For BMRB entry 18320: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.264 -0.461 RESID 2 (F): HA 5.594 5.594 5.206 0.388 RESID 2 (F): C 176.334 176.334 175.231 1.103 RESID 2 (F): CA 54.534 54.534 54.944 -0.410 RESID 2 (F): CB 42.569 42.569 42.580 -0.011 RESID 2 (F): H 9.028 9.028 8.381 0.647 RESID 3 (A): N 117.936 117.936 122.736 -4.800 RESID 3 (A): HA 4.203 4.203 4.372 -0.169 RESID 3 (A): C 179.467 179.467 179.015 0.452 RESID 3 (A): CA 53.158 53.158 52.474 0.684 RESID 3 (A): CB 21.790 21.790 19.612 2.178 RESID 3 (A): H 8.153 8.153 8.442 -0.289 RESID 4 (R): N 117.304 117.304 123.095 -5.791 RESID 4 (R): HA 4.126 4.126 4.205 -0.079 RESID 4 (R): C 172.291 172.291 177.788 -5.497 RESID 4 (R): CA 58.125 58.125 59.254 -1.129 RESID 4 (R): CB 31.551 31.551 29.849 1.702 RESID 4 (R): H 8.087 8.087 9.175 -1.088 RESID 5 (D): N 114.648 114.648 116.962 -2.314 RESID 5 (D): HA 4.624 4.624 4.716 -0.092 RESID 5 (D): C 176.340 176.340 176.676 -0.336 RESID 5 (D): CA 52.670 52.670 55.359 -2.689 RESID 5 (D): CB 39.353 39.353 40.482 -1.129 RESID 5 (D): H 8.575 8.575 8.714 -0.139 RESID 6 (T): N 119.375 119.375 117.812 1.563 RESID 6 (T): HA 3.892 3.892 4.353 -0.461 RESID 6 (T): C 173.480 173.480 174.109 -0.629 RESID 6 (T): CA 64.915 64.915 64.455 0.460 RESID 6 (T): CB 69.832 69.832 69.450 0.382 RESID 6 (T): H 7.839 7.839 7.599 0.240 RESID 7 (E): N 129.415 129.415 126.280 3.135 RESID 7 (E): HA 4.365 4.365 4.673 -0.308 RESID 7 (E): C 175.101 175.101 175.601 -0.500 RESID 7 (E): CA 56.940 56.940 56.357 0.583 RESID 7 (E): CB 30.968 30.968 30.866 0.102 RESID 7 (E): H 8.486 8.486 8.819 -0.333 RESID 8 (V): N 115.414 115.414 121.211 -5.797 RESID 8 (V): HA 4.591 4.591 4.526 0.065 RESID 8 (V): C 173.395 173.395 173.470 -0.075 RESID 8 (V): CA 60.165 60.165 61.050 -0.885 RESID 8 (V): CB 35.368 35.368 37.085 -1.717 RESID 8 (V): H 8.822 8.822 8.747 0.075 RESID 9 (Y): N 120.860 120.860 125.342 -4.482 RESID 9 (Y): HA 5.606 5.606 5.437 0.169 RESID 9 (Y): C 174.443 174.443 174.323 0.120 RESID 9 (Y): CA 56.104 56.104 56.241 -0.137 RESID 9 (Y): CB 41.601 41.601 41.876 -0.275 RESID 9 (Y): H 7.022 7.022 8.657 -1.635 RESID 10 (Y): N 123.826 123.826 122.288 1.538 RESID 10 (Y): HA 5.107 5.107 5.006 0.101 RESID 10 (Y): C 171.645 171.645 172.481 -0.836 RESID 10 (Y): CA 55.883 55.883 55.942 -0.059 RESID 10 (Y): CB 39.757 39.757 40.355 -0.598 RESID 10 (Y): H 8.238 8.238 8.306 -0.068 RESID 11 (E): N 117.049 117.049 118.377 -1.328 RESID 11 (E): HA 5.202 5.202 4.993 0.209 RESID 11 (E): C 175.621 175.621 174.805 0.816 RESID 11 (E): CA 53.583 53.583 55.046 -1.463 RESID 11 (E): CB 33.741 33.741 33.990 -0.249 RESID 11 (E): H 9.475 9.475 8.884 0.591 RESID 12 (N): N 124.309 124.309 121.096 3.213 RESID 12 (N): HA 5.083 5.083 5.383 -0.300 RESID 12 (N): C 178.865 178.865 174.383 4.482 RESID 12 (N): CA 54.681 54.681 53.166 1.515 RESID 12 (N): CB 42.562 42.562 42.392 0.170 RESID 12 (N): H 8.557 8.557 8.727 -0.170 RESID 13 (D): N 118.202 118.202 125.396 -7.194 RESID 13 (D): HA 4.196 4.196 4.416 -0.220 RESID 13 (D): CA 53.719 53.719 55.489 -1.770 RESID 13 (D): CB 40.520 40.520 40.002 0.518 RESID 13 (D): H 9.156 9.156 9.353 -0.197 RESID 14 (T): HA 4.447 4.447 3.829 0.618 RESID 14 (T): C 173.920 173.920 173.555 0.365 RESID 14 (T): CA 61.183 61.183 63.785 -2.602 RESID 14 (T): CB 70.379 70.379 68.191 2.188 RESID 15 (V): N 123.244 123.244 119.910 3.334 RESID 15 (V): HA 4.418 4.418 4.537 -0.119 RESID 15 (V): C 173.932 173.932 172.972 0.960 RESID 15 (V): CA 59.552 59.552 59.028 0.524 RESID 15 (V): CB 33.700 33.700 35.272 -1.572 RESID 15 (V): H 8.813 8.813 7.568 1.245 RESID 16 (P): HA 4.415 4.415 4.642 -0.227 RESID 16 (P): C 175.734 175.734 175.612 0.122 RESID 16 (P): CA 62.178 62.178 61.922 0.256 RESID 16 (P): CB 33.102 33.102 32.493 0.609 RESID 17 (H): N 118.014 118.014 118.999 -0.985 RESID 17 (H): HA 4.254 4.254 4.696 -0.442 RESID 17 (H): C 172.199 172.199 173.342 -1.143 RESID 17 (H): CA 54.860 54.860 54.721 0.139 RESID 17 (H): CB 31.029 31.029 32.844 -1.815 RESID 17 (H): H 8.403 8.403 8.579 -0.176 RESID 18 (M): N 120.500 120.500 124.218 -3.718 RESID 18 (M): HA 5.456 5.456 5.321 0.135 RESID 18 (M): C 174.777 174.777 174.337 0.440 RESID 18 (M): CA 55.153 55.153 55.115 0.038 RESID 18 (M): CB 34.844 34.844 34.518 0.326 RESID 18 (M): H 8.018 8.018 8.577 -0.559 RESID 19 (E): N 119.849 119.849 123.964 -4.115 RESID 19 (E): HA 4.818 4.818 4.787 0.031 RESID 19 (E): C 174.613 174.613 174.058 0.555 RESID 19 (E): CA 54.070 54.070 54.893 -0.823 RESID 19 (E): CB 31.905 31.905 32.396 -0.491 RESID 19 (E): H 8.171 8.171 8.855 -0.684 RESID 20 (S): N 115.550 115.550 113.866 1.684 RESID 20 (S): HA 4.633 4.633 4.769 -0.136 RESID 20 (S): C 176.247 176.247 175.822 0.425 RESID 20 (S): CA 58.311 58.311 59.164 -0.853 RESID 20 (S): CB 64.446 64.446 63.937 0.509 RESID 20 (S): H 8.758 8.758 8.990 -0.232 RESID 21 (I): N 121.052 121.052 125.735 -4.683 RESID 21 (I): HA 4.077 4.077 3.644 0.433 RESID 21 (I): C 175.552 175.552 176.531 -0.979 RESID 21 (I): CA 60.815 60.815 63.498 -2.683 RESID 21 (I): CB 38.198 38.198 37.892 0.306 RESID 21 (I): H 8.835 8.835 8.737 0.098 RESID 22 (E): N 120.365 120.365 118.699 1.666 RESID 22 (E): HA 3.592 3.592 3.970 -0.378 RESID 22 (E): C 178.128 178.128 178.902 -0.774 RESID 22 (E): CA 59.058 59.058 59.537 -0.479 RESID 22 (E): CB 29.760 29.760 28.818 0.942 RESID 22 (E): H 7.234 7.234 8.148 -0.914 RESID 23 (E): N 123.307 123.307 119.615 3.692 RESID 23 (E): HA 3.969 3.969 4.146 -0.177 RESID 23 (E): C 178.824 178.824 179.055 -0.231 RESID 23 (E): CA 59.207 59.207 58.680 0.527 RESID 23 (E): CB 29.233 29.233 29.709 -0.476 RESID 23 (E): H 7.569 7.569 7.922 -0.353 RESID 24 (M): N 122.370 122.370 119.548 2.822 RESID 24 (M): HA 3.897 3.897 4.351 -0.454 RESID 24 (M): C 177.832 177.832 177.829 0.003 RESID 24 (M): CA 60.181 60.181 57.876 2.305 RESID 24 (M): CB 32.355 32.355 31.989 0.366 RESID 24 (M): H 8.068 8.068 7.767 0.301 RESID 25 (Y): N 118.892 118.892 121.109 -2.217 RESID 25 (Y): HA 3.698 3.698 4.041 -0.343 RESID 25 (Y): C 176.770 176.770 177.602 -0.832 RESID 25 (Y): CA 62.577 62.577 61.486 1.091 RESID 25 (Y): CB 39.512 39.512 38.139 1.373 RESID 25 (Y): H 8.677 8.677 8.757 -0.080 RESID 26 (S): N 112.843 112.843 113.657 -0.814 RESID 26 (S): HA 4.006 4.006 4.137 -0.131 RESID 26 (S): C 177.237 177.237 176.849 0.388 RESID 26 (S): CA 61.683 61.683 61.101 0.582 RESID 26 (S): CB 62.995 62.995 62.713 0.282 RESID 26 (S): H 8.145 8.145 8.195 -0.050 RESID 27 (K): N 121.857 121.857 122.685 -0.828 RESID 27 (K): HA 3.806 3.806 3.936 -0.130 RESID 27 (K): C 179.315 179.315 178.777 0.538 RESID 27 (K): CA 59.341 59.341 59.352 -0.011 RESID 27 (K): CB 32.216 32.216 32.302 -0.086 RESID 27 (K): H 7.801 7.801 7.552 0.249 RESID 28 (Y): N 117.347 117.347 118.832 -1.485 RESID 28 (Y): HA 3.974 3.974 4.116 -0.142 RESID 28 (Y): C 178.072 178.072 177.855 0.217 RESID 28 (Y): CA 63.495 63.495 61.541 1.954 RESID 28 (Y): CB 37.825 37.825 38.241 -0.416 RESID 28 (Y): H 7.996 7.996 8.257 -0.261 RESID 29 (A): N 126.231 126.231 120.999 5.232 RESID 29 (A): HA 3.791 3.791 4.008 -0.217 RESID 29 (A): C 181.180 181.180 179.343 1.837 RESID 29 (A): CA 55.167 55.167 55.162 0.005 RESID 29 (A): CB 17.622 17.622 17.923 -0.301 RESID 29 (A): H 9.434 9.434 8.659 0.775 RESID 30 (S): N 111.894 111.894 112.827 -0.933 RESID 30 (S): HA 4.062 4.062 4.266 -0.204 RESID 30 (S): C 174.893 174.893 176.290 -1.397 RESID 30 (S): CA 61.078 61.078 60.659 0.419 RESID 30 (S): CB 62.944 62.944 63.156 -0.212 RESID 30 (S): H 7.204 7.204 7.585 -0.381 RESID 31 (M): N 118.043 118.043 119.805 -1.762 RESID 31 (M): HA 4.210 4.210 4.225 -0.015 RESID 31 (M): C 176.955 176.955 177.762 -0.807 RESID 31 (M): CA 58.001 58.001 58.320 -0.319 RESID 31 (M): CB 35.017 35.017 33.511 1.506 RESID 31 (M): H 6.932 6.932 7.849 -0.917 RESID 32 (N): N 115.159 115.159 114.217 0.942 RESID 32 (N): HA 4.787 4.787 4.908 -0.121 RESID 32 (N): C 176.257 176.257 175.248 1.009 RESID 32 (N): CA 53.266 53.266 52.760 0.506 RESID 32 (N): CB 39.912 39.912 40.276 -0.364 RESID 32 (N): H 8.651 8.651 8.212 0.439 RESID 33 (G): N 110.477 110.477 108.724 1.753 RESID 33 (G): C 169.958 169.958 172.685 -2.727 RESID 33 (G): CA 44.388 44.388 44.747 -0.359 RESID 33 (G): H 7.592 7.592 7.289 0.303 RESID 34 (E): N 113.563 113.563 120.930 -7.367 RESID 34 (E): HA 5.028 5.028 4.937 0.091 RESID 34 (E): C 175.936 175.936 175.955 -0.019 RESID 34 (E): CA 54.112 54.112 55.824 -1.712 RESID 34 (E): CB 34.125 34.125 31.277 2.848 RESID 34 (E): H 7.595 7.595 8.524 -0.929 RESID 35 (L): N 125.347 125.347 126.632 -1.285 RESID 35 (L): HA 5.102 5.102 4.857 0.245 RESID 35 (L): C 174.253 174.253 174.667 -0.414 RESID 35 (L): CA 52.102 52.102 51.790 0.312 RESID 35 (L): CB 43.977 43.977 43.078 0.899 RESID 35 (L): H 9.367 9.367 9.196 0.171 RESID 36 (P): HA 4.371 4.371 3.457 0.914 RESID 36 (P): C 176.558 176.558 175.521 1.037 RESID 36 (P): CA 63.039 63.039 62.430 0.609 RESID 36 (P): CB 31.452 31.452 32.154 -0.702 RESID 37 (F): N 126.409 126.409 120.647 5.762 RESID 37 (F): HA 4.288 4.288 4.622 -0.334 RESID 37 (F): C 173.457 173.457 174.701 -1.244 RESID 37 (F): CA 57.970 57.970 56.143 1.827 RESID 37 (F): CB 43.043 43.043 42.391 0.652 RESID 37 (F): H 8.238 8.238 7.818 0.420 RESID 38 (D): N 127.811 127.811 120.310 7.501 RESID 38 (D): HA 3.798 3.798 4.229 -0.431 RESID 38 (D): C 175.643 175.643 176.422 -0.779 RESID 38 (D): CA 56.400 56.400 56.227 0.173 RESID 38 (D): CB 39.306 39.306 40.538 -1.232 RESID 38 (D): H 8.458 8.458 7.345 1.113 RESID 39 (N): N 121.911 121.911 115.890 6.021 RESID 39 (N): HA 4.937 4.937 4.899 0.038 RESID 39 (N): C 174.420 174.420 175.057 -0.637 RESID 39 (N): CA 53.242 53.242 53.413 -0.171 RESID 39 (N): CB 39.184 39.184 40.200 -1.016 RESID 39 (N): H 7.967 7.967 8.758 -0.791 RESID 40 (G): N 110.954 110.954 105.861 5.093 RESID 40 (G): C 172.869 172.869 172.047 0.822 RESID 40 (G): CA 45.774 45.774 45.925 -0.151 RESID 40 (G): H 8.536 8.536 7.902 0.634 RESID 41 (Y): N 126.116 126.116 119.900 6.216 RESID 41 (Y): HA 5.242 5.242 5.415 -0.173 RESID 41 (Y): C 172.543 172.543 173.651 -1.108 RESID 41 (Y): CA 57.343 57.343 57.063 0.280 RESID 41 (Y): CB 44.523 44.523 43.899 0.624 RESID 41 (Y): H 8.745 8.745 8.490 0.255 RESID 42 (A): N 120.696 120.696 121.327 -0.631 RESID 42 (A): HA 5.957 5.957 5.398 0.559 RESID 42 (A): C 176.157 176.157 174.903 1.254 RESID 42 (A): CA 50.071 50.071 50.438 -0.367 RESID 42 (A): CB 24.628 24.628 23.236 1.392 RESID 42 (A): H 9.509 9.509 9.431 0.078 RESID 43 (V): N 120.797 120.797 122.046 -1.249 RESID 43 (V): HA 4.808 4.808 5.001 -0.193 RESID 43 (V): C 174.184 174.184 174.015 0.169 RESID 43 (V): CA 57.765 57.765 57.996 -0.231 RESID 43 (V): CB 35.832 35.832 34.808 1.024 RESID 43 (V): H 9.009 9.009 8.895 0.114 RESID 44 (P): HA 4.293 4.293 4.580 -0.287 RESID 44 (P): C 175.112 175.112 175.755 -0.643 RESID 44 (P): CA 62.372 62.372 62.584 -0.212 RESID 44 (P): CB 32.388 32.388 32.245 0.143 RESID 45 (L): N 117.422 117.422 124.827 -7.405 RESID 45 (L): HA 4.105 4.105 4.507 -0.402 RESID 45 (L): C 175.115 175.115 176.256 -1.141 RESID 45 (L): CA 53.075 53.075 53.596 -0.521 RESID 45 (L): CB 44.323 44.323 43.779 0.544 RESID 45 (L): H 7.239 7.239 7.876 -0.637 RESID 46 (D): N 120.030 120.030 119.427 0.603 RESID 46 (D): HA 4.648 4.648 4.736 -0.088 RESID 46 (D): C 175.048 175.048 175.229 -0.181 RESID 46 (D): CA 53.397 53.397 53.860 -0.463 RESID 46 (D): CB 43.053 43.053 42.320 0.733 RESID 46 (D): H 7.998 7.998 8.418 -0.420 RESID 47 (N): N 120.126 120.126 120.994 -0.868 RESID 47 (N): HA 4.027 4.027 4.410 -0.383 RESID 47 (N): C 172.880 172.880 173.902 -1.022 RESID 47 (N): CA 54.059 54.059 54.372 -0.313 RESID 47 (N): CB 38.245 38.245 37.904 0.341 RESID 47 (N): H 8.182 8.182 8.673 -0.491 RESID 48 (V): N 118.757 118.757 117.827 0.930 RESID 48 (V): HA 4.513 4.513 4.870 -0.357 RESID 48 (V): C 174.644 174.644 174.816 -0.172 RESID 48 (V): CA 62.134 62.134 61.650 0.484 RESID 48 (V): CB 32.769 32.769 31.999 0.770 RESID 48 (V): H 7.875 7.875 7.828 0.047 RESID 49 (F): N 125.701 125.701 127.229 -1.528 RESID 49 (F): HA 5.141 5.141 5.552 -0.411 RESID 49 (F): C 174.588 174.588 174.879 -0.291 RESID 49 (F): CA 56.307 56.307 56.299 0.008 RESID 49 (F): CB 42.885 42.885 43.041 -0.156 RESID 49 (F): H 9.091 9.091 9.329 -0.238 RESID 50 (V): N 111.497 111.497 114.716 -3.219 RESID 50 (V): HA 4.792 4.792 4.868 -0.076 RESID 50 (V): C 175.105 175.105 174.110 0.995 RESID 50 (V): CA 58.748 58.748 59.912 -1.164 RESID 50 (V): CB 34.786 34.786 35.919 -1.133 RESID 50 (V): H 8.945 8.945 9.161 -0.216 RESID 51 (Y): N 118.900 118.900 124.862 -5.962 RESID 51 (Y): HA 5.153 5.153 5.107 0.046 RESID 51 (Y): C 174.963 174.963 174.306 0.657 RESID 51 (Y): CA 58.434 58.434 57.328 1.106 RESID 51 (Y): CB 40.458 40.458 38.631 1.827 RESID 51 (Y): H 9.307 9.307 9.135 0.172 RESID 52 (T): N 115.444 115.444 122.057 -6.613 RESID 52 (T): HA 4.646 4.646 4.547 0.099 RESID 52 (T): C 170.084 170.084 172.314 -2.230 RESID 52 (T): CA 59.514 59.514 59.548 -0.034 RESID 52 (T): CB 70.842 70.842 71.213 -0.371 RESID 52 (T): H 9.094 9.094 9.192 -0.098 RESID 53 (L): N 128.005 128.005 126.402 1.603 RESID 53 (L): HA 4.849 4.849 5.113 -0.264 RESID 53 (L): C 175.438 175.438 175.428 0.010 RESID 53 (L): CA 53.344 53.344 53.770 -0.426 RESID 53 (L): CB 45.361 45.361 45.412 -0.051 RESID 53 (L): H 8.769 8.769 8.351 0.418 RESID 54 (D): N 127.245 127.245 126.466 0.779 RESID 54 (D): HA 4.803 4.803 4.765 0.038 RESID 54 (D): C 176.380 176.380 176.849 -0.469 RESID 54 (D): CA 52.635 52.635 53.829 -1.194 RESID 54 (D): CB 41.425 41.425 41.461 -0.036 RESID 54 (D): H 8.862 8.862 8.871 -0.009 RESID 55 (I): N 123.723 123.723 124.642 -0.919 RESID 55 (I): HA 3.550 3.550 3.890 -0.340 RESID 55 (I): C 176.745 176.745 176.656 0.089 RESID 55 (I): CA 64.418 64.418 61.996 2.422 RESID 55 (I): CB 37.910 37.910 37.130 0.780 RESID 55 (I): H 8.411 8.411 8.492 -0.081 RESID 56 (A): N 122.180 122.180 121.474 0.706 RESID 56 (A): HA 4.197 4.197 4.284 -0.087 RESID 56 (A): C 178.897 178.897 178.810 0.087 RESID 56 (A): CA 54.531 54.531 54.167 0.364 RESID 56 (A): CB 18.680 18.680 19.128 -0.448 RESID 56 (A): H 8.176 8.176 8.214 -0.038 RESID 57 (S): N 109.857 109.857 111.317 -1.460 RESID 57 (S): HA 4.494 4.494 4.623 -0.129 RESID 57 (S): C 176.008 176.008 174.616 1.392 RESID 57 (S): CA 58.195 58.195 57.809 0.386 RESID 57 (S): CB 65.489 65.489 64.747 0.742 RESID 57 (S): H 7.524 7.524 8.277 -0.753 RESID 58 (G): N 113.073 113.073 110.476 2.597 RESID 58 (G): C 173.226 173.226 174.379 -1.153 RESID 58 (G): CA 45.959 45.959 45.744 0.215 RESID 58 (G): H 8.529 8.529 8.330 0.199 RESID 59 (E): N 119.049 119.049 119.203 -0.154 RESID 59 (E): HA 4.358 4.358 4.461 -0.103 RESID 59 (E): C 175.149 175.149 175.688 -0.539 RESID 59 (E): CA 56.564 56.564 55.031 1.534 RESID 59 (E): CB 32.141 32.141 31.677 0.464 RESID 59 (E): H 7.716 7.716 7.702 0.014 RESID 60 (I): N 123.022 123.022 123.796 -0.774 RESID 60 (I): HA 5.020 5.020 4.452 0.568 RESID 60 (I): C 175.430 175.430 176.017 -0.587 RESID 60 (I): CA 59.819 59.819 61.306 -1.486 RESID 60 (I): CB 38.821 38.821 38.282 0.539 RESID 60 (I): H 8.270 8.270 8.552 -0.282 RESID 61 (K): N 123.337 123.337 126.925 -3.588 RESID 61 (K): HA 4.784 4.784 4.899 -0.115 RESID 61 (K): C 173.959 173.959 174.053 -0.094 RESID 61 (K): CA 54.059 54.059 54.627 -0.568 RESID 61 (K): CB 35.950 35.950 35.887 0.063 RESID 61 (K): H 8.608 8.608 9.099 -0.491 RESID 62 (K): N 120.975 120.975 121.634 -0.659 RESID 62 (K): HA 5.009 5.009 5.319 -0.310 RESID 62 (K): C 176.663 176.663 176.028 0.635 RESID 62 (K): CA 55.296 55.296 55.280 0.016 RESID 62 (K): CB 34.274 34.274 34.869 -0.595 RESID 62 (K): H 8.377 8.377 8.522 -0.145 RESID 63 (T): N 119.210 119.210 119.849 -0.639 RESID 63 (T): HA 4.789 4.789 4.876 -0.087 RESID 63 (T): C 171.618 171.618 172.795 -1.177 RESID 63 (T): CA 60.560 60.560 60.104 0.456 RESID 63 (T): CB 70.354 70.354 71.780 -1.426 RESID 63 (T): H 9.161 9.161 9.291 -0.130 RESID 64 (R): N 123.382 123.382 125.203 -1.821 RESID 64 (R): HA 4.334 4.334 4.293 0.041 RESID 64 (R): C 176.315 176.315 175.224 1.091 RESID 64 (R): CA 56.264 56.264 55.318 0.946 RESID 64 (R): CB 31.797 31.797 30.331 1.466 RESID 64 (R): H 7.681 7.681 8.510 -0.829 RESID 65 (A): N 123.625 123.625 125.686 -2.061 RESID 65 (A): HA 4.729 4.729 4.763 -0.034 RESID 65 (A): C 176.171 176.171 176.633 -0.462 RESID 65 (A): CA 50.258 50.258 50.069 0.189 RESID 65 (A): CB 20.725 20.725 20.756 -0.031 RESID 65 (A): H 7.712 7.712 8.209 -0.497 RESID 66 (S): N 114.972 114.972 118.256 -3.284 RESID 66 (S): HA 4.431 4.431 4.228 0.203 RESID 66 (S): C 174.716 174.716 174.209 0.507 RESID 66 (S): CA 59.415 59.415 59.621 -0.206 RESID 66 (S): CB 64.509 64.509 64.143 0.366 RESID 66 (S): H 8.722 8.722 8.503 0.219 RESID 67 (Y): N 114.592 114.592 114.233 0.359 RESID 67 (Y): HA 5.009 5.009 5.145 -0.136 RESID 67 (Y): C 172.925 172.925 173.856 -0.931 RESID 67 (Y): CA 56.689 56.689 55.799 0.890 RESID 67 (Y): CB 41.056 41.056 40.078 0.978 RESID 67 (Y): H 6.904 6.904 6.820 0.084 RESID 68 (I): N 118.500 118.500 118.315 0.185 RESID 68 (I): HA 5.028 5.028 4.522 0.506 RESID 68 (I): C 173.774 173.774 175.330 -1.556 RESID 68 (I): CA 59.757 59.757 60.840 -1.083 RESID 68 (I): CB 40.456 40.456 39.010 1.446 RESID 68 (I): H 8.740 8.740 8.753 -0.013 RESID 69 (Y): N 128.743 128.743 126.120 2.623 RESID 69 (Y): HA 5.947 5.947 5.564 0.383 RESID 69 (Y): C 173.785 173.785 173.382 0.403 RESID 69 (Y): CA 55.555 55.555 56.847 -1.292 RESID 69 (Y): CB 43.769 43.769 43.138 0.631 RESID 69 (Y): H 9.214 9.214 9.102 0.112 RESID 70 (R): N 122.730 122.730 123.236 -0.506 RESID 70 (R): HA 5.215 5.215 5.500 -0.285 RESID 70 (R): C 172.672 172.672 173.710 -1.038 RESID 70 (R): CA 53.893 53.893 54.313 -0.420 RESID 70 (R): CB 34.568 34.568 35.009 -0.441 RESID 70 (R): H 8.670 8.670 8.697 -0.027 RESID 71 (E): N 115.712 115.712 118.892 -3.180 RESID 71 (E): HA 4.787 4.787 4.995 -0.208 RESID 71 (E): C 173.914 173.914 174.246 -0.332 RESID 71 (E): CA 54.946 54.946 55.068 -0.122 RESID 71 (E): CB 33.208 33.208 33.643 -0.435 RESID 71 (E): H 8.130 8.130 9.156 -1.026 RESID 72 (K): N 125.480 125.480 120.824 4.656 RESID 72 (K): HA 4.271 4.271 4.561 -0.290 RESID 72 (K): C 176.524 176.524 175.827 0.697 RESID 72 (K): CA 56.247 56.247 54.934 1.312 RESID 72 (K): CB 32.695 32.695 33.545 -0.850 RESID 72 (K): H 8.631 8.631 8.526 0.105 RESID 73 (V): N 118.481 118.481 119.728 -1.247 RESID 73 (V): HA 4.605 4.605 4.626 -0.021 RESID 73 (V): C 174.990 174.990 175.349 -0.359 RESID 73 (V): CA 59.921 59.921 60.011 -0.090 RESID 73 (V): CB 36.292 36.292 35.351 0.941 RESID 73 (V): H 8.097 8.097 8.143 -0.046 RESID 74 (E): N 120.820 120.820 121.507 -0.687 RESID 74 (E): HA 4.208 4.208 4.402 -0.194 RESID 74 (E): C 177.494 177.494 176.556 0.938 RESID 74 (E): CA 59.862 59.862 57.361 2.501 RESID 74 (E): CB 31.060 31.060 30.108 0.952 RESID 74 (E): H 8.321 8.321 8.661 -0.340 RESID 75 (K): N 117.911 117.911 119.772 -1.861 RESID 75 (K): HA 5.233 5.233 5.051 0.182 RESID 75 (K): C 175.100 175.100 175.167 -0.067 RESID 75 (K): CA 55.133 55.133 55.219 -0.086 RESID 75 (K): CB 36.248 36.248 34.301 1.947 RESID 75 (K): H 7.897 7.897 7.607 0.290 RESID 76 (L): N 116.247 116.247 124.334 -8.087 RESID 76 (L): HA 4.502 4.502 4.672 -0.170 RESID 76 (L): C 174.565 174.565 174.415 0.150 RESID 76 (L): CA 52.510 52.510 53.687 -1.177 RESID 76 (L): CB 45.587 45.587 47.370 -1.783 RESID 76 (L): H 8.211 8.211 8.705 -0.494 RESID 77 (I): N 119.377 119.377 121.477 -2.100 RESID 77 (I): HA 4.515 4.515 4.782 -0.267 RESID 77 (I): C 174.611 174.611 174.375 0.236 RESID 77 (I): CA 59.306 59.306 60.093 -0.786 RESID 77 (I): CB 37.990 37.990 39.974 -1.984 RESID 77 (I): H 9.119 9.119 9.006 0.113 RESID 78 (E): N 126.373 126.373 127.911 -1.538 RESID 78 (E): HA 4.984 4.984 5.018 -0.034 RESID 78 (E): C 175.253 175.253 175.148 0.105 RESID 78 (E): CA 54.562 54.562 54.729 -0.167 RESID 78 (E): CB 32.412 32.412 32.283 0.129 RESID 78 (E): H 9.290 9.290 9.040 0.250 RESID 79 (I): N 131.308 131.308 128.264 3.044 RESID 79 (I): HA 4.494 4.494 4.690 -0.196 RESID 79 (I): C 174.702 174.702 174.626 0.076 RESID 79 (I): CA 60.736 60.736 60.176 0.560 RESID 79 (I): CB 39.745 39.745 39.483 0.262 RESID 79 (I): H 9.425 9.425 9.061 0.364 RESID 80 (K): N 127.244 127.244 127.527 -0.283 RESID 80 (K): HA 4.706 4.706 4.933 -0.227 RESID 80 (K): C 175.915 175.915 175.579 0.336 RESID 80 (K): CA 55.745 55.745 55.437 0.308 RESID 80 (K): CB 33.514 33.514 34.841 -1.327 RESID 80 (K): H 8.694 8.694 8.868 -0.174 RESID 81 (L): N 122.828 122.828 123.466 -0.638 RESID 81 (L): HA 5.339 5.339 5.092 0.247 RESID 81 (L): C 180.194 180.194 178.227 1.967 RESID 81 (L): CA 53.341 53.341 53.382 -0.041 RESID 81 (L): CB 43.783 43.783 44.822 -1.039 RESID 81 (L): H 8.525 8.525 9.040 -0.515 RESID 82 (S): N 120.136 120.136 118.064 2.072 RESID 82 (S): HA 4.136 4.136 4.264 -0.128 RESID 82 (S): C 174.725 174.725 175.784 -1.059 RESID 82 (S): CA 61.236 61.236 60.897 0.339 RESID 82 (S): CB 62.671 62.671 63.133 -0.462 RESID 82 (S): H 9.685 9.685 8.878 0.807 RESID 83 (S): N 113.367 113.367 115.059 -1.692 RESID 83 (S): HA 4.285 4.285 4.443 -0.158 RESID 83 (S): C 175.532 175.532 175.647 -0.115 RESID 83 (S): CA 57.503 57.503 58.782 -1.279 RESID 83 (S): CB 63.300 63.300 63.714 -0.414 RESID 83 (S): H 7.569 7.569 8.312 -0.743 RESID 84 (G): N 109.143 109.143 109.618 -0.475 RESID 84 (G): C 173.852 173.852 173.923 -0.071 RESID 84 (G): CA 44.914 44.914 44.951 -0.037 RESID 84 (G): H 8.071 8.071 7.773 0.298 RESID 85 (Y): N 119.419 119.419 122.554 -3.135 RESID 85 (Y): HA 4.666 4.666 4.659 0.007 RESID 85 (Y): C 173.825 173.825 173.905 -0.080 RESID 85 (Y): CA 57.055 57.055 57.386 -0.331 RESID 85 (Y): CB 39.769 39.769 40.349 -0.580 RESID 85 (Y): H 6.740 6.740 7.756 -1.016 RESID 86 (S): N 115.074 115.074 117.778 -2.704 RESID 86 (S): HA 5.298 5.298 5.125 0.173 RESID 86 (S): C 172.621 172.621 172.615 0.006 RESID 86 (S): CA 56.852 56.852 56.303 0.549 RESID 86 (S): CB 65.893 65.893 65.926 -0.033 RESID 86 (S): H 8.166 8.166 7.402 0.764 RESID 87 (L): N 124.037 124.037 125.016 -0.979 RESID 87 (L): HA 4.546 4.546 4.675 -0.129 RESID 87 (L): C 172.624 172.624 175.125 -2.501 RESID 87 (L): CA 54.054 54.054 54.104 -0.050 RESID 87 (L): CB 45.297 45.297 43.998 1.299 RESID 87 (L): H 8.874 8.874 9.029 -0.155 RESID 88 (K): N 126.211 126.211 128.784 -2.573 RESID 88 (K): HA 5.377 5.377 5.184 0.193 RESID 88 (K): C 175.184 175.184 175.069 0.115 RESID 88 (K): CA 55.626 55.626 55.417 0.208 RESID 88 (K): CB 33.740 33.740 33.065 0.676 RESID 88 (K): H 8.681 8.681 8.815 -0.134 RESID 89 (V): N 113.995 113.995 120.383 -6.388 RESID 89 (V): HA 5.316 5.316 5.000 0.316 RESID 89 (V): C 174.931 174.931 174.986 -0.055 RESID 89 (V): CA 57.727 57.727 59.086 -1.359 RESID 89 (V): CB 37.167 37.167 35.537 1.630 RESID 89 (V): H 8.614 8.614 9.029 -0.415 RESID 90 (T): N 110.896 110.896 114.359 -3.463 RESID 90 (T): HA 4.356 4.356 4.632 -0.276 RESID 90 (T): C 173.950 173.950 175.118 -1.168 RESID 90 (T): CA 60.794 60.794 60.405 0.389 RESID 90 (T): CB 67.685 67.685 68.039 -0.354 RESID 90 (T): H 8.329 8.329 8.277 0.052 RESID 91 (P): HA 4.148 4.148 4.279 -0.131 RESID 91 (P): C 176.265 176.265 178.451 -2.186 RESID 91 (P): CA 66.409 66.409 65.196 1.213 RESID 91 (P): CB 32.068 32.068 31.503 0.565 RESID 92 (S): N 106.310 106.310 112.623 -6.313 RESID 92 (S): HA 4.469 4.469 4.240 0.229 RESID 92 (S): C 173.883 173.883 174.906 -1.023 RESID 92 (S): CA 57.301 57.301 59.372 -2.071 RESID 92 (S): CB 63.470 63.470 62.928 0.542 RESID 92 (S): H 7.636 7.636 8.249 -0.613 RESID 93 (H): N 127.779 127.779 123.934 3.845 RESID 93 (H): HA 4.383 4.383 4.618 -0.235 RESID 93 (H): C 173.836 173.836 173.257 0.579 RESID 93 (H): CA 55.722 55.722 54.748 0.974 RESID 93 (H): CB 33.069 33.069 30.300 2.769 RESID 93 (H): H 8.035 8.035 7.649 0.386 RESID 94 (P): HA 4.266 4.266 4.398 -0.132 RESID 94 (P): C 175.370 175.370 175.127 0.243 RESID 94 (P): CA 62.587 62.587 62.753 -0.166 RESID 94 (P): CB 32.600 32.600 31.828 0.772 RESID 95 (V): N 127.151 127.151 124.058 3.093 RESID 95 (V): HA 4.364 4.364 4.353 0.011 RESID 95 (V): C 174.196 174.196 175.683 -1.487 RESID 95 (V): CA 61.493 61.493 61.174 0.319 RESID 95 (V): CB 34.238 34.238 34.186 0.052 RESID 95 (V): H 9.618 9.618 8.841 0.777 RESID 96 (L): N 130.214 130.214 128.195 2.019 RESID 96 (L): HA 3.929 3.929 4.441 -0.512 RESID 96 (L): C 174.013 174.013 175.012 -0.999 RESID 96 (L): CA 54.977 54.977 54.522 0.455 RESID 96 (L): CB 40.168 40.168 41.586 -1.418 RESID 96 (L): H 8.563 8.563 8.123 0.440 RESID 97 (L): N 128.193 128.193 127.786 0.407 RESID 97 (L): HA 5.549 5.549 5.364 0.185 RESID 97 (L): C 176.507 176.507 175.218 1.289 RESID 97 (L): CA 52.530 52.530 53.634 -1.104 RESID 97 (L): CB 45.894 45.894 45.764 0.130 RESID 97 (L): H 8.817 8.817 9.154 -0.337 RESID 98 (F): N 118.850 118.850 122.185 -3.335 RESID 98 (F): HA 4.825 4.825 5.201 -0.376 RESID 98 (F): C 175.879 175.879 174.266 1.613 RESID 98 (F): CA 56.573 56.573 56.384 0.189 RESID 98 (F): CB 39.816 39.816 41.214 -1.398 RESID 98 (F): H 8.029 8.029 8.465 -0.436 RESID 99 (R): N 131.780 131.780 127.300 4.480 RESID 99 (R): HA 4.349 4.349 4.327 0.022 RESID 99 (R): C 173.886 173.886 174.406 -0.520 RESID 99 (R): CA 55.670 55.670 55.551 0.119 RESID 99 (R): CB 31.427 31.427 31.287 0.140 RESID 99 (R): H 8.293 8.293 7.679 0.614 RESID 100 (D): N 122.005 122.005 117.288 4.717 RESID 100 (D): HA 4.140 4.140 4.054 0.086 RESID 100 (D): C 174.790 174.790 175.182 -0.392 RESID 100 (D): CA 54.491 54.491 55.153 -0.662 RESID 100 (D): CB 39.085 39.085 40.824 -1.738 RESID 100 (D): H 8.079 8.079 8.070 0.009 RESID 101 (G): N 104.639 104.639 103.619 1.020 RESID 101 (G): C 172.482 172.482 172.299 0.183 RESID 101 (G): CA 43.322 43.322 44.090 -0.768 RESID 101 (G): H 5.574 5.574 6.796 -1.222 RESID 102 (L): N 120.747 120.747 121.809 -1.062 RESID 102 (L): HA 4.612 4.612 4.640 -0.028 RESID 102 (L): C 177.127 177.127 176.551 0.576 RESID 102 (L): CA 55.166 55.166 55.172 -0.006 RESID 102 (L): CB 41.706 41.706 41.230 0.476 RESID 102 (L): H 8.180 8.180 8.719 -0.539 RESID 103 (Q): N 122.509 122.509 121.696 0.813 RESID 103 (Q): HA 4.365 4.365 4.601 -0.236 RESID 103 (Q): C 173.389 173.389 174.034 -0.645 RESID 103 (Q): CA 54.601 54.601 53.551 1.050 RESID 103 (Q): CB 33.163 33.163 31.748 1.415 RESID 103 (Q): H 8.769 8.769 8.380 0.389 RESID 104 (W): N 123.852 123.852 124.946 -1.094 RESID 104 (W): HA 5.022 5.022 5.113 -0.091 RESID 104 (W): C 176.621 176.621 176.337 0.284 RESID 104 (W): CA 55.603 55.603 56.324 -0.721 RESID 104 (W): CB 29.791 29.791 30.165 -0.374 RESID 104 (W): H 8.424 8.424 8.602 -0.178 RESID 105 (V): N 128.055 128.055 124.927 3.128 RESID 105 (V): HA 4.619 4.619 4.594 0.025 RESID 105 (V): C 173.117 173.117 174.322 -1.205 RESID 105 (V): CA 59.144 59.144 58.620 0.524 RESID 105 (V): CB 36.577 36.577 35.054 1.523 RESID 105 (V): H 9.514 9.514 9.056 0.458 RESID 106 (P): HA 4.073 4.073 4.487 -0.414 RESID 106 (P): C 177.975 177.975 177.730 0.245 RESID 106 (P): CA 63.186 63.186 62.588 0.598 RESID 106 (P): CB 32.288 32.288 32.005 0.283 RESID 107 (A): N 126.217 126.217 126.782 -0.565 RESID 107 (A): HA 3.912 3.912 3.936 -0.024 RESID 107 (A): C 178.663 178.663 177.955 0.708 RESID 107 (A): CA 55.744 55.744 54.597 1.147 RESID 107 (A): CB 19.902 19.902 18.574 1.328 RESID 107 (A): H 8.580 8.580 8.329 0.251 RESID 108 (A): N 114.533 114.533 118.809 -4.276 RESID 108 (A): HA 3.943 3.943 4.136 -0.193 RESID 108 (A): C 178.282 178.282 179.028 -0.746 RESID 108 (A): CA 54.047 54.047 53.876 0.171 RESID 108 (A): CB 19.190 19.190 19.224 -0.034 RESID 108 (A): H 8.445 8.445 7.539 0.906 RESID 109 (E): N 115.391 115.391 115.965 -0.574 RESID 109 (E): HA 4.238 4.238 4.435 -0.197 RESID 109 (E): C 176.332 176.332 176.845 -0.513 RESID 109 (E): CA 55.541 55.541 55.682 -0.141 RESID 109 (E): CB 30.400 30.400 30.990 -0.590 RESID 109 (E): H 8.442 8.442 8.148 0.294 RESID 110 (V): N 123.841 123.841 120.743 3.098 RESID 110 (V): HA 3.702 3.702 3.845 -0.143 RESID 110 (V): C 174.370 174.370 174.915 -0.545 RESID 110 (V): CA 63.731 63.731 63.497 0.234 RESID 110 (V): CB 31.337 31.337 32.211 -0.874 RESID 110 (V): H 7.415 7.415 7.473 -0.058 RESID 111 (K): N 127.429 127.429 123.487 3.942 RESID 111 (K): HA 4.859 4.859 4.743 0.116 RESID 111 (K): C 173.545 173.545 174.259 -0.714 RESID 111 (K): CA 52.966 52.966 52.352 0.614 RESID 111 (K): CB 33.950 33.950 32.677 1.273 RESID 111 (K): H 9.357 9.357 7.979 1.378 RESID 112 (P): HA 3.947 3.947 4.370 -0.423 RESID 112 (P): C 177.352 177.352 177.733 -0.381 RESID 112 (P): CA 63.794 63.794 64.140 -0.346 RESID 112 (P): CB 30.987 30.987 31.517 -0.530 RESID 113 (G): N 114.201 114.201 113.358 0.843 RESID 113 (G): C 175.631 175.631 174.717 0.914 RESID 113 (G): CA 45.040 45.040 44.791 0.249 RESID 113 (G): H 8.959 8.959 8.364 0.595 RESID 114 (D): N 120.196 120.196 121.840 -1.644 RESID 114 (D): HA 4.793 4.793 4.658 0.135 RESID 114 (D): C 174.294 174.294 175.631 -1.337 RESID 114 (D): CA 55.690 55.690 55.436 0.254 RESID 114 (D): CB 42.859 42.859 42.032 0.827 RESID 114 (D): H 7.969 7.969 7.574 0.395 RESID 115 (V): N 118.255 118.255 121.261 -3.006 RESID 115 (V): HA 4.633 4.633 4.609 0.024 RESID 115 (V): C 174.847 174.847 176.080 -1.233 RESID 115 (V): CA 61.329 61.329 62.922 -1.593 RESID 115 (V): CB 34.050 34.050 32.105 1.945 RESID 115 (V): H 9.226 9.226 8.693 0.533 RESID 116 (V): N 126.711 126.711 128.626 -1.915 RESID 116 (V): HA 4.610 4.610 4.596 0.014 RESID 116 (V): C 175.688 175.688 175.826 -0.138 RESID 116 (V): CA 60.962 60.962 61.420 -0.458 RESID 116 (V): CB 33.333 33.333 32.822 0.511 RESID 116 (V): H 8.953 8.953 9.212 -0.259 RESID 117 (V): N 127.277 127.277 125.358 1.919 RESID 117 (V): HA 4.421 4.421 4.249 0.172 RESID 117 (V): C 175.254 175.254 175.190 0.064 RESID 117 (V): CA 62.522 62.522 62.556 -0.034 RESID 117 (V): CB 32.997 32.997 32.111 0.886 RESID 117 (V): H 8.095 8.095 8.856 -0.761 RESID 118 (G): N 114.178 114.178 113.810 0.368 RESID 118 (G): C 172.131 172.131 172.000 0.131 RESID 118 (G): CA 43.859 43.859 45.472 -1.613 RESID 118 (G): H 8.672 8.672 8.249 0.423 RESID 119 (V): N 115.050 115.050 119.644 -4.594 RESID 119 (V): HA 4.710 4.710 4.444 0.266 RESID 119 (V): C 176.094 176.094 174.191 1.903 RESID 119 (V): CA 59.556 59.556 59.301 0.255 RESID 119 (V): CB 33.825 33.825 35.372 -1.547 RESID 119 (V): H 8.878 8.878 7.629 1.249 RESID 120 (R): N 122.088 122.088 123.414 -1.326 RESID 120 (R): HA 4.083 4.083 4.234 -0.151 RESID 120 (R): CA 57.109 57.109 57.021 0.088 RESID 120 (R): CB 30.333 30.333 29.542 0.791 RESID 120 (R): H 8.074 8.074 8.806 -0.732 RESID 122 (E): HA 3.847 3.847 4.117 -0.270 RESID 122 (E): C 177.588 177.588 178.467 -0.879 RESID 122 (E): CA 58.484 58.484 58.522 -0.038 RESID 122 (E): CB 29.328 29.328 29.063 0.265 RESID 123 (V): N 117.684 117.684 120.896 -3.212 RESID 123 (V): HA 3.552 3.552 3.795 -0.243 RESID 123 (V): C 176.621 176.621 178.240 -1.619 RESID 123 (V): CA 64.512 64.512 64.926 -0.414 RESID 123 (V): CB 31.373 31.373 30.993 0.380 RESID 123 (V): H 7.478 7.478 7.540 -0.062 RESID 124 (L): HA 3.541 3.541 4.023 -0.482 RESID 124 (L): CA 56.172 56.172 56.839 -0.667 RESID 124 (L): CB 41.018 41.018 41.587 -0.569 RESID 125 (R): N 115.731 115.731 116.036 -0.305 RESID 125 (R): HA 4.079 4.079 4.492 -0.413 RESID 125 (R): CA 56.395 56.395 54.986 1.409 RESID 125 (R): CB 30.616 30.616 30.944 -0.328 RESID 125 (R): H 7.309 7.309 7.378 -0.069 RESID 128 (I): HA 4.259 4.259 4.202 0.057 RESID 128 (I): C 175.364 175.364 175.109 0.255 RESID 128 (I): CA 60.258 60.258 60.370 -0.112 RESID 128 (I): CB 39.468 39.468 38.929 0.539 RESID 129 (I): N 124.348 124.348 128.675 -4.327 RESID 129 (I): HA 4.134 4.134 4.308 -0.174 RESID 129 (I): C 175.405 175.405 176.077 -0.672 RESID 129 (I): CA 61.037 61.037 60.569 0.468 RESID 129 (I): CB 38.665 38.665 38.903 -0.238 RESID 129 (I): H 8.144 8.144 8.426 -0.282 RESID 130 (S): N 119.415 119.415 124.486 -5.071 RESID 130 (S): HA 4.556 4.556 4.319 0.237 RESID 130 (S): C 173.783 173.783 174.351 -0.568 RESID 130 (S): CA 57.557 57.557 57.931 -0.374 RESID 130 (S): CB 64.702 64.702 62.189 2.513 RESID 130 (S): H 8.042 8.042 8.733 -0.691 RESID 131 (K): N 122.113 122.113 126.049 -3.936 RESID 131 (K): HA 4.251 4.251 4.105 0.146 RESID 131 (K): CA 57.112 57.112 56.861 0.251 RESID 131 (K): CB 33.030 33.030 32.530 0.500 RESID 131 (K): H 8.188 8.188 7.798 0.390 RESID 132 (G): N 110.137 110.137 107.148 2.989 RESID 132 (G): C 173.028 173.028 173.368 -0.340 RESID 132 (G): CA 45.721 45.721 45.531 0.190 RESID 132 (G): H 8.434 8.434 8.704 -0.270 RESID 133 (E): N 121.480 121.480 117.478 4.002 RESID 133 (E): HA 4.260 4.260 4.630 -0.370 RESID 133 (E): C 175.341 175.341 174.641 0.700 RESID 133 (E): CA 55.948 55.948 54.821 1.127 RESID 133 (E): CB 30.426 30.426 32.128 -1.702 RESID 133 (E): H 7.586 7.586 7.954 -0.368 RESID 134 (L): HA 4.506 4.506 4.726 -0.220 RESID 134 (L): C 175.688 175.688 175.253 0.435 RESID 134 (L): CA 54.483 54.483 53.487 0.996 RESID 134 (L): CB 42.588 42.588 45.149 -2.561 RESID 135 (E): N 122.400 122.400 120.320 2.080 RESID 135 (E): HA 4.086 4.086 4.348 -0.262 RESID 135 (E): C 173.258 173.258 174.561 -1.303 RESID 135 (E): CA 54.246 54.246 55.035 -0.789 RESID 135 (E): CB 33.148 33.148 33.345 -0.197 RESID 135 (E): H 8.459 8.459 8.613 -0.154 RESID 136 (F): N 123.681 123.681 121.959 1.722 RESID 136 (F): HA 4.888 4.888 5.239 -0.351 RESID 136 (F): C 175.369 175.369 176.295 -0.926 RESID 136 (F): CA 55.810 55.810 57.305 -1.495 RESID 136 (F): CB 39.621 39.621 40.488 -0.867 RESID 136 (F): H 8.176 8.176 8.436 -0.260 RESID 137 (H): N 124.198 124.198 120.735 3.463 RESID 137 (H): HA 4.656 4.656 4.965 -0.309 RESID 137 (H): C 174.401 174.401 173.774 0.627 RESID 137 (H): CA 54.621 54.621 54.807 -0.186 RESID 137 (H): CB 34.658 34.658 33.141 1.517 RESID 137 (H): H 9.385 9.385 9.304 0.081 RESID 138 (E): N 125.695 125.695 124.635 1.060 RESID 138 (E): HA 4.596 4.596 4.739 -0.143 RESID 138 (E): C 176.395 176.395 175.893 0.502 RESID 138 (E): CA 56.986 56.986 55.747 1.239 RESID 138 (E): CB 31.092 31.092 30.992 0.100 RESID 138 (E): H 8.687 8.687 8.950 -0.263 RESID 139 (V): N 125.638 125.638 127.591 -1.953 RESID 139 (V): HA 4.041 4.041 4.076 -0.035 RESID 139 (V): C 176.776 176.776 175.795 0.981 RESID 139 (V): CA 63.541 63.541 64.135 -0.594 RESID 139 (V): CB 31.861 31.861 31.262 0.599 RESID 139 (V): H 9.167 9.167 8.552 0.615 RESID 140 (S): N 127.375 127.375 123.923 3.452 RESID 140 (S): HA 4.505 4.505 4.390 0.115 RESID 140 (S): C 174.469 174.469 174.731 -0.262 RESID 140 (S): CA 59.725 59.725 60.116 -0.391 RESID 140 (S): CB 64.262 64.262 63.510 0.752 RESID 140 (S): H 9.574 9.574 8.987 0.587 RESID 141 (S): N 112.596 112.596 111.161 1.435 RESID 141 (S): HA 4.499 4.499 4.702 -0.203 RESID 141 (S): C 171.496 171.496 171.988 -0.492 RESID 141 (S): CA 58.020 58.020 57.447 0.573 RESID 141 (S): CB 64.809 64.809 64.219 0.590 RESID 141 (S): H 7.633 7.633 7.619 0.014 RESID 142 (V): N 120.003 120.003 117.504 2.499 RESID 142 (V): HA 5.085 5.085 5.375 -0.290 RESID 142 (V): C 174.988 174.988 174.446 0.542 RESID 142 (V): CA 61.126 61.126 59.756 1.370 RESID 142 (V): CB 35.465 35.465 35.881 -0.416 RESID 142 (V): H 8.332 8.332 8.405 -0.073 RESID 143 (R): N 122.539 122.539 121.841 0.698 RESID 143 (R): HA 4.728 4.728 4.733 -0.005 RESID 143 (R): C 173.524 173.524 173.973 -0.449 RESID 143 (R): CA 54.768 54.768 54.518 0.250 RESID 143 (R): CB 33.835 33.835 33.857 -0.022 RESID 143 (R): H 8.437 8.437 8.909 -0.472 RESID 144 (I): N 122.940 122.940 123.646 -0.706 RESID 144 (I): HA 4.741 4.741 4.796 -0.055 RESID 144 (I): C 176.564 176.564 176.390 0.174 RESID 144 (I): CA 60.667 60.667 61.337 -0.670 RESID 144 (I): CB 38.329 38.329 38.807 -0.478 RESID 144 (I): H 8.398 8.398 8.559 -0.161 RESID 145 (I): N 122.362 122.362 123.552 -1.190 RESID 145 (I): HA 4.671 4.671 4.808 -0.137 RESID 145 (I): C 175.094 175.094 174.547 0.547 RESID 145 (I): CA 59.016 59.016 59.086 -0.070 RESID 145 (I): CB 41.387 41.387 42.175 -0.788 RESID 145 (I): H 9.176 9.176 9.158 0.018 RESID 146 (D): N 122.990 122.990 122.859 0.131 RESID 146 (D): HA 4.560 4.560 5.108 -0.548 RESID 146 (D): C 175.190 175.190 175.322 -0.132 RESID 146 (D): CA 55.437 55.437 53.218 2.219 RESID 146 (D): CB 41.088 41.088 40.226 0.862 RESID 146 (D): H 8.390 8.390 8.526 -0.136 RESID 147 (Y): N 125.108 125.108 125.382 -0.274 RESID 147 (Y): HA 4.520 4.520 4.361 0.159 RESID 147 (Y): C 174.060 174.060 175.792 -1.732 RESID 147 (Y): CA 59.911 59.911 59.579 0.332 RESID 147 (Y): CB 42.677 42.677 39.030 3.647 RESID 147 (Y): H 8.396 8.396 8.036 0.360 RESID 148 (N): N 118.814 118.814 117.110 1.704 RESID 148 (N): HA 4.491 4.491 4.364 0.127 RESID 148 (N): C 173.649 173.649 173.359 0.290 RESID 148 (N): CA 53.953 53.953 54.541 -0.588 RESID 148 (N): CB 37.436 37.436 37.558 -0.122 RESID 148 (N): H 8.863 8.863 8.181 0.682 RESID 149 (N): N 116.893 116.893 115.407 1.486 RESID 149 (N): HA 4.122 4.122 4.740 -0.618 RESID 149 (N): C 173.934 173.934 173.644 0.290 RESID 149 (N): CA 51.636 51.636 51.530 0.106 RESID 149 (N): CB 40.339 40.339 40.984 -0.645 RESID 149 (N): H 7.585 7.585 7.564 0.021 RESID 150 (W): N 120.709 120.709 120.278 0.431 RESID 150 (W): HA 4.678 4.678 5.233 -0.555 RESID 150 (W): C 177.334 177.334 176.527 0.807 RESID 150 (W): CA 57.233 57.233 57.628 -0.395 RESID 150 (W): CB 31.258 31.258 30.115 1.143 RESID 150 (W): H 9.263 9.263 8.334 0.929 RESID 151 (V): N 123.128 123.128 116.600 6.528 RESID 151 (V): HA 4.979 4.979 5.423 -0.444 RESID 151 (V): C 174.470 174.470 174.454 0.016 RESID 151 (V): CA 59.841 59.841 59.418 0.423 RESID 151 (V): CB 33.993 33.993 35.217 -1.224 RESID 151 (V): H 9.823 9.823 9.437 0.386 RESID 152 (Y): N 116.381 116.381 120.402 -4.021 RESID 152 (Y): HA 5.641 5.641 5.826 -0.185 RESID 152 (Y): C 175.174 175.174 173.759 1.415 RESID 152 (Y): CA 56.937 56.937 55.002 1.935 RESID 152 (Y): CB 46.572 46.572 42.258 4.314 RESID 152 (Y): H 8.845 8.845 9.349 -0.504 RESID 153 (D): N 115.132 115.132 119.765 -4.633 RESID 153 (D): HA 4.942 4.942 5.002 -0.060 RESID 153 (D): CA 53.483 53.483 52.872 0.611 RESID 153 (D): CB 45.493 45.493 45.514 -0.021 RESID 153 (D): H 9.159 9.159 9.168 -0.009 RESID 154 (L): N 125.403 125.403 125.030 0.373 RESID 154 (L): HA 4.769 4.769 4.737 0.032 RESID 154 (L): C 174.350 174.350 175.102 -0.752 RESID 154 (L): CA 53.766 53.766 53.634 0.132 RESID 154 (L): CB 44.007 44.007 43.566 0.441 RESID 154 (L): H 7.726 7.726 8.581 -0.855 RESID 155 (V): N 123.814 123.814 127.043 -3.229 RESID 155 (V): HA 3.325 3.325 4.035 -0.710 RESID 155 (V): C 171.326 171.326 174.433 -3.107 RESID 155 (V): CA 65.594 65.594 62.252 3.342 RESID 155 (V): CB 31.323 31.323 32.746 -1.423 RESID 155 (V): H 7.987 7.987 8.941 -0.954 RESID 156 (I): N 129.817 129.817 126.107 3.710 RESID 156 (I): HA 4.590 4.590 4.567 0.023 RESID 156 (I): CA 56.221 56.221 56.788 -0.567 RESID 156 (I): CB 37.152 37.152 37.738 -0.586 RESID 156 (I): H 8.405 8.405 8.753 -0.348 RESID 157 (P): HA 3.960 3.960 3.811 0.149 RESID 157 (P): C 177.753 177.753 177.357 0.396 RESID 157 (P): CA 64.867 64.867 64.553 0.314 RESID 157 (P): CB 32.242 32.242 31.519 0.723 RESID 158 (E): N 114.041 114.041 118.686 -4.645 RESID 158 (E): HA 3.798 3.798 4.110 -0.312 RESID 158 (E): C 177.331 177.331 177.018 0.313 RESID 158 (E): CA 60.352 60.352 58.436 1.916 RESID 158 (E): CB 29.790 29.790 29.871 -0.081 RESID 158 (E): H 8.514 8.514 8.622 -0.108 RESID 159 (T): HA 4.293 4.293 4.513 -0.220 RESID 159 (T): CA 61.164 61.164 61.611 -0.447 RESID 159 (T): CB 69.357 69.357 70.556 -1.199 RESID 160 (H): HA 4.558 4.558 4.303 0.255 RESID 160 (H): CA 56.471 56.471 58.100 -1.629 RESID 160 (H): CB 26.949 26.949 27.074 -0.125 RESID 161 (N): N 112.009 112.009 113.010 -1.001 RESID 161 (N): HA 5.495 5.495 5.451 0.044 RESID 161 (N): C 172.784 172.784 173.092 -0.308 RESID 161 (N): CA 53.627 53.627 52.246 1.381 RESID 161 (N): CB 43.014 43.014 42.666 0.348 RESID 161 (N): H 7.409 7.409 7.519 -0.111 RESID 162 (F): N 117.936 117.936 115.594 2.342 RESID 162 (F): HA 5.669 5.669 5.446 0.223 RESID 162 (F): C 172.062 172.062 172.908 -0.846 RESID 162 (F): CA 55.767 55.767 56.133 -0.366 RESID 162 (F): CB 42.015 42.015 42.129 -0.114 RESID 162 (F): H 9.122 9.122 8.855 0.267 RESID 163 (I): N 118.944 118.944 120.836 -1.892 RESID 163 (I): HA 4.525 4.525 4.832 -0.307 RESID 163 (I): C 175.944 175.944 175.717 0.227 RESID 163 (I): CA 60.419 60.419 59.376 1.043 RESID 163 (I): CB 39.099 39.099 40.295 -1.196 RESID 163 (I): H 8.138 8.138 8.061 0.077 RESID 164 (A): N 130.875 130.875 129.021 1.854 RESID 164 (A): HA 4.626 4.626 4.915 -0.289 RESID 164 (A): C 176.524 176.524 176.521 0.003 RESID 164 (A): CA 50.869 50.869 49.366 1.503 RESID 164 (A): CB 18.245 18.245 18.951 -0.706 RESID 164 (A): H 8.855 8.855 8.252 0.603 RESID 165 (P): HA 4.055 4.055 4.204 -0.149 RESID 165 (P): C 175.696 175.696 177.050 -1.354 RESID 165 (P): CA 65.412 65.412 64.844 0.568 RESID 165 (P): CB 31.471 31.471 31.879 -0.408 RESID 166 (N): N 110.242 110.242 114.586 -4.344 RESID 166 (N): HA 4.406 4.406 4.334 0.072 RESID 166 (N): C 175.829 175.829 175.940 -0.111 RESID 166 (N): CA 51.700 51.700 53.814 -2.114 RESID 166 (N): CB 36.810 36.810 37.514 -0.704 RESID 166 (N): H 7.110 7.110 8.217 -1.107 RESID 167 (G): N 107.896 107.896 107.802 0.094 RESID 167 (G): C 174.016 174.016 173.977 0.039 RESID 167 (G): CA 44.914 44.914 45.559 -0.645 RESID 167 (G): H 8.382 8.382 7.899 0.483 RESID 168 (L): N 118.313 118.313 121.637 -3.324 RESID 168 (L): HA 4.056 4.056 4.275 -0.219 RESID 168 (L): C 175.183 175.183 176.756 -1.573 RESID 168 (L): CA 55.870 55.870 54.842 1.028 RESID 168 (L): CB 40.912 40.912 42.671 -1.759 RESID 168 (L): H 7.253 7.253 7.424 -0.171 RESID 169 (V): HA 4.140 4.140 4.379 -0.239 RESID 169 (V): C 175.014 175.014 175.130 -0.116 RESID 169 (V): CA 62.028 62.028 61.746 0.282 RESID 169 (V): CB 31.514 31.514 32.256 -0.742 RESID 170 (L): N 130.247 130.247 126.071 4.176 RESID 170 (L): HA 4.730 4.730 5.029 -0.299 RESID 170 (L): CA 53.221 53.221 52.777 0.444 RESID 170 (L): CB 41.853 41.853 43.057 -1.204 RESID 170 (L): H 8.994 8.994 8.922 0.072 RESID 171 (H): HA 4.565 4.565 4.744 -0.179 RESID 171 (H): CA 55.528 55.528 54.040 1.488 RESID 172 (N): N 125.325 125.325 122.433 2.892 RESID 172 (N): HA 4.714 4.714 4.766 -0.052 RESID 172 (N): CA 55.849 55.849 55.099 0.750 RESID 172 (N): H 7.857 7.857 7.964 -0.107 N HA C CA CB H RESID 3 (A): -4.800 -0.169 0.452 0.684 2.178 -0.289 RESID 4 (R): -5.791 -0.079 -5.497 -1.129 1.702 -1.088 RESID 5 (D): -2.314 -0.092 -0.336 -2.689 -1.129 -0.139 RESID 6 (T): 1.563 -0.461 -0.629 0.460 0.382 0.240 RESID 7 (E): 3.135 -0.308 -0.500 0.583 0.102 -0.333 RESID 8 (V): -5.797 0.065 -0.075 -0.885 -1.717 0.075 RESID 9 (Y): -4.482 0.169 0.120 -0.137 -0.275 -1.635 RESID 10 (Y): 1.538 0.101 -0.836 -0.059 -0.598 -0.068 RESID 11 (E): -1.328 0.209 0.816 -1.463 -0.249 0.591 RESID 12 (N): 3.213 -0.300 4.482 1.515 0.170 -0.170 RESID 13 (D): -7.194 -0.220 ----- -1.770 0.518 -0.197 RESID 14 (T): ----- 0.618 0.365 -2.602 2.188 ----- RESID 15 (V): 3.334 -0.119 0.960 0.524 -1.572 1.245 RESID 16 (P): ----- -0.227 0.122 0.256 0.609 ----- RESID 17 (H): -0.985 -0.442 -1.143 0.139 -1.815 -0.176 RESID 18 (M): -3.718 0.135 0.440 0.038 0.326 -0.559 RESID 19 (E): -4.115 0.031 0.555 -0.823 -0.491 -0.684 RESID 20 (S): 1.684 -0.136 0.425 -0.853 0.509 -0.232 RESID 21 (I): -4.683 0.433 -0.979 -2.683 0.306 0.098 RESID 22 (E): 1.666 -0.378 -0.774 -0.479 0.942 -0.914 RESID 23 (E): 3.692 -0.177 -0.231 0.527 -0.476 -0.353 RESID 24 (M): 2.822 -0.454 0.003 2.305 0.366 0.301 RESID 25 (Y): -2.217 -0.343 -0.832 1.091 1.373 -0.080 RESID 26 (S): -0.814 -0.131 0.388 0.582 0.282 -0.050 RESID 27 (K): -0.828 -0.130 0.538 -0.011 -0.086 0.249 RESID 28 (Y): -1.485 -0.142 0.217 1.954 -0.416 -0.261 RESID 29 (A): 5.232 -0.217 1.837 0.005 -0.301 0.775 RESID 30 (S): -0.933 -0.204 -1.397 0.419 -0.212 -0.381 RESID 31 (M): -1.762 -0.015 -0.807 -0.319 1.506 -0.917 RESID 32 (N): 0.942 -0.121 1.009 0.506 -0.364 0.439 RESID 33 (G): 1.753 ----- -2.727 -0.359 ----- 0.303 RESID 34 (E): -7.367 0.091 -0.019 -1.712 2.848 -0.929 RESID 35 (L): -1.285 0.245 -0.414 0.312 0.899 0.171 RESID 36 (P): ----- 0.914 1.037 0.609 -0.702 ----- RESID 37 (F): 5.762 -0.334 -1.244 1.827 0.652 0.420 RESID 38 (D): 7.501 -0.431 -0.779 0.173 -1.232 1.113 RESID 39 (N): 6.021 0.038 -0.637 -0.171 -1.016 -0.791 RESID 40 (G): 5.093 ----- 0.822 -0.151 ----- 0.634 RESID 41 (Y): 6.216 -0.173 -1.108 0.280 0.624 0.255 RESID 42 (A): -0.631 0.559 1.254 -0.367 1.392 0.078 RESID 43 (V): -1.249 -0.193 0.169 -0.231 1.024 0.114 RESID 44 (P): ----- -0.287 -0.643 -0.212 0.143 ----- RESID 45 (L): -7.405 -0.402 -1.141 -0.521 0.544 -0.637 RESID 46 (D): 0.603 -0.088 -0.181 -0.463 0.733 -0.420 RESID 47 (N): -0.868 -0.383 -1.022 -0.313 0.341 -0.491 RESID 48 (V): 0.930 -0.357 -0.172 0.484 0.770 0.047 RESID 49 (F): -1.528 -0.411 -0.291 0.008 -0.156 -0.238 RESID 50 (V): -3.219 -0.076 0.995 -1.164 -1.133 -0.216 RESID 51 (Y): -5.962 0.046 0.657 1.106 1.827 0.172 RESID 52 (T): -6.613 0.099 -2.230 -0.034 -0.371 -0.098 RESID 53 (L): 1.603 -0.264 0.010 -0.426 -0.051 0.418 RESID 54 (D): 0.779 0.038 -0.469 -1.194 -0.036 -0.009 RESID 55 (I): -0.919 -0.340 0.089 2.422 0.780 -0.081 RESID 56 (A): 0.706 -0.087 0.087 0.364 -0.448 -0.038 RESID 57 (S): -1.460 -0.129 1.392 0.386 0.742 -0.753 RESID 58 (G): 2.597 ----- -1.153 0.215 ----- 0.199 RESID 59 (E): -0.154 -0.103 -0.539 1.534 0.464 0.014 RESID 60 (I): -0.774 0.568 -0.587 -1.486 0.539 -0.282 RESID 61 (K): -3.588 -0.115 -0.094 -0.568 0.063 -0.491 RESID 62 (K): -0.659 -0.310 0.635 0.016 -0.595 -0.145 RESID 63 (T): -0.639 -0.087 -1.177 0.456 -1.426 -0.130 RESID 64 (R): -1.821 0.041 1.091 0.946 1.466 -0.829 RESID 65 (A): -2.061 -0.034 -0.462 0.189 -0.031 -0.497 RESID 66 (S): -3.284 0.203 0.507 -0.206 0.366 0.219 RESID 67 (Y): 0.359 -0.136 -0.931 0.890 0.978 0.084 RESID 68 (I): 0.185 0.506 -1.556 -1.083 1.446 -0.013 RESID 69 (Y): 2.623 0.383 0.403 -1.292 0.631 0.112 RESID 70 (R): -0.506 -0.285 -1.038 -0.420 -0.441 -0.027 RESID 71 (E): -3.180 -0.208 -0.332 -0.122 -0.435 -1.026 RESID 72 (K): 4.656 -0.290 0.697 1.312 -0.850 0.105 RESID 73 (V): -1.247 -0.021 -0.359 -0.090 0.941 -0.046 RESID 74 (E): -0.687 -0.194 0.938 2.501 0.952 -0.340 RESID 75 (K): -1.861 0.182 -0.067 -0.086 1.947 0.290 RESID 76 (L): -8.087 -0.170 0.150 -1.177 -1.783 -0.494 RESID 77 (I): -2.100 -0.267 0.236 -0.786 -1.984 0.113 RESID 78 (E): -1.538 -0.034 0.105 -0.167 0.129 0.250 RESID 79 (I): 3.044 -0.196 0.076 0.560 0.262 0.364 RESID 80 (K): -0.283 -0.227 0.336 0.308 -1.327 -0.174 RESID 81 (L): -0.638 0.247 1.967 -0.041 -1.039 -0.515 RESID 82 (S): 2.072 -0.128 -1.059 0.339 -0.462 0.807 RESID 83 (S): -1.692 -0.158 -0.115 -1.279 -0.414 -0.743 RESID 84 (G): -0.475 ----- -0.071 -0.037 ----- 0.298 RESID 85 (Y): -3.135 0.007 -0.080 -0.331 -0.580 -1.016 RESID 86 (S): -2.704 0.173 0.006 0.549 -0.033 0.764 RESID 87 (L): -0.979 -0.129 -2.501 -0.050 1.299 -0.155 RESID 88 (K): -2.573 0.193 0.115 0.208 0.676 -0.134 RESID 89 (V): -6.388 0.316 -0.055 -1.359 1.630 -0.415 RESID 90 (T): -3.463 -0.276 -1.168 0.389 -0.354 0.052 RESID 91 (P): ----- -0.131 -2.186 1.213 0.565 ----- RESID 92 (S): -6.313 0.229 -1.023 -2.071 0.542 -0.613 RESID 93 (H): 3.845 -0.235 0.579 0.974 2.769 0.386 RESID 94 (P): ----- -0.132 0.243 -0.166 0.772 ----- RESID 95 (V): 3.093 0.011 -1.487 0.319 0.052 0.777 RESID 96 (L): 2.019 -0.512 -0.999 0.455 -1.418 0.440 RESID 97 (L): 0.407 0.185 1.289 -1.104 0.130 -0.337 RESID 98 (F): -3.335 -0.376 1.613 0.189 -1.398 -0.436 RESID 99 (R): 4.480 0.022 -0.520 0.119 0.140 0.614 RESID 100 (D): 4.717 0.086 -0.392 -0.662 -1.738 0.009 RESID 101 (G): 1.020 ----- 0.183 -0.768 ----- -1.222 RESID 102 (L): -1.062 -0.028 0.576 -0.006 0.476 -0.539 RESID 103 (Q): 0.813 -0.236 -0.645 1.050 1.415 0.389 RESID 104 (W): -1.094 -0.091 0.284 -0.721 -0.374 -0.178 RESID 105 (V): 3.128 0.025 -1.205 0.524 1.523 0.458 RESID 106 (P): ----- -0.414 0.245 0.598 0.283 ----- RESID 107 (A): -0.565 -0.024 0.708 1.147 1.328 0.251 RESID 108 (A): -4.276 -0.193 -0.746 0.171 -0.034 0.906 RESID 109 (E): -0.574 -0.197 -0.513 -0.141 -0.590 0.294 RESID 110 (V): 3.098 -0.143 -0.545 0.234 -0.874 -0.058 RESID 111 (K): 3.942 0.116 -0.714 0.614 1.273 1.378 RESID 112 (P): ----- -0.423 -0.381 -0.346 -0.530 ----- RESID 113 (G): 0.843 ----- 0.914 0.249 ----- 0.595 RESID 114 (D): -1.644 0.135 -1.337 0.254 0.827 0.395 RESID 115 (V): -3.006 0.024 -1.233 -1.593 1.945 0.533 RESID 116 (V): -1.915 0.014 -0.138 -0.458 0.511 -0.259 RESID 117 (V): 1.919 0.172 0.064 -0.034 0.886 -0.761 RESID 118 (G): 0.368 ----- 0.131 -1.613 ----- 0.423 RESID 119 (V): -4.594 0.266 1.903 0.255 -1.547 1.249 RESID 120 (R): -1.326 -0.151 ----- 0.088 0.791 -0.732 RESID 122 (E): ----- -0.270 -0.879 -0.038 0.265 ----- RESID 123 (V): -3.212 -0.243 -1.619 -0.414 0.380 -0.062 RESID 124 (L): ----- -0.482 ----- -0.667 -0.569 ----- RESID 125 (R): -0.305 -0.413 ----- 1.409 -0.328 -0.069 RESID 128 (I): ----- 0.057 0.255 -0.112 0.539 ----- RESID 129 (I): -4.327 -0.174 -0.672 0.468 -0.238 -0.282 RESID 130 (S): -5.071 0.237 -0.568 -0.374 2.513 -0.691 RESID 131 (K): -3.936 0.146 ----- 0.251 0.500 0.390 RESID 132 (G): 2.989 ----- -0.340 0.190 ----- -0.270 RESID 133 (E): 4.002 -0.370 0.700 1.127 -1.702 -0.368 RESID 134 (L): ----- -0.220 0.435 0.996 -2.561 ----- RESID 135 (E): 2.080 -0.262 -1.303 -0.789 -0.197 -0.154 RESID 136 (F): 1.722 -0.351 -0.926 -1.495 -0.867 -0.260 RESID 137 (H): 3.463 -0.309 0.627 -0.186 1.517 0.081 RESID 138 (E): 1.060 -0.143 0.502 1.239 0.100 -0.263 RESID 139 (V): -1.953 -0.035 0.981 -0.594 0.599 0.615 RESID 140 (S): 3.452 0.115 -0.262 -0.391 0.752 0.587 RESID 141 (S): 1.435 -0.203 -0.492 0.573 0.590 0.014 RESID 142 (V): 2.499 -0.290 0.542 1.370 -0.416 -0.073 RESID 143 (R): 0.698 -0.005 -0.449 0.250 -0.022 -0.472 RESID 144 (I): -0.706 -0.055 0.174 -0.670 -0.478 -0.161 RESID 145 (I): -1.190 -0.137 0.547 -0.070 -0.788 0.018 RESID 146 (D): 0.131 -0.548 -0.132 2.219 0.862 -0.136 RESID 147 (Y): -0.274 0.159 -1.732 0.332 3.647 0.360 RESID 148 (N): 1.704 0.127 0.290 -0.588 -0.122 0.682 RESID 149 (N): 1.486 -0.618 0.290 0.106 -0.645 0.021 RESID 150 (W): 0.431 -0.555 0.807 -0.395 1.143 0.929 RESID 151 (V): 6.528 -0.444 0.016 0.423 -1.224 0.386 RESID 152 (Y): -4.021 -0.185 1.415 1.935 4.314 -0.504 RESID 153 (D): -4.633 -0.060 ----- 0.611 -0.021 -0.009 RESID 154 (L): 0.373 0.032 -0.752 0.132 0.441 -0.855 RESID 155 (V): -3.229 -0.710 -3.107 3.342 -1.423 -0.954 RESID 156 (I): 3.710 0.023 ----- -0.567 -0.586 -0.348 RESID 157 (P): ----- 0.149 0.396 0.314 0.723 ----- RESID 158 (E): -4.645 -0.312 0.313 1.916 -0.081 -0.108 RESID 159 (T): ----- -0.220 ----- -0.447 -1.199 ----- RESID 160 (H): ----- 0.255 ----- -1.629 -0.125 ----- RESID 161 (N): -1.001 0.044 -0.308 1.381 0.348 -0.111 RESID 162 (F): 2.342 0.223 -0.846 -0.366 -0.114 0.267 RESID 163 (I): -1.892 -0.307 0.227 1.043 -1.196 0.077 RESID 164 (A): 1.854 -0.289 0.003 1.503 -0.706 0.603 RESID 165 (P): ----- -0.149 -1.354 0.568 -0.408 ----- RESID 166 (N): -4.344 0.072 -0.111 -2.114 -0.704 -1.107 RESID 167 (G): 0.094 ----- 0.039 -0.645 ----- 0.483 RESID 168 (L): -3.324 -0.219 -1.573 1.028 -1.759 -0.171 RESID 169 (V): ----- -0.239 -0.116 0.282 -0.742 ----- RESID 170 (L): 4.176 -0.299 ----- 0.444 -1.204 0.072 RESID 171 (H): ----- -0.179 ----- 1.488 ----- ----- RESID 172 (N): 2.892 -0.052 ----- 0.750 ----- -0.107 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 150 Average Difference: 0.402 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 177 Average Difference: 0.080 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 156 Average Difference: 0.174 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 168 Average Difference: -0.058 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 157 Average Difference: -0.130 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 150 Average Difference: 0.044 +/- 0.520 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 115.686 0.117 RESID 2 (F): HA 5.594 5.594 5.118 0.476 RESID 2 (F): C 176.334 176.334 174.419 1.915 RESID 2 (F): CA 54.534 54.534 55.365 -0.831 RESID 2 (F): CB 42.569 42.569 42.499 0.070 RESID 2 (F): H 9.028 9.028 8.675 0.353 RESID 3 (A): N 117.936 117.936 122.347 -4.411 RESID 3 (A): HA 4.203 4.203 4.637 -0.434 RESID 3 (A): C 179.467 179.467 179.111 0.356 RESID 3 (A): CA 53.158 53.158 52.394 0.764 RESID 3 (A): CB 21.790 21.790 19.682 2.108 RESID 3 (A): H 8.153 8.153 8.489 -0.336 RESID 4 (R): N 117.304 117.304 122.936 -5.632 RESID 4 (R): HA 4.126 4.126 4.209 -0.083 RESID 4 (R): C 172.291 172.291 177.434 -5.143 RESID 4 (R): CA 58.125 58.125 59.129 -1.004 RESID 4 (R): CB 31.551 31.551 29.884 1.667 RESID 4 (R): H 8.087 8.087 9.109 -1.022 RESID 5 (D): N 114.648 114.648 117.774 -3.126 RESID 5 (D): HA 4.624 4.624 4.862 -0.238 RESID 5 (D): C 176.340 176.340 176.190 0.150 RESID 5 (D): CA 52.670 52.670 53.648 -0.978 RESID 5 (D): CB 39.353 39.353 40.886 -1.533 RESID 5 (D): H 8.575 8.575 8.402 0.173 RESID 6 (T): N 119.375 119.375 117.908 1.467 RESID 6 (T): HA 3.892 3.892 4.366 -0.474 RESID 6 (T): C 173.480 173.480 174.207 -0.727 RESID 6 (T): CA 64.915 64.915 63.520 1.395 RESID 6 (T): CB 69.832 69.832 69.771 0.061 RESID 6 (T): H 7.839 7.839 7.677 0.162 RESID 7 (E): N 129.415 129.415 125.287 4.128 RESID 7 (E): HA 4.365 4.365 4.678 -0.313 RESID 7 (E): C 175.101 175.101 175.447 -0.346 RESID 7 (E): CA 56.940 56.940 56.122 0.818 RESID 7 (E): CB 30.968 30.968 31.006 -0.038 RESID 7 (E): H 8.486 8.486 8.669 -0.183 RESID 8 (V): N 115.414 115.414 121.050 -5.636 RESID 8 (V): HA 4.591 4.591 4.585 0.006 RESID 8 (V): C 173.395 173.395 173.246 0.149 RESID 8 (V): CA 60.165 60.165 60.537 -0.372 RESID 8 (V): CB 35.368 35.368 36.179 -0.811 RESID 8 (V): H 8.822 8.822 8.850 -0.028 RESID 9 (Y): N 120.860 120.860 124.984 -4.124 RESID 9 (Y): HA 5.606 5.606 5.569 0.037 RESID 9 (Y): C 174.443 174.443 174.043 0.400 RESID 9 (Y): CA 56.104 56.104 56.074 0.030 RESID 9 (Y): CB 41.601 41.601 41.730 -0.129 RESID 9 (Y): H 7.022 7.022 8.685 -1.663 RESID 10 (Y): N 123.826 123.826 121.453 2.373 RESID 10 (Y): HA 5.107 5.107 4.514 0.593 RESID 10 (Y): C 171.645 171.645 172.459 -0.814 RESID 10 (Y): CA 55.883 55.883 55.710 0.173 RESID 10 (Y): CB 39.757 39.757 40.244 -0.487 RESID 10 (Y): H 8.238 8.238 8.600 -0.362 RESID 11 (E): N 117.049 117.049 118.183 -1.134 RESID 11 (E): HA 5.202 5.202 5.057 0.145 RESID 11 (E): C 175.621 175.621 174.758 0.863 RESID 11 (E): CA 53.583 53.583 54.963 -1.380 RESID 11 (E): CB 33.741 33.741 34.083 -0.341 RESID 11 (E): H 9.475 9.475 8.408 1.067 RESID 12 (N): N 124.309 124.309 121.112 3.197 RESID 12 (N): HA 5.083 5.083 5.426 -0.343 RESID 12 (N): C 178.865 178.865 174.454 4.411 RESID 12 (N): CA 54.681 54.681 53.362 1.319 RESID 12 (N): CB 42.562 42.562 42.424 0.138 RESID 12 (N): H 8.557 8.557 8.786 -0.229 RESID 13 (D): N 118.202 118.202 126.541 -8.339 RESID 13 (D): HA 4.196 4.196 4.441 -0.245 RESID 13 (D): CA 53.719 53.719 55.509 -1.790 RESID 13 (D): CB 40.520 40.520 40.186 0.334 RESID 13 (D): H 9.156 9.156 9.416 -0.260 RESID 14 (T): HA 4.447 4.447 3.915 0.532 RESID 14 (T): C 173.920 173.920 173.450 0.470 RESID 14 (T): CA 61.183 61.183 63.853 -2.670 RESID 14 (T): CB 70.379 70.379 68.163 2.216 RESID 15 (V): N 123.244 123.244 122.011 1.233 RESID 15 (V): HA 4.418 4.418 4.646 -0.228 RESID 15 (V): C 173.932 173.932 173.571 0.361 RESID 15 (V): CA 59.552 59.552 58.921 0.631 RESID 15 (V): CB 33.700 33.700 35.048 -1.348 RESID 15 (V): H 8.813 8.813 7.658 1.155 RESID 16 (P): HA 4.415 4.415 4.911 -0.496 RESID 16 (P): C 175.734 175.734 175.887 -0.153 RESID 16 (P): CA 62.178 62.178 62.430 -0.252 RESID 16 (P): CB 33.102 33.102 32.527 0.575 RESID 17 (H): N 118.014 118.014 119.662 -1.648 RESID 17 (H): HA 4.254 4.254 4.720 -0.466 RESID 17 (H): C 172.199 172.199 173.473 -1.274 RESID 17 (H): CA 54.860 54.860 55.292 -0.432 RESID 17 (H): CB 31.029 31.029 33.425 -2.396 RESID 17 (H): H 8.403 8.403 8.817 -0.414 RESID 18 (M): N 120.500 120.500 124.790 -4.290 RESID 18 (M): HA 5.456 5.456 5.288 0.168 RESID 18 (M): C 174.777 174.777 174.220 0.557 RESID 18 (M): CA 55.153 55.153 55.445 -0.292 RESID 18 (M): CB 34.844 34.844 34.448 0.396 RESID 18 (M): H 8.018 8.018 8.638 -0.620 RESID 19 (E): N 119.849 119.849 123.311 -3.462 RESID 19 (E): HA 4.818 4.818 4.869 -0.051 RESID 19 (E): C 174.613 174.613 174.051 0.562 RESID 19 (E): CA 54.070 54.070 54.742 -0.672 RESID 19 (E): CB 31.905 31.905 33.093 -1.188 RESID 19 (E): H 8.171 8.171 8.999 -0.828 RESID 20 (S): N 115.550 115.550 115.015 0.535 RESID 20 (S): HA 4.633 4.633 4.696 -0.063 RESID 20 (S): C 176.247 176.247 176.453 -0.206 RESID 20 (S): CA 58.311 58.311 58.878 -0.567 RESID 20 (S): CB 64.446 64.446 64.131 0.315 RESID 20 (S): H 8.758 8.758 8.593 0.165 RESID 21 (I): N 121.052 121.052 126.330 -5.278 RESID 21 (I): HA 4.077 4.077 3.662 0.415 RESID 21 (I): C 175.552 175.552 176.461 -0.909 RESID 21 (I): CA 60.815 60.815 63.413 -2.598 RESID 21 (I): CB 38.198 38.198 37.739 0.459 RESID 21 (I): H 8.835 8.835 8.866 -0.031 RESID 22 (E): N 120.365 120.365 118.325 2.040 RESID 22 (E): HA 3.592 3.592 3.974 -0.382 RESID 22 (E): C 178.128 178.128 179.027 -0.899 RESID 22 (E): CA 59.058 59.058 59.440 -0.382 RESID 22 (E): CB 29.760 29.760 28.729 1.031 RESID 22 (E): H 7.234 7.234 8.140 -0.906 RESID 23 (E): N 123.307 123.307 119.537 3.770 RESID 23 (E): HA 3.969 3.969 4.195 -0.226 RESID 23 (E): C 178.824 178.824 178.994 -0.170 RESID 23 (E): CA 59.207 59.207 58.636 0.571 RESID 23 (E): CB 29.233 29.233 29.786 -0.553 RESID 23 (E): H 7.569 7.569 8.055 -0.486 RESID 24 (M): N 122.370 122.370 119.743 2.627 RESID 24 (M): HA 3.897 3.897 4.422 -0.525 RESID 24 (M): C 177.832 177.832 177.846 -0.014 RESID 24 (M): CA 60.181 60.181 57.930 2.251 RESID 24 (M): CB 32.355 32.355 32.062 0.293 RESID 24 (M): H 8.068 8.068 7.685 0.383 RESID 25 (Y): N 118.892 118.892 121.036 -2.144 RESID 25 (Y): HA 3.698 3.698 3.997 -0.299 RESID 25 (Y): C 176.770 176.770 177.499 -0.729 RESID 25 (Y): CA 62.577 62.577 62.353 0.224 RESID 25 (Y): CB 39.512 39.512 38.190 1.322 RESID 25 (Y): H 8.677 8.677 8.866 -0.189 RESID 26 (S): N 112.843 112.843 113.452 -0.609 RESID 26 (S): HA 4.006 4.006 4.142 -0.136 RESID 26 (S): C 177.237 177.237 176.593 0.644 RESID 26 (S): CA 61.683 61.683 61.789 -0.106 RESID 26 (S): CB 62.995 62.995 62.907 0.088 RESID 26 (S): H 8.145 8.145 8.014 0.131 RESID 27 (K): N 121.857 121.857 122.205 -0.348 RESID 27 (K): HA 3.806 3.806 3.931 -0.125 RESID 27 (K): C 179.315 179.315 178.911 0.404 RESID 27 (K): CA 59.341 59.341 59.537 -0.196 RESID 27 (K): CB 32.216 32.216 32.373 -0.157 RESID 27 (K): H 7.801 7.801 7.514 0.287 RESID 28 (Y): N 117.347 117.347 118.041 -0.694 RESID 28 (Y): HA 3.974 3.974 4.239 -0.265 RESID 28 (Y): C 178.072 178.072 177.732 0.340 RESID 28 (Y): CA 63.495 63.495 61.416 2.079 RESID 28 (Y): CB 37.825 37.825 38.275 -0.450 RESID 28 (Y): H 7.996 7.996 8.072 -0.076 RESID 29 (A): N 126.231 126.231 121.449 4.782 RESID 29 (A): HA 3.791 3.791 3.973 -0.182 RESID 29 (A): C 181.180 181.180 179.111 2.069 RESID 29 (A): CA 55.167 55.167 54.941 0.226 RESID 29 (A): CB 17.622 17.622 18.023 -0.401 RESID 29 (A): H 9.434 9.434 8.640 0.794 RESID 30 (S): N 111.894 111.894 112.834 -0.940 RESID 30 (S): HA 4.062 4.062 4.270 -0.208 RESID 30 (S): C 174.893 174.893 176.398 -1.505 RESID 30 (S): CA 61.078 61.078 60.769 0.309 RESID 30 (S): CB 62.944 62.944 63.236 -0.291 RESID 30 (S): H 7.204 7.204 7.929 -0.725 RESID 31 (M): N 118.043 118.043 119.903 -1.860 RESID 31 (M): HA 4.210 4.210 4.207 0.003 RESID 31 (M): C 176.955 176.955 177.732 -0.777 RESID 31 (M): CA 58.001 58.001 58.373 -0.372 RESID 31 (M): CB 35.017 35.017 33.439 1.578 RESID 31 (M): H 6.932 6.932 7.751 -0.819 RESID 32 (N): N 115.159 115.159 113.872 1.287 RESID 32 (N): HA 4.787 4.787 4.905 -0.118 RESID 32 (N): C 176.257 176.257 175.191 1.066 RESID 32 (N): CA 53.266 53.266 52.786 0.480 RESID 32 (N): CB 39.912 39.912 40.341 -0.429 RESID 32 (N): H 8.651 8.651 8.220 0.431 RESID 33 (G): N 110.477 110.477 108.743 1.734 RESID 33 (G): C 169.958 169.958 172.646 -2.688 RESID 33 (G): CA 44.388 44.388 44.750 -0.362 RESID 33 (G): H 7.592 7.592 7.245 0.347 RESID 34 (E): N 113.563 113.563 120.901 -7.338 RESID 34 (E): HA 5.028 5.028 4.975 0.053 RESID 34 (E): C 175.936 175.936 175.871 0.065 RESID 34 (E): CA 54.112 54.112 55.721 -1.609 RESID 34 (E): CB 34.125 34.125 31.273 2.852 RESID 34 (E): H 7.595 7.595 8.518 -0.923 RESID 35 (L): N 125.347 125.347 126.684 -1.337 RESID 35 (L): HA 5.102 5.102 4.928 0.174 RESID 35 (L): C 174.253 174.253 174.616 -0.363 RESID 35 (L): CA 52.102 52.102 51.723 0.379 RESID 35 (L): CB 43.977 43.977 43.573 0.404 RESID 35 (L): H 9.367 9.367 9.142 0.225 RESID 36 (P): HA 4.371 4.371 3.456 0.915 RESID 36 (P): C 176.558 176.558 175.567 0.991 RESID 36 (P): CA 63.039 63.039 62.478 0.561 RESID 36 (P): CB 31.452 31.452 32.102 -0.650 RESID 37 (F): N 126.409 126.409 120.644 5.765 RESID 37 (F): HA 4.288 4.288 4.674 -0.386 RESID 37 (F): C 173.457 173.457 177.008 -3.551 RESID 37 (F): CA 57.970 57.970 57.453 0.517 RESID 37 (F): CB 43.043 43.043 43.173 -0.130 RESID 37 (F): H 8.238 8.238 8.138 0.100 RESID 38 (D): N 127.811 127.811 123.432 4.379 RESID 38 (D): HA 3.798 3.798 4.383 -0.585 RESID 38 (D): C 175.643 175.643 176.873 -1.230 RESID 38 (D): CA 56.400 56.400 56.866 -0.466 RESID 38 (D): CB 39.306 39.306 40.997 -1.691 RESID 38 (D): H 8.458 8.458 8.918 -0.460 RESID 39 (N): N 121.911 121.911 115.150 6.761 RESID 39 (N): HA 4.937 4.937 4.993 -0.056 RESID 39 (N): C 174.420 174.420 174.331 0.089 RESID 39 (N): CA 53.242 53.242 52.810 0.432 RESID 39 (N): CB 39.184 39.184 40.326 -1.142 RESID 39 (N): H 7.967 7.967 8.870 -0.903 RESID 40 (G): N 110.954 110.954 106.398 4.556 RESID 40 (G): C 172.869 172.869 171.934 0.935 RESID 40 (G): CA 45.774 45.774 46.136 -0.363 RESID 40 (G): H 8.536 8.536 7.740 0.796 RESID 41 (Y): N 126.116 126.116 119.408 6.708 RESID 41 (Y): HA 5.242 5.242 5.440 -0.198 RESID 41 (Y): C 172.543 172.543 173.478 -0.935 RESID 41 (Y): CA 57.343 57.343 57.360 -0.017 RESID 41 (Y): CB 44.523 44.523 44.070 0.453 RESID 41 (Y): H 8.745 8.745 8.584 0.161 RESID 42 (A): N 120.696 120.696 121.639 -0.943 RESID 42 (A): HA 5.957 5.957 5.304 0.653 RESID 42 (A): C 176.157 176.157 174.795 1.362 RESID 42 (A): CA 50.071 50.071 50.321 -0.250 RESID 42 (A): CB 24.628 24.628 23.214 1.414 RESID 42 (A): H 9.509 9.509 9.450 0.059 RESID 43 (V): N 120.797 120.797 121.691 -0.894 RESID 43 (V): HA 4.808 4.808 5.038 -0.230 RESID 43 (V): C 174.184 174.184 174.172 0.012 RESID 43 (V): CA 57.765 57.765 58.327 -0.562 RESID 43 (V): CB 35.832 35.832 34.962 0.870 RESID 43 (V): H 9.009 9.009 8.843 0.166 RESID 44 (P): HA 4.293 4.293 4.571 -0.278 RESID 44 (P): C 175.112 175.112 175.693 -0.581 RESID 44 (P): CA 62.372 62.372 62.606 -0.234 RESID 44 (P): CB 32.388 32.388 32.287 0.101 RESID 45 (L): N 117.422 117.422 124.636 -7.214 RESID 45 (L): HA 4.105 4.105 4.494 -0.389 RESID 45 (L): C 175.115 175.115 176.227 -1.112 RESID 45 (L): CA 53.075 53.075 53.480 -0.404 RESID 45 (L): CB 44.323 44.323 43.865 0.458 RESID 45 (L): H 7.239 7.239 7.938 -0.699 RESID 46 (D): N 120.030 120.030 119.530 0.500 RESID 46 (D): HA 4.648 4.648 4.686 -0.038 RESID 46 (D): C 175.048 175.048 174.868 0.180 RESID 46 (D): CA 53.397 53.397 53.288 0.109 RESID 46 (D): CB 43.053 43.053 42.907 0.146 RESID 46 (D): H 7.998 7.998 8.256 -0.258 RESID 47 (N): N 120.126 120.126 119.617 0.509 RESID 47 (N): HA 4.027 4.027 3.794 0.233 RESID 47 (N): C 172.880 172.880 173.085 -0.205 RESID 47 (N): CA 54.059 54.059 53.959 0.100 RESID 47 (N): CB 38.245 38.245 37.910 0.335 RESID 47 (N): H 8.182 8.182 8.515 -0.333 RESID 48 (V): N 118.757 118.757 118.110 0.647 RESID 48 (V): HA 4.513 4.513 4.539 -0.026 RESID 48 (V): C 174.644 174.644 174.509 0.135 RESID 48 (V): CA 62.134 62.134 61.172 0.962 RESID 48 (V): CB 32.769 32.769 32.060 0.709 RESID 48 (V): H 7.875 7.875 7.599 0.276 RESID 49 (F): N 125.701 125.701 127.680 -1.979 RESID 49 (F): HA 5.141 5.141 5.280 -0.139 RESID 49 (F): C 174.588 174.588 175.002 -0.414 RESID 49 (F): CA 56.307 56.307 56.330 -0.023 RESID 49 (F): CB 42.885 42.885 41.512 1.373 RESID 49 (F): H 9.091 9.091 9.098 -0.007 RESID 50 (V): N 111.497 111.497 116.444 -4.947 RESID 50 (V): HA 4.792 4.792 4.607 0.185 RESID 50 (V): C 175.105 175.105 174.463 0.642 RESID 50 (V): CA 58.748 58.748 59.783 -1.035 RESID 50 (V): CB 34.786 34.786 35.499 -0.713 RESID 50 (V): H 8.945 8.945 9.166 -0.221 RESID 51 (Y): N 118.900 118.900 123.304 -4.404 RESID 51 (Y): HA 5.153 5.153 5.011 0.142 RESID 51 (Y): C 174.963 174.963 175.902 -0.939 RESID 51 (Y): CA 58.434 58.434 60.164 -1.730 RESID 51 (Y): CB 40.458 40.458 39.192 1.266 RESID 51 (Y): H 9.307 9.307 9.329 -0.022 RESID 52 (T): N 115.444 115.444 115.555 -0.111 RESID 52 (T): HA 4.646 4.646 4.768 -0.122 RESID 52 (T): C 170.084 170.084 172.215 -2.131 RESID 52 (T): CA 59.514 59.514 59.944 -0.430 RESID 52 (T): CB 70.842 70.842 71.112 -0.270 RESID 52 (T): H 9.094 9.094 9.172 -0.078 RESID 53 (L): N 128.005 128.005 125.395 2.610 RESID 53 (L): HA 4.849 4.849 5.114 -0.265 RESID 53 (L): C 175.438 175.438 175.337 0.101 RESID 53 (L): CA 53.344 53.344 53.388 -0.044 RESID 53 (L): CB 45.361 45.361 45.818 -0.457 RESID 53 (L): H 8.769 8.769 8.575 0.194 RESID 54 (D): N 127.245 127.245 125.207 2.038 RESID 54 (D): HA 4.803 4.803 4.838 -0.035 RESID 54 (D): C 176.380 176.380 176.738 -0.358 RESID 54 (D): CA 52.635 52.635 53.639 -1.004 RESID 54 (D): CB 41.425 41.425 42.266 -0.841 RESID 54 (D): H 8.862 8.862 8.803 0.059 RESID 55 (I): N 123.723 123.723 124.765 -1.042 RESID 55 (I): HA 3.550 3.550 3.955 -0.405 RESID 55 (I): C 176.745 176.745 176.759 -0.014 RESID 55 (I): CA 64.418 64.418 62.208 2.210 RESID 55 (I): CB 37.910 37.910 37.433 0.477 RESID 55 (I): H 8.411 8.411 8.753 -0.342 RESID 56 (A): N 122.180 122.180 121.791 0.389 RESID 56 (A): HA 4.197 4.197 4.189 0.008 RESID 56 (A): C 178.897 178.897 178.707 0.190 RESID 56 (A): CA 54.531 54.531 54.336 0.195 RESID 56 (A): CB 18.680 18.680 19.134 -0.454 RESID 56 (A): H 8.176 8.176 8.059 0.117 RESID 57 (S): N 109.857 109.857 111.712 -1.855 RESID 57 (S): HA 4.494 4.494 4.580 -0.086 RESID 57 (S): C 176.008 176.008 175.076 0.932 RESID 57 (S): CA 58.195 58.195 58.745 -0.550 RESID 57 (S): CB 65.489 65.489 65.147 0.342 RESID 57 (S): H 7.524 7.524 8.632 -1.108 RESID 58 (G): N 113.073 113.073 110.939 2.134 RESID 58 (G): C 173.226 173.226 173.525 -0.299 RESID 58 (G): CA 45.959 45.959 45.166 0.793 RESID 58 (G): H 8.529 8.529 8.088 0.441 RESID 59 (E): N 119.049 119.049 118.665 0.384 RESID 59 (E): HA 4.358 4.358 4.550 -0.192 RESID 59 (E): C 175.149 175.149 175.635 -0.486 RESID 59 (E): CA 56.564 56.564 55.054 1.510 RESID 59 (E): CB 32.141 32.141 31.939 0.202 RESID 59 (E): H 7.716 7.716 7.687 0.029 RESID 60 (I): N 123.022 123.022 123.054 -0.032 RESID 60 (I): HA 5.020 5.020 4.344 0.676 RESID 60 (I): C 175.430 175.430 175.549 -0.119 RESID 60 (I): CA 59.819 59.819 60.886 -1.067 RESID 60 (I): CB 38.821 38.821 38.890 -0.069 RESID 60 (I): H 8.270 8.270 8.559 -0.289 RESID 61 (K): N 123.337 123.337 124.255 -0.918 RESID 61 (K): HA 4.784 4.784 4.898 -0.114 RESID 61 (K): C 173.959 173.959 174.157 -0.198 RESID 61 (K): CA 54.059 54.059 54.573 -0.514 RESID 61 (K): CB 35.950 35.950 35.361 0.589 RESID 61 (K): H 8.608 8.608 8.873 -0.265 RESID 62 (K): N 120.975 120.975 120.980 -0.005 RESID 62 (K): HA 5.009 5.009 5.194 -0.185 RESID 62 (K): C 176.663 176.663 175.653 1.010 RESID 62 (K): CA 55.296 55.296 54.936 0.360 RESID 62 (K): CB 34.274 34.274 35.441 -1.167 RESID 62 (K): H 8.377 8.377 8.532 -0.155 RESID 63 (T): N 119.210 119.210 118.655 0.555 RESID 63 (T): HA 4.789 4.789 4.790 -0.001 RESID 63 (T): C 171.618 171.618 172.379 -0.761 RESID 63 (T): CA 60.560 60.560 60.262 0.298 RESID 63 (T): CB 70.354 70.354 71.463 -1.109 RESID 63 (T): H 9.161 9.161 9.071 0.090 RESID 64 (R): N 123.382 123.382 124.570 -1.188 RESID 64 (R): HA 4.334 4.334 5.007 -0.673 RESID 64 (R): C 176.315 176.315 175.395 0.920 RESID 64 (R): CA 56.264 56.264 54.660 1.604 RESID 64 (R): CB 31.797 31.797 31.054 0.743 RESID 64 (R): H 7.681 7.681 8.614 -0.933 RESID 65 (A): N 123.625 123.625 127.175 -3.550 RESID 65 (A): HA 4.729 4.729 4.479 0.250 RESID 65 (A): C 176.171 176.171 175.888 0.283 RESID 65 (A): CA 50.258 50.258 51.152 -0.894 RESID 65 (A): CB 20.725 20.725 19.907 0.818 RESID 65 (A): H 7.712 7.712 8.399 -0.687 RESID 66 (S): N 114.972 114.972 117.423 -2.451 RESID 66 (S): HA 4.431 4.431 4.357 0.074 RESID 66 (S): C 174.716 174.716 173.888 0.828 RESID 66 (S): CA 59.415 59.415 59.608 -0.193 RESID 66 (S): CB 64.509 64.509 63.977 0.532 RESID 66 (S): H 8.722 8.722 8.425 0.297 RESID 67 (Y): N 114.592 114.592 112.383 2.209 RESID 67 (Y): HA 5.009 5.009 5.076 -0.067 RESID 67 (Y): C 172.925 172.925 173.703 -0.778 RESID 67 (Y): CA 56.689 56.689 55.598 1.091 RESID 67 (Y): CB 41.056 41.056 39.931 1.125 RESID 67 (Y): H 6.904 6.904 6.938 -0.034 RESID 68 (I): N 118.500 118.500 118.102 0.398 RESID 68 (I): HA 5.028 5.028 4.444 0.584 RESID 68 (I): C 173.774 173.774 175.240 -1.466 RESID 68 (I): CA 59.757 59.757 60.620 -0.863 RESID 68 (I): CB 40.456 40.456 39.190 1.266 RESID 68 (I): H 8.740 8.740 8.728 0.012 RESID 69 (Y): N 128.743 128.743 125.850 2.893 RESID 69 (Y): HA 5.947 5.947 5.546 0.401 RESID 69 (Y): C 173.785 173.785 173.551 0.234 RESID 69 (Y): CA 55.555 55.555 56.751 -1.196 RESID 69 (Y): CB 43.769 43.769 43.190 0.579 RESID 69 (Y): H 9.214 9.214 9.260 -0.046 RESID 70 (R): N 122.730 122.730 123.823 -1.093 RESID 70 (R): HA 5.215 5.215 5.580 -0.365 RESID 70 (R): C 172.672 172.672 173.754 -1.082 RESID 70 (R): CA 53.893 53.893 54.462 -0.569 RESID 70 (R): CB 34.568 34.568 35.080 -0.512 RESID 70 (R): H 8.670 8.670 8.883 -0.213 RESID 71 (E): N 115.712 115.712 119.175 -3.463 RESID 71 (E): HA 4.787 4.787 4.973 -0.186 RESID 71 (E): C 173.914 173.914 174.343 -0.429 RESID 71 (E): CA 54.946 54.946 55.146 -0.200 RESID 71 (E): CB 33.208 33.208 33.938 -0.730 RESID 71 (E): H 8.130 8.130 9.363 -1.233 RESID 72 (K): N 125.480 125.480 120.857 4.623 RESID 72 (K): HA 4.271 4.271 4.580 -0.309 RESID 72 (K): C 176.524 176.524 175.961 0.563 RESID 72 (K): CA 56.247 56.247 55.307 0.940 RESID 72 (K): CB 32.695 32.695 33.723 -1.028 RESID 72 (K): H 8.631 8.631 8.358 0.273 RESID 73 (V): N 118.481 118.481 119.000 -0.519 RESID 73 (V): HA 4.605 4.605 4.619 -0.014 RESID 73 (V): C 174.990 174.990 175.184 -0.194 RESID 73 (V): CA 59.921 59.921 60.551 -0.630 RESID 73 (V): CB 36.292 36.292 35.923 0.369 RESID 73 (V): H 8.097 8.097 8.236 -0.139 RESID 74 (E): N 120.820 120.820 122.008 -1.188 RESID 74 (E): HA 4.208 4.208 4.395 -0.187 RESID 74 (E): C 177.494 177.494 176.390 1.104 RESID 74 (E): CA 59.862 59.862 57.488 2.374 RESID 74 (E): CB 31.060 31.060 30.135 0.925 RESID 74 (E): H 8.321 8.321 8.722 -0.401 RESID 75 (K): N 117.911 117.911 118.691 -0.780 RESID 75 (K): HA 5.233 5.233 5.247 -0.014 RESID 75 (K): C 175.100 175.100 175.117 -0.017 RESID 75 (K): CA 55.133 55.133 54.964 0.169 RESID 75 (K): CB 36.248 36.248 35.295 0.953 RESID 75 (K): H 7.897 7.897 7.533 0.364 RESID 76 (L): N 116.247 116.247 123.726 -7.479 RESID 76 (L): HA 4.502 4.502 4.685 -0.183 RESID 76 (L): C 174.565 174.565 174.229 0.336 RESID 76 (L): CA 52.510 52.510 53.625 -1.115 RESID 76 (L): CB 45.587 45.587 47.454 -1.867 RESID 76 (L): H 8.211 8.211 9.049 -0.838 RESID 77 (I): N 119.377 119.377 121.062 -1.685 RESID 77 (I): HA 4.515 4.515 4.868 -0.353 RESID 77 (I): C 174.611 174.611 174.305 0.306 RESID 77 (I): CA 59.306 59.306 59.942 -0.636 RESID 77 (I): CB 37.990 37.990 40.279 -2.289 RESID 77 (I): H 9.119 9.119 9.057 0.062 RESID 78 (E): N 126.373 126.373 128.055 -1.682 RESID 78 (E): HA 4.984 4.984 5.139 -0.155 RESID 78 (E): C 175.253 175.253 175.276 -0.023 RESID 78 (E): CA 54.562 54.562 54.777 -0.215 RESID 78 (E): CB 32.412 32.412 32.288 0.124 RESID 78 (E): H 9.290 9.290 8.870 0.420 RESID 79 (I): N 131.308 131.308 127.722 3.586 RESID 79 (I): HA 4.494 4.494 4.679 -0.185 RESID 79 (I): C 174.702 174.702 174.570 0.132 RESID 79 (I): CA 60.736 60.736 60.186 0.550 RESID 79 (I): CB 39.745 39.745 39.992 -0.247 RESID 79 (I): H 9.425 9.425 8.941 0.484 RESID 80 (K): N 127.244 127.244 126.700 0.544 RESID 80 (K): HA 4.706 4.706 5.054 -0.348 RESID 80 (K): C 175.915 175.915 175.728 0.187 RESID 80 (K): CA 55.745 55.745 54.882 0.863 RESID 80 (K): CB 33.514 33.514 35.174 -1.660 RESID 80 (K): H 8.694 8.694 8.817 -0.123 RESID 81 (L): N 122.828 122.828 124.360 -1.532 RESID 81 (L): HA 5.339 5.339 4.897 0.442 RESID 81 (L): C 180.194 180.194 177.995 2.199 RESID 81 (L): CA 53.341 53.341 53.578 -0.237 RESID 81 (L): CB 43.783 43.783 43.718 0.065 RESID 81 (L): H 8.525 8.525 9.215 -0.690 RESID 82 (S): N 120.136 120.136 117.965 2.171 RESID 82 (S): HA 4.136 4.136 4.347 -0.211 RESID 82 (S): C 174.725 174.725 175.757 -1.032 RESID 82 (S): CA 61.236 61.236 60.676 0.560 RESID 82 (S): CB 62.671 62.671 63.144 -0.472 RESID 82 (S): H 9.685 9.685 9.079 0.606 RESID 83 (S): N 113.367 113.367 115.084 -1.717 RESID 83 (S): HA 4.285 4.285 4.448 -0.163 RESID 83 (S): C 175.532 175.532 175.321 0.211 RESID 83 (S): CA 57.503 57.503 59.496 -1.994 RESID 83 (S): CB 63.300 63.300 64.057 -0.757 RESID 83 (S): H 7.569 7.569 8.525 -0.956 RESID 84 (G): N 109.143 109.143 107.064 2.079 RESID 84 (G): C 173.852 173.852 174.322 -0.470 RESID 84 (G): CA 44.914 44.914 44.810 0.104 RESID 84 (G): H 8.071 8.071 8.195 -0.124 RESID 85 (Y): N 119.419 119.419 120.385 -0.966 RESID 85 (Y): HA 4.666 4.666 4.685 -0.019 RESID 85 (Y): C 173.825 173.825 174.102 -0.277 RESID 85 (Y): CA 57.055 57.055 57.754 -0.699 RESID 85 (Y): CB 39.769 39.769 40.020 -0.251 RESID 85 (Y): H 6.740 6.740 7.854 -1.114 RESID 86 (S): N 115.074 115.074 115.473 -0.399 RESID 86 (S): HA 5.298 5.298 5.262 0.036 RESID 86 (S): C 172.621 172.621 172.714 -0.093 RESID 86 (S): CA 56.852 56.852 57.025 -0.173 RESID 86 (S): CB 65.893 65.893 66.186 -0.293 RESID 86 (S): H 8.166 8.166 7.678 0.488 RESID 87 (L): N 124.037 124.037 122.161 1.876 RESID 87 (L): HA 4.546 4.546 4.717 -0.171 RESID 87 (L): C 172.624 172.624 174.924 -2.300 RESID 87 (L): CA 54.054 54.054 54.299 -0.245 RESID 87 (L): CB 45.297 45.297 46.350 -1.053 RESID 87 (L): H 8.874 8.874 8.886 -0.012 RESID 88 (K): N 126.211 126.211 126.400 -0.189 RESID 88 (K): HA 5.377 5.377 5.222 0.155 RESID 88 (K): C 175.184 175.184 174.967 0.217 RESID 88 (K): CA 55.626 55.626 55.347 0.279 RESID 88 (K): CB 33.740 33.740 33.630 0.110 RESID 88 (K): H 8.681 8.681 8.917 -0.236 RESID 89 (V): N 113.995 113.995 120.200 -6.205 RESID 89 (V): HA 5.316 5.316 4.889 0.427 RESID 89 (V): C 174.931 174.931 174.767 0.164 RESID 89 (V): CA 57.727 57.727 58.911 -1.185 RESID 89 (V): CB 37.167 37.167 35.458 1.710 RESID 89 (V): H 8.614 8.614 9.083 -0.469 RESID 90 (T): N 110.896 110.896 114.727 -3.831 RESID 90 (T): HA 4.356 4.356 4.655 -0.299 RESID 90 (T): C 173.950 173.950 175.052 -1.102 RESID 90 (T): CA 60.794 60.794 60.053 0.740 RESID 90 (T): CB 67.685 67.685 68.130 -0.445 RESID 90 (T): H 8.329 8.329 8.254 0.075 RESID 91 (P): HA 4.148 4.148 4.245 -0.097 RESID 91 (P): C 176.265 176.265 178.137 -1.872 RESID 91 (P): CA 66.409 66.409 65.370 1.039 RESID 91 (P): CB 32.068 32.068 31.591 0.477 RESID 92 (S): N 106.310 106.310 111.411 -5.101 RESID 92 (S): HA 4.469 4.469 4.300 0.169 RESID 92 (S): C 173.883 173.883 174.738 -0.855 RESID 92 (S): CA 57.301 57.301 58.300 -0.999 RESID 92 (S): CB 63.470 63.470 62.791 0.679 RESID 92 (S): H 7.636 7.636 8.049 -0.413 RESID 93 (H): N 127.779 127.779 124.760 3.019 RESID 93 (H): HA 4.383 4.383 4.450 -0.067 RESID 93 (H): C 173.836 173.836 173.294 0.542 RESID 93 (H): CA 55.722 55.722 54.914 0.808 RESID 93 (H): CB 33.069 33.069 30.017 3.052 RESID 93 (H): H 8.035 8.035 7.614 0.421 RESID 94 (P): HA 4.266 4.266 4.248 0.018 RESID 94 (P): C 175.370 175.370 175.104 0.266 RESID 94 (P): CA 62.587 62.587 62.766 -0.179 RESID 94 (P): CB 32.600 32.600 31.624 0.976 RESID 95 (V): N 127.151 127.151 123.927 3.224 RESID 95 (V): HA 4.364 4.364 4.391 -0.027 RESID 95 (V): C 174.196 174.196 175.492 -1.296 RESID 95 (V): CA 61.493 61.493 61.104 0.389 RESID 95 (V): CB 34.238 34.238 34.294 -0.056 RESID 95 (V): H 9.618 9.618 8.930 0.688 RESID 96 (L): N 130.214 130.214 128.537 1.677 RESID 96 (L): HA 3.929 3.929 4.482 -0.553 RESID 96 (L): C 174.013 174.013 174.909 -0.896 RESID 96 (L): CA 54.977 54.977 54.441 0.536 RESID 96 (L): CB 40.168 40.168 42.193 -2.025 RESID 96 (L): H 8.563 8.563 8.863 -0.300 RESID 97 (L): N 128.193 128.193 127.374 0.819 RESID 97 (L): HA 5.549 5.549 5.249 0.300 RESID 97 (L): C 176.507 176.507 175.114 1.393 RESID 97 (L): CA 52.530 52.530 53.646 -1.116 RESID 97 (L): CB 45.894 45.894 45.949 -0.055 RESID 97 (L): H 8.817 8.817 9.042 -0.225 RESID 98 (F): N 118.850 118.850 124.155 -5.305 RESID 98 (F): HA 4.825 4.825 5.043 -0.218 RESID 98 (F): C 175.879 175.879 174.589 1.290 RESID 98 (F): CA 56.573 56.573 56.971 -0.398 RESID 98 (F): CB 39.816 39.816 39.763 0.054 RESID 98 (F): H 8.029 8.029 8.667 -0.638 RESID 99 (R): N 131.780 131.780 126.557 5.223 RESID 99 (R): HA 4.349 4.349 4.401 -0.052 RESID 99 (R): C 173.886 173.886 175.346 -1.460 RESID 99 (R): CA 55.670 55.670 54.118 1.552 RESID 99 (R): CB 31.427 31.427 28.760 2.667 RESID 99 (R): H 8.293 8.293 8.289 0.004 RESID 100 (D): N 122.005 122.005 118.872 3.133 RESID 100 (D): HA 4.140 4.140 4.228 -0.088 RESID 100 (D): C 174.790 174.790 175.481 -0.691 RESID 100 (D): CA 54.491 54.491 55.374 -0.883 RESID 100 (D): CB 39.085 39.085 40.804 -1.719 RESID 100 (D): H 8.079 8.079 8.443 -0.364 RESID 101 (G): N 104.639 104.639 102.904 1.735 RESID 101 (G): C 172.482 172.482 171.895 0.587 RESID 101 (G): CA 43.322 43.322 43.822 -0.499 RESID 101 (G): H 5.574 5.574 7.178 -1.604 RESID 102 (L): N 120.747 120.747 120.518 0.229 RESID 102 (L): HA 4.612 4.612 4.418 0.194 RESID 102 (L): C 177.127 177.127 176.698 0.429 RESID 102 (L): CA 55.166 55.166 55.493 -0.327 RESID 102 (L): CB 41.706 41.706 41.358 0.347 RESID 102 (L): H 8.180 8.180 8.349 -0.169 RESID 103 (Q): N 122.509 122.509 121.092 1.417 RESID 103 (Q): HA 4.365 4.365 4.496 -0.131 RESID 103 (Q): C 173.389 173.389 173.865 -0.476 RESID 103 (Q): CA 54.601 54.601 53.809 0.792 RESID 103 (Q): CB 33.163 33.163 31.459 1.704 RESID 103 (Q): H 8.769 8.769 8.320 0.449 RESID 104 (W): N 123.852 123.852 124.154 -0.302 RESID 104 (W): HA 5.022 5.022 5.210 -0.188 RESID 104 (W): C 176.621 176.621 176.280 0.341 RESID 104 (W): CA 55.603 55.603 56.575 -0.972 RESID 104 (W): CB 29.791 29.791 30.649 -0.858 RESID 104 (W): H 8.424 8.424 8.727 -0.303 RESID 105 (V): N 128.055 128.055 124.146 3.909 RESID 105 (V): HA 4.619 4.619 4.580 0.039 RESID 105 (V): C 173.117 173.117 174.143 -1.026 RESID 105 (V): CA 59.144 59.144 58.680 0.464 RESID 105 (V): CB 36.577 36.577 34.890 1.687 RESID 105 (V): H 9.514 9.514 9.077 0.437 RESID 106 (P): HA 4.073 4.073 4.531 -0.458 RESID 106 (P): C 177.975 177.975 177.918 0.057 RESID 106 (P): CA 63.186 63.186 62.294 0.892 RESID 106 (P): CB 32.288 32.288 32.206 0.082 RESID 107 (A): N 126.217 126.217 127.401 -1.184 RESID 107 (A): HA 3.912 3.912 3.950 -0.038 RESID 107 (A): C 178.663 178.663 179.617 -0.954 RESID 107 (A): CA 55.744 55.744 54.986 0.758 RESID 107 (A): CB 19.902 19.902 18.486 1.416 RESID 107 (A): H 8.580 8.580 8.367 0.213 RESID 108 (A): N 114.533 114.533 119.683 -5.150 RESID 108 (A): HA 3.943 3.943 4.077 -0.134 RESID 108 (A): C 178.282 178.282 178.613 -0.331 RESID 108 (A): CA 54.047 54.047 54.204 -0.157 RESID 108 (A): CB 19.190 19.190 18.771 0.419 RESID 108 (A): H 8.445 8.445 8.117 0.328 RESID 109 (E): N 115.391 115.391 115.112 0.279 RESID 109 (E): HA 4.238 4.238 4.541 -0.303 RESID 109 (E): C 176.332 176.332 175.590 0.742 RESID 109 (E): CA 55.541 55.541 55.607 -0.066 RESID 109 (E): CB 30.400 30.400 31.088 -0.688 RESID 109 (E): H 8.442 8.442 8.113 0.329 RESID 110 (V): N 123.841 123.841 120.381 3.460 RESID 110 (V): HA 3.702 3.702 4.106 -0.404 RESID 110 (V): C 174.370 174.370 175.826 -1.456 RESID 110 (V): CA 63.731 63.731 62.931 0.800 RESID 110 (V): CB 31.337 31.337 32.619 -1.282 RESID 110 (V): H 7.415 7.415 7.240 0.175 RESID 111 (K): N 127.429 127.429 125.909 1.520 RESID 111 (K): HA 4.859 4.859 4.821 0.038 RESID 111 (K): C 173.545 173.545 174.134 -0.589 RESID 111 (K): CA 52.966 52.966 52.390 0.576 RESID 111 (K): CB 33.950 33.950 32.712 1.238 RESID 111 (K): H 9.357 9.357 8.903 0.454 RESID 112 (P): HA 3.947 3.947 4.344 -0.397 RESID 112 (P): C 177.352 177.352 177.568 -0.216 RESID 112 (P): CA 63.794 63.794 64.334 -0.540 RESID 112 (P): CB 30.987 30.987 31.228 -0.241 RESID 113 (G): N 114.201 114.201 113.332 0.869 RESID 113 (G): C 175.631 175.631 174.542 1.089 RESID 113 (G): CA 45.040 45.040 44.727 0.313 RESID 113 (G): H 8.959 8.959 8.669 0.290 RESID 114 (D): N 120.196 120.196 120.889 -0.693 RESID 114 (D): HA 4.793 4.793 4.726 0.067 RESID 114 (D): C 174.294 174.294 175.111 -0.817 RESID 114 (D): CA 55.690 55.690 55.280 0.410 RESID 114 (D): CB 42.859 42.859 42.576 0.283 RESID 114 (D): H 7.969 7.969 7.805 0.164 RESID 115 (V): N 118.255 118.255 119.843 -1.588 RESID 115 (V): HA 4.633 4.633 5.028 -0.395 RESID 115 (V): C 174.847 174.847 174.826 0.021 RESID 115 (V): CA 61.329 61.329 60.583 0.746 RESID 115 (V): CB 34.050 34.050 33.764 0.285 RESID 115 (V): H 9.226 9.226 8.325 0.901 RESID 116 (V): N 126.711 126.711 129.103 -2.392 RESID 116 (V): HA 4.610 4.610 4.808 -0.198 RESID 116 (V): C 175.688 175.688 175.416 0.272 RESID 116 (V): CA 60.962 60.962 60.798 0.164 RESID 116 (V): CB 33.333 33.333 33.914 -0.581 RESID 116 (V): H 8.953 8.953 9.173 -0.220 RESID 117 (V): N 127.277 127.277 123.763 3.514 RESID 117 (V): HA 4.421 4.421 4.710 -0.289 RESID 117 (V): C 175.254 175.254 175.641 -0.387 RESID 117 (V): CA 62.522 62.522 61.096 1.426 RESID 117 (V): CB 32.997 32.997 32.579 0.418 RESID 117 (V): H 8.095 8.095 8.579 -0.484 RESID 118 (G): N 114.178 114.178 113.538 0.640 RESID 118 (G): C 172.131 172.131 171.990 0.141 RESID 118 (G): CA 43.859 43.859 45.508 -1.649 RESID 118 (G): H 8.672 8.672 8.582 0.090 RESID 119 (V): N 115.050 115.050 119.920 -4.870 RESID 119 (V): HA 4.710 4.710 4.588 0.122 RESID 119 (V): C 176.094 176.094 174.284 1.810 RESID 119 (V): CA 59.556 59.556 59.045 0.511 RESID 119 (V): CB 33.825 33.825 36.038 -2.213 RESID 119 (V): H 8.878 8.878 8.056 0.822 RESID 120 (R): N 122.088 122.088 124.685 -2.597 RESID 120 (R): HA 4.083 4.083 4.136 -0.053 RESID 120 (R): CA 57.109 57.109 56.884 0.225 RESID 120 (R): CB 30.333 30.333 30.378 -0.045 RESID 120 (R): H 8.074 8.074 8.294 -0.220 RESID 122 (E): HA 3.847 3.847 3.975 -0.128 RESID 122 (E): C 177.588 177.588 178.654 -1.066 RESID 122 (E): CA 58.484 58.484 59.020 -0.536 RESID 122 (E): CB 29.328 29.328 28.635 0.693 RESID 123 (V): N 117.684 117.684 119.055 -1.371 RESID 123 (V): HA 3.552 3.552 3.855 -0.303 RESID 123 (V): C 176.621 176.621 176.662 -0.041 RESID 123 (V): CA 64.512 64.512 64.024 0.488 RESID 123 (V): CB 31.373 31.373 31.438 -0.065 RESID 123 (V): H 7.478 7.478 7.574 -0.096 RESID 124 (L): HA 3.541 3.541 4.052 -0.511 RESID 124 (L): CA 56.172 56.172 56.537 -0.365 RESID 124 (L): CB 41.018 41.018 41.618 -0.600 RESID 125 (R): N 115.731 115.731 119.133 -3.402 RESID 125 (R): HA 4.079 4.079 4.274 -0.195 RESID 125 (R): CA 56.395 56.395 57.000 -0.605 RESID 125 (R): CB 30.616 30.616 32.956 -2.340 RESID 125 (R): H 7.309 7.309 7.847 -0.538 RESID 128 (I): HA 4.259 4.259 4.200 0.059 RESID 128 (I): C 175.364 175.364 176.182 -0.818 RESID 128 (I): CA 60.258 60.258 60.907 -0.649 RESID 128 (I): CB 39.468 39.468 38.822 0.646 RESID 129 (I): N 124.348 124.348 123.025 1.323 RESID 129 (I): HA 4.134 4.134 4.199 -0.065 RESID 129 (I): C 175.405 175.405 175.266 0.139 RESID 129 (I): CA 61.037 61.037 61.871 -0.834 RESID 129 (I): CB 38.665 38.665 38.133 0.532 RESID 129 (I): H 8.144 8.144 8.119 0.025 RESID 130 (S): N 119.415 119.415 121.120 -1.705 RESID 130 (S): HA 4.556 4.556 4.807 -0.251 RESID 130 (S): C 173.783 173.783 172.921 0.862 RESID 130 (S): CA 57.557 57.557 57.661 -0.104 RESID 130 (S): CB 64.702 64.702 65.453 -0.751 RESID 130 (S): H 8.042 8.042 8.582 -0.540 RESID 131 (K): N 122.113 122.113 119.347 2.766 RESID 131 (K): HA 4.251 4.251 4.537 -0.286 RESID 131 (K): CA 57.112 57.112 55.794 1.318 RESID 131 (K): CB 33.030 33.030 34.202 -1.172 RESID 131 (K): H 8.188 8.188 8.241 -0.053 RESID 132 (G): N 110.137 110.137 107.011 3.126 RESID 132 (G): C 173.028 173.028 174.609 -1.581 RESID 132 (G): CA 45.721 45.721 45.339 0.382 RESID 132 (G): H 8.434 8.434 8.758 -0.324 RESID 133 (E): N 121.480 121.480 120.228 1.252 RESID 133 (E): HA 4.260 4.260 4.374 -0.114 RESID 133 (E): C 175.341 175.341 175.589 -0.248 RESID 133 (E): CA 55.948 55.948 54.196 1.752 RESID 133 (E): CB 30.426 30.426 27.805 2.621 RESID 133 (E): H 7.586 7.586 8.241 -0.655 RESID 134 (L): HA 4.506 4.506 4.251 0.255 RESID 134 (L): C 175.688 175.688 176.384 -0.696 RESID 134 (L): CA 54.483 54.483 55.104 -0.621 RESID 134 (L): CB 42.588 42.588 42.134 0.454 RESID 135 (E): N 122.400 122.400 122.893 -0.493 RESID 135 (E): HA 4.086 4.086 4.203 -0.117 RESID 135 (E): C 173.258 173.258 174.005 -0.747 RESID 135 (E): CA 54.246 54.246 54.074 0.172 RESID 135 (E): CB 33.148 33.148 33.235 -0.087 RESID 135 (E): H 8.459 8.459 8.052 0.407 RESID 136 (F): N 123.681 123.681 120.187 3.494 RESID 136 (F): HA 4.888 4.888 5.482 -0.594 RESID 136 (F): C 175.369 175.369 175.527 -0.158 RESID 136 (F): CA 55.810 55.810 56.601 -0.791 RESID 136 (F): CB 39.621 39.621 42.106 -2.485 RESID 136 (F): H 8.176 8.176 8.238 -0.062 RESID 137 (H): N 124.198 124.198 122.273 1.925 RESID 137 (H): HA 4.656 4.656 4.967 -0.311 RESID 137 (H): C 174.401 174.401 173.560 0.841 RESID 137 (H): CA 54.621 54.621 54.494 0.127 RESID 137 (H): CB 34.658 34.658 34.105 0.553 RESID 137 (H): H 9.385 9.385 9.070 0.315 RESID 138 (E): N 125.695 125.695 125.655 0.040 RESID 138 (E): HA 4.596 4.596 4.831 -0.235 RESID 138 (E): C 176.395 176.395 175.576 0.819 RESID 138 (E): CA 56.986 56.986 55.551 1.435 RESID 138 (E): CB 31.092 31.092 31.293 -0.201 RESID 138 (E): H 8.687 8.687 8.869 -0.182 RESID 139 (V): N 125.638 125.638 126.261 -0.623 RESID 139 (V): HA 4.041 4.041 4.115 -0.074 RESID 139 (V): C 176.776 176.776 176.046 0.730 RESID 139 (V): CA 63.541 63.541 63.640 -0.099 RESID 139 (V): CB 31.861 31.861 31.083 0.778 RESID 139 (V): H 9.167 9.167 8.774 0.393 RESID 140 (S): N 127.375 127.375 123.418 3.957 RESID 140 (S): HA 4.505 4.505 4.358 0.147 RESID 140 (S): C 174.469 174.469 174.810 -0.341 RESID 140 (S): CA 59.725 59.725 60.080 -0.355 RESID 140 (S): CB 64.262 64.262 63.630 0.632 RESID 140 (S): H 9.574 9.574 9.035 0.539 RESID 141 (S): N 112.596 112.596 110.928 1.668 RESID 141 (S): HA 4.499 4.499 4.672 -0.173 RESID 141 (S): C 171.496 171.496 172.124 -0.628 RESID 141 (S): CA 58.020 58.020 57.849 0.172 RESID 141 (S): CB 64.809 64.809 64.719 0.090 RESID 141 (S): H 7.633 7.633 7.578 0.055 RESID 142 (V): N 120.003 120.003 117.123 2.880 RESID 142 (V): HA 5.085 5.085 5.360 -0.275 RESID 142 (V): C 174.988 174.988 174.470 0.518 RESID 142 (V): CA 61.126 61.126 59.495 1.631 RESID 142 (V): CB 35.465 35.465 36.249 -0.784 RESID 142 (V): H 8.332 8.332 8.369 -0.037 RESID 143 (R): N 122.539 122.539 121.708 0.831 RESID 143 (R): HA 4.728 4.728 4.744 -0.016 RESID 143 (R): C 173.524 173.524 173.683 -0.159 RESID 143 (R): CA 54.768 54.768 54.562 0.206 RESID 143 (R): CB 33.835 33.835 33.115 0.720 RESID 143 (R): H 8.437 8.437 8.871 -0.434 RESID 144 (I): N 122.940 122.940 122.379 0.561 RESID 144 (I): HA 4.741 4.741 4.891 -0.150 RESID 144 (I): C 176.564 176.564 176.164 0.400 RESID 144 (I): CA 60.667 60.667 60.834 -0.167 RESID 144 (I): CB 38.329 38.329 39.206 -0.877 RESID 144 (I): H 8.398 8.398 8.436 -0.038 RESID 145 (I): N 122.362 122.362 122.749 -0.387 RESID 145 (I): HA 4.671 4.671 4.684 -0.013 RESID 145 (I): C 175.094 175.094 174.470 0.624 RESID 145 (I): CA 59.016 59.016 59.380 -0.364 RESID 145 (I): CB 41.387 41.387 41.992 -0.605 RESID 145 (I): H 9.176 9.176 9.158 0.018 RESID 146 (D): N 122.990 122.990 126.170 -3.180 RESID 146 (D): HA 4.560 4.560 5.065 -0.505 RESID 146 (D): C 175.190 175.190 175.503 -0.313 RESID 146 (D): CA 55.437 55.437 54.796 0.641 RESID 146 (D): CB 41.088 41.088 40.431 0.657 RESID 146 (D): H 8.390 8.390 8.651 -0.261 RESID 147 (Y): N 125.108 125.108 123.995 1.113 RESID 147 (Y): HA 4.520 4.520 4.403 0.117 RESID 147 (Y): C 174.060 174.060 175.971 -1.911 RESID 147 (Y): CA 59.911 59.911 59.353 0.557 RESID 147 (Y): CB 42.677 42.677 39.034 3.643 RESID 147 (Y): H 8.396 8.396 8.077 0.319 RESID 148 (N): N 118.814 118.814 117.518 1.296 RESID 148 (N): HA 4.491 4.491 4.420 0.071 RESID 148 (N): C 173.649 173.649 173.749 -0.100 RESID 148 (N): CA 53.953 53.953 54.577 -0.624 RESID 148 (N): CB 37.436 37.436 37.770 -0.334 RESID 148 (N): H 8.863 8.863 8.071 0.792 RESID 149 (N): N 116.893 116.893 116.185 0.708 RESID 149 (N): HA 4.122 4.122 4.901 -0.779 RESID 149 (N): C 173.934 173.934 173.318 0.616 RESID 149 (N): CA 51.636 51.636 51.786 -0.150 RESID 149 (N): CB 40.339 40.339 41.386 -1.047 RESID 149 (N): H 7.585 7.585 7.900 -0.315 RESID 150 (W): N 120.709 120.709 119.870 0.839 RESID 150 (W): HA 4.678 4.678 5.189 -0.511 RESID 150 (W): C 177.334 177.334 176.381 0.953 RESID 150 (W): CA 57.233 57.233 57.866 -0.633 RESID 150 (W): CB 31.258 31.258 30.386 0.872 RESID 150 (W): H 9.263 9.263 8.387 0.876 RESID 151 (V): N 123.128 123.128 116.084 7.044 RESID 151 (V): HA 4.979 4.979 5.151 -0.172 RESID 151 (V): C 174.470 174.470 174.279 0.191 RESID 151 (V): CA 59.841 59.841 59.583 0.258 RESID 151 (V): CB 33.993 33.993 34.946 -0.953 RESID 151 (V): H 9.823 9.823 9.371 0.452 RESID 152 (Y): N 116.381 116.381 118.963 -2.582 RESID 152 (Y): HA 5.641 5.641 5.795 -0.154 RESID 152 (Y): C 175.174 175.174 174.034 1.140 RESID 152 (Y): CA 56.937 56.937 54.777 2.160 RESID 152 (Y): CB 46.572 46.572 42.153 4.419 RESID 152 (Y): H 8.845 8.845 9.360 -0.515 RESID 153 (D): N 115.132 115.132 119.580 -4.448 RESID 153 (D): HA 4.942 4.942 5.119 -0.177 RESID 153 (D): CA 53.483 53.483 53.251 0.232 RESID 153 (D): CB 45.493 45.493 45.772 -0.279 RESID 153 (D): H 9.159 