (G): CA 46.967 46.967 47.452 -0.485 RESID 60 (G): H 7.732 7.732 8.344 -0.612 RESID 61 (A): N 120.877 120.877 124.033 -3.156 RESID 61 (A): HA 4.144 4.144 3.986 0.158 RESID 61 (A): C 177.769 177.769 179.788 -2.019 RESID 61 (A): CA 53.449 53.449 54.210 -0.761 RESID 61 (A): CB 18.371 18.371 18.181 0.190 RESID 61 (A): H 7.852 7.852 7.881 -0.029 RESID 62 (Y): HA 4.800 4.800 4.290 0.510 RESID 62 (Y): CA 63.039 63.039 59.616 3.423 RESID 62 (Y): CB 37.440 37.440 37.647 -0.207 RESID 63 (E): HA 3.685 3.685 3.941 -0.256 RESID 63 (E): C 176.251 176.251 178.081 -1.830 RESID 63 (E): CA 59.258 59.258 59.270 -0.012 RESID 63 (E): CB 29.412 29.412 29.215 0.197 RESID 64 (E): N 119.209 119.209 118.407 0.802 RESID 64 (E): HA 3.901 3.901 3.812 0.089 RESID 64 (E): C 178.251 178.251 179.292 -1.041 RESID 64 (E): CA 59.212 59.212 59.011 0.201 RESID 64 (E): CB 28.645 28.645 29.407 -0.762 RESID 64 (E): H 8.878 8.878 7.497 1.381 RESID 65 (V): N 116.728 116.728 119.166 -2.438 RESID 65 (V): HA 3.982 3.982 3.835 0.147 RESID 65 (V): C 176.915 176.915 177.595 -0.680 RESID 65 (V): CA 64.609 64.609 65.781 -1.172 RESID 65 (V): CB 31.895 31.895 31.733 0.162 RESID 65 (V): H 7.652 7.652 7.747 -0.095 RESID 66 (V): N 119.462 119.462 119.707 -0.245 RESID 66 (V): HA 3.314 3.314 3.630 -0.316 RESID 66 (V): C 177.142 177.142 177.253 -0.111 RESID 66 (V): CA 67.335 67.335 66.939 0.396 RESID 66 (V): CB 31.430 31.430 31.562 -0.132 RESID 66 (V): H 7.896 7.896 7.656 0.240 RESID 67 (R): HA 3.628 3.628 3.914 -0.286 RESID 67 (R): C 177.841 177.841 178.197 -0.356 RESID 67 (R): CA 60.052 60.052 59.729 0.323 RESID 67 (R): CB 29.393 29.393 29.964 -0.571 RESID 68 (D): N 118.316 118.316 118.808 -0.492 RESID 68 (D): HA 4.361 4.361 4.522 -0.161 RESID 68 (D): C 178.945 178.945 178.613 0.332 RESID 68 (D): CA 57.311 57.311 57.073 0.238 RESID 68 (D): CB 41.514 41.514 40.988 0.526 RESID 68 (D): H 7.625 7.625 7.813 -0.188 RESID 69 (I): N 119.231 119.231 120.104 -0.873 RESID 69 (I): HA 3.630 3.630 3.741 -0.111 RESID 69 (I): C 177.138 177.138 177.824 -0.686 RESID 69 (I): CA 64.540 64.540 64.781 -0.241 RESID 69 (I): CB 37.050 37.050 37.883 -0.833 RESID 69 (I): H 8.113 8.113 7.636 0.477 RESID 70 (V): N 120.164 120.164 119.921 0.243 RESID 70 (V): HA 3.417 3.417 3.605 -0.188 RESID 70 (V): C 177.079 177.079 177.805 -0.726 RESID 70 (V): CA 67.274 67.274 67.157 0.117 RESID 70 (V): CB 31.258 31.258 30.857 0.401 RESID 70 (V): H 8.478 8.478 8.502 -0.024 RESID 71 (E): N 118.293 118.293 119.940 -1.647 RESID 71 (E): HA 4.054 4.054 3.905 0.149 RESID 71 (E): C 179.009 179.009 178.478 0.531 RESID 71 (E): CA 59.416 59.416 59.761 -0.345 RESID 71 (E): CB 28.822 28.822 29.410 -0.588 RESID 71 (E): H 8.152 8.152 8.056 0.096 RESID 72 (Y): N 120.091 120.091 120.115 -0.024 RESID 72 (Y): HA 4.162 4.162 4.117 0.045 RESID 72 (Y): C 176.404 176.404 177.104 -0.700 RESID 72 (Y): CA 61.132 61.132 61.682 -0.550 RESID 72 (Y): CB 38.137 38.137 38.318 -0.181 RESID 72 (Y): H 7.959 7.959 7.602 0.357 RESID 73 (A): N 120.133 120.133 120.152 -0.019 RESID 73 (A): HA 3.630 3.630 3.839 -0.209 RESID 73 (A): C 179.182 179.182 179.488 -0.306 RESID 73 (A): CA 55.112 55.112 55.095 0.017 RESID 73 (A): CB 18.191 18.191 18.279 -0.088 RESID 73 (A): H 8.604 8.604 7.936 0.668 RESID 74 (Q): N 115.553 115.553 117.449 -1.896 RESID 74 (Q): HA 4.138 4.138 3.987 0.151 RESID 74 (Q): C 180.595 180.595 178.666 1.929 RESID 74 (Q): CA 59.095 59.095 58.511 0.584 RESID 74 (Q): CB 28.575 28.575 28.766 -0.191 RESID 74 (Q): H 8.619 8.619 8.167 0.452 RESID 75 (K): N 122.396 122.396 118.840 3.556 RESID 75 (K): HA 4.028 4.028 4.054 -0.026 RESID 75 (K): C 178.521 178.521 178.673 -0.152 RESID 75 (K): CA 59.058 59.058 58.121 0.937 RESID 75 (K): CB 31.599 31.599 31.834 -0.235 RESID 75 (K): H 8.123 8.123 7.588 0.535 RESID 76 (E): N 116.294 116.294 116.149 0.145 RESID 76 (E): HA 4.099 4.099 4.130 -0.031 RESID 76 (E): C 175.957 175.957 177.224 -1.267 RESID 76 (E): CA 55.605 55.605 56.609 -1.004 RESID 76 (E): CB 29.824 29.824 29.912 -0.088 RESID 76 (E): H 7.450 7.450 7.867 -0.417 RESID 77 (G): N 107.446 107.446 107.793 -0.347 RESID 77 (G): C 174.520 174.520 174.193 0.327 RESID 77 (G): CA 45.807 45.807 45.312 0.495 RESID 77 (G): H 7.763 7.763 7.636 0.127 RESID 78 (L): N 120.179 120.179 118.876 1.303 RESID 78 (L): HA 4.388 4.388 4.584 -0.196 RESID 78 (L): C 175.914 175.914 176.199 -0.285 RESID 78 (L): CA 53.472 53.472 52.993 0.479 RESID 78 (L): CB 41.889 41.889 43.932 -2.043 RESID 78 (L): H 7.930 7.930 8.105 -0.175 RESID 79 (R): N 122.207 122.207 121.024 1.183 RESID 79 (R): HA 4.397 4.397 4.379 0.018 RESID 79 (R): C 174.960 174.960 175.308 -0.348 RESID 79 (R): CA 55.648 55.648 54.588 1.060 RESID 79 (R): CB 30.476 30.476 30.710 -0.234 RESID 79 (R): H 8.241 8.241 8.212 0.029 RESID 80 (V): N 123.333 123.333 123.855 -0.522 RESID 80 (V): HA 5.295 5.295 4.301 0.994 RESID 80 (V): C 174.048 174.048 174.025 0.023 RESID 80 (V): CA 60.041 60.041 61.689 -1.648 RESID 80 (V): CB 34.305 34.305 32.939 1.366 RESID 80 (V): H 8.359 8.359 8.644 -0.285 RESID 81 (L): N 128.719 128.719 130.303 -1.584 RESID 81 (L): HA 5.104 5.104 5.330 -0.226 RESID 81 (L): C 174.484 174.484 174.657 -0.173 RESID 81 (L): CA 54.120 54.120 53.532 0.588 RESID 81 (L): CB 44.955 44.955 45.558 -0.603 RESID 81 (L): H 8.650 8.650 8.891 -0.241 RESID 82 (V): N 122.487 122.487 122.642 -0.155 RESID 82 (V): HA 5.097 5.097 4.784 0.313 RESID 82 (V): C 174.525 174.525 174.868 -0.343 RESID 82 (V): CA 60.285 60.285 60.291 -0.006 RESID 82 (V): CB 34.789 34.789 32.650 2.139 RESID 82 (V): H 8.781 8.781 8.621 0.160 RESID 83 (I): N 128.082 128.082 128.860 -0.778 RESID 83 (I): HA 4.930 4.930 4.736 0.194 RESID 83 (I): C 172.925 172.925 175.394 -2.469 RESID 83 (I): CA 59.941 59.941 60.574 -0.633 RESID 83 (I): CB 40.186 40.186 37.790 2.396 RESID 83 (I): H 9.527 9.527 8.621 0.906 RESID 84 (K): N 128.493 128.493 128.206 0.287 RESID 84 (K): HA 5.048 5.048 5.081 -0.033 RESID 84 (K): C 174.027 174.027 175.992 -1.965 RESID 84 (K): CA 53.253 53.253 54.643 -1.390 RESID 84 (K): CB 34.652 34.652 35.531 -0.879 RESID 84 (K): H 8.721 8.721 8.655 0.066 RESID 85 (V): N 126.729 126.729 124.906 1.823 RESID 85 (V): HA 4.736 4.736 4.135 0.601 RESID 85 (V): C 175.935 175.935 175.597 0.338 RESID 85 (V): CA 60.200 60.200 61.211 -1.011 RESID 85 (V): CB 30.847 30.847 30.467 0.380 RESID 85 (V): H 8.643 8.643 8.011 0.632 RESID 86 (A): N 132.930 132.930 131.138 1.792 RESID 86 (A): HA 4.430 4.430 4.484 -0.054 RESID 86 (A): C 175.635 175.635 176.606 -0.971 RESID 86 (A): CA 51.504 51.504 51.822 -0.318 RESID 86 (A): CB 20.821 20.821 20.394 0.427 RESID 86 (A): H 8.835 8.835 7.982 0.853 RESID 87 (Q): N 118.719 118.719 121.890 -3.171 RESID 87 (Q): HA 4.469 4.469 4.405 0.064 RESID 87 (Q): C 175.949 175.949 174.976 0.973 RESID 87 (Q): CA 55.260 55.260 55.156 0.104 RESID 87 (Q): CB 30.432 30.432 29.168 1.264 RESID 87 (Q): H 8.570 8.570 8.515 0.055 RESID 88 (D): HA 4.480 4.480 4.141 0.339 RESID 88 (D): CA 55.454 55.454 57.144 -1.690 RESID 88 (D): CB 41.204 41.204 40.170 1.034 RESID 89 (Q): HA 4.047 4.047 3.971 0.076 RESID 89 (Q): CA 56.687 56.687 56.089 0.598 RESID 89 (Q): CB 27.850 27.850 27.488 0.362 RESID 92 (L): N 125.291 125.291 120.508 4.783 RESID 92 (L): HA 4.201 4.201 4.052 0.149 RESID 92 (L): CA 55.057 55.057 57.821 -2.764 RESID 92 (L): CB 42.046 42.046 41.816 0.230 RESID 92 (L): H 8.277 8.277 7.457 0.820 RESID 93 (E): CB 29.756 29.756 29.360 0.396 RESID 94 (R): HA 4.049 4.049 4.166 -0.117 RESID 94 (R): C 178.544 178.544 178.302 0.242 RESID 94 (R): CA 58.607 58.607 58.465 0.142 RESID 94 (R): CB 29.614 29.614 29.884 -0.270 RESID 95 (F): N 117.407 117.407 120.387 -2.980 RESID 95 (F): HA 4.375 4.375 4.366 0.009 RESID 95 (F): CA 60.231 60.231 60.990 -0.759 RESID 95 (F): CB 37.942 37.942 39.123 -1.181 RESID 95 (F): H 8.419 8.419 7.638 0.781 RESID 96 (Y): HA 3.808 3.808 3.927 -0.119 RESID 96 (Y): C 177.728 177.728 177.299 0.429 RESID 96 (Y): CA 63.156 63.156 61.666 1.490 RESID 96 (Y): CB 37.700 37.700 38.366 -0.666 RESID 97 (E): N 119.054 119.054 117.921 1.133 RESID 97 (E): HA 4.063 4.063 3.748 0.315 RESID 97 (E): C 179.071 179.071 178.812 0.259 RESID 97 (E): CA 58.760 58.760 58.884 -0.124 RESID 97 (E): CB 29.172 29.172 29.453 -0.281 RESID 97 (E): H 7.858 7.858 7.630 0.228 RESID 98 (Q): N 119.385 119.385 118.732 0.653 RESID 98 (Q): HA 3.901 3.901 3.937 -0.036 RESID 98 (Q): C 177.599 177.599 178.781 -1.182 RESID 98 (Q): CA 58.311 58.311 58.660 -0.349 RESID 98 (Q): CB 27.766 27.766 28.221 -0.455 RESID 98 (Q): H 7.747 7.747 7.514 0.233 RESID 99 (L): N 118.348 118.348 117.921 0.427 RESID 99 (L): HA 4.019 4.019 4.023 -0.004 RESID 99 (L): C 178.669 178.669 178.520 0.149 RESID 99 (L): CA 57.430 57.430 57.721 -0.291 RESID 99 (L): CB 41.503 41.503 41.043 0.460 RESID 99 (L): H 7.891 7.891 7.409 0.482 RESID 100 (K): N 118.332 118.332 117.672 0.660 RESID 100 (K): HA 4.509 4.509 3.958 0.551 RESID 100 (K): C 180.846 180.846 178.956 1.890 RESID 100 (K): CA 59.088 59.088 58.236 0.852 RESID 100 (K): CB 32.269 32.269 31.932 0.337 RESID 100 (K): H 7.560 7.560 7.329 0.231 RESID 101 (K): N 121.944 121.944 119.331 2.613 RESID 101 (K): HA 4.072 4.072 4.108 -0.036 RESID 101 (K): C 177.707 177.707 178.405 -0.698 RESID 101 (K): CA 58.871 58.871 58.185 0.686 RESID 101 (K): CB 32.095 32.095 32.160 -0.065 RESID 101 (K): H 7.959 7.959 7.459 0.500 RESID 102 (D): N 118.788 118.788 116.848 1.940 RESID 102 (D): HA 4.694 4.694 4.513 0.181 RESID 102 (D): C 176.359 176.359 176.961 -0.602 RESID 102 (D): CA 54.579 54.579 54.971 -0.392 RESID 102 (D): CB 40.574 40.574 41.120 -0.546 RESID 102 (D): H 7.893 7.893 7.585 0.308 RESID 103 (G): N 107.024 107.024 105.811 1.213 RESID 103 (G): C 174.328 174.328 174.652 -0.324 RESID 103 (G): CA 45.345 45.345 44.895 0.450 RESID 103 (G): H 7.866 7.866 7.468 0.398 RESID 104 (V): N 123.060 123.060 120.676 2.384 RESID 104 (V): HA 3.973 3.973 3.820 0.153 RESID 104 (V): C 175.023 175.023 175.105 -0.082 RESID 104 (V): CA 61.878 61.878 63.649 -1.771 RESID 104 (V): CB 32.088 32.088 31.715 0.373 RESID 104 (V): H 7.955 7.955 7.657 0.298 RESID 105 (D): N 127.987 127.987 126.572 1.415 RESID 105 (D): HA 4.575 4.575 4.775 -0.200 RESID 105 (D): C 173.624 173.624 174.678 -1.054 RESID 105 (D): CA 54.087 54.087 53.319 0.768 RESID 105 (D): CB 40.660 40.660 43.018 -2.358 RESID 105 (D): H 8.399 8.399 8.234 0.165 RESID 106 (V): N 125.798 125.798 122.240 3.558 RESID 106 (V): HA 4.815 4.815 4.875 -0.060 RESID 106 (V): C 174.902 174.902 175.350 -0.448 RESID 106 (V): CA 60.194 60.194 60.452 -0.258 RESID 106 (V): CB 34.179 34.179 35.005 -0.826 RESID 106 (V): H 7.550 7.550 8.531 -0.981 RESID 107 (R): N 128.099 128.099 127.611 0.488 RESID 107 (R): HA 4.876 4.876 4.792 0.084 RESID 107 (R): C 173.815 173.815 174.787 -0.972 RESID 107 (R): CA 53.386 53.386 53.165 0.221 RESID 107 (R): CB 31.195 31.195 30.105 1.090 RESID 107 (R): H 9.132 9.132 8.766 0.366 RESID 108 (V): N 123.979 123.979 122.601 1.378 RESID 108 (V): HA 4.942 4.942 5.274 -0.332 RESID 108 (V): C 175.854 175.854 176.894 -1.040 RESID 108 (V): CA 60.017 60.017 60.303 -0.286 RESID 108 (V): CB 32.844 32.844 33.272 -0.427 RESID 108 (V): H 8.561 8.561 8.595 -0.034 RESID 109 (T): N 120.144 120.144 116.630 3.514 RESID 109 (T): HA 4.815 4.815 4.382 0.433 RESID 109 (T): C 171.867 171.867 175.472 -3.605 RESID 109 (T): CA 59.613 59.613 61.454 -1.841 RESID 109 (T): CB 69.720 69.720 69.727 -0.007 RESID 109 (T): H 8.803 8.803 8.412 0.391 RESID 110 (D): N 123.212 123.212 120.431 2.781 RESID 110 (D): HA 4.969 4.969 4.286 0.683 RESID 110 (D): C 175.739 175.739 174.042 1.697 RESID 110 (D): CA 53.243 53.243 55.813 -2.570 RESID 110 (D): CB 41.351 41.351 40.086 1.265 RESID 110 (D): H 8.363 8.363 8.820 -0.457 RESID 111 (N): N 116.298 116.298 115.026 1.272 RESID 111 (N): HA 4.876 4.876 4.805 0.071 RESID 111 (N): C 174.756 174.756 174.659 0.097 RESID 111 (N): CA 52.132 52.132 52.812 -0.680 RESID 111 (N): CB 40.765 40.765 40.148 0.617 RESID 111 (N): H 8.085 8.085 7.440 0.645 RESID 112 (E): HA 3.848 3.848 3.972 -0.124 RESID 112 (E): C 177.016 177.016 177.198 -0.182 RESID 112 (E): CA 59.480 59.480 59.396 0.084 RESID 112 (E): CB 29.674 29.674 29.290 0.384 RESID 113 (D): N 121.033 121.033 120.361 0.672 RESID 113 (D): HA 4.413 4.413 4.391 0.022 RESID 113 (D): C 178.988 178.988 178.073 0.915 RESID 113 (D): CA 57.855 57.855 57.858 -0.003 RESID 113 (D): CB 40.502 40.502 40.449 0.053 RESID 113 (D): H 8.219 8.219 8.483 -0.264 RESID 114 (E): N 121.280 121.280 119.769 1.511 RESID 114 (E): HA 4.065 4.065 4.136 -0.071 RESID 114 (E): C 178.776 178.776 178.317 0.459 RESID 114 (E): CA 58.714 58.714 59.172 -0.459 RESID 114 (E): CB 29.213 29.213 28.938 0.275 RESID 114 (E): H 8.296 8.296 8.419 -0.123 RESID 115 (A): N 120.924 120.924 123.019 -2.095 RESID 115 (A): HA 3.838 3.838 3.977 -0.139 RESID 115 (A): C 