9.159 9.192 -0.033 RESID 154 (L): N 125.403 125.403 123.725 1.678 RESID 154 (L): HA 4.769 4.769 4.656 0.113 RESID 154 (L): C 174.350 174.350 175.080 -0.730 RESID 154 (L): CA 53.766 53.766 53.699 0.067 RESID 154 (L): CB 44.007 44.007 44.171 -0.164 RESID 154 (L): H 7.726 7.726 8.720 -0.994 RESID 155 (V): N 123.814 123.814 126.004 -2.190 RESID 155 (V): HA 3.325 3.325 4.159 -0.834 RESID 155 (V): C 171.326 171.326 174.304 -2.978 RESID 155 (V): CA 65.594 65.594 61.913 3.680 RESID 155 (V): CB 31.323 31.323 32.722 -1.399 RESID 155 (V): H 7.987 7.987 8.883 -0.896 RESID 156 (I): N 129.817 129.817 126.749 3.068 RESID 156 (I): HA 4.590 4.590 4.592 -0.002 RESID 156 (I): CA 56.221 56.221 56.932 -0.711 RESID 156 (I): CB 37.152 37.152 37.607 -0.455 RESID 156 (I): H 8.405 8.405 8.402 0.003 RESID 157 (P): HA 3.960 3.960 4.058 -0.098 RESID 157 (P): C 177.753 177.753 177.800 -0.047 RESID 157 (P): CA 64.867 64.867 64.756 0.111 RESID 157 (P): CB 32.242 32.242 31.956 0.286 RESID 158 (E): N 114.041 114.041 118.800 -4.759 RESID 158 (E): HA 3.798 3.798 4.081 -0.283 RESID 158 (E): C 177.331 177.331 176.948 0.383 RESID 158 (E): CA 60.352 60.352 58.456 1.896 RESID 158 (E): CB 29.790 29.790 29.817 -0.027 RESID 158 (E): H 8.514 8.514 8.721 -0.207 RESID 159 (T): HA 4.293 4.293 4.553 -0.260 RESID 159 (T): CA 61.164 61.164 61.772 -0.608 RESID 159 (T): CB 69.357 69.357 70.375 -1.018 RESID 160 (H): HA 4.558 4.558 4.305 0.253 RESID 160 (H): CA 56.471 56.471 58.109 -1.638 RESID 160 (H): CB 26.949 26.949 26.865 0.084 RESID 161 (N): N 112.009 112.009 113.713 -1.704 RESID 161 (N): HA 5.495 5.495 5.810 -0.315 RESID 161 (N): C 172.784 172.784 173.145 -0.361 RESID 161 (N): CA 53.627 53.627 52.217 1.410 RESID 161 (N): CB 43.014 43.014 42.843 0.171 RESID 161 (N): H 7.409 7.409 7.686 -0.277 RESID 162 (F): N 117.936 117.936 116.469 1.467 RESID 162 (F): HA 5.669 5.669 5.760 -0.091 RESID 162 (F): C 172.062 172.062 173.291 -1.229 RESID 162 (F): CA 55.767 55.767 55.782 -0.015 RESID 162 (F): CB 42.015 42.015 42.512 -0.497 RESID 162 (F): H 9.122 9.122 9.164 -0.042 RESID 163 (I): N 118.944 118.944 120.976 -2.032 RESID 163 (I): HA 4.525 4.525 4.804 -0.279 RESID 163 (I): C 175.944 175.944 175.831 0.113 RESID 163 (I): CA 60.419 60.419 59.877 0.542 RESID 163 (I): CB 39.099 39.099 40.943 -1.844 RESID 163 (I): H 8.138 8.138 8.289 -0.151 RESID 164 (A): N 130.875 130.875 129.566 1.309 RESID 164 (A): HA 4.626 4.626 4.824 -0.198 RESID 164 (A): C 176.524 176.524 176.767 -0.243 RESID 164 (A): CA 50.869 50.869 49.931 0.938 RESID 164 (A): CB 18.245 18.245 18.666 -0.421 RESID 164 (A): H 8.855 8.855 8.669 0.186 RESID 165 (P): HA 4.055 4.055 4.210 -0.155 RESID 165 (P): C 175.696 175.696 176.958 -1.262 RESID 165 (P): CA 65.412 65.412 65.051 0.361 RESID 165 (P): CB 31.471 31.471 31.614 -0.143 RESID 166 (N): N 110.242 110.242 115.062 -4.820 RESID 166 (N): HA 4.406 4.406 4.367 0.039 RESID 166 (N): C 175.829 175.829 175.970 -0.141 RESID 166 (N): CA 51.700 51.700 53.980 -2.280 RESID 166 (N): CB 36.810 36.810 38.599 -1.789 RESID 166 (N): H 7.110 7.110 8.296 -1.186 RESID 167 (G): N 107.896 107.896 107.597 0.299 RESID 167 (G): C 174.016 174.016 174.025 -0.009 RESID 167 (G): CA 44.914 44.914 45.064 -0.150 RESID 167 (G): H 8.382 8.382 8.057 0.325 RESID 168 (L): N 118.313 118.313 121.578 -3.265 RESID 168 (L): HA 4.056 4.056 4.412 -0.356 RESID 168 (L): C 175.183 175.183 176.116 -0.933 RESID 168 (L): CA 55.870 55.870 55.069 0.801 RESID 168 (L): CB 40.912 40.912 42.572 -1.660 RESID 168 (L): H 7.253 7.253 7.586 -0.333 RESID 169 (V): HA 4.140 4.140 4.619 -0.479 RESID 169 (V): C 175.014 175.014 174.382 0.632 RESID 169 (V): CA 62.028 62.028 60.395 1.633 RESID 169 (V): CB 31.514 31.514 33.501 -1.987 RESID 170 (L): N 130.247 130.247 128.465 1.782 RESID 170 (L): HA 4.730 4.730 4.979 -0.249 RESID 170 (L): CA 53.221 53.221 53.270 -0.049 RESID 170 (L): CB 41.853 41.853 44.169 -2.316 RESID 170 (L): H 8.994 8.994 9.113 -0.119 RESID 171 (H): HA 4.565 4.565 4.928 -0.363 RESID 171 (H): CA 55.528 55.528 55.643 -0.115 RESID 172 (N): N 125.325 125.325 124.657 0.668 RESID 172 (N): HA 4.714 4.714 4.933 -0.219 RESID 172 (N): CA 55.849 55.849 54.168 1.681 RESID 172 (N): H 7.857 7.857 8.794 -0.937 N HA C CA CB H RESID 3 (A): -4.411 -0.434 0.356 0.764 2.108 -0.336 RESID 4 (R): -5.632 -0.083 -5.143 -1.004 1.667 -1.022 RESID 5 (D): -3.126 -0.238 0.150 -0.978 -1.533 0.173 RESID 6 (T): 1.467 -0.474 -0.727 1.395 0.061 0.162 RESID 7 (E): 4.128 -0.313 -0.346 0.818 -0.038 -0.183 RESID 8 (V): -5.636 0.006 0.149 -0.372 -0.811 -0.028 RESID 9 (Y): -4.124 0.037 0.400 0.030 -0.129 -1.663 RESID 10 (Y): 2.373 0.593 -0.814 0.173 -0.487 -0.362 RESID 11 (E): -1.134 0.145 0.863 -1.380 -0.341 1.067 RESID 12 (N): 3.197 -0.343 4.411 1.319 0.138 -0.229 RESID 13 (D): -8.339 -0.245 ----- -1.790 0.334 -0.260 RESID 14 (T): ----- 0.532 0.470 -2.670 2.216 ----- RESID 15 (V): 1.233 -0.228 0.361 0.631 -1.348 1.155 RESID 16 (P): ----- -0.496 -0.153 -0.252 0.575 ----- RESID 17 (H): -1.648 -0.466 -1.274 -0.432 -2.396 -0.414 RESID 18 (M): -4.290 0.168 0.557 -0.292 0.396 -0.620 RESID 19 (E): -3.462 -0.051 0.562 -0.672 -1.188 -0.828 RESID 20 (S): 0.535 -0.063 -0.206 -0.567 0.315 0.165 RESID 21 (I): -5.278 0.415 -0.909 -2.598 0.459 -0.031 RESID 22 (E): 2.040 -0.382 -0.899 -0.382 1.031 -0.906 RESID 23 (E): 3.770 -0.226 -0.170 0.571 -0.553 -0.486 RESID 24 (M): 2.627 -0.525 -0.014 2.251 0.293 0.383 RESID 25 (Y): -2.144 -0.299 -0.729 0.224 1.322 -0.189 RESID 26 (S): -0.609 -0.136 0.644 -0.106 0.088 0.131 RESID 27 (K): -0.348 -0.125 0.404 -0.196 -0.157 0.287 RESID 28 (Y): -0.694 -0.265 0.340 2.079 -0.450 -0.076 RESID 29 (A): 4.782 -0.182 2.069 0.226 -0.401 0.794 RESID 30 (S): -0.940 -0.208 -1.505 0.309 -0.291 -0.725 RESID 31 (M): -1.860 0.003 -0.777 -0.372 1.578 -0.819 RESID 32 (N): 1.287 -0.118 1.066 0.480 -0.429 0.431 RESID 33 (G): 1.734 ----- -2.688 -0.362 ----- 0.347 RESID 34 (E): -7.338 0.053 0.065 -1.609 2.852 -0.923 RESID 35 (L): -1.337 0.174 -0.363 0.379 0.404 0.225 RESID 36 (P): ----- 0.915 0.991 0.561 -0.650 ----- RESID 37 (F): 5.765 -0.386 -3.551 0.517 -0.130 0.100 RESID 38 (D): 4.379 -0.585 -1.230 -0.466 -1.691 -0.460 RESID 39 (N): 6.761 -0.056 0.089 0.432 -1.142 -0.903 RESID 40 (G): 4.556 ----- 0.935 -0.363 ----- 0.796 RESID 41 (Y): 6.708 -0.198 -0.935 -0.017 0.453 0.161 RESID 42 (A): -0.943 0.653 1.362 -0.250 1.414 0.059 RESID 43 (V): -0.894 -0.230 0.012 -0.562 0.870 0.166 RESID 44 (P): ----- -0.278 -0.581 -0.234 0.101 ----- RESID 45 (L): -7.214 -0.389 -1.112 -0.404 0.458 -0.699 RESID 46 (D): 0.500 -0.038 0.180 0.109 0.146 -0.258 RESID 47 (N): 0.509 0.233 -0.205 0.100 0.335 -0.333 RESID 48 (V): 0.647 -0.026 0.135 0.962 0.709 0.276 RESID 49 (F): -1.979 -0.139 -0.414 -0.023 1.373 -0.007 RESID 50 (V): -4.947 0.185 0.642 -1.035 -0.713 -0.221 RESID 51 (Y): -4.404 0.142 -0.939 -1.730 1.266 -0.022 RESID 52 (T): -0.111 -0.122 -2.131 -0.430 -0.270 -0.078 RESID 53 (L): 2.610 -0.265 0.101 -0.044 -0.457 0.194 RESID 54 (D): 2.038 -0.035 -0.358 -1.004 -0.841 0.059 RESID 55 (I): -1.042 -0.405 -0.014 2.210 0.477 -0.342 RESID 56 (A): 0.389 0.008 0.190 0.195 -0.454 0.117 RESID 57 (S): -1.855 -0.086 0.932 -0.550 0.342 -1.108 RESID 58 (G): 2.134 ----- -0.299 0.793 ----- 0.441 RESID 59 (E): 0.384 -0.192 -0.486 1.510 0.202 0.029 RESID 60 (I): -0.032 0.676 -0.119 -1.067 -0.069 -0.289 RESID 61 (K): -0.918 -0.114 -0.198 -0.514 0.589 -0.265 RESID 62 (K): -0.005 -0.185 1.010 0.360 -1.167 -0.155 RESID 63 (T): 0.555 -0.001 -0.761 0.298 -1.109 0.090 RESID 64 (R): -1.188 -0.673 0.920 1.604 0.743 -0.933 RESID 65 (A): -3.550 0.250 0.283 -0.894 0.818 -0.687 RESID 66 (S): -2.451 0.074 0.828 -0.193 0.532 0.297 RESID 67 (Y): 2.209 -0.067 -0.778 1.091 1.125 -0.034 RESID 68 (I): 0.398 0.584 -1.466 -0.863 1.266 0.012 RESID 69 (Y): 2.893 0.401 0.234 -1.196 0.579 -0.046 RESID 70 (R): -1.093 -0.365 -1.082 -0.569 -0.512 -0.213 RESID 71 (E): -3.463 -0.186 -0.429 -0.200 -0.730 -1.233 RESID 72 (K): 4.623 -0.309 0.563 0.940 -1.028 0.273 RESID 73 (V): -0.519 -0.014 -0.194 -0.630 0.369 -0.139 RESID 74 (E): -1.188 -0.187 1.104 2.374 0.925 -0.401 RESID 75 (K): -0.780 -0.014 -0.017 0.169 0.953 0.364 RESID 76 (L): -7.479 -0.183 0.336 -1.115 -1.867 -0.838 RESID 77 (I): -1.685 -0.353 0.306 -0.636 -2.289 0.062 RESID 78 (E): -1.682 -0.155 -0.023 -0.215 0.124 0.420 RESID 79 (I): 3.586 -0.185 0.132 0.550 -0.247 0.484 RESID 80 (K): 0.544 -0.348 0.187 0.863 -1.660 -0.123 RESID 81 (L): -1.532 0.442 2.199 -0.237 0.065 -0.690 RESID 82 (S): 2.171 -0.211 -1.032 0.560 -0.472 0.606 RESID 83 (S): -1.717 -0.163 0.211 -1.994 -0.757 -0.956 RESID 84 (G): 2.079 ----- -0.470 0.104 ----- -0.124 RESID 85 (Y): -0.966 -0.019 -0.277 -0.699 -0.251 -1.114 RESID 86 (S): -0.399 0.036 -0.093 -0.173 -0.293 0.488 RESID 87 (L): 1.876 -0.171 -2.300 -0.245 -1.053 -0.012 RESID 88 (K): -0.189 0.155 0.217 0.279 0.110 -0.236 RESID 89 (V): -6.205 0.427 0.164 -1.185 1.710 -0.469 RESID 90 (T): -3.831 -0.299 -1.102 0.740 -0.445 0.075 RESID 91 (P): ----- -0.097 -1.872 1.039 0.477 ----- RESID 92 (S): -5.101 0.169 -0.855 -0.999 0.679 -0.413 RESID 93 (H): 3.019 -0.067 0.542 0.808 3.052 0.421 RESID 94 (P): ----- 0.018 0.266 -0.179 0.976 ----- RESID 95 (V): 3.224 -0.027 -1.296 0.389 -0.056 0.688 RESID 96 (L): 1.677 -0.553 -0.896 0.536 -2.025 -0.300 RESID 97 (L): 0.819 0.300 1.393 -1.116 -0.055 -0.225 RESID 98 (F): -5.305 -0.218 1.290 -0.398 0.054 -0.638 RESID 99 (R): 5.223 -0.052 -1.460 1.552 2.667 0.004 RESID 100 (D): 3.133 -0.088 -0.691 -0.883 -1.719 -0.364 RESID 101 (G): 1.735 ----- 0.587 -0.499 ----- -1.604 RESID 102 (L): 0.229 0.194 0.429 -0.327 0.347 -0.169 RESID 103 (Q): 1.417 -0.131 -0.476 0.792 1.704 0.449 RESID 104 (W): -0.302 -0.188 0.341 -0.972 -0.858 -0.303 RESID 105 (V): 3.909 0.039 -1.026 0.464 1.687 0.437 RESID 106 (P): ----- -0.458 0.057 0.892 0.082 ----- RESID 107 (A): -1.184 -0.038 -0.954 0.758 1.416 0.213 RESID 108 (A): -5.150 -0.134 -0.331 -0.157 0.419 0.328 RESID 109 (E): 0.279 -0.303 0.742 -0.066 -0.688 0.329 RESID 110 (V): 3.460 -0.404 -1.456 0.800 -1.282 0.175 RESID 111 (K): 1.520 0.038 -0.589 0.576 1.238 0.454 RESID 112 (P): ----- -0.397 -0.216 -0.540 -0.241 ----- RESID 113 (G): 0.869 ----- 1.089 0.313 ----- 0.290 RESID 114 (D): -0.693 0.067 -0.817 0.410 0.283 0.164 RESID 115 (V): -1.588 -0.395 0.021 0.746 0.285 0.901 RESID 116 (V): -2.392 -0.198 0.272 0.164 -0.581 -0.220 RESID 117 (V): 3.514 -0.289 -0.387 1.426 0.418 -0.484 RESID 118 (G): 0.640 ----- 0.141 -1.649 ----- 0.090 RESID 119 (V): -4.870 0.122 1.810 0.511 -2.213 0.822 RESID 120 (R): -2.597 -0.053 ----- 0.225 -0.045 -0.220 RESID 122 (E): ----- -0.128 -1.066 -0.536 0.693 ----- RESID 123 (V): -1.371 -0.303 -0.041 0.488 -0.065 -0.096 RESID 124 (L): ----- -0.511 ----- -0.365 -0.600 ----- RESID 125 (R): -3.402 -0.195 ----- -0.605 -2.340 -0.538 RESID 128 (I): ----- 0.059 -0.818 -0.649 0.646 ----- RESID 129 (I): 1.323 -0.065 0.139 -0.834 0.532 0.025 RESID 130 (S): -1.705 -0.251 0.862 -0.104 -0.751 -0.540 RESID 131 (K): 2.766 -0.286 ----- 1.318 -1.172 -0.053 RESID 132 (G): 3.126 ----- -1.581 0.382 ----- -0.324 RESID 133 (E): 1.252 -0.114 -0.248 1.752 2.621 -0.655 RESID 134 (L): ----- 0.255 -0.696 -0.621 0.454 ----- RESID 135 (E): -0.493 -0.117 -0.747 0.172 -0.087 0.407 RESID 136 (F): 3.494 -0.594 -0.158 -0.791 -2.485 -0.062 RESID 137 (H): 1.925 -0.311 0.841 0.127 0.553 0.315 RESID 138 (E): 0.040 -0.235 0.819 1.435 -0.201 -0.182 RESID 139 (V): -0.623 -0.074 0.730 -0.099 0.778 0.393 RESID 140 (S): 3.957 0.147 -0.341 -0.355 0.632 0.539 RESID 141 (S): 1.668 -0.173 -0.628 0.172 0.090 0.055 RESID 142 (V): 2.880 -0.275 0.518 1.631 -0.784 -0.037 RESID 143 (R): 0.831 -0.016 -0.159 0.206 0.720 -0.434 RESID 144 (I): 0.561 -0.150 0.400 -0.167 -0.877 -0.038 RESID 145 (I): -0.387 -0.013 0.624 -0.364 -0.605 0.018 RESID 146 (D): -3.180 -0.505 -0.313 0.641 0.657 -0.261 RESID 147 (Y): 1.113 0.117 -1.911 0.557 3.643 0.319 RESID 148 (N): 1.296 0.071 -0.100 -0.624 -0.334 0.792 RESID 149 (N): 0.708 -0.779 0.616 -0.150 -1.047 -0.315 RESID 150 (W): 0.839 -0.511 0.953 -0.633 0.872 0.876 RESID 151 (V): 7.044 -0.172 0.191 0.258 -0.953 0.452 RESID 152 (Y): -2.582 -0.154 1.140 2.160 4.419 -0.515 RESID 153 (D): -4.448 -0.177 ----- 0.232 -0.279 -0.033 RESID 154 (L): 1.678 0.113 -0.730 0.067 -0.164 -0.994 RESID 155 (V): -2.190 -0.834 -2.978 3.680 -1.399 -0.896 RESID 156 (I): 3.068 -0.002 ----- -0.711 -0.455 0.003 RESID 157 (P): ----- -0.098 -0.047 0.111 0.286 ----- RESID 158 (E): -4.759 -0.283 0.383 1.896 -0.027 -0.207 RESID 159 (T): ----- -0.260 ----- -0.608 -1.018 ----- RESID 160 (H): ----- 0.253 ----- -1.638 0.084 ----- RESID 161 (N): -1.704 -0.315 -0.361 1.410 0.171 -0.277 RESID 162 (F): 1.467 -0.091 -1.229 -0.015 -0.497 -0.042 RESID 163 (I): -2.032 -0.279 0.113 0.542 -1.844 -0.151 RESID 164 (A): 1.309 -0.198 -0.243 0.938 -0.421 0.186 RESID 165 (P): ----- -0.155 -1.262 0.361 -0.143 ----- RESID 166 (N): -4.820 0.039 -0.141 -2.280 -1.789 -1.186 RESID 167 (G): 0.299 ----- -0.009 -0.150 ----- 0.325 RESID 168 (L): -3.265 -0.356 -0.933 0.801 -1.660 -0.333 RESID 169 (V): ----- -0.479 0.632 1.633 -1.987 ----- RESID 170 (L): 1.782 -0.249 ----- -0.049 -2.316 -0.119 RESID 171 (H): ----- -0.363 ----- -0.115 ----- ----- RESID 172 (N): 0.668 -0.219 ----- 1.681 ----- -0.937 DATA CS_STAT_INFO N RMS: 3.046 ppm Count: 150 Average Difference: 0.169 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 177 Average Difference: 0.097 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 156 Average Difference: 0.144 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 168 Average Difference: -0.055 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 157 Average Difference: -0.004 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 150 Average Difference: 0.106 +/- 0.511 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 115.908 -0.105 RESID 2 (F): HA 5.594 5.594 5.302 0.292 RESID 2 (F): C 176.334 176.334 174.893 1.441 RESID 2 (F): CA 54.534 54.534 54.752 -0.217 RESID 2 (F): CB 42.569 42.569 42.156 0.413 RESID 2 (F): H 9.028 9.028 8.396 0.632 RESID 3 (A): N 117.936 117.936 122.337 -4.401 RESID 3 (A): HA 4.203 4.203 4.188 0.015 RESID 3 (A): C 179.467 179.467 179.013 0.454 RESID 3 (A): CA 53.158 53.158 52.749 0.409 RESID 3 (A): CB 21.790 21.790 19.345 2.446 RESID 3 (A): H 8.153 8.153 8.559 -0.406 RESID 4 (R): N 117.304 117.304 123.349 -6.045 RESID 4 (R): HA 4.126 4.126 4.099 0.027 RESID 4 (R): C 172.291 172.291 177.861 -5.570 RESID 4 (R): CA 58.125 58.125 59.109 -0.984 RESID 4 (R): CB 31.551 31.551 29.762 1.789 RESID 4 (R): H 8.087 8.087 8.597 -0.510 RESID 5 (D): N 114.648 114.648 118.346 -3.698 RESID 5 (D): HA 4.624 4.624 4.982 -0.358 RESID 5 (D): C 176.340 176.340 176.748 -0.408 RESID 5 (D): CA 52.670 52.670 55.444 -2.774 RESID 5 (D): CB 39.353 39.353 40.709 -1.356 RESID 5 (D): H 8.575 8.575 8.109 0.466 RESID 6 (T): N 119.375 119.375 116.366 3.009 RESID 6 (T): HA 3.892 3.892 4.313 -0.421 RESID 6 (T): C 173.480 173.480 174.175 -0.695 RESID 6 (T): CA 64.915 64.915 63.891 1.024 RESID 6 (T): CB 69.832 69.832 69.527 0.305 RESID 6 (T): H 7.839 7.839 7.702 0.137 RESID 7 (E): N 129.415 129.415 125.581 3.834 RESID 7 (E): HA 4.365 4.365 4.752 -0.387 RESID 7 (E): C 175.101 175.101 174.840 0.261 RESID 7 (E): CA 56.940 56.940 56.170 0.770 RESID 7 (E): CB 30.968 30.968 31.109 -0.141 RESID 7 (E): H 8.486 8.486 8.663 -0.177 RESID 8 (V): N 115.414 115.414 120.670 -5.256 RESID 8 (V): HA 4.591 4.591 4.649 -0.058 RESID 8 (V): C 173.395 173.395 173.442 -0.047 RESID 8 (V): CA 60.165 60.165 60.380 -0.215 RESID 8 (V): CB 35.368 35.368 36.167 -0.799 RESID 8 (V): H 8.822 8.822 8.778 0.044 RESID 9 (Y): N 120.860 120.860 126.009 -5.149 RESID 9 (Y): HA 5.606 5.606 5.668 -0.062 RESID 9 (Y): C 174.443 174.443 174.028 0.415 RESID 9 (Y): CA 56.104 56.104 55.911 0.193 RESID 9 (Y): CB 41.601 41.601 41.819 -0.218 RESID 9 (Y): H 7.022 7.022 8.711 -1.689 RESID 10 (Y): N 123.826 123.826 120.798 3.028 RESID 10 (Y): HA 5.107 5.107 4.435 0.672 RESID 10 (Y): C 171.645 171.645 172.696 -1.051 RESID 10 (Y): CA 55.883 55.883 55.641 0.242 RESID 10 (Y): CB 39.757 39.757 40.194 -0.437 RESID 10 (Y): H 8.238 8.238 8.770 -0.532 RESID 11 (E): N 117.049 117.049 118.530 -1.481 RESID 11 (E): HA 5.202 5.202 5.155 0.047 RESID 11 (E): C 175.621 175.621 174.870 0.751 RESID 11 (E): CA 53.583 53.583 55.141 -1.558 RESID 11 (E): CB 33.741 33.741 34.291 -0.550 RESID 11 (E): H 9.475 9.475 8.661 0.814 RESID 12 (N): N 124.309 124.309 121.068 3.241 RESID 12 (N): HA 5.083 5.083 5.314 -0.231 RESID 12 (N): C 178.865 178.865 174.214 4.651 RESID 12 (N): CA 54.681 54.681 53.310 1.371 RESID 12 (N): CB 42.562 42.562 42.042 0.520 RESID 12 (N): H 8.557 8.557 8.516 0.041 RESID 13 (D): N 118.202 118.202 125.315 -7.113 RESID 13 (D): HA 4.196 4.196 4.443 -0.247 RESID 13 (D): CA 53.719 53.719 55.534 -1.815 RESID 13 (D): CB 40.520 40.520 40.178 0.341 RESID 13 (D): H 9.156 9.156 9.329 -0.173 RESID 14 (T): HA 4.447 4.447 3.917 0.530 RESID 14 (T): C 173.920 173.920 173.707 0.213 RESID 14 (T): CA 61.183 61.183 63.851 -2.668 RESID 14 (T): CB 70.379 70.379 68.249 2.130 RESID 15 (V): N 123.244 123.244 119.528 3.716 RESID 15 (V): HA 4.418 4.418 4.741 -0.323 RESID 15 (V): C 173.932 173.932 173.240 0.692 RESID 15 (V): CA 59.552 59.552 58.967 0.585 RESID 15 (V): CB 33.700 33.700 35.605 -1.905 RESID 15 (V): H 8.813 8.813 7.601 1.212 RESID 16 (P): HA 4.415 4.415 5.105 -0.690 RESID 16 (P): C 175.734 175.734 176.078 -0.344 RESID 16 (P): CA 62.178 62.178 62.728 -0.550 RESID 16 (P): CB 33.102 33.102 32.398 0.704 RESID 17 (H): N 118.014 118.014 121.976 -3.962 RESID 17 (H): HA 4.254 4.254 4.768 -0.514 RESID 17 (H): C 172.199 172.199 173.534 -1.335 RESID 17 (H): CA 54.860 54.860 55.006 -0.146 RESID 17 (H): CB 31.029 31.029 33.252 -2.223 RESID 17 (H): H 8.403 8.403 8.969 -0.566 RESID 18 (M): N 120.500 120.500 123.974 -3.474 RESID 18 (M): HA 5.456 5.456 5.276 0.180 RESID 18 (M): C 174.777 174.777 174.205 0.572 RESID 18 (M): CA 55.153 55.153 55.376 -0.223 RESID 18 (M): CB 34.844 34.844 35.160 -0.316 RESID 18 (M): H 8.018 8.018 8.573 -0.555 RESID 19 (E): N 119.849 119.849 123.755 -3.906 RESID 19 (E): HA 4.818 4.818 4.880 -0.062 RESID 19 (E): C 174.613 174.613 174.199 0.414 RESID 19 (E): CA 54.070 54.070 54.805 -0.735 RESID 19 (E): CB 31.905 31.905 33.072 -1.167 RESID 19 (E): H 8.171 8.171 9.198 -1.027 RESID 20 (S): N 115.550 115.550 113.709 1.841 RESID 20 (S): HA 4.633 4.633 4.858 -0.225 RESID 20 (S): C 176.247 176.247 175.831 0.416 RESID 20 (S): CA 58.311 58.311 59.112 -0.801 RESID 20 (S): CB 64.446 64.446 64.198 0.248 RESID 20 (S): H 8.758 8.758 9.061 -0.303 RESID 21 (I): N 121.052 121.052 125.299 -4.247 RESID 21 (I): HA 4.077 4.077 3.917 0.160 RESID 21 (I): C 175.552 175.552 176.833 -1.281 RESID 21 (I): CA 60.815 60.815 63.547 -2.732 RESID 21 (I): CB 38.198 38.198 38.533 -0.335 RESID 21 (I): H 8.835 8.835 9.145 -0.310 RESID 22 (E): N 120.365 120.365 118.709 1.656 RESID 22 (E): HA 3.592 3.592 4.174 -0.582 RESID 22 (E): C 178.128 178.128 179.106 -0.978 RESID 22 (E): CA 59.058 59.058 59.680 -0.622 RESID 22 (E): CB 29.760 29.760 28.951 0.809 RESID 22 (E): H 7.234 7.234 8.419 -1.185 RESID 23 (E): N 123.307 123.307 119.730 3.577 RESID 23 (E): HA 3.969 3.969 4.225 -0.256 RESID 23 (E): C 178.824 178.824 179.059 -0.235 RESID 23 (E): CA 59.207 59.207 58.709 0.498 RESID 23 (E): CB 29.233 29.233 29.918 -0.685 RESID 23 (E): H 7.569 7.569 8.044 -0.475 RESID 24 (M): N 122.370 122.370 119.232 3.138 RESID 24 (M): HA 3.897 3.897 4.382 -0.485 RESID 24 (M): C 177.832 177.832 178.037 -0.205 RESID 24 (M): CA 60.181 60.181 58.140 2.041 RESID 24 (M): CB 32.355 32.355 32.081 0.274 RESID 24 (M): H 8.068 8.068 7.901 0.167 RESID 25 (Y): N 118.892 118.892 120.614 -1.722 RESID 25 (Y): HA 3.698 3.698 3.978 -0.280 RESID 25 (Y): C 176.770 176.770 177.447 -0.677 RESID 25 (Y): CA 62.577 62.577 61.623 0.954 RESID 25 (Y): CB 39.512 39.512 37.954 1.558 RESID 25 (Y): H 8.677 8.677 8.598 0.079 RESID 26 (S): N 112.843 112.843 113.411 -0.568 RESID 26 (S): HA 4.006 4.006 4.130 -0.123 RESID 26 (S): C 177.237 177.237 176.802 0.435 RESID 26 (S): CA 61.683 61.683 60.942 0.741 RESID 26 (S): CB 62.995 62.995 62.722 0.272 RESID 26 (S): H 8.145 8.145 7.929 0.216 RESID 27 (K): N 121.857 121.857 122.608 -0.751 RESID 27 (K): HA 3.806 3.806 3.955 -0.149 RESID 27 (K): C 179.315 179.315 178.680 0.635 RESID 27 (K): CA 59.341 59.341 59.346 -0.005 RESID 27 (K): CB 32.216 32.216 32.325 -0.109 RESID 27 (K): H 7.801 7.801 7.451 0.350 RESID 28 (Y): N 117.347 117.347 118.951 -1.604 RESID 28 (Y): HA 3.974 3.974 4.127 -0.153 RESID 28 (Y): C 178.072 178.072 177.954 0.118 RESID 28 (Y): CA 63.495 63.495 61.297 2.198 RESID 28 (Y): CB 37.825 37.825 38.194 -0.369 RESID 28 (Y): H 7.996 7.996 8.065 -0.069 RESID 29 (A): N 126.231 126.231 120.319 5.912 RESID 29 (A): HA 3.791 3.791 4.002 -0.211 RESID 29 (A): C 181.180 181.180 179.321 1.859 RESID 29 (A): CA 55.167 55.167 55.063 0.104 RESID 29 (A): CB 17.622 17.622 17.843 -0.222 RESID 29 (A): H 9.434 9.434 8.686 0.748 RESID 30 (S): N 111.894 111.894 113.380 -1.486 RESID 30 (S): HA 4.062 4.062 4.286 -0.224 RESID 30 (S): C 174.893 174.893 176.118 -1.225 RESID 30 (S): CA 61.078 61.078 60.685 0.393 RESID 30 (S): CB 62.944 62.944 63.265 -0.321 RESID 30 (S): H 7.204 7.204 7.485 -0.281 RESID 31 (M): N 118.043 118.043 120.003 -1.960 RESID 31 (M): HA 4.210 4.210 4.228 -0.018 RESID 31 (M): C 176.955 176.955 178.002 -1.047 RESID 31 (M): CA 58.001 58.001 58.425 -0.423 RESID 31 (M): CB 35.017 35.017 33.352 1.665 RESID 31 (M): H 6.932 6.932 7.954 -1.022 RESID 32 (N): N 115.159 115.159 114.448 0.711 RESID 32 (N): HA 4.787 4.787 4.848 -0.061 RESID 32 (N): C 176.257 176.257 175.730 0.527 RESID 32 (N): CA 53.266 53.266 52.798 0.468 RESID 32 (N): CB 39.912 39.912 39.732 0.180 RESID 32 (N): H 8.651 8.651 8.105 0.546 RESID 33 (G): N 110.477 110.477 109.111 1.366 RESID 33 (G): C 169.958 169.958 172.547 -2.589 RESID 33 (G): CA 44.388 44.388 44.802 -0.414 RESID 33 (G): H 7.592 7.592 7.449 0.143 RESID 34 (E): N 113.563 113.563 120.725 -7.162 RESID 34 (E): HA 5.028 5.028 4.854 0.174 RESID 34 (E): C 175.936 175.936 176.280 -0.344 RESID 34 (E): CA 54.112 54.112 55.607 -1.495 RESID 34 (E): CB 34.125 34.125 31.482 2.643 RESID 34 (E): H 7.595 7.595 8.478 -0.883 RESID 35 (L): N 125.347 125.347 126.409 -1.062 RESID 35 (L): HA 5.102 5.102 4.947 0.155 RESID 35 (L): C 174.253 174.253 175.108 -0.855 RESID 35 (L): CA 52.102 52.102 52.271 -0.169 RESID 35 (L): CB 43.977 43.977 43.236 0.742 RESID 35 (L): H 9.367 9.367 8.949 0.418 RESID 36 (P): HA 4.371 4.371 4.233 0.138 RESID 36 (P): C 176.558 176.558 175.897 0.661 RESID 36 (P): CA 63.039 63.039 62.867 0.172 RESID 36 (P): CB 31.452 31.452 32.323 -0.871 RESID 37 (F): N 126.409 126.409 120.404 6.005 RESID 37 (F): HA 4.288 4.288 4.590 -0.302 RESID 37 (F): C 173.457 173.457 175.037 -1.580 RESID 37 (F): CA 57.970 57.970 56.947 1.023 RESID 37 (F): CB 43.043 43.043 42.573 0.470 RESID 37 (F): H 8.238 8.238 8.034 0.204 RESID 38 (D): N 127.811 127.811 120.115 7.696 RESID 38 (D): HA 3.798 3.798 4.407 -0.609 RESID 38 (D): C 175.643 175.643 176.762 -1.119 RESID 38 (D): CA 56.400 56.400 56.478 -0.078 RESID 38 (D): CB 39.306 39.306 41.024 -1.718 RESID 38 (D): H 8.458 8.458 8.418 0.040 RESID 39 (N): N 121.911 121.911 114.524 7.387 RESID 39 (N): HA 4.937 4.937 4.897 0.040 RESID 39 (N): C 174.420 174.420 175.194 -0.774 RESID 39 (N): CA 53.242 53.242 53.202 0.040 RESID 39 (N): CB 39.184 39.184 40.953 -1.769 RESID 39 (N): H 7.967 7.967 9.032 -1.065 RESID 40 (G): N 110.954 110.954 106.346 4.608 RESID 40 (G): C 172.869 172.869 171.865 1.004 RESID 40 (G): CA 45.774 45.774 45.656 0.118 RESID 40 (G): H 8.536 8.536 7.726 0.810 RESID 41 (Y): N 126.116 126.116 118.781 7.335 RESID 41 (Y): HA 5.242 5.242 5.530 -0.288 RESID 41 (Y): C 172.543 172.543 173.683 -1.140 RESID 41 (Y): CA 57.343 57.343 56.925 0.418 RESID 41 (Y): CB 44.523 44.523 43.772 0.751 RESID 41 (Y): H 8.745 8.745 8.369 0.376 RESID 42 (A): N 120.696 120.696 121.774 -1.078 RESID 42 (A): HA 5.957 5.957 5.443 0.514 RESID 42 (A): C 176.157 176.157 174.966 1.191 RESID 42 (A): CA 50.071 50.071 50.245 -0.174 RESID 42 (A): CB 24.628 24.628 23.052 1.576 RESID 42 (A): H 9.509 9.509 9.479 0.030 RESID 43 (V): N 120.797 120.797 122.583 -1.786 RESID 43 (V): HA 4.808 4.808 4.984 -0.176 RESID 43 (V): C 174.184 174.184 174.223 -0.039 RESID 43 (V): CA 57.765 57.765 58.289 -0.524 RESID 43 (V): CB 35.832 35.832 34.603 1.229 RESID 43 (V): H 9.009 9.009 8.785 0.224 RESID 44 (P): HA 4.293 4.293 4.558 -0.265 RESID 44 (P): C 175.112 175.112 175.900 -0.788 RESID 44 (P): CA 62.372 62.372 62.376 -0.004 RESID 44 (P): CB 32.388 32.388 32.287 0.101 RESID 45 (L): N 117.422 117.422 123.755 -6.333 RESID 45 (L): HA 4.105 4.105 4.358 -0.253 RESID 45 (L): C 175.115 175.115 176.090 -0.975 RESID 45 (L): CA 53.075 53.075 53.828 -0.753 RESID 45 (L): CB 44.323 44.323 43.447 0.876 RESID 45 (L): H 7.239 7.239 8.338 -1.099 RESID 46 (D): N 120.030 120.030 120.758 -0.728 RESID 46 (D): HA 4.648 4.648 4.630 0.018 RESID 46 (D): C 175.048 175.048 175.608 -0.560 RESID 46 (D): CA 53.397 53.397 53.215 0.182 RESID 46 (D): CB 43.053 43.053 43.105 -0.052 RESID 46 (D): H 7.998 7.998 8.355 -0.357 RESID 47 (N): N 120.126 120.126 120.034 0.092 RESID 47 (N): HA 4.027 4.027 3.978 0.049 RESID 47 (N): C 172.880 172.880 173.279 -0.399 RESID 47 (N): CA 54.059 54.059 54.156 -0.097 RESID 47 (N): CB 38.245 38.245 37.806 0.439 RESID 47 (N): H 8.182 8.182 8.718 -0.536 RESID 48 (V): N 118.757 118.757 117.100 1.657 RESID 48 (V): HA 4.513 4.513 4.815 -0.302 RESID 48 (V): C 174.644 174.644 174.367 0.277 RESID 48 (V): CA 62.134 62.134 61.082 1.052 RESID 48 (V): CB 32.769 32.769 33.265 -0.496 RESID 48 (V): H 7.875 7.875 7.411 0.464 RESID 49 (F): N 125.701 125.701 125.957 -0.256 RESID 49 (F): HA 5.141 5.141 5.474 -0.333 RESID 49 (F): C 174.588 174.588 174.373 0.215 RESID 49 (F): CA 56.307 56.307 55.992 0.315 RESID 49 (F): CB 42.885 42.885 43.300 -0.415 RESID 49 (F): H 9.091 9.091 8.997 0.094 RESID 50 (V): N 111.497 111.497 112.109 -0.612 RESID 50 (V): HA 4.792 4.792 4.635 0.157 RESID 50 (V): C 175.105 175.105 174.362 0.743 RESID 50 (V): CA 58.748 58.748 60.251 -1.503 RESID 50 (V): CB 34.786 34.786 35.621 -0.835 RESID 50 (V): H 8.945 8.945 9.139 -0.194 RESID 51 (Y): N 118.900 118.900 125.739 -6.839 RESID 51 (Y): HA 5.153 5.153 5.006 0.147 RESID 51 (Y): C 174.963 174.963 175.007 -0.044 RESID 51 (Y): CA 58.434 58.434 58.053 0.381 RESID 51 (Y): CB 40.458 40.458 38.787 1.671 RESID 51 (Y): H 9.307 9.307 8.807 0.500 RESID 52 (T): N 115.444 115.444 122.329 -6.885 RESID 52 (T): HA 4.646 4.646 4.563 0.083 RESID 52 (T): C 170.084 170.084 172.250 -2.166 RESID 52 (T): CA 59.514 59.514 59.689 -0.175 RESID 52 (T): CB 70.842 70.842 71.859 -1.017 RESID 52 (T): H 9.094 9.094 9.377 -0.283 RESID 53 (L): N 128.005 128.005 125.817 2.188 RESID 53 (L): HA 4.849 4.849 4.932 -0.083 RESID 53 (L): C 175.438 175.438 175.883 -0.445 RESID 53 (L): CA 53.344 53.344 53.535 -0.191 RESID 53 (L): CB 45.361 45.361 45.270 0.091 RESID 53 (L): H 8.769 8.769 8.503 0.266 RESID 54 (D): N 127.245 127.245 126.745 0.500 RESID 54 (D): HA 4.803 4.803 4.827 -0.024 RESID 54 (D): C 176.380 176.380 176.708 -0.328 RESID 54 (D): CA 52.635 52.635 52.991 -0.356 RESID 54 (D): CB 41.425 41.425 40.855 0.570 RESID 54 (D): H 8.862 8.862 8.636 0.226 RESID 55 (I): N 123.723 123.723 123.864 -0.141 RESID 55 (I): HA 3.550 3.550 3.865 -0.315 RESID 55 (I): C 176.745 176.745 176.640 0.105 RESID 55 (I): CA 64.418 64.418 61.998 2.420 RESID 55 (I): CB 37.910 37.910 36.898 1.012 RESID 55 (I): H 8.411 8.411 8.167 0.244 RESID 56 (A): N 122.180 122.180 121.328 0.852 RESID 56 (A): HA 4.197 4.197 4.243 -0.046 RESID 56 (A): C 178.897 178.897 178.727 0.170 RESID 56 (A): CA 54.531 54.531 54.270 0.261 RESID 56 (A): CB 18.680 18.680 19.169 -0.489 RESID 56 (A): H 8.176 8.176 8.348 -0.172 RESID 57 (S): N 109.857 109.857 112.664 -2.807 RESID 57 (S): HA 4.494 4.494 4.587 -0.093 RESID 57 (S): C 176.008 176.008 175.327 0.681 RESID 57 (S): CA 58.195 58.195 58.120 0.075 RESID 57 (S): CB 65.489 65.489 64.567 0.923 RESID 57 (S): H 7.524 7.524 7.986 -0.462 RESID 58 (G): N 113.073 113.073 110.837 2.236 RESID 58 (G): C 173.226 173.226 173.924 -0.698 RESID 58 (G): CA 45.959 45.959 45.861 0.098 RESID 58 (G): H 8.529 8.529 8.411 0.118 RESID 59 (E): N 119.049 119.049 119.128 -0.079 RESID 59 (E): HA 4.358 4.358 4.568 -0.210 RESID 59 (E): C 175.149 175.149 175.455 -0.306 RESID 59 (E): CA 56.564 56.564 54.827 1.737 RESID 59 (E): CB 32.141 32.141 32.346 -0.205 RESID 59 (E): H 7.716 7.716 7.704 0.012 RESID 60 (I): N 123.022 123.022 122.300 0.722 RESID 60 (I): HA 5.020 5.020 4.473 0.547 RESID 60 (I): C 175.430 175.430 175.774 -0.344 RESID 60 (I): CA 59.819 59.819 60.798 -0.979 RESID 60 (I): CB 38.821 38.821 38.934 -0.114 RESID 60 (I): H 8.270 8.270 8.540 -0.270 RESID 61 (K): N 123.337 123.337 125.424 -2.087 RESID 61 (K): HA 4.784 4.784 4.817 -0.033 RESID 61 (K): C 173.959 173.959 174.216 -0.257 RESID 61 (K): CA 54.059 54.059 54.379 -0.320 RESID 61 (K): CB 35.950 35.950 35.292 0.658 RESID 61 (K): H 8.608 8.608 8.603 0.005 RESID 62 (K): N 120.975 120.975 121.861 -0.886 RESID 62 (K): HA 5.009 5.009 5.158 -0.149 RESID 62 (K): C 176.663 176.663 176.545 0.118 RESID 62 (K): CA 55.296 55.296 56.074 -0.778 RESID 62 (K): CB 34.274 34.274 33.874 0.400 RESID 62 (K): H 8.377 8.377 8.529 -0.152 RESID 63 (T): N 119.210 119.210 117.378 1.832 RESID 63 (T): HA 4.789 4.789 4.809 -0.020 RESID 63 (T): C 171.618 171.618 172.726 -1.108 RESID 63 (T): CA 60.560 60.560 60.222 0.338 RESID 63 (T): CB 70.354 70.354 71.056 -0.702 RESID 63 (T): H 9.161 9.161 9.031 0.130 RESID 64 (R): N 123.382 123.382 122.896 0.486 RESID 64 (R): HA 4.334 4.334 5.025 -0.691 RESID 64 (R): C 176.315 176.315 174.817 1.498 RESID 64 (R): CA 56.264 56.264 55.040 1.224 RESID 64 (R): CB 31.797 31.797 31.927 -0.130 RESID 64 (R): H 7.681 7.681 8.615 -0.934 RESID 65 (A): N 123.625 123.625 122.633 0.992 RESID 65 (A): HA 4.729 4.729 4.726 0.003 RESID 65 (A): C 176.171 176.171 175.626 0.545 RESID 65 (A): CA 50.258 50.258 50.071 0.188 RESID 65 (A): CB 20.725 20.725 21.081 -0.356 RESID 65 (A): H 7.712 7.712 8.187 -0.475 RESID 66 (S): N 114.972 114.972 116.892 -1.920 RESID 66 (S): HA 4.431 4.431 4.504 -0.073 RESID 66 (S): C 174.716 174.716 173.889 0.827 RESID 66 (S): CA 59.415 59.415 58.858 0.557 RESID 66 (S): CB 64.509 64.509 64.331 0.178 RESID 66 (S): H 8.722 8.722 8.433 0.289 RESID 67 (Y): N 114.592 114.592 113.308 1.284 RESID 67 (Y): HA 5.009 5.009 5.176 -0.167 RESID 67 (Y): C 172.925 172.925 173.668 -0.743 RESID 67 (Y): CA 56.689 56.689 55.610 1.079 RESID 67 (Y): CB 41.056 41.056 39.903 1.153 RESID 67 (Y): H 6.904 6.904 7.049 -0.145 RESID 68 (I): N 118.500 118.500 118.389 0.111 RESID 68 (I): HA 5.028 5.028 4.585 0.443 RESID 68 (I): C 173.774 173.774 175.119 -1.345 RESID 68 (I): CA 59.757 59.757 60.364 -0.607 RESID 68 (I): CB 40.456 40.456 39.280 1.176 RESID 68 (I): H 8.740 8.740 8.658 0.082 RESID 69 (Y): N 128.743 128.743 126.129 2.614 RESID 69 (Y): HA 5.947 5.947 5.536 0.411 RESID 69 (Y): C 173.785 173.785 173.238 0.547 RESID 69 (Y): CA 55.555 55.555 56.436 -0.881 RESID 69 (Y): CB 43.769 43.769 43.136 0.633 RESID 69 (Y): H 9.214 9.214 9.268 -0.054 RESID 70 (R): N 122.730 122.730 122.702 0.028 RESID 70 (R): HA 5.215 5.215 5.595 -0.380 RESID 70 (R): C 172.672 172.672 173.934 -1.262 RESID 70 (R): CA 53.893 53.893 54.042 -0.149 RESID 70 (R): CB 34.568 34.568 34.924 -0.356 RESID 70 (R): H 8.670 8.670 8.522 0.148 RESID 71 (E): N 115.712 115.712 119.064 -3.352 RESID 71 (E): HA 4.787 4.787 4.787 -0.000 RESID 71 (E): C 173.914 173.914 173.811 0.103 RESID 71 (E): CA 54.946 54.946 54.991 -0.045 RESID 71 (E): CB 33.208 33.208 33.745 -0.537 RESID 71 (E): H 8.130 8.130 8.785 -0.655 RESID 72 (K): N 125.480 125.480 120.923 4.557 RESID 72 (K): HA 4.271 4.271 4.702 -0.431 RESID 72 (K): C 176.524 176.524 175.906 0.618 RESID 72 (K): CA 56.247 56.247 54.674 1.573 RESID 72 (K): CB 32.695 32.695 33.757 -1.062 RESID 72 (K): H 8.631 8.631 8.262 0.369 RESID 73 (V): N 118.481 118.481 119.101 -0.620 RESID 73 (V): HA 4.605 4.605 4.531 0.074 RESID 73 (V): C 174.990 174.990 175.041 -0.051 RESID 73 (V): CA 59.921 59.921 60.460 -0.539 RESID 73 (V): CB 36.292 36.292 35.467 0.825 RESID 73 (V): H 8.097 8.097 8.828 -0.731 RESID 74 (E): N 120.820 120.820 121.664 -0.844 RESID 74 (E): HA 4.208 4.208 4.466 -0.258 RESID 74 (E): C 177.494 177.494 175.685 1.809 RESID 74 (E): CA 59.862 59.862 57.540 2.322 RESID 74 (E): CB 31.060 31.060 30.440 0.620 RESID 74 (E): H 8.321 8.321 8.840 -0.519 RESID 75 (K): N 117.911 117.911 119.214 -1.303 RESID 75 (K): HA 5.233 5.233 5.256 -0.023 RESID 75 (K): C 175.100 175.100 175.097 0.003 RESID 75 (K): CA 55.133 55.133 54.700 0.433 RESID 75 (K): CB 36.248 36.248 34.464 1.784 RESID 75 (K): H 7.897 7.897 7.500 0.397 RESID 76 (L): N 116.247 116.247 125.248 -9.001 RESID 76 (L): HA 4.502 4.502 4.673 -0.171 RESID 76 (L): C 174.565 174.565 174.307 0.258 RESID 76 (L): CA 52.510 52.510 53.508 -0.998 RESID 76 (L): CB 45.587 45.587 47.182 -1.595 RESID 76 (L): H 8.211 8.211 8.713 -0.502 RESID 77 (I): N 119.377 119.377 121.438 -2.061 RESID 77 (I): HA 4.515 4.515 4.767 -0.252 RESID 77 (I): C 174.611 174.611 174.287 0.324 RESID 77 (I): CA 59.306 59.306 60.133 -0.827 RESID 77 (I): CB 37.990 37.990 40.171 -2.181 RESID 77 (I): H 9.119 9.119 9.084 0.035 RESID 78 (E): N 126.373 126.373 127.962 -1.589 RESID 78 (E): HA 4.984 4.984 5.179 -0.195 RESID 78 (E): C 175.253 175.253 175.540 -0.287 RESID 78 (E): CA 54.562 54.562 54.552 0.010 RESID 78 (E): CB 32.412 32.412 32.158 0.254 RESID 78 (E): H 9.290 9.290 8.742 0.548 RESID 79 (I): N 131.308 131.308 128.585 2.723 RESID 79 (I): HA 4.494 4.494 4.679 -0.185 RESID 79 (I): C 174.702 174.702 174.825 -0.123 RESID 79 (I): CA 60.736 60.736 60.332 0.404 RESID 79 (I): CB 39.745 39.745 39.311 0.434 RESID 79 (I): H 9.425 9.425 9.017 0.408 RESID 80 (K): N 127.244 127.244 127.127 0.117 RESID 80 (K): HA 4.706 4.706 5.191 -0.485 RESID 80 (K): C 175.915 175.915 175.638 0.277 RESID 80 (K): CA 55.745 55.745 55.018 0.727 RESID 80 (K): CB 33.514 33.514 35.209 -1.695 RESID 80 (K): H 8.694 8.694 8.902 -0.208 RESID 81 (L): N 122.828 122.828 123.125 -0.297 RESID 81 (L): HA 5.339 5.339 4.942 0.397 RESID 81 (L): C 180.194 180.194 177.661 2.533 RESID 81 (L): CA 53.341 53.341 53.425 -0.084 RESID 81 (L): CB 43.783 43.783 45.127 -1.345 RESID 81 (L): H 8.525 8.525 9.108 -0.583 RESID 82 (S): N 120.136 120.136 117.895 2.241 RESID 82 (S): HA 4.136 4.136 4.238 -0.102 RESID 82 (S): C 174.725 174.725 175.595 -0.870 RESID 82 (S): CA 61.236 61.236 60.964 0.272 RESID 82 (S): CB 62.671 62.671 62.990 -0.319 RESID 82 (S): H 9.685 9.685 9.172 0.513 RESID 83 (S): N 113.367 113.367 114.272 -0.905 RESID 83 (S): HA 4.285 4.285 4.413 -0.129 RESID 83 (S): C 175.532 175.532 175.650 -0.118 RESID 83 (S): CA 57.503 57.503 58.607 -1.104 RESID 83 (S): CB 63.300 63.300 63.447 -0.147 RESID 83 (S): H 7.569 7.569 8.166 -0.597 RESID 84 (G): N 109.143 109.143 109.230 -0.087 RESID 84 (G): C 173.852 173.852 173.754 0.098 RESID 84 (G): CA 44.914 44.914 45.353 -0.439 RESID 84 (G): H 8.071 8.071 8.099 -0.028 RESID 85 (Y): N 119.419 119.419 120.719 -1.300 RESID 85 (Y): HA 4.666 4.666 4.699 -0.033 RESID 85 (Y): C 173.825 173.825 174.035 -0.210 RESID 85 (Y): CA 57.055 57.055 56.967 0.089 RESID 85 (Y): CB 39.769 39.769 40.864 -1.095 RESID 85 (Y): H 6.740 6.740 7.455 -0.715 RESID 86 (S): N 115.074 115.074 115.332 -0.258 RESID 86 (S): HA 5.298 5.298 5.370 -0.072 RESID 86 (S): C 172.621 172.621 172.834 -0.213 RESID 86 (S): CA 56.852 56.852 56.605 0.247 RESID 86 (S): CB 65.893 65.893 65.983 -0.090 RESID 86 (S): H 8.166 8.166 7.787 0.379 RESID 87 (L): N 124.037 124.037 123.250 0.787 RESID 87 (L): HA 4.546 4.546 4.703 -0.157 RESID 87 (L): C 172.624 172.624 174.802 -2.178 RESID 87 (L): CA 54.054 54.054 54.239 -0.185 RESID 87 (L): CB 45.297 45.297 45.921 -0.624 RESID 87 (L): H 8.874 8.874 9.068 -0.194 RESID 88 (K): N 126.211 126.211 127.193 -0.982 RESID 88 (K): HA 5.377 5.377 5.138 0.239 RESID 88 (K): C 175.184 175.184 175.435 -0.251 RESID 88 (K): CA 55.626 55.626 55.321 0.305 RESID 88 (K): CB 33.740 33.740 33.044 0.696 RESID 88 (K): H 8.681 8.681 8.630 0.051 RESID 89 (V): N 113.995 113.995 120.474 -6.479 RESID 89 (V): HA 5.316 5.316 5.080 0.236 RESID 89 (V): C 174.931 174.931 174.919 0.012 RESID 89 (V): CA 57.727 57.727 58.726 -0.999 RESID 89 (V): CB 37.167 37.167 36.023 1.144 RESID 89 (V): H 8.614 8.614 8.891 -0.277 RESID 90 (T): N 110.896 110.896 114.253 -3.357 RESID 90 (T): HA 4.356 4.356 4.591 -0.235 RESID 90 (T): C 173.950 173.950 175.314 -1.364 RESID 90 (T): CA 60.794 60.794 60.426 0.368 RESID 90 (T): CB 67.685 67.685 68.160 -0.475 RESID 90 (T): H 8.329 8.329 8.278 0.051 RESID 91 (P): HA 4.148 4.148 4.284 -0.136 RESID 91 (P): C 176.265 176.265 178.398 -2.133 RESID 91 (P): CA 66.409 66.409 65.211 1.198 RESID 91 (P): CB 32.068 32.068 31.500 0.568 RESID 92 (S): N 106.310 106.310 111.296 -4.986 RESID 92 (S): HA 4.469 4.469 4.261 0.208 RESID 92 (S): C 173.883 173.883 174.396 -0.513 RESID 92 (S): CA 57.301 57.301 59.093 -1.792 RESID 92 (S): CB 63.470 63.470 62.352 1.118 RESID 92 (S): H 7.636 7.636 8.336 -0.700 RESID 93 (H): N 127.779 127.779 124.547 3.232 RESID 93 (H): HA 4.383 4.383 4.772 -0.389 RESID 93 (H): C 173.836 173.836 173.301 0.535 RESID 93 (H): CA 55.722 55.722 55.706 0.016 RESID 93 (H): CB 33.069 33.069 30.709 2.360 RESID 93 (H): H 8.035 8.035 7.729 0.306 RESID 94 (P): HA 4.266 4.266 4.344 -0.078 RESID 94 (P): C 175.370 175.370 175.099 0.271 RESID 94 (P): CA 62.587 62.587 63.450 -0.863 RESID 94 (P): CB 32.600 32.600 31.968 0.632 RESID 95 (V): N 127.151 127.151 121.149 6.002 RESID 95 (V): HA 4.364 4.364 4.504 -0.140 RESID 95 (V): C 174.196 174.196 175.381 -1.185 RESID 95 (V): CA 61.493 61.493 60.667 0.826 RESID 95 (V): CB 34.238 34.238 35.008 -0.770 RESID 95 (V): H 9.618 9.618 8.893 0.725 RESID 96 (L): N 130.214 130.214 128.404 1.810 RESID 96 (L): HA 3.929 3.929 4.129 -0.200 RESID 96 (L): C 174.013 174.013 174.945 -0.932 RESID 96 (L): CA 54.977 54.977 54.309 0.668 RESID 96 (L): CB 40.168 40.168 41.438 -1.270 RESID 96 (L): H 8.563 8.563 8.644 -0.081 RESID 97 (L): N 128.193 128.193 127.813 0.380 RESID 97 (L): HA 5.549 5.549 5.203 0.346 RESID 97 (L): C 176.507 176.507 175.199 1.308 RESID 97 (L): CA 52.530 52.530 53.619 -1.089 RESID 97 (L): CB 45.894 45.894 45.191 0.703 RESID 97 (L): H 8.817 8.817 8.910 -0.093 RESID 98 (F): N 118.850 118.850 123.690 -4.840 RESID 98 (F): HA 4.825 4.825 4.963 -0.138 RESID 98 (F): C 175.879 175.879 174.737 1.142 RESID 98 (F): CA 56.573 56.573 56.953 -0.380 RESID 98 (F): CB 39.816 39.816 40.081 -0.265 RESID 98 (F): H 8.029 8.029 8.350 -0.321 RESID 99 (R): N 131.780 131.780 126.049 5.731 RESID 99 (R): HA 4.349 4.349 4.562 -0.213 RESID 99 (R): C 173.886 173.886 175.132 -1.246 RESID 99 (R): CA 55.670 55.670 56.057 -0.387 RESID 99 (R): CB 31.427 31.427 31.039 0.388 RESID 99 (R): H 8.293 8.293 7.979 0.314 RESID 100 (D): N 122.005 122.005 119.137 2.868 RESID 100 (D): HA 4.140 4.140 4.476 -0.336 RESID 100 (D): C 174.790 174.790 175.318 -0.528 RESID 100 (D): CA 54.491 54.491 55.238 -0.747 RESID 100 (D): CB 39.085 39.085 40.877 -1.792 RESID 100 (D): H 8.079 8.079 8.768 -0.689 RESID 101 (G): N 104.639 104.639 103.814 0.825 RESID 101 (G): C 172.482 172.482 171.863 0.619 RESID 101 (G): CA 43.322 43.322 44.189 -0.867 RESID 101 (G): H 5.574 5.574 7.450 -1.876 RESID 102 (L): N 120.747 120.747 121.490 -0.743 RESID 102 (L): HA 4.612 4.612 4.190 0.422 RESID 102 (L): C 177.127 177.127 176.475 0.652 RESID 102 (L): CA 55.166 55.166 54.762 0.404 RESID 102 (L): CB 41.706 41.706 41.203 0.503 RESID 102 (L): H 8.180 8.180 8.319 -0.139 RESID 103 (Q): N 122.509 122.509 121.998 0.511 RESID 103 (Q): HA 4.365 4.365 4.602 -0.237 RESID 103 (Q): C 173.389 173.389 173.869 -0.480 RESID 103 (Q): CA 54.601 54.601 53.851 0.750 RESID 103 (Q): CB 33.163 33.163 31.663 1.500 RESID 103 (Q): H 8.769 8.769 8.006 0.763 RESID 104 (W): N 123.852 123.852 124.550 -0.698 RESID 104 (W): HA 5.022 5.022 5.269 -0.247 RESID 104 (W): C 176.621 176.621 176.456 0.165 RESID 104 (W): CA 55.603 55.603 56.712 -1.109 RESID 104 (W): CB 29.791 29.791 30.456 -0.665 RESID 104 (W): H 8.424 8.424 8.611 -0.187 RESID 105 (V): N 128.055 128.055 124.276 3.779 RESID 105 (V): HA 4.619 4.619 4.567 0.052 RESID 105 (V): C 173.117 173.117 174.244 -1.127 RESID 105 (V): CA 59.144 59.144 58.648 0.496 RESID 105 (V): CB 36.577 36.577 35.435 1.142 RESID 105 (V): H 9.514 9.514 9.097 0.417 RESID 106 (P): HA 4.073 4.073 4.656 -0.583 RESID 106 (P): C 177.975 177.975 177.773 0.202 RESID 106 (P): CA 63.186 63.186 62.464 0.722 RESID 106 (P): CB 32.288 32.288 32.213 0.075 RESID 107 (A): N 126.217 126.217 126.609 -0.392 RESID 107 (A): HA 3.912 3.912 3.993 -0.081 RESID 107 (A): C 178.663 178.663 179.058 -0.395 RESID 107 (A): CA 55.744 55.744 54.781 0.963 RESID 107 (A): CB 19.902 19.902 18.562 1.340 RESID 107 (A): H 8.580 8.580 8.490 0.090 RESID 108 (A): N 114.533 114.533 119.887 -5.354 RESID 108 (A): HA 3.943 3.943 4.120 -0.177 RESID 108 (A): C 178.282 178.282 178.652 -0.370 RESID 108 (A): CA 54.047 54.047 54.048 -0.001 RESID 108 (A): CB 19.190 19.190 19.111 0.079 RESID 108 (A): H 8.445 8.445 8.036 0.409 RESID 109 (E): N 115.391 115.391 116.233 -0.842 RESID 109 (E): HA 4.238 4.238 4.505 -0.267 RESID 109 (E): C 176.332 176.332 176.127 0.205 RESID 109 (E): CA 55.541 55.541 55.858 -0.317 RESID 109 (E): CB 30.400 30.400 30.803 -0.403 RESID 109 (E): H 8.442 8.442 8.147 0.295 RESID 110 (V): N 123.841 123.841 120.221 3.620 RESID 110 (V): HA 3.702 3.702 4.203 -0.501 RESID 110 (V): C 174.370 174.370 175.999 -1.629 RESID 110 (V): CA 63.731 63.731 63.000 0.731 RESID 110 (V): CB 31.337 31.337 31.992 -0.655 RESID 110 (V): H 7.415 7.415 7.375 0.040 RESID 111 (K): N 127.429 127.429 124.980 2.449 RESID 111 (K): HA 4.859 4.859 4.847 0.012 RESID 111 (K): C 173.545 173.545 173.952 -0.407 RESID 111 (K): CA 52.966 52.966 52.550 0.416 RESID 111 (K): CB 33.950 33.950 32.802 1.148 RESID 111 (K): H 9.357 9.357 9.389 -0.032 RESID 112 (P): HA 3.947 3.947 4.368 -0.421 RESID 112 (P): C 177.352 177.352 177.175 0.177 RESID 112 (P): CA 63.794 63.794 63.930 -0.136 RESID 112 (P): CB 30.987 30.987 30.983 0.003 RESID 113 (G): N 114.201 114.201 114.031 0.170 RESID 113 (G): C 175.631 175.631 174.945 0.686 RESID 113 (G): CA 45.040 45.040 44.620 0.421 RESID 113 (G): H 8.959 8.959 8.223 0.736 RESID 114 (D): N 120.196 120.196 121.863 -1.667 RESID 114 (D): HA 4.793 4.793 4.646 0.147 RESID 114 (D): C 174.294 174.294 175.748 -1.454 RESID 114 (D): CA 55.690 55.690 55.416 0.274 RESID 114 (D): CB 42.859 42.859 41.947 0.912 RESID 114 (D): H 7.969 7.969 7.885 0.084 RESID 115 (V): N 118.255 118.255 120.672 -2.417 RESID 115 (V): HA 4.633 4.633 4.727 -0.094 RESID 115 (V): C 174.847 174.847 175.992 -1.145 RESID 115 (V): CA 61.329 61.329 62.322 -0.993 RESID 115 (V): CB 34.050 34.050 32.757 1.293 RESID 115 (V): H 9.226 9.226 8.569 0.657 RESID 116 (V): N 126.711 126.711 128.608 -1.897 RESID 116 (V): HA 4.610 4.610 4.652 -0.042 RESID 116 (V): C 175.688 175.688 175.693 -0.005 RESID 116 (V): CA 60.962 60.962 61.013 -0.051 RESID 116 (V): CB 33.333 33.333 33.358 -0.025 RESID 116 (V): H 8.953 8.953 9.223 -0.270 RESID 117 (V): N 127.277 127.277 124.405 2.872 RESID 117 (V): HA 4.421 4.421 4.243 0.178 RESID 117 (V): C 175.254 175.254 175.009 0.245 RESID 117 (V): CA 62.522 62.522 62.675 -0.153 RESID 117 (V): CB 32.997 32.997 31.597 1.400 RESID 117 (V): H 8.095 8.095 8.349 -0.254 RESID 118 (G): N 114.178 114.178 113.507 0.671 RESID 118 (G): C 172.131 172.131 172.022 0.109 RESID 118 (G): CA 43.859 43.859 45.641 -1.782 RESID 118 (G): H 8.672 8.672 8.087 0.585 RESID 119 (V): N 115.050 115.050 118.168 -3.118 RESID 119 (V): HA 4.710 4.710 4.598 0.112 RESID 119 (V): C 176.094 176.094 174.627 1.467 RESID 119 (V): CA 59.556 59.556 59.233 0.323 RESID 119 (V): CB 33.825 33.825 36.169 -2.344 RESID 119 (V): H 8.878 8.878 8.024 0.854 RESID 120 (R): N 122.088 122.088 122.599 -0.511 RESID 120 (R): HA 4.083 4.083 4.371 -0.288 RESID 120 (R): CA 57.109 57.109 56.862 0.247 RESID 120 (R): CB 30.333 30.333 30.273 0.060 RESID 120 (R): H 8.074 8.074 8.662 -0.588 RESID 122 (E): HA 3.847 3.847 3.980 -0.133 RESID 122 (E): C 177.588 177.588 177.808 -0.220 RESID 122 (E): CA 58.484 58.484 58.419 0.065 RESID 122 (E): CB 29.328 29.328 28.620 0.708 RESID 123 (V): N 117.684 117.684 118.861 -1.177 RESID 123 (V): HA 3.552 3.552 3.766 -0.214 RESID 123 (V): C 176.621 176.621 176.706 -0.085 RESID 123 (V): CA 64.512 64.512 64.920 -0.408 RESID 123 (V): CB 31.373 31.373 31.956 -0.583 RESID 123 (V): H 7.478 7.478 7.527 -0.049 RESID 124 (L): HA 3.541 3.541 4.037 -0.496 RESID 124 (L): CA 56.172 56.172 56.259 -0.087 RESID 124 (L): CB 41.018 41.018 41.223 -0.205 RESID 125 (R): N 115.731 115.731 118.073 -2.342 RESID 125 (R): HA 4.079 4.079 4.253 -0.174 RESID 125 (R): CA 56.395 56.395 56.791 -0.397 RESID 125 (R): CB 30.616 30.616 30.635 -0.019 RESID 125 (R): H 7.309 7.309 7.822 -0.513 RESID 128 (I): HA 4.259 4.259 4.192 0.067 RESID 128 (I): C 175.364 175.364 175.384 -0.020 RESID 128 (I): CA 60.258 60.258 59.675 0.583 RESID 128 (I): CB 39.468 39.468 39.806 -0.338 RESID 129 (I): N 124.348 124.348 125.208 -0.860 RESID 129 (I): HA 4.134 4.134 4.219 -0.085 RESID 129 (I): C 175.405 175.405 174.811 0.594 RESID 129 (I): CA 61.037 61.037 62.309 -1.272 RESID 129 (I): CB 38.665 38.665 37.946 0.719 RESID 129 (I): H 8.144 8.144 8.308 -0.164 RESID 130 (S): N 119.415 119.415 122.137 -2.722 RESID 130 (S): HA 4.556 4.556 4.753 -0.197 RESID 130 (S): C 173.783 173.783 173.144 0.639 RESID 130 (S): CA 57.557 57.557 57.383 0.174 RESID 130 (S): CB 64.702 64.702 65.424 -0.722 RESID 130 (S): H 8.042 8.042 8.398 -0.356 RESID 131 (K): N 122.113 122.113 121.713 0.400 RESID 131 (K): HA 4.251 4.251 4.245 0.006 RESID 131 (K): CA 57.112 57.112 55.863 1.249 RESID 131 (K): CB 33.030 33.030 33.529 -0.499 RESID 131 (K): H 8.188 8.188 8.170 0.018 RESID 132 (G): N 110.137 110.137 106.942 3.195 RESID 132 (G): C 173.028 173.028 173.516 -0.488 RESID 132 (G): CA 45.721 45.721 45.524 0.197 RESID 132 (G): H 8.434 8.434 8.458 -0.024 RESID 133 (E): N 121.480 121.480 119.377 2.103 RESID 133 (E): HA 4.260 4.260 4.740 -0.480 RESID 133 (E): C 175.341 175.341 174.965 0.376 RESID 133 (E): CA 55.948 55.948 55.338 0.610 RESID 133 (E): CB 30.426 30.426 31.678 -1.252 RESID 133 (E): H 7.586 7.586 8.052 -0.466 RESID 134 (L): HA 4.506 4.506 4.943 -0.437 RESID 134 (L): C 175.688 175.688 175.624 0.064 RESID 134 (L): CA 54.483 54.483 54.000 0.483 RESID 134 (L): CB 42.588 42.588 46.097 -3.509 RESID 135 (E): N 122.400 122.400 121.378 1.022 RESID 135 (E): HA 4.086 4.086 4.470 -0.384 RESID 135 (E): C 173.258 173.258 174.944 -1.686 RESID 135 (E): CA 54.246 54.246 55.063 -0.817 RESID 135 (E): CB 33.148 33.148 33.522 -0.374 RESID 135 (E): H 8.459 8.459 8.692 -0.233 RESID 136 (F): N 123.681 123.681 122.925 0.756 RESID 136 (F): HA 4.888 4.888 5.575 -0.687 RESID 136 (F): C 175.369 175.369 174.913 0.456 RESID 136 (F): CA 55.810 55.810 56.524 -0.714 RESID 136 (F): CB 39.621 39.621 40.481 -0.860 RESID 136 (F): H 8.176 8.176 8.072 0.104 RESID 137 (H): N 124.198 124.198 120.239 3.959 RESID 137 (H): HA 4.656 4.656 4.893 -0.237 RESID 137 (H): C 174.401 174.401 173.914 0.487 RESID 137 (H): CA 54.621 54.621 55.028 -0.407 RESID 137 (H): CB 34.658 34.658 33.111 1.547 RESID 137 (H): H 9.385 9.385 9.338 0.047 RESID 138 (E): N 125.695 125.695 124.402 1.293 RESID 138 (E): HA 4.596 4.596 5.020 -0.424 RESID 138 (E): C 176.395 176.395 175.886 0.509 RESID 138 (E): CA 56.986 56.986 55.510 1.476 RESID 138 (E): CB 31.092 31.092 31.492 -0.400 RESID 138 (E): H 8.687 8.687 8.908 -0.221 RESID 139 (V): N 125.638 125.638 125.690 -0.052 RESID 139 (V): HA 4.041 4.041 4.071 -0.030 RESID 139 (V): C 176.776 176.776 175.642 1.134 RESID 139 (V): CA 63.541 63.541 64.115 -0.574 RESID 139 (V): CB 31.861 31.861 31.960 -0.099 RESID 139 (V): H 9.167 9.167 8.675 0.492 RESID 140 (S): N 127.375 127.375 122.770 4.605 RESID 140 (S): HA 4.505 4.505 4.513 -0.008 RESID 140 (S): C 174.469 174.469 174.656 -0.187 RESID 140 (S): CA 59.725 59.725 59.496 0.229 RESID 140 (S): CB 64.262 64.262 63.632 0.630 RESID 140 (S): H 9.574 9.574 9.083 0.491 RESID 141 (S): N 112.596 112.596 113.356 -0.760 RESID 141 (S): HA 4.499 4.499 4.754 -0.255 RESID 141 (S): C 171.496 171.496 172.214 -0.718 RESID 141 (S): CA 58.020 58.020 57.933 0.087 RESID 141 (S): CB 64.809 64.809 65.103 -0.294 RESID 141 (S): H 7.633 7.633 7.688 -0.055 RESID 142 (V): N 120.003 120.003 117.978 2.025 RESID 142 (V): HA 5.085 5.085 5.366 -0.281 RESID 142 (V): C 174.988 174.988 174.472 0.516 RESID 142 (V): CA 61.126 61.126 59.810 1.316 RESID 142 (V): CB 35.465 35.465 36.097 -0.632 RESID 142 (V): H 8.332 8.332 8.414 -0.082 RESID 143 (R): N 122.539 122.539 121.871 0.668 RESID 143 (R): HA 4.728 4.728 4.696 0.032 RESID 143 (R): C 173.524 173.524 173.856 -0.332 RESID 143 (R): CA 54.768 54.768 54.716 0.052 RESID 143 (R): CB 33.835 33.835 33.504 0.331 RESID 143 (R): H 8.437 8.437 8.429 0.008 RESID 144 (I): N 122.940 122.940 122.374 0.566 RESID 144 (I): HA 4.741 4.741 4.863 -0.122 RESID 144 (I): C 176.564 176.564 176.419 0.145 RESID 144 (I): CA 60.667 60.667 61.155 -0.488 RESID 144 (I): CB 38.329 38.329 38.850 -0.521 RESID 144 (I): H 8.398 8.398 8.473 -0.075 RESID 145 (I): N 122.362 122.362 123.246 -0.884 RESID 145 (I): HA 4.671 4.671 4.787 -0.116 RESID 145 (I): C 175.094 175.094 174.425 0.669 RESID 145 (I): CA 59.016 59.016 59.177 -0.161 RESID 145 (I): CB 41.387 41.387 41.705 -0.318 RESID 145 (I): H 9.176 9.176 8.996 0.180 RESID 146 (D): N 122.990 122.990 123.861 -0.871 RESID 146 (D): HA 4.560 4.560 5.185 -0.625 RESID 146 (D): C 175.190 175.190 175.641 -0.451 RESID 146 (D): CA 55.437 55.437 52.741 2.696 RESID 146 (D): CB 41.088 41.088 40.373 0.715 RESID 146 (D): H 8.390 8.390 8.633 -0.243 RESID 147 (Y): N 125.108 125.108 123.710 1.398 RESID 147 (Y): HA 4.520 4.520 4.286 0.234 RESID 147 (Y): C 174.060 174.060 175.811 -1.751 RESID 147 (Y): CA 59.911 59.911 59.829 0.082 RESID 147 (Y): CB 42.677 42.677 38.894 3.783 RESID 147 (Y): H 8.396 8.396 7.814 0.582 RESID 148 (N): N 118.814 118.814 116.250 2.564 RESID 148 (N): HA 4.491 4.491 4.437 0.054 RESID 148 (N): C 173.649 173.649 173.356 0.293 RESID 148 (N): CA 53.953 53.953 54.418 -0.465 RESID 148 (N): CB 37.436 37.436 37.397 0.039 RESID 148 (N): H 8.863 8.863 8.381 0.482 RESID 149 (N): N 116.893 116.893 115.630 1.263 RESID 149 (N): HA 4.122 4.122 4.900 -0.778 RESID 149 (N): C 173.934 173.934 173.436 0.498 RESID 149 (N): CA 51.636 51.636 51.745 -0.109 RESID 149 (N): CB 40.339 40.339 41.450 -1.111 RESID 149 (N): H 7.585 7.585 7.989 -0.404 RESID 150 (W): N 120.709 120.709 119.301 1.408 RESID 150 (W): HA 4.678 4.678 5.050 -0.372 RESID 150 (W): C 177.334 177.334 176.184 1.150 RESID 150 (W): CA 57.233 57.233 58.197 -0.964 RESID 150 (W): CB 31.258 31.258 30.221 1.037 RESID 150 (W): H 9.263 9.263 8.411 0.852 RESID 151 (V): N 123.128 123.128 114.135 8.993 RESID 151 (V): HA 4.979 4.979 4.497 0.482 RESID 151 (V): C 174.470 174.470 174.111 0.359 RESID 151 (V): CA 59.841 59.841 59.882 -0.041 RESID 151 (V): CB 33.993 33.993 34.247 -0.254 RESID 151 (V): H 9.823 9.823 9.082 0.741 RESID 152 (Y): N 116.381 116.381 120.844 -4.463 RESID 152 (Y): HA 5.641 5.641 5.670 -0.029 RESID 152 (Y): C 175.174 175.174 174.810 0.364 RESID 152 (Y): CA 56.937 56.937 54.999 1.938 RESID 152 (Y): CB 46.572 46.572 42.066 4.506 RESID 152 (Y): H 8.845 8.845 8.823 0.022 RESID 153 (D): N 115.132 115.132 118.632 -3.500 RESID 153 (D): HA 4.942 4.942 4.516 0.426 RESID 153 (D): CA 53.483 53.483 53.726 -0.243 RESID 153 (D): CB 45.493 45.493 45.273 0.220 RESID 153 (D): H 9.159 9.159 9.033 0.126 RESID 154 (L): N 125.403 125.403 124.173 1.230 RESID 154 (L): HA 4.769 4.769 4.748 0.021 RESID 154 (L): C 174.350 174.350 174.454 -0.104 RESID 154 (L): CA 53.766 53.766 54.150 -0.384 RESID 154 (L): CB 44.007 44.007 45.339 -1.332 RESID 154 (L): H 7.726 7.726 8.929 -1.203 RESID 155 (V): N 123.814 123.814 126.103 -2.289 RESID 155 (V): HA 3.325 3.325 4.319 -0.994 RESID 155 (V): C 171.326 171.326 174.127 -2.801 RESID 155 (V): CA 65.594 65.594 61.398 4.196 RESID 155 (V): CB 31.323 31.323 32.461 -1.138 RESID 155 (V): H 7.987 7.987 8.793 -0.806 RESID 156 (I): N 129.817 129.817 127.064 2.753 RESID 156 (I): HA 4.590 4.590 4.586 0.004 RESID 156 (I): CA 56.221 56.221 56.856 -0.635 RESID 156 (I): CB 37.152 37.152 37.608 -0.456 RESID 156 (I): H 8.405 8.405 8.436 -0.031 RESID 157 (P): HA 3.960 3.960 4.317 -0.357 RESID 157 (P): C 177.753 177.753 178.190 -0.437 RESID 157 (P): CA 64.867 64.867 64.684 0.183 RESID 157 (P): CB 32.242 32.242 32.035 0.207 RESID 158 (E): N 114.041 114.041 119.322 -5.281 RESID 158 (E): HA 3.798 3.798 4.138 -0.340 RESID 158 (E): C 177.331 177.331 177.246 0.085 RESID 158 (E): CA 60.352 60.352 58.975 1.377 RESID 158 (E): CB 29.790 29.790 29.604 0.186 RESID 158 (E): H 8.514 8.514 8.726 -0.212 RESID 159 (T): HA 4.293 4.293 4.507 -0.214 RESID 159 (T): CA 61.164 61.164 61.404 -0.240 RESID 159 (T): CB 69.357 69.357 70.197 -0.840 RESID 160 (H): HA 4.558 4.558 4.137 0.421 RESID 160 (H): CA 56.471 56.471 57.712 -1.241 RESID 160 (H): CB 26.949 26.949 27.608 -0.659 RESID 161 (N): N 112.009 112.009 112.301 -0.292 RESID 161 (N): HA 5.495 5.495 5.498 -0.003 RESID 161 (N): C 172.784 172.784 172.907 -0.123 RESID 161 (N): CA 53.627 53.627 52.490 1.137 RESID 161 (N): CB 43.014 43.014 42.629 0.385 RESID 161 (N): H 7.409 7.409 7.553 -0.144 RESID 162 (F): N 117.936 117.936 115.618 2.318 RESID 162 (F): HA 5.669 5.669 5.421 0.248 RESID 162 (F): C 172.062 172.062 172.942 -0.880 RESID 162 (F): CA 55.767 55.767 56.270 -0.503 RESID 162 (F): CB 42.015 42.015 42.002 0.013 RESID 162 (F): H 9.122 9.122 9.001 0.121 RESID 163 (I): N 118.944 118.944 121.427 -2.483 RESID 163 (I): HA 4.525 4.525 4.464 0.061 RESID 163 (I): C 175.944 175.944 175.882 0.062 RESID 163 (I): CA 60.419 60.419 59.636 0.782 RESID 163 (I): CB 39.099 39.099 39.533 -0.434 RESID 163 (I): H 8.138 8.138 7.979 0.159 RESID 164 (A): N 130.875 130.875 129.334 1.541 RESID 164 (A): HA 4.626 4.626 4.865 -0.239 RESID 164 (A): C 176.524 176.524 176.690 -0.166 RESID 164 (A): CA 50.869 50.869 49.524 1.345 RESID 164 (A): CB 18.245 18.245 18.827 -0.582 RESID 164 (A): H 8.855 8.855 8.785 0.070 RESID 165 (P): HA 4.055 4.055 4.278 -0.223 RESID 165 (P): C 175.696 175.696 177.081 -1.385 RESID 165 (P): CA 65.412 65.412 64.894 0.518 RESID 165 (P): CB 31.471 31.471 31.864 -0.393 RESID 166 (N): N 110.242 110.242 115.005 -4.763 RESID 166 (N): HA 4.406 4.406 4.448 -0.042 RESID 166 (N): C 175.829 175.829 175.693 0.136 RESID 166 (N): CA 51.700 51.700 53.703 -2.003 RESID 166 (N): CB 36.810 36.810 38.431 -1.621 RESID 166 (N): H 7.110 7.110 8.337 -1.227 RESID 167 (G): N 107.896 107.896 107.589 0.307 RESID 167 (G): C 174.016 174.016 173.823 0.193 RESID 167 (G): CA 44.914 44.914 45.457 -0.543 RESID 167 (G): H 8.382 8.382 7.959 0.423 RESID 168 (L): N 118.313 118.313 121.290 -2.977 RESID 168 (L): HA 4.056 4.056 4.048 0.008 RESID 168 (L): C 175.183 175.183 176.265 -1.082 RESID 168 (L): CA 55.870 55.870 54.558 1.312 RESID 168 (L): CB 40.912 40.912 42.525 -1.613 RESID 168 (L): H 7.253 7.253 7.512 -0.259 RESID 169 (V): HA 4.140 4.140 4.327 -0.187 RESID 169 (V): C 175.014 175.014 174.896 0.118 RESID 169 (V): CA 62.028 62.028 61.398 0.630 RESID 169 (V): CB 31.514 31.514 32.946 -1.432 RESID 170 (L): N 130.247 130.247 127.149 3.098 RESID 170 (L): HA 4.730 4.730 4.841 -0.111 RESID 170 (L): CA 53.221 53.221 53.028 0.193 RESID 170 (L): CB 41.853 41.853 44.522 -2.669 RESID 170 (L): H 8.994 8.994 8.822 0.172 RESID 171 (H): HA 4.565 4.565 4.863 -0.298 RESID 171 (H): CA 55.528 55.528 55.383 0.145 RESID 172 (N): N 125.325 125.325 123.109 2.216 RESID 172 (N): HA 4.714 4.714 4.900 -0.186 RESID 172 (N): CA 55.849 55.849 52.930 2.919 RESID 172 (N): H 7.857 7.857 8.045 -0.188 N HA C CA CB H RESID 3 (A): -4.401 0.015 0.454 0.409 2.446 -0.406 RESID 4 (R): -6.045 0.027 -5.570 -0.984 1.789 -0.510 RESID 5 (D): -3.698 -0.358 -0.408 -2.774 -1.356 0.466 RESID 6 (T): 3.009 -0.421 -0.695 1.024 0.305 0.137 RESID 7 (E): 3.834 -0.387 0.261 0.770 -0.141 -0.177 RESID 8 (V): -5.256 -0.058 -0.047 -0.215 -0.799 0.044 RESID 9 (Y): -5.149 -0.062 0.415 0.193 -0.218 -1.689 RESID 10 (Y): 3.028 0.672 -1.051 0.242 -0.437 -0.532 RESID 11 (E): -1.481 0.047 0.751 -1.558 -0.550 0.814 RESID 12 (N): 3.241 -0.231 4.651 1.371 0.520 0.041 RESID 13 (D): -7.113 -0.247 ----- -1.815 0.341 -0.173 RESID 14 (T): ----- 0.530 0.213 -2.668 2.130 ----- RESID 15 (V): 3.716 -0.323 0.692 0.585 -1.905 1.212 RESID 16 (P): ----- -0.690 -0.344 -0.550 0.704 ----- RESID 17 (H): -3.962 -0.514 -1.335 -0.146 -2.223 -0.566 RESID 18 (M): -3.474 0.180 0.572 -0.223 -0.316 -0.555 RESID 19 (E): -3.906 -0.062 0.414 -0.735 -1.167 -1.027 RESID 20 (S): 1.841 -0.225 0.416 -0.801 0.248 -0.303 RESID 21 (I): -4.247 0.160 -1.281 -2.732 -0.335 -0.310 RESID 22 (E): 1.656 -0.582 -0.978 -0.622 0.809 -1.185 RESID 23 (E): 3.577 -0.256 -0.235 0.498 -0.685 -0.475 RESID 24 (M): 3.138 -0.485 -0.205 2.041 0.274 0.167 RESID 25 (Y): -1.722 -0.280 -0.677 0.954 1.558 0.079 RESID 26 (S): -0.568 -0.123 0.435 0.741 0.272 0.216 RESID 27 (K): -0.751 -0.149 0.635 -0.005 -0.109 0.350 RESID 28 (Y): -1.604 -0.153 0.118 2.198 -0.369 -0.069 RESID 29 (A): 5.912 -0.211 1.859 0.104 -0.222 0.748 RESID 30 (S): -1.486 -0.224 -1.225 0.393 -0.321 -0.281 RESID 31 (M): -1.960 -0.018 -1.047 -0.423 1.665 -1.022 RESID 32 (N): 0.711 -0.061 0.527 0.468 0.180 0.546 RESID 33 (G): 1.366 ----- -2.589 -0.414 ----- 0.143 RESID 34 (E): -7.162 0.174 -0.344 -1.495 2.643 -0.883 RESID 35 (L): -1.062 0.155 -0.855 -0.169 0.742 0.418 RESID 36 (P): ----- 0.138 0.661 0.172 -0.871 ----- RESID 37 (F): 6.005 -0.302 -1.580 1.023 0.470 0.204 RESID 38 (D): 7.696 -0.609 -1.119 -0.078 -1.718 0.040 RESID 39 (N): 7.387 0.040 -0.774 0.040 -1.769 -1.065 RESID 40 (G): 4.608 ----- 1.004 0.118 ----- 0.810 RESID 41 (Y): 7.335 -0.288 -1.140 0.418 0.751 0.376 RESID 42 (A): -1.078 0.514 1.191 -0.174 1.576 0.030 RESID 43 (V): -1.786 -0.176 -0.039 -0.524 1.229 0.224 RESID 44 (P): ----- -0.265 -0.788 -0.004 0.101 ----- RESID 45 (L): -6.333 -0.253 -0.975 -0.753 0.876 -1.099 RESID 46 (D): -0.728 0.018 -0.560 0.182 -0.052 -0.357 RESID 47 (N): 0.092 0.049 -0.399 -0.097 0.439 -0.536 RESID 48 (V): 1.657 -0.302 0.277 1.052 -0.496 0.464 RESID 49 (F): -0.256 -0.333 0.215 0.315 -0.415 0.094 RESID 50 (V): -0.612 0.157 0.743 -1.503 -0.835 -0.194 RESID 51 (Y): -6.839 0.147 -0.044 0.381 1.671 0.500 RESID 52 (T): -6.885 0.083 -2.166 -0.175 -1.017 -0.283 RESID 53 (L): 2.188 -0.083 -0.445 -0.191 0.091 0.266 RESID 54 (D): 0.500 -0.024 -0.328 -0.356 0.570 0.226 RESID 55 (I): -0.141 -0.315 0.105 2.420 1.012 0.244 RESID 56 (A): 0.852 -0.046 0.170 0.261 -0.489 -0.172 RESID 57 (S): -2.807 -0.093 0.681 0.075 0.923 -0.462 RESID 58 (G): 2.236 ----- -0.698 0.098 ----- 0.118 RESID 59 (E): -0.079 -0.210 -0.306 1.737 -0.205 0.012 RESID 60 (I): 0.722 0.547 -0.344 -0.979 -0.114 -0.270 RESID 61 (K): -2.087 -0.033 -0.257 -0.320 0.658 0.005 RESID 62 (K): -0.886 -0.149 0.118 -0.778 0.400 -0.152 RESID 63 (T): 1.832 -0.020 -1.108 0.338 -0.702 0.130 RESID 64 (R): 0.486 -0.691 1.498 1.224 -0.130 -0.934 RESID 65 (A): 0.992 0.003 0.545 0.188 -0.356 -0.475 RESID 66 (S): -1.920 -0.073 0.827 0.557 0.178 0.289 RESID 67 (Y): 1.284 -0.167 -0.743 1.079 1.153 -0.145 RESID 68 (I): 0.111 0.443 -1.345 -0.607 1.176 0.082 RESID 69 (Y): 2.614 0.411 0.547 -0.881 0.633 -0.054 RESID 70 (R): 0.028 -0.380 -1.262 -0.149 -0.356 0.148 RESID 71 (E): -3.352 -0.000 0.103 -0.045 -0.537 -0.655 RESID 72 (K): 4.557 -0.431 0.618 1.573 -1.062 0.369 RESID 73 (V): -0.620 0.074 -0.051 -0.539 0.825 -0.731 RESID 74 (E): -0.844 -0.258 1.809 2.322 0.620 -0.519 RESID 75 (K): -1.303 -0.023 0.003 0.433 1.784 0.397 RESID 76 (L): -9.001 -0.171 0.258 -0.998 -1.595 -0.502 RESID 77 (I): -2.061 -0.252 0.324 -0.827 -2.181 0.035 RESID 78 (E): -1.589 -0.195 -0.287 0.010 0.254 0.548 RESID 79 (I): 2.723 -0.185 -0.123 0.404 0.434 0.408 RESID 80 (K): 0.117 -0.485 0.277 0.727 -1.695 -0.208 RESID 81 (L): -0.297 0.397 2.533 -0.084 -1.345 -0.583 RESID 82 (S): 2.241 -0.102 -0.870 0.272 -0.319 0.513 RESID 83 (S): -0.905 -0.129 -0.118 -1.104 -0.147 -0.597 RESID 84 (G): -0.087 ----- 0.098 -0.439 ----- -0.028 RESID 85 (Y): -1.300 -0.033 -0.210 0.089 -1.095 -0.715 RESID 86 (S): -0.258 -0.072 -0.213 0.247 -0.090 0.379 RESID 87 (L): 0.787 -0.157 -2.178 -0.185 -0.624 -0.194 RESID 88 (K): -0.982 0.239 -0.251 0.305 0.696 0.051 RESID 89 (V): -6.479 0.236 0.012 -0.999 1.144 -0.277 RESID 90 (T): -3.357 -0.235 -1.364 0.368 -0.475 0.051 RESID 91 (P): ----- -0.136 -2.133 1.198 0.568 ----- RESID 92 (S): -4.986 0.208 -0.513 -1.792 1.118 -0.700 RESID 93 (H): 3.232 -0.389 0.535 0.016 2.360 0.306 RESID 94 (P): ----- -0.078 0.271 -0.863 0.632 ----- RESID 95 (V): 6.002 -0.140 -1.185 0.826 -0.770 0.725 RESID 96 (L): 1.810 -0.200 -0.932 0.668 -1.270 -0.081 RESID 97 (L): 0.380 0.346 1.308 -1.089 0.703 -0.093 RESID 98 (F): -4.840 -0.138 1.142 -0.380 -0.265 -0.321 RESID 99 (R): 5.731 -0.213 -1.246 -0.387 0.388 0.314 RESID 100 (D): 2.868 -0.336 -0.528 -0.747 -1.792 -0.689 RESID 101 (G): 0.825 ----- 0.619 -0.867 ----- -1.876 RESID 102 (L): -0.743 0.422 0.652 0.404 0.503 -0.139 RESID 103 (Q): 0.511 -0.237 -0.480 0.750 1.500 0.763 RESID 104 (W): -0.698 -0.247 0.165 -1.109 -0.665 -0.187 RESID 105 (V): 3.779 0.052 -1.127 0.496 1.142 0.417 RESID 106 (P): ----- -0.583 0.202 0.722 0.075 ----- RESID 107 (A): -0.392 -0.081 -0.395 0.963 1.340 0.090 RESID 108 (A): -5.354 -0.177 -0.370 -0.001 0.079 0.409 RESID 109 (E): -0.842 -0.267 0.205 -0.317 -0.403 0.295 RESID 110 (V): 3.620 -0.501 -1.629 0.731 -0.655 0.040 RESID 111 (K): 2.449 0.012 -0.407 0.416 1.148 -0.032 RESID 112 (P): ----- -0.421 0.177 -0.136 0.003 ----- RESID 113 (G): 0.170 ----- 0.686 0.421 ----- 0.736 RESID 114 (D): -1.667 0.147 -1.454 0.274 0.912 0.084 RESID 115 (V): -2.417 -0.094 -1.145 -0.993 1.293 0.657 RESID 116 (V): -1.897 -0.042 -0.005 -0.051 -0.025 -0.270 RESID 117 (V): 2.872 0.178 0.245 -0.153 1.400 -0.254 RESID 118 (G): 0.671 ----- 0.109 -1.782 ----- 0.585 RESID 119 (V): -3.118 0.112 1.467 0.323 -2.344 0.854 RESID 120 (R): -0.511 -0.288 ----- 0.247 0.060 -0.588 RESID 122 (E): ----- -0.133 -0.220 0.065 0.708 ----- RESID 123 (V): -1.177 -0.214 -0.085 -0.408 -0.583 -0.049 RESID 124 (L): ----- -0.496 ----- -0.087 -0.205 ----- RESID 125 (R): -2.342 -0.174 ----- -0.397 -0.019 -0.513 RESID 128 (I): ----- 0.067 -0.020 0.583 -0.338 ----- RESID 129 (I): -0.860 -0.085 0.594 -1.272 0.719 -0.164 RESID 130 (S): -2.722 -0.197 0.639 0.174 -0.722 -0.356 RESID 131 (K): 0.400 0.006 ----- 1.249 -0.499 0.018 RESID 132 (G): 3.195 ----- -0.488 0.197 ----- -0.024 RESID 133 (E): 2.103 -0.480 0.376 0.610 -1.252 -0.466 RESID 134 (L): ----- -0.437 0.064 0.483 -3.509 ----- RESID 135 (E): 1.022 -0.384 -1.686 -0.817 -0.374 -0.233 RESID 136 (F): 0.756 -0.687 0.456 -0.714 -0.860 0.104 RESID 137 (H): 3.959 -0.237 0.487 -0.407 1.547 0.047 RESID 138 (E): 1.293 -0.424 0.509 1.476 -0.400 -0.221 RESID 139 (V): -0.052 -0.030 1.134 -0.574 -0.099 0.492 RESID 140 (S): 4.605 -0.008 -0.187 0.229 0.630 0.491 RESID 141 (S): -0.760 -0.255 -0.718 0.087 -0.294 -0.055 RESID 142 (V): 2.025 -0.281 0.516 1.316 -0.632 -0.082 RESID 143 (R): 0.668 0.032 -0.332 0.052 0.331 0.008 RESID 144 (I): 0.566 -0.122 0.145 -0.488 -0.521 -0.075 RESID 145 (I): -0.884 -0.116 0.669 -0.161 -0.318 0.180 RESID 146 (D): -0.871 -0.625 -0.451 2.696 0.715 -0.243 RESID 147 (Y): 1.398 0.234 -1.751 0.082 3.783 0.582 RESID 148 (N): 2.564 0.054 0.293 -0.465 0.039 0.482 RESID 149 (N): 1.263 -0.778 0.498 -0.109 -1.111 -0.404 RESID 150 (W): 1.408 -0.372 1.150 -0.964 1.037 0.852 RESID 151 (V): 8.993 0.482 0.359 -0.041 -0.254 0.741 RESID 152 (Y): -4.463 -0.029 0.364 1.938 4.506 0.022 RESID 153 (D): -3.500 0.426 ----- -0.243 0.220 0.126 RESID 154 (L): 1.230 0.021 -0.104 -0.384 -1.332 -1.203 RESID 155 (V): -2.289 -0.994 -2.801 4.196 -1.138 -0.806 RESID 156 (I): 2.753 0.004 ----- -0.635 -0.456 -0.031 RESID 157 (P): ----- -0.357 -0.437 0.183 0.207 ----- RESID 158 (E): -5.281 -0.340 0.085 1.377 0.186 -0.212 RESID 159 (T): ----- -0.214 ----- -0.240 -0.840 ----- RESID 160 (H): ----- 0.421 ----- -1.241 -0.659 ----- RESID 161 (N): -0.292 -0.003 -0.123 1.137 0.385 -0.144 RESID 162 (F): 2.318 0.248 -0.880 -0.503 0.013 0.121 RESID 163 (I): -2.483 0.061 0.062 0.782 -0.434 0.159 RESID 164 (A): 1.541 -0.239 -0.166 1.345 -0.582 0.070 RESID 165 (P): ----- -0.223 -1.385 0.518 -0.393 ----- RESID 166 (N): -4.763 -0.042 0.136 -2.003 -1.621 -1.227 RESID 167 (G): 0.307 ----- 0.193 -0.543 ----- 0.423 RESID 168 (L): -2.977 0.008 -1.082 1.312 -1.613 -0.259 RESID 169 (V): ----- -0.187 0.118 0.630 -1.432 ----- RESID 170 (L): 3.098 -0.111 ----- 0.193 -2.669 0.172 RESID 171 (H): ----- -0.298 ----- 0.145 ----- ----- RESID 172 (N): 2.216 -0.186 ----- 2.919 ----- -0.188 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 150 Average Difference: 0.097 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 177 Average Difference: 0.103 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 156 Average Difference: 0.143 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 168 Average Difference: -0.060 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 157 Average Difference: -0.011 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 150 Average Difference: 0.061 +/- 0.511 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.524 -0.721 RESID 2 (F): HA 5.594 5.594 5.230 0.364 RESID 2 (F): C 176.334 176.334 175.001 1.333 RESID 2 (F): CA 54.534 54.534 55.159 -0.625 RESID 2 (F): CB 42.569 42.569 42.852 -0.283 RESID 2 (F): H 9.028 9.028 8.807 0.221 RESID 3 (A): N 117.936 117.936 122.463 -4.527 RESID 3 (A): HA 4.203 4.203 4.430 -0.227 RESID 3 (A): C 179.467 179.467 179.030 0.437 RESID 3 (A): CA 53.158 53.158 52.642 0.516 RESID 3 (A): CB 21.790 21.790 19.435 2.355 RESID 3 (A): H 8.153 8.153 8.542 -0.389 RESID 4 (R): N 117.304 117.304 123.898 -6.594 RESID 4 (R): HA 4.126 4.126 4.215 -0.089 RESID 4 (R): C 172.291 172.291 177.347 -5.056 RESID 4 (R): CA 58.125 58.125 58.873 -0.748 RESID 4 (R): CB 31.551 31.551 29.815 1.736 RESID 4 (R): H 8.087 8.087 8.795 -0.708 RESID 5 (D): N 114.648 114.648 116.538 -1.890 RESID 5 (D): HA 4.624 4.624 4.815 -0.191 RESID 5 (D): C 176.340 176.340 176.703 -0.363 RESID 5 (D): CA 52.670 52.670 53.948 -1.278 RESID 5 (D): CB 39.353 39.353 40.056 -0.703 RESID 5 (D): H 8.575 8.575 7.883 0.692 RESID 6 (T): N 119.375 119.375 117.726 1.649 RESID 6 (T): HA 3.892 3.892 4.396 -0.504 RESID 6 (T): C 173.480 173.480 174.426 -0.946 RESID 6 (T): CA 64.915 64.915 63.628 1.287 RESID 6 (T): CB 69.832 69.832 69.781 0.051 RESID 6 (T): H 7.839 7.839 7.604 0.235 RESID 7 (E): N 129.415 129.415 125.856 3.559 RESID 7 (E): HA 4.365 4.365 4.827 -0.462 RESID 7 (E): C 175.101 175.101 174.980 0.121 RESID 7 (E): CA 56.940 56.940 56.076 0.864 RESID 7 (E): CB 30.968 30.968 31.076 -0.108 RESID 7 (E): H 8.486 8.486 8.911 -0.425 RESID 8 (V): N 115.414 115.414 119.776 -4.362 RESID 8 (V): HA 4.591 4.591 4.580 0.011 RESID 8 (V): C 173.395 173.395 173.434 -0.039 RESID 8 (V): CA 60.165 60.165 60.283 -0.118 RESID 8 (V): CB 35.368 35.368 36.554 -1.186 RESID 8 (V): H 8.822 8.822 8.688 0.134 RESID 9 (Y): N 120.860 120.860 126.332 -5.472 RESID 9 (Y): HA 5.606 5.606 5.598 0.008 RESID 9 (Y): C 174.443 174.443 173.975 0.468 RESID 9 (Y): CA 56.104 56.104 55.728 0.376 RESID 9 (Y): CB 41.601 41.601 41.529 0.072 RESID 9 (Y): H 7.022 7.022 8.645 -1.623 RESID 10 (Y): N 123.826 123.826 121.650 2.176 RESID 10 (Y): HA 5.107 5.107 4.474 0.633 RESID 10 (Y): C 171.645 171.645 172.633 -0.988 RESID 10 (Y): CA 55.883 55.883 55.734 0.149 RESID 10 (Y): CB 39.757 39.757 40.171 -0.414 RESID 10 (Y): H 8.238 8.238 8.823 -0.585 RESID 11 (E): N 117.049 117.049 118.278 -1.229 RESID 11 (E): HA 5.202 5.202 5.098 0.104 RESID 11 (E): C 175.621 175.621 174.846 0.775 RESID 11 (E): CA 53.583 53.583 55.038 -1.455 RESID 11 (E): CB 33.741 33.741 34.170 -0.429 RESID 11 (E): H 9.475 9.475 8.809 0.666 RESID 12 (N): N 124.309 124.309 120.813 3.496 RESID 12 (N): HA 5.083 5.083 5.290 -0.207 RESID 12 (N): C 178.865 178.865 174.188 4.677 RESID 12 (N): CA 54.681 54.681 53.184 1.497 RESID 12 (N): CB 42.562 42.562 41.968 0.594 RESID 12 (N): H 8.557 8.557 8.509 0.048 RESID 13 (D): N 118.202 118.202 123.449 -5.247 RESID 13 (D): HA 4.196 4.196 4.427 -0.231 RESID 13 (D): CA 53.719 53.719 55.449 -1.730 RESID 13 (D): CB 40.520 40.520 40.041 0.479 RESID 13 (D): H 9.156 9.156 9.217 -0.061 RESID 14 (T): HA 4.447 4.447 3.886 0.561 RESID 14 (T): C 173.920 173.920 173.387 0.533 RESID 14 (T): CA 61.183 61.183 63.784 -2.601 RESID 14 (T): CB 70.379 70.379 68.243 2.136 RESID 15 (V): N 123.244 123.244 119.845 3.399 RESID 15 (V): HA 4.418 4.418 4.792 -0.374 RESID 15 (V): C 173.932 173.932 173.303 0.629 RESID 15 (V): CA 59.552 59.552 58.921 0.631 RESID 15 (V): CB 33.700 33.700 35.468 -1.768 RESID 15 (V): H 8.813 8.813 7.605 1.208 RESID 16 (P): HA 4.415 4.415 5.061 -0.646 RESID 16 (P): C 175.734 175.734 175.956 -0.222 RESID 16 (P): CA 62.178 62.178 62.573 -0.395 RESID 16 (P): CB 33.102 33.102 32.506 0.596 RESID 17 (H): N 118.014 118.014 120.470 -2.456 RESID 17 (H): HA 4.254 4.254 4.766 -0.512 RESID 17 (H): C 172.199 172.199 173.722 -1.523 RESID 17 (H): CA 54.860 54.860 55.056 -0.195 RESID 17 (H): CB 31.029 31.029 32.795 -1.766 RESID 17 (H): H 8.403 8.403 8.925 -0.522 RESID 18 (M): N 120.500 120.500 124.993 -4.493 RESID 18 (M): HA 5.456 5.456 5.356 0.100 RESID 18 (M): C 174.777 174.777 174.138 0.639 RESID 18 (M): CA 55.153 55.153 55.026 0.127 RESID 18 (M): CB 34.844 34.844 34.690 0.154 RESID 18 (M): H 8.018 8.018 8.714 -0.696 RESID 19 (E): N 119.849 119.849 124.184 -4.335 RESID 19 (E): HA 4.818 4.818 4.751 0.067 RESID 19 (E): C 174.613 174.613 174.567 0.046 RESID 19 (E): CA 54.070 54.070 54.672 -0.602 RESID 19 (E): CB 31.905 31.905 32.393 -0.488 RESID 19 (E): H 8.171 8.171 8.968 -0.797 RESID 20 (S): N 115.550 115.550 114.648 0.902 RESID 20 (S): HA 4.633 4.633 4.632 0.001 RESID 20 (S): C 176.247 176.247 176.052 0.195 RESID 20 (S): CA 58.311 58.311 58.870 -0.559 RESID 20 (S): CB 64.446 64.446 63.789 0.657 RESID 20 (S): H 8.758 8.758 8.679 0.079 RESID 21 (I): N 121.052 121.052 126.904 -5.852 RESID 21 (I): HA 4.077 4.077 3.652 0.425 RESID 21 (I): C 175.552 175.552 176.473 -0.921 RESID 21 (I): CA 60.815 60.815 63.364 -2.549 RESID 21 (I): CB 38.198 38.198 37.797 0.401 RESID 21 (I): H 8.835 8.835 8.692 0.143 RESID 22 (E): N 120.365 120.365 118.670 1.695 RESID 22 (E): HA 3.592 3.592 3.979 -0.387 RESID 22 (E): C 178.128 178.128 179.000 -0.872 RESID 22 (E): CA 59.058 59.058 59.461 -0.403 RESID 22 (E): CB 29.760 29.760 28.748 1.012 RESID 22 (E): H 7.234 7.234 8.094 -0.860 RESID 23 (E): N 123.307 123.307 119.431 3.876 RESID 23 (E): HA 3.969 3.969 4.235 -0.266 RESID 23 (E): C 178.824 178.824 178.939 -0.115 RESID 23 (E): CA 59.207 59.207 58.687 0.520 RESID 23 (E): CB 29.233 29.233 29.745 -0.512 RESID 23 (E): H 7.569 7.569 7.926 -0.357 RESID 24 (M): N 122.370 122.370 119.025 3.345 RESID 24 (M): HA 3.897 3.897 4.287 -0.390 RESID 24 (M): C 177.832 177.832 178.079 -0.247 RESID 24 (M): CA 60.181 60.181 59.096 1.085 RESID 24 (M): CB 32.355 32.355 32.390 -0.035 RESID 24 (M): H 8.068 8.068 7.564 0.504 RESID 25 (Y): N 118.892 118.892 120.651 -1.759 RESID 25 (Y): HA 3.698 3.698 4.031 -0.333 RESID 25 (Y): C 176.770 176.770 177.577 -0.807 RESID 25 (Y): CA 62.577 62.577 61.616 0.961 RESID 25 (Y): CB 39.512 39.512 38.087 1.425 RESID 25 (Y): H 8.677 8.677 8.797 -0.120 RESID 26 (S): N 112.843 112.843 114.079 -1.236 RESID 26 (S): HA 4.006 4.006 4.072 -0.066 RESID 26 (S): C 177.237 177.237 176.530 0.707 RESID 26 (S): CA 61.683 61.683 61.855 -0.172 RESID 26 (S): CB 62.995 62.995 62.705 0.290 RESID 26 (S): H 8.145 8.145 7.978 0.167 RESID 27 (K): N 121.857 121.857 122.477 -0.620 RESID 27 (K): HA 3.806 3.806 3.907 -0.101 RESID 27 (K): C 179.315 179.315 178.863 0.452 RESID 27 (K): CA 59.341 59.341 59.497 -0.156 RESID 27 (K): CB 32.216 32.216 32.323 -0.107 RESID 27 (K): H 7.801 7.801 7.592 0.209 RESID 28 (Y): N 117.347 117.347 118.371 -1.024 RESID 28 (Y): HA 3.974 3.974 4.146 -0.172 RESID 28 (Y): C 178.072 178.072 177.943 0.129 RESID 28 (Y): CA 63.495 63.495 61.702 1.794 RESID 28 (Y): CB 37.825 37.825 38.115 -0.290 RESID 28 (Y): H 7.996 7.996 8.239 -0.243 RESID 29 (A): N 126.231 126.231 121.751 4.480 RESID 29 (A): HA 3.791 3.791 4.032 -0.241 RESID 29 (A): C 181.180 181.180 179.161 2.019 RESID 29 (A): CA 55.167 55.167 54.917 0.250 RESID 29 (A): CB 17.622 17.622 18.130 -0.508 RESID 29 (A): H 9.434 9.434 8.621 0.813 RESID 30 (S): N 111.894 111.894 113.627 -1.733 RESID 30 (S): HA 4.062 4.062 4.221 -0.159 RESID 30 (S): C 174.893 174.893 176.077 -1.184 RESID 30 (S): CA 61.078 61.078 61.391 -0.313 RESID 30 (S): CB 62.944 62.944 63.303 -0.359 RESID 30 (S): H 7.204 7.204 7.767 -0.563 RESID 31 (M): N 118.043 118.043 119.021 -0.978 RESID 31 (M): HA 4.210 4.210 4.293 -0.083 RESID 31 (M): C 176.955 176.955 177.665 -0.710 RESID 31 (M): CA 58.001 58.001 58.333 -0.332 RESID 31 (M): CB 35.017 35.017 33.492 1.524 RESID 31 (M): H 6.932 6.932 7.794 -0.862 RESID 32 (N): N 115.159 115.159 113.691 1.468 RESID 32 (N): HA 4.787 4.787 4.922 -0.135 RESID 32 (N): C 176.257 176.257 175.309 0.948 RESID 32 (N): CA 53.266 53.266 52.756 0.510 RESID 32 (N): CB 39.912 39.912 40.403 -0.491 RESID 32 (N): H 8.651 8.651 8.211 0.440 RESID 33 (G): N 110.477 110.477 109.252 1.225 RESID 33 (G): C 169.958 169.958 172.373 -2.415 RESID 33 (G): CA 44.388 44.388 44.816 -0.428 RESID 33 (G): H 7.592 7.592 7.437 0.155 RESID 34 (E): N 113.563 113.563 120.265 -6.702 RESID 34 (E): HA 5.028 5.028 5.158 -0.130 RESID 34 (E): C 175.936 175.936 176.093 -0.157 RESID 34 (E): CA 54.112 54.112 55.370 -1.258 RESID 34 (E): CB 34.125 34.125 32.073 2.052 RESID 34 (E): H 7.595 7.595 8.415 -0.820 RESID 35 (L): N 125.347 125.347 125.790 -0.443 RESID 35 (L): HA 5.102 5.102 4.987 0.115 RESID 35 (L): C 174.253 174.253 174.949 -0.696 RESID 35 (L): CA 52.102 52.102 51.995 0.107 RESID 35 (L): CB 43.977 43.977 43.688 0.289 RESID 35 (L): H 9.367 9.367 9.015 0.352 RESID 36 (P): HA 4.371 4.371 4.424 -0.053 RESID 36 (P): C 176.558 176.558 175.777 0.781 RESID 36 (P): CA 63.039 63.039 62.670 0.369 RESID 36 (P): CB 31.452 31.452 32.519 -1.067 RESID 37 (F): N 126.409 126.409 120.206 6.203 RESID 37 (F): HA 4.288 4.288 4.599 -0.311 RESID 37 (F): C 173.457 173.457 175.013 -1.556 RESID 37 (F): CA 57.970 57.970 57.126 0.844 RESID 37 (F): CB 43.043 43.043 42.782 0.261 RESID 37 (F): H 8.238 8.238 7.761 0.477 RESID 38 (D): N 127.811 127.811 120.714 7.097 RESID 38 (D): HA 3.798 3.798 4.427 -0.629 RESID 38 (D): C 175.643 175.643 176.950 -1.307 RESID 38 (D): CA 56.400 56.400 56.496 -0.096 RESID 38 (D): CB 39.306 39.306 41.060 -1.754 RESID 38 (D): H 8.458 8.458 8.626 -0.168 RESID 39 (N): N 121.911 121.911 115.420 6.491 RESID 39 (N): HA 4.937 4.937 4.837 0.100 RESID 39 (N): C 174.420 174.420 175.002 -0.582 RESID 39 (N): CA 53.242 53.242 53.215 0.027 RESID 39 (N): CB 39.184 39.184 39.629 -0.445 RESID 39 (N): H 7.967 7.967 8.902 -0.935 RESID 40 (G): N 110.954 110.954 105.576 5.378 RESID 40 (G): C 172.869 172.869 171.742 1.127 RESID 40 (G): CA 45.774 45.774 45.714 0.060 RESID 40 (G): H 8.536 8.536 7.694 0.842 RESID 41 (Y): N 126.116 126.116 118.256 7.860 RESID 41 (Y): HA 5.242 5.242 5.444 -0.202 RESID 41 (Y): C 172.543 172.543 173.581 -1.038 RESID 41 (Y): CA 57.343 57.343 57.312 0.031 RESID 41 (Y): CB 44.523 44.523 43.898 0.625 RESID 41 (Y): H 8.745 8.745 8.420 0.325 RESID 42 (A): N 120.696 120.696 121.367 -0.671 RESID 42 (A): HA 5.957 5.957 5.572 0.385 RESID 42 (A): C 176.157 176.157 175.011 1.146 RESID 42 (A): CA 50.071 50.071 50.489 -0.418 RESID 42 (A): CB 24.628 24.628 23.445 1.183 RESID 42 (A): H 9.509 9.509 9.482 0.027 RESID 43 (V): N 120.797 120.797 121.700 -0.903 RESID 43 (V): HA 4.808 4.808 5.080 -0.272 RESID 43 (V): C 174.184 174.184 173.889 0.295 RESID 43 (V): CA 57.765 57.765 57.946 -0.181 RESID 43 (V): CB 35.832 35.832 35.350 0.482 RESID 43 (V): H 9.009 9.009 9.006 0.003 RESID 44 (P): HA 4.293 4.293 4.665 -0.372 RESID 44 (P): C 175.112 175.112 175.783 -0.671 RESID 44 (P): CA 62.372 62.372 62.145 0.227 RESID 44 (P): CB 32.388 32.388 32.134 0.254 RESID 45 (L): N 117.422 117.422 123.203 -5.781 RESID 45 (L): HA 4.105 4.105 4.386 -0.281 RESID 45 (L): C 175.115 175.115 176.093 -0.978 RESID 45 (L): CA 53.075 53.075 53.791 -0.716 RESID 45 (L): CB 44.323 44.323 43.377 0.946 RESID 45 (L): H 7.239 7.239 8.427 -1.188 RESID 46 (D): N 120.030 120.030 119.610 0.420 RESID 46 (D): HA 4.648 4.648 4.611 0.037 RESID 46 (D): C 175.048 175.048 175.228 -0.180 RESID 46 (D): CA 53.397 53.397 53.737 -0.341 RESID 46 (D): CB 43.053 43.053 42.891 0.162 RESID 46 (D): H 7.998 7.998 8.324 -0.326 RESID 47 (N): N 120.126 120.126 120.448 -0.322 RESID 47 (N): HA 4.027 4.027 3.832 0.195 RESID 47 (N): C 172.880 172.880 173.320 -0.440 RESID 47 (N): CA 54.059 54.059 54.197 -0.139 RESID 47 (N): CB 38.245 38.245 37.602 0.643 RESID 47 (N): H 8.182 8.182 8.679 -0.497 RESID 48 (V): N 118.757 118.757 117.000 1.757 RESID 48 (V): HA 4.513 4.513 4.698 -0.185 RESID 48 (V): C 174.644 174.644 174.509 0.135 RESID 48 (V): CA 62.134 62.134 61.254 0.880 RESID 48 (V): CB 32.769 32.769 32.996 -0.227 RESID 48 (V): H 7.875 7.875 7.362 0.513 RESID 49 (F): N 125.701 125.701 125.911 -0.210 RESID 49 (F): HA 5.141 5.141 5.480 -0.339 RESID 49 (F): C 174.588 174.588 173.959 0.629 RESID 49 (F): CA 56.307 56.307 56.048 0.259 RESID 49 (F): CB 42.885 42.885 43.647 -0.762 RESID 49 (F): H 9.091 9.091 9.139 -0.048 RESID 50 (V): N 111.497 111.497 117.103 -5.606 RESID 50 (V): HA 4.792 4.792 4.383 0.409 RESID 50 (V): C 175.105 175.105 173.837 1.268 RESID 50 (V): CA 58.748 58.748 60.462 -1.714 RESID 50 (V): CB 34.786 34.786 36.730 -1.944 RESID 50 (V): H 8.945 8.945 9.140 -0.195 RESID 51 (Y): N 118.900 118.900 128.861 -9.961 RESID 51 (Y): HA 5.153 5.153 5.007 0.146 RESID 51 (Y): C 174.963 174.963 174.584 0.379 RESID 51 (Y): CA 58.434 58.434 57.896 0.538 RESID 51 (Y): CB 40.458 40.458 38.977 1.482 RESID 51 (Y): H 9.307 9.307 8.559 0.748 RESID 52 (T): N 115.444 115.444 121.407 -5.963 RESID 52 (T): HA 4.646 4.646 4.586 0.060 RESID 52 (T): C 170.084 170.084 172.257 -2.173 RESID 52 (T): CA 59.514 59.514 59.696 -0.182 RESID 52 (T): CB 70.842 70.842 71.907 -1.065 RESID 52 (T): H 9.094 9.094 9.060 0.034 RESID 53 (L): N 128.005 128.005 125.054 2.951 RESID 53 (L): HA 4.849 4.849 4.910 -0.061 RESID 53 (L): C 175.438 175.438 175.339 0.099 RESID 53 (L): CA 53.344 53.344 53.533 -0.189 RESID 53 (L): CB 45.361 45.361 46.179 -0.818 RESID 53 (L): H 8.769 8.769 8.497 0.272 RESID 54 (D): N 127.245 127.245 124.216 3.029 RESID 54 (D): HA 4.803 4.803 4.932 -0.129 RESID 54 (D): C 176.380 176.380 176.512 -0.132 RESID 54 (D): CA 52.635 52.635 53.164 -0.529 RESID 54 (D): CB 41.425 41.425 42.526 -1.101 RESID 54 (D): H 8.862 8.862 8.548 0.314 RESID 55 (I): N 123.723 123.723 125.880 -2.157 RESID 55 (I): HA 3.550 3.550 4.003 -0.453 RESID 55 (I): C 176.745 176.745 176.323 0.422 RESID 55 (I): CA 64.418 64.418 61.184 3.234 RESID 55 (I): CB 37.910 37.910 37.989 -0.079 RESID 55 (I): H 8.411 8.411 8.811 -0.400 RESID 56 (A): N 122.180 122.180 121.083 1.097 RESID 56 (A): HA 4.197 4.197 4.141 0.057 RESID 56 (A): C 178.897 178.897 178.531 0.366 RESID 56 (A): CA 54.531 54.531 54.239 0.292 RESID 56 (A): CB 18.680 18.680 19.195 -0.515 RESID 56 (A): H 8.176 8.176 7.875 0.301 RESID 57 (S): N 109.857 109.857 110.980 -1.123 RESID 57 (S): HA 4.494 4.494 4.598 -0.104 RESID 57 (S): C 176.008 176.008 175.072 0.936 RESID 57 (S): CA 58.195 58.195 58.632 -0.437 RESID 57 (S): CB 65.489 65.489 65.308 0.181 RESID 57 (S): H 7.524 7.524 8.722 -1.198 RESID 58 (G): N 113.073 113.073 110.921 2.152 RESID 58 (G): C 173.226 173.226 173.734 -0.508 RESID 58 (G): CA 45.959 45.959 45.288 0.671 RESID 58 (G): H 8.529 8.529 8.120 0.409 RESID 59 (E): N 119.049 119.049 119.802 -0.753 RESID 59 (E): HA 4.358 4.358 4.621 -0.263 RESID 59 (E): C 175.149 175.149 175.777 -0.628 RESID 59 (E): CA 56.564 56.564 54.798 1.766 RESID 59 (E): CB 32.141 32.141 31.658 0.483 RESID 59 (E): H 7.716 7.716 7.773 -0.057 RESID 60 (I): N 123.022 123.022 123.904 -0.882 RESID 60 (I): HA 5.020 5.020 4.322 0.698 RESID 60 (I): C 175.430 175.430 176.306 -0.876 RESID 60 (I): CA 59.819 59.819 62.220 -2.401 RESID 60 (I): CB 38.821 38.821 38.511 0.310 RESID 60 (I): H 8.270 8.270 8.622 -0.352 RESID 61 (K): N 123.337 123.337 125.491 -2.154 RESID 61 (K): HA 4.784 4.784 4.884 -0.100 RESID 61 (K): C 173.959 173.959 174.122 -0.163 RESID 61 (K): CA 54.059 54.059 54.839 -0.780 RESID 61 (K): CB 35.950 35.950 35.735 0.215 RESID 61 (K): H 8.608 8.608 9.104 -0.496 RESID 62 (K): N 120.975 120.975 121.377 -0.402 RESID 62 (K): HA 5.009 5.009 5.215 -0.206 RESID 62 (K): C 176.663 176.663 175.429 1.234 RESID 62 (K): CA 55.296 55.296 55.136 0.160 RESID 62 (K): CB 34.274 34.274 35.665 -1.391 RESID 62 (K): H 8.377 8.377 8.529 -0.152 RESID 63 (T): N 119.210 119.210 119.541 -0.331 RESID 63 (T): HA 4.789 4.789 4.821 -0.032 RESID 63 (T): C 171.618 171.618 172.616 -0.998 RESID 63 (T): CA 60.560 60.560 60.161 0.399 RESID 63 (T): CB 70.354 70.354 71.555 -1.201 RESID 63 (T): H 9.161 9.161 9.075 0.086 RESID 64 (R): N 123.382 123.382 122.289 1.093 RESID 64 (R): HA 4.334 4.334 5.038 -0.704 RESID 64 (R): C 176.315 176.315 174.755 1.560 RESID 64 (R): CA 56.264 56.264 54.996 1.268 RESID 64 (R): CB 31.797 31.797 31.661 0.136 RESID 64 (R): H 7.681 7.681 8.681 -1.000 RESID 65 (A): N 123.625 123.625 124.279 -0.654 RESID 65 (A): HA 4.729 4.729 4.711 0.018 RESID 65 (A): C 176.171 176.171 175.706 0.465 RESID 65 (A): CA 50.258 50.258 50.196 0.062 RESID 65 (A): CB 20.725 20.725 20.681 0.044 RESID 65 (A): H 7.712 7.712 8.192 -0.480 RESID 66 (S): N 114.972 114.972 117.558 -2.586 RESID 66 (S): HA 4.431 4.431 4.373 0.058 RESID 66 (S): C 174.716 174.716 173.770 0.946 RESID 66 (S): CA 59.415 59.415 59.056 0.359 RESID 66 (S): CB 64.509 64.509 63.924 0.585 RESID 66 (S): H 8.722 8.722 8.373 0.349 RESID 67 (Y): N 114.592 114.592 113.230 1.362 RESID 67 (Y): HA 5.009 5.009 5.172 -0.163 RESID 67 (Y): C 172.925 172.925 173.908 -0.983 RESID 67 (Y): CA 56.689 56.689 55.599 1.090 RESID 67 (Y): CB 41.056 41.056 40.199 0.857 RESID 67 (Y): H 6.904 6.904 6.953 -0.049 RESID 68 (I): N 118.500 118.500 118.743 -0.243 RESID 68 (I): HA 5.028 5.028 4.435 0.593 RESID 68 (I): C 173.774 173.774 175.082 -1.308 RESID 68 (I): CA 59.757 59.757 60.708 -0.951 RESID 68 (I): CB 40.456 40.456 39.141 1.315 RESID 68 (I): H 8.740 8.740 8.856 -0.116 RESID 69 (Y): N 128.743 128.743 127.503 1.240 RESID 69 (Y): HA 5.947 5.947 5.660 0.287 RESID 69 (Y): C 173.785 173.785 173.715 0.070 RESID 69 (Y): CA 55.555 55.555 56.365 -0.810 RESID 69 (Y): CB 43.769 43.769 43.173 0.596 RESID 69 (Y): H 9.214 9.214 9.164 0.050 RESID 70 (R): N 122.730 122.730 122.756 -0.026 RESID 70 (R): HA 5.215 5.215 5.526 -0.311 RESID 70 (R): C 172.672 172.672 173.761 -1.089 RESID 70 (R): CA 53.893 53.893 54.319 -0.426 RESID 70 (R): CB 34.568 34.568 35.044 -0.476 RESID 70 (R): H 8.670 8.670 8.533 0.137 RESID 71 (E): N 115.712 115.712 118.573 -2.861 RESID 71 (E): HA 4.787 4.787 4.946 -0.159 RESID 71 (E): C 173.914 173.914 174.316 -0.402 RESID 71 (E): CA 54.946 54.946 54.837 0.109 RESID 71 (E): CB 33.208 33.208 33.926 -0.718 RESID 71 (E): H 8.130 8.130 9.252 -1.122 RESID 72 (K): N 125.480 125.480 121.133 4.347 RESID 72 (K): HA 4.271 4.271 4.073 0.198 RESID 72 (K): C 176.524 176.524 175.659 0.865 RESID 72 (K): CA 56.247 56.247 54.771 1.476 RESID 72 (K): CB 32.695 32.695 33.130 -0.435 RESID 72 (K): H 8.631 8.631 8.249 0.382 RESID 73 (V): N 118.481 118.481 119.262 -0.781 RESID 73 (V): HA 4.605 4.605 4.632 -0.027 RESID 73 (V): C 174.990 174.990 174.565 0.425 RESID 73 (V): CA 59.921 59.921 59.953 -0.032 RESID 73 (V): CB 36.292 36.292 35.883 0.409 RESID 73 (V): H 8.097 8.097 7.843 0.254 RESID 74 (E): N 120.820 120.820 121.312 -0.492 RESID 74 (E): HA 4.208 4.208 4.454 -0.246 RESID 74 (E): C 177.494 177.494 175.956 1.538 RESID 74 (E): CA 59.862 59.862 57.182 2.680 RESID 74 (E): CB 31.060 31.060 30.294 0.766 RESID 74 (E): H 8.321 8.321 8.744 -0.423 RESID 75 (K): N 117.911 117.911 119.292 -1.381 RESID 75 (K): HA 5.233 5.233 5.164 0.069 RESID 75 (K): C 175.100 175.100 175.110 -0.010 RESID 75 (K): CA 55.133 55.133 54.892 0.241 RESID 75 (K): CB 36.248 36.248 34.986 1.262 RESID 75 (K): H 7.897 7.897 7.475 0.422 RESID 76 (L): N 116.247 116.247 124.179 -7.932 RESID 76 (L): HA 4.502 4.502 4.671 -0.169 RESID 76 (L): C 174.565 174.565 174.303 0.262 RESID 76 (L): CA 52.510 52.510 53.615 -1.105 RESID 76 (L): CB 45.587 45.587 47.316 -1.729 RESID 76 (L): H 8.211 8.211 8.664 -0.453 RESID 77 (I): N 119.377 119.377 121.545 -2.168 RESID 77 (I): HA 4.515 4.515 4.761 -0.246 RESID 77 (I): C 174.611 174.611 174.388 0.223 RESID 77 (I): CA 59.306 59.306 60.216 -0.910 RESID 77 (I): CB 37.990 37.990 39.561 -1.571 RESID 77 (I): H 9.119 9.119 8.977 0.142 RESID 78 (E): N 126.373 126.373 128.312 -1.939 RESID 78 (E): HA 4.984 4.984 5.164 -0.180 RESID 78 (E): C 175.253 175.253 175.406 -0.153 RESID 78 (E): CA 54.562 54.562 54.612 -0.050 RESID 78 (E): CB 32.412 32.412 32.279 0.133 RESID 78 (E): H 9.290 9.290 9.016 0.274 RESID 79 (I): N 131.308 131.308 128.420 2.888 RESID 79 (I): HA 4.494 4.494 4.678 -0.184 RESID 79 (I): C 174.702 174.702 174.779 -0.077 RESID 79 (I): CA 60.736 60.736 60.264 0.472 RESID 79 (I): CB 39.745 39.745 39.508 0.237 RESID 79 (I): H 9.425 9.425 9.140 0.285 RESID 80 (K): N 127.244 127.244 127.077 0.167 RESID 80 (K): HA 4.706 4.706 5.142 -0.436 RESID 80 (K): C 175.915 175.915 175.876 0.039 RESID 80 (K): CA 55.745 55.745 55.149 0.596 RESID 80 (K): CB 33.514 33.514 35.019 -1.505 RESID 80 (K): H 8.694 8.694 8.736 -0.042 RESID 81 (L): N 122.828 122.828 123.776 -0.948 RESID 81 (L): HA 5.339 5.339 5.120 0.219 RESID 81 (L): C 180.194 180.194 177.956 2.238 RESID 81 (L): CA 53.341 53.341 53.431 -0.090 RESID 81 (L): CB 43.783 43.783 44.345 -0.562 RESID 81 (L): H 8.525 8.525 9.204 -0.679 RESID 82 (S): N 120.136 120.136 116.634 3.502 RESID 82 (S): HA 4.136 4.136 4.303 -0.167 RESID 82 (S): C 174.725 174.725 175.465 -0.740 RESID 82 (S): CA 61.236 61.236 60.874 0.362 RESID 82 (S): CB 62.671 62.671 63.073 -0.402 RESID 82 (S): H 9.685 9.685 9.062 0.623 RESID 83 (S): N 113.367 113.367 114.131 -0.764 RESID 83 (S): HA 4.285 4.285 4.518 -0.233 RESID 83 (S): C 175.532 175.532 175.692 -0.160 RESID 83 (S): CA 57.503 57.503 58.543 -1.040 RESID 83 (S): CB 63.300 63.300 63.616 -0.316 RESID 83 (S): H 7.569 7.569 8.142 -0.573 RESID 84 (G): N 109.143 109.143 110.324 -1.181 RESID 84 (G): C 173.852 173.852 173.846 0.006 RESID 84 (G): CA 44.914 44.914 45.243 -0.329 RESID 84 (G): H 8.071 8.071 8.108 -0.037 RESID 85 (Y): N 119.419 119.419 122.071 -2.652 RESID 85 (Y): HA 4.666 4.666 4.501 0.165 RESID 85 (Y): C 173.825 173.825 173.866 -0.041 RESID 85 (Y): CA 57.055 57.055 58.520 -1.465 RESID 85 (Y): CB 39.769 39.769 39.944 -0.174 RESID 85 (Y): H 6.740 6.740 7.462 -0.722 RESID 86 (S): N 115.074 115.074 116.261 -1.187 RESID 86 (S): HA 5.298 5.298 5.203 0.095 RESID 86 (S): C 172.621 172.621 172.610 0.011 RESID 86 (S): CA 56.852 56.852 56.852 0.000 RESID 86 (S): CB 65.893 65.893 66.113 -0.220 RESID 86 (S): H 8.166 8.166 7.486 0.680 RESID 87 (L): N 124.037 124.037 123.072 0.965 RESID 87 (L): HA 4.546 4.546 4.789 -0.243 RESID 87 (L): C 172.624 172.624 174.918 -2.294 RESID 87 (L): CA 54.054 54.054 54.178 -0.124 RESID 87 (L): CB 45.297 45.297 46.045 -0.748 RESID 87 (L): H 8.874 8.874 9.082 -0.208 RESID 88 (K): N 126.211 126.211 126.527 -0.316 RESID 88 (K): HA 5.377 5.377 5.211 0.166 RESID 88 (K): C 175.184 175.184 175.192 -0.008 RESID 88 (K): CA 55.626 55.626 55.310 0.316 RESID 88 (K): CB 33.740 33.740 33.672 0.069 RESID 88 (K): H 8.681 8.681 8.639 0.042 RESID 89 (V): N 113.995 113.995 120.545 -6.550 RESID 89 (V): HA 5.316 5.316 4.874 0.442 RESID 89 (V): C 174.931 174.931 174.854 0.077 RESID 89 (V): CA 57.727 57.727 59.156 -1.429 RESID 89 (V): CB 37.167 37.167 35.495 1.672 RESID 89 (V): H 8.614 8.614 8.943 -0.329 RESID 90 (T): N 110.896 110.896 113.793 -2.897 RESID 90 (T): HA 4.356 4.356 4.644 -0.288 RESID 90 (T): C 173.950 173.950 175.142 -1.192 RESID 90 (T): CA 60.794 60.794 60.161 0.633 RESID 90 (T): CB 67.685 67.685 68.020 -0.335 RESID 90 (T): H 8.329 8.329 8.336 -0.007 RESID 91 (P): HA 4.148 4.148 4.204 -0.056 RESID 91 (P): C 176.265 176.265 178.288 -2.023 RESID 91 (P): CA 66.409 66.409 65.495 0.914 RESID 91 (P): CB 32.068 32.068 31.750 0.318 RESID 92 (S): N 106.310 106.310 111.444 -5.134 RESID 92 (S): HA 4.469 4.469 4.286 0.183 RESID 92 (S): C 173.883 173.883 174.245 -0.362 RESID 92 (S): CA 57.301 57.301 58.298 -0.997 RESID 92 (S): CB 63.470 63.470 62.878 0.592 RESID 92 (S): H 7.636 7.636 8.067 -0.431 RESID 93 (H): N 127.779 127.779 124.044 3.735 RESID 93 (H): HA 4.383 4.383 4.446 -0.063 RESID 93 (H): C 173.836 173.836 173.138 0.698 RESID 93 (H): CA 55.722 55.722 54.812 0.910 RESID 93 (H): CB 33.069 33.069 30.240 2.829 RESID 93 (H): H 8.035 8.035 7.683 0.352 RESID 94 (P): HA 4.266 4.266 4.295 -0.029 RESID 94 (P): C 175.370 175.370 175.065 0.305 RESID 94 (P): CA 62.587 62.587 62.617 -0.030 RESID 94 (P): CB 32.600 32.600 31.963 0.637 RESID 95 (V): N 127.151 127.151 122.011 5.140 RESID 95 (V): HA 4.364 4.364 4.408 -0.044 RESID 95 (V): C 174.196 174.196 175.303 -1.107 RESID 95 (V): CA 61.493 61.493 60.407 1.086 RESID 95 (V): CB 34.238 34.238 34.756 -0.518 RESID 95 (V): H 9.618 9.618 8.857 0.761 RESID 96 (L): N 130.214 130.214 128.812 1.402 RESID 96 (L): HA 3.929 3.929 4.318 -0.389 RESID 96 (L): C 174.013 174.013 174.853 -0.840 RESID 96 (L): CA 54.977 54.977 54.042 0.935 RESID 96 (L): CB 40.168 40.168 41.191 -1.023 RESID 96 (L): H 8.563 8.563 8.353 0.210 RESID 97 (L): N 128.193 128.193 127.793 0.400 RESID 97 (L): HA 5.549 5.549 5.218 0.331 RESID 97 (L): C 176.507 176.507 175.291 1.216 RESID 97 (L): CA 52.530 52.530 53.769 -1.239 RESID 97 (L): CB 45.894 45.894 44.758 1.136 RESID 97 (L): H 8.817 8.817 8.913 -0.096 RESID 98 (F): N 118.850 118.850 123.237 -4.387 RESID 98 (F): HA 4.825 4.825 5.184 -0.359 RESID 98 (F): C 175.879 175.879 175.034 0.845 RESID 98 (F): CA 56.573 56.573 56.461 0.112 RESID 98 (F): CB 39.816 39.816 40.464 -0.648 RESID 98 (F): H 8.029 8.029 8.231 -0.202 RESID 99 (R): N 131.780 131.780 127.995 3.785 RESID 99 (R): HA 4.349 4.349 4.269 0.080 RESID 99 (R): C 173.886 173.886 174.636 -0.750 RESID 99 (R): CA 55.670 55.670 55.279 0.391 RESID 99 (R): CB 31.427 31.427 30.563 0.864 RESID 99 (R): H 8.293 8.293 8.266 0.027 RESID 100 (D): N 122.005 122.005 117.571 4.434 RESID 100 (D): HA 4.140 4.140 4.025 0.115 RESID 100 (D): C 174.790 174.790 175.279 -0.489 RESID 100 (D): CA 54.491 54.491 55.196 -0.704 RESID 100 (D): CB 39.085 39.085 40.702 -1.617 RESID 100 (D): H 8.079 8.079 8.070 0.009 RESID 101 (G): N 104.639 104.639 103.114 1.525 RESID 101 (G): C 172.482 172.482 172.281 0.201 RESID 101 (G): CA 43.322 43.322 44.113 -0.791 RESID 101 (G): H 5.574 5.574 6.996 -1.422 RESID 102 (L): N 120.747 120.747 121.823 -1.076 RESID 102 (L): HA 4.612 4.612 4.604 0.008 RESID 102 (L): C 177.127 177.127 176.533 0.594 RESID 102 (L): CA 55.166 55.166 55.127 0.039 RESID 102 (L): CB 41.706 41.706 41.282 0.424 RESID 102 (L): H 8.180 8.180 8.667 -0.487 RESID 103 (Q): N 122.509 122.509 121.663 0.846 RESID 103 (Q): HA 4.365 4.365 4.555 -0.190 RESID 103 (Q): C 173.389 173.389 173.640 -0.251 RESID 103 (Q): CA 54.601 54.601 53.675 0.927 RESID 103 (Q): CB 33.163 33.163 31.957 1.206 RESID 103 (Q): H 8.769 8.769 8.216 0.553 RESID 104 (W): N 123.852 123.852 123.040 0.812 RESID 104 (W): HA 5.022 5.022 5.248 -0.226 RESID 104 (W): C 176.621 176.621 176.246 0.375 RESID 104 (W): CA 55.603 55.603 56.092 -0.489 RESID 104 (W): CB 29.791 29.791 30.485 -0.694 RESID 104 (W): H 8.424 8.424 8.487 -0.063 RESID 105 (V): N 128.055 128.055 124.608 3.447 RESID 105 (V): HA 4.619 4.619 4.536 0.083 RESID 105 (V): C 173.117 173.117 174.220 -1.103 RESID 105 (V): CA 59.144 59.144 58.631 0.513 RESID 105 (V): CB 36.577 36.577 34.596 1.982 RESID 105 (V): H 9.514 9.514 8.896 0.618 RESID 106 (P): HA 4.073 4.073 4.484 -0.411 RESID 106 (P): C 177.975 177.975 177.868 0.107 RESID 106 (P): CA 63.186 63.186 62.345 0.841 RESID 106 (P): CB 32.288 32.288 32.222 0.066 RESID 107 (A): N 126.217 126.217 126.976 -0.759 RESID 107 (A): HA 3.912 3.912 3.964 -0.052 RESID 107 (A): C 178.663 178.663 179.654 -0.991 RESID 107 (A): CA 55.744 55.744 55.057 0.687 RESID 107 (A): CB 19.902 19.902 18.500 1.402 RESID 107 (A): H 8.580 8.580 8.550 0.030 RESID 108 (A): N 114.533 114.533 119.993 -5.460 RESID 108 (A): HA 3.943 3.943 4.104 -0.161 RESID 108 (A): C 178.282 178.282 178.584 -0.302 RESID 108 (A): CA 54.047 54.047 54.007 0.040 RESID 108 (A): CB 19.190 19.190 18.822 0.368 RESID 108 (A): H 8.445 8.445 8.169 0.276 RESID 109 (E): N 115.391 115.391 116.252 -0.861 RESID 109 (E): HA 4.238 4.238 4.531 -0.293 RESID 109 (E): C 176.332 176.332 175.322 1.010 RESID 109 (E): CA 55.541 55.541 55.568 -0.027 RESID 109 (E): CB 30.400 30.400 30.688 -0.288 RESID 109 (E): H 8.442 8.442 8.145 0.297 RESID 110 (V): N 123.841 123.841 120.235 3.606 RESID 110 (V): HA 3.702 3.702 4.372 -0.670 RESID 110 (V): C 174.370 174.370 175.865 -1.495 RESID 110 (V): CA 63.731 63.731 62.127 1.604 RESID 110 (V): CB 31.337 31.337 32.426 -1.089 RESID 110 (V): H 7.415 7.415 7.257 0.158 RESID 111 (K): N 127.429 127.429 125.511 1.918 RESID 111 (K): HA 4.859 4.859 4.862 -0.003 RESID 111 (K): C 173.545 173.545 173.907 -0.362 RESID 111 (K): CA 52.966 52.966 52.520 0.446 RESID 111 (K): CB 33.950 33.950 32.802 1.148 RESID 111 (K): H 9.357 9.357 9.445 -0.088 RESID 112 (P): HA 3.947 3.947 4.380 -0.433 RESID 112 (P): C 177.352 177.352 177.462 -0.110 RESID 112 (P): CA 63.794 63.794 64.215 -0.421 RESID 112 (P): CB 30.987 30.987 31.101 -0.114 RESID 113 (G): N 114.201 114.201 113.255 0.946 RESID 113 (G): C 175.631 175.631 174.555 1.076 RESID 113 (G): CA 45.040 45.040 44.834 0.206 RESID 113 (G): H 8.959 8.959 8.498 0.461 RESID 114 (D): N 120.196 120.196 120.887 -0.691 RESID 114 (D): HA 4.793 4.793 4.608 0.185 RESID 114 (D): C 174.294 174.294 174.703 -0.409 RESID 114 (D): CA 55.690 55.690 55.137 0.553 RESID 114 (D): CB 42.859 42.859 42.170 0.689 RESID 114 (D): H 7.969 7.969 7.695 0.274 RESID 115 (V): N 118.255 118.255 120.029 -1.774 RESID 115 (V): HA 4.633 4.633 5.115 -0.482 RESID 115 (V): C 174.847 174.847 174.643 0.204 RESID 115 (V): CA 61.329 61.329 60.285 1.044 RESID 115 (V): CB 34.050 34.050 34.268 -0.218 RESID 115 (V): H 9.226 9.226 8.443 0.783 RESID 116 (V): N 126.711 126.711 128.783 -2.072 RESID 116 (V): HA 4.610 4.610 4.871 -0.261 RESID 116 (V): C 175.688 175.688 175.032 0.656 RESID 116 (V): CA 60.962 60.962 60.126 0.836 RESID 116 (V): CB 33.333 33.333 34.894 -1.561 RESID 116 (V): H 8.953 8.953 9.238 -0.285 RESID 117 (V): N 127.277 127.277 123.984 3.293 RESID 117 (V): HA 4.421 4.421 4.223 0.198 RESID 117 (V): C 175.254 175.254 175.410 -0.156 RESID 117 (V): CA 62.522 62.522 62.030 0.492 RESID 117 (V): CB 32.997 32.997 31.324 1.673 RESID 117 (V): H 8.095 8.095 8.543 -0.448 RESID 118 (G): N 114.178 114.178 114.611 -0.433 RESID 118 (G): C 172.131 172.131 171.879 0.252 RESID 118 (G): CA 43.859 43.859 45.282 -1.423 RESID 118 (G): H 8.672 8.672 8.777 -0.105 RESID 119 (V): N 115.050 115.050 119.321 -4.271 RESID 119 (V): HA 4.710 4.710 4.487 0.223 RESID 119 (V): C 176.094 176.094 174.227 1.867 RESID 119 (V): CA 59.556 59.556 59.322 0.234 RESID 119 (V): CB 33.825 33.825 34.778 -0.953 RESID 119 (V): H 8.878 8.878 8.164 0.714 RESID 120 (R): N 122.088 122.088 124.334 -2.246 RESID 120 (R): HA 4.083 4.083 4.252 -0.169 RESID 120 (R): CA 57.109 57.109 57.110 -0.001 RESID 120 (R): CB 30.333 30.333 29.983 0.350 RESID 120 (R): H 8.074 8.074 8.876 -0.802 RESID 122 (E): HA 3.847 3.847 3.988 -0.141 RESID 122 (E): C 177.588 177.588 178.524 -0.936 RESID 122 (E): CA 58.484 58.484 58.767 -0.283 RESID 122 (E): CB 29.328 29.328 28.677 0.651 RESID 123 (V): N 117.684 117.684 118.722 -1.038 RESID 123 (V): HA 3.552 3.552 3.825 -0.273 RESID 123 (V): C 176.621 176.621 176.334 0.287 RESID 123 (V): CA 64.512 64.512 64.294 0.218 RESID 123 (V): CB 31.373 31.373 31.783 -0.410 RESID 123 (V): H 7.478 7.478 7.930 -0.452 RESID 124 (L): HA 3.541 3.541 4.096 -0.555 RESID 124 (L): CA 56.172 56.172 55.983 0.190 RESID 124 (L): CB 41.018 41.018 41.874 -0.856 RESID 125 (R): N 115.731 115.731 116.266 -0.535 RESID 125 (R): HA 4.079 4.079 4.236 -0.157 RESID 125 (R): CA 56.395 56.395 56.122 0.273 RESID 125 (R): CB 30.616 30.616 30.555 0.061 RESID 125 (R): H 7.309 7.309 7.700 -0.391 RESID 128 (I): HA 4.259 4.259 4.237 0.022 RESID 128 (I): C 175.364 175.364 174.919 0.445 RESID 128 (I): CA 60.258 60.258 58.936 1.322 RESID 128 (I): CB 39.468 39.468 36.524 2.944 RESID 129 (I): N 124.348 124.348 125.745 -1.397 RESID 129 (I): HA 4.134 4.134 4.662 -0.528 RESID 129 (I): C 175.405 175.405 175.746 -0.341 RESID 129 (I): CA 61.037 61.037 60.959 0.078 RESID 129 (I): CB 38.665 38.665 36.970 1.695 RESID 129 (I): H 8.144 8.144 8.401 -0.257 RESID 130 (S): N 119.415 119.415 124.981 -5.566 RESID 130 (S): HA 4.556 4.556 4.403 0.153 RESID 130 (S): C 173.783 173.783 173.840 -0.057 RESID 130 (S): CA 57.557 57.557 57.614 -0.056 RESID 130 (S): CB 64.702 64.702 61.748 2.954 RESID 130 (S): H 8.042 8.042 8.359 -0.317 RESID 131 (K): N 122.113 122.113 121.712 0.401 RESID 131 (K): HA 4.251 4.251 4.089 0.162 RESID 131 (K): CA 57.112 57.112 55.814 1.298 RESID 131 (K): CB 33.030 33.030 32.291 0.739 RESID 131 (K): H 8.188 8.188 7.616 0.572 RESID 132 (G): N 110.137 110.137 107.096 3.041 RESID 132 (G): C 173.028 173.028 173.790 -0.762 RESID 132 (G): CA 45.721 45.721 44.655 1.066 RESID 132 (G): H 8.434 8.434 8.685 -0.251 RESID 133 (E): N 121.480 121.480 118.860 2.620 RESID 133 (E): HA 4.260 4.260 4.626 -0.366 RESID 133 (E): C 175.341 175.341 173.751 1.590 RESID 133 (E): CA 55.948 55.948 55.087 0.862 RESID 133 (E): CB 30.426 30.426 31.926 -1.500 RESID 133 (E): H 7.586 7.586 7.943 -0.357 RESID 134 (L): HA 4.506 4.506 5.017 -0.511 RESID 134 (L): C 175.688 175.688 175.484 0.204 RESID 134 (L): CA 54.483 54.483 53.749 0.734 RESID 134 (L): CB 42.588 42.588 45.829 -3.241 RESID 135 (E): N 122.400 122.400 119.667 2.733 RESID 135 (E): HA 4.086 4.086 4.576 -0.490 RESID 135 (E): C 173.258 173.258 174.759 -1.501 RESID 135 (E): CA 54.246 54.246 55.079 -0.833 RESID 135 (E): CB 33.148 33.148 34.038 -0.890 RESID 135 (E): H 8.459 8.459 8.610 -0.151 RESID 136 (F): N 123.681 123.681 121.159 2.522 RESID 136 (F): HA 4.888 4.888 5.334 -0.446 RESID 136 (F): C 175.369 175.369 174.583 0.786 RESID 136 (F): CA 55.810 55.810 57.318 -1.508 RESID 136 (F): CB 39.621 39.621 40.291 -0.670 RESID 136 (F): H 8.176 8.176 8.475 -0.299 RESID 137 (H): N 124.198 124.198 120.723 3.475 RESID 137 (H): HA 4.656 4.656 4.692 -0.036 RESID 137 (H): C 174.401 174.401 173.663 0.738 RESID 137 (H): CA 54.621 54.621 54.574 0.047 RESID 137 (H): CB 34.658 34.658 33.589 1.069 RESID 137 (H): H 9.385 9.385 9.036 0.349 RESID 138 (E): N 125.695 125.695 121.869 3.826 RESID 138 (E): HA 4.596 4.596 5.177 -0.581 RESID 138 (E): C 176.395 176.395 175.604 0.791 RESID 138 (E): CA 56.986 56.986 54.651 2.335 RESID 138 (E): CB 31.092 31.092 33.154 -2.062 RESID 138 (E): H 8.687 8.687 8.775 -0.088 RESID 139 (V): N 125.638 125.638 125.888 -0.250 RESID 139 (V): HA 4.041 4.041 4.253 -0.212 RESID 139 (V): C 176.776 176.776 175.629 1.147 RESID 139 (V): CA 63.541 63.541 63.358 0.184 RESID 139 (V): CB 31.861 31.861 31.446 0.415 RESID 139 (V): H 9.167 9.167 8.580 0.587 RESID 140 (S): N 127.375 127.375 123.372 4.003 RESID 140 (S): HA 4.505 4.505 4.454 0.051 RESID 140 (S): C 174.469 174.469 174.394 0.075 RESID 140 (S): CA 59.725 59.725 59.446 0.279 RESID 140 (S): CB 64.262 64.262 63.667 0.595 RESID 140 (S): H 9.574 9.574 9.141 0.433 RESID 141 (S): N 112.596 112.596 113.450 -0.854 RESID 141 (S): HA 4.499 4.499 4.740 -0.241 RESID 141 (S): C 171.496 171.496 172.116 -0.620 RESID 141 (S): CA 58.020 58.020 57.439 0.581 RESID 141 (S): CB 64.809 64.809 64.684 0.125 RESID 141 (S): H 7.633 7.633 7.695 -0.062 RESID 142 (V): N 120.003 120.003 117.960 2.043 RESID 142 (V): HA 5.085 5.085 5.350 -0.265 RESID 142 (V): C 174.988 174.988 174.489 0.499 RESID 142 (V): CA 61.126 61.126 59.958 1.168 RESID 142 (V): CB 35.465 35.465 35.692 -0.227 RESID 142 (V): H 8.332 8.332 8.375 -0.043 RESID 143 (R): N 122.539 122.539 122.142 0.397 RESID 143 (R): HA 4.728 4.728 4.775 -0.047 RESID 143 (R): C 173.524 173.524 174.179 -0.655 RESID 143 (R): CA 54.768 54.768 54.553 0.215 RESID 143 (R): CB 33.835 33.835 33.615 0.219 RESID 143 (R): H 8.437 8.437 8.752 -0.315 RESID 144 (I): N 122.940 122.940 123.662 -0.722 RESID 144 (I): HA 4.741 4.741 4.793 -0.052 RESID 144 (I): C 176.564 176.564 176.445 0.119 RESID 144 (I): CA 60.667 60.667 61.611 -0.944 RESID 144 (I): CB 38.329 38.329 38.635 -0.306 RESID 144 (I): H 8.398 8.398 8.554 -0.156 RESID 145 (I): N 122.362 122.362 123.659 -1.297 RESID 145 (I): HA 4.671 4.671 4.805 -0.134 RESID 145 (I): C 175.094 175.094 174.620 0.474 RESID 145 (I): CA 59.016 59.016 59.004 0.012 RESID 145 (I): CB 41.387 41.387 42.148 -0.761 RESID 145 (I): H 9.176 9.176 9.062 0.114 RESID 146 (D): N 122.990 122.990 123.054 -0.064 RESID 146 (D): HA 4.560 4.560 5.046 -0.486 RESID 146 (D): C 175.190 175.190 175.135 0.055 RESID 146 (D): CA 55.437 55.437 53.020 2.417 RESID 146 (D): CB 41.088 41.088 39.846 1.242 RESID 146 (D): H 8.390 8.390 8.583 -0.193 RESID 147 (Y): N 125.108 125.108 124.391 0.717 RESID 147 (Y): HA 4.520 4.520 4.383 0.137 RESID 147 (Y): C 174.060 174.060 175.906 -1.846 RESID 147 (Y): CA 59.911 59.911 59.002 0.909 RESID 147 (Y): CB 42.677 42.677 39.293 3.384 RESID 147 (Y): H 8.396 8.396 7.918 0.478 RESID 148 (N): N 118.814 118.814 116.670 2.144 RESID 148 (N): HA 4.491 4.491 4.438 0.053 RESID 148 (N): C 173.649 173.649 173.442 0.207 RESID 148 (N): CA 53.953 53.953 54.459 -0.506 RESID 148 (N): CB 37.436 37.436 37.480 -0.044 RESID 148 (N): H 8.863 8.863 8.441 0.422 RESID 149 (N): N 116.893 116.893 115.839 1.054 RESID 149 (N): HA 4.122 4.122 4.840 -0.718 RESID 149 (N): C 173.934 173.934 173.542 0.392 RESID 149 (N): CA 51.636 51.636 51.938 -0.302 RESID 149 (N): CB 40.339 40.339 41.218 -0.879 RESID 149 (N): H 7.585 7.585 7.764 -0.179 RESID 150 (W): N 120.709 120.709 120.641 0.068 RESID 150 (W): HA 4.678 4.678 5.158 -0.480 RESID 150 (W): C 177.334 177.334 176.271 1.063 RESID 150 (W): CA 57.233 57.233 57.671 -0.438 RESID 150 (W): CB 31.258 31.258 30.168 1.090 RESID 150 (W): H 9.263 9.263 8.361 0.902 RESID 151 (V): N 123.128 123.128 116.660 6.468 RESID 151 (V): HA 4.979 4.979 5.228 -0.249 RESID 151 (V): C 174.470 174.470 174.441 0.029 RESID 151 (V): CA 59.841 59.841 59.267 0.574 RESID 151 (V): CB 33.993 33.993 34.581 -0.588 RESID 151 (V): H 9.823 9.823 9.294 0.529 RESID 152 (Y): N 116.381 116.381 119.842 -3.461 RESID 152 (Y): HA 5.641 5.641 5.740 -0.099 RESID 152 (Y): C 175.174 175.174 173.694 1.480 RESID 152 (Y): CA 56.937 56.937 54.931 2.006 RESID 152 (Y): CB 46.572 46.572 42.338 4.234 RESID 152 (Y): H 8.845 8.845 9.429 -0.584 RESID 153 (D): N 115.132 115.132 119.601 -4.469 RESID 153 (D): HA 4.942 4.942 4.927 0.015 RESID 153 (D): CA 53.483 53.483 53.286 0.197 RESID 153 (D): CB 45.493 45.493 45.651 -0.159 RESID 153 (D): H 9.159 9.159 9.055 0.104 RESID 154 (L): N 125.403 125.403 124.182 1.221 RESID 154 (L): HA 4.769 4.769 4.599 0.170 RESID 154 (L): C 174.350 174.350 175.303 -0.953 RESID 154 (L): CA 53.766 53.766 53.745 0.021 RESID 154 (L): CB 44.007 44.007 43.768 0.239 RESID 154 (L): H 7.726 7.726 8.673 -0.947 RESID 155 (V): N 123.814 123.814 127.710 -3.896 RESID 155 (V): HA 3.325 3.325 4.185 -0.860 RESID 155 (V): C 171.326 171.326 174.256 -2.930 RESID 155 (V): CA 65.594 65.594 61.602 3.992 RESID 155 (V): CB 31.323 31.323 31.825 -0.502 RESID 155 (V): H 7.987 7.987 8.870 -0.883 RESID 156 (I): N 129.817 129.817 127.927 1.890 RESID 156 (I): HA 4.590 4.590 4.575 0.015 RESID 156 (I): CA 56.221 56.221 56.904 -0.683 RESID 156 (I): CB 37.152 37.152 37.706 -0.555 RESID 156 (I): H 8.405 8.405 8.203 0.202 RESID 157 (P): HA 3.960 3.960 4.064 -0.104 RESID 157 (P): C 177.753 177.753 177.093 0.660 RESID 157 (P): CA 64.867 64.867 63.966 0.901 RESID 157 (P): CB 32.242 32.242 31.580 0.662 RESID 158 (E): N 114.041 114.041 119.224 -5.183 RESID 158 (E): HA 3.798 3.798 4.121 -0.323 RESID 158 (E): C 177.331 177.331 176.891 0.440 RESID 158 (E): CA 60.352 60.352 58.786 1.566 RESID 158 (E): CB 29.790 29.790 29.849 -0.059 RESID 158 (E): H 8.514 8.514 8.551 -0.037 RESID 159 (T): HA 4.293 4.293 4.458 -0.165 RESID 159 (T): CA 61.164 61.164 61.663 -0.499 RESID 159 (T): CB 69.357 69.357 69.715 -0.358 RESID 160 (H): HA 4.558 4.558 4.159 0.399 RESID 160 (H): CA 56.471 56.471 58.143 -1.672 RESID 160 (H): CB 26.949 26.949 26.468 0.481 RESID 161 (N): N 112.009 112.009 113.130 -1.121 RESID 161 (N): HA 5.495 5.495 5.539 -0.044 RESID 161 (N): C 172.784 172.784 173.071 -0.287 RESID 161 (N): CA 53.627 53.627 52.306 1.321 RESID 161 (N): CB 43.014 43.014 42.854 0.160 RESID 161 (N): H 7.409 7.409 7.565 -0.156 RESID 162 (F): N 117.936 117.936 114.975 2.961 RESID 162 (F): HA 5.669 5.669 5.377 0.292 RESID 162 (F): C 172.062 172.062 173.000 -0.938 RESID 162 (F): CA 55.767 55.767 56.412 -0.645 RESID 162 (F): CB 42.015 42.015 41.835 0.180 RESID 162 (F): H 9.122 9.122 9.060 0.062 RESID 163 (I): N 118.944 118.944 121.268 -2.324 RESID 163 (I): HA 4.525 4.525 4.790 -0.265 RESID 163 (I): C 175.944 175.944 175.888 0.056 RESID 163 (I): CA 60.419 60.419 59.532 0.887 RESID 163 (I): CB 39.099 39.099 39.988 -0.889 RESID 163 (I): H 8.138 8.138 7.887 0.251 RESID 164 (A): N 130.875 130.875 129.042 1.833 RESID 164 (A): HA 4.626 4.626 4.914 -0.288 RESID 164 (A): C 176.524 176.524 176.766 -0.242 RESID 164 (A): CA 50.869 50.869 49.544 1.325 RESID 164 (A): CB 18.245 18.245 18.874 -0.629 RESID 164 (A): H 8.855 8.855 8.608 0.247 RESID 165 (P): HA 4.055 4.055 4.254 -0.199 RESID 165 (P): C 175.696 175.696 176.790 -1.094 RESID 165 (P): CA 65.412 65.412 65.052 0.360 RESID 165 (P): CB 31.471 31.471 31.572 -0.101 RESID 166 (N): N 110.242 110.242 114.829 -4.587 RESID 166 (N): HA 4.406 4.406 4.439 -0.033 RESID 166 (N): C 175.829 175.829 175.721 0.108 RESID 166 (N): CA 51.700 51.700 53.404 -1.704 RESID 166 (N): CB 36.810 36.810 37.975 -1.165 RESID 166 (N): H 7.110 7.110 8.221 -1.111 RESID 167 (G): N 107.896 107.896 107.758 0.138 RESID 167 (G): C 174.016 174.016 173.755 0.261 RESID 167 (G): CA 44.914 44.914 45.102 -0.188 RESID 167 (G): H 8.382 8.382 8.067 0.315 RESID 168 (L): N 118.313 118.313 122.182 -3.869 RESID 168 (L): HA 4.056 4.056 4.367 -0.311 RESID 168 (L): C 175.183 175.183 176.641 -1.458 RESID 168 (L): CA 55.870 55.870 54.641 1.229 RESID 168 (L): CB 40.912 40.912 42.853 -1.941 RESID 168 (L): H 7.253 7.253 7.347 -0.094 RESID 169 (V): HA 4.140 4.140 4.241 -0.101 RESID 169 (V): C 175.014 175.014 175.233 -0.219 RESID 169 (V): CA 62.028 62.028 62.577 -0.549 RESID 169 (V): CB 31.514 31.514 31.676 -0.162 RESID 170 (L): N 130.247 130.247 126.661 3.586 RESID 170 (L): HA 4.730 4.730 4.972 -0.242 RESID 170 (L): CA 53.221 53.221 53.167 0.054 RESID 170 (L): CB 41.853 41.853 44.867 -3.014 RESID 170 (L): H 8.994 8.994 8.983 0.011 RESID 171 (H): HA 4.565 4.565 4.657 -0.092 RESID 171 (H): CA 55.528 55.528 55.049 0.479 RESID 172 (N): N 125.325 125.325 125.319 0.006 RESID 172 (N): HA 4.714 4.714 4.976 -0.262 RESID 172 (N): CA 55.849 55.849 53.932 1.917 RESID 172 (N): H 7.857 7.857 8.392 -0.535 N HA C CA CB H RESID 3 (A): -4.527 -0.227 0.437 0.516 2.355 -0.389 RESID 4 (R): -6.594 -0.089 -5.056 -0.748 1.736 -0.708 RESID 5 (D): -1.890 -0.191 -0.363 -1.278 -0.703 0.692 RESID 6 (T): 1.649 -0.504 -0.946 1.287 0.051 0.235 RESID 7 (E): 3.559 -0.462 0.121 0.864 -0.108 -0.425 RESID 8 (V): -4.362 0.011 -0.039 -0.118 -1.186 0.134 RESID 9 (Y): -5.472 0.008 0.468 0.376 0.072 -1.623 RESID 10 (Y): 2.176 0.633 -0.988 0.149 -0.414 -0.585 RESID 11 (E): -1.229 0.104 0.775 -1.455 -0.429 0.666 RESID 12 (N): 3.496 -0.207 4.677 1.497 0.594 0.048 RESID 13 (D): -5.247 -0.231 ----- -1.730 0.479 -0.061 RESID 14 (T): ----- 0.561 0.533 -2.601 2.136 ----- RESID 15 (V): 3.399 -0.374 0.629 0.631 -1.768 1.208 RESID 16 (P): ----- -0.646 -0.222 -0.395 0.596 ----- RESID 17 (H): -2.456 -0.512 -1.523 -0.195 -1.766 -0.522 RESID 18 (M): -4.493 0.100 0.639 0.127 0.154 -0.696 RESID 19 (E): -4.335 0.067 0.046 -0.602 -0.488 -0.797 RESID 20 (S): 0.902 0.001 0.195 -0.559 0.657 0.079 RESID 21 (I): -5.852 0.425 -0.921 -2.549 0.401 0.143 RESID 22 (E): 1.695 -0.387 -0.872 -0.403 1.012 -0.860 RESID 23 (E): 3.876 -0.266 -0.115 0.520 -0.512 -0.357 RESID 24 (M): 3.345 -0.390 -0.247 1.085 -0.035 0.504 RESID 25 (Y): -1.759 -0.333 -0.807 0.961 1.425 -0.120 RESID 26 (S): -1.236 -0.066 0.707 -0.172 0.290 0.167 RESID 27 (K): -0.620 -0.101 0.452 -0.156 -0.107 0.209 RESID 28 (Y): -1.024 -0.172 0.129 1.794 -0.290 -0.243 RESID 29 (A): 4.480 -0.241 2.019 0.250 -0.508 0.813 RESID 30 (S): -1.733 -0.159 -1.184 -0.313 -0.359 -0.563 RESID 31 (M): -0.978 -0.083 -0.710 -0.332 1.524 -0.862 RESID 32 (N): 1.468 -0.135 0.948 0.510 -0.491 0.440 RESID 33 (G): 1.225 ----- -2.415 -0.428 ----- 0.155 RESID 34 (E): -6.702 -0.130 -0.157 -1.258 2.052 -0.820 RESID 35 (L): -0.443 0.115 -0.696 0.107 0.289 0.352 RESID 36 (P): ----- -0.053 0.781 0.369 -1.067 ----- RESID 37 (F): 6.203 -0.311 -1.556 0.844 0.261 0.477 RESID 38 (D): 7.097 -0.629 -1.307 -0.096 -1.754 -0.168 RESID 39 (N): 6.491 0.100 -0.582 0.027 -0.445 -0.935 RESID 40 (G): 5.378 ----- 1.127 0.060 ----- 0.842 RESID 41 (Y): 7.860 -0.202 -1.038 0.031 0.625 0.325 RESID 42 (A): -0.671 0.385 1.146 -0.418 1.183 0.027 RESID 43 (V): -0.903 -0.272 0.295 -0.181 0.482 0.003 RESID 44 (P): ----- -0.372 -0.671 0.227 0.254 ----- RESID 45 (L): -5.781 -0.281 -0.978 -0.716 0.946 -1.188 RESID 46 (D): 0.420 0.037 -0.180 -0.341 0.162 -0.326 RESID 47 (N): -0.322 0.195 -0.440 -0.139 0.643 -0.497 RESID 48 (V): 1.757 -0.185 0.135 0.880 -0.227 0.513 RESID 49 (F): -0.210 -0.339 0.629 0.259 -0.762 -0.048 RESID 50 (V): -5.606 0.409 1.268 -1.714 -1.944 -0.195 RESID 51 (Y): -9.961 0.146 0.379 0.538 1.482 0.748 RESID 52 (T): -5.963 0.060 -2.173 -0.182 -1.065 0.034 RESID 53 (L): 2.951 -0.061 0.099 -0.189 -0.818 0.272 RESID 54 (D): 3.029 -0.129 -0.132 -0.529 -1.101 0.314 RESID 55 (I): -2.157 -0.453 0.422 3.234 -0.079 -0.400 RESID 56 (A): 1.097 0.057 0.366 0.292 -0.515 0.301 RESID 57 (S): -1.123 -0.104 0.936 -0.437 0.181 -1.198 RESID 58 (G): 2.152 ----- -0.508 0.671 ----- 0.409 RESID 59 (E): -0.753 -0.263 -0.628 1.766 0.483 -0.057 RESID 60 (I): -0.882 0.698 -0.876 -2.401 0.310 -0.352 RESID 61 (K): -2.154 -0.100 -0.163 -0.780 0.215 -0.496 RESID 62 (K): -0.402 -0.206 1.234 0.160 -1.391 -0.152 RESID 63 (T): -0.331 -0.032 -0.998 0.399 -1.201 0.086 RESID 64 (R): 1.093 -0.704 1.560 1.268 0.136 -1.000 RESID 65 (A): -0.654 0.018 0.465 0.062 0.044 -0.480 RESID 66 (S): -2.586 0.058 0.946 0.359 0.585 0.349 RESID 67 (Y): 1.362 -0.163 -0.983 1.090 0.857 -0.049 RESID 68 (I): -0.243 0.593 -1.308 -0.951 1.315 -0.116 RESID 69 (Y): 1.240 0.287 0.070 -0.810 0.596 0.050 RESID 70 (R): -0.026 -0.311 -1.089 -0.426 -0.476 0.137 RESID 71 (E): -2.861 -0.159 -0.402 0.109 -0.718 -1.122 RESID 72 (K): 4.347 0.198 0.865 1.476 -0.435 0.382 RESID 73 (V): -0.781 -0.027 0.425 -0.032 0.409 0.254 RESID 74 (E): -0.492 -0.246 1.538 2.680 0.766 -0.423 RESID 75 (K): -1.381 0.069 -0.010 0.241 1.262 0.422 RESID 76 (L): -7.932 -0.169 0.262 -1.105 -1.729 -0.453 RESID 77 (I): -2.168 -0.246 0.223 -0.910 -1.571 0.142 RESID 78 (E): -1.939 -0.180 -0.153 -0.050 0.133 0.274 RESID 79 (I): 2.888 -0.184 -0.077 0.472 0.237 0.285 RESID 80 (K): 0.167 -0.436 0.039 0.596 -1.505 -0.042 RESID 81 (L): -0.948 0.219 2.238 -0.090 -0.562 -0.679 RESID 82 (S): 3.502 -0.167 -0.740 0.362 -0.402 0.623 RESID 83 (S): -0.764 -0.233 -0.160 -1.040 -0.316 -0.573 RESID 84 (G): -1.181 ----- 0.006 -0.329 ----- -0.037 RESID 85 (Y): -2.652 0.165 -0.041 -1.465 -0.174 -0.722 RESID 86 (S): -1.187 0.095 0.011 0.000 -0.220 0.680 RESID 87 (L): 0.965 -0.243 -2.294 -0.124 -0.748 -0.208 RESID 88 (K): -0.316 0.166 -0.008 0.316 0.069 0.042 RESID 89 (V): -6.550 0.442 0.077 -1.429 1.672 -0.329 RESID 90 (T): -2.897 -0.288 -1.192 0.633 -0.335 -0.007 RESID 91 (P): ----- -0.056 -2.023 0.914 0.318 ----- RESID 92 (S): -5.134 0.183 -0.362 -0.997 0.592 -0.431 RESID 93 (H): 3.735 -0.063 0.698 0.910 2.829 0.352 RESID 94 (P): ----- -0.029 0.305 -0.030 0.637 ----- RESID 95 (V): 5.140 -0.044 -1.107 1.086 -0.518 0.761 RESID 96 (L): 1.402 -0.389 -0.840 0.935 -1.023 0.210 RESID 97 (L): 0.400 0.331 1.216 -1.239 1.136 -0.096 RESID 98 (F): -4.387 -0.359 0.845 0.112 -0.648 -0.202 RESID 99 (R): 3.785 0.080 -0.750 0.391 0.864 0.027 RESID 100 (D): 4.434 0.115 -0.489 -0.704 -1.617 0.009 RESID 101 (G): 1.525 ----- 0.201 -0.791 ----- -1.422 RESID 102 (L): -1.076 0.008 0.594 0.039 0.424 -0.487 RESID 103 (Q): 0.846 -0.190 -0.251 0.927 1.206 0.553 RESID 104 (W): 0.812 -0.226 0.375 -0.489 -0.694 -0.063 RESID 105 (V): 3.447 0.083 -1.103 0.513 1.982 0.618 RESID 106 (P): ----- -0.411 0.107 0.841 0.066 ----- RESID 107 (A): -0.759 -0.052 -0.991 0.687 1.402 0.030 RESID 108 (A): -5.460 -0.161 -0.302 0.040 0.368 0.276 RESID 109 (E): -0.861 -0.293 1.010 -0.027 -0.288 0.297 RESID 110 (V): 3.606 -0.670 -1.495 1.604 -1.089 0.158 RESID 111 (K): 1.918 -0.003 -0.362 0.446 1.148 -0.088 RESID 112 (P): ----- -0.433 -0.110 -0.421 -0.114 ----- RESID 113 (G): 0.946 ----- 1.076 0.206 ----- 0.461 RESID 114 (D): -0.691 0.185 -0.409 0.553 0.689 0.274 RESID 115 (V): -1.774 -0.482 0.204 1.044 -0.218 0.783 RESID 116 (V): -2.072 -0.261 0.656 0.836 -1.561 -0.285 RESID 117 (V): 3.293 0.198 -0.156 0.492 1.673 -0.448 RESID 118 (G): -0.433 ----- 0.252 -1.423 ----- -0.105 RESID 119 (V): -4.271 0.223 1.867 0.234 -0.953 0.714 RESID 120 (R): -2.246 -0.169 ----- -0.001 0.350 -0.802 RESID 122 (E): ----- -0.141 -0.936 -0.283 0.651 ----- RESID 123 (V): -1.038 -0.273 0.287 0.218 -0.410 -0.452 RESID 124 (L): ----- -0.555 ----- 0.190 -0.856 ----- RESID 125 (R): -0.535 -0.157 ----- 0.273 0.061 -0.391 RESID 128 (I): ----- 0.022 0.445 1.322 2.944 ----- RESID 129 (I): -1.397 -0.528 -0.341 0.078 1.695 -0.257 RESID 130 (S): -5.566 0.153 -0.057 -0.056 2.954 -0.317 RESID 131 (K): 0.401 0.162 ----- 1.298 0.739 0.572 RESID 132 (G): 3.041 ----- -0.762 1.066 ----- -0.251 RESID 133 (E): 2.620 -0.366 1.590 0.862 -1.500 -0.357 RESID 134 (L): ----- -0.511 0.204 0.734 -3.241 ----- RESID 135 (E): 2.733 -0.490 -1.501 -0.833 -0.890 -0.151 RESID 136 (F): 2.522 -0.446 0.786 -1.508 -0.670 -0.299 RESID 137 (H): 3.475 -0.036 0.738 0.047 1.069 0.349 RESID 138 (E): 3.826 -0.581 0.791 2.335 -2.062 -0.088 RESID 139 (V): -0.250 -0.212 1.147 0.184 0.415 0.587 RESID 140 (S): 4.003 0.051 0.075 0.279 0.595 0.433 RESID 141 (S): -0.854 -0.241 -0.620 0.581 0.125 -0.062 RESID 142 (V): 2.043 -0.265 0.499 1.168 -0.227 -0.043 RESID 143 (R): 0.397 -0.047 -0.655 0.215 0.219 -0.315 RESID 144 (I): -0.722 -0.052 0.119 -0.944 -0.306 -0.156 RESID 145 (I): -1.297 -0.134 0.474 0.012 -0.761 0.114 RESID 146 (D): -0.064 -0.486 0.055 2.417 1.242 -0.193 RESID 147 (Y): 0.717 0.137 -1.846 0.909 3.384 0.478 RESID 148 (N): 2.144 0.053 0.207 -0.506 -0.044 0.422 RESID 149 (N): 1.054 -0.718 0.392 -0.302 -0.879 -0.179 RESID 150 (W): 0.068 -0.480 1.063 -0.438 1.090 0.902 RESID 151 (V): 6.468 -0.249 0.029 0.574 -0.588 0.529 RESID 152 (Y): -3.461 -0.099 1.480 2.006 4.234 -0.584 RESID 153 (D): -4.469 0.015 ----- 0.197 -0.159 0.104 RESID 154 (L): 1.221 0.170 -0.953 0.021 0.239 -0.947 RESID 155 (V): -3.896 -0.860 -2.930 3.992 -0.502 -0.883 RESID 156 (I): 1.890 0.015 ----- -0.683 -0.555 0.202 RESID 157 (P): ----- -0.104 0.660 0.901 0.662 ----- RESID 158 (E): -5.183 -0.323 0.440 1.566 -0.059 -0.037 RESID 159 (T): ----- -0.165 ----- -0.499 -0.358 ----- RESID 160 (H): ----- 0.399 ----- -1.672 0.481 ----- RESID 161 (N): -1.121 -0.044 -0.287 1.321 0.160 -0.156 RESID 162 (F): 2.961 0.292 -0.938 -0.645 0.180 0.062 RESID 163 (I): -2.324 -0.265 0.056 0.887 -0.889 0.251 RESID 164 (A): 1.833 -0.288 -0.242 1.325 -0.629 0.247 RESID 165 (P): ----- -0.199 -1.094 0.360 -0.101 ----- RESID 166 (N): -4.587 -0.033 0.108 -1.704 -1.165 -1.111 RESID 167 (G): 0.138 ----- 0.261 -0.188 ----- 0.315 RESID 168 (L): -3.869 -0.311 -1.458 1.229 -1.941 -0.094 RESID 169 (V): ----- -0.101 -0.219 -0.549 -0.162 ----- RESID 170 (L): 3.586 -0.242 ----- 0.054 -3.014 0.011 RESID 171 (H): ----- -0.092 ----- 0.479 ----- ----- RESID 172 (N): 0.006 -0.262 ----- 1.917 ----- -0.535 DATA CS_STAT_INFO N RMS: 3.242 ppm Count: 150 Average Difference: 0.217 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 177 Average Difference: 0.107 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 156 Average Difference: 0.068 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 168 Average Difference: -0.144 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 157 Average Difference: -0.053 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 150 Average Difference: 0.060 +/- 0.505 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 114.440 1.363 RESID 2 (F): HA 5.594 5.594 5.252 0.342 RESID 2 (F): C 176.334 176.334 173.769 2.565 RESID 2 (F): CA 54.534 54.534 55.136 -0.602 RESID 2 (F): CB 42.569 42.569 41.745 0.824 RESID 2 (F): H 9.028 9.028 8.522 0.506 RESID 3 (A): N 117.936 117.936 121.980 -4.044 RESID 3 (A): HA 4.203 4.203 4.323 -0.120 RESID 3 (A): C 179.467 179.467 178.982 0.485 RESID 3 (A): CA 53.158 53.158 51.877 1.281 RESID 3 (A): CB 21.790 21.790 19.839 1.951 RESID 3 (A): H 8.153 8.153 8.598 -0.445 RESID 4 (R): N 117.304 117.304 122.180 -4.876 RESID 4 (R): HA 4.126 4.126 4.243 -0.117 RESID 4 (R): C 172.291 172.291 177.767 -5.476 RESID 4 (R): CA 58.125 58.125 59.306 -1.181 RESID 4 (R): CB 31.551 31.551 29.792 1.759 RESID 4 (R): H 8.087 8.087 8.651 -0.564 RESID 5 (D): N 114.648 114.648 117.759 -3.111 RESID 5 (D): HA 4.624 4.624 4.625 -0.001 RESID 5 (D): C 176.340 176.340 176.794 -0.454 RESID 5 (D): CA 52.670 52.670 56.003 -3.333 RESID 5 (D): CB 39.353 39.353 40.485 -1.132 RESID 5 (D): H 8.575 8.575 8.675 -0.100 RESID 6 (T): N 119.375 119.375 118.118 1.257 RESID 6 (T): HA 3.892 3.892 4.297 -0.405 RESID 6 (T): C 173.480 173.480 174.032 -0.552 RESID 6 (T): CA 64.915 64.915 64.312 0.603 RESID 6 (T): CB 69.832 69.832 69.455 0.377 RESID 6 (T): H 7.839 7.839 7.741 0.098 RESID 7 (E): N 129.415 129.415 128.203 1.212 RESID 7 (E): HA 4.365 4.365 4.854 -0.489 RESID 7 (E): C 175.101 175.101 175.407 -0.306 RESID 7 (E): CA 56.940 56.940 56.426 0.514 RESID 7 (E): CB 30.968 30.968 30.927 0.041 RESID 7 (E): H 8.486 8.486 8.960 -0.474 RESID 8 (V): N 115.414 115.414 120.553 -5.139 RESID 8 (V): HA 4.591 4.591 4.676 -0.085 RESID 8 (V): C 173.395 173.395 173.381 0.014 RESID 8 (V): CA 60.165 60.165 60.555 -0.390 RESID 8 (V): CB 35.368 35.368 36.958 -1.590 RESID 8 (V): H 8.822 8.822 8.673 0.149 RESID 9 (Y): N 120.860 120.860 127.997 -7.137 RESID 9 (Y): HA 5.606 5.606 5.454 0.152 RESID 9 (Y): C 174.443 174.443 173.700 0.743 RESID 9 (Y): CA 56.104 56.104 55.599 0.505 RESID 9 (Y): CB 41.601 41.601 40.416 1.185 RESID 9 (Y): H 7.022 7.022 8.939 -1.917 RESID 10 (Y): N 123.826 123.826 123.633 0.193 RESID 10 (Y): HA 5.107 5.107 5.125 -0.018 RESID 10 (Y): C 171.645 171.645 172.850 -1.205 RESID 10 (Y): CA 55.883 55.883 55.662 0.221 RESID 10 (Y): CB 39.757 39.757 41.097 -1.340 RESID 10 (Y): H 8.238 8.238 8.995 -0.757 RESID 11 (E): N 117.049 117.049 118.584 -1.535 RESID 11 (E): HA 5.202 5.202 5.109 0.093 RESID 11 (E): C 175.621 175.621 174.810 0.811 RESID 11 (E): CA 53.583 53.583 54.940 -1.357 RESID 11 (E): CB 33.741 33.741 34.150 -0.409 RESID 11 (E): H 9.475 9.475 9.067 0.408 RESID 12 (N): N 124.309 124.309 121.254 3.055 RESID 12 (N): HA 5.083 5.083 5.440 -0.357 RESID 12 (N): C 178.865 178.865 174.432 4.433 RESID 12 (N): CA 54.681 54.681 53.480 1.200 RESID 12 (N): CB 42.562 42.562 42.080 0.482 RESID 12 (N): H 8.557 8.557 8.808 -0.251 RESID 13 (D): N 118.202 118.202 127.145 -8.943 RESID 13 (D): HA 4.196 4.196 4.477 -0.281 RESID 13 (D): CA 53.719 53.719 55.255 -1.536 RESID 13 (D): CB 40.520 40.520 40.289 0.231 RESID 13 (D): H 9.156 9.156 9.266 -0.110 RESID 14 (T): HA 4.447 4.447 3.900 0.547 RESID 14 (T): C 173.920 173.920 173.523 0.397 RESID 14 (T): CA 61.183 61.183 63.820 -2.637 RESID 14 (T): CB 70.379 70.379 67.983 2.397 RESID 15 (V): N 123.244 123.244 119.773 3.471 RESID 15 (V): HA 4.418 4.418 4.551 -0.133 RESID 15 (V): C 173.932 173.932 173.288 0.644 RESID 15 (V): CA 59.552 59.552 58.819 0.733 RESID 15 (V): CB 33.700 33.700 34.984 -1.284 RESID 15 (V): H 8.813 8.813 7.370 1.443 RESID 16 (P): HA 4.415 4.415 5.022 -0.607 RESID 16 (P): C 175.734 175.734 175.665 0.069 RESID 16 (P): CA 62.178 62.178 62.141 0.037 RESID 16 (P): CB 33.102 33.102 32.840 0.262 RESID 17 (H): N 118.014 118.014 119.672 -1.658 RESID 17 (H): HA 4.254 4.254 4.793 -0.539 RESID 17 (H): C 172.199 172.199 173.550 -1.351 RESID 17 (H): CA 54.860 54.860 55.208 -0.348 RESID 17 (H): CB 31.029 31.029 33.879 -2.850 RESID 17 (H): H 8.403 8.403 8.928 -0.525 RESID 18 (M): N 120.500 120.500 124.194 -3.694 RESID 18 (M): HA 5.456 5.456 5.418 0.038 RESID 18 (M): C 174.777 174.777 174.468 0.309 RESID 18 (M): CA 55.153 55.153 55.372 -0.219 RESID 18 (M): CB 34.844 34.844 34.255 0.589 RESID 18 (M): H 8.018 8.018 8.773 -0.755 RESID 19 (E): N 119.849 119.849 123.335 -3.486 RESID 19 (E): HA 4.818 4.818 4.965 -0.147 RESID 19 (E): C 174.613 174.613 174.407 0.206 RESID 19 (E): CA 54.070 54.070 54.374 -0.304 RESID 19 (E): CB 31.905 31.905 33.713 -1.808 RESID 19 (E): H 8.171 8.171 8.827 -0.656 RESID 20 (S): N 115.550 115.550 113.916 1.634 RESID 20 (S): HA 4.633 4.633 4.821 -0.188 RESID 20 (S): C 176.247 176.247 175.963 0.284 RESID 20 (S): CA 58.311 58.311 59.361 -1.050 RESID 20 (S): CB 64.446 64.446 64.061 0.385 RESID 20 (S): H 8.758 8.758 9.005 -0.247 RESID 21 (I): N 121.052 121.052 125.807 -4.755 RESID 21 (I): HA 4.077 4.077 3.952 0.125 RESID 21 (I): C 175.552 175.552 176.723 -1.171 RESID 21 (I): CA 60.815 60.815 63.568 -2.753 RESID 21 (I): CB 38.198 38.198 38.529 -0.331 RESID 21 (I): H 8.835 8.835 9.108 -0.273 RESID 22 (E): N 120.365 120.365 118.910 1.455 RESID 22 (E): HA 3.592 3.592 3.917 -0.325 RESID 22 (E): C 178.128 178.128 178.902 -0.774 RESID 22 (E): CA 59.058 59.058 59.612 -0.554 RESID 22 (E): CB 29.760 29.760 28.977 0.783 RESID 22 (E): H 7.234 7.234 8.263 -1.029 RESID 23 (E): N 123.307 123.307 119.670 3.637 RESID 23 (E): HA 3.969 3.969 4.142 -0.173 RESID 23 (E): C 178.824 178.824 179.116 -0.292 RESID 23 (E): CA 59.207 59.207 58.788 0.419 RESID 23 (E): CB 29.233 29.233 29.756 -0.523 RESID 23 (E): H 7.569 7.569 7.939 -0.370 RESID 24 (M): N 122.370 122.370 119.123 3.247 RESID 24 (M): HA 3.897 3.897 4.333 -0.436 RESID 24 (M): C 177.832 177.832 177.885 -0.053 RESID 24 (M): CA 60.181 60.181 57.851 2.330 RESID 24 (M): CB 32.355 32.355 32.000 0.355 RESID 24 (M): H 8.068 8.068 7.913 0.155 RESID 25 (Y): N 118.892 118.892 120.723 -1.831 RESID 25 (Y): HA 3.698 3.698 3.974 -0.276 RESID 25 (Y): C 176.770 176.770 177.594 -0.824 RESID 25 (Y): CA 62.577 62.577 60.818 1.759 RESID 25 (Y): CB 39.512 39.512 37.859 1.653 RESID 25 (Y): H 8.677 8.677 8.549 0.128 RESID 26 (S): N 112.843 112.843 113.316 -0.473 RESID 26 (S): HA 4.006 4.006 4.077 -0.071 RESID 26 (S): C 177.237 177.237 176.610 0.627 RESID 26 (S): CA 61.683 61.683 61.605 0.078 RESID 26 (S): CB 62.995 62.995 62.546 0.449 RESID 26 (S): H 8.145 8.145 8.035 0.110 RESID 27 (K): N 121.857 121.857 122.788 -0.931 RESID 27 (K): HA 3.806 3.806 3.907 -0.101 RESID 27 (K): C 179.315 179.315 178.931 0.384 RESID 27 (K): CA 59.341 59.341 59.242 0.099 RESID 27 (K): CB 32.216 32.216 32.083 0.133 RESID 27 (K): H 7.801 7.801 7.303 0.498 RESID 28 (Y): N 117.347 117.347 117.806 -0.459 RESID 28 (Y): HA 3.974 3.974 4.272 -0.298 RESID 28 (Y): C 178.072 178.072 178.014 0.058 RESID 28 (Y): CA 63.495 63.495 61.042 2.453 RESID 28 (Y): CB 37.825 37.825 38.133 -0.308 RESID 28 (Y): H 7.996 7.996 7.724 0.272 RESID 29 (A): N 126.231 126.231 120.705 5.526 RESID 29 (A): HA 3.791 3.791 4.061 -0.270 RESID 29 (A): C 181.180 181.180 178.914 2.266 RESID 29 (A): CA 55.167 55.167 54.812 0.355 RESID 29 (A): CB 17.622 17.622 18.114 -0.492 RESID 29 (A): H 9.434 9.434 8.801 0.633 RESID 30 (S): N 111.894 111.894 113.345 -1.451 RESID 30 (S): HA 4.062 4.062 4.410 -0.348 RESID 30 (S): C 174.893 174.893 175.475 -0.582 RESID 30 (S): CA 61.078 61.078 60.980 0.098 RESID 30 (S): CB 62.944 62.944 63.435 -0.491 RESID 30 (S): H 7.204 7.204 7.941 -0.737 RESID 31 (M): N 118.043 118.043 119.515 -1.472 RESID 31 (M): HA 4.210 4.210 4.379 -0.169 RESID 31 (M): C 176.955 176.955 177.617 -0.662 RESID 31 (M): CA 58.001 58.001 58.211 -0.210 RESID 31 (M): CB 35.017 35.017 33.620 1.397 RESID 31 (M): H 6.932 6.932 7.759 -0.827 RESID 32 (N): N 115.159 115.159 115.263 -0.104 RESID 32 (N): HA 4.787 4.787 4.847 -0.060 RESID 32 (N): C 176.257 176.257 176.152 0.105 RESID 32 (N): CA 53.266 53.266 53.005 0.261 RESID 32 (N): CB 39.912 39.912 39.463 0.449 RESID 32 (N): H 8.651 8.651 8.170 0.481 RESID 33 (G): N 110.477 110.477 109.687 0.790 RESID 33 (G): C 169.958 169.958 172.905 -2.947 RESID 33 (G): CA 44.388 44.388 44.902 -0.514 RESID 33 (G): H 7.592 7.592 7.553 0.039 RESID 34 (E): N 113.563 113.563 120.401 -6.838 RESID 34 (E): HA 5.028 5.028 5.179 -0.151 RESID 34 (E): C 175.936 175.936 176.133 -0.197 RESID 34 (E): CA 54.112 54.112 55.629 -1.517 RESID 34 (E): CB 34.125 34.125 31.692 2.433 RESID 34 (E): H 7.595 7.595 8.528 -0.933 RESID 35 (L): N 125.347 125.347 123.258 2.089 RESID 35 (L): HA 5.102 5.102 4.867 0.235 RESID 35 (L): C 174.253 174.253 173.957 0.296 RESID 35 (L): CA 52.102 52.102 52.323 -0.221 RESID 35 (L): CB 43.977 43.977 45.227 -1.250 RESID 35 (L): H 9.367 9.367 9.155 0.212 RESID 36 (P): HA 4.371 4.371 3.364 1.007 RESID 36 (P): C 176.558 176.558 175.644 0.914 RESID 36 (P): CA 63.039 63.039 62.012 1.027 RESID 36 (P): CB 31.452 31.452 32.194 -0.742 RESID 37 (F): N 126.409 126.409 120.019 6.390 RESID 37 (F): HA 4.288 4.288 4.590 -0.302 RESID 37 (F): C 173.457 173.457 174.730 -1.273 RESID 37 (F): CA 57.970 57.970 56.783 1.187 RESID 37 (F): CB 43.043 43.043 42.644 0.399 RESID 37 (F): H 8.238 8.238 7.887 0.351 RESID 38 (D): N 127.811 127.811 120.276 7.535 RESID 38 (D): HA 3.798 3.798 4.355 -0.557 RESID 38 (D): C 175.643 175.643 176.659 -1.016 RESID 38 (D): CA 56.400 56.400 56.393 0.007 RESID 38 (D): CB 39.306 39.306 41.019 -1.713 RESID 38 (D): H 8.458 8.458 7.999 0.459 RESID 39 (N): N 121.911 121.911 116.410 5.501 RESID 39 (N): HA 4.937 4.937 4.942 -0.005 RESID 39 (N): C 174.420 174.420 174.644 -0.224 RESID 39 (N): CA 53.242 53.242 53.296 -0.054 RESID 39 (N): CB 39.184 39.184 40.365 -1.181 RESID 39 (N): H 7.967 7.967 8.866 -0.899 RESID 40 (G): N 110.954 110.954 106.378 4.576 RESID 40 (G): C 172.869 172.869 171.965 0.904 RESID 40 (G): CA 45.774 45.774 45.778 -0.004 RESID 40 (G): H 8.536 8.536 7.877 0.659 RESID 41 (Y): N 126.116 126.116 120.398 5.718 RESID 41 (Y): HA 5.242 5.242 5.393 -0.151 RESID 41 (Y): C 172.543 172.543 173.535 -0.992 RESID 41 (Y): CA 57.343 57.343 57.467 -0.124 RESID 41 (Y): CB 44.523 44.523 43.809 0.713 RESID 41 (Y): H 8.745 8.745 7.746 0.999 RESID 42 (A): N 120.696 120.696 121.276 -0.580 RESID 42 (A): HA 5.957 5.957 5.528 0.429 RESID 42 (A): C 176.157 176.157 174.989 1.168 RESID 42 (A): CA 50.071 50.071 50.069 0.002 RESID 42 (A): CB 24.628 24.628 23.250 1.378 RESID 42 (A): H 9.509 9.509 9.327 0.182 RESID 43 (V): N 120.797 120.797 121.026 -0.229 RESID 43 (V): HA 4.808 4.808 4.754 0.054 RESID 43 (V): C 174.184 174.184 174.004 0.180 RESID 43 (V): CA 57.765 57.765 58.229 -0.464 RESID 43 (V): CB 35.832 35.832 35.329 0.503 RESID 43 (V): H 9.009 9.009 8.769 0.240 RESID 44 (P): HA 4.293 4.293 4.511 -0.218 RESID 44 (P): C 175.112 175.112 175.909 -0.797 RESID 44 (P): CA 62.372 62.372 62.638 -0.266 RESID 44 (P): CB 32.388 32.388 32.061 0.327 RESID 45 (L): N 117.422 117.422 123.524 -6.102 RESID 45 (L): HA 4.105 4.105 4.497 -0.392 RESID 45 (L): C 175.115 175.115 175.968 -0.853 RESID 45 (L): CA 53.075 53.075 53.748 -0.673 RESID 45 (L): CB 44.323 44.323 43.649 0.674 RESID 45 (L): H 7.239 7.239 8.136 -0.897 RESID 46 (D): N 120.030 120.030 121.399 -1.369 RESID 46 (D): HA 4.648 4.648 4.658 -0.010 RESID 46 (D): C 175.048 175.048 175.533 -0.485 RESID 46 (D): CA 53.397 53.397 53.459 -0.062 RESID 46 (D): CB 43.053 43.053 43.097 -0.044 RESID 46 (D): H 7.998 7.998 8.420 -0.422 RESID 47 (N): N 120.126 120.126 119.323 0.803 RESID 47 (N): HA 4.027 4.027 4.122 -0.095 RESID 47 (N): C 172.880 172.880 173.642 -0.762 RESID 47 (N): CA 54.059 54.059 54.027 0.032 RESID 47 (N): CB 38.245 38.245 38.508 -0.263 RESID 47 (N): H 8.182 8.182 8.705 -0.523 RESID 48 (V): N 118.757 118.757 117.123 1.634 RESID 48 (V): HA 4.513 4.513 4.824 -0.311 RESID 48 (V): C 174.644 174.644 174.986 -0.342 RESID 48 (V): CA 62.134 62.134 61.876 0.258 RESID 48 (V): CB 32.769 32.769 32.699 0.070 RESID 48 (V): H 7.875 7.875 7.584 0.291 RESID 49 (F): N 125.701 125.701 125.083 0.618 RESID 49 (F): HA 5.141 5.141 5.337 -0.196 RESID 49 (F): C 174.588 174.588 174.566 0.022 RESID 49 (F): CA 56.307 56.307 56.256 0.051 RESID 49 (F): CB 42.885 42.885 43.398 -0.513 RESID 49 (F): H 9.091 9.091 9.201 -0.110 RESID 50 (V): N 111.497 111.497 112.087 -0.590 RESID 50 (V): HA 4.792 4.792 4.635 0.157 RESID 50 (V): C 175.105 175.105 173.774 1.331 RESID 50 (V): CA 58.748 58.748 59.664 -0.916 RESID 50 (V): CB 34.786 34.786 35.572 -0.786 RESID 50 (V): H 8.945 8.945 9.123 -0.178 RESID 51 (Y): N 118.900 118.900 119.740 -0.840 RESID 51 (Y): HA 5.153 5.153 5.403 -0.250 RESID 51 (Y): C 174.963 174.963 175.705 -0.742 RESID 51 (Y): CA 58.434 58.434 58.612 -0.178 RESID 51 (Y): CB 40.458 40.458 40.435 0.023 RESID 51 (Y): H 9.307 9.307 9.063 0.244 RESID 52 (T): N 115.444 115.444 114.082 1.362 RESID 52 (T): HA 4.646 4.646 4.789 -0.143 RESID 52 (T): C 170.084 170.084 172.385 -2.301 RESID 52 (T): CA 59.514 59.514 60.267 -0.753 RESID 52 (T): CB 70.842 70.842 71.488 -0.646 RESID 52 (T): H 9.094 9.094 9.216 -0.122 RESID 53 (L): N 128.005 128.005 126.029 1.976 RESID 53 (L): HA 4.849 4.849 5.212 -0.363 RESID 53 (L): C 175.438 175.438 175.595 -0.157 RESID 53 (L): CA 53.344 53.344 53.626 -0.282 RESID 53 (L): CB 45.361 45.361 45.493 -0.133 RESID 53 (L): H 8.769 8.769 8.571 0.198 RESID 54 (D): N 127.245 127.245 125.188 2.057 RESID 54 (D): HA 4.803 4.803 4.825 -0.022 RESID 54 (D): C 176.380 176.380 176.604 -0.224 RESID 54 (D): CA 52.635 52.635 53.115 -0.480 RESID 54 (D): CB 41.425 41.425 42.871 -1.446 RESID 54 (D): H 8.862 8.862 8.578 0.284 RESID 55 (I): N 123.723 123.723 123.775 -0.052 RESID 55 (I): HA 3.550 3.550 4.039 -0.489 RESID 55 (I): C 176.745 176.745 176.553 0.192 RESID 55 (I): CA 64.418 64.418 61.188 3.230 RESID 55 (I): CB 37.910 37.910 37.504 0.406 RESID 55 (I): H 8.411 8.411 8.763 -0.352 RESID 56 (A): N 122.180 122.180 121.387 0.793 RESID 56 (A): HA 4.197 4.197 4.321 -0.124 RESID 56 (A): C 178.897 178.897 179.320 -0.423 RESID 56 (A): CA 54.531 54.531 54.118 0.413 RESID 56 (A): CB 18.680 18.680 19.538 -0.858 RESID 56 (A): H 8.176 8.176 7.871 0.305 RESID 57 (S): N 109.857 109.857 110.943 -1.086 RESID 57 (S): HA 4.494 4.494 4.635 -0.141 RESID 57 (S): C 176.008 176.008 175.085 0.923 RESID 57 (S): CA 58.195 58.195 58.310 -0.115 RESID 57 (S): CB 65.489 65.489 65.415 0.074 RESID 57 (S): H 7.524 7.524 8.772 -1.248 RESID 58 (G): N 113.073 113.073 110.750 2.323 RESID 58 (G): C 173.226 173.226 173.856 -0.630 RESID 58 (G): CA 45.959 45.959 45.667 0.292 RESID 58 (G): H 8.529 8.529 7.851 0.678 RESID 59 (E): N 119.049 119.049 118.807 0.242 RESID 59 (E): HA 4.358 4.358 4.468 -0.110 RESID 59 (E): C 175.149 175.149 175.531 -0.382 RESID 59 (E): CA 56.564 56.564 55.648 0.916 RESID 59 (E): CB 32.141 32.141 31.527 0.614 RESID 59 (E): H 7.716 7.716 7.934 -0.218 RESID 60 (I): N 123.022 123.022 125.124 -2.102 RESID 60 (I): HA 5.020 5.020 4.597 0.423 RESID 60 (I): C 175.430 175.430 175.372 0.058 RESID 60 (I): CA 59.819 59.819 61.190 -1.371 RESID 60 (I): CB 38.821 38.821 38.332 0.489 RESID 60 (I): H 8.270 8.270 8.610 -0.340 RESID 61 (K): N 123.337 123.337 126.139 -2.802 RESID 61 (K): HA 4.784 4.784 4.902 -0.118 RESID 61 (K): C 173.959 173.959 174.102 -0.143 RESID 61 (K): CA 54.059 54.059 54.270 -0.211 RESID 61 (K): CB 35.950 35.950 35.644 0.306 RESID 61 (K): H 8.608 8.608 9.087 -0.479 RESID 62 (K): N 120.975 120.975 121.334 -0.359 RESID 62 (K): HA 5.009 5.009 4.551 0.458 RESID 62 (K): C 176.663 176.663 176.219 0.444 RESID 62 (K): CA 55.296 55.296 55.545 -0.249 RESID 62 (K): CB 34.274 34.274 33.615 0.659 RESID 62 (K): H 8.377 8.377 8.471 -0.094 RESID 63 (T): N 119.210 119.210 117.634 1.576 RESID 63 (T): HA 4.789 4.789 4.744 0.045 RESID 63 (T): C 171.618 171.618 172.411 -0.793 RESID 63 (T): CA 60.560 60.560 60.044 0.516 RESID 63 (T): CB 70.354 70.354 71.228 -0.874 RESID 63 (T): H 9.161 9.161 9.020 0.141 RESID 64 (R): N 123.382 123.382 124.035 -0.653 RESID 64 (R): HA 4.334 4.334 4.681 -0.347 RESID 64 (R): C 176.315 176.315 174.464 1.851 RESID 64 (R): CA 56.264 56.264 55.714 0.550 RESID 64 (R): CB 31.797 31.797 31.558 0.239 RESID 64 (R): H 7.681 7.681 8.487 -0.806 RESID 65 (A): N 123.625 123.625 122.094 1.531 RESID 65 (A): HA 4.729 4.729 4.778 -0.049 RESID 65 (A): C 176.171 176.171 175.592 0.579 RESID 65 (A): CA 50.258 50.258 50.174 0.084 RESID 65 (A): CB 20.725 20.725 21.427 -0.702 RESID 65 (A): H 7.712 7.712 7.786 -0.074 RESID 66 (S): N 114.972 114.972 117.670 -2.698 RESID 66 (S): HA 4.431 4.431 4.320 0.111 RESID 66 (S): C 174.716 174.716 173.748 0.968 RESID 66 (S): CA 59.415 59.415 59.338 0.077 RESID 66 (S): CB 64.509 64.509 63.870 0.639 RESID 66 (S): H 8.722 8.722 8.320 0.402 RESID 67 (Y): N 114.592 114.592 112.720 1.872 RESID 67 (Y): HA 5.009 5.009 5.116 -0.107 RESID 67 (Y): C 172.925 172.925 173.824 -0.899 RESID 67 (Y): CA 56.689 56.689 55.695 0.994 RESID 67 (Y): CB 41.056 41.056 39.962 1.094 RESID 67 (Y): H 6.904 6.904 6.899 0.005 RESID 68 (I): N 118.500 118.500 118.486 0.014 RESID 68 (I): HA 5.028 5.028 4.457 0.571 RESID 68 (I): C 173.774 173.774 175.034 -1.260 RESID 68 (I): CA 59.757 59.757 60.538 -0.781 RESID 68 (I): CB 40.456 40.456 39.053 1.403 RESID 68 (I): H 8.740 8.740 8.748 -0.008 RESID 69 (Y): N 128.743 128.743 126.426 2.317 RESID 69 (Y): HA 5.947 5.947 5.494 0.453 RESID 69 (Y): C 173.785 173.785 173.185 0.600 RESID 69 (Y): CA 55.555 55.555 56.480 -0.925 RESID 69 (Y): CB 43.769 43.769 43.223 0.546 RESID 69 (Y): H 