178.502 178.502 178.898 -0.396 RESID 115 (A): CA 55.638 55.638 55.581 0.057 RESID 115 (A): CB 18.497 18.497 18.349 0.148 RESID 115 (A): H 7.853 7.853 8.095 -0.242 RESID 116 (K): N 116.616 116.616 118.546 -1.930 RESID 116 (K): HA 3.719 3.719 3.974 -0.255 RESID 116 (K): C 178.097 178.097 179.044 -0.947 RESID 116 (K): CA 60.752 60.752 59.578 1.174 RESID 116 (K): CB 32.555 32.555 32.277 0.278 RESID 116 (K): H 8.091 8.091 8.030 0.061 RESID 117 (K): N 118.990 118.990 117.856 1.134 RESID 117 (K): HA 3.911 3.911 4.074 -0.163 RESID 117 (K): C 179.186 179.186 179.071 0.115 RESID 117 (K): CA 59.571 59.571 59.389 0.182 RESID 117 (K): CB 32.520 32.520 32.424 0.096 RESID 117 (K): H 7.742 7.742 7.751 -0.009 RESID 118 (R): N 117.441 117.441 120.563 -3.122 RESID 118 (R): HA 4.140 4.140 4.116 0.024 RESID 118 (R): C 178.921 178.921 178.656 0.265 RESID 118 (R): CA 57.671 57.671 58.865 -1.194 RESID 118 (R): CB 29.661 29.661 30.025 -0.364 RESID 118 (R): H 8.468 8.468 7.855 0.613 RESID 119 (L): N 120.100 120.100 120.309 -0.209 RESID 119 (L): HA 3.960 3.960 3.908 0.052 RESID 119 (L): C 177.554 177.554 178.701 -1.147 RESID 119 (L): CA 57.881 57.881 58.502 -0.621 RESID 119 (L): CB 41.889 41.889 41.440 0.449 RESID 119 (L): H 8.322 8.322 8.403 -0.081 RESID 120 (K): N 118.238 118.238 118.963 -0.725 RESID 120 (K): HA 3.822 3.822 3.921 -0.099 RESID 120 (K): C 178.703 178.703 178.872 -0.169 RESID 120 (K): CA 60.346 60.346 59.637 0.709 RESID 120 (K): CB 32.236 32.236 32.043 0.193 RESID 120 (K): H 7.990 7.990 7.929 0.061 RESID 121 (E): HA 4.022 4.022 4.091 -0.069 RESID 121 (E): C 177.769 177.769 179.214 -1.445 RESID 121 (E): CA 58.922 58.922 59.097 -0.175 RESID 121 (E): CB 29.454 29.454 29.278 0.176 RESID 122 (L): N 119.454 119.454 119.261 0.193 RESID 122 (L): HA 4.133 4.133 4.096 0.037 RESID 122 (L): C 178.991 178.991 179.128 -0.137 RESID 122 (L): CA 57.326 57.326 57.046 0.280 RESID 122 (L): CB 41.679 41.679 41.929 -0.250 RESID 122 (L): H 7.930 7.930 8.037 -0.107 RESID 123 (L): N 117.862 117.862 120.155 -2.293 RESID 123 (L): HA 4.067 4.067 3.963 0.104 RESID 123 (L): C 179.178 179.178 179.775 -0.597 RESID 123 (L): CA 56.920 56.920 58.586 -1.666 RESID 123 (L): CB 41.210 41.210 41.595 -0.385 RESID 123 (L): H 8.095 8.095 7.968 0.127 RESID 124 (E): N 118.975 118.975 118.269 0.706 RESID 124 (E): HA 4.129 4.129 4.146 -0.017 RESID 124 (E): C 177.777 177.777 177.622 0.155 RESID 124 (E): CA 58.087 58.087 58.812 -0.725 RESID 124 (E): CB 29.540 29.540 29.733 -0.193 RESID 124 (E): H 7.930 7.930 8.048 -0.118 RESID 125 (K): N 118.933 118.933 117.642 1.291 RESID 125 (K): HA 4.337 4.337 4.397 -0.060 RESID 125 (K): C 178.188 178.188 175.632 2.556 RESID 125 (K): CA 56.980 56.980 55.952 1.028 RESID 125 (K): CB 32.608 32.608 32.853 -0.245 RESID 125 (K): H 7.729 7.729 7.570 0.159 RESID 126 (V): N 117.933 117.933 114.956 2.977 RESID 126 (V): HA 4.022 4.022 3.634 0.388 RESID 126 (V): C 176.947 176.947 175.478 1.469 RESID 126 (V): CA 63.641 63.641 63.895 -0.254 RESID 126 (V): CB 31.859 31.859 30.337 1.522 RESID 126 (V): H 8.044 8.044 7.614 0.430 RESID 127 (G): N 109.813 109.813 104.679 5.134 RESID 127 (G): C 174.264 174.264 173.019 1.245 RESID 127 (G): CA 45.279 45.279 44.879 0.400 RESID 127 (G): H 8.279 8.279 7.831 0.448 RESID 128 (S): N 115.185 115.185 115.608 -0.423 RESID 128 (S): HA 4.462 4.462 4.708 -0.246 RESID 128 (S): C 174.775 174.775 172.760 2.015 RESID 128 (S): CA 58.739 58.739 57.787 0.952 RESID 128 (S): CB 63.850 63.850 64.589 -0.739 RESID 128 (S): H 8.048 8.048 7.986 0.062 RESID 129 (L): N 123.060 123.060 123.745 -0.685 RESID 129 (L): HA 4.298 4.298 4.598 -0.300 RESID 129 (L): C 177.313 177.313 174.693 2.620 RESID 129 (L): CA 55.158 55.158 54.199 0.959 RESID 129 (L): CB 41.837 41.837 45.971 -4.134 RESID 129 (L): H 8.147 8.147 8.154 -0.007 RESID 130 (E): N 120.088 120.088 121.620 -1.532 RESID 130 (E): HA 4.181 4.181 4.295 -0.114 RESID 130 (E): C 176.148 176.148 175.860 0.288 RESID 130 (E): CA 56.726 56.726 56.590 0.136 RESID 130 (E): CB 30.026 30.026 30.389 -0.363 RESID 130 (E): H 8.242 8.242 8.539 -0.297 N HA C CA CB H RESID 3 (T): ----- 0.145 -1.626 2.566 2.314 ----- RESID 4 (V): -1.361 0.397 -1.696 -1.423 2.237 0.264 RESID 5 (V): 1.664 -0.438 -1.000 1.149 0.956 0.126 RESID 6 (I): -1.810 0.135 -2.143 0.028 1.739 0.271 RESID 7 (V): -1.070 0.377 -1.580 -1.442 1.224 1.019 RESID 8 (V): -4.185 -0.132 0.288 -0.483 -0.333 0.059 RESID 9 (S): -1.763 -0.124 0.697 0.629 -1.058 -0.191 RESID 10 (N): ----- 0.476 1.824 -1.278 -0.364 ----- RESID 11 (D): 3.871 0.090 0.035 -0.411 -0.760 0.416 RESID 12 (E): 2.457 -0.306 -0.394 0.677 -0.088 0.243 RESID 13 (R): -0.046 -0.049 0.340 0.013 -1.254 0.460 RESID 14 (I): -1.536 -0.266 -0.098 1.241 -0.167 -0.404 RESID 15 (L): -1.867 -0.289 -1.479 0.014 -0.329 -0.125 RESID 16 (E): -1.910 -0.249 0.641 0.341 0.224 0.385 RESID 17 (E): -0.991 -0.064 0.812 0.297 0.191 0.062 RESID 18 (L): 0.790 -0.150 -1.341 0.432 -0.776 0.453 RESID 19 (L): 1.932 0.330 0.095 0.936 -0.646 0.292 RESID 20 (E): -0.355 -0.017 -1.477 -0.097 -0.360 -0.160 RESID 21 (V): -1.758 -0.157 0.719 -0.349 -0.363 -0.022 RESID 22 (V): 2.191 -0.176 -1.069 0.753 -0.318 0.654 RESID 23 (L): -1.053 -0.007 1.147 -0.320 -0.190 0.119 RESID 24 (K): -1.238 0.010 -0.661 -0.730 0.555 -0.102 RESID 25 (S): -0.617 0.112 -0.344 0.161 -0.249 -0.107 RESID 26 (D): -0.911 -0.072 -0.627 -0.802 -0.738 0.114 RESID 27 (P): ----- -0.031 0.790 0.568 -0.133 ----- RESID 28 (N): -0.697 -0.128 0.258 0.843 -0.739 0.494 RESID 29 (V): -1.223 -0.164 -0.724 -0.381 -0.576 -0.748 RESID 30 (K): -0.938 0.168 -1.217 -0.005 1.649 -0.015 RESID 31 (T): -3.189 0.912 0.247 -2.269 3.092 0.021 RESID 32 (V): -8.341 0.099 -1.523 -0.537 0.620 -0.454 RESID 33 (R): 0.821 0.265 -1.595 -1.603 -0.407 0.325 RESID 34 (T): 2.817 0.153 -2.214 -1.125 -3.559 0.165 RESID 35 (D): 1.071 -0.013 0.992 -1.147 -1.044 0.158 RESID 36 (D): -3.530 -0.139 0.414 -0.444 1.067 -0.148 RESID 37 (K): 9.343 0.032 -0.705 -0.603 1.941 0.544 RESID 38 (E): -0.889 0.091 1.465 -0.315 -0.632 -0.071 RESID 39 (K): 1.686 -0.036 0.296 -1.465 -1.267 0.051 RESID 40 (V): -1.354 -0.431 -0.502 1.621 -0.637 0.458 RESID 41 (K): -2.464 -0.296 -1.057 0.910 0.104 0.127 RESID 42 (E): -0.364 -0.011 0.876 -0.241 0.113 -0.097 RESID 43 (E): -1.571 0.069 0.563 -0.321 -0.146 0.186 RESID 44 (I): 1.871 -0.036 -0.736 0.473 -0.406 0.737 RESID 45 (E): -0.988 -0.003 0.077 0.015 -0.449 0.185 RESID 46 (K): -0.988 -0.077 -0.171 0.589 0.127 -0.222 RESID 47 (A): -0.649 -0.015 0.647 -0.092 -0.891 0.171 RESID 48 (R): 2.157 -0.008 1.513 0.659 -0.376 0.653 RESID 49 (K): -0.011 -0.100 -0.171 0.240 -0.224 0.202 RESID 50 (Q): -0.068 0.042 -0.707 0.058 0.220 0.004 RESID 51 (G): 2.791 ----- 0.654 0.801 ----- 0.233 RESID 52 (R): -0.615 0.117 -0.564 -0.047 -0.187 -0.059 RESID 53 (P): ----- 0.276 -1.505 -0.791 -0.538 ----- RESID 54 (I): -4.381 0.568 -2.315 -1.591 0.145 0.221 RESID 55 (V): -3.535 -0.044 -1.600 -0.971 0.662 -0.144 RESID 56 (I): -0.997 -0.288 -2.047 0.690 2.877 0.694 RESID 57 (F): -3.484 0.004 -1.430 -0.580 0.951 0.383 RESID 58 (I): 9.291 -0.314 -0.537 0.297 -0.562 0.653 RESID 59 (R): 2.148 -0.091 0.330 0.161 -1.347 -0.247 RESID 60 (G): 0.242 ----- -0.283 -0.485 ----- -0.612 RESID 61 (A): -3.156 0.158 -2.019 -0.761 0.190 -0.029 RESID 62 (Y): ----- 0.510 ----- 3.423 -0.207 ----- RESID 63 (E): ----- -0.256 -1.830 -0.012 0.197 ----- RESID 64 (E): 0.802 0.089 -1.041 0.201 -0.762 1.381 RESID 65 (V): -2.438 0.147 -0.680 -1.172 0.162 -0.095 RESID 66 (V): -0.245 -0.316 -0.111 0.396 -0.132 0.240 RESID 67 (R): ----- -0.286 -0.356 0.323 -0.571 ----- RESID 68 (D): -0.492 -0.161 0.332 0.238 0.526 -0.188 RESID 69 (I): -0.873 -0.111 -0.686 -0.241 -0.833 0.477 RESID 70 (V): 0.243 -0.188 -0.726 0.117 0.401 -0.024 RESID 71 (E): -1.647 0.149 0.531 -0.345 -0.588 0.096 RESID 72 (Y): -0.024 0.045 -0.700 -0.550 -0.181 0.357 RESID 73 (A): -0.019 -0.209 -0.306 0.017 -0.088 0.668 RESID 74 (Q): -1.896 0.151 1.929 0.584 -0.191 0.452 RESID 75 (K): 3.556 -0.026 -0.152 0.937 -0.235 0.535 RESID 76 (E): 0.145 -0.031 -1.267 -1.004 -0.088 -0.417 RESID 77 (G): -0.347 ----- 0.327 0.495 ----- 0.127 RESID 78 (L): 1.303 -0.196 -0.285 0.479 -2.043 -0.175 RESID 79 (R): 1.183 0.018 -0.348 1.060 -0.234 0.029 RESID 80 (V): -0.522 0.994 0.023 -1.648 1.366 -0.285 RESID 81 (L): -1.584 -0.226 -0.173 0.588 -0.603 -0.241 RESID 82 (V): -0.155 0.313 -0.343 -0.006 2.139 0.160 RESID 83 (I): -0.778 0.194 -2.469 -0.633 2.396 0.906 RESID 84 (K): 0.287 -0.033 -1.965 -1.390 -0.879 0.066 RESID 85 (V): 1.823 0.601 0.338 -1.011 0.380 0.632 RESID 86 (A): 1.792 -0.054 -0.971 -0.318 0.427 0.853 RESID 87 (Q): -3.171 0.064 0.973 0.104 1.264 0.055 RESID 88 (D): ----- 0.339 ----- -1.690 1.034 ----- RESID 89 (Q): ----- 0.076 ----- 0.598 0.362 ----- RESID 92 (L): 4.783 0.149 ----- -2.764 0.230 0.820 RESID 93 (E): ----- ----- ----- ----- 0.396 ----- RESID 94 (R): ----- -0.117 0.242 0.142 -0.270 ----- RESID 95 (F): -2.980 0.009 ----- -0.759 -1.181 0.781 RESID 96 (Y): ----- -0.119 0.429 1.490 -0.666 ----- RESID 97 (E): 1.133 0.315 0.259 -0.124 -0.281 0.228 RESID 98 (Q): 0.653 -0.036 -1.182 -0.349 -0.455 0.233 RESID 99 (L): 0.427 -0.004 0.149 -0.291 0.460 0.482 RESID 100 (K): 0.660 0.551 1.890 0.852 0.337 0.231 RESID 101 (K): 2.613 -0.036 -0.698 0.686 -0.065 0.500 RESID 102 (D): 1.940 0.181 -0.602 -0.392 -0.546 0.308 RESID 103 (G): 1.213 ----- -0.324 0.450 ----- 0.398 RESID 104 (V): 2.384 0.153 -0.082 -1.771 0.373 0.298 RESID 105 (D): 1.415 -0.200 -1.054 0.768 -2.358 0.165 RESID 106 (V): 3.558 -0.060 -0.448 -0.258 -0.826 -0.981 RESID 107 (R): 0.488 0.084 -0.972 0.221 1.090 0.366 RESID 108 (V): 1.378 -0.332 -1.040 -0.286 -0.427 -0.034 RESID 109 (T): 3.514 0.433 -3.605 -1.841 -0.007 0.391 RESID 110 (D): 2.781 0.683 1.697 -2.570 1.265 -0.457 RESID 111 (N): 1.272 0.071 0.097 -0.680 0.617 0.645 RESID 112 (E): ----- -0.124 -0.182 0.084 0.384 ----- RESID 113 (D): 0.672 0.022 0.915 -0.003 0.053 -0.264 RESID 114 (E): 1.511 -0.071 0.459 -0.459 0.275 -0.123 RESID 115 (A): -2.095 -0.139 -0.396 0.057 0.148 -0.242 RESID 116 (K): -1.930 -0.255 -0.947 1.174 0.278 0.061 RESID 117 (K): 1.134 -0.163 0.115 0.182 0.096 -0.009 RESID 118 (R): -3.122 0.024 0.265 -1.194 -0.364 0.613 RESID 119 (L): -0.209 0.052 -1.147 -0.621 0.449 -0.081 RESID 120 (K): -0.725 -0.099 -0.169 0.709 0.193 0.061 RESID 121 (E): ----- -0.069 -1.445 -0.175 0.176 ----- RESID 122 (L): 0.193 0.037 -0.137 0.280 -0.250 -0.107 RESID 123 (L): -2.293 0.104 -0.597 -1.666 -0.385 0.127 RESID 124 (E): 0.706 -0.017 0.155 -0.725 -0.193 -0.118 RESID 125 (K): 1.291 -0.060 2.556 1.028 -0.245 0.159 RESID 126 (V): 2.977 0.388 1.469 -0.254 1.522 0.430 RESID 127 (G): 5.134 ----- 1.245 0.400 ----- 0.448 RESID 128 (S): -0.423 -0.246 2.015 0.952 -0.739 0.062 RESID 129 (L): -0.685 -0.300 2.620 0.959 -4.134 -0.007 RESID 130 (E): -1.532 -0.114 0.288 0.136 -0.363 -0.297 DATA CS_STAT_INFO N RMS: 2.421 ppm Count: 112 Average Difference: -0.054 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 120 Average Difference: -0.022 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 120 Average Difference: 0.263 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 126 Average Difference: 0.105 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 121 Average Difference: 0.011 +/- 1.031 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 112 Average Difference: -0.164 +/- 0.370 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.379 -0.060 RESID 3 (T): HA 4.820 4.820 4.217 0.603 RESID 3 (T): C 172.374 172.374 174.972 -2.598 RESID 3 (T): CA 62.760 62.760 61.471 1.289 RESID 3 (T): CB 71.441 71.441 69.763 1.678 RESID 4 (V): N 126.881 126.881 126.542 0.339 RESID 4 (V): HA 4.568 4.568 4.356 0.212 RESID 4 (V): C 173.116 173.116 175.023 -1.907 RESID 4 (V): CA 60.455 60.455 61.724 -1.270 RESID 4 (V): CB 33.800 33.800 30.979 2.821 RESID 4 (V): H 9.097 9.097 8.533 0.564 RESID 5 (V): N 127.172 127.172 125.517 1.655 RESID 5 (V): HA 4.887 4.887 5.299 -0.412 RESID 5 (V): C 174.091 174.091 174.896 -0.805 RESID 5 (V): CA 60.118 60.118 59.634 0.484 RESID 5 (V): CB 32.935 32.935 33.123 -0.188 RESID 5 (V): H 8.811 8.811 8.576 0.235 RESID 6 (I): N 127.577 127.577 128.448 -0.871 RESID 6 (I): HA 4.620 4.620 4.445 0.175 RESID 6 (I): C 173.328 173.328 175.369 -2.041 RESID 6 (I): CA 59.832 59.832 59.680 0.152 RESID 6 (I): CB 39.930 39.930 38.581 1.349 RESID 6 (I): H 9.210 9.210 8.136 1.074 RESID 7 (V): N 129.024 129.024 128.556 0.468 RESID 7 (V): HA 4.805 4.805 4.513 0.292 RESID 7 (V): C 173.561 173.561 175.112 -1.551 RESID 7 (V): CA 60.849 60.849 62.024 -1.175 RESID 7 (V): CB 32.360 32.360 31.689 0.672 RESID 7 (V): H 9.294 9.294 8.131 1.163 RESID 8 (V): N 125.318 125.318 127.239 -1.921 RESID 8 (V): HA 5.396 5.396 5.414 -0.018 RESID 8 (V): C 175.723 175.723 175.336 0.387 RESID 8 (V): CA 