9.214 9.214 9.161 0.053 RESID 70 (R): N 122.730 122.730 122.709 0.021 RESID 70 (R): HA 5.215 5.215 5.649 -0.434 RESID 70 (R): C 172.672 172.672 174.018 -1.346 RESID 70 (R): CA 53.893 53.893 53.887 0.006 RESID 70 (R): CB 34.568 34.568 35.184 -0.616 RESID 70 (R): H 8.670 8.670 8.650 0.020 RESID 71 (E): N 115.712 115.712 117.991 -2.279 RESID 71 (E): HA 4.787 4.787 5.240 -0.453 RESID 71 (E): C 173.914 173.914 174.570 -0.656 RESID 71 (E): CA 54.946 54.946 54.976 -0.030 RESID 71 (E): CB 33.208 33.208 33.990 -0.782 RESID 71 (E): H 8.130 8.130 8.904 -0.774 RESID 72 (K): N 125.480 125.480 121.491 3.989 RESID 72 (K): HA 4.271 4.271 4.349 -0.078 RESID 72 (K): C 176.524 176.524 175.760 0.764 RESID 72 (K): CA 56.247 56.247 54.724 1.523 RESID 72 (K): CB 32.695 32.695 33.498 -0.803 RESID 72 (K): H 8.631 8.631 8.320 0.311 RESID 73 (V): N 118.481 118.481 119.027 -0.546 RESID 73 (V): HA 4.605 4.605 4.654 -0.049 RESID 73 (V): C 174.990 174.990 175.238 -0.248 RESID 73 (V): CA 59.921 59.921 60.070 -0.149 RESID 73 (V): CB 36.292 36.292 35.952 0.340 RESID 73 (V): H 8.097 8.097 8.156 -0.059 RESID 74 (E): N 120.820 120.820 122.898 -2.078 RESID 74 (E): HA 4.208 4.208 4.310 -0.102 RESID 74 (E): C 177.494 177.494 176.369 1.125 RESID 74 (E): CA 59.862 59.862 57.817 2.045 RESID 74 (E): CB 31.060 31.060 30.242 0.818 RESID 74 (E): H 8.321 8.321 8.840 -0.519 RESID 75 (K): N 117.911 117.911 118.768 -0.857 RESID 75 (K): HA 5.233 5.233 5.243 -0.010 RESID 75 (K): C 175.100 175.100 175.076 0.024 RESID 75 (K): CA 55.133 55.133 55.000 0.133 RESID 75 (K): CB 36.248 36.248 35.539 0.709 RESID 75 (K): H 7.897 7.897 7.538 0.359 RESID 76 (L): N 116.247 116.247 123.309 -7.062 RESID 76 (L): HA 4.502 4.502 4.659 -0.157 RESID 76 (L): C 174.565 174.565 174.461 0.104 RESID 76 (L): CA 52.510 52.510 53.207 -0.697 RESID 76 (L): CB 45.587 45.587 47.391 -1.804 RESID 76 (L): H 8.211 8.211 8.938 -0.727 RESID 77 (I): N 119.377 119.377 121.056 -1.679 RESID 77 (I): HA 4.515 4.515 4.757 -0.242 RESID 77 (I): C 174.611 174.611 174.445 0.166 RESID 77 (I): CA 59.306 59.306 60.160 -0.854 RESID 77 (I): CB 37.990 37.990 39.671 -1.681 RESID 77 (I): H 9.119 9.119 8.943 0.176 RESID 78 (E): N 126.373 126.373 128.399 -2.026 RESID 78 (E): HA 4.984 4.984 5.112 -0.128 RESID 78 (E): C 175.253 175.253 175.427 -0.174 RESID 78 (E): CA 54.562 54.562 54.876 -0.314 RESID 78 (E): CB 32.412 32.412 32.058 0.354 RESID 78 (E): H 9.290 9.290 8.711 0.579 RESID 79 (I): N 131.308 131.308 128.156 3.152 RESID 79 (I): HA 4.494 4.494 4.758 -0.264 RESID 79 (I): C 174.702 174.702 174.744 -0.042 RESID 79 (I): CA 60.736 60.736 60.258 0.478 RESID 79 (I): CB 39.745 39.745 39.563 0.182 RESID 79 (I): H 9.425 9.425 9.042 0.383 RESID 80 (K): N 127.244 127.244 127.273 -0.029 RESID 80 (K): HA 4.706 4.706 5.204 -0.498 RESID 80 (K): C 175.915 175.915 175.532 0.383 RESID 80 (K): CA 55.745 55.745 55.017 0.728 RESID 80 (K): CB 33.514 33.514 35.140 -1.626 RESID 80 (K): H 8.694 8.694 9.050 -0.356 RESID 81 (L): N 122.828 122.828 123.344 -0.516 RESID 81 (L): HA 5.339 5.339 5.121 0.218 RESID 81 (L): C 180.194 180.194 177.720 2.474 RESID 81 (L): CA 53.341 53.341 53.193 0.148 RESID 81 (L): CB 43.783 43.783 45.282 -1.499 RESID 81 (L): H 8.525 8.525 9.118 -0.593 RESID 82 (S): N 120.136 120.136 117.293 2.843 RESID 82 (S): HA 4.136 4.136 4.317 -0.181 RESID 82 (S): C 174.725 174.725 175.489 -0.764 RESID 82 (S): CA 61.236 61.236 60.498 0.738 RESID 82 (S): CB 62.671 62.671 62.933 -0.262 RESID 82 (S): H 9.685 9.685 8.947 0.738 RESID 83 (S): N 113.367 113.367 114.312 -0.945 RESID 83 (S): HA 4.285 4.285 4.514 -0.229 RESID 83 (S): C 175.532 175.532 175.634 -0.102 RESID 83 (S): CA 57.503 57.503 58.502 -0.999 RESID 83 (S): CB 63.300 63.300 63.365 -0.065 RESID 83 (S): H 7.569 7.569 8.138 -0.569 RESID 84 (G): N 109.143 109.143 109.888 -0.745 RESID 84 (G): C 173.852 173.852 173.962 -0.110 RESID 84 (G): CA 44.914 44.914 45.627 -0.713 RESID 84 (G): H 8.071 8.071 7.961 0.110 RESID 85 (Y): N 119.419 119.419 121.027 -1.608 RESID 85 (Y): HA 4.666 4.666 4.542 0.124 RESID 85 (Y): C 173.825 173.825 173.870 -0.045 RESID 85 (Y): CA 57.055 57.055 58.275 -1.220 RESID 85 (Y): CB 39.769 39.769 40.399 -0.630 RESID 85 (Y): H 6.740 6.740 7.437 -0.697 RESID 86 (S): N 115.074 115.074 115.880 -0.806 RESID 86 (S): HA 5.298 5.298 5.304 -0.006 RESID 86 (S): C 172.621 172.621 172.599 0.022 RESID 86 (S): CA 56.852 56.852 56.609 0.243 RESID 86 (S): CB 65.893 65.893 66.102 -0.209 RESID 86 (S): H 8.166 8.166 7.514 0.652 RESID 87 (L): N 124.037 124.037 123.726 0.311 RESID 87 (L): HA 4.546 4.546 4.744 -0.198 RESID 87 (L): C 172.624 172.624 175.188 -2.564 RESID 87 (L): CA 54.054 54.054 53.823 0.231 RESID 87 (L): CB 45.297 45.297 46.144 -0.847 RESID 87 (L): H 8.874 8.874 9.093 -0.219 RESID 88 (K): N 126.211 126.211 126.831 -0.620 RESID 88 (K): HA 5.377 5.377 5.168 0.209 RESID 88 (K): C 175.184 175.184 175.304 -0.120 RESID 88 (K): CA 55.626 55.626 55.399 0.227 RESID 88 (K): CB 33.740 33.740 33.475 0.265 RESID 88 (K): H 8.681 8.681 8.666 0.015 RESID 89 (V): N 113.995 113.995 121.101 -7.106 RESID 89 (V): HA 5.316 5.316 4.956 0.360 RESID 89 (V): C 174.931 174.931 175.074 -0.143 RESID 89 (V): CA 57.727 57.727 58.939 -1.212 RESID 89 (V): CB 37.167 37.167 35.337 1.830 RESID 89 (V): H 8.614 8.614 8.864 -0.250 RESID 90 (T): N 110.896 110.896 113.969 -3.073 RESID 90 (T): HA 4.356 4.356 4.645 -0.289 RESID 90 (T): C 173.950 173.950 175.256 -1.306 RESID 90 (T): CA 60.794 60.794 60.302 0.492 RESID 90 (T): CB 67.685 67.685 68.015 -0.330 RESID 90 (T): H 8.329 8.329 8.278 0.051 RESID 91 (P): HA 4.148 4.148 4.273 -0.125 RESID 91 (P): C 176.265 176.265 178.354 -2.089 RESID 91 (P): CA 66.409 66.409 65.435 0.974 RESID 91 (P): CB 32.068 32.068 31.555 0.513 RESID 92 (S): N 106.310 106.310 112.491 -6.181 RESID 92 (S): HA 4.469 4.469 4.486 -0.017 RESID 92 (S): C 173.883 173.883 174.647 -0.764 RESID 92 (S): CA 57.301 57.301 58.859 -1.558 RESID 92 (S): CB 63.470 63.470 62.907 0.563 RESID 92 (S): H 7.636 7.636 8.159 -0.523 RESID 93 (H): N 127.779 127.779 123.219 4.560 RESID 93 (H): HA 4.383 4.383 4.785 -0.402 RESID 93 (H): C 173.836 173.836 173.252 0.584 RESID 93 (H): CA 55.722 55.722 54.965 0.757 RESID 93 (H): CB 33.069 33.069 30.600 2.469 RESID 93 (H): H 8.035 8.035 7.759 0.276 RESID 94 (P): HA 4.266 4.266 4.499 -0.233 RESID 94 (P): C 175.370 175.370 175.285 0.085 RESID 94 (P): CA 62.587 62.587 63.325 -0.738 RESID 94 (P): CB 32.600 32.600 31.853 0.747 RESID 95 (V): N 127.151 127.151 121.593 5.558 RESID 95 (V): HA 4.364 4.364 4.521 -0.157 RESID 95 (V): C 174.196 174.196 175.812 -1.616 RESID 95 (V): CA 61.493 61.493 59.928 1.565 RESID 95 (V): CB 34.238 34.238 34.548 -0.311 RESID 95 (V): H 9.618 9.618 8.783 0.835 RESID 96 (L): N 130.214 130.214 128.428 1.786 RESID 96 (L): HA 3.929 3.929 4.166 -0.237 RESID 96 (L): C 174.013 174.013 175.418 -1.405 RESID 96 (L): CA 54.977 54.977 54.083 0.894 RESID 96 (L): CB 40.168 40.168 41.779 -1.611 RESID 96 (L): H 8.563 8.563 8.679 -0.116 RESID 97 (L): N 128.193 128.193 126.971 1.222 RESID 97 (L): HA 5.549 5.549 5.177 0.372 RESID 97 (L): C 176.507 176.507 175.383 1.124 RESID 97 (L): CA 52.530 52.530 53.581 -1.051 RESID 97 (L): CB 45.894 45.894 45.287 0.607 RESID 97 (L): H 8.817 8.817 9.064 -0.247 RESID 98 (F): N 118.850 118.850 123.760 -4.910 RESID 98 (F): HA 4.825 4.825 4.754 0.071 RESID 98 (F): C 175.879 175.879 174.708 1.171 RESID 98 (F): CA 56.573 56.573 56.880 -0.307 RESID 98 (F): CB 39.816 39.816 40.192 -0.376 RESID 98 (F): H 8.029 8.029 8.560 -0.531 RESID 99 (R): N 131.780 131.780 127.151 4.629 RESID 99 (R): HA 4.349 4.349 4.397 -0.048 RESID 99 (R): C 173.886 173.886 174.517 -0.631 RESID 99 (R): CA 55.670 55.670 55.696 -0.026 RESID 99 (R): CB 31.427 31.427 31.018 0.409 RESID 99 (R): H 8.293 8.293 7.723 0.570 RESID 100 (D): N 122.005 122.005 117.061 4.944 RESID 100 (D): HA 4.140 4.140 4.092 0.048 RESID 100 (D): C 174.790 174.790 175.351 -0.561 RESID 100 (D): CA 54.491 54.491 55.303 -0.812 RESID 100 (D): CB 39.085 39.085 40.678 -1.593 RESID 100 (D): H 8.079 8.079 8.222 -0.143 RESID 101 (G): N 104.639 104.639 104.097 0.542 RESID 101 (G): C 172.482 172.482 172.376 0.106 RESID 101 (G): CA 43.322 43.322 43.808 -0.486 RESID 101 (G): H 5.574 5.574 6.828 -1.254 RESID 102 (L): N 120.747 120.747 121.669 -0.922 RESID 102 (L): HA 4.612 4.612 4.407 0.205 RESID 102 (L): C 177.127 177.127 176.571 0.556 RESID 102 (L): CA 55.166 55.166 55.186 -0.020 RESID 102 (L): CB 41.706 41.706 41.245 0.462 RESID 102 (L): H 8.180 8.180 8.617 -0.437 RESID 103 (Q): N 122.509 122.509 122.037 0.472 RESID 103 (Q): HA 4.365 4.365 4.660 -0.295 RESID 103 (Q): C 173.389 173.389 173.898 -0.509 RESID 103 (Q): CA 54.601 54.601 53.898 0.703 RESID 103 (Q): CB 33.163 33.163 31.721 1.442 RESID 103 (Q): H 8.769 8.769 8.107 0.662 RESID 104 (W): N 123.852 123.852 123.960 -0.108 RESID 104 (W): HA 5.022 5.022 5.352 -0.330 RESID 104 (W): C 176.621 176.621 176.461 0.160 RESID 104 (W): CA 55.603 55.603 56.395 -0.792 RESID 104 (W): CB 29.791 29.791 30.648 -0.857 RESID 104 (W): H 8.424 8.424 8.620 -0.196 RESID 105 (V): N 128.055 128.055 124.390 3.665 RESID 105 (V): HA 4.619 4.619 4.620 -0.001 RESID 105 (V): C 173.117 173.117 174.426 -1.309 RESID 105 (V): CA 59.144 59.144 58.672 0.471 RESID 105 (V): CB 36.577 36.577 35.375 1.202 RESID 105 (V): H 9.514 9.514 9.220 0.293 RESID 106 (P): HA 4.073 4.073 4.647 -0.574 RESID 106 (P): C 177.975 177.975 177.835 0.140 RESID 106 (P): CA 63.186 63.186 62.650 0.536 RESID 106 (P): CB 32.288 32.288 32.156 0.132 RESID 107 (A): N 126.217 126.217 127.067 -0.850 RESID 107 (A): HA 3.912 3.912 3.994 -0.082 RESID 107 (A): C 178.663 178.663 179.425 -0.762 RESID 107 (A): CA 55.744 55.744 54.953 0.791 RESID 107 (A): CB 19.902 19.902 18.569 1.333 RESID 107 (A): H 8.580 8.580 8.502 0.078 RESID 108 (A): N 114.533 114.533 119.981 -5.448 RESID 108 (A): HA 3.943 3.943 4.107 -0.164 RESID 108 (A): C 178.282 178.282 178.733 -0.451 RESID 108 (A): CA 54.047 54.047 54.160 -0.113 RESID 108 (A): CB 19.190 19.190 18.978 0.212 RESID 108 (A): H 8.445 8.445 8.066 0.379 RESID 109 (E): N 115.391 115.391 115.558 -0.167 RESID 109 (E): HA 4.238 4.238 4.538 -0.300 RESID 109 (E): C 176.332 176.332 175.598 0.734 RESID 109 (E): CA 55.541 55.541 55.691 -0.150 RESID 109 (E): CB 30.400 30.400 30.894 -0.494 RESID 109 (E): H 8.442 8.442 8.142 0.300 RESID 110 (V): N 123.841 123.841 120.376 3.465 RESID 110 (V): HA 3.702 3.702 4.213 -0.511 RESID 110 (V): C 174.370 174.370 176.099 -1.729 RESID 110 (V): CA 63.731 63.731 63.170 0.561 RESID 110 (V): CB 31.337 31.337 32.048 -0.711 RESID 110 (V): H 7.415 7.415 7.189 0.226 RESID 111 (K): N 127.429 127.429 125.673 1.756 RESID 111 (K): HA 4.859 4.859 4.841 0.018 RESID 111 (K): C 173.545 173.545 174.059 -0.514 RESID 111 (K): CA 52.966 52.966 52.559 0.407 RESID 111 (K): CB 33.950 33.950 32.642 1.308 RESID 111 (K): H 9.357 9.357 9.344 0.013 RESID 112 (P): HA 3.947 3.947 4.331 -0.384 RESID 112 (P): C 177.352 177.352 177.573 -0.221 RESID 112 (P): CA 63.794 63.794 64.288 -0.494 RESID 112 (P): CB 30.987 30.987 31.128 -0.141 RESID 113 (G): N 114.201 114.201 114.471 -0.270 RESID 113 (G): C 175.631 175.631 174.783 0.848 RESID 113 (G): CA 45.040 45.040 44.690 0.350 RESID 113 (G): H 8.959 8.959 8.191 0.768 RESID 114 (D): N 120.196 120.196 121.920 -1.724 RESID 114 (D): HA 4.793 4.793 4.613 0.180 RESID 114 (D): C 174.294 174.294 175.791 -1.497 RESID 114 (D): CA 55.690 55.690 55.398 0.292 RESID 114 (D): CB 42.859 42.859 41.773 1.086 RESID 114 (D): H 7.969 7.969 7.764 0.205 RESID 115 (V): N 118.255 118.255 121.606 -3.351 RESID 115 (V): HA 4.633 4.633 4.720 -0.087 RESID 115 (V): C 174.847 174.847 175.937 -1.090 RESID 115 (V): CA 61.329 61.329 62.022 -0.693 RESID 115 (V): CB 34.050 34.050 32.621 1.429 RESID 115 (V): H 9.226 9.226 8.615 0.611 RESID 116 (V): N 126.711 126.711 128.191 -1.480 RESID 116 (V): HA 4.610 4.610 4.662 -0.052 RESID 116 (V): C 175.688 175.688 175.788 -0.100 RESID 116 (V): CA 60.962 60.962 60.615 0.347 RESID 116 (V): CB 33.333 33.333 32.694 0.639 RESID 116 (V): H 8.953 8.953 9.282 -0.329 RESID 117 (V): N 127.277 127.277 124.888 2.389 RESID 117 (V): HA 4.421 4.421 4.067 0.354 RESID 117 (V): C 175.254 175.254 174.841 0.413 RESID 117 (V): CA 62.522 62.522 62.266 0.256 RESID 117 (V): CB 32.997 32.997 31.904 1.093 RESID 117 (V): H 8.095 8.095 8.681 -0.586 RESID 118 (G): N 114.178 114.178 114.307 -0.129 RESID 118 (G): C 172.131 172.131 171.843 0.288 RESID 118 (G): CA 43.859 43.859 44.970 -1.111 RESID 118 (G): H 8.672 8.672 8.378 0.294 RESID 119 (V): N 115.050 115.050 119.666 -4.616 RESID 119 (V): HA 4.710 4.710 4.486 0.224 RESID 119 (V): C 176.094 176.094 174.223 1.871 RESID 119 (V): CA 59.556 59.556 59.056 0.500 RESID 119 (V): CB 33.825 33.825 35.303 -1.478 RESID 119 (V): H 8.878 8.878 8.326 0.552 RESID 120 (R): N 122.088 122.088 123.517 -1.429 RESID 120 (R): HA 4.083 4.083 4.205 -0.122 RESID 120 (R): CA 57.109 57.109 56.860 0.249 RESID 120 (R): CB 30.333 30.333 29.980 0.353 RESID 120 (R): H 8.074 8.074 8.567 -0.493 RESID 122 (E): HA 3.847 3.847 4.018 -0.171 RESID 122 (E): C 177.588 177.588 178.556 -0.968 RESID 122 (E): CA 58.484 58.484 59.097 -0.613 RESID 122 (E): CB 29.328 29.328 28.697 0.631 RESID 123 (V): N 117.684 117.684 119.331 -1.647 RESID 123 (V): HA 3.552 3.552 4.088 -0.536 RESID 123 (V): C 176.621 176.621 176.494 0.127 RESID 123 (V): CA 64.512 64.512 63.739 0.773 RESID 123 (V): CB 31.373 31.373 31.237 0.136 RESID 123 (V): H 7.478 7.478 7.691 -0.213 RESID 124 (L): HA 3.541 3.541 4.119 -0.578 RESID 124 (L): CA 56.172 56.172 56.777 -0.605 RESID 124 (L): CB 41.018 41.018 42.156 -1.137 RESID 125 (R): N 115.731 115.731 117.154 -1.423 RESID 125 (R): HA 4.079 4.079 4.174 -0.095 RESID 125 (R): CA 56.395 56.395 57.877 -1.482 RESID 125 (R): CB 30.616 30.616 31.575 -0.959 RESID 125 (R): H 7.309 7.309 8.308 -0.999 RESID 128 (I): HA 4.259 4.259 3.931 0.328 RESID 128 (I): C 175.364 175.364 175.818 -0.454 RESID 128 (I): CA 60.258 60.258 61.158 -0.900 RESID 128 (I): CB 39.468 39.468 36.833 2.635 RESID 129 (I): N 124.348 124.348 127.696 -3.348 RESID 129 (I): HA 4.134 4.134 3.987 0.147 RESID 129 (I): C 175.405 175.405 175.646 -0.241 RESID 129 (I): CA 61.037 61.037 62.339 -1.302 RESID 129 (I): CB 38.665 38.665 38.414 0.251 RESID 129 (I): H 8.144 8.144 8.153 -0.009 RESID 130 (S): N 119.415 119.415 123.471 -4.056 RESID 130 (S): HA 4.556 4.556 4.577 -0.021 RESID 130 (S): C 173.783 173.783 173.449 0.334 RESID 130 (S): CA 57.557 57.557 57.249 0.308 RESID 130 (S): CB 64.702 64.702 64.324 0.378 RESID 130 (S): H 8.042 8.042 8.205 -0.163 RESID 131 (K): N 122.113 122.113 125.218 -3.105 RESID 131 (K): HA 4.251 4.251 4.521 -0.270 RESID 131 (K): CA 57.112 57.112 55.746 1.366 RESID 131 (K): CB 33.030 33.030 32.924 0.106 RESID 131 (K): H 8.188 8.188 8.449 -0.261 RESID 132 (G): N 110.137 110.137 108.047 2.090 RESID 132 (G): C 173.028 173.028 173.958 -0.930 RESID 132 (G): CA 45.721 45.721 45.281 0.440 RESID 132 (G): H 8.434 8.434 8.679 -0.245 RESID 133 (E): N 121.480 121.480 119.291 2.189 RESID 133 (E): HA 4.260 4.260 4.607 -0.347 RESID 133 (E): C 175.341 175.341 175.064 0.277 RESID 133 (E): CA 55.948 55.948 55.270 0.678 RESID 133 (E): CB 30.426 30.426 32.267 -1.841 RESID 133 (E): H 7.586 7.586 8.096 -0.510 RESID 134 (L): HA 4.506 4.506 4.740 -0.234 RESID 134 (L): C 175.688 175.688 174.660 1.028 RESID 134 (L): CA 54.483 54.483 53.431 1.052 RESID 134 (L): CB 42.588 42.588 45.565 -2.977 RESID 135 (E): N 122.400 122.400 119.940 2.460 RESID 135 (E): HA 4.086 4.086 4.267 -0.181 RESID 135 (E): C 173.258 173.258 174.811 -1.553 RESID 135 (E): CA 54.246 54.246 54.370 -0.124 RESID 135 (E): CB 33.148 33.148 33.032 0.116 RESID 135 (E): H 8.459 8.459 8.674 -0.215 RESID 136 (F): N 123.681 123.681 122.640 1.041 RESID 136 (F): HA 4.888 4.888 5.504 -0.616 RESID 136 (F): C 175.369 175.369 175.498 -0.129 RESID 136 (F): CA 55.810 55.810 55.400 0.410 RESID 136 (F): CB 39.621 39.621 39.837 -0.216 RESID 136 (F): H 8.176 8.176 7.621 0.555 RESID 137 (H): N 124.198 124.198 120.232 3.966 RESID 137 (H): HA 4.656 4.656 4.938 -0.282 RESID 137 (H): C 174.401 174.401 173.872 0.529 RESID 137 (H): CA 54.621 54.621 55.074 -0.453 RESID 137 (H): CB 34.658 34.658 33.401 1.257 RESID 137 (H): H 9.385 9.385 9.181 0.204 RESID 138 (E): N 125.695 125.695 124.762 0.933 RESID 138 (E): HA 4.596 4.596 4.870 -0.274 RESID 138 (E): C 176.395 176.395 176.016 0.379 RESID 138 (E): CA 56.986 56.986 55.599 1.387 RESID 138 (E): CB 31.092 31.092 30.967 0.125 RESID 138 (E): H 8.687 8.687 8.913 -0.226 RESID 139 (V): N 125.638 125.638 127.392 -1.754 RESID 139 (V): HA 4.041 4.041 4.081 -0.040 RESID 139 (V): C 176.776 176.776 175.719 1.057 RESID 139 (V): CA 63.541 63.541 63.860 -0.319 RESID 139 (V): CB 31.861 31.861 30.705 1.156 RESID 139 (V): H 9.167 9.167 8.756 0.411 RESID 140 (S): N 127.375 127.375 123.583 3.792 RESID 140 (S): HA 4.505 4.505 4.356 0.149 RESID 140 (S): C 174.469 174.469 174.624 -0.155 RESID 140 (S): CA 59.725 59.725 59.794 -0.069 RESID 140 (S): CB 64.262 64.262 63.624 0.638 RESID 140 (S): H 9.574 9.574 9.092 0.482 RESID 141 (S): N 112.596 112.596 114.120 -1.524 RESID 141 (S): HA 4.499 4.499 4.741 -0.242 RESID 141 (S): C 171.496 171.496 172.097 -0.601 RESID 141 (S): CA 58.020 58.020 58.218 -0.197 RESID 141 (S): CB 64.809 64.809 66.142 -1.333 RESID 141 (S): H 7.633 7.633 7.619 0.014 RESID 142 (V): N 120.003 120.003 118.791 1.212 RESID 142 (V): HA 5.085 5.085 5.386 -0.301 RESID 142 (V): C 174.988 174.988 174.749 0.239 RESID 142 (V): CA 61.126 61.126 59.695 1.431 RESID 142 (V): CB 35.465 35.465 35.705 -0.240 RESID 142 (V): H 8.332 8.332 8.398 -0.066 RESID 143 (R): N 122.539 122.539 122.430 0.109 RESID 143 (R): HA 4.728 4.728 4.755 -0.027 RESID 143 (R): C 173.524 173.524 174.151 -0.627 RESID 143 (R): CA 54.768 54.768 54.657 0.111 RESID 143 (R): CB 33.835 33.835 33.385 0.450 RESID 143 (R): H 8.437 8.437 8.507 -0.070 RESID 144 (I): N 122.940 122.940 122.974 -0.034 RESID 144 (I): HA 4.741 4.741 4.801 -0.060 RESID 144 (I): C 176.564 176.564 176.478 0.086 RESID 144 (I): CA 60.667 60.667 61.586 -0.919 RESID 144 (I): CB 38.329 38.329 38.951 -0.622 RESID 144 (I): H 8.398 8.398 8.496 -0.098 RESID 145 (I): N 122.362 122.362 121.575 0.787 RESID 145 (I): HA 4.671 4.671 4.745 -0.074 RESID 145 (I): C 175.094 175.094 174.356 0.738 RESID 145 (I): CA 59.016 59.016 59.219 -0.204 RESID 145 (I): CB 41.387 41.387 41.995 -0.608 RESID 145 (I): H 9.176 9.176 8.995 0.181 RESID 146 (D): N 122.990 122.990 124.742 -1.752 RESID 146 (D): HA 4.560 4.560 5.148 -0.588 RESID 146 (D): C 175.190 175.190 175.565 -0.375 RESID 146 (D): CA 55.437 55.437 54.940 0.497 RESID 146 (D): CB 41.088 41.088 41.023 0.065 RESID 146 (D): H 8.390 8.390 8.622 -0.232 RESID 147 (Y): N 125.108 125.108 125.321 -0.213 RESID 147 (Y): HA 4.520 4.520 4.439 0.081 RESID 147 (Y): C 174.060 174.060 175.824 -1.764 RESID 147 (Y): CA 59.911 59.911 59.240 0.671 RESID 147 (Y): CB 42.677 42.677 39.247 3.430 RESID 147 (Y): H 8.396 8.396 8.155 0.241 RESID 148 (N): N 118.814 118.814 118.692 0.122 RESID 148 (N): HA 4.491 4.491 4.365 0.126 RESID 148 (N): C 173.649 173.649 173.439 0.210 RESID 148 (N): CA 53.953 53.953 54.482 -0.529 RESID 148 (N): CB 37.436 37.436 37.401 0.035 RESID 148 (N): H 8.863 8.863 8.231 0.632 RESID 149 (N): N 116.893 116.893 115.605 1.288 RESID 149 (N): HA 4.122 4.122 4.724 -0.602 RESID 149 (N): C 173.934 173.934 173.273 0.661 RESID 149 (N): CA 51.636 51.636 51.963 -0.327 RESID 149 (N): CB 40.339 40.339 41.091 -0.752 RESID 149 (N): H 7.585 7.585 8.067 -0.482 RESID 150 (W): N 120.709 120.709 120.090 0.619 RESID 150 (W): HA 4.678 4.678 5.060 -0.382 RESID 150 (W): C 177.334 177.334 176.424 0.910 RESID 150 (W): CA 57.233 57.233 57.426 -0.193 RESID 150 (W): CB 31.258 31.258 29.879 1.379 RESID 150 (W): H 9.263 9.263 8.352 0.911 RESID 151 (V): N 123.128 123.128 116.124 7.004 RESID 151 (V): HA 4.979 4.979 4.506 0.473 RESID 151 (V): C 174.470 174.470 174.239 0.231 RESID 151 (V): CA 59.841 59.841 59.703 0.138 RESID 151 (V): CB 33.993 33.993 34.223 -0.230 RESID 151 (V): H 9.823 9.823 9.129 0.694 RESID 152 (Y): N 116.381 116.381 120.172 -3.791 RESID 152 (Y): HA 5.641 5.641 5.615 0.026 RESID 152 (Y): C 175.174 175.174 174.524 0.650 RESID 152 (Y): CA 56.937 56.937 55.046 1.891 RESID 152 (Y): CB 46.572 46.572 41.633 4.939 RESID 152 (Y): H 8.845 8.845 8.752 0.093 RESID 153 (D): N 115.132 115.132 118.203 -3.071 RESID 153 (D): HA 4.942 4.942 4.977 -0.035 RESID 153 (D): CA 53.483 53.483 52.907 0.576 RESID 153 (D): CB 45.493 45.493 45.328 0.165 RESID 153 (D): H 9.159 9.159 9.054 0.105 RESID 154 (L): N 125.403 125.403 123.604 1.799 RESID 154 (L): HA 4.769 4.769 4.653 0.116 RESID 154 (L): C 174.350 174.350 175.247 -0.897 RESID 154 (L): CA 53.766 53.766 54.160 -0.394 RESID 154 (L): CB 44.007 44.007 44.758 -0.751 RESID 154 (L): H 7.726 7.726 8.776 -1.050 RESID 155 (V): N 123.814 123.814 127.131 -3.317 RESID 155 (V): HA 3.325 3.325 4.188 -0.863 RESID 155 (V): C 171.326 171.326 174.318 -2.992 RESID 155 (V): CA 65.594 65.594 61.691 3.902 RESID 155 (V): CB 31.323 31.323 31.802 -0.479 RESID 155 (V): H 7.987 7.987 8.941 -0.954 RESID 156 (I): N 129.817 129.817 128.172 1.645 RESID 156 (I): HA 4.590 4.590 4.680 -0.090 RESID 156 (I): CA 56.221 56.221 56.988 -0.767 RESID 156 (I): CB 37.152 37.152 37.939 -0.787 RESID 156 (I): H 8.405 8.405 8.726 -0.321 RESID 157 (P): HA 3.960 3.960 4.572 -0.612 RESID 157 (P): C 177.753 177.753 177.678 0.075 RESID 157 (P): CA 64.867 64.867 64.380 0.487 RESID 157 (P): CB 32.242 32.242 31.797 0.446 RESID 158 (E): N 114.041 114.041 118.960 -4.919 RESID 158 (E): HA 3.798 3.798 4.116 -0.318 RESID 158 (E): C 177.331 177.331 177.144 0.187 RESID 158 (E): CA 60.352 60.352 58.860 1.492 RESID 158 (E): CB 29.790 29.790 30.094 -0.304 RESID 158 (E): H 8.514 8.514 8.672 -0.158 RESID 159 (T): HA 4.293 4.293 4.330 -0.037 RESID 159 (T): CA 61.164 61.164 61.894 -0.730 RESID 159 (T): CB 69.357 69.357 70.948 -1.591 RESID 160 (H): HA 4.558 4.558 4.211 0.347 RESID 160 (H): CA 56.471 56.471 57.571 -1.100 RESID 160 (H): CB 26.949 26.949 26.774 0.175 RESID 161 (N): N 112.009 112.009 113.476 -1.467 RESID 161 (N): HA 5.495 5.495 5.237 0.258 RESID 161 (N): C 172.784 172.784 173.146 -0.362 RESID 161 (N): CA 53.627 53.627 52.715 0.912 RESID 161 (N): CB 43.014 43.014 42.761 0.253 RESID 161 (N): H 7.409 7.409 7.654 -0.245 RESID 162 (F): N 117.936 117.936 115.401 2.535 RESID 162 (F): HA 5.669 5.669 5.521 0.148 RESID 162 (F): C 172.062 172.062 173.061 -0.999 RESID 162 (F): CA 55.767 55.767 56.515 -0.748 RESID 162 (F): CB 42.015 42.015 41.609 0.406 RESID 162 (F): H 9.122 9.122 8.986 0.136 RESID 163 (I): N 118.944 118.944 119.423 -0.479 RESID 163 (I): HA 4.525 4.525 4.825 -0.300 RESID 163 (I): C 175.944 175.944 175.094 0.850 RESID 163 (I): CA 60.419 60.419 59.808 0.611 RESID 163 (I): CB 39.099 39.099 42.321 -3.222 RESID 163 (I): H 8.138 8.138 8.522 -0.384 RESID 164 (A): N 130.875 130.875 127.528 3.347 RESID 164 (A): HA 4.626 4.626 5.043 -0.417 RESID 164 (A): C 176.524 176.524 175.997 0.527 RESID 164 (A): CA 50.869 50.869 49.111 1.758 RESID 164 (A): CB 18.245 18.245 19.193 -0.948 RESID 164 (A): H 8.855 8.855 8.963 -0.108 RESID 165 (P): HA 4.055 4.055 4.176 -0.121 RESID 165 (P): C 175.696 175.696 176.390 -0.694 RESID 165 (P): CA 65.412 65.412 64.579 0.833 RESID 165 (P): CB 31.471 31.471 31.676 -0.205 RESID 166 (N): N 110.242 110.242 115.506 -5.264 RESID 166 (N): HA 4.406 4.406 4.544 -0.138 RESID 166 (N): C 175.829 175.829 176.073 -0.244 RESID 166 (N): CA 51.700 51.700 53.691 -1.991 RESID 166 (N): CB 36.810 36.810 38.009 -1.199 RESID 166 (N): H 7.110 7.110 8.140 -1.030 RESID 167 (G): N 107.896 107.896 107.600 0.296 RESID 167 (G): C 174.016 174.016 173.638 0.378 RESID 167 (G): CA 44.914 44.914 45.282 -0.368 RESID 167 (G): H 8.382 8.382 7.930 0.452 RESID 168 (L): N 118.313 118.313 120.483 -2.170 RESID 168 (L): HA 4.056 4.056 4.121 -0.065 RESID 168 (L): C 175.183 175.183 176.098 -0.915 RESID 168 (L): CA 55.870 55.870 54.092 1.778 RESID 168 (L): CB 40.912 40.912 42.442 -1.530 RESID 168 (L): H 7.253 7.253 7.403 -0.150 RESID 169 (V): HA 4.140 4.140 4.402 -0.262 RESID 169 (V): C 175.014 175.014 174.785 0.229 RESID 169 (V): CA 62.028 62.028 61.864 0.164 RESID 169 (V): CB 31.514 31.514 33.224 -1.710 RESID 170 (L): N 130.247 130.247 127.186 3.061 RESID 170 (L): HA 4.730 4.730 4.782 -0.052 RESID 170 (L): CA 53.221 53.221 52.790 0.431 RESID 170 (L): CB 41.853 41.853 44.965 -3.112 RESID 170 (L): H 8.994 8.994 8.760 0.234 RESID 171 (H): HA 4.565 4.565 4.775 -0.210 RESID 171 (H): CA 55.528 55.528 55.431 0.097 RESID 172 (N): N 125.325 125.325 122.236 3.089 RESID 172 (N): HA 4.714 4.714 4.941 -0.227 RESID 172 (N): CA 55.849 55.849 53.064 2.785 RESID 172 (N): H 7.857 7.857 8.471 -0.614 N HA C CA CB H RESID 3 (A): -4.044 -0.120 0.485 1.281 1.951 -0.445 RESID 4 (R): -4.876 -0.117 -5.476 -1.181 1.759 -0.564 RESID 5 (D): -3.111 -0.001 -0.454 -3.333 -1.132 -0.100 RESID 6 (T): 1.257 -0.405 -0.552 0.603 0.377 0.098 RESID 7 (E): 1.212 -0.489 -0.306 0.514 0.041 -0.474 RESID 8 (V): -5.139 -0.085 0.014 -0.390 -1.590 0.149 RESID 9 (Y): -7.137 0.152 0.743 0.505 1.185 -1.917 RESID 10 (Y): 0.193 -0.018 -1.205 0.221 -1.340 -0.757 RESID 11 (E): -1.535 0.093 0.811 -1.357 -0.409 0.408 RESID 12 (N): 3.055 -0.357 4.433 1.200 0.482 -0.251 RESID 13 (D): -8.943 -0.281 ----- -1.536 0.231 -0.110 RESID 14 (T): ----- 0.547 0.397 -2.637 2.397 ----- RESID 15 (V): 3.471 -0.133 0.644 0.733 -1.284 1.443 RESID 16 (P): ----- -0.607 0.069 0.037 0.262 ----- RESID 17 (H): -1.658 -0.539 -1.351 -0.348 -2.850 -0.525 RESID 18 (M): -3.694 0.038 0.309 -0.219 0.589 -0.755 RESID 19 (E): -3.486 -0.147 0.206 -0.304 -1.808 -0.656 RESID 20 (S): 1.634 -0.188 0.284 -1.050 0.385 -0.247 RESID 21 (I): -4.755 0.125 -1.171 -2.753 -0.331 -0.273 RESID 22 (E): 1.455 -0.325 -0.774 -0.554 0.783 -1.029 RESID 23 (E): 3.637 -0.173 -0.292 0.419 -0.523 -0.370 RESID 24 (M): 3.247 -0.436 -0.053 2.330 0.355 0.155 RESID 25 (Y): -1.831 -0.276 -0.824 1.759 1.653 0.128 RESID 26 (S): -0.473 -0.071 0.627 0.078 0.449 0.110 RESID 27 (K): -0.931 -0.101 0.384 0.099 0.133 0.498 RESID 28 (Y): -0.459 -0.298 0.058 2.453 -0.308 0.272 RESID 29 (A): 5.526 -0.270 2.266 0.355 -0.492 0.633 RESID 30 (S): -1.451 -0.348 -0.582 0.098 -0.491 -0.737 RESID 31 (M): -1.472 -0.169 -0.662 -0.210 1.397 -0.827 RESID 32 (N): -0.104 -0.060 0.105 0.261 0.449 0.481 RESID 33 (G): 0.790 ----- -2.947 -0.514 ----- 0.039 RESID 34 (E): -6.838 -0.151 -0.197 -1.517 2.433 -0.933 RESID 35 (L): 2.089 0.235 0.296 -0.221 -1.250 0.212 RESID 36 (P): ----- 1.007 0.914 1.027 -0.742 ----- RESID 37 (F): 6.390 -0.302 -1.273 1.187 0.399 0.351 RESID 38 (D): 7.535 -0.557 -1.016 0.007 -1.713 0.459 RESID 39 (N): 5.501 -0.005 -0.224 -0.054 -1.181 -0.899 RESID 40 (G): 4.576 ----- 0.904 -0.004 ----- 0.659 RESID 41 (Y): 5.718 -0.151 -0.992 -0.124 0.713 0.999 RESID 42 (A): -0.580 0.429 1.168 0.002 1.378 0.182 RESID 43 (V): -0.229 0.054 0.180 -0.464 0.503 0.240 RESID 44 (P): ----- -0.218 -0.797 -0.266 0.327 ----- RESID 45 (L): -6.102 -0.392 -0.853 -0.673 0.674 -0.897 RESID 46 (D): -1.369 -0.010 -0.485 -0.062 -0.044 -0.422 RESID 47 (N): 0.803 -0.095 -0.762 0.032 -0.263 -0.523 RESID 48 (V): 1.634 -0.311 -0.342 0.258 0.070 0.291 RESID 49 (F): 0.618 -0.196 0.022 0.051 -0.513 -0.110 RESID 50 (V): -0.590 0.157 1.331 -0.916 -0.786 -0.178 RESID 51 (Y): -0.840 -0.250 -0.742 -0.178 0.023 0.244 RESID 52 (T): 1.362 -0.143 -2.301 -0.753 -0.646 -0.122 RESID 53 (L): 1.976 -0.363 -0.157 -0.282 -0.133 0.198 RESID 54 (D): 2.057 -0.022 -0.224 -0.480 -1.446 0.284 RESID 55 (I): -0.052 -0.489 0.192 3.230 0.406 -0.352 RESID 56 (A): 0.793 -0.124 -0.423 0.413 -0.858 0.305 RESID 57 (S): -1.086 -0.141 0.923 -0.115 0.074 -1.248 RESID 58 (G): 2.323 ----- -0.630 0.292 ----- 0.678 RESID 59 (E): 0.242 -0.110 -0.382 0.916 0.614 -0.218 RESID 60 (I): -2.102 0.423 0.058 -1.371 0.489 -0.340 RESID 61 (K): -2.802 -0.118 -0.143 -0.211 0.306 -0.479 RESID 62 (K): -0.359 0.458 0.444 -0.249 0.659 -0.094 RESID 63 (T): 1.576 0.045 -0.793 0.516 -0.874 0.141 RESID 64 (R): -0.653 -0.347 1.851 0.550 0.239 -0.806 RESID 65 (A): 1.531 -0.049 0.579 0.084 -0.702 -0.074 RESID 66 (S): -2.698 0.111 0.968 0.077 0.639 0.402 RESID 67 (Y): 1.872 -0.107 -0.899 0.994 1.094 0.005 RESID 68 (I): 0.014 0.571 -1.260 -0.781 1.403 -0.008 RESID 69 (Y): 2.317 0.453 0.600 -0.925 0.546 0.053 RESID 70 (R): 0.021 -0.434 -1.346 0.006 -0.616 0.020 RESID 71 (E): -2.279 -0.453 -0.656 -0.030 -0.782 -0.774 RESID 72 (K): 3.989 -0.078 0.764 1.523 -0.803 0.311 RESID 73 (V): -0.546 -0.049 -0.248 -0.149 0.340 -0.059 RESID 74 (E): -2.078 -0.102 1.125 2.045 0.818 -0.519 RESID 75 (K): -0.857 -0.010 0.024 0.133 0.709 0.359 RESID 76 (L): -7.062 -0.157 0.104 -0.697 -1.804 -0.727 RESID 77 (I): -1.679 -0.242 0.166 -0.854 -1.681 0.176 RESID 78 (E): -2.026 -0.128 -0.174 -0.314 0.354 0.579 RESID 79 (I): 3.152 -0.264 -0.042 0.478 0.182 0.383 RESID 80 (K): -0.029 -0.498 0.383 0.728 -1.626 -0.356 RESID 81 (L): -0.516 0.218 2.474 0.148 -1.499 -0.593 RESID 82 (S): 2.843 -0.181 -0.764 0.738 -0.262 0.738 RESID 83 (S): -0.945 -0.229 -0.102 -0.999 -0.065 -0.569 RESID 84 (G): -0.745 ----- -0.110 -0.713 ----- 0.110 RESID 85 (Y): -1.608 0.124 -0.045 -1.220 -0.630 -0.697 RESID 86 (S): -0.806 -0.006 0.022 0.243 -0.209 0.652 RESID 87 (L): 0.311 -0.198 -2.564 0.231 -0.847 -0.219 RESID 88 (K): -0.620 0.209 -0.120 0.227 0.265 0.015 RESID 89 (V): -7.106 0.360 -0.143 -1.212 1.830 -0.250 RESID 90 (T): -3.073 -0.289 -1.306 0.492 -0.330 0.051 RESID 91 (P): ----- -0.125 -2.089 0.974 0.513 ----- RESID 92 (S): -6.181 -0.017 -0.764 -1.558 0.563 -0.523 RESID 93 (H): 4.560 -0.402 0.584 0.757 2.469 0.276 RESID 94 (P): ----- -0.233 0.085 -0.738 0.747 ----- RESID 95 (V): 5.558 -0.157 -1.616 1.565 -0.311 0.835 RESID 96 (L): 1.786 -0.237 -1.405 0.894 -1.611 -0.116 RESID 97 (L): 1.222 0.372 1.124 -1.051 0.607 -0.247 RESID 98 (F): -4.910 0.071 1.171 -0.307 -0.376 -0.531 RESID 99 (R): 4.629 -0.048 -0.631 -0.026 0.409 0.570 RESID 100 (D): 4.944 0.048 -0.561 -0.812 -1.593 -0.143 RESID 101 (G): 0.542 ----- 0.106 -0.486 ----- -1.254 RESID 102 (L): -0.922 0.205 0.556 -0.020 0.462 -0.437 RESID 103 (Q): 0.472 -0.295 -0.509 0.703 1.442 0.662 RESID 104 (W): -0.108 -0.330 0.160 -0.792 -0.857 -0.196 RESID 105 (V): 3.665 -0.001 -1.309 0.471 1.202 0.293 RESID 106 (P): ----- -0.574 0.140 0.536 0.132 ----- RESID 107 (A): -0.850 -0.082 -0.762 0.791 1.333 0.078 RESID 108 (A): -5.448 -0.164 -0.451 -0.113 0.212 0.379 RESID 109 (E): -0.167 -0.300 0.734 -0.150 -0.494 0.300 RESID 110 (V): 3.465 -0.511 -1.729 0.561 -0.711 0.226 RESID 111 (K): 1.756 0.018 -0.514 0.407 1.308 0.013 RESID 112 (P): ----- -0.384 -0.221 -0.494 -0.141 ----- RESID 113 (G): -0.270 ----- 0.848 0.350 ----- 0.768 RESID 114 (D): -1.724 0.180 -1.497 0.292 1.086 0.205 RESID 115 (V): -3.351 -0.087 -1.090 -0.693 1.429 0.611 RESID 116 (V): -1.480 -0.052 -0.100 0.347 0.639 -0.329 RESID 117 (V): 2.389 0.354 0.413 0.256 1.093 -0.586 RESID 118 (G): -0.129 ----- 0.288 -1.111 ----- 0.294 RESID 119 (V): -4.616 0.224 1.871 0.500 -1.478 0.552 RESID 120 (R): -1.429 -0.122 ----- 0.249 0.353 -0.493 RESID 122 (E): ----- -0.171 -0.968 -0.613 0.631 ----- RESID 123 (V): -1.647 -0.536 0.127 0.773 0.136 -0.213 RESID 124 (L): ----- -0.578 ----- -0.605 -1.137 ----- RESID 125 (R): -1.423 -0.095 ----- -1.482 -0.959 -0.999 RESID 128 (I): ----- 0.328 -0.454 -0.900 2.635 ----- RESID 129 (I): -3.348 0.147 -0.241 -1.302 0.251 -0.009 RESID 130 (S): -4.056 -0.021 0.334 0.308 0.378 -0.163 RESID 131 (K): -3.105 -0.270 ----- 1.366 0.106 -0.261 RESID 132 (G): 2.090 ----- -0.930 0.440 ----- -0.245 RESID 133 (E): 2.189 -0.347 0.277 0.678 -1.841 -0.510 RESID 134 (L): ----- -0.234 1.028 1.052 -2.977 ----- RESID 135 (E): 2.460 -0.181 -1.553 -0.124 0.116 -0.215 RESID 136 (F): 1.041 -0.616 -0.129 0.410 -0.216 0.555 RESID 137 (H): 3.966 -0.282 0.529 -0.453 1.257 0.204 RESID 138 (E): 0.933 -0.274 0.379 1.387 0.125 -0.226 RESID 139 (V): -1.754 -0.040 1.057 -0.319 1.156 0.411 RESID 140 (S): 3.792 0.149 -0.155 -0.069 0.638 0.482 RESID 141 (S): -1.524 -0.242 -0.601 -0.197 -1.333 0.014 RESID 142 (V): 1.212 -0.301 0.239 1.431 -0.240 -0.066 RESID 143 (R): 0.109 -0.027 -0.627 0.111 0.450 -0.070 RESID 144 (I): -0.034 -0.060 0.086 -0.919 -0.622 -0.098 RESID 145 (I): 0.787 -0.074 0.738 -0.204 -0.608 0.181 RESID 146 (D): -1.752 -0.588 -0.375 0.497 0.065 -0.232 RESID 147 (Y): -0.213 0.081 -1.764 0.671 3.430 0.241 RESID 148 (N): 0.122 0.126 0.210 -0.529 0.035 0.632 RESID 149 (N): 1.288 -0.602 0.661 -0.327 -0.752 -0.482 RESID 150 (W): 0.619 -0.382 0.910 -0.193 1.379 0.911 RESID 151 (V): 7.004 0.473 0.231 0.138 -0.230 0.694 RESID 152 (Y): -3.791 0.026 0.650 1.891 4.939 0.093 RESID 153 (D): -3.071 -0.035 ----- 0.576 0.165 0.105 RESID 154 (L): 1.799 0.116 -0.897 -0.394 -0.751 -1.050 RESID 155 (V): -3.317 -0.863 -2.992 3.902 -0.479 -0.954 RESID 156 (I): 1.645 -0.090 ----- -0.767 -0.787 -0.321 RESID 157 (P): ----- -0.612 0.075 0.487 0.446 ----- RESID 158 (E): -4.919 -0.318 0.187 1.492 -0.304 -0.158 RESID 159 (T): ----- -0.037 ----- -0.730 -1.591 ----- RESID 160 (H): ----- 0.347 ----- -1.100 0.175 ----- RESID 161 (N): -1.467 0.258 -0.362 0.912 0.253 -0.245 RESID 162 (F): 2.535 0.148 -0.999 -0.748 0.406 0.136 RESID 163 (I): -0.479 -0.300 0.850 0.611 -3.222 -0.384 RESID 164 (A): 3.347 -0.417 0.527 1.758 -0.948 -0.108 RESID 165 (P): ----- -0.121 -0.694 0.833 -0.205 ----- RESID 166 (N): -5.264 -0.138 -0.244 -1.991 -1.199 -1.030 RESID 167 (G): 0.296 ----- 0.378 -0.368 ----- 0.452 RESID 168 (L): -2.170 -0.065 -0.915 1.778 -1.530 -0.150 RESID 169 (V): ----- -0.262 0.229 0.164 -1.710 ----- RESID 170 (L): 3.061 -0.052 ----- 0.431 -3.112 0.234 RESID 171 (H): ----- -0.210 ----- 0.097 ----- ----- RESID 172 (N): 3.089 -0.227 ----- 2.785 ----- -0.614 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 150 Average Difference: 0.146 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 177 Average Difference: 0.099 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 156 Average Difference: 0.139 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 168 Average Difference: -0.064 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 157 Average Difference: 0.005 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 150 Average Difference: 0.072 +/- 0.517 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.338 -0.535 RESID 2 (F): HA 5.594 5.594 5.184 0.410 RESID 2 (F): C 176.334 176.334 174.928 1.406 RESID 2 (F): CA 54.534 54.534 54.977 -0.443 RESID 2 (F): CB 42.569 42.569 42.454 0.115 RESID 2 (F): H 9.028 9.028 8.467 0.561 RESID 3 (A): N 117.936 117.936 122.609 -4.673 RESID 3 (A): HA 4.203 4.203 4.296 -0.093 RESID 3 (A): C 179.467 179.467 179.103 0.364 RESID 3 (A): CA 53.158 53.158 52.961 0.197 RESID 3 (A): CB 21.790 21.790 19.435 2.355 RESID 3 (A): H 8.153 8.153 8.674 -0.521 RESID 4 (R): N 117.304 117.304 123.429 -6.125 RESID 4 (R): HA 4.126 4.126 4.188 -0.062 RESID 4 (R): C 172.291 172.291 177.360 -5.069 RESID 4 (R): CA 58.125 58.125 58.774 -0.649 RESID 4 (R): CB 31.551 31.551 29.747 1.804 RESID 4 (R): H 8.087 8.087 9.223 -1.136 RESID 5 (D): N 114.648 114.648 116.812 -2.164 RESID 5 (D): HA 4.624 4.624 4.800 -0.176 RESID 5 (D): C 176.340 176.340 177.032 -0.692 RESID 5 (D): CA 52.670 52.670 54.058 -1.388 RESID 5 (D): CB 39.353 39.353 40.318 -0.965 RESID 5 (D): H 8.575 8.575 7.910 0.665 RESID 6 (T): N 119.375 119.375 117.103 2.272 RESID 6 (T): HA 3.892 3.892 4.363 -0.471 RESID 6 (T): C 173.480 173.480 173.984 -0.504 RESID 6 (T): CA 64.915 64.915 64.064 0.851 RESID 6 (T): CB 69.832 69.832 69.887 -0.055 RESID 6 (T): H 7.839 7.839 7.631 0.208 RESID 7 (E): N 129.415 129.415 123.748 5.667 RESID 7 (E): HA 4.365 4.365 4.950 -0.585 RESID 7 (E): C 175.101 175.101 175.140 -0.039 RESID 7 (E): CA 56.940 56.940 55.400 1.540 RESID 7 (E): CB 30.968 30.968 32.014 -1.046 RESID 7 (E): H 8.486 8.486 8.821 -0.335 RESID 8 (V): N 115.414 115.414 120.106 -4.692 RESID 8 (V): HA 4.591 4.591 4.548 0.043 RESID 8 (V): C 173.395 173.395 173.407 -0.012 RESID 8 (V): CA 60.165 60.165 61.201 -1.036 RESID 8 (V): CB 35.368 35.368 37.080 -1.712 RESID 8 (V): H 8.822 8.822 8.755 0.067 RESID 9 (Y): N 120.860 120.860 126.555 -5.695 RESID 9 (Y): HA 5.606 5.606 5.514 0.092 RESID 9 (Y): C 174.443 174.443 174.005 0.438 RESID 9 (Y): CA 56.104 56.104 56.032 0.072 RESID 9 (Y): CB 41.601 41.601 41.291 0.310 RESID 9 (Y): H 7.022 7.022 8.784 -1.762 RESID 10 (Y): N 123.826 123.826 122.870 0.956 RESID 10 (Y): HA 5.107 5.107 5.214 -0.107 RESID 10 (Y): C 171.645 171.645 172.677 -1.032 RESID 10 (Y): CA 55.883 55.883 55.668 0.215 RESID 10 (Y): CB 39.757 39.757 40.831 -1.073 RESID 10 (Y): H 8.238 8.238 8.623 -0.385 RESID 11 (E): N 117.049 117.049 118.663 -1.614 RESID 11 (E): HA 5.202 5.202 5.148 0.054 RESID 11 (E): C 175.621 175.621 175.083 0.538 RESID 11 (E): CA 53.583 53.583 54.866 -1.283 RESID 11 (E): CB 33.741 33.741 33.995 -0.254 RESID 11 (E): H 9.475 9.475 8.762 0.713 RESID 12 (N): N 124.309 124.309 120.666 3.643 RESID 12 (N): HA 5.083 5.083 5.381 -0.298 RESID 12 (N): C 178.865 178.865 174.212 4.653 RESID 12 (N): CA 54.681 54.681 53.374 1.307 RESID 12 (N): CB 42.562 42.562 42.218 0.344 RESID 12 (N): H 8.557 8.557 8.831 -0.274 RESID 13 (D): N 118.202 118.202 124.014 -5.812 RESID 13 (D): HA 4.196 4.196 4.442 -0.246 RESID 13 (D): CA 53.719 53.719 55.441 -1.722 RESID 13 (D): CB 40.520 40.520 40.164 0.356 RESID 13 (D): H 9.156 9.156 9.269 -0.113 RESID 14 (T): HA 4.447 4.447 3.901 0.546 RESID 14 (T): C 173.920 173.920 173.478 0.442 RESID 14 (T): CA 61.183 61.183 63.823 -2.640 RESID 14 (T): CB 70.379 70.379 67.851 2.528 RESID 15 (V): N 123.244 123.244 120.438 2.806 RESID 15 (V): HA 4.418 4.418 4.544 -0.126 RESID 15 (V): C 173.932 173.932 173.307 0.625 RESID 15 (V): CA 59.552 59.552 59.292 0.260 RESID 15 (V): CB 33.700 33.700 35.346 -1.647 RESID 15 (V): H 8.813 8.813 7.623 1.190 RESID 16 (P): HA 4.415 4.415 4.898 -0.483 RESID 16 (P): C 175.734 175.734 175.634 0.100 RESID 16 (P): CA 62.178 62.178 62.149 0.029 RESID 16 (P): CB 33.102 33.102 32.370 0.732 RESID 17 (H): N 118.014 118.014 119.168 -1.154 RESID 17 (H): HA 4.254 4.254 4.726 -0.472 RESID 17 (H): C 172.199 172.199 173.707 -1.508 RESID 17 (H): CA 54.860 54.860 55.634 -0.774 RESID 17 (H): CB 31.029 31.029 33.773 -2.744 RESID 17 (H): H 8.403 8.403 8.878 -0.475 RESID 18 (M): N 120.500 120.500 124.237 -3.737 RESID 18 (M): HA 5.456 5.456 5.309 0.147 RESID 18 (M): C 174.777 174.777 174.194 0.583 RESID 18 (M): CA 55.153 55.153 54.996 0.157 RESID 18 (M): CB 34.844 34.844 33.518 1.326 RESID 18 (M): H 8.018 8.018 8.767 -0.749 RESID 19 (E): N 119.849 119.849 123.321 -3.472 RESID 19 (E): HA 4.818 4.818 4.862 -0.044 RESID 19 (E): C 174.613 174.613 174.782 -0.169 RESID 19 (E): CA 54.070 54.070 53.945 0.125 RESID 19 (E): CB 31.905 31.905 32.986 -1.081 RESID 19 (E): H 8.171 8.171 8.529 -0.358 RESID 20 (S): N 115.550 115.550 114.053 1.497 RESID 20 (S): HA 4.633 4.633 4.675 -0.042 RESID 20 (S): C 176.247 176.247 175.437 0.810 RESID 20 (S): CA 58.311 58.311 58.933 -0.622 RESID 20 (S): CB 64.446 64.446 63.821 0.625 RESID 20 (S): H 8.758 8.758 8.722 0.036 RESID 21 (I): N 121.052 121.052 126.225 -5.173 RESID 21 (I): HA 4.077 4.077 3.650 0.427 RESID 21 (I): C 175.552 175.552 176.493 -0.941 RESID 21 (I): CA 60.815 60.815 63.086 -2.271 RESID 21 (I): CB 38.198 38.198 37.834 0.364 RESID 21 (I): H 8.835 8.835 8.434 0.401 RESID 22 (E): N 120.365 120.365 118.684 1.681 RESID 22 (E): HA 3.592 3.592 3.974 -0.382 RESID 22 (E): C 178.128 178.128 178.925 -0.797 RESID 22 (E): CA 59.058 59.058 59.380 -0.322 RESID 22 (E): CB 29.760 29.760 28.768 0.992 RESID 22 (E): H 7.234 7.234 8.112 -0.878 RESID 23 (E): N 123.307 123.307 119.653 3.654 RESID 23 (E): HA 3.969 3.969 4.191 -0.222 RESID 23 (E): C 178.824 178.824 178.923 -0.099 RESID 23 (E): CA 59.207 59.207 58.669 0.538 RESID 23 (E): CB 29.233 29.233 29.611 -0.378 RESID 23 (E): H 7.569 7.569 7.924 -0.355 RESID 24 (M): N 122.370 122.370 118.933 3.437 RESID 24 (M): HA 3.897 3.897 4.176 -0.279 RESID 24 (M): C 177.832 177.832 178.087 -0.255 RESID 24 (M): CA 60.181 60.181 59.109 1.072 RESID 24 (M): CB 32.355 32.355 32.388 -0.033 RESID 24 (M): H 8.068 8.068 7.576 0.492 RESID 25 (Y): N 118.892 118.892 120.622 -1.730 RESID 25 (Y): HA 3.698 3.698 3.973 -0.275 RESID 25 (Y): C 176.770 176.770 177.517 -0.747 RESID 25 (Y): CA 62.577 62.577 61.949 0.628 RESID 25 (Y): CB 39.512 39.512 38.098 1.414 RESID 25 (Y): H 8.677 8.677 8.732 -0.055 RESID 26 (S): N 112.843 112.843 114.083 -1.240 RESID 26 (S): HA 4.006 4.006 4.050 -0.044 RESID 26 (S): C 177.237 177.237 176.519 0.718 RESID 26 (S): CA 61.683 61.683 61.673 0.010 RESID 26 (S): CB 62.995 62.995 62.707 0.288 RESID 26 (S): H 8.145 8.145 7.885 0.260 RESID 27 (K): N 121.857 121.857 122.392 -0.535 RESID 27 (K): HA 3.806 3.806 3.867 -0.061 RESID 27 (K): C 179.315 179.315 178.881 0.434 RESID 27 (K): CA 59.341 59.341 59.407 -0.066 RESID 27 (K): CB 32.216 32.216 32.226 -0.010 RESID 27 (K): H 7.801 7.801 7.457 0.344 RESID 28 (Y): N 117.347 117.347 117.824 -0.477 RESID 28 (Y): HA 3.974 3.974 4.248 -0.274 RESID 28 (Y): C 178.072 178.072 177.871 0.201 RESID 28 (Y): CA 63.495 63.495 60.884 2.611 RESID 28 (Y): CB 37.825 37.825 38.078 -0.253 RESID 28 (Y): H 7.996 7.996 8.229 -0.233 RESID 29 (A): N 126.231 126.231 121.749 4.482 RESID 29 (A): HA 3.791 3.791 3.981 -0.190 RESID 29 (A): C 181.180 181.180 179.118 2.062 RESID 29 (A): CA 55.167 55.167 54.927 0.240 RESID 29 (A): CB 17.622 17.622 17.975 -0.353 RESID 29 (A): H 9.434 9.434 8.522 0.912 RESID 30 (S): N 111.894 111.894 113.550 -1.656 RESID 30 (S): HA 4.062 4.062 4.253 -0.191 RESID 30 (S): C 174.893 174.893 175.897 -1.004 RESID 30 (S): CA 61.078 61.078 61.303 -0.225 RESID 30 (S): CB 62.944 62.944 63.351 -0.407 RESID 30 (S): H 7.204 7.204 7.664 -0.460 RESID 31 (M): N 118.043 118.043 119.043 -1.000 RESID 31 (M): HA 4.210 4.210 4.333 -0.123 RESID 31 (M): C 176.955 176.955 177.579 -0.624 RESID 31 (M): CA 58.001 58.001 58.226 -0.225 RESID 31 (M): CB 35.017 35.017 33.633 1.384 RESID 31 (M): H 6.932 6.932 7.827 -0.895 RESID 32 (N): N 115.159 115.159 113.995 1.164 RESID 32 (N): HA 4.787 4.787 4.906 -0.119 RESID 32 (N): C 176.257 176.257 175.387 0.870 RESID 32 (N): CA 53.266 53.266 52.731 0.535 RESID 32 (N): CB 39.912 39.912 40.047 -0.135 RESID 32 (N): H 8.651 8.651 8.242 0.409 RESID 33 (G): N 110.477 110.477 109.258 1.219 RESID 33 (G): C 169.958 169.958 172.486 -2.528 RESID 33 (G): CA 44.388 44.388 44.798 -0.410 RESID 33 (G): H 7.592 7.592 7.383 0.209 RESID 34 (E): N 113.563 113.563 120.215 -6.652 RESID 34 (E): HA 5.028 5.028 4.955 0.073 RESID 34 (E): C 175.936 175.936 175.937 -0.001 RESID 34 (E): CA 54.112 54.112 55.527 -1.415 RESID 34 (E): CB 34.125 34.125 32.350 1.774 RESID 34 (E): H 7.595 7.595 8.440 -0.845 RESID 35 (L): N 125.347 125.347 124.875 0.472 RESID 35 (L): HA 5.102 5.102 5.004 0.098 RESID 35 (L): C 174.253 174.253 174.598 -0.345 RESID 35 (L): CA 52.102 52.102 51.783 0.319 RESID 35 (L): CB 43.977 43.977 44.605 -0.628 RESID 35 (L): H 9.367 9.367 8.962 0.405 RESID 36 (P): HA 4.371 4.371 3.576 0.795 RESID 36 (P): C 176.558 176.558 175.600 0.958 RESID 36 (P): CA 63.039 63.039 62.627 0.412 RESID 36 (P): CB 31.452 31.452 32.056 -0.604 RESID 37 (F): N 126.409 126.409 122.834 3.575 RESID 37 (F): HA 4.288 4.288 4.600 -0.312 RESID 37 (F): C 173.457 173.457 176.289 -2.832 RESID 37 (F): CA 57.970 57.970 56.875 1.095 RESID 37 (F): CB 43.043 43.043 42.012 1.031 RESID 37 (F): H 8.238 8.238 8.097 0.141 RESID 38 (D): N 127.811 127.811 121.705 6.106 RESID 38 (D): HA 3.798 3.798 4.396 -0.598 RESID 38 (D): C 175.643 175.643 176.647 -1.004 RESID 38 (D): CA 56.400 56.400 56.672 -0.272 RESID 38 (D): CB 39.306 39.306 40.740 -1.434 RESID 38 (D): H 8.458 8.458 8.212 0.246 RESID 39 (N): N 121.911 121.911 115.493 6.418 RESID 39 (N): HA 4.937 4.937 4.933 0.004 RESID 39 (N): C 174.420 174.420 175.010 -0.590 RESID 39 (N): CA 53.242 53.242 53.401 -0.159 RESID 39 (N): CB 39.184 39.184 40.524 -1.340 RESID 39 (N): H 7.967 7.967 9.009 -1.042 RESID 40 (G): N 110.954 110.954 105.952 5.002 RESID 40 (G): C 172.869 172.869 171.914 0.955 RESID 40 (G): CA 45.774 45.774 45.778 -0.004 RESID 40 (G): H 8.536 8.536 7.879 0.657 RESID 41 (Y): N 126.116 126.116 119.863 6.253 RESID 41 (Y): HA 5.242 5.242 5.576 -0.334 RESID 41 (Y): C 172.543 172.543 173.706 -1.163 RESID 41 (Y): CA 57.343 57.343 56.868 0.475 RESID 41 (Y): CB 44.523 44.523 43.787 0.736 RESID 41 (Y): H 8.745 8.745 8.684 0.061 RESID 42 (A): N 120.696 120.696 122.289 -1.593 RESID 42 (A): HA 5.957 5.957 5.483 0.474 RESID 42 (A): C 176.157 176.157 175.115 1.042 RESID 42 (A): CA 50.071 50.071 50.334 -0.263 RESID 42 (A): CB 24.628 24.628 23.052 1.576 RESID 42 (A): H 9.509 9.509 9.451 0.058 RESID 43 (V): N 120.797 120.797 123.158 -2.361 RESID 43 (V): HA 4.808 4.808 5.045 -0.237 RESID 43 (V): C 174.184 174.184 174.134 0.050 RESID 43 (V): CA 57.765 57.765 57.887 -0.122 RESID 43 (V): CB 35.832 35.832 33.949 1.883 RESID 43 (V): H 9.009 9.009 9.025 -0.016 RESID 44 (P): HA 4.293 4.293 4.537 -0.244 RESID 44 (P): C 175.112 175.112 175.810 -0.698 RESID 44 (P): CA 62.372 62.372 62.737 -0.365 RESID 44 (P): CB 32.388 32.388 32.137 0.251 RESID 45 (L): N 117.422 117.422 124.994 -7.572 RESID 45 (L): HA 4.105 4.105 4.445 -0.340 RESID 45 (L): C 175.115 175.115 176.186 -1.071 RESID 45 (L): CA 53.075 53.075 53.577 -0.502 RESID 45 (L): CB 44.323 44.323 43.872 0.451 RESID 45 (L): H 7.239 7.239 8.086 -0.847 RESID 46 (D): N 120.030 120.030 119.506 0.524 RESID 46 (D): HA 4.648 4.648 4.667 -0.019 RESID 46 (D): C 175.048 175.048 175.224 -0.176 RESID 46 (D): CA 53.397 53.397 53.556 -0.159 RESID 46 (D): CB 43.053 43.053 42.564 0.489 RESID 46 (D): H 7.998 7.998 8.210 -0.212 RESID 47 (N): N 120.126 120.126 120.483 -0.357 RESID 47 (N): HA 4.027 4.027 3.927 0.100 RESID 47 (N): C 172.880 172.880 173.383 -0.503 RESID 47 (N): CA 54.059 54.059 54.015 0.044 RESID 47 (N): CB 38.245 38.245 37.761 0.483 RESID 47 (N): H 8.182 8.182 8.441 -0.259 RESID 48 (V): N 118.757 118.757 117.620 1.137 RESID 48 (V): HA 4.513 4.513 4.856 -0.343 RESID 48 (V): C 174.644 174.644 174.680 -0.036 RESID 48 (V): CA 62.134 62.134 60.953 1.181 RESID 48 (V): CB 32.769 32.769 31.906 0.863 RESID 48 (V): H 7.875 7.875 7.620 0.255 RESID 49 (F): N 125.701 125.701 127.159 -1.458 RESID 49 (F): HA 5.141 5.141 5.437 -0.296 RESID 49 (F): C 174.588 174.588 175.147 -0.559 RESID 49 (F): CA 56.307 56.307 56.267 0.040 RESID 49 (F): CB 42.885 42.885 42.288 0.597 RESID 49 (F): H 9.091 9.091 9.248 -0.157 RESID 50 (V): N 111.497 111.497 114.313 -2.816 RESID 50 (V): HA 4.792 4.792 4.783 0.009 RESID 50 (V): C 175.105 175.105 174.378 0.727 RESID 50 (V): CA 58.748 58.748 59.863 -1.115 RESID 50 (V): CB 34.786 34.786 35.788 -1.002 RESID 50 (V): H 8.945 8.945 9.234 -0.289 RESID 51 (Y): N 118.900 118.900 124.784 -5.884 RESID 51 (Y): HA 5.153 5.153 5.142 0.011 RESID 51 (Y): C 174.963 174.963 174.726 0.237 RESID 51 (Y): CA 58.434 58.434 57.832 0.602 RESID 51 (Y): CB 40.458 40.458 38.888 1.570 RESID 51 (Y): H 9.307 9.307 9.364 -0.057 RESID 52 (T): N 115.444 115.444 122.154 -6.710 RESID 52 (T): HA 4.646 4.646 4.556 0.090 RESID 52 (T): C 170.084 170.084 172.303 -2.219 RESID 52 (T): CA 59.514 59.514 60.075 -0.561 RESID 52 (T): CB 70.842 70.842 71.753 -0.911 RESID 52 (T): H 9.094 9.094 9.173 -0.079 RESID 53 (L): N 128.005 128.005 126.869 1.136 RESID 53 (L): HA 4.849 4.849 5.113 -0.264 RESID 53 (L): C 175.438 175.438 175.850 -0.412 RESID 53 (L): CA 53.344 53.344 53.850 -0.506 RESID 53 (L): CB 45.361 45.361 45.276 0.085 RESID 53 (L): H 8.769 8.769 8.396 0.373 RESID 54 (D): N 127.245 127.245 126.898 0.347 RESID 54 (D): HA 4.803 4.803 4.853 -0.050 RESID 54 (D): C 176.380 176.380 176.711 -0.331 RESID 54 (D): CA 52.635 52.635 52.989 -0.354 RESID 54 (D): CB 41.425 41.425 40.821 0.604 RESID 54 (D): H 8.862 8.862 8.683 0.179 RESID 55 (I): N 123.723 123.723 123.639 0.084 RESID 55 (I): HA 3.550 3.550 3.824 -0.274 RESID 55 (I): C 176.745 176.745 176.661 0.084 RESID 55 (I): CA 64.418 64.418 62.273 2.144 RESID 55 (I): CB 37.910 37.910 37.018 0.892 RESID 55 (I): H 8.411 8.411 8.101 0.310 RESID 56 (A): N 122.180 122.180 121.495 0.685 RESID 56 (A): HA 4.197 4.197 4.229 -0.032 RESID 56 (A): C 178.897 178.897 178.801 0.096 RESID 56 (A): CA 54.531 54.531 54.277 0.254 RESID 56 (A): CB 18.680 18.680 19.094 -0.414 RESID 56 (A): H 8.176 8.176 8.419 -0.243 RESID 57 (S): N 109.857 109.857 112.602 -2.745 RESID 57 (S): HA 4.494 4.494 4.587 -0.093 RESID 57 (S): C 176.008 176.008 175.427 0.581 RESID 57 (S): CA 58.195 58.195 58.482 -0.287 RESID 57 (S): CB 65.489 65.489 64.581 0.908 RESID 57 (S): H 7.524 7.524 8.005 -0.481 RESID 58 (G): N 113.073 113.073 110.179 2.894 RESID 58 (G): C 173.226 173.226 174.039 -0.813 RESID 58 (G): CA 45.959 45.959 45.585 0.374 RESID 58 (G): H 8.529 8.529 8.472 0.057 RESID 59 (E): N 119.049 119.049 119.777 -0.728 RESID 59 (E): HA 4.358 4.358 4.495 -0.137 RESID 59 (E): C 175.149 175.149 175.670 -0.521 RESID 59 (E): CA 56.564 56.564 55.488 1.076 RESID 59 (E): CB 32.141 32.141 31.422 0.719 RESID 59 (E): H 7.716 7.716 7.749 -0.033 RESID 60 (I): N 123.022 123.022 124.013 -0.991 RESID 60 (I): HA 5.020 5.020 4.434 0.586 RESID 60 (I): C 175.430 175.430 176.033 -0.603 RESID 60 (I): CA 59.819 59.819 61.505 -1.686 RESID 60 (I): CB 38.821 38.821 38.274 0.547 RESID 60 (I): H 8.270 8.270 8.596 -0.326 RESID 61 (K): N 123.337 123.337 127.244 -3.907 RESID 61 (K): HA 4.784 4.784 4.944 -0.160 RESID 61 (K): C 173.959 173.959 174.247 -0.288 RESID 61 (K): CA 54.059 54.059 54.547 -0.488 RESID 61 (K): CB 35.950 35.950 35.750 0.200 RESID 61 (K): H 8.608 8.608 8.933 -0.325 RESID 62 (K): N 120.975 120.975 121.246 -0.271 RESID 62 (K): HA 5.009 5.009 5.377 -0.368 RESID 62 (K): C 176.663 176.663 176.122 0.541 RESID 62 (K): CA 55.296 55.296 55.101 0.195 RESID 62 (K): CB 34.274 34.274 35.178 -0.904 RESID 62 (K): H 8.377 8.377 8.545 -0.168 RESID 63 (T): N 119.210 119.210 117.868 1.342 RESID 63 (T): HA 4.789 4.789 4.806 -0.017 RESID 63 (T): C 171.618 171.618 172.426 -0.808 RESID 63 (T): CA 60.560 60.560 60.624 -0.064 RESID 63 (T): CB 70.354 70.354 70.780 -0.426 RESID 63 (T): H 9.161 9.161 8.980 0.181 RESID 64 (R): N 123.382 123.382 123.261 0.121 RESID 64 (R): HA 4.334 4.334 4.916 -0.582 RESID 64 (R): C 176.315 176.315 174.813 1.502 RESID 64 (R): CA 56.264 56.264 54.621 1.643 RESID 64 (R): CB 31.797 31.797 31.335 0.462 RESID 64 (R): H 7.681 7.681 8.699 -1.018 RESID 65 (A): N 123.625 123.625 125.631 -2.006 RESID 65 (A): HA 4.729 4.729 4.733 -0.004 RESID 65 (A): C 176.171 176.171 176.745 -0.574 RESID 65 (A): CA 50.258 50.258 50.344 -0.086 RESID 65 (A): CB 20.725 20.725 20.484 0.241 RESID 65 (A): H 7.712 7.712 8.317 -0.605 RESID 66 (S): N 114.972 114.972 118.141 -3.169 RESID 66 (S): HA 4.431 4.431 4.298 0.133 RESID 66 (S): C 174.716 174.716 174.357 0.359 RESID 66 (S): CA 59.415 59.415 59.740 -0.325 RESID 66 (S): CB 64.509 64.509 64.404 0.105 RESID 66 (S): H 8.722 8.722 8.638 0.084 RESID 67 (Y): N 114.592 114.592 114.155 0.437 RESID 67 (Y): HA 5.009 5.009 5.208 -0.199 RESID 67 (Y): C 172.925 172.925 173.734 -0.809 RESID 67 (Y): CA 56.689 56.689 55.792 0.897 RESID 67 (Y): CB 41.056 41.056 40.087 0.969 RESID 67 (Y): H 6.904 6.904 6.866 0.038 RESID 68 (I): N 118.500 118.500 118.718 -0.218 RESID 68 (I): HA 5.028 5.028 4.518 0.510 RESID 68 (I): C 173.774 173.774 175.067 -1.293 RESID 68 (I): CA 59.757 59.757 60.929 -1.172 RESID 68 (I): CB 40.456 40.456 39.140 1.316 RESID 68 (I): H 8.740 8.740 8.734 0.006 RESID 69 (Y): N 128.743 128.743 127.275 1.468 RESID 69 (Y): HA 5.947 5.947 5.613 0.334 RESID 69 (Y): C 173.785 173.785 173.547 0.238 RESID 69 (Y): CA 55.555 55.555 56.294 -0.739 RESID 69 (Y): CB 43.769 43.769 43.043 0.726 RESID 69 (Y): H 9.214 9.214 9.363 -0.149 RESID 70 (R): N 122.730 122.730 123.421 -0.691 RESID 70 (R): HA 5.215 5.215 5.308 -0.093 RESID 70 (R): C 172.672 172.672 173.583 -0.911 RESID 70 (R): CA 53.893 53.893 54.330 -0.437 RESID 70 (R): CB 34.568 34.568 34.893 -0.325 RESID 70 (R): H 8.670 8.670 8.728 -0.058 RESID 71 (E): N 115.712 115.712 119.281 -3.569 RESID 71 (E): HA 4.787 4.787 4.947 -0.160 RESID 71 (E): C 173.914 173.914 174.275 -0.361 RESID 71 (E): CA 54.946 54.946 54.948 -0.002 RESID 71 (E): CB 33.208 33.208 33.666 -0.458 RESID 71 (E): H 8.130 8.130 9.187 -1.057 RESID 72 (K): N 125.480 125.480 121.481 3.999 RESID 72 (K): HA 4.271 4.271 4.383 -0.112 RESID 72 (K): C 176.524 176.524 175.675 0.849 RESID 72 (K): CA 56.247 56.247 55.113 1.134 RESID 72 (K): CB 32.695 32.695 33.205 -0.510 RESID 72 (K): H 8.631 8.631 8.563 0.068 RESID 73 (V): N 118.481 118.481 119.379 -0.898 RESID 73 (V): HA 4.605 4.605 4.645 -0.040 RESID 73 (V): C 174.990 174.990 174.402 0.588 RESID 73 (V): CA 59.921 59.921 60.027 -0.106 RESID 73 (V): CB 36.292 36.292 36.030 0.262 RESID 73 (V): H 8.097 8.097 8.200 -0.103 RESID 74 (E): N 120.820 120.820 119.741 1.079 RESID 74 (E): HA 4.208 4.208 4.591 -0.383 RESID 74 (E): C 177.494 177.494 176.042 1.452 RESID 74 (E): CA 59.862 59.862 56.346 3.516 RESID 74 (E): CB 31.060 31.060 30.580 0.480 RESID 74 (E): H 8.321 8.321 8.834 -0.513 RESID 75 (K): N 117.911 117.911 119.357 -1.446 RESID 75 (K): HA 5.233 5.233 5.097 0.136 RESID 75 (K): C 175.100 175.100 174.764 0.336 RESID 75 (K): CA 55.133 55.133 55.322 -0.189 RESID 75 (K): CB 36.248 36.248 34.901 1.347 RESID 75 (K): H 7.897 7.897 7.587 0.310 RESID 76 (L): N 116.247 116.247 124.269 -8.022 RESID 76 (L): HA 4.502 4.502 4.723 -0.221 RESID 76 (L): C 174.565 174.565 174.322 0.243 RESID 76 (L): CA 52.510 52.510 53.489 -0.979 RESID 76 (L): CB 45.587 45.587 47.383 -1.796 RESID 76 (L): H 8.211 8.211 9.066 -0.855 RESID 77 (I): N 119.377 119.377 121.729 -2.352 RESID 77 (I): HA 4.515 4.515 4.831 -0.316 RESID 77 (I): C 174.611 174.611 174.419 0.192 RESID 77 (I): CA 59.306 59.306 60.112 -0.806 RESID 77 (I): CB 37.990 37.990 39.882 -1.892 RESID 77 (I): H 9.119 9.119 9.016 0.103 RESID 78 (E): N 126.373 126.373 128.162 -1.789 RESID 78 (E): HA 4.984 4.984 5.255 -0.271 RESID 78 (E): C 175.253 175.253 175.346 -0.093 RESID 78 (E): CA 54.562 54.562 54.698 -0.136 RESID 78 (E): CB 32.412 32.412 32.454 -0.042 RESID 78 (E): H 9.290 9.290 9.038 0.252 RESID 79 (I): N 131.308 131.308 127.725 3.583 RESID 79 (I): HA 4.494 4.494 4.761 -0.267 RESID 79 (I): C 174.702 174.702 174.673 0.029 RESID 79 (I): CA 60.736 60.736 60.154 0.582 RESID 79 (I): CB 39.745 39.745 40.136 -0.391 RESID 79 (I): H 9.425 9.425 9.163 0.262 RESID 80 (K): N 127.244 127.244 127.243 0.001 RESID 80 (K): HA 4.706 4.706 5.027 -0.321 RESID 80 (K): C 175.915 175.915 175.494 0.421 RESID 80 (K): CA 55.745 55.745 55.324 0.421 RESID 80 (K): CB 33.514 33.514 34.869 -1.355 RESID 80 (K): H 8.694 8.694 8.861 -0.167 RESID 81 (L): N 122.828 122.828 124.345 -1.517 RESID 81 (L): HA 5.339 5.339 4.986 0.353 RESID 81 (L): C 180.194 180.194 177.859 2.335 RESID 81 (L): CA 53.341 53.341 53.451 -0.110 RESID 81 (L): CB 43.783 43.783 44.563 -0.780 RESID 81 (L): H 8.525 8.525 9.123 -0.598 RESID 82 (S): N 120.136 120.136 118.443 1.693 RESID 82 (S): HA 4.136 4.136 4.227 -0.091 RESID 82 (S): C 174.725 174.725 175.755 -1.030 RESID 82 (S): CA 61.236 61.236 61.323 -0.087 RESID 82 (S): CB 62.671 62.671 63.252 -0.581 RESID 82 (S): H 9.685 9.685 9.284 0.401 RESID 83 (S): N 113.367 113.367 114.496 -1.129 RESID 83 (S): HA 4.285 4.285 4.386 -0.101 RESID 83 (S): C 175.532 175.532 175.779 -0.247 RESID 83 (S): CA 57.503 57.503 58.757 -1.254 RESID 83 (S): CB 63.300 63.300 63.604 -0.304 RESID 83 (S): H 7.569 7.569 8.307 -0.738 RESID 84 (G): N 109.143 109.143 109.569 -0.426 RESID 84 (G): C 173.852 173.852 174.082 -0.230 RESID 84 (G): CA 44.914 44.914 44.952 -0.038 RESID 84 (G): H 8.071 8.071 7.984 0.087 RESID 85 (Y): N 119.419 119.419 121.060 -1.641 RESID 85 (Y): HA 4.666 4.666 4.678 -0.012 RESID 85 (Y): C 173.825 173.825 173.688 0.137 RESID 85 (Y): CA 57.055 57.055 57.703 -0.648 RESID 85 (Y): CB 39.769 39.769 40.680 -0.911 RESID 85 (Y): H 6.740 6.740 7.502 -0.762 RESID 86 (S): N 115.074 115.074 117.045 -1.971 RESID 86 (S): HA 5.298 5.298 5.371 -0.073 RESID 86 (S): C 172.621 172.621 172.650 -0.029 RESID 86 (S): CA 56.852 56.852 56.714 0.138 RESID 86 (S): CB 65.893 65.893 65.955 -0.062 RESID 86 (S): H 8.166 8.166 7.663 0.503 RESID 87 (L): N 124.037 124.037 124.104 -0.067 RESID 87 (L): HA 4.546 4.546 4.800 -0.254 RESID 87 (L): C 172.624 172.624 174.872 -2.248 RESID 87 (L): CA 54.054 54.054 54.458 -0.404 RESID 87 (L): CB 45.297 45.297 46.524 -1.227 RESID 87 (L): H 8.874 8.874 9.118 -0.244 RESID 88 (K): N 126.211 126.211 126.474 -0.263 RESID 88 (K): HA 5.377 5.377 5.328 0.049 RESID 88 (K): C 175.184 175.184 174.962 0.222 RESID 88 (K): CA 55.626 55.626 55.264 0.361 RESID 88 (K): CB 33.740 33.740 33.740 -0.000 RESID 88 (K): H 8.681 8.681 8.921 -0.240 RESID 89 (V): N 113.995 113.995 120.893 -6.898 RESID 89 (V): HA 5.316 5.316 5.031 0.285 RESID 89 (V): C 174.931 174.931 174.952 -0.021 RESID 89 (V): CA 57.727 57.727 58.598 -0.871 RESID 89 (V): CB 37.167 37.167 35.570 1.597 RESID 89 (V): H 8.614 8.614 9.066 -0.452 RESID 90 (T): N 110.896 110.896 114.699 -3.803 RESID 90 (T): HA 4.356 4.356 4.652 -0.296 RESID 90 (T): C 173.950 173.950 175.248 -1.298 RESID 90 (T): CA 60.794 60.794 60.397 0.397 RESID 90 (T): CB 67.685 67.685 68.173 -0.488 RESID 90 (T): H 8.329 8.329 8.321 0.008 RESID 91 (P): HA 4.148 4.148 4.236 -0.088 RESID 91 (P): C 176.265 176.265 178.133 -1.868 RESID 91 (P): CA 66.409 66.409 65.312 1.097 RESID 91 (P): CB 32.068 32.068 31.334 0.734 RESID 92 (S): N 106.310 106.310 112.304 -5.994 RESID 92 (S): HA 4.469 4.469 4.330 0.139 RESID 92 (S): C 173.883 173.883 174.811 -0.928 RESID 92 (S): CA 57.301 57.301 58.401 -1.101 RESID 92 (S): CB 63.470 63.470 62.853 0.617 RESID 92 (S): H 7.636 7.636 8.200 -0.564 RESID 93 (H): N 127.779 127.779 123.795 3.984 RESID 93 (H): HA 4.383 4.383 4.603 -0.220 RESID 93 (H): C 173.836 173.836 173.197 0.639 RESID 93 (H): CA 55.722 55.722 54.764 0.958 RESID 93 (H): CB 33.069 33.069 30.444 2.625 RESID 93 (H): H 8.035 8.035 7.774 0.261 RESID 94 (P): HA 4.266 4.266 4.330 -0.064 RESID 94 (P): C 175.370 175.370 175.078 0.292 RESID 94 (P): CA 62.587 62.587 62.660 -0.073 RESID 94 (P): CB 32.600 32.600 31.948 0.652 RESID 95 (V): N 127.151 127.151 124.067 3.084 RESID 95 (V): HA 4.364 4.364 4.301 0.063 RESID 95 (V): C 174.196 174.196 175.503 -1.307 RESID 95 (V): CA 61.493 61.493 61.175 0.318 RESID 95 (V): CB 34.238 34.238 34.188 0.050 RESID 95 (V): H 9.618 9.618 8.874 0.744 RESID 96 (L): N 130.214 130.214 128.402 1.812 RESID 96 (L): HA 3.929 3.929 4.215 -0.286 RESID 96 (L): C 174.013 174.013 174.704 -0.691 RESID 96 (L): CA 54.977 54.977 54.210 0.767 RESID 96 (L): CB 40.168 40.168 41.727 -1.559 RESID 96 (L): H 8.563 8.563 8.011 0.552 RESID 97 (L): N 128.193 128.193 127.677 0.516 RESID 97 (L): HA 5.549 5.549 4.963 0.586 RESID 97 (L): C 176.507 176.507 175.494 1.013 RESID 97 (L): CA 52.530 52.530 53.666 -1.136 RESID 97 (L): CB 45.894 45.894 45.328 0.566 RESID 97 (L): H 8.817 8.817 8.964 -0.147 RESID 98 (F): N 118.850 118.850 123.496 -4.646 RESID 98 (F): HA 4.825 4.825 4.593 0.232 RESID 98 (F): C 175.879 175.879 174.955 0.924 RESID 98 (F): CA 56.573 56.573 57.572 -0.999 RESID 98 (F): CB 39.816 39.816 38.472 1.344 RESID 98 (F): H 8.029 8.029 8.776 -0.747 RESID 99 (R): N 131.780 131.780 124.808 6.972 RESID 99 (R): HA 4.349 4.349 4.518 -0.169 RESID 99 (R): C 173.886 173.886 175.521 -1.635 RESID 99 (R): CA 55.670 55.670 55.304 0.366 RESID 99 (R): CB 31.427 31.427 30.217 1.210 RESID 99 (R): H 8.293 8.293 8.044 0.249 RESID 100 (D): N 122.005 122.005 118.549 3.456 RESID 100 (D): HA 4.140 4.140 4.375 -0.235 RESID 100 (D): C 174.790 174.790 175.491 -0.701 RESID 100 (D): CA 54.491 54.491 55.532 -1.041 RESID 100 (D): CB 39.085 39.085 40.794 -1.709 RESID 100 (D): H 8.079 8.079 8.594 -0.515 RESID 101 (G): N 104.639 104.639 104.104 0.535 RESID 101 (G): C 172.482 172.482 172.656 -0.174 RESID 101 (G): CA 43.322 43.322 44.387 -1.065 RESID 101 (G): H 5.574 5.574 7.514 -1.940 RESID 102 (L): N 120.747 120.747 122.154 -1.407 RESID 102 (L): HA 4.612 4.612 4.212 0.400 RESID 102 (L): C 177.127 177.127 176.439 0.688 RESID 102 (L): CA 55.166 55.166 55.292 -0.126 RESID 102 (L): CB 41.706 41.706 40.742 0.964 RESID 102 (L): H 8.180 8.180 8.617 -0.437 RESID 103 (Q): N 122.509 122.509 121.560 0.949 RESID 103 (Q): HA 4.365 4.365 4.515 -0.150 RESID 103 (Q): C 173.389 173.389 173.764 -0.375 RESID 103 (Q): CA 54.601 54.601 53.699 0.902 RESID 103 (Q): CB 33.163 33.163 31.888 1.275 RESID 103 (Q): H 8.769 8.769 7.878 0.891 RESID 104 (W): N 123.852 123.852 123.496 0.356 RESID 104 (W): HA 5.022 5.022 5.162 -0.140 RESID 104 (W): C 176.621 176.621 176.391 0.230 RESID 104 (W): CA 55.603 55.603 56.368 -0.765 RESID 104 (W): CB 29.791 29.791 30.285 -0.494 RESID 104 (W): H 8.424 8.424 8.494 -0.070 RESID 105 (V): N 128.055 128.055 124.316 3.739 RESID 105 (V): HA 4.619 4.619 4.547 0.072 RESID 105 (V): C 173.117 173.117 174.247 -1.130 RESID 105 (V): CA 59.144 59.144 58.552 0.592 RESID 105 (V): CB 36.577 36.577 35.039 1.538 RESID 105 (V): H 9.514 9.514 8.968 0.546 RESID 106 (P): HA 4.073 4.073 4.529 -0.456 RESID 106 (P): C 177.975 177.975 177.757 0.218 RESID 106 (P): CA 63.186 63.186 62.547 0.638 RESID 106 (P): CB 32.288 32.288 32.104 0.184 RESID 107 (A): N 126.217 126.217 126.956 -0.739 RESID 107 (A): HA 3.912 3.912 3.958 -0.046 RESID 107 (A): C 178.663 178.663 179.637 -0.974 RESID 107 (A): CA 55.744 55.744 55.070 0.674 RESID 107 (A): CB 19.902 19.902 18.493 1.409 RESID 107 (A): H 8.580 8.580 8.468 0.112 RESID 108 (A): N 114.533 114.533 119.810 -5.277 RESID 108 (A): HA 3.943 3.943 4.116 -0.173 RESID 108 (A): C 178.282 178.282 178.520 -0.238 RESID 108 (A): CA 54.047 54.047 53.994 0.053 RESID 108 (A): CB 19.190 19.190 18.823 0.367 RESID 108 (A): H 8.445 8.445 8.204 0.241 RESID 109 (E): N 115.391 115.391 116.465 -1.074 RESID 109 (E): HA 4.238 4.238 4.555 -0.317 RESID 109 (E): C 176.332 176.332 175.484 0.848 RESID 109 (E): CA 55.541 55.541 55.473 0.068 RESID 109 (E): CB 30.400 30.400 30.818 -0.418 RESID 109 (E): H 8.442 8.442 8.194 0.248 RESID 110 (V): N 123.841 123.841 120.838 3.003 RESID 110 (V): HA 3.702 3.702 4.318 -0.616 RESID 110 (V): C 174.370 174.370 175.783 -1.413 RESID 110 (V): CA 63.731 63.731 63.143 0.588 RESID 110 (V): CB 31.337 31.337 32.637 -1.300 RESID 110 (V): H 7.415 7.415 7.241 0.174 RESID 111 (K): N 127.429 127.429 125.427 2.002 RESID 111 (K): HA 4.859 4.859 4.871 -0.012 RESID 111 (K): C 173.545 173.545 173.899 -0.354 RESID 111 (K): CA 52.966 52.966 52.251 0.715 RESID 111 (K): CB 33.950 33.950 32.756 1.194 RESID 111 (K): H 9.357 9.357 9.404 -0.047 RESID 112 (P): HA 3.947 3.947 4.378 -0.431 RESID 112 (P): C 177.352 177.352 177.382 -0.030 RESID 112 (P): CA 63.794 63.794 63.925 -0.132 RESID 112 (P): CB 30.987 30.987 31.120 -0.133 RESID 113 (G): N 114.201 114.201 113.876 0.325 RESID 113 (G): C 175.631 175.631 174.744 0.887 RESID 113 (G): CA 45.040 45.040 44.788 0.251 RESID 113 (G): H 8.959 8.959 8.292 0.667 RESID 114 (D): N 120.196 120.196 121.577 -1.381 RESID 114 (D): HA 4.793 4.793 4.564 0.229 RESID 114 (D): C 174.294 174.294 174.926 -0.632 RESID 114 (D): CA 55.690 55.690 55.679 0.011 RESID 114 (D): CB 42.859 42.859 42.120 0.739 RESID 114 (D): H 7.969 7.969 7.968 0.001 RESID 115 (V): N 118.255 118.255 120.167 -1.912 RESID 115 (V): HA 4.633 4.633 4.738 -0.105 RESID 115 (V): C 174.847 174.847 175.826 -0.979 RESID 115 (V): CA 61.329 61.329 61.868 -0.539 RESID 115 (V): CB 34.050 34.050 33.342 0.708 RESID 115 (V): H 9.226 9.226 8.540 0.686 RESID 116 (V): N 126.711 126.711 127.607 -0.896 RESID 116 (V): HA 4.610 4.610 4.681 -0.071 RESID 116 (V): C 175.688 175.688 175.846 -0.158 RESID 116 (V): CA 60.962 60.962 60.634 0.328 RESID 116 (V): CB 33.333 33.333 33.461 -0.128 RESID 116 (V): H 8.953 8.953 9.318 -0.365 RESID 117 (V): N 127.277 127.277 124.018 3.259 RESID 117 (V): HA 4.421 4.421 4.153 0.268 RESID 117 (V): C 175.254 175.254 175.374 -0.120 RESID 117 (V): CA 62.522 62.522 62.356 0.166 RESID 117 (V): CB 32.997 32.997 31.545 1.452 RESID 117 (V): H 8.095 8.095 8.578 -0.483 RESID 118 (G): N 114.178 114.178 114.299 -0.121 RESID 118 (G): C 172.131 172.131 171.904 0.227 RESID 118 (G): CA 43.859 43.859 45.508 -1.649 RESID 118 (G): H 8.672 8.672 8.849 -0.177 RESID 119 (V): N 115.050 115.050 118.103 -3.053 RESID 119 (V): HA 4.710 4.710 4.557 0.153 RESID 119 (V): C 176.094 176.094 174.554 1.540 RESID 119 (V): CA 59.556 59.556 59.415 0.141 RESID 119 (V): CB 33.825 33.825 36.256 -2.431 RESID 119 (V): H 8.878 8.878 8.085 0.793 RESID 120 (R): N 122.088 122.088 123.844 -1.756 RESID 120 (R): HA 4.083 4.083 4.293 -0.210 RESID 120 (R): CA 57.109 57.109 56.929 0.180 RESID 120 (R): CB 30.333 30.333 30.045 0.288 RESID 120 (R): H 8.074 8.074 8.773 -0.699 RESID 122 (E): HA 3.847 3.847 4.044 -0.197 RESID 122 (E): C 177.588 177.588 178.507 -0.919 RESID 122 (E): CA 58.484 58.484 58.847 -0.363 RESID 122 (E): CB 29.328 29.328 28.747 0.581 RESID 123 (V): N 117.684 117.684 120.237 -2.553 RESID 123 (V): HA 3.552 3.552 4.160 -0.608 RESID 123 (V): C 176.621 176.621 178.813 -2.192 RESID 123 (V): CA 64.512 64.512 64.942 -0.430 RESID 123 (V): CB 31.373 31.373 32.037 -0.664 RESID 123 (V): H 7.478 7.478 7.816 -0.338 RESID 124 (L): HA 3.541 3.541 3.975 -0.434 RESID 124 (L): CA 56.172 56.172 57.172 -1.000 RESID 124 (L): CB 41.018 41.018 40.790 0.228 RESID 125 (R): N 115.731 115.731 117.147 -1.416 RESID 125 (R): HA 4.079 4.079 4.246 -0.167 RESID 125 (R): CA 56.395 56.395 55.900 0.495 RESID 125 (R): CB 30.616 30.616 30.604 0.012 RESID 125 (R): H 7.309 7.309 8.133 -0.824 RESID 128 (I): HA 4.259 4.259 4.369 -0.110 RESID 128 (I): C 175.364 175.364 174.872 0.492 RESID 128 (I): CA 60.258 60.258 59.776 0.482 RESID 128 (I): CB 39.468 39.468 41.659 -2.191 RESID 129 (I): N 124.348 124.348 125.935 -1.587 RESID 129 (I): HA 4.134 4.134 4.383 -0.249 RESID 129 (I): C 175.405 175.405 175.110 0.295 RESID 129 (I): CA 61.037 61.037 60.615 0.422 RESID 129 (I): CB 38.665 38.665 36.797 1.868 RESID 129 (I): H 8.144 8.144 8.397 -0.253 RESID 130 (S): N 119.415 119.415 122.563 -3.148 RESID 130 (S): HA 4.556 4.556 4.790 -0.234 RESID 130 (S): C 173.783 173.783 172.844 0.939 RESID 130 (S): CA 57.557 57.557 57.409 0.148 RESID 130 (S): CB 64.702 64.702 65.514 -0.812 RESID 130 (S): H 8.042 8.042 8.198 -0.156 RESID 131 (K): N 122.113 122.113 120.254 1.859 RESID 131 (K): HA 4.251 4.251 4.440 -0.189 RESID 131 (K): CA 57.112 57.112 55.305 1.807 RESID 131 (K): CB 33.030 33.030 33.576 -0.546 RESID 131 (K): H 8.188 8.188 8.416 -0.228 RESID 132 (G): N 110.137 110.137 108.682 1.455 RESID 132 (G): C 173.028 173.028 173.659 -0.631 RESID 132 (G): CA 45.721 45.721 45.331 0.390 RESID 132 (G): H 8.434 8.434 8.595 -0.161 RESID 133 (E): N 121.480 121.480 119.379 2.101 RESID 133 (E): HA 4.260 4.260 4.607 -0.347 RESID 133 (E): C 175.341 175.341 174.939 0.402 RESID 133 (E): CA 55.948 55.948 55.628 0.320 RESID 133 (E): CB 30.426 30.426 31.547 -1.121 RESID 133 (E): H 7.586 7.586 8.138 -0.552 RESID 134 (L): HA 4.506 4.506 4.996 -0.490 RESID 134 (L): C 175.688 175.688 175.529 0.159 RESID 134 (L): CA 54.483 54.483 53.648 0.835 RESID 134 (L): CB 42.588 42.588 45.859 -3.271 RESID 135 (E): N 122.400 122.400 119.574 2.826 RESID 135 (E): HA 4.086 4.086 4.675 -0.589 RESID 135 (E): C 173.258 173.258 174.351 -1.093 RESID 135 (E): CA 54.246 54.246 54.535 -0.289 RESID 135 (E): CB 33.148 33.148 34.302 -1.154 RESID 135 (E): H 8.459 8.459 8.726 -0.267 RESID 136 (F): N 123.681 123.681 119.313 4.368 RESID 136 (F): HA 4.888 4.888 5.991 -1.103 RESID 136 (F): C 175.369 175.369 174.844 0.525 RESID 136 (F): CA 55.810 55.810 56.094 -0.284 RESID 136 (F): CB 39.621 39.621 42.023 -2.401 RESID 136 (F): H 8.176 8.176 8.088 0.088 RESID 137 (H): N 124.198 124.198 120.986 3.212 RESID 137 (H): HA 4.656 4.656 4.898 -0.242 RESID 137 (H): C 174.401 174.401 174.180 0.221 RESID 137 (H): CA 54.621 54.621 55.291 -0.670 RESID 137 (H): CB 34.658 34.658 32.628 2.030 RESID 137 (H): H 9.385 9.385 9.321 0.064 RESID 138 (E): N 125.695 125.695 125.854 -0.159 RESID 138 (E): HA 4.596 4.596 5.014 -0.418 RESID 138 (E): C 176.395 176.395 176.020 0.375 RESID 138 (E): CA 56.986 56.986 55.460 1.526 RESID 138 (E): CB 31.092 31.092 31.168 -0.076 RESID 138 (E): H 8.687 8.687 9.044 -0.357 RESID 139 (V): N 125.638 125.638 124.551 1.087 RESID 139 (V): HA 4.041 4.041 4.184 -0.143 RESID 139 (V): C 176.776 176.776 175.691 1.085 RESID 139 (V): CA 63.541 63.541 63.583 -0.042 RESID 139 (V): CB 31.861 31.861 31.719 0.142 RESID 139 (V): H 9.167 9.167 8.845 0.322 RESID 140 (S): N 127.375 127.375 121.889 5.486 RESID 140 (S): HA 4.505 4.505 4.560 -0.055 RESID 140 (S): C 174.469 174.469 174.339 0.130 RESID 140 (S): CA 59.725 59.725 58.831 0.894 RESID 140 (S): CB 64.262 64.262 64.219 0.043 RESID 140 (S): H 9.574 9.574 9.188 0.387 RESID 141 (S): N 112.596 112.596 115.445 -2.849 RESID 141 (S): HA 4.499 4.499 4.817 -0.318 RESID 141 (S): C 171.496 171.496 172.184 -0.688 RESID 141 (S): CA 58.020 58.020 57.796 0.224 RESID 141 (S): CB 64.809 64.809 66.320 -1.511 RESID 141 (S): H 7.633 7.633 7.704 -0.071 RESID 142 (V): N 120.003 120.003 118.123 1.880 RESID 142 (V): HA 5.085 5.085 5.379 -0.294 RESID 142 (V): C 174.988 174.988 174.513 0.475 RESID 142 (V): CA 61.126 61.126 59.868 1.258 RESID 142 (V): CB 35.465 35.465 35.800 -0.335 RESID 142 (V): H 8.332 8.332 8.456 -0.124 RESID 143 (R): N 122.539 122.539 122.574 -0.035 RESID 143 (R): HA 4.728 4.728 4.802 -0.074 RESID 143 (R): C 173.524 173.524 173.999 -0.475 RESID 143 (R): CA 54.768 54.768 54.646 0.122 RESID 143 (R): CB 33.835 33.835 33.795 0.039 RESID 143 (R): H 8.437 8.437 8.891 -0.454 RESID 144 (I): N 122.940 122.940 123.241 -0.301 RESID 144 (I): HA 4.741 4.741 4.934 -0.193 RESID 144 (I): C 176.564 176.564 176.355 0.209 RESID 144 (I): CA 60.667 60.667 61.108 -0.441 RESID 144 (I): CB 38.329 38.329 39.244 -0.915 RESID 144 (I): H 8.398 8.398 8.533 -0.135 RESID 145 (I): N 122.362 122.362 121.696 0.666 RESID 145 (I): HA 4.671 4.671 4.666 0.005 RESID 145 (I): C 175.094 175.094 173.992 1.102 RESID 145 (I): CA 59.016 59.016 59.288 -0.272 RESID 145 (I): CB 41.387 41.387 41.974 -0.587 RESID 145 (I): H 9.176 9.176 9.102 0.074 RESID 146 (D): N 122.990 122.990 124.168 -1.178 RESID 146 (D): HA 4.560 4.560 4.984 -0.424 RESID 146 (D): C 175.190 175.190 175.063 0.127 RESID 146 (D): CA 55.437 55.437 52.336 3.101 RESID 146 (D): CB 41.088 41.088 39.690 1.398 RESID 146 (D): H 8.390 8.390 8.248 0.142 RESID 147 (Y): N 125.108 125.108 124.259 0.849 RESID 147 (Y): HA 4.520 4.520 4.292 0.228 RESID 147 (Y): C 174.060 174.060 175.365 -1.305 RESID 147 (Y): CA 59.911 59.911 59.479 0.432 RESID 147 (Y): CB 42.677 42.677 39.207 3.470 RESID 147 (Y): H 8.396 8.396 7.918 0.478 RESID 148 (N): N 118.814 118.814 115.256 3.558 RESID 148 (N): HA 4.491 4.491 4.475 0.016 RESID 148 (N): C 173.649 173.649 173.838 -0.189 RESID 148 (N): CA 53.953 53.953 54.088 -0.135 RESID 148 (N): CB 37.436 37.436 36.957 0.479 RESID 148 (N): H 8.863 8.863 8.582 0.281 RESID 149 (N): N 116.893 116.893 115.658 1.235 RESID 149 (N): HA 4.122 4.122 4.824 -0.702 RESID 149 (N): C 173.934 173.934 173.726 0.208 RESID 149 (N): CA 51.636 51.636 51.944 -0.308 RESID 149 (N): CB 40.339 40.339 41.309 -0.971 RESID 149 (N): H 7.585 7.585 7.994 -0.409 RESID 150 (W): N 120.709 120.709 120.500 0.209 RESID 150 (W): HA 4.678 4.678 5.086 -0.408 RESID 150 (W): C 177.334 177.334 176.211 1.123 RESID 150 (W): CA 57.233 57.233 57.866 -0.633 RESID 150 (W): CB 31.258 31.258 30.176 1.082 RESID 150 (W): H 9.263 9.263 8.389 0.874 RESID 151 (V): N 123.128 123.128 116.005 7.123 RESID 151 (V): HA 4.979 4.979 5.260 -0.281 RESID 151 (V): C 174.470 174.470 174.499 -0.029 RESID 151 (V): CA 59.841 59.841 59.197 0.644 RESID 151 (V): CB 33.993 33.993 34.601 -0.608 RESID 151 (V): H 9.823 9.823 9.333 0.490 RESID 152 (Y): N 116.381 116.381 119.750 -3.369 RESID 152 (Y): HA 5.641 5.641 5.682 -0.041 RESID 152 (Y): C 175.174 175.174 173.725 1.449 RESID 152 (Y): CA 56.937 56.937 54.936 2.001 RESID 152 (Y): CB 46.572 46.572 42.061 4.511 RESID 152 (Y): H 8.845 8.845 9.400 -0.555 RESID 153 (D): N 115.132 115.132 118.885 -3.753 RESID 153 (D): HA 4.942 4.942 5.072 -0.130 RESID 153 (D): CA 53.483 53.483 52.877 0.606 RESID 153 (D): CB 45.493 45.493 45.306 0.187 RESID 153 (D): H 9.159 9.159 8.952 0.207 RESID 154 (L): N 125.403 125.403 123.353 2.050 RESID 154 (L): HA 4.769 4.769 4.747 0.022 RESID 154 (L): C 174.350 174.350 175.201 -0.851 RESID 154 (L): CA 53.766 53.766 53.607 0.159 RESID 154 (L): CB 44.007 44.007 43.691 0.316 RESID 154 (L): H 7.726 7.726 8.545 -0.819 RESID 155 (V): N 123.814 123.814 125.203 -1.389 RESID 155 (V): HA 3.325 3.325 3.928 -0.603 RESID 155 (V): C 171.326 171.326 174.573 -3.247 RESID 155 (V): CA 65.594 65.594 62.077 3.517 RESID 155 (V): CB 31.323 31.323 32.187 -0.864 RESID 155 (V): H 7.987 7.987 8.807 -0.820 RESID 156 (I): N 129.817 129.817 127.207 2.610 RESID 156 (I): HA 4.590 4.590 4.563 0.027 RESID 156 (I): CA 56.221 56.221 56.643 -0.422 RESID 156 (I): CB 37.152 37.152 38.184 -1.032 RESID 156 (I): H 8.405 8.405 8.270 0.135 RESID 157 (P): HA 3.960 3.960 4.022 -0.062 RESID 157 (P): C 177.753 177.753 177.183 0.570 RESID 157 (P): CA 64.867 64.867 64.253 0.614 RESID 157 (P): CB 32.242 32.242 31.707 0.535 RESID 158 (E): N 114.041 114.041 119.960 -5.919 RESID 158 (E): HA 3.798 3.798 4.055 -0.257 RESID 158 (E): C 177.331 177.331 176.978 0.353 RESID 158 (E): CA 60.352 60.352 58.830 1.522 RESID 158 (E): CB 29.790 29.790 29.659 0.131 RESID 158 (E): H 8.514 8.514 8.590 -0.076 RESID 159 (T): HA 4.293 4.293 4.498 -0.205 RESID 159 (T): CA 61.164 61.164 61.846 -0.682 RESID 159 (T): CB 69.357 69.357 69.983 -0.626 RESID 160 (H): HA 4.558 4.558 4.248 0.310 RESID 160 (H): CA 56.471 56.471 57.744 -1.273 RESID 160 (H): CB 26.949 26.949 26.879 0.070 RESID 161 (N): N 112.009 112.009 112.959 -0.950 RESID 161 (N): HA 5.495 5.495 5.634 -0.139 RESID 161 (N): C 172.784 172.784 172.973 -0.189 RESID 161 (N): CA 53.627 53.627 52.334 1.293 RESID 161 (N): CB 43.014 43.014 42.822 0.192 RESID 161 (N): H 7.409 7.409 7.627 -0.218 RESID 162 (F): N 117.936 117.936 115.986 1.950 RESID 162 (F): HA 5.669 5.669 5.478 0.191 RESID 162 (F): C 172.062 172.062 173.029 -0.967 RESID 162 (F): CA 55.767 55.767 55.779 -0.012 RESID 162 (F): CB 42.015 42.015 42.298 -0.283 RESID 162 (F): H 9.122 9.122 8.792 0.330 RESID 163 (I): N 118.944 118.944 120.654 -1.710 RESID 163 (I): HA 4.525 4.525 4.827 -0.302 RESID 163 (I): C 175.944 175.944 175.584 0.360 RESID 163 (I): CA 60.419 60.419 59.389 1.030 RESID 163 (I): CB 39.099 39.099 40.420 -1.321 RESID 163 (I): H 8.138 8.138 7.895 0.243 RESID 164 (A): N 130.875 130.875 128.802 2.073 RESID 164 (A): HA 4.626 4.626 4.915 -0.289 RESID 164 (A): C 176.524 176.524 176.464 0.060 RESID 164 (A): CA 50.869 50.869 49.416 1.453 RESID 164 (A): CB 18.245 18.245 18.909 -0.664 RESID 164 (A): H 8.855 8.855 8.315 0.540 RESID 165 (P): HA 4.055 4.055 4.225 -0.170 RESID 165 (P): C 175.696 175.696 176.884 -1.188 RESID 165 (P): CA 65.412 65.412 64.721 0.691 RESID 165 (P): CB 31.471 31.471 31.411 0.060 RESID 166 (N): N 110.242 110.242 115.062 -4.820 RESID 166 (N): HA 4.406 4.406 4.344 0.062 RESID 166 (N): C 175.829 175.829 175.913 -0.084 RESID 166 (N): CA 51.700 51.700 54.357 -2.657 RESID 166 (N): CB 36.810 36.810 38.450 -1.640 RESID 166 (N): H 7.110 7.110 8.222 -1.112 RESID 167 (G): N 107.896 107.896 107.330 0.566 RESID 167 (G): C 174.016 174.016 173.179 0.837 RESID 167 (G): CA 44.914 44.914 45.032 -0.118 RESID 167 (G): H 8.382 8.382 7.974 0.408 RESID 168 (L): N 118.313 118.313 121.624 -3.311 RESID 168 (L): HA 4.056 4.056 4.164 -0.108 RESID 168 (L): C 175.183 175.183 176.498 -1.315 RESID 168 (L): CA 55.870 55.870 54.988 0.882 RESID 168 (L): CB 40.912 40.912 42.419 -1.507 RESID 168 (L): H 7.253 7.253 7.430 -0.177 RESID 169 (V): HA 4.140 4.140 4.352 -0.212 RESID 169 (V): C 175.014 175.014 174.922 0.092 RESID 169 (V): CA 62.028 62.028 62.184 -0.156 RESID 169 (V): CB 31.514 31.514 31.937 -0.423 RESID 170 (L): N 130.247 130.247 126.249 3.998 RESID 170 (L): HA 4.730 4.730 5.015 -0.285 RESID 170 (L): CA 53.221 53.221 52.816 0.405 RESID 170 (L): CB 41.853 41.853 43.152 -1.299 RESID 170 (L): H 8.994 8.994 8.909 0.085 RESID 171 (H): HA 4.565 4.565 4.844 -0.279 RESID 171 (H): CA 55.528 55.528 54.572 0.956 RESID 172 (N): N 125.325 125.325 121.319 4.006 RESID 172 (N): HA 4.714 4.714 4.840 -0.126 RESID 172 (N): CA 55.849 55.849 54.096 1.753 RESID 172 (N): H 7.857 7.857 7.927 -0.070 N HA C CA CB H RESID 3 (A): -4.673 -0.093 0.364 0.197 2.355 -0.521 RESID 4 (R): -6.125 -0.062 -5.069 -0.649 1.804 -1.136 RESID 5 (D): -2.164 -0.176 -0.692 -1.388 -0.965 0.665 RESID 6 (T): 2.272 -0.471 -0.504 0.851 -0.055 0.208 RESID 7 (E): 5.667 -0.585 -0.039 1.540 -1.046 -0.335 RESID 8 (V): -4.692 0.043 -0.012 -1.036 -1.712 0.067 RESID 9 (Y): -5.695 0.092 0.438 0.072 0.310 -1.762 RESID 10 (Y): 0.956 -0.107 -1.032 0.215 -1.073 -0.385 RESID 11 (E): -1.614 0.054 0.538 -1.283 -0.254 0.713 RESID 12 (N): 3.643 -0.298 4.653 1.307 0.344 -0.274 RESID 13 (D): -5.812 -0.246 ----- -1.722 0.356 -0.113 RESID 14 (T): ----- 0.546 0.442 -2.640 2.528 ----- RESID 15 (V): 2.806 -0.126 0.625 0.260 -1.647 1.190 RESID 16 (P): ----- -0.483 0.100 0.029 0.732 ----- RESID 17 (H): -1.154 -0.472 -1.508 -0.774 -2.744 -0.475 RESID 18 (M): -3.737 0.147 0.583 0.157 1.326 -0.749 RESID 19 (E): -3.472 -0.044 -0.169 0.125 -1.081 -0.358 RESID 20 (S): 1.497 -0.042 0.810 -0.622 0.625 0.036 RESID 21 (I): -5.173 0.427 -0.941 -2.271 0.364 0.401 RESID 22 (E): 1.681 -0.382 -0.797 -0.322 0.992 -0.878 RESID 23 (E): 3.654 -0.222 -0.099 0.538 -0.378 -0.355 RESID 24 (M): 3.437 -0.279 -0.255 1.072 -0.033 0.492 RESID 25 (Y): -1.730 -0.275 -0.747 0.628 1.414 -0.055 RESID 26 (S): -1.240 -0.044 0.718 0.010 0.288 0.260 RESID 27 (K): -0.535 -0.061 0.434 -0.066 -0.010 0.344 RESID 28 (Y): -0.477 -0.274 0.201 2.611 -0.253 -0.233 RESID 29 (A): 4.482 -0.190 2.062 0.240 -0.353 0.912 RESID 30 (S): -1.656 -0.191 -1.004 -0.225 -0.407 -0.460 RESID 31 (M): -1.000 -0.123 -0.624 -0.225 1.384 -0.895 RESID 32 (N): 1.164 -0.119 0.870 0.535 -0.135 0.409 RESID 33 (G): 1.219 ----- -2.528 -0.410 ----- 0.209 RESID 34 (E): -6.652 0.073 -0.001 -1.415 1.774 -0.845 RESID 35 (L): 0.472 0.098 -0.345 0.319 -0.628 0.405 RESID 36 (P): ----- 0.795 0.958 0.412 -0.604 ----- RESID 37 (F): 3.575 -0.312 -2.832 1.095 1.031 0.141 RESID 38 (D): 6.106 -0.598 -1.004 -0.272 -1.434 0.246 RESID 39 (N): 6.418 0.004 -0.590 -0.159 -1.340 -1.042 RESID 40 (G): 5.002 ----- 0.955 -0.004 ----- 0.657 RESID 41 (Y): 6.253 -0.334 -1.163 0.475 0.736 0.061 RESID 42 (A): -1.593 0.474 1.042 -0.263 1.576 0.058 RESID 43 (V): -2.361 -0.237 0.050 -0.122 1.883 -0.016 RESID 44 (P): ----- -0.244 -0.698 -0.365 0.251 ----- RESID 45 (L): -7.572 -0.340 -1.071 -0.502 0.451 -0.847 RESID 46 (D): 0.524 -0.019 -0.176 -0.159 0.489 -0.212 RESID 47 (N): -0.357 0.100 -0.503 0.044 0.483 -0.259 RESID 48 (V): 1.137 -0.343 -0.036 1.181 0.863 0.255 RESID 49 (F): -1.458 -0.296 -0.559 0.040 0.597 -0.157 RESID 50 (V): -2.816 0.009 0.727 -1.115 -1.002 -0.289 RESID 51 (Y): -5.884 0.011 0.237 0.602 1.570 -0.057 RESID 52 (T): -6.710 0.090 -2.219 -0.561 -0.911 -0.079 RESID 53 (L): 1.136 -0.264 -0.412 -0.506 0.085 0.373 RESID 54 (D): 0.347 -0.050 -0.331 -0.354 0.604 0.179 RESID 55 (I): 0.084 -0.274 0.084 2.144 0.892 0.310 RESID 56 (A): 0.685 -0.032 0.096 0.254 -0.414 -0.243 RESID 57 (S): -2.745 -0.093 0.581 -0.287 0.908 -0.481 RESID 58 (G): 2.894 ----- -0.813 0.374 ----- 0.057 RESID 59 (E): -0.728 -0.137 -0.521 1.076 0.719 -0.033 RESID 60 (I): -0.991 0.586 -0.603 -1.686 0.547 -0.326 RESID 61 (K): -3.907 -0.160 -0.288 -0.488 0.200 -0.325 RESID 62 (K): -0.271 -0.368 0.541 0.195 -0.904 -0.168 RESID 63 (T): 1.342 -0.017 -0.808 -0.064 -0.426 0.181 RESID 64 (R): 0.121 -0.582 1.502 1.643 0.462 -1.018 RESID 65 (A): -2.006 -0.004 -0.574 -0.086 0.241 -0.605 RESID 66 (S): -3.169 0.133 0.359 -0.325 0.105 0.084 RESID 67 (Y): 0.437 -0.199 -0.809 0.897 0.969 0.038 RESID 68 (I): -0.218 0.510 -1.293 -1.172 1.316 0.006 RESID 69 (Y): 1.468 0.334 0.238 -0.739 0.726 -0.149 RESID 70 (R): -0.691 -0.093 -0.911 -0.437 -0.325 -0.058 RESID 71 (E): -3.569 -0.160 -0.361 -0.002 -0.458 -1.057 RESID 72 (K): 3.999 -0.112 0.849 1.134 -0.510 0.068 RESID 73 (V): -0.898 -0.040 0.588 -0.106 0.262 -0.103 RESID 74 (E): 1.079 -0.383 1.452 3.516 0.480 -0.513 RESID 75 (K): -1.446 0.136 0.336 -0.189 1.347 0.310 RESID 76 (L): -8.022 -0.221 0.243 -0.979 -1.796 -0.855 RESID 77 (I): -2.352 -0.316 0.192 -0.806 -1.892 0.103 RESID 78 (E): -1.789 -0.271 -0.093 -0.136 -0.042 0.252 RESID 79 (I): 3.583 -0.267 0.029 0.582 -0.391 0.262 RESID 80 (K): 0.001 -0.321 0.421 0.421 -1.355 -0.167 RESID 81 (L): -1.517 0.353 2.335 -0.110 -0.780 -0.598 RESID 82 (S): 1.693 -0.091 -1.030 -0.087 -0.581 0.401 RESID 83 (S): -1.129 -0.101 -0.247 -1.254 -0.304 -0.738 RESID 84 (G): -0.426 ----- -0.230 -0.038 ----- 0.087 RESID 85 (Y): -1.641 -0.012 0.137 -0.648 -0.911 -0.762 RESID 86 (S): -1.971 -0.073 -0.029 0.138 -0.062 0.503 RESID 87 (L): -0.067 -0.254 -2.248 -0.404 -1.227 -0.244 RESID 88 (K): -0.263 0.049 0.222 0.361 -0.000 -0.240 RESID 89 (V): -6.898 0.285 -0.021 -0.871 1.597 -0.452 RESID 90 (T): -3.803 -0.296 -1.298 0.397 -0.488 0.008 RESID 91 (P): ----- -0.088 -1.868 1.097 0.734 ----- RESID 92 (S): -5.994 0.139 -0.928 -1.101 0.617 -0.564 RESID 93 (H): 3.984 -0.220 0.639 0.958 2.625 0.261 RESID 94 (P): ----- -0.064 0.292 -0.073 0.652 ----- RESID 95 (V): 3.084 0.063 -1.307 0.318 0.050 0.744 RESID 96 (L): 1.812 -0.286 -0.691 0.767 -1.559 0.552 RESID 97 (L): 0.516 0.586 1.013 -1.136 0.566 -0.147 RESID 98 (F): -4.646 0.232 0.924 -0.999 1.344 -0.747 RESID 99 (R): 6.972 -0.169 -1.635 0.366 1.210 0.249 RESID 100 (D): 3.456 -0.235 -0.701 -1.041 -1.709 -0.515 RESID 101 (G): 0.535 ----- -0.174 -1.065 ----- -1.940 RESID 102 (L): -1.407 0.400 0.688 -0.126 0.964 -0.437 RESID 103 (Q): 0.949 -0.150 -0.375 0.902 1.275 0.891 RESID 104 (W): 0.356 -0.140 0.230 -0.765 -0.494 -0.070 RESID 105 (V): 3.739 0.072 -1.130 0.592 1.538 0.546 RESID 106 (P): ----- -0.456 0.218 0.638 0.184 ----- RESID 107 (A): -0.739 -0.046 -0.974 0.674 1.409 0.112 RESID 108 (A): -5.277 -0.173 -0.238 0.053 0.367 0.241 RESID 109 (E): -1.074 -0.317 0.848 0.068 -0.418 0.248 RESID 110 (V): 3.003 -0.616 -1.413 0.588 -1.300 0.174 RESID 111 (K): 2.002 -0.012 -0.354 0.715 1.194 -0.047 RESID 112 (P): ----- -0.431 -0.030 -0.132 -0.133 ----- RESID 113 (G): 0.325 ----- 0.887 0.251 ----- 0.667 RESID 114 (D): -1.381 0.229 -0.632 0.011 0.739 0.001 RESID 115 (V): -1.912 -0.105 -0.979 -0.539 0.708 0.686 RESID 116 (V): -0.896 -0.071 -0.158 0.328 -0.128 -0.365 RESID 117 (V): 3.259 0.268 -0.120 0.166 1.452 -0.483 RESID 118 (G): -0.121 ----- 0.227 -1.649 ----- -0.177 RESID 119 (V): -3.053 0.153 1.540 0.141 -2.431 0.793 RESID 120 (R): -1.756 -0.210 ----- 0.180 0.288 -0.699 RESID 122 (E): ----- -0.197 -0.919 -0.363 0.581 ----- RESID 123 (V): -2.553 -0.608 -2.192 -0.430 -0.664 -0.338 RESID 124 (L): ----- -0.434 ----- -1.000 0.228 ----- RESID 125 (R): -1.416 -0.167 ----- 0.495 0.012 -0.824 RESID 128 (I): ----- -0.110 0.492 0.482 -2.191 ----- RESID 129 (I): -1.587 -0.249 0.295 0.422 1.868 -0.253 RESID 130 (S): -3.148 -0.234 0.939 0.148 -0.812 -0.156 RESID 131 (K): 1.859 -0.189 ----- 1.807 -0.546 -0.228 RESID 132 (G): 1.455 ----- -0.631 0.390 ----- -0.161 RESID 133 (E): 2.101 -0.347 0.402 0.320 -1.121 -0.552 RESID 134 (L): ----- -0.490 0.159 0.835 -3.271 ----- RESID 135 (E): 2.826 -0.589 -1.093 -0.289 -1.154 -0.267 RESID 136 (F): 4.368 -1.103 0.525 -0.284 -2.401 0.088 RESID 137 (H): 3.212 -0.242 0.221 -0.670 2.030 0.064 RESID 138 (E): -0.159 -0.418 0.375 1.526 -0.076 -0.357 RESID 139 (V): 1.087 -0.143 1.085 -0.042 0.142 0.322 RESID 140 (S): 5.486 -0.055 0.130 0.894 0.043 0.387 RESID 141 (S): -2.849 -0.318 -0.688 0.224 -1.511 -0.071 RESID 142 (V): 1.880 -0.294 0.475 1.258 -0.335 -0.124 RESID 143 (R): -0.035 -0.074 -0.475 0.122 0.039 -0.454 RESID 144 (I): -0.301 -0.193 0.209 -0.441 -0.915 -0.135 RESID 145 (I): 0.666 0.005 1.102 -0.272 -0.587 0.074 RESID 146 (D): -1.178 -0.424 0.127 3.101 1.398 0.142 RESID 147 (Y): 0.849 0.228 -1.305 0.432 3.470 0.478 RESID 148 (N): 3.558 0.016 -0.189 -0.135 0.479 0.281 RESID 149 (N): 1.235 -0.702 0.208 -0.308 -0.971 -0.409 RESID 150 (W): 0.209 -0.408 1.123 -0.633 1.082 0.874 RESID 151 (V): 7.123 -0.281 -0.029 0.644 -0.608 0.490 RESID 152 (Y): -3.369 -0.041 1.449 2.001 4.511 -0.555 RESID 153 (D): -3.753 -0.130 ----- 0.606 0.187 0.207 RESID 154 (L): 2.050 0.022 -0.851 0.159 0.316 -0.819 RESID 155 (V): -1.389 -0.603 -3.247 3.517 -0.864 -0.820 RESID 156 (I): 2.610 0.027 ----- -0.422 -1.032 0.135 RESID 157 (P): ----- -0.062 0.570 0.614 0.535 ----- RESID 158 (E): -5.919 -0.257 0.353 1.522 0.131 -0.076 RESID 159 (T): ----- -0.205 ----- -0.682 -0.626 ----- RESID 160 (H): ----- 0.310 ----- -1.273 0.070 ----- RESID 161 (N): -0.950 -0.139 -0.189 1.293 0.192 -0.218 RESID 162 (F): 1.950 0.191 -0.967 -0.012 -0.283 0.330 RESID 163 (I): -1.710 -0.302 0.360 1.030 -1.321 0.243 RESID 164 (A): 2.073 -0.289 0.060 1.453 -0.664 0.540 RESID 165 (P): ----- -0.170 -1.188 0.691 0.060 ----- RESID 166 (N): -4.820 0.062 -0.084 -2.657 -1.640 -1.112 RESID 167 (G): 0.566 ----- 0.837 -0.118 ----- 0.408 RESID 168 (L): -3.311 -0.108 -1.315 0.882 -1.507 -0.177 RESID 169 (V): ----- -0.212 0.092 -0.156 -0.423 ----- RESID 170 (L): 3.998 -0.285 ----- 0.405 -1.299 0.085 RESID 171 (H): ----- -0.279 ----- 0.956 ----- ----- RESID 172 (N): 4.006 -0.126 ----- 1.753 ----- -0.070 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 150 Average Difference: 0.227 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 177 Average Difference: 0.112 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 156 Average Difference: 0.139 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 168 Average Difference: -0.101 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.159 ppm Count: 157 Average Difference: -0.048 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 150 Average Difference: 0.090 +/- 0.508 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.094 -0.291 RESID 2 (F): HA 5.594 5.594 5.327 0.267 RESID 2 (F): C 176.334 176.334 174.880 1.454 RESID 2 (F): CA 54.534 54.534 55.244 -0.710 RESID 2 (F): CB 42.569 42.569 42.736 -0.167 RESID 2 (F): H 9.028 9.028 8.627 0.401 RESID 3 (A): N 117.936 117.936 122.373 -4.437 RESID 3 (A): HA 4.203 4.203 4.505 -0.302 RESID 3 (A): C 179.467 179.467 178.844 0.623 RESID 3 (A): CA 53.158 53.158 52.514 0.644 RESID 3 (A): CB 21.790 21.790 19.484 2.306 RESID 3 (A): H 8.153 8.153 8.656 -0.503 RESID 4 (R): N 117.304 117.304 123.383 -6.079 RESID 4 (R): HA 4.126 4.126 4.225 -0.099 RESID 4 (R): C 172.291 172.291 177.399 -5.108 RESID 4 (R): CA 58.125 58.125 58.872 -0.747 RESID 4 (R): CB 31.551 31.551 29.805 1.746 RESID 4 (R): H 8.087 8.087 8.824 -0.737 RESID 5 (D): N 114.648 114.648 115.383 -0.735 RESID 5 (D): HA 4.624 4.624 4.691 -0.067 RESID 5 (D): C 176.340 176.340 176.216 0.124 RESID 5 (D): CA 52.670 52.670 54.473 -1.803 RESID 5 (D): CB 39.353 39.353 40.624 -1.272 RESID 5 (D): H 8.575 8.575 7.973 0.602 RESID 6 (T): N 119.375 119.375 117.959 1.416 RESID 6 (T): HA 3.892 3.892 4.335 -0.443 RESID 6 (T): C 173.480 173.480 174.287 -0.807 RESID 6 (T): CA 64.915 64.915 64.216 0.699 RESID 6 (T): CB 69.832 69.832 69.668 0.163 RESID 6 (T): H 7.839 7.839 7.631 0.208 RESID 7 (E): N 129.415 129.415 125.645 3.770 RESID 7 (E): HA 4.365 4.365 4.749 -0.384 RESID 7 (E): C 175.101 175.101 175.414 -0.313 RESID 7 (E): CA 56.940 56.940 56.140 0.800 RESID 7 (E): CB 30.968 30.968 30.913 0.055 RESID 7 (E): H 8.486 8.486 8.927 -0.441 RESID 8 (V): N 115.414 115.414 121.028 -5.614 RESID 8 (V): HA 4.591 4.591 4.595 -0.004 RESID 8 (V): C 173.395 173.395 173.310 0.085 RESID 8 (V): CA 60.165 60.165 60.550 -0.385 RESID 8 (V): CB 35.368 35.368 36.210 -0.842 RESID 8 (V): H 8.822 8.822 8.550 0.272 RESID 9 (Y): N 120.860 120.860 125.717 -4.857 RESID 9 (Y): HA 5.606 5.606 5.580 0.026 RESID 9 (Y): C 174.443 174.443 174.054 0.389 RESID 9 (Y): CA 56.104 56.104 55.708 0.396 RESID 9 (Y): CB 41.601 41.601 41.334 0.267 RESID 9 (Y): H 7.022 7.022 8.709 -1.687 RESID 10 (Y): N 123.826 123.826 122.447 1.379 RESID 10 (Y): HA 5.107 5.107 4.704 0.403 RESID 10 (Y): C 171.645 171.645 172.723 -1.078 RESID 10 (Y): CA 55.883 55.883 55.939 -0.056 RESID 10 (Y): CB 39.757 39.757 40.304 -0.547 RESID 10 (Y): H 8.238 8.238 8.792 -0.554 RESID 11 (E): N 117.049 117.049 118.427 -1.378 RESID 11 (E): HA 5.202 5.202 5.284 -0.082 RESID 11 (E): C 175.621 175.621 175.044 0.577 RESID 11 (E): CA 53.583 53.583 55.014 -1.431 RESID 11 (E): CB 33.741 33.741 34.066 -0.325 RESID 11 (E): H 9.475 9.475 8.908 0.567 RESID 12 (N): N 124.309 124.309 120.886 3.423 RESID 12 (N): HA 5.083 5.083 5.541 -0.458 RESID 12 (N): C 178.865 178.865 174.258 4.607 RESID 12 (N): CA 54.681 54.681 53.006 1.675 RESID 12 (N): CB 42.562 42.562 42.404 0.158 RESID 12 (N): H 8.557 8.557 8.880 -0.323 RESID 13 (D): N 118.202 118.202 121.670 -3.468 RESID 13 (D): HA 4.196 4.196 4.458 -0.262 RESID 13 (D): CA 53.719 53.719 55.619 -1.900 RESID 13 (D): CB 40.520 40.520 40.414 0.105 RESID 13 (D): H 9.156 9.156 9.375 -0.219 RESID 14 (T): HA 4.447 4.447 3.930 0.517 RESID 14 (T): C 173.920 173.920 173.832 0.088 RESID 14 (T): CA 61.183 61.183 64.028 -2.845 RESID 14 (T): CB 70.379 70.379 68.180 2.200 RESID 15 (V): N 123.244 123.244 120.177 3.067 RESID 15 (V): HA 4.418 4.418 4.590 -0.172 RESID 15 (V): C 173.932 173.932 173.333 0.599 RESID 15 (V): CA 59.552 59.552 59.097 0.454 RESID 15 (V): CB 33.700 33.700 35.117 -1.417 RESID 15 (V): H 8.813 8.813 7.979 0.834 RESID 16 (P): HA 4.415 4.415 5.136 -0.721 RESID 16 (P): C 175.734 175.734 176.034 -0.300 RESID 16 (P): CA 62.178 62.178 