59.617 59.617 59.814 -0.197 RESID 8 (V): CB 34.915 34.915 35.448 -0.533 RESID 8 (V): H 8.898 8.898 8.813 0.085 RESID 9 (S): N 116.544 116.544 117.432 -0.888 RESID 9 (S): HA 4.724 4.724 4.847 -0.123 RESID 9 (S): C 174.552 174.552 173.703 0.849 RESID 9 (S): CA 57.419 57.419 57.304 0.115 RESID 9 (S): CB 64.998 64.998 65.585 -0.587 RESID 9 (S): H 7.833 7.833 8.252 -0.419 RESID 10 (N): HA 4.912 4.912 4.813 0.099 RESID 10 (N): C 176.170 176.170 173.846 2.324 RESID 10 (N): CA 54.141 54.141 53.437 0.704 RESID 10 (N): CB 38.626 38.626 38.781 -0.155 RESID 11 (D): N 120.164 120.164 116.875 3.289 RESID 11 (D): HA 4.843 4.843 4.815 0.028 RESID 11 (D): C 176.148 176.148 175.318 0.830 RESID 11 (D): CA 52.620 52.620 53.227 -0.607 RESID 11 (D): CB 42.631 42.631 43.604 -0.973 RESID 11 (D): H 8.142 8.142 7.301 0.841 RESID 12 (E): N 127.184 127.184 122.905 4.279 RESID 12 (E): HA 3.853 3.853 4.138 -0.285 RESID 12 (E): C 177.853 177.853 178.363 -0.510 RESID 12 (E): CA 59.547 59.547 58.980 0.567 RESID 12 (E): CB 29.819 29.819 30.132 -0.313 RESID 12 (E): H 9.152 9.152 8.859 0.293 RESID 13 (R): N 119.026 119.026 119.311 -0.285 RESID 13 (R): HA 4.103 4.103 4.354 -0.251 RESID 13 (R): C 179.151 179.151 178.955 0.196 RESID 13 (R): CA 58.943 58.943 58.708 0.235 RESID 13 (R): CB 28.757 28.757 30.245 -1.488 RESID 13 (R): H 8.389 8.389 7.962 0.427 RESID 14 (I): N 119.238 119.238 120.910 -1.672 RESID 14 (I): HA 3.601 3.601 3.755 -0.154 RESID 14 (I): C 177.905 177.905 177.658 0.247 RESID 14 (I): CA 64.666 64.666 65.263 -0.597 RESID 14 (I): CB 36.780 36.780 37.721 -0.941 RESID 14 (I): H 7.254 7.254 8.021 -0.767 RESID 15 (L): N 117.008 117.008 119.987 -2.979 RESID 15 (L): HA 3.921 3.921 4.110 -0.189 RESID 15 (L): C 178.062 178.062 179.332 -1.270 RESID 15 (L): CA 58.411 58.411 58.454 -0.043 RESID 15 (L): CB 41.169 41.169 41.494 -0.325 RESID 15 (L): H 7.412 7.412 7.523 -0.111 RESID 16 (E): N 117.637 117.637 118.018 -0.381 RESID 16 (E): HA 3.701 3.701 3.891 -0.190 RESID 16 (E): C 179.182 179.182 179.155 0.027 RESID 16 (E): CA 59.417 59.417 59.217 0.200 RESID 16 (E): CB 29.459 29.459 29.286 0.173 RESID 16 (E): H 7.981 7.981 7.987 -0.006 RESID 17 (E): N 119.759 119.759 121.430 -1.671 RESID 17 (E): HA 4.016 4.016 4.116 -0.100 RESID 17 (E): C 179.949 179.949 178.943 1.006 RESID 17 (E): CA 59.195 59.195 58.851 0.344 RESID 17 (E): CB 29.540 29.540 29.474 0.066 RESID 17 (E): H 8.248 8.248 8.121 0.127 RESID 18 (L): N 119.764 119.764 119.862 -0.098 RESID 18 (L): HA 4.081 4.081 4.200 -0.119 RESID 18 (L): C 177.620 177.620 179.359 -1.739 RESID 18 (L): CA 57.678 57.678 57.586 0.092 RESID 18 (L): CB 41.110 41.110 41.690 -0.580 RESID 18 (L): H 8.486 8.486 8.150 0.336 RESID 19 (L): N 123.102 123.102 120.930 2.172 RESID 19 (L): HA 3.662 3.662 3.788 -0.126 RESID 19 (L): C 178.343 178.343 178.295 0.048 RESID 19 (L): CA 59.236 59.236 58.526 0.710 RESID 19 (L): CB 40.651 40.651 41.355 -0.704 RESID 19 (L): H 7.870 7.870 8.039 -0.169 RESID 20 (E): N 117.884 117.884 118.605 -0.721 RESID 20 (E): HA 3.904 3.904 3.985 -0.081 RESID 20 (E): C 177.707 177.707 179.244 -1.537 RESID 20 (E): CA 59.392 59.392 59.336 0.056 RESID 20 (E): CB 28.977 28.977 29.380 -0.403 RESID 20 (E): H 7.497 7.497 7.663 -0.166 RESID 21 (V): N 117.709 117.709 119.536 -1.827 RESID 21 (V): HA 3.624 3.624 3.795 -0.171 RESID 21 (V): C 178.523 178.523 178.160 0.363 RESID 21 (V): CA 66.197 66.197 66.118 0.079 RESID 21 (V): CB 31.147 31.147 30.843 0.304 RESID 21 (V): H 7.514 7.514 7.354 0.160 RESID 22 (V): N 121.233 121.233 119.597 1.636 RESID 22 (V): HA 3.446 3.446 3.795 -0.349 RESID 22 (V): C 176.868 176.868 178.429 -1.561 RESID 22 (V): CA 67.013 67.013 66.216 0.798 RESID 22 (V): CB 31.314 31.314 30.994 0.320 RESID 22 (V): H 7.863 7.863 7.485 0.378 RESID 23 (L): N 118.101 118.101 117.353 0.748 RESID 23 (L): HA 4.065 4.065 4.066 -0.001 RESID 23 (L): C 179.701 179.701 178.160 1.541 RESID 23 (L): CA 57.296 57.296 57.258 0.038 RESID 23 (L): CB 41.704 41.704 41.654 0.050 RESID 23 (L): H 8.151 8.151 8.135 0.016 RESID 24 (K): N 114.622 114.622 115.918 -1.296 RESID 24 (K): HA 4.137 4.137 4.183 -0.046 RESID 24 (K): C 178.062 178.062 178.150 -0.088 RESID 24 (K): CA 57.368 57.368 58.014 -0.646 RESID 24 (K): CB 32.594 32.594 32.495 0.099 RESID 24 (K): H 7.823 7.823 7.940 -0.117 RESID 25 (S): N 115.474 115.474 116.620 -1.146 RESID 25 (S): HA 4.377 4.377 4.302 0.075 RESID 25 (S): C 174.520 174.520 174.911 -0.391 RESID 25 (S): CA 61.049 61.049 60.597 0.452 RESID 25 (S): CB 63.777 63.777 64.302 -0.525 RESID 25 (S): H 7.798 7.798 7.854 -0.056 RESID 26 (D): N 117.424 117.424 118.086 -0.662 RESID 26 (D): HA 4.886 4.886 5.025 -0.139 RESID 26 (D): C 173.521 173.521 174.546 -1.025 RESID 26 (D): CA 52.048 52.048 52.667 -0.619 RESID 26 (D): CB 42.202 42.202 42.555 -0.353 RESID 26 (D): H 7.990 7.990 8.142 -0.152 RESID 27 (P): HA 4.645 4.645 4.418 0.227 RESID 27 (P): C 177.016 177.016 176.977 0.039 RESID 27 (P): CA 63.601 63.601 64.280 -0.679 RESID 27 (P): CB 32.173 32.173 32.350 -0.177 RESID 28 (N): N 115.839 115.839 116.216 -0.377 RESID 28 (N): HA 4.692 4.692 4.634 0.058 RESID 28 (N): C 175.701 175.701 175.917 -0.216 RESID 28 (N): CA 53.472 53.472 53.646 -0.174 RESID 28 (N): CB 39.213 39.213 38.765 0.448 RESID 28 (N): H 8.608 8.608 7.859 0.749 RESID 29 (V): N 120.770 120.770 120.836 -0.066 RESID 29 (V): HA 3.815 3.815 3.881 -0.066 RESID 29 (V): C 175.023 175.023 175.510 -0.487 RESID 29 (V): CA 62.552 62.552 63.393 -0.841 RESID 29 (V): CB 32.147 32.147 31.910 0.237 RESID 29 (V): H 7.428 7.428 7.575 -0.147 RESID 30 (K): N 127.345 127.345 129.797 -2.452 RESID 30 (K): HA 4.479 4.479 4.367 0.112 RESID 30 (K): C 174.777 174.777 175.949 -1.172 RESID 30 (K): CA 55.204 55.204 55.479 -0.275 RESID 30 (K): CB 31.949 31.949 32.157 -0.208 RESID 30 (K): H 8.457 8.457 8.643 -0.186 RESID 31 (T): N 113.552 113.552 119.152 -5.600 RESID 31 (T): HA 5.723 5.723 5.174 0.549 RESID 31 (T): C 174.593 174.593 174.139 0.454 RESID 31 (T): CA 59.030 59.030 60.500 -1.470 RESID 31 (T): CB 72.206 72.206 69.630 2.576 RESID 31 (T): H 8.164 8.164 8.129 0.035 RESID 32 (V): N 119.206 119.206 126.776 -7.570 RESID 32 (V): HA 4.405 4.405 4.450 -0.045 RESID 32 (V): C 172.663 172.663 174.401 -1.738 RESID 32 (V): CA 61.072 61.072 61.544 -0.472 RESID 32 (V): CB 35.051 35.051 35.030 0.021 RESID 32 (V): H 8.615 8.615 9.026 -0.411 RESID 33 (R): N 130.278 130.278 127.928 2.350 RESID 33 (R): HA 5.331 5.331 5.122 0.209 RESID 33 (R): C 173.836 173.836 176.270 -2.434 RESID 33 (R): CA 54.150 54.150 55.035 -0.885 RESID 33 (R): CB 30.028 30.028 29.587 0.441 RESID 33 (R): H 8.996 8.996 8.902 0.094 RESID 34 (T): N 121.695 121.695 116.365 5.330 RESID 34 (T): HA 4.483 4.483 4.556 -0.073 RESID 34 (T): C 169.769 169.769 172.646 -2.877 RESID 34 (T): CA 60.814 60.814 59.852 0.962 RESID 34 (T): CB 67.402 67.402 71.381 -3.979 RESID 34 (T): H 8.126 8.126 8.099 0.027 RESID 35 (D): N 122.198 122.198 116.760 5.438 RESID 35 (D): HA 4.824 4.824 4.523 0.301 RESID 35 (D): C 174.790 174.790 175.230 -0.440 RESID 35 (D): CA 53.386 53.386 54.241 -0.855 RESID 35 (D): CB 41.848 41.848 42.078 -0.230 RESID 35 (D): H 7.983 7.983 8.176 -0.193 RESID 36 (D): N 121.091 121.091 123.415 -2.324 RESID 36 (D): HA 4.593 4.593 4.544 0.049 RESID 36 (D): C 176.189 176.189 177.416 -1.227 RESID 36 (D): CA 53.055 53.055 54.475 -1.420 RESID 36 (D): CB 42.159 42.159 41.984 0.175 RESID 36 (D): H 8.157 8.157 7.633 0.524 RESID 37 (K): N 125.839 125.839 127.821 -1.982 RESID 37 (K): HA 3.722 3.722 3.870 -0.148 RESID 37 (K): C 176.870 176.870 177.820 -0.950 RESID 37 (K): CA 59.404 59.404 59.716 -0.312 RESID 37 (K): CB 32.394 32.394 31.973 0.421 RESID 37 (K): H 8.843 8.843 8.549 0.294 RESID 38 (E): N 118.369 118.369 118.482 -0.113 RESID 38 (E): HA 4.007 4.007 3.893 0.114 RESID 38 (E): C 179.502 179.502 178.686 0.816 RESID 38 (E): CA 58.670 58.670 58.812 -0.142 RESID 38 (E): CB 28.474 28.474 28.707 -0.233 RESID 38 (E): H 8.182 8.182 8.723 -0.541 RESID 39 (K): N 121.722 121.722 121.312 0.410 RESID 39 (K): HA 4.165 4.165 4.145 0.020 RESID 39 (K): C 178.500 178.500 178.712 -0.212 RESID 39 (K): CA 57.736 57.736 59.268 -1.532 RESID 39 (K): CB 31.138 31.138 32.426 -1.288 RESID 39 (K): H 7.524 7.524 7.641 -0.117 RESID 40 (V): N 117.199 117.199 119.223 -2.024 RESID 40 (V): HA 3.228 3.228 3.890 -0.662 RESID 40 (V): C 177.362 177.362 178.541 -1.179 RESID 40 (V): CA 67.642 67.642 66.415 1.227 RESID 40 (V): CB 30.903 30.903 31.612 -0.709 RESID 40 (V): H 7.883 7.883 7.701 0.182 RESID 41 (K): N 117.677 117.677 118.672 -0.995 RESID 41 (K): HA 3.442 3.442 3.842 -0.400 RESID 41 (K): C 177.686 177.686 179.092 -1.406 RESID 41 (K): CA 60.809 60.809 59.802 1.007 RESID 41 (K): CB 31.615 31.615 31.609 0.006 RESID 41 (K): H 7.567 7.567 7.886 -0.319 RESID 42 (E): N 118.369 118.369 118.729 -0.360 RESID 42 (E): HA 4.007 4.007 4.062 -0.055 RESID 42 (E): C 179.725 179.725 178.649 1.076 RESID 42 (E): CA 59.069 59.069 59.095 -0.026 RESID 42 (E): CB 29.539 29.539 29.970 -0.430 RESID 42 (E): H 7.634 7.634 7.659 -0.025 RESID 43 (E): N 117.906 117.906 118.972 -1.066 RESID 43 (E): HA 4.183 4.183 4.174 0.009 RESID 43 (E): C 179.757 179.757 178.920 0.837 RESID 43 (E): CA 58.366 58.366 58.539 -0.173 RESID 43 (E): CB 28.841 28.841 29.427 -0.587 RESID 43 (E): H 8.162 8.162 7.936 0.226 RESID 44 (I): N 122.291 122.291 121.587 0.704 RESID 44 (I): HA 3.612 3.612 3.641 -0.029 RESID 44 (I): C 177.101 177.101 177.527 -0.426 RESID 44 (I): CA 66.355 66.355 66.170 0.185 RESID 44 (I): CB 37.460 37.460 38.111 -0.651 RESID 44 (I): H 8.742 8.742 8.412 0.330 RESID 45 (E): N 119.892 119.892 119.164 0.728 RESID 45 (E): HA 4.058 4.058 4.094 -0.036 RESID 45 (E): C 178.991 178.991 178.703 0.288 RESID 45 (E): CA 59.665 59.665 59.009 0.656 RESID 45 (E): CB 29.161 29.161 29.241 -0.080 RESID 45 (E): H 8.171 8.171 8.163 0.008 RESID 46 (K): N 118.064 118.064 119.113 -1.049 RESID 46 (K): HA 3.982 3.982 4.179 -0.197 RESID 46 (K): C 178.837 178.837 178.818 0.019 RESID 46 (K): CA 59.741 59.741 58.013 1.728 RESID 46 (K): CB 32.443 32.443 31.822 0.621 RESID 46 (K): H 7.785 7.785 7.409 0.376 RESID 47 (A): N 121.817 121.817 122.706 -0.889 RESID 47 (A): HA 4.031 4.031 4.062 -0.031 RESID 47 (A): C 179.859 179.859 179.380 0.479 RESID 47 (A): CA 55.295 55.295 55.120 0.175 RESID 47 (A): CB 17.656 17.656 18.526 -0.871 RESID 47 (A): H 8.123 8.123 8.119 0.004 RESID 48 (R): N 119.080 119.080 117.284 1.796 RESID 48 (R): HA 4.089 4.089 4.011 0.078 RESID 48 (R): C 180.155 180.155 178.501 1.654 RESID 48 (R): CA 59.197 59.197 58.809 0.388 RESID 48 (R): CB 29.510 29.510 29.732 -0.222 RESID 48 (R): H 8.768 8.768 8.281 0.487 RESID 49 (K): N 119.951 119.951 119.472 0.479 RESID 49 (K): HA 4.039 4.039 4.137 -0.098 RESID 49 (K): C 178.288 178.288 178.564 -0.276 RESID 49 (K): CA 58.837 58.837 58.544 0.293 RESID 49 (K): CB 32.143 32.143 32.296 -0.153 RESID 49 (K): H 8.037 8.037 7.515 0.522 RESID 50 (Q): N 115.284 115.284 116.137 -0.853 RESID 50 (Q): HA 4.342 4.342 4.229 0.113 RESID 50 (Q): C 176.180 176.180 177.588 -1.408 RESID 50 (Q): CA 55.741 55.741 56.454 -0.713 RESID 50 (Q): CB 29.565 29.565 29.087 0.478 RESID 50 (Q): H 7.740 7.740 7.899 -0.159 RESID 51 (G): N 109.725 109.725 107.554 2.171 RESID 51 (G): C 174.552 174.552 174.042 0.510 RESID 51 (G): CA 46.363 46.363 45.340 1.023 RESID 51 (G): H 8.027 8.027 8.075 -0.048 RESID 52 (R): N 119.064 119.064 121.633 -2.569 RESID 52 (R): HA 4.897 4.897 4.693 0.204 RESID 52 (R): C 173.123 173.123 174.425 -1.302 RESID 52 (R): CA 52.247 52.247 53.034 -0.787 RESID 52 (R): CB 32.366 32.366 30.462 1.904 RESID 52 (R): H 7.969 7.969 7.632 0.337 RESID 53 (P): HA 4.855 4.855 4.510 0.345 RESID 53 (P): C 174.069 174.069 175.600 -1.531 RESID 53 (P): CA 61.818 61.818 63.422 -1.604 RESID 53 (P): CB 32.060 32.060 32.209 -0.149 RESID 54 (I): N 116.301 116.301 123.524 -7.223 RESID 54 (I): HA 5.238 5.238 4.459 0.779 RESID 54 (I): C 171.709 171.709 174.417 -2.708 RESID 54 (I): CA 57.774 57.774 59.397 -1.623 RESID 54 (I): CB 41.558 41.558 40.246 1.312 RESID 54 (I): H 7.920 7.920 7.952 -0.032 RESID 55 (V): N 126.302 126.302 131.093 -4.791 RESID 55 (V): HA 4.924 4.924 5.074 -0.150 RESID 55 (V): C 173.624 173.624 174.683 -1.059 RESID 55 (V): CA 59.795 59.795 60.256 -0.461 RESID 55 (V): CB 32.828 32.828 32.017 0.811 RESID 55 (V): H 8.652 8.652 8.793 -0.141 RESID 56 (I): N 127.503 127.503 128.486 -0.983 RESID 56 (I): HA 4.664 4.664 4.693 -0.029 RESID 56 (I): C 173.479 173.479 175.173 -1.694 RESID 56 (I): CA 59.007 59.007 58.589 0.418 RESID 56 (I): CB 40.285 40.285 37.710 2.575 RESID 56 (I): H 9.124 9.124 8.107 1.017 RESID 57 (F): N 125.302 125.302 128.568 -3.266 RESID 57 (F): HA 5.216 5.216 5.195 0.021 RESID 57 (F): C 174.536 174.536 175.532 -0.996 RESID 57 (F): CA 56.961 56.961 57.333 -0.372 RESID 57 (F): CB 40.429 40.429 39.365 1.064 RESID 57 (F): H 8.971 8.971 9.145 -0.174 RESID 58 (I): N 126.472 126.472 116.973 9.499 RESID 58 (I): HA 4.515 4.515 4.828 -0.313 RESID 58 (I): C 173.391 173.391 174.083 -0.692 RESID 58 (I): CA 59.090 59.090 58.533 0.557 RESID 58 (I): CB 41.742 41.742 42.348 -0.606 RESID 58 (I): H 9.248 9.248 8.667 0.581 RESID 59 (R): N 124.681 124.681 121.419 3.262 RESID 59 (R): HA 4.929 4.929 5.292 -0.363 RESID 59 (R): C 178.521 178.521 178.095 0.426 RESID 59 (R): CA 55.742 55.742 54.792 0.950 RESID 59 (R): CB 30.918 30.918 32.879 -1.961 RESID 59 (R): H 8.587 8.587 8.879 -0.292 RESID 60 (G): N 108.848 108.848 109.709 -0.861 RESID 60 (G): C 174.775 174.775 174.562 0.213 RESID 60 (G): CA 46.967 46.967 47.206 -0.239 RESID 60 (G): H 7.732 7.732 8.517 -0.785 RESID 61 (A): N 120.877 120.877 123.565 -2.688 RESID 61 (A): HA 4.144 4.144 3.934 0.210 RESID 61 (A): C 177.769 177.769 179.452 -1.683 RESID 61 (A): CA 53.449 53.449 53.860 -0.411 RESID 61 (A): CB 18.371 18.371 18.365 0.006 RESID 61 (A): H 7.852 7.852 7.902 -0.050 RESID 62 (Y): HA 4.800 4.800 4.176 0.624 RESID 62 (Y): CA 63.039 63.039 59.997 3.042 RESID 62 (Y): CB 37.440 37.440 37.343 0.097 RESID 63 (E): HA 3.685 3.685 3.838 -0.153 RESID 63 (E): C 176.251 176.251 178.329 -2.078 RESID 63 (E): CA 59.258 59.258 59.180 0.078 RESID 63 (E): CB 29.412 29.412 29.104 0.308 RESID 64 (E): N 119.209 119.209 118.306 0.903 RESID 64 (E): HA 3.901 3.901 3.306 0.595 RESID 64 (E): C 178.251 178.251 178.880 -0.629 RESID 64 (E): CA 59.212 59.212 58.471 0.742 RESID 64 (E): CB 28.645 28.645 28.849 -0.204 RESID 64 (E): H 8.878 8.878 7.470 1.408 RESID 65 (V): N 116.728 116.728 119.764 -3.036 RESID 65 (V): HA 3.982 3.982 3.785 0.197 RESID 65 (V): C 176.915 176.915 177.974 -1.059 RESID 65 (V): CA 64.609 64.609 65.328 -0.719 RESID 65 (V): CB 31.895 31.895 31.702 0.193 RESID 65 (V): H 7.652 7.652 7.682 -0.030 RESID 66 (V): N 119.462 119.462 119.507 -0.045 RESID 66 (V): HA 3.314 3.314 3.705 -0.391 RESID 66 (V): C 177.142 177.142 177.374 -0.232 RESID 66 (V): CA 67.335 67.335 65.863 1.472 RESID 66 (V): CB 31.430 31.430 30.861 0.569 RESID 66 (V): H 7.896 7.896 7.806 0.090 RESID 67 (R): HA 3.628 3.628 4.016 -0.388 RESID 67 (R): C 177.841 177.841 178.203 -0.362 RESID 67 (R): CA 60.052 60.052 59.978 0.074 RESID 67 (R): CB 29.393 29.393 30.013 -0.620 RESID 68 (D): N 118.316 118.316 118.896 -0.580 RESID 68 (D): HA 4.361 4.361 4.533 -0.172 RESID 68 (D): C 178.945 178.945 178.544 0.401 RESID 68 (D): CA 57.311 57.311 57.446 -0.135 RESID 68 (D): CB 41.514 41.514 40.799 0.715 RESID 68 (D): H 7.625 7.625 7.947 -0.322 RESID 69 (I): N 119.231 119.231 119.847 -0.616 RESID 69 (I): HA 3.630 3.630 3.750 -0.120 RESID 69 (I): C 177.138 177.138 178.134 -0.996 RESID 69 (I): CA 64.540 64.540 65.151 -0.611 RESID 69 (I): CB 37.050 37.050 38.085 -1.035 RESID 69 (I): H 8.113 8.113 7.298 0.815 RESID 70 (V): N 120.164 120.164 120.253 -0.089 RESID 70 (V): HA 3.417 3.417 3.567 -0.150 RESID 70 (V): C 177.079 177.079 177.583 -0.504 RESID 70 (V): CA 67.274 67.274 67.144 0.130 RESID 70 (V): CB 31.258 31.258 31.524 -0.266 RESID 70 (V): H 8.478 8.478 8.458 0.020 RESID 71 (E): N 118.293 118.293 120.631 -2.338 RESID 71 (E): HA 4.054 4.054 3.936 0.118 RESID 71 (E): C 179.009 179.009 178.766 0.243 RESID 71 (E): CA 59.416 59.416 59.729 -0.313 RESID 71 (E): CB 28.822 28.822 29.683 -0.861 RESID 71 (E): H 8.152 8.152 8.064 0.088 RESID 72 (Y): N 120.091 120.091 120.028 0.063 RESID 72 (Y): HA 4.162 4.162 4.163 -0.001 RESID 72 (Y): C 176.404 176.404 177.059 -0.655 RESID 72 (Y): CA 61.132 61.132 61.278 -0.146 RESID 72 (Y): CB 38.137 38.137 38.397 -0.260 RESID 72 (Y): H 7.959 7.959 7.997 -0.038 RESID 73 (A): N 120.133 120.133 120.459 -0.326 RESID 73 (A): HA 3.630 3.630 3.818 -0.188 RESID 73 (A): C 179.182 179.182 179.611 -0.429 RESID 73 (A): CA 55.112 55.112 54.967 0.145 RESID 73 (A): CB 18.191 18.191 18.022 0.169 RESID 73 (A): H 8.604 8.604 8.102 0.502 RESID 74 (Q): N 115.553 115.553 116.904 -1.351 RESID 74 (Q): HA 4.138 4.138 3.970 0.168 RESID 74 (Q): C 180.595 180.595 178.684 1.911 RESID 74 (Q): CA 59.095 59.095 58.325 0.770 RESID 74 (Q): CB 28.575 28.575 28.726 -0.151 RESID 74 (Q): H 8.619 8.619 8.040 0.579 RESID 75 (K): N 122.396 122.396 119.157 3.239 RESID 75 (K): HA 4.028 4.028 4.033 -0.005 RESID 75 (K): C 178.521 178.521 178.543 -0.022 RESID 75 (K): CA 59.058 59.058 58.148 0.909 RESID 75 (K): CB 31.599 31.599 31.880 -0.281 RESID 75 (K): H 8.123 8.123 7.537 0.586 RESID 76 (E): N 116.294 116.294 116.409 -0.115 RESID 76 (E): HA 4.099 4.099 4.105 -0.006 RESID 76 (E): C 175.957 175.957 177.620 -1.663 RESID 76 (E): CA 55.605 55.605 57.013 -1.408 RESID 76 (E): CB 29.824 29.824 30.216 -0.392 RESID 76 (E): H 7.450 7.450 7.689 -0.239 RESID 77 (G): N 107.446 107.446 107.318 0.128 RESID 77 (G): C 174.520 174.520 174.262 0.258 RESID 77 (G): CA 45.807 45.807 45.214 0.593 RESID 77 (G): H 7.763 7.763 7.805 -0.042 RESID 78 (L): N 120.179 120.179 119.879 0.300 RESID 78 (L): HA 4.388 4.388 4.358 0.030 RESID 78 (L): C 175.914 175.914 176.732 -0.818 RESID 78 (L): CA 53.472 53.472 53.791 -0.319 RESID 78 (L): CB 41.889 41.889 42.652 -0.763 RESID 78 (L): H 7.930 7.930 7.862 0.068 RESID 79 (R): N 122.207 122.207 123.814 -1.607 RESID 79 (R): HA 4.397 4.397 4.230 0.167 RESID 79 (R): C 174.960 174.960 174.934 0.026 RESID 79 (R): CA 55.648 55.648 55.911 -0.263 RESID 79 (R): CB 30.476 30.476 30.190 0.286 RESID 79 (R): H 8.241 8.241 8.530 -0.289 RESID 80 (V): N 123.333 123.333 125.712 -2.379 RESID 80 (V): HA 5.295 5.295 4.672 0.623 RESID 80 (V): C 174.048 174.048 174.249 -0.201 RESID 80 (V): CA 60.041 60.041 61.313 -1.272 RESID 80 (V): CB 34.305 34.305 33.259 1.046 RESID 80 (V): H 8.359 8.359 8.351 0.008 RESID 81 (L): N 128.719 128.719 129.109 -0.390 RESID 81 (L): HA 5.104 5.104 5.195 -0.091 RESID 81 (L): C 174.484 174.484 174.729 -0.245 RESID 81 (L): CA 54.120 54.120 54.009 0.111 RESID 81 (L): CB 44.955 44.955 46.081 -1.126 RESID 81 (L): H 8.650 8.650 8.974 -0.324 RESID 82 (V): N 122.487 122.487 127.308 -4.821 RESID 82 (V): HA 5.097 5.097 4.343 0.754 RESID 82 (V): C 174.525 174.525 174.981 -0.456 RESID 82 (V): CA 60.285 60.285 62.000 -1.715 RESID 82 (V): CB 34.789 34.789 32.298 2.491 RESID 82 (V): H 8.781 8.781 8.115 0.666 RESID 83 (I): N 128.082 128.082 130.289 -2.207 RESID 83 (I): HA 4.930 4.930 4.864 0.066 RESID 83 (I): C 172.925 172.925 174.744 -1.819 RESID 83 (I): CA 59.941 59.941 60.488 -0.547 RESID 83 (I): CB 40.186 40.186 38.209 1.978 RESID 83 (I): H 9.527 9.527 8.856 0.671 RESID 84 (K): N 128.493 128.493 125.865 2.628 RESID 84 (K): HA 5.048 5.048 5.255 -0.207 RESID 84 (K): C 174.027 174.027 175.601 -1.574 RESID 84 (K): CA 53.253 53.253 53.682 -0.429 RESID 84 (K): CB 34.652 34.652 36.228 -1.576 RESID 84 (K): H 8.721 8.721 8.873 -0.152 RESID 85 (V): N 126.729 126.729 124.428 2.301 RESID 85 (V): HA 4.736 4.736 4.168 0.568 RESID 85 (V): C 175.935 175.935 175.320 0.615 RESID 85 (V): CA 60.200 60.200 62.099 -1.899 RESID 85 (V): CB 30.847 30.847 31.697 -0.850 RESID 85 (V): H 8.643 8.643 8.108 0.535 RESID 86 (A): N 132.930 132.930 130.985 1.945 RESID 86 (A): HA 4.430 4.430 4.513 -0.083 RESID 86 (A): C 175.635 175.635 176.817 -1.182 RESID 86 (A): CA 51.504 51.504 51.409 0.095 RESID 86 (A): CB 20.821 20.821 19.964 0.857 RESID 86 (A): H 8.835 8.835 8.501 0.334 RESID 87 (Q): N 118.719 118.719 122.863 -4.144 RESID 87 (Q): HA 4.469 4.469 4.531 -0.062 RESID 87 (Q): C 175.949 175.949 175.579 0.370 RESID 87 (Q): CA 55.260 55.260 56.279 -1.019 RESID 87 (Q): CB 30.432 30.432 30.699 -0.267 RESID 87 (Q): H 8.570 8.570 8.813 -0.243 RESID 88 (D): HA 4.480 4.480 4.630 -0.150 RESID 88 (D): CA 55.454 55.454 55.579 -0.125 RESID 88 (D): CB 41.204 41.204 41.567 -0.363 RESID 89 (Q): HA 4.047 4.047 3.738 0.309 RESID 89 (Q): CA 56.687 56.687 58.589 -1.902 RESID 89 (Q): CB 27.850 27.850 26.974 0.876 RESID 92 (L): N 125.291 125.291 120.855 4.436 RESID 92 (L): HA 4.201 4.201 4.054 0.147 RESID 92 (L): CA 55.057 55.057 57.452 -2.395 RESID 92 (L): CB 42.046 42.046 41.796 0.250 RESID 92 (L): H 8.277 8.277 8.012 0.265 RESID 93 (E): CB 29.756 29.756 29.287 0.469 RESID 94 (R): HA 4.049 4.049 4.077 -0.028 RESID 94 (R): C 178.544 178.544 178.478 0.066 RESID 94 (R): CA 58.607 58.607 59.307 -0.700 RESID 94 (R): CB 29.614 29.614 30.116 -0.501 RESID 95 (F): N 117.407 117.407 118.491 -1.084 RESID 95 (F): HA 4.375 4.375 4.338 0.037 RESID 95 (F): CA 60.231 60.231 60.093 0.138 RESID 95 (F): CB 37.942 37.942 39.459 -1.516 RESID 95 (F): H 8.419 8.419 7.708 0.711 RESID 96 (Y): HA 3.808 3.808 3.905 -0.097 RESID 96 (Y): C 177.728 177.728 177.321 0.407 RESID 96 (Y): CA 63.156 63.156 61.661 1.495 RESID 96 (Y): CB 37.700 37.700 38.623 -0.923 RESID 97 (E): N 119.054 119.054 117.666 1.388 RESID 97 (E): HA 4.063 4.063 3.947 0.116 RESID 97 (E): C 179.071 179.071 178.815 0.256 RESID 97 (E): CA 58.760 58.760 59.230 -0.470 RESID 97 (E): CB 29.172 29.172 29.420 -0.248 RESID 97 (E): H 7.858 7.858 8.157 -0.299 RESID 98 (Q): N 119.385 119.385 118.742 0.643 RESID 98 (Q): HA 3.901 3.901 3.961 -0.060 RESID 98 (Q): C 177.599 177.599 178.387 -0.788 RESID 98 (Q): CA 58.311 58.311 58.111 0.200 RESID 98 (Q): CB 27.766 27.766 27.918 -0.152 RESID 98 (Q): H 7.747 7.747 7.494 0.253 RESID 99 (L): N 118.348 118.348 120.046 -1.698 RESID 99 (L): HA 4.019 4.019 3.822 0.197 RESID 99 (L): C 178.669 178.669 178.706 -0.037 RESID 99 (L): CA 57.430 57.430 58.117 -0.687 RESID 99 (L): CB 41.503 41.503 40.989 0.514 RESID 99 (L): H 7.891 7.891 7.383 0.508 RESID 100 (K): N 118.332 118.332 118.078 0.254 RESID 100 (K): HA 4.509 4.509 3.986 0.523 RESID 100 (K): C 180.846 180.846 179.247 1.599 RESID 100 (K): CA 59.088 59.088 58.571 0.517 RESID 100 (K): CB 32.269 32.269 31.831 0.438 RESID 100 (K): H 7.560 7.560 7.210 0.350 RESID 101 (K): N 121.944 121.944 119.617 2.327 RESID 101 (K): HA 4.072 4.072 4.103 -0.031 RESID 101 (K): C 177.707 177.707 178.196 -0.489 RESID 101 (K): CA 58.871 58.871 58.534 0.337 RESID 101 (K): CB 32.095 32.095 32.422 -0.327 RESID 101 (K): H 7.959 7.959 7.623 0.336 RESID 102 (D): N 118.788 118.788 117.398 1.390 RESID 102 (D): HA 4.694 4.694 4.443 0.251 RESID 102 (D): C 176.359 176.359 177.560 -1.201 RESID 102 (D): CA 54.579 54.579 56.165 -1.586 RESID 102 (D): CB 40.574 40.574 41.254 -0.680 RESID 102 (D): H 7.893 7.893 7.957 -0.064 RESID 103 (G): N 107.024 107.024 104.721 2.303 RESID 103 (G): C 174.328 174.328 174.555 -0.227 RESID 103 (G): CA 45.345 45.345 44.719 0.626 RESID 103 (G): H 7.866 7.866 7.832 0.034 RESID 104 (V): N 123.060 123.060 121.443 1.617 RESID 104 (V): HA 3.973 3.973 3.892 0.081 RESID 104 (V): C 175.023 175.023 174.730 0.293 RESID 104 (V): CA 61.878 61.878 62.756 -0.878 RESID 104 (V): CB 32.088 32.088 32.236 -0.148 RESID 104 (V): H 7.955 7.955 7.683 0.272 RESID 105 (D): N 127.987 127.987 127.543 0.444 RESID 105 (D): HA 4.575 4.575 4.668 -0.093 RESID 105 (D): C 173.624 173.624 174.318 -0.694 RESID 105 (D): CA 54.087 54.087 53.782 0.305 RESID 105 (D): CB 40.660 40.660 42.256 -1.596 RESID 105 (D): H 8.399 8.399 8.298 0.101 RESID 106 (V): N 125.798 125.798 124.371 1.427 RESID 106 (V): HA 4.815 4.815 4.356 0.459 RESID 106 (V): C 174.902 174.902 175.210 -0.308 RESID 106 (V): CA 60.194 60.194 60.725 -0.531 RESID 106 (V): CB 34.179 34.179 33.392 0.787 RESID 106 (V): H 7.550 7.550 8.063 -0.513 RESID 107 (R): N 128.099 128.099 130.504 -2.405 RESID 107 (R): HA 4.876 4.876 4.623 0.253 RESID 107 (R): C 173.815 173.815 174.617 -0.802 RESID 107 (R): CA 53.386 53.386 53.532 -0.146 RESID 107 (R): CB 31.195 31.195 30.267 0.928 RESID 107 (R): H 9.132 9.132 8.625 0.507 RESID 108 (V): N 123.979 123.979 123.186 0.793 RESID 108 (V): HA 4.942 4.942 5.330 -0.388 RESID 108 (V): C 175.854 175.854 177.168 -1.314 RESID 108 (V): CA 60.017 60.017 60.093 -0.076 RESID 108 (V): CB 32.844 32.844 32.187 0.657 RESID 108 (V): H 8.561 8.561 8.656 -0.095 RESID 109 (T): N 120.144 120.144 117.663 2.481 RESID 109 (T): HA 4.815 4.815 4.345 0.470 RESID 109 (T): C 171.867 171.867 175.570 -3.703 RESID 109 (T): CA 59.613 59.613 62.042 -2.429 RESID 109 (T): CB 69.720 69.720 69.469 0.252 RESID 109 (T): H 8.803 8.803 8.656 0.147 RESID 110 (D): N 123.212 123.212 122.809 0.403 RESID 110 (D): HA 4.969 4.969 4.371 0.598 RESID 110 (D): C 175.739 175.739 175.257 0.482 RESID 110 (D): CA 53.243 53.243 57.452 -4.209 RESID 110 (D): CB 41.351 41.351 39.133 2.218 RESID 110 (D): H 8.363 8.363 8.519 -0.156 RESID 111 (N): N 116.298 116.298 119.833 -3.535 RESID 111 (N): HA 4.876 4.876 4.820 0.056 RESID 111 (N): C 174.756 174.756 176.390 -1.634 RESID 111 (N): CA 52.132 52.132 52.752 -0.620 RESID 111 (N): CB 40.765 40.765 39.450 1.315 RESID 111 (N): H 8.085 8.085 8.103 -0.018 RESID 112 (E): HA 3.848 3.848 4.032 -0.184 RESID 112 (E): C 177.016 177.016 178.345 -1.329 RESID 112 (E): CA 59.480 59.480 60.357 -0.877 RESID 112 (E): CB 29.674 29.674 29.590 0.084 RESID 113 (D): N 121.033 121.033 118.319 2.714 RESID 113 (D): HA 4.413 4.413 4.354 0.059 RESID 113 (D): C 178.988 178.988 177.839 1.149 RESID 113 (D): CA 57.855 57.855 57.448 0.407 RESID 113 (D): CB 40.502 40.502 40.558 -0.056 RESID 113 (D): H 8.219 8.219 8.695 -0.476 RESID 114 (E): N 121.280 121.280 118.513 2.767 RESID 114 (E): HA 4.065 4.065 4.122 -0.057 RESID 114 (E): C 178.776 178.776 178.024 0.752 RESID 114 (E): CA 58.714 58.714 59.155 -0.441 RESID 114 (E): CB 29.213 29.213 28.746 0.467 RESID 114 (E): H 8.296 8.296 8.674 -0.378 RESID 115 (A): N 120.924 120.924 122.495 -1.571 RESID 115 (A): HA 3.838 3.838 4.161 -0.323 RESID 115 (A): C 178.502 178.502 179.328 -0.826 RESID 115 (A): CA 55.638 55.638 54.874 0.764 RESID 115 (A): CB 18.497 18.497 18.189 0.308 RESID 115 (A): H 7.853 7.853 7.601 0.252 RESID 116 (K): N 116.616 116.616 119.632 -3.016 RESID 116 (K): HA 3.719 3.719 4.026 -0.307 RESID 116 (K): C 178.097 178.097 178.634 -0.537 RESID 116 (K): CA 60.752 60.752 59.513 1.239 RESID 116 (K): CB 32.555 32.555 32.407 0.148 RESID 116 (K): H 8.091 8.091 7.922 0.169 RESID 117 (K): N 118.990 118.990 116.762 2.228 RESID 117 (K): HA 3.911 3.911 4.024 -0.113 RESID 117 (K): C 179.186 179.186 179.209 -0.023 RESID 117 (K): CA 59.571 59.571 59.034 0.537 RESID 117 (K): CB 32.520 32.520 32.003 0.517 RESID 117 (K): H 7.742 7.742 8.160 -0.418 RESID 118 (R): N 117.441 117.441 120.683 -3.242 RESID 118 (R): HA 4.140 4.140 4.129 0.011 RESID 118 (R): C 178.921 178.921 178.536 0.385 RESID 118 (R): CA 57.671 57.671 58.672 -1.000 RESID 118 (R): CB 29.661 29.661 29.772 -0.111 RESID 118 (R): H 8.468 8.468 7.416 1.052 RESID 119 (L): N 120.100 120.100 119.157 0.943 RESID 119 (L): HA 3.960 3.960 3.913 0.047 RESID 119 (L): C 177.554 177.554 178.695 -1.141 RESID 119 (L): CA 57.881 57.881 58.037 -0.156 RESID 119 (L): CB 41.889 41.889 41.445 0.444 RESID 119 (L): H 8.322 8.322 7.895 0.427 RESID 120 (K): N 118.238 118.238 119.860 -1.622 RESID 120 (K): HA 3.822 3.822 3.957 -0.135 RESID 120 (K): C 178.703 178.703 179.116 -0.413 RESID 120 (K): CA 60.346 60.346 59.844 0.502 RESID 120 (K): CB 32.236 32.236 32.194 0.042 RESID 120 (K): H 7.990 7.990 7.646 0.344 RESID 121 (E): HA 4.022 4.022 4.297 -0.275 RESID 121 (E): C 177.769 177.769 178.978 -1.209 RESID 121 (E): CA 58.922 58.922 59.085 -0.163 RESID 121 (E): CB 29.454 29.454 29.196 0.258 RESID 122 (L): N 119.454 119.454 119.921 -0.467 RESID 122 (L): HA 4.133 4.133 3.946 0.187 RESID 122 (L): C 178.991 178.991 179.283 -0.292 RESID 122 (L): CA 57.326 57.326 57.655 -0.329 RESID 122 (L): CB 41.679 41.679 41.874 -0.195 RESID 122 (L): H 7.930 7.930 7.787 0.143 RESID 123 (L): N 117.862 117.862 117.045 0.817 RESID 123 (L): HA 4.067 4.067 4.193 -0.126 RESID 123 (L): C 179.178 179.178 179.107 0.071 RESID 123 (L): CA 56.920 56.920 57.297 -0.377 RESID 123 (L): CB 41.210 41.210 41.585 -0.375 RESID 123 (L): H 8.095 8.095 7.637 0.458 RESID 124 (E): N 118.975 118.975 116.965 2.010 RESID 124 (E): HA 4.129 4.129 4.078 0.051 RESID 124 (E): C 177.777 177.777 177.405 0.372 RESID 124 (E): CA 58.087 58.087 58.542 -0.455 RESID 124 (E): CB 29.540 29.540 29.700 -0.160 RESID 124 (E): H 7.930 7.930 7.709 0.221 RESID 125 (K): N 118.933 118.933 117.206 1.727 RESID 125 (K): HA 4.337 4.337 4.452 -0.115 RESID 125 (K): C 178.188 178.188 177.478 0.710 RESID 125 (K): CA 56.980 56.980 57.492 -0.512 RESID 125 (K): CB 32.608 32.608 34.514 -1.907 RESID 125 (K): H 7.729 7.729 7.645 0.084 RESID 126 (V): N 117.933 117.933 114.646 3.287 RESID 126 (V): HA 4.022 4.022 4.314 -0.292 RESID 126 (V): C 176.947 176.947 176.186 0.761 RESID 126 (V): CA 63.641 63.641 62.946 0.695 RESID 126 (V): CB 31.859 31.859 34.146 -2.287 RESID 126 (V): H 8.044 8.044 7.956 0.088 RESID 127 (G): N 109.813 109.813 105.063 4.750 RESID 127 (G): C 174.264 174.264 174.149 0.115 RESID 127 (G): CA 45.279 45.279 45.888 -0.609 RESID 127 (G): H 8.279 8.279 8.083 0.196 RESID 128 (S): N 115.185 115.185 118.173 -2.988 RESID 128 (S): HA 4.462 4.462 4.482 -0.020 RESID 128 (S): C 174.775 174.775 173.896 0.879 RESID 128 (S): CA 58.739 58.739 58.470 0.269 RESID 128 (S): CB 63.850 63.850 62.276 1.574 RESID 128 (S): H 8.048 8.048 8.100 -0.052 RESID 129 (L): N 123.060 123.060 130.966 -7.906 RESID 129 (L): HA 4.298 4.298 4.320 -0.022 RESID 129 (L): C 177.313 177.313 176.100 1.213 RESID 129 (L): CA 55.158 55.158 54.742 0.416 RESID 129 (L): CB 41.837 41.837 41.328 0.509 RESID 129 (L): H 8.147 8.147 8.417 -0.270 RESID 130 (E): N 120.088 120.088 124.070 -3.982 RESID 130 (E): HA 4.181 4.181 4.086 0.095 RESID 130 (E): C 176.148 176.148 175.127 1.021 RESID 130 (E): CA 56.726 56.726 57.850 -1.124 RESID 130 (E): CB 30.026 30.026 28.941 1.085 RESID 130 (E): H 8.242 8.242 8.299 -0.057 N HA C CA CB H RESID 3 (T): ----- 0.603 -2.598 1.289 1.678 ----- RESID 4 (V): 0.339 0.212 -1.907 -1.270 2.821 0.564 RESID 5 (V): 1.655 -0.412 -0.805 0.484 -0.188 0.235 RESID 6 (I): -0.871 0.175 -2.041 0.152 1.349 1.074 RESID 7 (V): 0.468 0.292 -1.551 -1.175 0.672 1.163 RESID 8 (V): -1.921 -0.018 0.387 -0.197 -0.533 0.085 RESID 9 (S): -0.888 -0.123 0.849 0.115 -0.587 -0.419 RESID 10 (N): ----- 0.099 2.324 0.704 -0.155 ----- RESID 11 (D): 3.289 0.028 0.830 -0.607 -0.973 0.841 RESID 12 (E): 4.279 -0.285 -0.510 0.567 -0.313 0.293 RESID 13 (R): -0.285 -0.251 0.196 0.235 -1.488 0.427 RESID 14 (I): -1.672 -0.154 0.247 -0.597 -0.941 -0.767 RESID 15 (L): -2.979 -0.189 -1.270 -0.043 -0.325 -0.111 RESID 16 (E): -0.381 -0.190 0.027 0.200 0.173 -0.006 RESID 17 (E): -1.671 -0.100 1.006 0.344 0.066 0.127 RESID 18 (L): -0.098 -0.119 -1.739 0.092 -0.580 0.336 RESID 19 (L): 2.172 -0.126 0.048 0.710 -0.704 -0.169 RESID 20 (E): -0.721 -0.081 -1.537 0.056 -0.403 -0.166 RESID 21 (V): -1.827 -0.171 0.363 0.079 0.304 0.160 RESID 22 (V): 1.636 -0.349 -1.561 0.798 0.320 0.378 RESID 23 (L): 0.748 -0.001 1.541 0.038 0.050 0.016 RESID 24 (K): -1.296 -0.046 -0.088 -0.646 0.099 -0.117 RESID 25 (S): -1.146 0.075 -0.391 0.452 -0.525 -0.056 RESID 26 (D): -0.662 -0.139 -1.025 -0.619 -0.353 -0.152 RESID 27 (P): ----- 0.227 0.039 -0.679 -0.177 ----- RESID 28 (N): -0.377 0.058 -0.216 -0.174 0.448 0.749 RESID 29 (V): -0.066 -0.066 -0.487 -0.841 0.237 -0.147 RESID 30 (K): -2.452 0.112 -1.172 -0.275 -0.208 -0.186 RESID 31 (T): -5.600 0.549 0.454 -1.470 2.576 0.035 RESID 32 (V): -7.570 -0.045 -1.738 -0.472 0.021 -0.411 RESID 33 (R): 2.350 0.209 -2.434 -0.885 0.441 0.094 RESID 34 (T): 5.330 -0.073 -2.877 0.962 -3.979 0.027 RESID 35 (D): 5.438 0.301 -0.440 -0.855 -0.230 -0.193 RESID 36 (D): -2.324 0.049 -1.227 -1.420 0.175 0.524 RESID 37 (K): -1.982 -0.148 -0.950 -0.312 0.421 0.294 RESID 38 (E): -0.113 0.114 0.816 -0.142 -0.233 -0.541 RESID 39 (K): 0.410 0.020 -0.212 -1.532 -1.288 -0.117 RESID 40 (V): -2.024 -0.662 -1.179 1.227 -0.709 0.182 RESID 41 (K): -0.995 -0.400 -1.406 1.007 0.006 -0.319 RESID 42 (E): -0.360 -0.055 1.076 -0.026 -0.430 -0.025 RESID 43 (E): -1.066 0.009 0.837 -0.173 -0.587 0.226 RESID 44 (I): 0.704 -0.029 -0.426 0.185 -0.651 0.330 RESID 45 (E): 0.728 -0.036 0.288 0.656 -0.080 0.008 RESID 46 (K): -1.049 -0.197 0.019 1.728 0.621 0.376 RESID 47 (A): -0.889 -0.031 0.479 0.175 -0.871 0.004 RESID 48 (R): 1.796 0.078 1.654 0.388 -0.222 0.487 RESID 49 (K): 0.479 -0.098 -0.276 0.293 -0.153 0.522 RESID 50 (Q): -0.853 0.113 -1.408 -0.713 0.478 -0.159 RESID 51 (G): 2.171 ----- 0.510 1.023 ----- -0.048 RESID 52 (R): -2.569 0.204 -1.302 -0.787 1.904 0.337 RESID 53 (P): ----- 0.345 -1.531 -1.604 -0.149 ----- RESID 54 (I): -7.223 0.779 -2.708 -1.623 1.312 -0.032 RESID 55 (V): -4.791 -0.150 -1.059 -0.461 0.811 -0.141 RESID 56 (I): -0.983 -0.029 -1.694 0.418 2.575 1.017 RESID 57 (F): -3.266 0.021 -0.996 -0.372 1.064 -0.174 RESID 58 (I): 9.499 -0.313 -0.692 0.557 -0.606 0.581 RESID 59 (R): 3.262 -0.363 0.426 0.950 -1.961 -0.292 RESID 60 (G): -0.861 ----- 0.213 -0.239 ----- -0.785 RESID 61 (A): -2.688 0.210 -1.683 -0.411 0.006 -0.050 RESID 62 (Y): ----- 0.624 ----- 3.042 0.097 ----- RESID 63 (E): ----- -0.153 -2.078 0.078 0.308 ----- RESID 64 (E): 0.903 0.595 -0.629 0.742 -0.204 1.408 RESID 65 (V): -3.036 0.197 -1.059 -0.719 0.193 -0.030 RESID 66 (V): -0.045 -0.391 -0.232 1.472 0.569 0.090 RESID 67 (R): ----- -0.388 -0.362 0.074 -0.620 ----- RESID 68 (D): -0.580 -0.172 0.401 -0.135 0.715 -0.322 RESID 69 (I): -0.616 -0.120 -0.996 -0.611 -1.035 0.815 RESID 70 (V): -0.089 -0.150 -0.504 0.130 -0.266 0.020 RESID 71 (E): -2.338 0.118 0.243 -0.313 -0.861 0.088 RESID 72 (Y): 0.063 -0.001 -0.655 -0.146 -0.260 -0.038 RESID 73 (A): -0.326 -0.188 -0.429 0.145 0.169 0.502 RESID 74 (Q): -1.351 0.168 1.911 0.770 -0.151 0.579 RESID 75 (K): 3.239 -0.005 -0.022 0.909 -0.281 0.586 RESID 76 (E): -0.115 -0.006 -1.663 -1.408 -0.392 -0.239 RESID 77 (G): 0.128 ----- 0.258 0.593 ----- -0.042 RESID 78 (L): 0.300 0.030 -0.818 -0.319 -0.763 0.068 RESID 79 (R): -1.607 0.167 0.026 -0.263 0.286 -0.289 RESID 80 (V): -2.379 0.623 -0.201 -1.272 1.046 0.008 RESID 81 (L): -0.390 -0.091 -0.245 0.111 -1.126 -0.324 RESID 82 (V): -4.821 0.754 -0.456 -1.715 2.491 0.666 RESID 83 (I): -2.207 0.066 -1.819 -0.547 1.978 0.671 RESID 84 (K): 2.628 -0.207 -1.574 -0.429 -1.576 -0.152 RESID 85 (V): 2.301 0.568 0.615 -1.899 -0.850 0.535 RESID 86 (A): 1.945 -0.083 -1.182 0.095 0.857 0.334 RESID 87 (Q): -4.144 -0.062 0.370 -1.019 -0.267 -0.243 RESID 88 (D): ----- -0.150 ----- -0.125 -0.363 ----- RESID 89 (Q): ----- 0.309 ----- -1.902 0.876 ----- RESID 92 (L): 4.436 0.147 ----- -2.395 0.250 0.265 RESID 93 (E): ----- ----- ----- ----- 0.469 ----- RESID 94 (R): ----- -0.028 0.066 -0.700 -0.501 ----- RESID 95 (F): -1.084 0.037 ----- 0.138 -1.516 0.711 RESID 96 (Y): ----- -0.097 0.407 1.495 -0.923 ----- RESID 97 (E): 1.388 0.116 0.256 -0.470 -0.248 -0.299 RESID 98 (Q): 0.643 -0.060 -0.788 0.200 -0.152 0.253 RESID 99 (L): -1.698 0.197 -0.037 -0.687 0.514 0.508 RESID 100 (K): 0.254 0.523 1.599 0.517 0.438 0.350 RESID 101 (K): 2.327 -0.031 -0.489 0.337 -0.327 0.336 RESID 102 (D): 1.390 0.251 -1.201 -1.586 -0.680 -0.064 RESID 103 (G): 2.303 ----- -0.227 0.626 ----- 0.034 RESID 104 (V): 1.617 0.081 0.293 -0.878 -0.148 0.272 RESID 105 (D): 0.444 -0.093 -0.694 0.305 -1.596 0.101 RESID 106 (V): 1.427 0.459 -0.308 -0.531 0.787 -0.513 RESID 107 (R): -2.405 0.253 -0.802 -0.146 0.928 0.507 RESID 108 (V): 0.793 -0.388 -1.314 -0.076 0.657 -0.095 RESID 109 (T): 2.481 0.470 -3.703 -2.429 0.252 0.147 RESID 110 (D): 0.403 0.598 0.482 -4.209 2.218 -0.156 RESID 111 (N): -3.535 0.056 -1.634 -0.620 1.315 -0.018 RESID 112 (E): ----- -0.184 -1.329 -0.877 0.084 ----- RESID 113 (D): 2.714 0.059 1.149 0.407 -0.056 -0.476 RESID 114 (E): 2.767 -0.057 0.752 -0.441 0.467 -0.378 RESID 115 (A): -1.571 -0.323 -0.826 0.764 0.308 0.252 RESID 116 (K): -3.016 -0.307 -0.537 1.239 0.148 0.169 RESID 117 (K): 2.228 -0.113 -0.023 0.537 0.517 -0.418 RESID 118 (R): -3.242 0.011 0.385 -1.000 -0.111 1.052 RESID 119 (L): 0.943 0.047 -1.141 -0.156 0.444 0.427 RESID 120 (K): -1.622 -0.135 -0.413 0.502 0.042 0.344 RESID 121 (E): ----- -0.275 -1.209 -0.163 0.258 ----- RESID 122 (L): -0.467 0.187 -0.292 -0.329 -0.195 0.143 RESID 123 (L): 0.817 -0.126 0.071 -0.377 -0.375 0.458 RESID 124 (E): 2.010 0.051 0.372 -0.455 -0.160 0.221 RESID 125 (K): 1.727 -0.115 0.710 -0.512 -1.907 0.084 RESID 126 (V): 3.287 -0.292 0.761 0.695 -2.287 0.088 RESID 127 (G): 4.750 ----- 0.115 -0.609 ----- 0.196 RESID 128 (S): -2.988 -0.020 0.879 0.269 1.574 -0.052 RESID 129 (L): -7.906 -0.022 1.213 0.416 0.509 -0.270 RESID 130 (E): -3.982 0.095 1.021 -1.124 1.085 -0.057 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 112 Average Difference: 0.220 +/- 2.670 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 120 Average Difference: -0.020 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 120 Average Difference: 0.400 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 126 Average Difference: 0.173 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 121 Average Difference: -0.022 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 112 Average Difference: -0.131 +/- 0.397 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): CA 45.319 45.319 45.185 0.134 RESID 3 (T): HA 4.820 4.820 4.279 0.541 RESID 3 (T): C 172.374 172.374 174.671 -2.297 RESID 3 (T): CA 62.760 62.760 63.813 -1.053 RESID 3 (T): CB 71.441 71.441 69.199 2.242 RESID 4 (V): N 126.881 126.881 129.125 -2.244 RESID 4 (V): HA 4.568 4.568 4.263 0.304 RESID 4 (V): C 173.116 173.116 174.547 -1.431 RESID 4 (V): CA 60.455 60.455 62.176 -1.721 RESID 4 (V): CB 33.800 33.800 31.918 1.882 RESID 4 (V): H 9.097 9.097 8.674 0.423 RESID 5 (V): N 127.172 127.172 125.150 2.022 RESID 5 (V): HA 4.887 4.887 5.341 -0.454 RESID 5 (V): C 174.091 174.091 174.911 -0.820 RESID 5 (V): CA 60.118 60.118 59.544 0.574 RESID 5 (V): CB 32.935 32.935 33.109 -0.174 RESID 5 (V): H 8.811 8.811 8.832 -0.021 RESID 6 (I): N 127.577 127.577 128.582 -1.005 RESID 6 (I): HA 4.620 4.620 4.399 0.221 RESID 6 (I): C 173.328 173.328 175.340 -2.012 RESID 6 (I): CA 59.832 59.832 59.879 -0.047 RESID 6 (I): CB 39.930 39.930 38.144 1.786 RESID 6 (I): H 9.210 9.210 8.642 0.568 RESID 7 (V): N 129.024 129.024 129.407 -0.383 RESID 7 (V): HA 4.805 4.805 4.794 0.011 RESID 7 (V): C 173.561 173.561 175.257 -1.696 RESID 7 (V): CA 60.849 60.849 61.826 -0.977 RESID 7 (V): CB 32.360 32.360 31.763 0.597 RESID 7 (V): H 9.294 9.294 8.041 1.253 RESID 8 (V): N 125.318 125.318 129.282 -3.964 RESID 8 (V): HA 5.396 5.396 5.449 -0.053 RESID 8 (V): C 175.723 175.723 175.435 0.288 RESID 8 (V): CA 59.617 59.617 60.209 -0.591 RESID 8 (V): CB 34.915 34.915 34.878 0.037 RESID 8 (V): H 8.898 8.898 8.751 0.147 RESID 9 (S): N 116.544 116.544 117.622 -1.078 RESID 9 (S): HA 4.724 4.724 5.226 -0.502 RESID 9 (S): C 174.552 174.552 174.761 -0.209 RESID 9 (S): CA 57.419 57.419 56.771 0.648 RESID 9 (S): CB 64.998 64.998 66.042 -1.044 RESID 9 (S): H 7.833 7.833 8.306 -0.473 RESID 10 (N): HA 4.912 4.912 4.518 0.394 RESID 10 (N): C 176.170 176.170 174.155 2.015 RESID 10 (N): CA 54.141 54.141 56.282 -2.141 RESID 10 (N): CB 38.626 38.626 39.000 -0.374 RESID 11 (D): N 120.164 120.164 118.560 1.604 RESID 11 (D): HA 4.843 4.843 4.840 0.003 RESID 11 (D): C 176.148 176.148 175.785 0.363 RESID 11 (D): CA 52.620 52.620 53.073 -0.453 RESID 11 (D): CB 42.631 42.631 42.313 0.318 RESID 11 (D): H 8.142 8.142 7.850 0.292 RESID 12 (E): N 127.184 127.184 125.138 2.046 RESID 12 (E): HA 3.853 3.853 4.187 -0.334 RESID 12 (E): C 177.853 177.853 177.990 -0.137 RESID 12 (E): CA 59.547 59.547 58.562 0.985 RESID 12 (E): CB 29.819 29.819 29.920 -0.101 RESID 12 (E): H 9.152 9.152 8.906 0.246 RESID 13 (R): N 119.026 119.026 119.430 -0.404 RESID 13 (R): HA 4.103 4.103 4.366 -0.263 RESID 13 (R): C 179.151 179.151 178.595 0.556 RESID 13 (R): CA 58.943 58.943 58.760 0.183 RESID 13 (R): CB 28.757 28.757 30.282 -1.525 RESID 13 (R): H 8.389 8.389 7.814 0.576 RESID 14 (I): N 119.238 119.238 121.001 -1.763 RESID 14 (I): HA 3.601 3.601 3.729 -0.128 RESID 14 (I): C 177.905 177.905 177.600 0.305 RESID 14 (I): CA 64.666 64.666 65.313 -0.647 RESID 14 (I): CB 36.780 36.780 37.691 -0.911 RESID 14 (I): H 7.254 7.254 7.697 -0.443 RESID 15 (L): N 117.008 117.008 119.331 -2.323 RESID 15 (L): HA 3.921 3.921 4.101 -0.180 RESID 15 (L): C 178.062 178.062 179.195 -1.133 RESID 15 (L): CA 58.411 58.411 58.198 0.213 RESID 15 (L): CB 41.169 41.169 41.420 -0.251 RESID 15 (L): H 7.412 7.412 7.576 -0.164 RESID 16 (E): N 117.637 117.637 118.466 -0.829 RESID 16 (E): HA 3.701 3.701 3.807 -0.106 RESID 16 (E): C 179.182 179.182 178.902 0.280 RESID 16 (E): CA 59.417 59.417 59.410 0.007 RESID 16 (E): CB 29.459 29.459 29.226 0.233 RESID 16 (E): H 7.981 7.981 7.690 0.291 RESID 17 (E): N 119.759 119.759 121.094 -1.335 RESID 17 (E): HA 4.016 4.016 4.192 -0.176 RESID 17 (E): C 179.949 179.949 179.139 0.810 RESID 17 (E): CA 59.195 59.195 59.138 0.057 RESID 17 (E): CB 29.540 29.540 29.798 -0.258 RESID 17 (E): H 8.248 8.248 8.029 0.219 RESID 18 (L): N 119.764 119.764 119.766 -0.002 RESID 18 (L): HA 4.081 4.081 4.147 -0.066 RESID 18 (L): C 177.620 177.620 179.426 -1.806 RESID 18 (L): CA 57.678 57.678 57.651 0.027 RESID 18 (L): CB 41.110 41.110 41.548 -0.438 RESID 18 (L): H 8.486 8.486 8.133 0.353 RESID 19 (L): N 123.102 123.102 120.502 2.600 RESID 19 (L): HA 3.662 3.662 3.608 0.054 RESID 19 (L): C 178.343 178.343 178.153 0.190 RESID 19 (L): CA 59.236 59.236 58.479 0.757 RESID 19 (L): CB 40.651 40.651 41.114 -0.463 RESID 19 (L): H 7.870 7.870 7.949 -0.079 RESID 20 (E): N 117.884 117.884 118.581 -0.697 RESID 20 (E): HA 3.904 3.904 3.977 -0.073 RESID 20 (E): C 177.707 177.707 179.299 -1.592 RESID 20 (E): CA 59.392 59.392 59.406 -0.014 RESID 20 (E): CB 28.977 28.977 29.266 -0.289 RESID 20 (E): H 7.497 7.497 7.678 -0.181 RESID 21 (V): N 117.709 117.709 119.635 -1.926 RESID 21 (V): HA 3.624 3.624 3.654 -0.030 RESID 21 (V): C 178.523 178.523 177.814 0.709 RESID 21 (V): CA 66.197 66.197 66.427 -0.230 RESID 21 (V): CB 31.147 31.147 31.593 -0.446 RESID 21 (V): H 7.514 7.514 7.619 -0.105 RESID 22 (V): N 121.233 121.233 119.417 1.816 RESID 22 (V): HA 3.446 3.446 3.728 -0.282 RESID 22 (V): C 176.868 176.868 177.904 -1.036 RESID 22 (V): CA 67.013 67.013 66.830 0.183 RESID 22 (V): CB 31.314 31.314 31.585 -0.271 RESID 22 (V): H 7.863 7.863 7.417 0.446 RESID 23 (L): N 118.101 118.101 118.386 -0.285 RESID 23 (L): HA 4.065 4.065 3.976 0.089 RESID 23 (L): C 179.701 179.701 178.143 1.558 RESID 23 (L): CA 57.296 57.296 57.678 -0.382 RESID 23 (L): CB 41.704 41.704 41.718 -0.014 RESID 23 (L): H 8.151 8.151 8.153 -0.002 RESID 24 (K): N 114.622 114.622 115.475 -0.853 RESID 24 (K): HA 4.137 4.137 4.092 0.045 RESID 24 (K): C 178.062 178.062 178.987 -0.925 RESID 24 (K): CA 57.368 57.368 58.317 -0.949 RESID 24 (K): CB 32.594 32.594 32.584 0.010 RESID 24 (K): H 7.823 7.823 8.025 -0.202 RESID 25 (S): N 115.474 115.474 115.879 -0.405 RESID 25 (S): HA 4.377 4.377 4.288 0.089 RESID 25 (S): C 174.520 174.520 174.888 -0.368 RESID 25 (S): CA 61.049 61.049 60.734 0.315 RESID 25 (S): CB 63.777 63.777 64.071 -0.294 RESID 25 (S): H 7.798 7.798 7.710 0.088 RESID 26 (D): N 117.424 117.424 118.150 -0.726 RESID 26 (D): HA 4.886 4.886 4.876 0.010 RESID 26 (D): C 173.521 173.521 173.981 -0.460 RESID 26 (D): CA 52.048 52.048 53.282 -1.234 RESID 26 (D): CB 42.202 42.202 42.567 -0.365 RESID 26 (D): H 7.990 7.990 8.006 -0.016 RESID 27 (P): HA 4.645 4.645 4.618 0.027 RESID 27 (P): C 177.016 177.016 176.416 0.600 RESID 27 (P): CA 63.601 63.601 63.182 0.419 RESID 27 (P): CB 32.173 32.173 32.274 -0.101 RESID 28 (N): N 115.839 115.839 116.181 -0.342 RESID 28 (N): HA 4.692 4.692 4.636 0.056 RESID 28 (N): C 175.701 175.701 175.468 0.233 RESID 28 (N): CA 53.472 53.472 54.159 -0.687 RESID 28 (N): CB 39.213 39.213 39.436 -0.223 RESID 28 (N): H 8.608 8.608 7.949 0.659 RESID 29 (V): N 120.770 120.770 121.805 -1.035 RESID 29 (V): HA 3.815 3.815 3.824 -0.009 RESID 29 (V): C 175.023 175.023 175.842 -0.819 RESID 29 (V): CA 62.552 62.552 64.061 -1.509 RESID 29 (V): CB 32.147 32.147 31.605 0.542 RESID 29 (V): H 7.428 7.428 7.732 -0.304 RESID 30 (K): N 127.345 127.345 130.477 -3.132 RESID 30 (K): HA 4.479 4.479 4.328 0.151 RESID 30 (K): C 174.777 174.777 175.819 -1.042 RESID 30 (K): CA 55.204 55.204 55.238 -0.034 RESID 30 (K): CB 31.949 31.949 31.182 0.767 RESID 30 (K): H 8.457 8.457 8.543 -0.086 RESID 31 (T): N 113.552 113.552 118.280 -4.728 RESID 31 (T): HA 5.723 5.723 4.862 0.861 RESID 31 (T): C 174.593 174.593 174.338 0.255 RESID 31 (T): CA 59.030 59.030 61.391 -2.361 RESID 31 (T): CB 72.206 72.206 69.072 3.134 RESID 31 (T): H 8.164 8.164 8.218 -0.054 RESID 32 (V): N 119.206 119.206 128.688 -9.482 RESID 32 (V): HA 4.405 4.405 4.327 0.078 RESID 32 (V): C 172.663 172.663 174.618 -1.955 RESID 32 (V): CA 61.072 61.072 61.619 -0.547 RESID 32 (V): CB 35.051 35.051 33.087 1.964 RESID 32 (V): H 8.615 8.615 8.693 -0.078 RESID 33 (R): N 130.278 130.278 127.858 2.420 RESID 33 (R): HA 5.331 5.331 4.916 0.415 RESID 33 (R): C 173.836 173.836 175.721 -1.885 RESID 33 (R): CA 54.150 54.150 55.275 -1.125 RESID 33 (R): CB 30.028 30.028 29.528 0.500 RESID 33 (R): H 8.996 8.996 8.761 0.235 RESID 34 (T): N 121.695 121.695 116.416 5.279 RESID 34 (T): HA 4.483 4.483 4.180 0.303 RESID 34 (T): C 169.769 169.769 171.977 -2.208 RESID 34 (T): CA 60.814 60.814 61.641 -0.827 RESID 34 (T): CB 67.402 67.402 69.580 -2.178 RESID 34 (T): H 8.126 8.126 8.106 0.020 RESID 35 (D): N 122.198 122.198 121.627 0.571 RESID 35 (D): HA 4.824 4.824 4.919 -0.095 RESID 35 (D): C 174.790 174.790 174.670 0.120 RESID 35 (D): CA 53.386 53.386 54.004 -0.618 RESID 35 (D): CB 41.848 41.848 42.241 -0.393 RESID 35 (D): H 7.983 7.983 8.256 -0.273 RESID 36 (D): N 121.091 121.091 125.710 -4.619 RESID 36 (D): HA 4.593 4.593 4.741 -0.148 RESID 36 (D): C 176.189 176.189 176.683 -0.494 RESID 36 (D): CA 53.055 53.055 53.089 -0.034 RESID 36 (D): CB 42.159 42.159 41.190 0.969 RESID 36 (D): H 8.157 8.157 8.643 -0.486 RESID 37 (K): N 125.839 125.839 116.657 9.182 RESID 37 (K): HA 3.722 3.722 3.799 -0.077 RESID 37 (K): C 176.870 176.870 177.754 -0.884 RESID 37 (K): CA 59.404 59.404 59.790 -0.386 RESID 37 (K): CB 32.394 32.394 30.324 2.070 RESID 37 (K): H 8.843 8.843 8.045 0.798 RESID 38 (E): N 118.369 118.369 118.607 -0.238 RESID 38 (E): HA 4.007 4.007 4.001 0.006 RESID 38 (E): C 179.502 179.502 178.115 1.387 RESID 38 (E): CA 58.670 58.670 58.495 0.175 RESID 38 (E): CB 28.474 28.474 29.316 -0.842 RESID 38 (E): H 8.182 8.182 8.355 -0.173 RESID 39 (K): N 121.722 121.722 119.880 1.842 RESID 39 (K): HA 4.165 4.165 4.073 0.092 RESID 39 (K): C 178.500 178.500 178.394 0.106 RESID 39 (K): CA 57.736 57.736 58.905 -1.169 RESID 39 (K): CB 31.138 31.138 32.455 -1.317 RESID 39 (K): H 7.524 7.524 7.385 0.139 RESID 40 (V): N 117.199 117.199 118.216 -1.017 RESID 40 (V): HA 3.228 3.228 3.653 -0.425 RESID 40 (V): C 177.362 177.362 177.733 -0.371 RESID 40 (V): CA 67.642 67.642 65.765 1.877 RESID 40 (V): CB 30.903 30.903 31.535 -0.632 RESID 40 (V): H 7.883 7.883 7.563 0.320 RESID 41 (K): N 117.677 117.677 118.839 -1.162 RESID 41 (K): HA 3.442 3.442 3.807 -0.365 RESID 41 (K): C 177.686 177.686 178.490 -0.804 RESID 41 (K): CA 60.809 60.809 59.344 1.465 RESID 41 (K): CB 31.615 31.615 31.262 0.353 RESID 41 (K): H 7.567 7.567 7.639 -0.072 RESID 42 (E): N 118.369 118.369 118.798 -0.429 RESID 42 (E): HA 4.007 4.007 4.039 -0.032 RESID 42 (E): C 179.725 179.725 178.482 1.243 RESID 42 (E): CA 59.069 59.069 59.161 -0.092 RESID 42 (E): CB 29.539 29.539 28.811 0.728 RESID 42 (E): H 7.634 7.634 7.605 0.029 RESID 43 (E): N 117.906 117.906 119.641 -1.735 RESID 43 (E): HA 4.183 4.183 4.152 0.031 RESID 43 (E): C 179.757 179.757 179.238 0.519 RESID 43 (E): CA 58.366 58.366 58.434 -0.069 RESID 43 (E): CB 28.841 28.841 29.114 -0.273 RESID 43 (E): H 8.162 8.162 7.758 0.404 RESID 44 (I): N 122.291 122.291 120.444 1.847 RESID 44 (I): HA 3.612 3.612 3.682 -0.070 RESID 44 (I): C 177.101 177.101 177.799 -0.698 RESID 44 (I): CA 66.355 66.355 65.748 0.607 RESID 44 (I): CB 37.460 37.460 37.889 -0.429 RESID 44 (I): H 8.742 8.742 8.135 0.607 RESID 45 (E): N 119.892 119.892 120.989 -1.097 RESID 45 (E): HA 4.058 4.058 4.012 0.046 RESID 45 (E): C 178.991 178.991 178.874 0.117 RESID 45 (E): CA 59.665 59.665 59.820 -0.155 RESID 45 (E): CB 29.161 29.161 29.554 -0.393 RESID 45 (E): H 8.171 8.171 8.038 0.133 RESID 46 (K): N 118.064 118.064 118.990 -0.926 RESID 46 (K): HA 3.982 3.982 4.046 -0.065 RESID 46 (K): C 178.837 178.837 178.852 -0.015 RESID 46 (K): CA 59.741 59.741 59.266 0.476 RESID 46 (K): CB 32.443 32.443 32.286 0.157 RESID 46 (K): H 7.785 7.785 7.862 -0.077 RESID 47 (A): N 121.817 121.817 122.107 -0.290 RESID 47 (A): HA 4.031 4.031 4.041 -0.010 RESID 47 (A): C 179.859 179.859 179.164 0.695 RESID 47 (A): CA 55.295 55.295 55.296 -0.001 RESID 47 (A): CB 17.656 17.656 18.540 -0.884 RESID 47 (A): H 8.123 8.123 7.839 0.284 RESID 48 (R): N 119.080 119.080 116.583 2.497 RESID 48 (R): HA 4.089 4.089 4.098 -0.009 RESID 48 (R): C 180.155 180.155 178.406 1.749 RESID 48 (R): CA 59.197 59.197 58.545 0.652 RESID 48 (R): CB 29.510 29.510 29.862 -0.352 RESID 48 (R): H 8.768 8.768 7.877 0.891 RESID 49 (K): N 119.951 119.951 120.499 -0.548 RESID 49 (K): HA 4.039 4.039 4.154 -0.115 RESID 49 (K): C 178.288 178.288 178.604 -0.316 RESID 49 (K): CA 58.837 58.837 58.604 0.233 RESID 49 (K): CB 32.143 32.143 32.725 -0.582 RESID 49 (K): H 8.037 8.037 7.531 0.506 RESID 50 (Q): N 115.284 115.284 115.879 -0.595 RESID 50 (Q): HA 4.342 4.342 4.241 0.101 RESID 50 (Q): C 176.180 176.180 177.299 -1.119 RESID 50 (Q): CA 55.741 55.741 56.336 -0.595 RESID 50 (Q): CB 29.565 29.565 29.395 0.170 RESID 50 (Q): H 7.740 7.740 8.016 -0.276 RESID 51 (G): N 109.725 109.725 109.530 0.195 RESID 51 (G): C 174.552 174.552 174.204 0.348 RESID 51 (G): CA 46.363 46.363 45.476 0.887 RESID 51 (G): H 8.027 8.027 7.884 0.143 RESID 52 (R): N 119.064 119.064 119.717 -0.653 RESID 52 (R): HA 4.897 4.897 4.755 0.142 RESID 52 (R): C 173.123 173.123 174.523 -1.400 RESID 52 (R): CA 52.247 52.247 52.631 -0.384 RESID 52 (R): CB 32.366 32.366 31.322 1.044 RESID 52 (R): H 7.969 7.969 7.659 0.310 RESID 53 (P): HA 4.855 4.855 4.568 0.287 RESID 53 (P): C 174.069 174.069 175.586 -1.517 RESID 53 (P): CA 61.818 61.818 62.999 -1.181 RESID 53 (P): CB 32.060 32.060 32.445 -0.385 RESID 54 (I): N 116.301 116.301 122.664 -6.363 RESID 54 (I): HA 5.238 5.238 4.683 0.555 RESID 54 (I): C 171.709 171.709 173.789 -2.080 RESID 54 (I): CA 57.774 57.774 59.124 -1.350 RESID 54 (I): CB 41.558 41.558 41.325 0.233 RESID 54 (I): H 7.920 7.920 7.867 0.053 RESID 55 (V): N 126.302 126.302 129.783 -3.481 RESID 55 (V): HA 4.924 4.924 5.052 -0.128 RESID 55 (V): C 173.624 173.624 175.184 -1.560 RESID 55 (V): CA 59.795 59.795 60.568 -0.773 RESID 55 (V): CB 32.828 32.828 32.358 0.470 RESID 55 (V): H 8.652 8.652 8.421 0.231 RESID 56 (I): N 127.503 127.503 128.425 -0.922 RESID 56 (I): HA 4.664 4.664 4.823 -0.159 RESID 56 (I): C 173.479 173.479 175.349 -1.870 RESID 56 (I): CA 59.007 59.007 58.668 0.339 RESID 56 (I): CB 40.285 40.285 37.236 3.049 RESID 56 (I): H 9.124 9.124 8.036 1.088 RESID 57 (F): N 125.302 125.302 128.538 -3.236 RESID 57 (F): HA 5.216 5.216 5.428 -0.212 RESID 57 (F): C 174.536 174.536 176.020 -1.484 RESID 57 (F): CA 56.961 56.961 57.383 -0.422 RESID 57 (F): CB 40.429 40.429 39.495 0.934 RESID 57 (F): H 8.971 8.971 8.038 0.933 RESID 58 (I): N 126.472 126.472 116.631 9.841 RESID 58 (I): HA 4.515 4.515 4.611 -0.096 RESID 58 (I): C 173.391 173.391 173.707 -0.316 RESID 58 (I): CA 59.090 59.090 58.699 0.391 RESID 58 (I): CB 41.742 41.742 42.105 -0.363 RESID 58 (I): H 9.248 9.248 8.511 0.737 RESID 59 (R): N 124.681 124.681 121.183 3.498 RESID 59 (R): HA 4.929 4.929 5.346 -0.417 RESID 59 (R): C 178.521 178.521 178.189 0.332 RESID 59 (R): CA 55.742 55.742 54.466 1.276 RESID 59 (R): CB 30.918 30.918 33.145 -2.227 RESID 59 (R): H 8.587 8.587 8.562 0.025 RESID 60 (G): N 108.848 108.848 108.775 0.073 RESID 60 (G): C 174.775 174.775 174.968 -0.193 RESID 60 (G): CA 46.967 46.967 47.348 -0.381 RESID 60 (G): H 7.732 7.732 8.816 -1.084 RESID 61 (A): N 120.877 120.877 123.911 -3.034 RESID 61 (A): HA 4.144 4.144 3.924 0.220 RESID 61 (A): C 177.769 177.769 179.341 -1.572 RESID 61 (A): CA 53.449 53.449 53.800 -0.351 RESID 61 (A): CB 18.371 18.371 18.392 -0.021 RESID 61 (A): H 7.852 7.852 7.985 -0.133 RESID 62 (Y): HA 4.800 4.800 4.273 0.527 RESID 62 (Y): CA 63.039 63.039 60.571 2.468 RESID 62 (Y): CB 37.440 37.440 38.052 -0.612 RESID 63 (E): HA 3.685 3.685 3.930 -0.245 RESID 63 (E): C 176.251 176.251 178.721 -2.470 RESID 63 (E): CA 59.258 59.258 59.447 -0.189 RESID 63 (E): CB 29.412 29.412 29.194 0.218 RESID 64 (E): N 119.209 119.209 119.229 -0.020 RESID 64 (E): HA 3.901 3.901 2.952 0.949 RESID 64 (E): C 178.251 178.251 178.920 -0.669 RESID 64 (E): CA 59.212 59.212 58.621 0.591 RESID 64 (E): CB 28.645 28.645 29.257 -0.612 RESID 64 (E): H 8.878 8.878 7.434 1.444 RESID 65 (V): N 116.728 116.728 118.491 -1.763 RESID 65 (V): HA 3.982 3.982 3.946 0.036 RESID 65 (V): C 176.915 176.915 178.079 -1.164 RESID 65 (V): CA 64.609 64.609 65.205 -0.596 RESID 65 (V): CB 31.895 31.895 31.833 0.062 RESID 65 (V): H 7.652 7.652 7.665 -0.013 RESID 66 (V): N 119.462 119.462 119.401 0.061 RESID 66 (V): HA 3.314 3.314 3.703 -0.389 RESID 66 (V): C 177.142 177.142 177.590 -0.448 RESID 66 (V): CA 67.335 67.335 66.150 1.185 RESID 66 (V): CB 31.430 31.430 30.953 0.477 RESID 66 (V): H 7.896 7.896 7.511 0.385 RESID 67 (R): HA 3.628 3.628 4.010 -0.382 RESID 67 (R): C 177.841 177.841 178.374 -0.533 RESID 67 (R): CA 60.052 60.052 59.560 0.492 RESID 67 (R): CB 29.393 29.393 29.809 -0.416 RESID 68 (D): N 118.316 118.316 119.436 -1.120 RESID 68 (D): HA 4.361 4.361 4.513 -0.152 RESID 68 (D): C 178.945 178.945 179.024 -0.079 RESID 68 (D): CA 57.311 57.311 57.497 -0.186 RESID 68 (D): CB 41.514 41.514 40.728 0.786 RESID 68 (D): H 7.625 7.625 7.851 -0.226 RESID 69 (I): N 119.231 119.231 120.778 -1.547 RESID 69 (I): HA 3.630 3.630 3.660 -0.030 RESID 69 (I): C 177.138 177.138 177.881 -0.743 RESID 69 (I): CA 64.540 64.540 64.800 -0.260 RESID 69 (I): CB 37.050 37.050 37.740 -0.690 RESID 69 (I): H 8.113 8.113 7.372 0.741 RESID 70 (V): N 120.164 120.164 119.476 0.688 RESID 70 (V): HA 3.417 3.417 3.527 -0.110 RESID 70 (V): C 177.079 177.079 177.419 -0.340 RESID 70 (V): CA 67.274 67.274 66.963 0.311 RESID 70 (V): CB 31.258 31.258 31.326 -0.068 RESID 70 (V): H 8.478 8.478 8.239 0.239 RESID 71 (E): N 118.293 118.293 119.710 -1.417 RESID 71 (E): HA 4.054 4.054 3.963 0.091 RESID 71 (E): C 179.009 179.009 178.559 0.450 RESID 71 (E): CA 59.416 59.416 59.410 0.006 RESID 71 (E): CB 28.822 28.822 29.422 -0.600 RESID 71 (E): H 8.152 8.152 7.839 0.313 RESID 72 (Y): N 120.091 120.091 120.405 -0.314 RESID 72 (Y): HA 4.162 4.162 4.195 -0.033 RESID 72 (Y): C 176.404 176.404 176.980 -0.576 RESID 72 (Y): CA 61.132 61.132 61.360 -0.228 RESID 72 (Y): CB 38.137 38.137 38.408 -0.271 RESID 72 (Y): H 7.959 7.959 7.710 0.249 RESID 73 (A): N 120.133 120.133 120.704 -0.571 RESID 73 (A): HA 3.630 3.630 3.834 -0.204 RESID 73 (A): C 179.182 179.182 179.260 -0.078 RESID 73 (A): CA 55.112 55.112 55.068 0.044 RESID 73 (A): CB 18.191 18.191 18.270 -0.079 RESID 73 (A): H 8.604 8.604 7.703 0.901 RESID 74 (Q): N 115.553 115.553 118.300 -2.747 RESID 74 (Q): HA 4.138 4.138 3.994 0.144 RESID 74 (Q): C 180.595 180.595 179.261 1.334 RESID 74 (Q): CA 59.095 59.095 58.735 0.360 RESID 74 (Q): CB 28.575 28.575 28.921 -0.346 RESID 74 (Q): H 8.619 8.619 8.241 0.378 RESID 75 (K): N 122.396 122.396 118.682 3.714 RESID 75 (K): HA 4.028 4.028 4.022 0.006 RESID 75 (K): C 178.521 178.521 178.505 0.016 RESID 75 (K): CA 59.058 59.058 58.620 0.438 RESID 75 (K): CB 31.599 31.599 32.025 -0.426 RESID 75 (K): H 8.123 8.123 7.588 0.535 RESID 76 (E): N 116.294 116.294 116.749 -0.455 RESID 76 (E): HA 4.099 4.099 4.198 -0.099 RESID 76 (E): C 175.957 175.957 177.036 -1.079 RESID 76 (E): CA 55.605 55.605 55.702 -0.097 RESID 76 (E): CB 29.824 29.824 29.164 0.660 RESID 76 (E): H 7.450 7.450 7.521 -0.071 RESID 77 (G): N 107.446 107.446 107.062 0.384 RESID 77 (G): C 174.520 174.520 174.420 0.100 RESID 77 (G): CA 45.807 45.807 45.560 0.247 RESID 77 (G): H 7.763 7.763 7.618 0.145 RESID 78 (L): N 120.179 120.179 120.841 -0.662 RESID 78 (L): HA 4.388 4.388 4.564 -0.176 RESID 78 (L): C 175.914 175.914 176.194 -0.280 RESID 78 (L): CA 53.472 53.472 53.366 0.106 RESID 78 (L): CB 41.889 41.889 43.189 -1.300 RESID 78 (L): H 7.930 7.930 7.960 -0.030 RESID 79 (R): N 122.207 122.207 124.325 -2.118 RESID 79 (R): HA 4.397 4.397 4.266 0.131 RESID 79 (R): C 174.960 174.960 174.676 0.284 RESID 79 (R): CA 55.648 55.648 55.934 -0.286 RESID 79 (R): CB 30.476 30.476 30.724 -0.248 RESID 79 (R): H 8.241 8.241 8.752 -0.511 RESID 80 (V): N 123.333 123.333 125.716 -2.383 RESID 80 (V): HA 5.295 5.295 4.705 0.590 RESID 80 (V): C 174.048 174.048 174.392 -0.344 RESID 80 (V): CA 60.041 60.041 61.987 -1.946 RESID 80 (V): CB 34.305 34.305 33.048 1.257 RESID 80 (V): H 8.359 8.359 8.594 -0.235 RESID 81 (L): N 128.719 128.719 129.445 -0.726 RESID 81 (L): HA 5.104 5.104 5.259 -0.155 RESID 81 (L): C 174.484 174.484 174.698 -0.214 RESID 81 (L): CA 54.120 54.120 53.877 0.242 RESID 81 (L): CB 44.955 44.955 46.069 -1.114 RESID 81 (L): H 8.650 8.650 9.009 -0.359 RESID 82 (V): N 122.487 122.487 124.152 -1.665 RESID 82 (V): HA 5.097 5.097 4.637 0.460 RESID 82 (V): C 174.525 174.525 174.360 0.165 RESID 82 (V): CA 60.285 60.285 60.193 0.092 RESID 82 (V): CB 34.789 34.789 31.501 3.288 RESID 82 (V): H 8.781 8.781 8.687 0.094 RESID 83 (I): N 128.082 128.082 128.659 -0.577 RESID 83 (I): HA 4.930 4.930 4.964 -0.034 RESID 83 (I): C 172.925 172.925 175.077 -2.152 RESID 83 (I): CA 59.941 59.941 60.465 -0.524 RESID 83 (I): CB 40.186 40.186 38.211 1.975 RESID 83 (I): H 9.527 9.527 8.594 0.933 RESID 84 (K): N 128.493 128.493 126.644 1.849 RESID 84 (K): HA 5.048 5.048 5.310 -0.262 RESID 84 (K): C 174.027 174.027 175.414 -1.387 RESID 84 (K): CA 53.253 53.253 53.952 -0.699 RESID 84 (K): CB 34.652 34.652 36.240 -1.588 RESID 84 (K): H 8.721 8.721 8.709 0.012 RESID 85 (V): N 126.729 126.729 124.769 1.960 RESID 85 (V): HA 4.736 4.736 4.229 0.507 RESID 85 (V): C 175.935 175.935 175.042 0.893 RESID 85 (V): CA 60.200 60.200 62.557 -2.357 RESID 85 (V): CB 30.847 30.847 31.685 -0.838 RESID 85 (V): H 8.643 8.643 8.423 0.220 RESID 86 (A): N 132.930 132.930 130.604 2.326 RESID 86 (A): HA 4.430 4.430 4.792 -0.362 RESID 86 (A): C 175.635 175.635 175.032 0.603 RESID 86 (A): CA 51.504 51.504 50.958 0.546 RESID 86 (A): CB 20.821 20.821 21.553 -0.732 RESID 86 (A): H 8.835 8.835 8.336 0.499 RESID 87 (Q): N 118.719 118.719 116.048 2.671 RESID 87 (Q): HA 4.469 4.469 4.729 -0.260 RESID 87 (Q): C 175.949 175.949 174.615 1.334 RESID 87 (Q): CA 55.260 55.260 54.187 1.073 RESID 87 (Q): CB 30.432 30.432 32.023 -1.591 RESID 87 (Q): H 8.570 8.570 8.323 0.247 RESID 88 (D): HA 4.480 4.480 4.468 0.012 RESID 88 (D): CA 55.454 55.454 54.904 0.550 RESID 88 (D): CB 41.204 41.204 40.084 1.121 RESID 89 (Q): HA 4.047 4.047 4.590 -0.543 RESID 89 (Q): CA 56.687 56.687 54.324 2.363 RESID 89 (Q): CB 27.850 27.850 31.194 -3.344 RESID 92 (L): N 125.291 125.291 119.011 6.280 RESID 92 (L): HA 4.201 4.201 3.982 0.219 RESID 92 (L): CA 55.057 55.057 57.829 -2.772 RESID 92 (L): CB 42.046 42.046 41.525 0.521 RESID 92 (L): H 8.277 8.277 7.954 0.323 RESID 93 (E): CB 29.756 29.756 29.230 0.526 RESID 94 (R): HA 4.049 4.049 4.115 -0.066 RESID 94 (R): C 178.544 178.544 178.238 0.306 RESID 94 (R): CA 58.607 58.607 59.147 -0.540 RESID 94 (R): CB 29.614 29.614 30.228 -0.614 RESID 95 (F): N 117.407 117.407 119.377 -1.970 RESID 95 (F): HA 4.375 4.375 4.334 0.041 RESID 95 (F): CA 60.231 60.231 59.330 0.901 RESID 95 (F): CB 37.942 37.942 39.756 -1.814 RESID 95 (F): H 8.419 8.419 7.623 0.796 RESID 96 (Y): HA 3.808 3.808 3.824 -0.016 RESID 96 (Y): C 177.728 177.728 177.103 0.625 RESID 96 (Y): CA 63.156 63.156 61.254 1.902 RESID 96 (Y): CB 37.700 37.700 38.332 -0.632 RESID 97 (E): N 119.054 119.054 118.571 0.483 RESID 97 (E): HA 4.063 4.063 3.726 0.337 RESID 97 (E): C 179.071 179.071 178.733 0.338 RESID 97 (E): CA 58.760 58.760 59.310 -0.551 RESID 97 (E): CB 29.172 29.172 29.228 -0.056 RESID 97 (E): H 7.858 7.858 8.125 -0.267 RESID 98 (Q): N 119.385 119.385 117.815 1.570 RESID 98 (Q): HA 3.901 3.901 3.923 -0.022 RESID 98 (Q): C 177.599 177.599 178.363 -0.764 RESID 98 (Q): CA 58.311 58.311 58.685 -0.374 RESID 98 (Q): CB 27.766 27.766 27.924 -0.158 RESID 98 (Q): H 7.747 7.747 7.687 0.060 RESID 99 (L): N 118.348 118.348 119.068 -0.720 RESID 99 (L): HA 4.019 4.019 3.844 0.175 RESID 99 (L): C 178.669 178.669 178.673 -0.004 RESID 99 (L): CA 57.430 57.430 57.996 -0.566 RESID 99 (L): CB 41.503 41.503 40.958 0.545 RESID 99 (L): H 7.891 7.891 7.054 0.837 RESID 100 (K): N 118.332 118.332 117.143 1.189 RESID 100 (K): HA 4.509 4.509 3.988 0.521 RESID 100 (K): C 180.846 180.846 178.986 1.860 RESID 100 (K): CA 59.088 59.088 57.490 1.598 RESID 100 (K): CB 32.269 32.269 31.706 0.563 RESID 100 (K): H 7.560 7.560 7.122 0.438 RESID 101 (K): N 121.944 121.944 120.298 1.646 RESID 101 (K): HA 4.072 4.072 4.075 -0.003 RESID 101 (K): C 177.707 177.707 177.752 -0.045 RESID 101 (K): CA 58.871 58.871 58.706 0.165 RESID 101 (K): CB 32.095 32.095 32.521 -0.426 RESID 101 (K): H 7.959 7.959 7.695 0.264 RESID 102 (D): N 118.788 118.788 116.232 2.556 RESID 102 (D): HA 4.694 4.694 4.626 0.068 RESID 102 (D): C 176.359 176.359 176.088 0.271 RESID 102 (D): CA 54.579 54.579 54.753 -0.174 RESID 102 (D): CB 40.574 40.574 41.933 -1.359 RESID 102 (D): H 7.893 7.893 7.769 0.124 RESID 103 (G): N 107.024 107.024 108.639 -1.615 RESID 103 (G): C 174.328 174.328 173.538 0.790 RESID 103 (G): CA 45.345 45.345 44.797 0.548 RESID 103 (G): H 7.866 7.866 7.662 0.204 RESID 104 (V): N 123.060 123.060 120.573 2.487 RESID 104 (V): HA 3.973 3.973 4.192 -0.219 RESID 104 (V): C 175.023 175.023 174.588 0.435 RESID 104 (V): CA 61.878 61.878 60.341 1.537 RESID 104 (V): CB 32.088 32.088 34.447 -2.359 RESID 104 (V): H 7.955 7.955 8.036 -0.081 RESID 105 (D): N 127.987 127.987 128.900 -0.913 RESID 105 (D): HA 4.575 4.575 4.589 -0.014 RESID 105 (D): C 173.624 173.624 175.316 -1.692 RESID 105 (D): CA 54.087 54.087 54.997 -0.910 RESID 105 (D): CB 40.660 40.660 40.879 -0.219 RESID 105 (D): H 8.399 8.399 8.202 0.197 RESID 106 (V): N 125.798 125.798 119.713 6.085 RESID 106 (V): HA 4.815 4.815 4.758 0.057 RESID 106 (V): C 174.902 174.902 175.924 -1.022 RESID 106 (V): CA 60.194 60.194 61.188 -0.994 RESID 106 (V): CB 34.179 34.179 33.108 1.071 RESID 106 (V): H 7.550 7.550 8.013 -0.463 RESID 107 (R): N 128.099 128.099 128.180 -0.081 RESID 107 (R): HA 4.876 4.876 4.801 0.075 RESID 107 (R): C 173.815 173.815 174.391 -0.576 RESID 107 (R): CA 53.386 53.386 54.216 -0.830 RESID 107 (R): CB 31.195 31.195 31.416 -0.221 RESID 107 (R): H 9.132 9.132 8.902 0.231 RESID 108 (V): N 123.979 123.979 121.385 2.594 RESID 108 (V): HA 4.942 4.942 5.142 -0.200 RESID 108 (V): C 175.854 175.854 176.953 -1.099 RESID 108 (V): CA 60.017 60.017 60.110 -0.093 RESID 108 (V): CB 32.844 32.844 33.002 -0.158 RESID 108 (V): H 8.561 8.561 8.319 0.242 RESID 109 (T): N 120.144 120.144 118.677 1.467 RESID 109 (T): HA 4.815 4.815 4.271 0.544 RESID 109 (T): C 171.867 171.867 175.382 -3.515 RESID 109 (T): CA 59.613 59.613 61.815 -2.202 RESID 109 (T): CB 69.720 69.720 69.326 0.394 RESID 109 (T): H 8.803 8.803 8.798 0.005 RESID 110 (D): N 123.212 123.212 119.887 3.325 RESID 110 (D): HA 4.969 4.969 4.443 0.526 RESID 110 (D): C 175.739 175.739 174.573 1.166 RESID 110 (D): CA 53.243 53.243 55.323 -2.080 RESID 110 (D): CB 41.351 41.351 39.801 1.550 RESID 110 (D): H 8.363 8.363 8.935 -0.572 RESID 111 (N): N 116.298 116.298 115.589 0.709 RESID 111 (N): HA 4.876 4.876 4.831 0.045 RESID 111 (N): C 174.756 174.756 174.722 0.034 RESID 111 (N): CA 52.132 52.132 52.706 -0.575 RESID 111 (N): CB 40.765 40.765 40.443 0.322 RESID 111 (N): H 8.085 8.085 7.517 0.568 RESID 112 (E): HA 3.848 3.848 3.981 -0.133 RESID 112 (E): C 177.016 177.016 177.379 -0.363 RESID 112 (E): CA 59.480 59.480 59.770 -0.290 RESID 112 (E): CB 29.674 29.674 29.799 -0.126 RESID 113 (D): N 121.033 121.033 117.834 3.199 RESID 113 (D): HA 4.413 4.413 4.350 0.063 RESID 113 (D): C 178.988 178.988 177.908 1.080 RESID 113 (D): CA 57.855 57.855 56.619 1.236 RESID 113 (D): CB 40.502 40.502 40.626 -0.124 RESID 113 (D): H 8.219 8.219 8.102 0.117 RESID 114 (E): N 121.280 121.280 121.757 -0.477 RESID 114 (E): HA 4.065 4.065 4.115 -0.050 RESID 114 (E): C 178.776 178.776 177.657 1.119 RESID 114 (E): CA 58.714 58.714 58.471 0.242 RESID 114 (E): CB 29.213 29.213 29.027 0.186 RESID 114 (E): H 8.296 8.296 8.242 0.054 RESID 115 (A): N 120.924 120.924 121.930 -1.006 RESID 115 (A): HA 3.838 3.838 4.130 -0.292 RESID 115 (A): C 178.502 178.502 179.344 -0.842 RESID 115 (A): CA 55.638 55.638 55.064 0.574 RESID 115 (A): CB 18.497 18.497 18.310 0.187 RESID 115 (A): H 7.853 7.853 7.710 0.143 RESID 116 (K): N 116.616 116.616 118.571 -1.955 RESID 116 (K): HA 3.719 3.719 3.955 -0.236 RESID 116 (K): C 178.097 178.097 178.792 -0.695 RESID 116 (K): CA 60.752 60.752 59.618 1.134 RESID 116 (K): CB 32.555 32.555 32.285 0.270 RESID 116 (K): H 8.091 8.091 7.585 0.506 RESID 117 (K): N 118.990 118.990 118.562 0.428 RESID 117 (K): HA 3.911 3.911 3.976 -0.065 RESID 117 (K): C 179.186 179.186 179.180 0.006 RESID 117 (K): CA 59.571 59.571 59.593 -0.022 RESID 117 (K): CB 32.520 32.520 32.316 0.204 RESID 117 (K): H 7.742 7.742 7.959 -0.217 RESID 118 (R): N 117.441 117.441 119.590 -2.149 RESID 118 (R): HA 4.140 4.140 4.104 0.036 RESID 118 (R): C 178.921 178.921 178.721 0.200 RESID 118 (R): CA 57.671 57.671 58.586 -0.915 RESID 118 (R): CB 29.661 29.661 29.598 0.063 RESID 118 (R): H 8.468 8.468 7.658 0.810 RESID 119 (L): N 120.100 120.100 120.064 0.036 RESID 119 (L): HA 3.960 3.960 3.944 0.016 RESID 119 (L): C 177.554 177.554 178.697 -1.143 RESID 119 (L): CA 57.881 57.881 58.662 -0.781 RESID 119 (L): CB 41.889 41.889 41.483 0.405 RESID 119 (L): H 8.322 8.322 8.119 0.203 RESID 120 (K): N 118.238 118.238 119.084 -0.846 RESID 120 (K): HA 3.822 3.822 3.919 -0.097 RESID 120 (K): C 178.703 178.703 178.862 -0.159 RESID 120 (K): CA 60.346 60.346 59.658 0.688 RESID 120 (K): CB 32.236 32.236 32.107 0.129 RESID 120 (K): H 7.990 7.990 7.847 0.143 RESID 121 (E): HA 4.022 4.022 4.063 -0.041 RESID 121 (E): C 177.769 177.769 178.805 -1.036 RESID 121 (E): CA 58.922 58.922 59.151 -0.229 RESID 121 (E): CB 29.454 29.454 29.336 0.118 RESID 122 (L): N 119.454 119.454 118.134 1.320 RESID 122 (L): HA 4.133 4.133 4.143 -0.010 RESID 122 (L): C 178.991 178.991 179.464 -0.473 RESID 122 (L): CA 57.326 57.326 56.911 0.415 RESID 122 (L): CB 41.679 41.679 42.169 -0.490 RESID 122 (L): H 7.930 7.930 7.954 -0.024 RESID 123 (L): N 117.862 117.862 120.109 -2.247 RESID 123 (L): HA 4.067 4.067 4.041 0.026 RESID 123 (L): C 179.178 179.178 179.710 -0.532 RESID 123 (L): CA 56.920 56.920 58.085 -1.165 RESID 123 (L): CB 41.210 41.210 41.336 -0.126 RESID 123 (L): H 8.095 8.095 8.116 -0.021 RESID 124 (E): N 118.975 118.975 118.467 0.508 RESID 124 (E): HA 4.129 4.129 4.139 -0.010 RESID 124 (E): C 177.777 177.777 177.201 0.576 RESID 124 (E): CA 58.087 58.087 58.840 -0.753 RESID 124 (E): CB 29.540 29.540 29.374 0.166 RESID 124 (E): H 7.930 7.930 8.038 -0.108 RESID 125 (K): N 118.933 118.933 117.836 1.097 RESID 125 (K): HA 4.337 4.337 4.490 -0.153 RESID 125 (K): C 178.188 178.188 175.263 2.925 RESID 125 (K): CA 56.980 56.980 55.387 1.593 RESID 125 (K): CB 32.608 32.608 33.253 -0.645 RESID 125 (K): H 7.729 7.729 7.329 0.400 RESID 126 (V): N 117.933 117.933 119.286 -1.353 RESID 126 (V): HA 4.022 4.022 3.602 0.420 RESID 126 (V): C 176.947 176.947 176.239 0.708 RESID 126 (V): CA 63.641 63.641 63.208 0.433 RESID 126 (V): CB 31.859 31.859 30.415 1.444 RESID 126 (V): H 8.044 8.044 7.606 0.438 RESID 127 (G): N 109.813 109.813 113.966 -4.153 RESID 127 (G): C 174.264 174.264 173.560 0.704 RESID 127 (G): CA 45.279 45.279 45.946 -0.667 RESID 127 (G): H 8.279 8.279 8.552 -0.273 RESID 128 (S): N 115.185 115.185 115.006 0.179 RESID 128 (S): HA 4.462 4.462 4.708 -0.246 RESID 128 (S): C 174.775 174.775 174.326 0.449 RESID 128 (S): CA 58.739 58.739 57.762 0.977 RESID 128 (S): CB 63.850 63.850 64.626 -0.776 RESID 128 (S): H 8.048 8.048 7.932 0.116 RESID 129 (L): N 123.060 123.060 128.644 -5.584 RESID 129 (L): HA 4.298 4.298 4.306 -0.008 RESID 129 (L): C 177.313 177.313 176.525 0.788 RESID 129 (L): CA 55.158 55.158 57.263 -2.105 RESID 129 (L): CB 41.837 41.837 42.243 -0.406 RESID 129 (L): H 8.147 8.147 8.671 -0.524 RESID 130 (E): N 120.088 120.088 113.444 6.644 RESID 130 (E): HA 4.181 4.181 4.354 -0.173 RESID 130 (E): C 176.148 176.148 175.440 0.708 RESID 130 (E): CA 56.726 56.726 55.575 1.151 RESID 130 (E): CB 30.026 30.026 29.857 0.169 RESID 130 (E): H 8.242 8.242 7.890 0.352 N HA C CA CB H RESID 3 (T): ----- 0.541 -2.297 -1.053 2.242 ----- RESID 4 (V): -2.244 0.304 -1.431 -1.721 1.882 0.423 RESID 5 (V): 2.022 -0.454 -0.820 0.574 -0.174 -0.021 RESID 6 (I): -1.005 0.221 -2.012 -0.047 1.786 0.568 RESID 7 (V): -0.383 0.011 -1.696 -0.977 0.597 1.253 RESID 8 (V): -3.964 -0.053 0.288 -0.591 0.037 0.147 RESID 9 (S): -1.078 -0.502 -0.209 0.648 -1.044 -0.473 RESID 10 (N): ----- 0.394 2.015 -2.141 -0.374 ----- RESID 11 (D): 1.604 0.003 0.363 -0.453 0.318 0.292 RESID 12 (E): 2.046 -0.334 -0.137 0.985 -0.101 0.246 RESID 13 (R): -0.404 -0.263 0.556 0.183 -1.525 0.576 RESID 14 (I): -1.763 -0.128 0.305 -0.647 -0.911 -0.443 RESID 15 (L): -2.323 -0.180 -1.133 0.213 -0.251 -0.164 RESID 16 (E): -0.829 -0.106 0.280 0.007 0.233 0.291 RESID 17 (E): -1.335 -0.176 0.810 0.057 -0.258 0.219 RESID 18 (L): -0.002 -0.066 -1.806 0.027 -0.438 0.353 RESID 19 (L): 2.600 0.054 0.190 0.757 -0.463 -0.079 RESID 20 (E): -0.697 -0.073 -1.592 -0.014 -0.289 -0.181 RESID 21 (V): -1.926 -0.030 0.709 -0.230 -0.446 -0.105 RESID 22 (V): 1.816 -0.282 -1.036 0.183 -0.271 0.446 RESID 23 (L): -0.285 0.089 1.558 -0.382 -0.014 -0.002 RESID 24 (K): -0.853 0.045 -0.925 -0.949 0.010 -0.202 RESID 25 (S): -0.405 0.089 -0.368 0.315 -0.294 0.088 RESID 26 (D): -0.726 0.010 -0.460 -1.234 -0.365 -0.016 RESID 27 (P): ----- 0.027 0.600 0.419 -0.101 ----- RESID 28 (N): -0.342 0.056 0.233 -0.687 -0.223 0.659 RESID 29 (V): -1.035 -0.009 -0.819 -1.509 0.542 -0.304 RESID 30 (K): -3.132 0.151 -1.042 -0.034 0.767 -0.086 RESID 31 (T): -4.728 0.861 0.255 -2.361 3.134 -0.054 RESID 32 (V): -9.482 0.078 -1.955 -0.547 1.964 -0.078 RESID 33 (R): 2.420 0.415 -1.885 -1.125 0.500 0.235 RESID 34 (T): 5.279 0.303 -2.208 -0.827 -2.178 0.020 RESID 35 (D): 0.571 -0.095 0.120 -0.618 -0.393 -0.273 RESID 36 (D): -4.619 -0.148 -0.494 -0.034 0.969 -0.486 RESID 37 (K): 9.182 -0.077 -0.884 -0.386 2.070 0.798 RESID 38 (E): -0.238 0.006 1.387 0.175 -0.842 -0.173 RESID 39 (K): 1.842 0.092 0.106 -1.169 -1.317 0.139 RESID 40 (V): -1.017 -0.425 -0.371 1.877 -0.632 0.320 RESID 41 (K): -1.162 -0.365 -0.804 1.465 0.353 -0.072 RESID 42 (E): -0.429 -0.032 1.243 -0.092 0.728 0.029 RESID 43 (E): -1.735 0.031 0.519 -0.069 -0.273 0.404 RESID 44 (I): 1.847 -0.070 -0.698 0.607 -0.429 0.607 RESID 45 (E): -1.097 0.046 0.117 -0.155 -0.393 0.133 RESID 46 (K): -0.926 -0.065 -0.015 0.476 0.157 -0.077 RESID 47 (A): -0.290 -0.010 0.695 -0.001 -0.884 0.284 RESID 48 (R): 2.497 -0.009 1.749 0.652 -0.352 0.891 RESID 49 (K): -0.548 -0.115 -0.316 0.233 -0.582 0.506 RESID 50 (Q): -0.595 0.101 -1.119 -0.595 0.170 -0.276 RESID 51 (G): 0.195 ----- 0.348 0.887 ----- 0.143 RESID 52 (R): -0.653 0.142 -1.400 -0.384 1.044 0.310 RESID 53 (P): ----- 0.287 -1.517 -1.181 -0.385 ----- RESID 54 (I): -6.363 0.555 -2.080 -1.350 0.233 0.053 RESID 55 (V): -3.481 -0.128 -1.560 -0.773 0.470 0.231 RESID 56 (I): -0.922 -0.159 -1.870 0.339 3.049 1.088 RESID 57 (F): -3.236 -0.212 -1.484 -0.422 0.934 0.933 RESID 58 (I): 9.841 -0.096 -0.316 0.391 -0.363 0.737 RESID 59 (R): 3.498 -0.417 0.332 1.276 -2.227 0.025 RESID 60 (G): 0.073 ----- -0.193 -0.381 ----- -1.084 RESID 61 (A): -3.034 0.220 -1.572 -0.351 -0.021 -0.133 RESID 62 (Y): ----- 0.527 ----- 2.468 -0.612 ----- RESID 63 (E): ----- -0.245 -2.470 -0.189 0.218 ----- RESID 64 (E): -0.020 0.949 -0.669 0.591 -0.612 1.444 RESID 65 (V): -1.763 0.036 -1.164 -0.596 0.062 -0.013 RESID 66 (V): 0.061 -0.389 -0.448 1.185 0.477 0.385 RESID 67 (R): ----- -0.382 -0.533 0.492 -0.416 ----- RESID 68 (D): -1.120 -0.152 -0.079 -0.186 0.786 -0.226 RESID 69 (I): -1.547 -0.030 -0.743 -0.260 -0.690 0.741 RESID 70 (V): 0.688 -0.110 -0.340 0.311 -0.068 0.239 RESID 71 (E): -1.417 0.091 0.450 0.006 -0.600 0.313 RESID 72 (Y): -0.314 -0.033 -0.576 -0.228 -0.271 0.249 RESID 73 (A): -0.571 -0.204 -0.078 0.044 -0.079 0.901 RESID 74 (Q): -2.747 0.144 1.334 0.360 -0.346 0.378 RESID 75 (K): 3.714 0.006 0.016 0.438 -0.426 0.535 RESID 76 (E): -0.455 -0.099 -1.079 -0.097 0.660 -0.071 RESID 77 (G): 0.384 ----- 0.100 0.247 ----- 0.145 RESID 78 (L): -0.662 -0.176 -0.280 0.106 -1.300 -0.030 RESID 79 (R): -2.118 0.131 0.284 -0.286 -0.248 -0.511 RESID 80 (V): -2.383 0.590 -0.344 -1.946 1.257 -0.235 RESID 81 (L): -0.726 -0.155 -0.214 0.242 -1.114 -0.359 RESID 82 (V): -1.665 0.460 0.165 0.092 3.288 0.094 RESID 83 (I): -0.577 -0.034 -2.152 -0.524 1.975 0.933 RESID 84 (K): 1.849 -0.262 -1.387 -0.699 -1.588 0.012 RESID 85 (V): 1.960 0.507 0.893 -2.357 -0.838 0.220 RESID 86 (A): 2.326 -0.362 0.603 0.546 -0.732 0.499 RESID 87 (Q): 2.671 -0.260 1.334 1.073 -1.591 0.247 RESID 88 (D): ----- 0.012 ----- 0.550 1.121 ----- RESID 89 (Q): ----- -0.543 ----- 2.363 -3.344 ----- RESID 92 (L): 6.280 0.219 ----- -2.772 0.521 0.323 RESID 93 (E): ----- ----- ----- ----- 0.526 ----- RESID 94 (R): ----- -0.066 0.306 -0.540 -0.614 ----- RESID 95 (F): -1.970 0.041 ----- 0.901 -1.814 0.796 RESID 96 (Y): ----- -0.016 0.625 1.902 -0.632 ----- RESID 97 (E): 0.483 0.337 0.338 -0.551 -0.056 -0.267 RESID 98 (Q): 1.570 -0.022 -0.764 -0.374 -0.158 0.060 RESID 99 (L): -0.720 0.175 -0.004 -0.566 0.545 0.837 RESID 100 (K): 1.189 0.521 1.860 1.598 0.563 0.438 RESID 101 (K): 1.646 -0.003 -0.045 0.165 -0.426 0.264 RESID 102 (D): 2.556 0.068 0.271 -0.174 -1.359 0.124 RESID 103 (G): -1.615 ----- 0.790 0.548 ----- 0.204 RESID 104 (V): 2.487 -0.219 0.435 1.537 -2.359 -0.081 RESID 105 (D): -0.913 -0.014 -1.692 -0.910 -0.219 0.197 RESID 106 (V): 6.085 0.057 -1.022 -0.994 1.071 -0.463 RESID 107 (R): -0.081 0.075 -0.576 -0.830 -0.221 0.231 RESID 108 (V): 2.594 -0.200 -1.099 -0.093 -0.158 0.242 RESID 109 (T): 1.467 0.544 -3.515 -2.202 0.394 0.005 RESID 110 (D): 3.325 0.526 1.166 -2.080 1.550 -0.572 RESID 111 (N): 0.709 0.045 0.034 -0.575 0.322 0.568 RESID 112 (E): ----- -0.133 -0.363 -0.290 -0.126 ----- RESID 113 (D): 3.199 0.063 1.080 1.236 -0.124 0.117 RESID 114 (E): -0.477 -0.050 1.119 0.242 0.186 0.054 RESID 115 (A): -1.006 -0.292 -0.842 0.574 0.187 0.143 RESID 116 (K): -1.955 -0.236 -0.695 1.134 0.270 0.506 RESID 117 (K): 0.428 -0.065 0.006 -0.022 0.204 -0.217 RESID 118 (R): -2.149 0.036 0.200 -0.915 0.063 0.810 RESID 119 (L): 0.036 0.016 -1.143 -0.781 0.405 0.203 RESID 120 (K): -0.846 -0.097 -0.159 0.688 0.129 0.143 RESID 121 (E): ----- -0.041 -1.036 -0.229 0.118 ----- RESID 122 (L): 1.320 -0.010 -0.473 0.415 -0.490 -0.024 RESID 123 (L): -2.247 0.026 -0.532 -1.165 -0.126 -0.021 RESID 124 (E): 0.508 -0.010 0.576 -0.753 0.166 -0.108 RESID 125 (K): 1.097 -0.153 2.925 1.593 -0.645 0.400 RESID 126 (V): -1.353 0.420 0.708 0.433 1.444 0.438 RESID 127 (G): -4.153 ----- 0.704 -0.667 ----- -0.273 RESID 128 (S): 0.179 -0.246 0.449 0.977 -0.776 0.116 RESID 129 (L): -5.584 -0.008 0.788 -2.105 -0.406 -0.524 RESID 130 (E): 6.644 -0.173 0.708 1.151 0.169 0.352 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 112 Average Difference: 0.068 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 120 Average Difference: -0.010 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 120 Average Difference: 0.267 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 126 Average Difference: 0.106 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 121 Average Difference: 0.013 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 112 Average Difference: -0.175 +/- 0.407 ppm