62.516 -0.338 RESID 16 (P): CB 33.102 33.102 32.515 0.587 RESID 17 (H): N 118.014 118.014 119.995 -1.981 RESID 17 (H): HA 4.254 4.254 4.765 -0.511 RESID 17 (H): C 172.199 172.199 173.494 -1.295 RESID 17 (H): CA 54.860 54.860 55.311 -0.451 RESID 17 (H): CB 31.029 31.029 33.765 -2.736 RESID 17 (H): H 8.403 8.403 9.008 -0.605 RESID 18 (M): N 120.500 120.500 124.058 -3.558 RESID 18 (M): HA 5.456 5.456 5.291 0.165 RESID 18 (M): C 174.777 174.777 174.260 0.517 RESID 18 (M): CA 55.153 55.153 55.430 -0.277 RESID 18 (M): CB 34.844 34.844 34.407 0.437 RESID 18 (M): H 8.018 8.018 8.665 -0.647 RESID 19 (E): N 119.849 119.849 124.249 -4.400 RESID 19 (E): HA 4.818 4.818 4.763 0.055 RESID 19 (E): C 174.613 174.613 174.890 -0.277 RESID 19 (E): CA 54.070 54.070 54.480 -0.410 RESID 19 (E): CB 31.905 31.905 32.818 -0.913 RESID 19 (E): H 8.171 8.171 8.798 -0.627 RESID 20 (S): N 115.550 115.550 114.755 0.795 RESID 20 (S): HA 4.633 4.633 4.682 -0.049 RESID 20 (S): C 176.247 176.247 176.368 -0.121 RESID 20 (S): CA 58.311 58.311 59.269 -0.958 RESID 20 (S): CB 64.446 64.446 63.732 0.714 RESID 20 (S): H 8.758 8.758 8.714 0.044 RESID 21 (I): N 121.052 121.052 126.931 -5.879 RESID 21 (I): HA 4.077 4.077 3.709 0.368 RESID 21 (I): C 175.552 175.552 176.363 -0.811 RESID 21 (I): CA 60.815 60.815 63.314 -2.499 RESID 21 (I): CB 38.198 38.198 37.906 0.292 RESID 21 (I): H 8.835 8.835 9.007 -0.172 RESID 22 (E): N 120.365 120.365 118.610 1.755 RESID 22 (E): HA 3.592 3.592 4.050 -0.458 RESID 22 (E): C 178.128 178.128 178.952 -0.824 RESID 22 (E): CA 59.058 59.058 59.250 -0.192 RESID 22 (E): CB 29.760 29.760 28.871 0.889 RESID 22 (E): H 7.234 7.234 8.063 -0.829 RESID 23 (E): N 123.307 123.307 119.785 3.522 RESID 23 (E): HA 3.969 3.969 4.207 -0.238 RESID 23 (E): C 178.824 178.824 178.883 -0.059 RESID 23 (E): CA 59.207 59.207 58.832 0.375 RESID 23 (E): CB 29.233 29.233 29.620 -0.387 RESID 23 (E): H 7.569 7.569 8.136 -0.567 RESID 24 (M): N 122.370 122.370 119.600 2.770 RESID 24 (M): HA 3.897 3.897 4.288 -0.391 RESID 24 (M): C 177.832 177.832 178.057 -0.225 RESID 24 (M): CA 60.181 60.181 58.103 2.078 RESID 24 (M): CB 32.355 32.355 31.840 0.514 RESID 24 (M): H 8.068 8.068 7.620 0.448 RESID 25 (Y): N 118.892 118.892 120.932 -2.040 RESID 25 (Y): HA 3.698 3.698 4.058 -0.360 RESID 25 (Y): C 176.770 176.770 177.440 -0.670 RESID 25 (Y): CA 62.577 62.577 61.869 0.708 RESID 25 (Y): CB 39.512 39.512 38.158 1.354 RESID 25 (Y): H 8.677 8.677 8.827 -0.150 RESID 26 (S): N 112.843 112.843 113.707 -0.864 RESID 26 (S): HA 4.006 4.006 4.217 -0.211 RESID 26 (S): C 177.237 177.237 176.389 0.848 RESID 26 (S): CA 61.683 61.683 61.204 0.479 RESID 26 (S): CB 62.995 62.995 62.685 0.310 RESID 26 (S): H 8.145 8.145 7.984 0.161 RESID 27 (K): N 121.857 121.857 122.796 -0.939 RESID 27 (K): HA 3.806 3.806 3.925 -0.119 RESID 27 (K): C 179.315 179.315 178.948 0.367 RESID 27 (K): CA 59.341 59.341 59.605 -0.264 RESID 27 (K): CB 32.216 32.216 32.244 -0.028 RESID 27 (K): H 7.801 7.801 7.644 0.157 RESID 28 (Y): N 117.347 117.347 117.881 -0.534 RESID 28 (Y): HA 3.974 3.974 4.246 -0.272 RESID 28 (Y): C 178.072 178.072 177.984 0.088 RESID 28 (Y): CA 63.495 63.495 60.771 2.724 RESID 28 (Y): CB 37.825 37.825 38.139 -0.314 RESID 28 (Y): H 7.996 7.996 8.045 -0.049 RESID 29 (A): N 126.231 126.231 119.767 6.464 RESID 29 (A): HA 3.791 3.791 4.167 -0.376 RESID 29 (A): C 181.180 181.180 178.519 2.661 RESID 29 (A): CA 55.167 55.167 54.592 0.575 RESID 29 (A): CB 17.622 17.622 18.067 -0.445 RESID 29 (A): H 9.434 9.434 8.520 0.914 RESID 30 (S): N 111.894 111.894 112.928 -1.034 RESID 30 (S): HA 4.062 4.062 4.472 -0.410 RESID 30 (S): C 174.893 174.893 174.685 0.208 RESID 30 (S): CA 61.078 61.078 60.499 0.579 RESID 30 (S): CB 62.944 62.944 63.614 -0.669 RESID 30 (S): H 7.204 7.204 7.671 -0.467 RESID 31 (M): N 118.043 118.043 118.919 -0.876 RESID 31 (M): HA 4.210 4.210 4.462 -0.252 RESID 31 (M): C 176.955 176.955 177.375 -0.420 RESID 31 (M): CA 58.001 58.001 57.723 0.278 RESID 31 (M): CB 35.017 35.017 34.333 0.684 RESID 31 (M): H 6.932 6.932 7.575 -0.643 RESID 32 (N): N 115.159 115.159 115.443 -0.284 RESID 32 (N): HA 4.787 4.787 4.896 -0.109 RESID 32 (N): C 176.257 176.257 175.935 0.322 RESID 32 (N): CA 53.266 53.266 52.872 0.394 RESID 32 (N): CB 39.912 39.912 39.807 0.105 RESID 32 (N): H 8.651 8.651 8.289 0.362 RESID 33 (G): N 110.477 110.477 109.362 1.115 RESID 33 (G): C 169.958 169.958 172.340 -2.382 RESID 33 (G): CA 44.388 44.388 44.857 -0.469 RESID 33 (G): H 7.592 7.592 7.562 0.030 RESID 34 (E): N 113.563 113.563 120.283 -6.720 RESID 34 (E): HA 5.028 5.028 5.147 -0.119 RESID 34 (E): C 175.936 175.936 175.790 0.146 RESID 34 (E): CA 54.112 54.112 55.573 -1.461 RESID 34 (E): CB 34.125 34.125 31.932 2.193 RESID 34 (E): H 7.595 7.595 8.489 -0.894 RESID 35 (L): N 125.347 125.347 125.866 -0.519 RESID 35 (L): HA 5.102 5.102 4.998 0.104 RESID 35 (L): C 174.253 174.253 174.394 -0.141 RESID 35 (L): CA 52.102 52.102 51.769 0.333 RESID 35 (L): CB 43.977 43.977 44.352 -0.374 RESID 35 (L): H 9.367 9.367 9.195 0.172 RESID 36 (P): HA 4.371 4.371 3.661 0.710 RESID 36 (P): C 176.558 176.558 175.703 0.855 RESID 36 (P): CA 63.039 63.039 62.443 0.596 RESID 36 (P): CB 31.452 31.452 32.221 -0.769 RESID 37 (F): N 126.409 126.409 119.291 7.118 RESID 37 (F): HA 4.288 4.288 4.601 -0.313 RESID 37 (F): C 173.457 173.457 175.946 -2.489 RESID 37 (F): CA 57.970 57.970 57.078 0.892 RESID 37 (F): CB 43.043 43.043 42.169 0.874 RESID 37 (F): H 8.238 8.238 7.900 0.338 RESID 38 (D): N 127.811 127.811 121.809 6.002 RESID 38 (D): HA 3.798 3.798 4.432 -0.634 RESID 38 (D): C 175.643 175.643 176.870 -1.227 RESID 38 (D): CA 56.400 56.400 56.504 -0.104 RESID 38 (D): CB 39.306 39.306 40.864 -1.558 RESID 38 (D): H 8.458 8.458 8.361 0.097 RESID 39 (N): N 121.911 121.911 117.005 4.906 RESID 39 (N): HA 4.937 4.937 4.943 -0.006 RESID 39 (N): C 174.420 174.420 175.052 -0.632 RESID 39 (N): CA 53.242 53.242 53.547 -0.305 RESID 39 (N): CB 39.184 39.184 40.533 -1.349 RESID 39 (N): H 7.967 7.967 9.192 -1.225 RESID 40 (G): N 110.954 110.954 105.688 5.266 RESID 40 (G): C 172.869 172.869 171.875 0.994 RESID 40 (G): CA 45.774 45.774 45.821 -0.047 RESID 40 (G): H 8.536 8.536 7.787 0.749 RESID 41 (Y): N 126.116 126.116 119.904 6.212 RESID 41 (Y): HA 5.242 5.242 5.345 -0.103 RESID 41 (Y): C 172.543 172.543 173.634 -1.091 RESID 41 (Y): CA 57.343 57.343 57.270 0.073 RESID 41 (Y): CB 44.523 44.523 43.871 0.652 RESID 41 (Y): H 8.745 8.745 8.187 0.558 RESID 42 (A): N 120.696 120.696 120.894 -0.198 RESID 42 (A): HA 5.957 5.957 5.400 0.557 RESID 42 (A): C 176.157 176.157 174.909 1.248 RESID 42 (A): CA 50.071 50.071 50.307 -0.236 RESID 42 (A): CB 24.628 24.628 23.397 1.231 RESID 42 (A): H 9.509 9.509 9.495 0.014 RESID 43 (V): N 120.797 120.797 120.829 -0.032 RESID 43 (V): HA 4.808 4.808 5.059 -0.251 RESID 43 (V): C 174.184 174.184 174.024 0.160 RESID 43 (V): CA 57.765 57.765 57.871 -0.106 RESID 43 (V): CB 35.832 35.832 34.529 1.303 RESID 43 (V): H 9.009 9.009 8.829 0.180 RESID 44 (P): HA 4.293 4.293 4.512 -0.219 RESID 44 (P): C 175.112 175.112 175.865 -0.753 RESID 44 (P): CA 62.372 62.372 62.575 -0.203 RESID 44 (P): CB 32.388 32.388 32.192 0.196 RESID 45 (L): N 117.422 117.422 123.776 -6.354 RESID 45 (L): HA 4.105 4.105 4.404 -0.299 RESID 45 (L): C 175.115 175.115 175.866 -0.751 RESID 45 (L): CA 53.075 53.075 53.840 -0.765 RESID 45 (L): CB 44.323 44.323 44.045 0.278 RESID 45 (L): H 7.239 7.239 8.524 -1.285 RESID 46 (D): N 120.030 120.030 121.021 -0.991 RESID 46 (D): HA 4.648 4.648 4.681 -0.033 RESID 46 (D): C 175.048 175.048 175.735 -0.687 RESID 46 (D): CA 53.397 53.397 53.195 0.202 RESID 46 (D): CB 43.053 43.053 43.267 -0.213 RESID 46 (D): H 7.998 7.998 8.382 -0.384 RESID 47 (N): N 120.126 120.126 118.971 1.155 RESID 47 (N): HA 4.027 4.027 4.092 -0.065 RESID 47 (N): C 172.880 172.880 173.802 -0.922 RESID 47 (N): CA 54.059 54.059 54.276 -0.217 RESID 47 (N): CB 38.245 38.245 37.553 0.692 RESID 47 (N): H 8.182 8.182 8.701 -0.519 RESID 48 (V): N 118.757 118.757 117.097 1.660 RESID 48 (V): HA 4.513 4.513 4.877 -0.364 RESID 48 (V): C 174.644 174.644 174.869 -0.225 RESID 48 (V): CA 62.134 62.134 61.895 0.239 RESID 48 (V): CB 32.769 32.769 32.640 0.129 RESID 48 (V): H 7.875 7.875 7.466 0.409 RESID 49 (F): N 125.701 125.701 125.856 -0.155 RESID 49 (F): HA 5.141 5.141 5.456 -0.315 RESID 49 (F): C 174.588 174.588 174.288 0.300 RESID 49 (F): CA 56.307 56.307 56.261 0.046 RESID 49 (F): CB 42.885 42.885 43.579 -0.694 RESID 49 (F): H 9.091 9.091 9.144 -0.053 RESID 50 (V): N 111.497 111.497 114.738 -3.241 RESID 50 (V): HA 4.792 4.792 4.540 0.252 RESID 50 (V): C 175.105 175.105 173.750 1.355 RESID 50 (V): CA 58.748 58.748 60.086 -1.337 RESID 50 (V): CB 34.786 34.786 35.282 -0.496 RESID 50 (V): H 8.945 8.945 9.180 -0.235 RESID 51 (Y): N 118.900 118.900 121.349 -2.449 RESID 51 (Y): HA 5.153 5.153 5.137 0.016 RESID 51 (Y): C 174.963 174.963 175.592 -0.629 RESID 51 (Y): CA 58.434 58.434 59.519 -1.085 RESID 51 (Y): CB 40.458 40.458 40.201 0.257 RESID 51 (Y): H 9.307 9.307 9.154 0.153 RESID 52 (T): N 115.444 115.444 113.786 1.658 RESID 52 (T): HA 4.646 4.646 4.790 -0.144 RESID 52 (T): C 170.084 170.084 172.313 -2.229 RESID 52 (T): CA 59.514 59.514 60.101 -0.587 RESID 52 (T): CB 70.842 70.842 70.960 -0.118 RESID 52 (T): H 9.094 9.094 9.297 -0.203 RESID 53 (L): N 128.005 128.005 125.325 2.680 RESID 53 (L): HA 4.849 4.849 5.188 -0.339 RESID 53 (L): C 175.438 175.438 175.483 -0.045 RESID 53 (L): CA 53.344 53.344 53.475 -0.131 RESID 53 (L): CB 45.361 45.361 45.637 -0.276 RESID 53 (L): H 8.769 8.769 8.607 0.162 RESID 54 (D): N 127.245 127.245 126.507 0.738 RESID 54 (D): HA 4.803 4.803 4.823 -0.020 RESID 54 (D): C 176.380 176.380 176.867 -0.487 RESID 54 (D): CA 52.635 52.635 53.020 -0.385 RESID 54 (D): CB 41.425 41.425 41.384 0.041 RESID 54 (D): H 8.862 8.862 8.717 0.145 RESID 55 (I): N 123.723 123.723 124.168 -0.445 RESID 55 (I): HA 3.550 3.550 3.900 -0.350 RESID 55 (I): C 176.745 176.745 176.857 -0.112 RESID 55 (I): CA 64.418 64.418 62.585 1.833 RESID 55 (I): CB 37.910 37.910 36.979 0.931 RESID 55 (I): H 8.411 8.411 8.651 -0.240 RESID 56 (A): N 122.180 122.180 121.761 0.419 RESID 56 (A): HA 4.197 4.197 4.214 -0.017 RESID 56 (A): C 178.897 178.897 178.932 -0.035 RESID 56 (A): CA 54.531 54.531 54.374 0.156 RESID 56 (A): CB 18.680 18.680 19.043 -0.363 RESID 56 (A): H 8.176 8.176 8.173 0.003 RESID 57 (S): N 109.857 109.857 112.926 -3.069 RESID 57 (S): HA 4.494 4.494 4.558 -0.064 RESID 57 (S): C 176.008 176.008 175.311 0.697 RESID 57 (S): CA 58.195 58.195 58.375 -0.180 RESID 57 (S): CB 65.489 65.489 64.332 1.157 RESID 57 (S): H 7.524 7.524 8.132 -0.608 RESID 58 (G): N 113.073 113.073 110.497 2.576 RESID 58 (G): C 173.226 173.226 173.848 -0.622 RESID 58 (G): CA 45.959 45.959 45.665 0.294 RESID 58 (G): H 8.529 8.529 8.296 0.233 RESID 59 (E): N 119.049 119.049 119.587 -0.538 RESID 59 (E): HA 4.358 4.358 4.583 -0.225 RESID 59 (E): C 175.149 175.149 175.363 -0.214 RESID 59 (E): CA 56.564 56.564 54.840 1.724 RESID 59 (E): CB 32.141 32.141 31.975 0.166 RESID 59 (E): H 7.716 7.716 7.719 -0.003 RESID 60 (I): N 123.022 123.022 125.099 -2.077 RESID 60 (I): HA 5.020 5.020 4.615 0.405 RESID 60 (I): C 175.430 175.430 175.577 -0.147 RESID 60 (I): CA 59.819 59.819 60.663 -0.843 RESID 60 (I): CB 38.821 38.821 38.639 0.182 RESID 60 (I): H 8.270 8.270 8.633 -0.363 RESID 61 (K): N 123.337 123.337 125.666 -2.329 RESID 61 (K): HA 4.784 4.784 4.873 -0.089 RESID 61 (K): C 173.959 173.959 173.931 0.028 RESID 61 (K): CA 54.059 54.059 53.965 0.094 RESID 61 (K): CB 35.950 35.950 35.724 0.226 RESID 61 (K): H 8.608 8.608 8.942 -0.334 RESID 62 (K): N 120.975 120.975 121.344 -0.369 RESID 62 (K): HA 5.009 5.009 4.518 0.491 RESID 62 (K): C 176.663 176.663 175.904 0.759 RESID 62 (K): CA 55.296 55.296 55.090 0.207 RESID 62 (K): CB 34.274 34.274 33.975 0.299 RESID 62 (K): H 8.377 8.377 8.396 -0.019 RESID 63 (T): N 119.210 119.210 118.414 0.796 RESID 63 (T): HA 4.789 4.789 4.809 -0.020 RESID 63 (T): C 171.618 171.618 172.465 -0.847 RESID 63 (T): CA 60.560 60.560 60.297 0.263 RESID 63 (T): CB 70.354 70.354 71.528 -1.174 RESID 63 (T): H 9.161 9.161 9.199 -0.038 RESID 64 (R): N 123.382 123.382 121.852 1.530 RESID 64 (R): HA 4.334 4.334 4.768 -0.434 RESID 64 (R): C 176.315 176.315 174.956 1.359 RESID 64 (R): CA 56.264 56.264 55.309 0.955 RESID 64 (R): CB 31.797 31.797 30.943 0.854 RESID 64 (R): H 7.681 7.681 8.493 -0.812 RESID 65 (A): N 123.625 123.625 123.183 0.442 RESID 65 (A): HA 4.729 4.729 4.815 -0.086 RESID 65 (A): C 176.171 176.171 175.745 0.426 RESID 65 (A): CA 50.258 50.258 50.051 0.207 RESID 65 (A): CB 20.725 20.725 21.035 -0.310 RESID 65 (A): H 7.712 7.712 7.917 -0.205 RESID 66 (S): N 114.972 114.972 117.589 -2.617 RESID 66 (S): HA 4.431 4.431 4.452 -0.021 RESID 66 (S): C 174.716 174.716 173.892 0.824 RESID 66 (S): CA 59.415 59.415 59.286 0.129 RESID 66 (S): CB 64.509 64.509 64.281 0.228 RESID 66 (S): H 8.722 8.722 8.585 0.137 RESID 67 (Y): N 114.592 114.592 112.850 1.742 RESID 67 (Y): HA 5.009 5.009 5.219 -0.210 RESID 67 (Y): C 172.925 172.925 173.842 -0.917 RESID 67 (Y): CA 56.689 56.689 55.451 1.238 RESID 67 (Y): CB 41.056 41.056 40.005 1.051 RESID 67 (Y): H 6.904 6.904 7.042 -0.138 RESID 68 (I): N 118.500 118.500 118.346 0.154 RESID 68 (I): HA 5.028 5.028 4.563 0.465 RESID 68 (I): C 173.774 173.774 175.244 -1.470 RESID 68 (I): CA 59.757 59.757 60.653 -0.896 RESID 68 (I): CB 40.456 40.456 39.081 1.375 RESID 68 (I): H 8.740 8.740 8.653 0.087 RESID 69 (Y): N 128.743 128.743 126.067 2.676 RESID 69 (Y): HA 5.947 5.947 5.503 0.444 RESID 69 (Y): C 173.785 173.785 173.379 0.406 RESID 69 (Y): CA 55.555 55.555 56.534 -0.979 RESID 69 (Y): CB 43.769 43.769 43.168 0.601 RESID 69 (Y): H 9.214 9.214 9.319 -0.105 RESID 70 (R): N 122.730 122.730 122.714 0.016 RESID 70 (R): HA 5.215 5.215 5.186 0.029 RESID 70 (R): C 172.672 172.672 173.683 -1.011 RESID 70 (R): CA 53.893 53.893 54.005 -0.112 RESID 70 (R): CB 34.568 34.568 34.880 -0.312 RESID 70 (R): H 8.670 8.670 8.624 0.046 RESID 71 (E): N 115.712 115.712 118.973 -3.261 RESID 71 (E): HA 4.787 4.787 5.006 -0.219 RESID 71 (E): C 173.914 173.914 174.444 -0.530 RESID 71 (E): CA 54.946 54.946 54.945 0.001 RESID 71 (E): CB 33.208 33.208 34.083 -0.875 RESID 71 (E): H 8.130 8.130 8.491 -0.361 RESID 72 (K): N 125.480 125.480 122.173 3.307 RESID 72 (K): HA 4.271 4.271 4.600 -0.329 RESID 72 (K): C 176.524 176.524 175.708 0.816 RESID 72 (K): CA 56.247 56.247 54.764 1.483 RESID 72 (K): CB 32.695 32.695 33.450 -0.755 RESID 72 (K): H 8.631 8.631 8.365 0.266 RESID 73 (V): N 118.481 118.481 120.308 -1.827 RESID 73 (V): HA 4.605 4.605 4.545 0.060 RESID 73 (V): C 174.990 174.990 175.203 -0.213 RESID 73 (V): CA 59.921 59.921 59.791 0.131 RESID 73 (V): CB 36.292 36.292 35.347 0.945 RESID 73 (V): H 8.097 8.097 8.624 -0.527 RESID 74 (E): N 120.820 120.820 121.229 -0.409 RESID 74 (E): HA 4.208 4.208 4.393 -0.185 RESID 74 (E): C 177.494 177.494 176.086 1.408 RESID 74 (E): CA 59.862 59.862 57.712 2.150 RESID 74 (E): CB 31.060 31.060 30.332 0.728 RESID 74 (E): H 8.321 8.321 8.794 -0.473 RESID 75 (K): N 117.911 117.911 119.050 -1.139 RESID 75 (K): HA 5.233 5.233 5.268 -0.035 RESID 75 (K): C 175.100 175.100 175.328 -0.228 RESID 75 (K): CA 55.133 55.133 54.341 0.792 RESID 75 (K): CB 36.248 36.248 34.370 1.878 RESID 75 (K): H 7.897 7.897 7.611 0.286 RESID 76 (L): N 116.247 116.247 124.180 -7.933 RESID 76 (L): HA 4.502 4.502 4.700 -0.198 RESID 76 (L): C 174.565 174.565 174.571 -0.006 RESID 76 (L): CA 52.510 52.510 53.416 -0.906 RESID 76 (L): CB 45.587 45.587 47.192 -1.605 RESID 76 (L): H 8.211 8.211 8.997 -0.786 RESID 77 (I): N 119.377 119.377 121.345 -1.968 RESID 77 (I): HA 4.515 4.515 4.740 -0.225 RESID 77 (I): C 174.611 174.611 174.350 0.261 RESID 77 (I): CA 59.306 59.306 60.172 -0.866 RESID 77 (I): CB 37.990 37.990 39.944 -1.954 RESID 77 (I): H 9.119 9.119 9.104 0.015 RESID 78 (E): N 126.373 126.373 128.333 -1.960 RESID 78 (E): HA 4.984 4.984 5.155 -0.171 RESID 78 (E): C 175.253 175.253 175.380 -0.127 RESID 78 (E): CA 54.562 54.562 54.830 -0.268 RESID 78 (E): CB 32.412 32.412 32.080 0.332 RESID 78 (E): H 9.290 9.290 8.969 0.321 RESID 79 (I): N 131.308 131.308 128.438 2.870 RESID 79 (I): HA 4.494 4.494 4.737 -0.243 RESID 79 (I): C 174.702 174.702 174.697 0.005 RESID 79 (I): CA 60.736 60.736 60.217 0.520 RESID 79 (I): CB 39.745 39.745 39.670 0.075 RESID 79 (I): H 9.425 9.425 9.219 0.206 RESID 80 (K): N 127.244 127.244 127.412 -0.168 RESID 80 (K): HA 4.706 4.706 5.105 -0.399 RESID 80 (K): C 175.915 175.915 175.650 0.265 RESID 80 (K): CA 55.745 55.745 55.300 0.445 RESID 80 (K): CB 33.514 33.514 34.918 -1.404 RESID 80 (K): H 8.694 8.694 8.942 -0.248 RESID 81 (L): N 122.828 122.828 123.766 -0.938 RESID 81 (L): HA 5.339 5.339 5.034 0.305 RESID 81 (L): C 180.194 180.194 177.733 2.461 RESID 81 (L): CA 53.341 53.341 53.328 0.013 RESID 81 (L): CB 43.783 43.783 44.684 -0.900 RESID 81 (L): H 8.525 8.525 9.135 -0.610 RESID 82 (S): N 120.136 120.136 118.045 2.091 RESID 82 (S): HA 4.136 4.136 4.237 -0.101 RESID 82 (S): C 174.725 174.725 175.487 -0.762 RESID 82 (S): CA 61.236 61.236 60.895 0.341 RESID 82 (S): CB 62.671 62.671 63.256 -0.585 RESID 82 (S): H 9.685 9.685 8.906 0.779 RESID 83 (S): N 113.367 113.367 114.155 -0.788 RESID 83 (S): HA 4.285 4.285 4.588 -0.303 RESID 83 (S): C 175.532 175.532 175.473 0.059 RESID 83 (S): CA 57.503 57.503 58.423 -0.921 RESID 83 (S): CB 63.300 63.300 63.319 -0.019 RESID 83 (S): H 7.569 7.569 8.077 -0.508 RESID 84 (G): N 109.143 109.143 110.878 -1.735 RESID 84 (G): C 173.852 173.852 173.673 0.179 RESID 84 (G): CA 44.914 44.914 45.471 -0.557 RESID 84 (G): H 8.071 8.071 8.088 -0.017 RESID 85 (Y): N 119.419 119.419 122.046 -2.627 RESID 85 (Y): HA 4.666 4.666 4.558 0.108 RESID 85 (Y): C 173.825 173.825 174.142 -0.317 RESID 85 (Y): CA 57.055 57.055 58.589 -1.534 RESID 85 (Y): CB 39.769 39.769 39.840 -0.071 RESID 85 (Y): H 6.740 6.740 7.622 -0.882 RESID 86 (S): N 115.074 115.074 119.324 -4.250 RESID 86 (S): HA 5.298 5.298 5.156 0.142 RESID 86 (S): C 172.621 172.621 172.583 0.038 RESID 86 (S): CA 56.852 56.852 56.724 0.128 RESID 86 (S): CB 65.893 65.893 66.308 -0.416 RESID 86 (S): H 8.166 8.166 7.539 0.627 RESID 87 (L): N 124.037 124.037 124.664 -0.627 RESID 87 (L): HA 4.546 4.546 4.795 -0.249 RESID 87 (L): C 172.624 172.624 175.059 -2.435 RESID 87 (L): CA 54.054 54.054 54.209 -0.155 RESID 87 (L): CB 45.297 45.297 45.976 -0.679 RESID 87 (L): H 8.874 8.874 9.198 -0.324 RESID 88 (K): N 126.211 126.211 126.343 -0.132 RESID 88 (K): HA 5.377 5.377 5.284 0.093 RESID 88 (K): C 175.184 175.184 174.942 0.242 RESID 88 (K): CA 55.626 55.626 55.156 0.470 RESID 88 (K): CB 33.740 33.740 33.970 -0.230 RESID 88 (K): H 8.681 8.681 8.717 -0.036 RESID 89 (V): N 113.995 113.995 120.715 -6.720 RESID 89 (V): HA 5.316 5.316 5.073 0.243 RESID 89 (V): C 174.931 174.931 175.063 -0.132 RESID 89 (V): CA 57.727 57.727 58.592 -0.865 RESID 89 (V): CB 37.167 37.167 35.574 1.593 RESID 89 (V): H 8.614 8.614 8.976 -0.362 RESID 90 (T): N 110.896 110.896 115.070 -4.174 RESID 90 (T): HA 4.356 4.356 4.644 -0.288 RESID 90 (T): C 173.950 173.950 175.248 -1.298 RESID 90 (T): CA 60.794 60.794 60.420 0.374 RESID 90 (T): CB 67.685 67.685 68.197 -0.512 RESID 90 (T): H 8.329 8.329 8.389 -0.060 RESID 91 (P): HA 4.148 4.148 4.262 -0.114 RESID 91 (P): C 176.265 176.265 178.366 -2.101 RESID 91 (P): CA 66.409 66.409 65.184 1.225 RESID 91 (P): CB 32.068 32.068 31.355 0.713 RESID 92 (S): N 106.310 106.310 113.278 -6.968 RESID 92 (S): HA 4.469 4.469 4.246 0.223 RESID 92 (S): C 173.883 173.883 174.990 -1.107 RESID 92 (S): CA 57.301 57.301 58.894 -1.593 RESID 92 (S): CB 63.470 63.470 62.796 0.674 RESID 92 (S): H 7.636 7.636 8.167 -0.531 RESID 93 (H): N 127.779 127.779 124.046 3.733 RESID 93 (H): HA 4.383 4.383 4.583 -0.200 RESID 93 (H): C 173.836 173.836 173.371 0.465 RESID 93 (H): CA 55.722 55.722 54.598 1.124 RESID 93 (H): CB 33.069 33.069 30.528 2.541 RESID 93 (H): H 8.035 8.035 7.794 0.241 RESID 94 (P): HA 4.266 4.266 4.536 -0.270 RESID 94 (P): C 175.370 175.370 175.475 -0.105 RESID 94 (P): CA 62.587 62.587 62.766 -0.179 RESID 94 (P): CB 32.600 32.600 32.272 0.328 RESID 95 (V): N 127.151 127.151 123.759 3.392 RESID 95 (V): HA 4.364 4.364 4.345 0.019 RESID 95 (V): C 174.196 174.196 175.795 -1.599 RESID 95 (V): CA 61.493 61.493 60.652 0.841 RESID 95 (V): CB 34.238 34.238 33.781 0.457 RESID 95 (V): H 9.618 9.618 8.850 0.768 RESID 96 (L): N 130.214 130.214 128.519 1.695 RESID 96 (L): HA 3.929 3.929 3.909 0.020 RESID 96 (L): C 174.013 174.013 175.135 -1.122 RESID 96 (L): CA 54.977 54.977 54.095 0.882 RESID 96 (L): CB 40.168 40.168 41.267 -1.099 RESID 96 (L): H 8.563 8.563 8.899 -0.336 RESID 97 (L): N 128.193 128.193 127.150 1.043 RESID 97 (L): HA 5.549 5.549 5.248 0.301 RESID 97 (L): C 176.507 176.507 174.914 1.593 RESID 97 (L): CA 52.530 52.530 53.547 -1.016 RESID 97 (L): CB 45.894 45.894 45.829 0.065 RESID 97 (L): H 8.817 8.817 8.924 -0.107 RESID 98 (F): N 118.850 118.850 124.041 -5.191 RESID 98 (F): HA 4.825 4.825 5.144 -0.319 RESID 98 (F): C 175.879 175.879 174.304 1.575 RESID 98 (F): CA 56.573 56.573 56.881 -0.308 RESID 98 (F): CB 39.816 39.816 41.206 -1.389 RESID 98 (F): H 8.029 8.029 8.542 -0.513 RESID 99 (R): N 131.780 131.780 127.127 4.653 RESID 99 (R): HA 4.349 4.349 4.431 -0.082 RESID 99 (R): C 173.886 173.886 174.798 -0.912 RESID 99 (R): CA 55.670 55.670 54.770 0.900 RESID 99 (R): CB 31.427 31.427 30.159 1.268 RESID 99 (R): H 8.293 8.293 7.688 0.605 RESID 100 (D): N 122.005 122.005 117.856 4.149 RESID 100 (D): HA 4.140 4.140 4.130 0.010 RESID 100 (D): C 174.790 174.790 174.782 0.008 RESID 100 (D): CA 54.491 54.491 54.976 -0.485 RESID 100 (D): CB 39.085 39.085 40.957 -1.872 RESID 100 (D): H 8.079 8.079 8.038 0.041 RESID 101 (G): N 104.639 104.639 103.533 1.106 RESID 101 (G): C 172.482 172.482 172.021 0.461 RESID 101 (G): CA 43.322 43.322 43.997 -0.675 RESID 101 (G): H 5.574 5.574 7.054 -1.480 RESID 102 (L): N 120.747 120.747 121.571 -0.824 RESID 102 (L): HA 4.612 4.612 4.457 0.155 RESID 102 (L): C 177.127 177.127 176.873 0.254 RESID 102 (L): CA 55.166 55.166 55.626 -0.460 RESID 102 (L): CB 41.706 41.706 41.479 0.227 RESID 102 (L): H 8.180 8.180 8.597 -0.417 RESID 103 (Q): N 122.509 122.509 121.924 0.585 RESID 103 (Q): HA 4.365 4.365 4.553 -0.188 RESID 103 (Q): C 173.389 173.389 173.658 -0.269 RESID 103 (Q): CA 54.601 54.601 53.822 0.779 RESID 103 (Q): CB 33.163 33.163 31.753 1.410 RESID 103 (Q): H 8.769 8.769 8.333 0.436 RESID 104 (W): N 123.852 123.852 123.688 0.164 RESID 104 (W): HA 5.022 5.022 5.463 -0.441 RESID 104 (W): C 176.621 176.621 175.901 0.720 RESID 104 (W): CA 55.603 55.603 56.129 -0.526 RESID 104 (W): CB 29.791 29.791 30.987 -1.196 RESID 104 (W): H 8.424 8.424 8.693 -0.269 RESID 105 (V): N 128.055 128.055 123.500 4.555 RESID 105 (V): HA 4.619 4.619 4.619 -0.000 RESID 105 (V): C 173.117 173.117 174.012 -0.895 RESID 105 (V): CA 59.144 59.144 58.717 0.427 RESID 105 (V): CB 36.577 36.577 35.525 1.052 RESID 105 (V): H 9.514 9.514 9.058 0.456 RESID 106 (P): HA 4.073 4.073 4.707 -0.634 RESID 106 (P): C 177.975 177.975 177.980 -0.005 RESID 106 (P): CA 63.186 63.186 62.463 0.723 RESID 106 (P): CB 32.288 32.288 32.234 0.054 RESID 107 (A): N 126.217 126.217 127.214 -0.997 RESID 107 (A): HA 3.912 3.912 3.991 -0.079 RESID 107 (A): C 178.663 178.663 179.481 -0.818 RESID 107 (A): CA 55.744 55.744 55.029 0.716 RESID 107 (A): CB 19.902 19.902 18.542 1.360 RESID 107 (A): H 8.580 8.580 8.459 0.121 RESID 108 (A): N 114.533 114.533 119.664 -5.131 RESID 108 (A): HA 3.943 3.943 4.115 -0.172 RESID 108 (A): C 178.282 178.282 178.617 -0.335 RESID 108 (A): CA 54.047 54.047 54.056 -0.008 RESID 108 (A): CB 19.190 19.190 18.852 0.338 RESID 108 (A): H 8.445 8.445 7.840 0.605 RESID 109 (E): N 115.391 115.391 116.090 -0.699 RESID 109 (E): HA 4.238 4.238 4.424 -0.186 RESID 109 (E): C 176.332 176.332 176.113 0.219 RESID 109 (E): CA 55.541 55.541 55.816 -0.275 RESID 109 (E): CB 30.400 30.400 30.899 -0.499 RESID 109 (E): H 8.442 8.442 8.126 0.316 RESID 110 (V): N 123.841 123.841 120.726 3.115 RESID 110 (V): HA 3.702 3.702 4.059 -0.357 RESID 110 (V): C 174.370 174.370 175.734 -1.364 RESID 110 (V): CA 63.731 63.731 63.143 0.588 RESID 110 (V): CB 31.337 31.337 32.742 -1.405 RESID 110 (V): H 7.415 7.415 7.300 0.115 RESID 111 (K): N 127.429 127.429 125.009 2.420 RESID 111 (K): HA 4.859 4.859 4.838 0.021 RESID 111 (K): C 173.545 173.545 173.939 -0.394 RESID 111 (K): CA 52.966 52.966 52.566 0.400 RESID 111 (K): CB 33.950 33.950 32.743 1.207 RESID 111 (K): H 9.357 9.357 8.964 0.393 RESID 112 (P): HA 3.947 3.947 4.358 -0.411 RESID 112 (P): C 177.352 177.352 177.345 0.007 RESID 112 (P): CA 63.794 63.794 63.898 -0.104 RESID 112 (P): CB 30.987 30.987 31.327 -0.340 RESID 113 (G): N 114.201 114.201 112.436 1.765 RESID 113 (G): C 175.631 175.631 174.453 1.178 RESID 113 (G): CA 45.040 45.040 44.829 0.211 RESID 113 (G): H 8.959 8.959 8.340 0.619 RESID 114 (D): N 120.196 120.196 120.906 -0.710 RESID 114 (D): HA 4.793 4.793 4.697 0.096 RESID 114 (D): C 174.294 174.294 175.660 -1.366 RESID 114 (D): CA 55.690 55.690 55.245 0.445 RESID 114 (D): CB 42.859 42.859 41.923 0.936 RESID 114 (D): H 7.969 7.969 7.600 0.369 RESID 115 (V): N 118.255 118.255 119.212 -0.957 RESID 115 (V): HA 4.633 4.633 4.847 -0.214 RESID 115 (V): C 174.847 174.847 175.679 -0.832 RESID 115 (V): CA 61.329 61.329 61.526 -0.197 RESID 115 (V): CB 34.050 34.050 33.687 0.363 RESID 115 (V): H 9.226 9.226 8.541 0.685 RESID 116 (V): N 126.711 126.711 127.596 -0.885 RESID 116 (V): HA 4.610 4.610 4.754 -0.144 RESID 116 (V): C 175.688 175.688 175.654 0.034 RESID 116 (V): CA 60.962 60.962 60.940 0.022 RESID 116 (V): CB 33.333 33.333 33.438 -0.104 RESID 116 (V): H 8.953 8.953 9.216 -0.263 RESID 117 (V): N 127.277 127.277 125.601 1.676 RESID 117 (V): HA 4.421 4.421 4.635 -0.214 RESID 117 (V): C 175.254 175.254 175.542 -0.288 RESID 117 (V): CA 62.522 62.522 61.686 0.836 RESID 117 (V): CB 32.997 32.997 32.526 0.471 RESID 117 (V): H 8.095 8.095 8.690 -0.595 RESID 118 (G): N 114.178 114.178 112.851 1.327 RESID 118 (G): C 172.131 172.131 171.691 0.440 RESID 118 (G): CA 43.859 43.859 45.486 -1.627 RESID 118 (G): H 8.672 8.672 8.499 0.173 RESID 119 (V): N 115.050 115.050 118.342 -3.292 RESID 119 (V): HA 4.710 4.710 4.521 0.189 RESID 119 (V): C 176.094 176.094 174.714 1.380 RESID 119 (V): CA 59.556 59.556 58.706 0.850 RESID 119 (V): CB 33.825 33.825 35.401 -1.576 RESID 119 (V): H 8.878 8.878 8.331 0.547 RESID 120 (R): N 122.088 122.088 123.606 -1.518 RESID 120 (R): HA 4.083 4.083 4.254 -0.171 RESID 120 (R): CA 57.109 57.109 56.936 0.173 RESID 120 (R): CB 30.333 30.333 29.431 0.902 RESID 120 (R): H 8.074 8.074 8.779 -0.705 RESID 122 (E): HA 3.847 3.847 4.083 -0.236 RESID 122 (E): C 177.588 177.588 177.497 0.091 RESID 122 (E): CA 58.484 58.484 58.781 -0.297 RESID 122 (E): CB 29.328 29.328 28.831 0.496 RESID 123 (V): N 117.684 117.684 116.918 0.766 RESID 123 (V): HA 3.552 3.552 3.954 -0.402 RESID 123 (V): C 176.621 176.621 177.296 -0.675 RESID 123 (V): CA 64.512 64.512 63.695 0.817 RESID 123 (V): CB 31.373 31.373 32.065 -0.692 RESID 123 (V): H 7.478 7.478 7.500 -0.022 RESID 124 (L): HA 3.541 3.541 3.985 -0.444 RESID 124 (L): CA 56.172 56.172 56.333 -0.161 RESID 124 (L): CB 41.018 41.018 41.733 -0.715 RESID 125 (R): N 115.731 115.731 117.173 -1.442 RESID 125 (R): HA 4.079 4.079 3.983 0.096 RESID 125 (R): CA 56.395 56.395 57.178 -0.783 RESID 125 (R): CB 30.616 30.616 30.235 0.381 RESID 125 (R): H 7.309 7.309 7.772 -0.463 RESID 128 (I): HA 4.259 4.259 4.117 0.142 RESID 128 (I): C 175.364 175.364 175.070 0.294 RESID 128 (I): CA 60.258 60.258 60.475 -0.217 RESID 128 (I): CB 39.468 39.468 38.910 0.558 RESID 129 (I): N 124.348 124.348 124.330 0.018 RESID 129 (I): HA 4.134 4.134 4.322 -0.188 RESID 129 (I): C 175.405 175.405 175.831 -0.426 RESID 129 (I): CA 61.037 61.037 59.715 1.322 RESID 129 (I): CB 38.665 38.665 38.062 0.603 RESID 129 (I): H 8.144 8.144 8.284 -0.140 RESID 130 (S): N 119.415 119.415 120.869 -1.454 RESID 130 (S): HA 4.556 4.556 4.681 -0.125 RESID 130 (S): C 173.783 173.783 173.974 -0.191 RESID 130 (S): CA 57.557 57.557 57.455 0.102 RESID 130 (S): CB 64.702 64.702 63.840 0.862 RESID 130 (S): H 8.042 8.042 8.368 -0.326 RESID 131 (K): N 122.113 122.113 126.672 -4.559 RESID 131 (K): HA 4.251 4.251 4.477 -0.226 RESID 131 (K): CA 57.112 57.112 56.379 0.733 RESID 131 (K): CB 33.030 33.030 32.954 0.076 RESID 131 (K): H 8.188 8.188 8.427 -0.239 RESID 132 (G): N 110.137 110.137 107.371 2.766 RESID 132 (G): C 173.028 173.028 173.832 -0.804 RESID 132 (G): CA 45.721 45.721 45.501 0.220 RESID 132 (G): H 8.434 8.434 8.685 -0.251 RESID 133 (E): N 121.480 121.480 119.218 2.262 RESID 133 (E): HA 4.260 4.260 4.661 -0.401 RESID 133 (E): C 175.341 175.341 175.206 0.135 RESID 133 (E): CA 55.948 55.948 55.269 0.679 RESID 133 (E): CB 30.426 30.426 32.626 -2.200 RESID 133 (E): H 7.586 7.586 8.212 -0.626 RESID 134 (L): HA 4.506 4.506 4.570 -0.064 RESID 134 (L): C 175.688 175.688 175.319 0.369 RESID 134 (L): CA 54.483 54.483 53.566 0.917 RESID 134 (L): CB 42.588 42.588 44.842 -2.254 RESID 135 (E): N 122.400 122.400 120.317 2.083 RESID 135 (E): HA 4.086 4.086 4.455 -0.369 RESID 135 (E): C 173.258 173.258 173.647 -0.389 RESID 135 (E): CA 54.246 54.246 53.956 0.290 RESID 135 (E): CB 33.148 33.148 33.630 -0.482 RESID 135 (E): H 8.459 8.459 8.591 -0.132 RESID 136 (F): N 123.681 123.681 119.741 3.940 RESID 136 (F): HA 4.888 4.888 5.117 -0.229 RESID 136 (F): C 175.369 175.369 175.263 0.106 RESID 136 (F): CA 55.810 55.810 56.425 -0.615 RESID 136 (F): CB 39.621 39.621 41.929 -2.308 RESID 136 (F): H 8.176 8.176 8.308 -0.132 RESID 137 (H): N 124.198 124.198 121.328 2.870 RESID 137 (H): HA 4.656 4.656 4.947 -0.291 RESID 137 (H): C 174.401 174.401 173.866 0.535 RESID 137 (H): CA 54.621 54.621 54.566 0.055 RESID 137 (H): CB 34.658 34.658 32.379 2.279 RESID 137 (H): H 9.385 9.385 9.283 0.102 RESID 138 (E): N 125.695 125.695 125.050 0.645 RESID 138 (E): HA 4.596 4.596 4.912 -0.316 RESID 138 (E): C 176.395 176.395 175.957 0.438 RESID 138 (E): CA 56.986 56.986 55.479 1.507 RESID 138 (E): CB 31.092 31.092 31.108 -0.016 RESID 138 (E): H 8.687 8.687 8.955 -0.268 RESID 139 (V): N 125.638 125.638 127.465 -1.827 RESID 139 (V): HA 4.041 4.041 3.992 0.049 RESID 139 (V): C 176.776 176.776 175.550 1.226 RESID 139 (V): CA 63.541 63.541 63.997 -0.456 RESID 139 (V): CB 31.861 31.861 31.935 -0.074 RESID 139 (V): H 9.167 9.167 8.856 0.311 RESID 140 (S): N 127.375 127.375 123.428 3.947 RESID 140 (S): HA 4.505 4.505 4.474 0.031 RESID 140 (S): C 174.469 174.469 174.642 -0.173 RESID 140 (S): CA 59.725 59.725 59.242 0.483 RESID 140 (S): CB 64.262 64.262 63.611 0.651 RESID 140 (S): H 9.574 9.574 9.020 0.554 RESID 141 (S): N 112.596 112.596 113.382 -0.786 RESID 141 (S): HA 4.499 4.499 4.786 -0.287 RESID 141 (S): C 171.496 171.496 172.206 -0.710 RESID 141 (S): CA 58.020 58.020 57.538 0.483 RESID 141 (S): CB 64.809 64.809 64.787 0.022 RESID 141 (S): H 7.633 7.633 7.632 0.001 RESID 142 (V): N 120.003 120.003 117.825 2.178 RESID 142 (V): HA 5.085 5.085 5.431 -0.346 RESID 142 (V): C 174.988 174.988 174.427 0.561 RESID 142 (V): CA 61.126 61.126 59.708 1.418 RESID 142 (V): CB 35.465 35.465 36.156 -0.691 RESID 142 (V): H 8.332 8.332 8.428 -0.096 RESID 143 (R): N 122.539 122.539 120.908 1.631 RESID 143 (R): HA 4.728 4.728 4.703 0.025 RESID 143 (R): C 173.524 173.524 174.071 -0.547 RESID 143 (R): CA 54.768 54.768 54.696 0.072 RESID 143 (R): CB 33.835 33.835 33.386 0.449 RESID 143 (R): H 8.437 8.437 8.570 -0.133 RESID 144 (I): N 122.940 122.940 122.801 0.139 RESID 144 (I): HA 4.741 4.741 4.750 -0.009 RESID 144 (I): C 176.564 176.564 176.539 0.025 RESID 144 (I): CA 60.667 60.667 62.025 -1.358 RESID 144 (I): CB 38.329 38.329 38.600 -0.271 RESID 144 (I): H 8.398 8.398 8.503 -0.105 RESID 145 (I): N 122.362 122.362 122.036 0.326 RESID 145 (I): HA 4.671 4.671 4.752 -0.081 RESID 145 (I): C 175.094 175.094 174.426 0.668 RESID 145 (I): CA 59.016 59.016 59.227 -0.211 RESID 145 (I): CB 41.387 41.387 42.091 -0.704 RESID 145 (I): H 9.176 9.176 9.016 0.160 RESID 146 (D): N 122.990 122.990 124.392 -1.402 RESID 146 (D): HA 4.560 4.560 5.260 -0.700 RESID 146 (D): C 175.190 175.190 175.600 -0.410 RESID 146 (D): CA 55.437 55.437 54.068 1.369 RESID 146 (D): CB 41.088 41.088 40.600 0.488 RESID 146 (D): H 8.390 8.390 8.717 -0.327 RESID 147 (Y): N 125.108 125.108 123.417 1.691 RESID 147 (Y): HA 4.520 4.520 4.378 0.142 RESID 147 (Y): C 174.060 174.060 175.866 -1.806 RESID 147 (Y): CA 59.911 59.911 59.672 0.238 RESID 147 (Y): CB 42.677 42.677 38.976 3.701 RESID 147 (Y): H 8.396 8.396 8.008 0.388 RESID 148 (N): N 118.814 118.814 117.150 1.664 RESID 148 (N): HA 4.491 4.491 4.420 0.071 RESID 148 (N): C 173.649 173.649 173.452 0.197 RESID 148 (N): CA 53.953 53.953 54.520 -0.567 RESID 148 (N): CB 37.436 37.436 37.729 -0.293 RESID 148 (N): H 8.863 8.863 8.381 0.482 RESID 149 (N): N 116.893 116.893 115.808 1.085 RESID 149 (N): HA 4.122 4.122 4.845 -0.723 RESID 149 (N): C 173.934 173.934 173.506 0.428 RESID 149 (N): CA 51.636 51.636 51.874 -0.238 RESID 149 (N): CB 40.339 40.339 41.414 -1.075 RESID 149 (N): H 7.585 7.585 7.956 -0.371 RESID 150 (W): N 120.709 120.709 120.623 0.086 RESID 150 (W): HA 4.678 4.678 5.165 -0.487 RESID 150 (W): C 177.334 177.334 176.611 0.723 RESID 150 (W): CA 57.233 57.233 57.719 -0.486 RESID 150 (W): CB 31.258 31.258 29.712 1.546 RESID 150 (W): H 9.263 9.263 8.348 0.915 RESID 151 (V): N 123.128 123.128 116.535 6.593 RESID 151 (V): HA 4.979 4.979 4.921 0.058 RESID 151 (V): C 174.470 174.470 174.850 -0.380 RESID 151 (V): CA 59.841 59.841 59.854 -0.013 RESID 151 (V): CB 33.993 33.993 33.832 0.161 RESID 151 (V): H 9.823 9.823 9.114 0.709 RESID 152 (Y): N 116.381 116.381 118.044 -1.663 RESID 152 (Y): HA 5.641 5.641 5.760 -0.119 RESID 152 (Y): C 175.174 175.174 173.549 1.625 RESID 152 (Y): CA 56.937 56.937 55.135 1.802 RESID 152 (Y): CB 46.572 46.572 42.579 3.993 RESID 152 (Y): H 8.845 8.845 9.191 -0.346 RESID 153 (D): N 115.132 115.132 119.544 -4.412 RESID 153 (D): HA 4.942 4.942 4.820 0.122 RESID 153 (D): CA 53.483 53.483 53.266 0.217 RESID 153 (D): CB 45.493 45.493 45.794 -0.300 RESID 153 (D): H 9.159 9.159 9.092 0.067 RESID 154 (L): N 125.403 125.403 123.412 1.991 RESID 154 (L): HA 4.769 4.769 4.598 0.171 RESID 154 (L): C 174.350 174.350 175.199 -0.849 RESID 154 (L): CA 53.766 53.766 53.571 0.195 RESID 154 (L): CB 44.007 44.007 44.134 -0.127 RESID 154 (L): H 7.726 7.726 8.627 -0.901 RESID 155 (V): N 123.814 123.814 127.839 -4.025 RESID 155 (V): HA 3.325 3.325 4.044 -0.719 RESID 155 (V): C 171.326 171.326 174.240 -2.914 RESID 155 (V): CA 65.594 65.594 61.255 4.339 RESID 155 (V): CB 31.323 31.323 31.911 -0.588 RESID 155 (V): H 7.987 7.987 9.027 -1.040 RESID 156 (I): N 129.817 129.817 128.550 1.267 RESID 156 (I): HA 4.590 4.590 4.719 -0.129 RESID 156 (I): CA 56.221 56.221 57.023 -0.802 RESID 156 (I): CB 37.152 37.152 37.761 -0.609 RESID 156 (I): H 8.405 8.405 8.681 -0.276 RESID 157 (P): HA 3.960 3.960 4.409 -0.449 RESID 157 (P): C 177.753 177.753 177.880 -0.127 RESID 157 (P): CA 64.867 64.867 64.404 0.463 RESID 157 (P): CB 32.242 32.242 31.996 0.246 RESID 158 (E): N 114.041 114.041 118.665 -4.624 RESID 158 (E): HA 3.798 3.798 4.100 -0.302 RESID 158 (E): C 177.331 177.331 176.873 0.458 RESID 158 (E): CA 60.352 60.352 58.416 1.937 RESID 158 (E): CB 29.790 29.790 30.003 -0.213 RESID 158 (E): H 8.514 8.514 8.741 -0.227 RESID 159 (T): HA 4.293 4.293 4.445 -0.152 RESID 159 (T): CA 61.164 61.164 61.422 -0.258 RESID 159 (T): CB 69.357 69.357 70.397 -1.040 RESID 160 (H): HA 4.558 4.558 4.345 0.213 RESID 160 (H): CA 56.471 56.471 57.943 -1.472 RESID 160 (H): CB 26.949 26.949 27.287 -0.338 RESID 161 (N): N 112.009 112.009 113.411 -1.402 RESID 161 (N): HA 5.495 5.495 5.756 -0.261 RESID 161 (N): C 172.784 172.784 173.154 -0.370 RESID 161 (N): CA 53.627 53.627 52.636 0.991 RESID 161 (N): CB 43.014 43.014 42.653 0.361 RESID 161 (N): H 7.409 7.409 7.681 -0.272 RESID 162 (F): N 117.936 117.936 116.245 1.691 RESID 162 (F): HA 5.669 5.669 5.746 -0.077 RESID 162 (F): C 172.062 172.062 173.412 -1.350 RESID 162 (F): CA 55.767 55.767 55.413 0.354 RESID 162 (F): CB 42.015 42.015 42.441 -0.426 RESID 162 (F): H 9.122 9.122 9.425 -0.303 RESID 163 (I): N 118.944 118.944 119.997 -1.053 RESID 163 (I): HA 4.525 4.525 4.892 -0.367 RESID 163 (I): C 175.944 175.944 175.598 0.346 RESID 163 (I): CA 60.419 60.419 59.664 0.755 RESID 163 (I): CB 39.099 39.099 41.684 -2.586 RESID 163 (I): H 8.138 8.138 8.304 -0.166 RESID 164 (A): N 130.875 130.875 128.668 2.207 RESID 164 (A): HA 4.626 4.626 4.810 -0.184 RESID 164 (A): C 176.524 176.524 176.577 -0.053 RESID 164 (A): CA 50.869 50.869 49.749 1.120 RESID 164 (A): CB 18.245 18.245 18.615 -0.370 RESID 164 (A): H 8.855 8.855 8.698 0.157 RESID 165 (P): HA 4.055 4.055 4.303 -0.248 RESID 165 (P): C 175.696 175.696 176.548 -0.852 RESID 165 (P): CA 65.412 65.412 65.090 0.322 RESID 165 (P): CB 31.471 31.471 31.749 -0.278 RESID 166 (N): N 110.242 110.242 114.339 -4.097 RESID 166 (N): HA 4.406 4.406 4.492 -0.086 RESID 166 (N): C 175.829 175.829 176.110 -0.281 RESID 166 (N): CA 51.700 51.700 52.959 -1.259 RESID 166 (N): CB 36.810 36.810 38.307 -1.497 RESID 166 (N): H 7.110 7.110 8.061 -0.951 RESID 167 (G): N 107.896 107.896 107.317 0.579 RESID 167 (G): C 174.016 174.016 174.191 -0.175 RESID 167 (G): CA 44.914 44.914 45.654 -0.739 RESID 167 (G): H 8.382 8.382 7.942 0.440 RESID 168 (L): N 118.313 118.313 121.240 -2.927 RESID 168 (L): HA 4.056 4.056 3.967 0.089 RESID 168 (L): C 175.183 175.183 176.769 -1.586 RESID 168 (L): CA 55.870 55.870 54.534 1.336 RESID 168 (L): CB 40.912 40.912 42.226 -1.314 RESID 168 (L): H 7.253 7.253 7.385 -0.132 RESID 169 (V): HA 4.140 4.140 4.312 -0.172 RESID 169 (V): C 175.014 175.014 175.471 -0.457 RESID 169 (V): CA 62.028 62.028 62.963 -0.935 RESID 169 (V): CB 31.514 31.514 32.009 -0.495 RESID 170 (L): N 130.247 130.247 126.966 3.281 RESID 170 (L): HA 4.730 4.730 4.820 -0.090 RESID 170 (L): CA 53.221 53.221 53.355 -0.134 RESID 170 (L): CB 41.853 41.853 44.004 -2.151 RESID 170 (L): H 8.994 8.994 8.717 0.277 RESID 171 (H): HA 4.565 4.565 5.386 -0.821 RESID 171 (H): CA 55.528 55.528 55.274 0.254 RESID 172 (N): N 125.325 125.325 122.799 2.526 RESID 172 (N): HA 4.714 4.714 4.357 0.357 RESID 172 (N): CA 55.849 55.849 52.389 3.460 RESID 172 (N): H 7.857 7.857 8.190 -0.333 N HA C CA CB H RESID 3 (A): -4.437 -0.302 0.623 0.644 2.306 -0.503 RESID 4 (R): -6.079 -0.099 -5.108 -0.747 1.746 -0.737 RESID 5 (D): -0.735 -0.067 0.124 -1.803 -1.272 0.602 RESID 6 (T): 1.416 -0.443 -0.807 0.699 0.163 0.208 RESID 7 (E): 3.770 -0.384 -0.313 0.800 0.055 -0.441 RESID 8 (V): -5.614 -0.004 0.085 -0.385 -0.842 0.272 RESID 9 (Y): -4.857 0.026 0.389 0.396 0.267 -1.687 RESID 10 (Y): 1.379 0.403 -1.078 -0.056 -0.547 -0.554 RESID 11 (E): -1.378 -0.082 0.577 -1.431 -0.325 0.567 RESID 12 (N): 3.423 -0.458 4.607 1.675 0.158 -0.323 RESID 13 (D): -3.468 -0.262 ----- -1.900 0.105 -0.219 RESID 14 (T): ----- 0.517 0.088 -2.845 2.200 ----- RESID 15 (V): 3.067 -0.172 0.599 0.454 -1.417 0.834 RESID 16 (P): ----- -0.721 -0.300 -0.338 0.587 ----- RESID 17 (H): -1.981 -0.511 -1.295 -0.451 -2.736 -0.605 RESID 18 (M): -3.558 0.165 0.517 -0.277 0.437 -0.647 RESID 19 (E): -4.400 0.055 -0.277 -0.410 -0.913 -0.627 RESID 20 (S): 0.795 -0.049 -0.121 -0.958 0.714 0.044 RESID 21 (I): -5.879 0.368 -0.811 -2.499 0.292 -0.172 RESID 22 (E): 1.755 -0.458 -0.824 -0.192 0.889 -0.829 RESID 23 (E): 3.522 -0.238 -0.059 0.375 -0.387 -0.567 RESID 24 (M): 2.770 -0.391 -0.225 2.078 0.514 0.448 RESID 25 (Y): -2.040 -0.360 -0.670 0.708 1.354 -0.150 RESID 26 (S): -0.864 -0.211 0.848 0.479 0.310 0.161 RESID 27 (K): -0.939 -0.119 0.367 -0.264 -0.028 0.157 RESID 28 (Y): -0.534 -0.272 0.088 2.724 -0.314 -0.049 RESID 29 (A): 6.464 -0.376 2.661 0.575 -0.445 0.914 RESID 30 (S): -1.034 -0.410 0.208 0.579 -0.669 -0.467 RESID 31 (M): -0.876 -0.252 -0.420 0.278 0.684 -0.643 RESID 32 (N): -0.284 -0.109 0.322 0.394 0.105 0.362 RESID 33 (G): 1.115 ----- -2.382 -0.469 ----- 0.030 RESID 34 (E): -6.720 -0.119 0.146 -1.461 2.193 -0.894 RESID 35 (L): -0.519 0.104 -0.141 0.333 -0.374 0.172 RESID 36 (P): ----- 0.710 0.855 0.596 -0.769 ----- RESID 37 (F): 7.118 -0.313 -2.489 0.892 0.874 0.338 RESID 38 (D): 6.002 -0.634 -1.227 -0.104 -1.558 0.097 RESID 39 (N): 4.906 -0.006 -0.632 -0.305 -1.349 -1.225 RESID 40 (G): 5.266 ----- 0.994 -0.047 ----- 0.749 RESID 41 (Y): 6.212 -0.103 -1.091 0.073 0.652 0.558 RESID 42 (A): -0.198 0.557 1.248 -0.236 1.231 0.014 RESID 43 (V): -0.032 -0.251 0.160 -0.106 1.303 0.180 RESID 44 (P): ----- -0.219 -0.753 -0.203 0.196 ----- RESID 45 (L): -6.354 -0.299 -0.751 -0.765 0.278 -1.285 RESID 46 (D): -0.991 -0.033 -0.687 0.202 -0.213 -0.384 RESID 47 (N): 1.155 -0.065 -0.922 -0.217 0.692 -0.519 RESID 48 (V): 1.660 -0.364 -0.225 0.239 0.129 0.409 RESID 49 (F): -0.155 -0.315 0.300 0.046 -0.694 -0.053 RESID 50 (V): -3.241 0.252 1.355 -1.337 -0.496 -0.235 RESID 51 (Y): -2.449 0.016 -0.629 -1.085 0.257 0.153 RESID 52 (T): 1.658 -0.144 -2.229 -0.587 -0.118 -0.203 RESID 53 (L): 2.680 -0.339 -0.045 -0.131 -0.276 0.162 RESID 54 (D): 0.738 -0.020 -0.487 -0.385 0.041 0.145 RESID 55 (I): -0.445 -0.350 -0.112 1.833 0.931 -0.240 RESID 56 (A): 0.419 -0.017 -0.035 0.156 -0.363 0.003 RESID 57 (S): -3.069 -0.064 0.697 -0.180 1.157 -0.608 RESID 58 (G): 2.576 ----- -0.622 0.294 ----- 0.233 RESID 59 (E): -0.538 -0.225 -0.214 1.724 0.166 -0.003 RESID 60 (I): -2.077 0.405 -0.147 -0.843 0.182 -0.363 RESID 61 (K): -2.329 -0.089 0.028 0.094 0.226 -0.334 RESID 62 (K): -0.369 0.491 0.759 0.207 0.299 -0.019 RESID 63 (T): 0.796 -0.020 -0.847 0.263 -1.174 -0.038 RESID 64 (R): 1.530 -0.434 1.359 0.955 0.854 -0.812 RESID 65 (A): 0.442 -0.086 0.426 0.207 -0.310 -0.205 RESID 66 (S): -2.617 -0.021 0.824 0.129 0.228 0.137 RESID 67 (Y): 1.742 -0.210 -0.917 1.238 1.051 -0.138 RESID 68 (I): 0.154 0.465 -1.470 -0.896 1.375 0.087 RESID 69 (Y): 2.676 0.444 0.406 -0.979 0.601 -0.105 RESID 70 (R): 0.016 0.029 -1.011 -0.112 -0.312 0.046 RESID 71 (E): -3.261 -0.219 -0.530 0.001 -0.875 -0.361 RESID 72 (K): 3.307 -0.329 0.816 1.483 -0.755 0.266 RESID 73 (V): -1.827 0.060 -0.213 0.131 0.945 -0.527 RESID 74 (E): -0.409 -0.185 1.408 2.150 0.728 -0.473 RESID 75 (K): -1.139 -0.035 -0.228 0.792 1.878 0.286 RESID 76 (L): -7.933 -0.198 -0.006 -0.906 -1.605 -0.786 RESID 77 (I): -1.968 -0.225 0.261 -0.866 -1.954 0.015 RESID 78 (E): -1.960 -0.171 -0.127 -0.268 0.332 0.321 RESID 79 (I): 2.870 -0.243 0.005 0.520 0.075 0.206 RESID 80 (K): -0.168 -0.399 0.265 0.445 -1.404 -0.248 RESID 81 (L): -0.938 0.305 2.461 0.013 -0.900 -0.610 RESID 82 (S): 2.091 -0.101 -0.762 0.341 -0.585 0.779 RESID 83 (S): -0.788 -0.303 0.059 -0.921 -0.019 -0.508 RESID 84 (G): -1.735 ----- 0.179 -0.557 ----- -0.017 RESID 85 (Y): -2.627 0.108 -0.317 -1.534 -0.071 -0.882 RESID 86 (S): -4.250 0.142 0.038 0.128 -0.416 0.627 RESID 87 (L): -0.627 -0.249 -2.435 -0.155 -0.679 -0.324 RESID 88 (K): -0.132 0.093 0.242 0.470 -0.230 -0.036 RESID 89 (V): -6.720 0.243 -0.132 -0.865 1.593 -0.362 RESID 90 (T): -4.174 -0.288 -1.298 0.374 -0.512 -0.060 RESID 91 (P): ----- -0.114 -2.101 1.225 0.713 ----- RESID 92 (S): -6.968 0.223 -1.107 -1.593 0.674 -0.531 RESID 93 (H): 3.733 -0.200 0.465 1.124 2.541 0.241 RESID 94 (P): ----- -0.270 -0.105 -0.179 0.328 ----- RESID 95 (V): 3.392 0.019 -1.599 0.841 0.457 0.768 RESID 96 (L): 1.695 0.020 -1.122 0.882 -1.099 -0.336 RESID 97 (L): 1.043 0.301 1.593 -1.016 0.065 -0.107 RESID 98 (F): -5.191 -0.319 1.575 -0.308 -1.389 -0.513 RESID 99 (R): 4.653 -0.082 -0.912 0.900 1.268 0.605 RESID 100 (D): 4.149 0.010 0.008 -0.485 -1.872 0.041 RESID 101 (G): 1.106 ----- 0.461 -0.675 ----- -1.480 RESID 102 (L): -0.824 0.155 0.254 -0.460 0.227 -0.417 RESID 103 (Q): 0.585 -0.188 -0.269 0.779 1.410 0.436 RESID 104 (W): 0.164 -0.441 0.720 -0.526 -1.196 -0.269 RESID 105 (V): 4.555 -0.000 -0.895 0.427 1.052 0.456 RESID 106 (P): ----- -0.634 -0.005 0.723 0.054 ----- RESID 107 (A): -0.997 -0.079 -0.818 0.716 1.360 0.121 RESID 108 (A): -5.131 -0.172 -0.335 -0.008 0.338 0.605 RESID 109 (E): -0.699 -0.186 0.219 -0.275 -0.499 0.316 RESID 110 (V): 3.115 -0.357 -1.364 0.588 -1.405 0.115 RESID 111 (K): 2.420 0.021 -0.394 0.400 1.207 0.393 RESID 112 (P): ----- -0.411 0.007 -0.104 -0.340 ----- RESID 113 (G): 1.765 ----- 1.178 0.211 ----- 0.619 RESID 114 (D): -0.710 0.096 -1.366 0.445 0.936 0.369 RESID 115 (V): -0.957 -0.214 -0.832 -0.197 0.363 0.685 RESID 116 (V): -0.885 -0.144 0.034 0.022 -0.104 -0.263 RESID 117 (V): 1.676 -0.214 -0.288 0.836 0.471 -0.595 RESID 118 (G): 1.327 ----- 0.440 -1.627 ----- 0.173 RESID 119 (V): -3.292 0.189 1.380 0.850 -1.576 0.547 RESID 120 (R): -1.518 -0.171 ----- 0.173 0.902 -0.705 RESID 122 (E): ----- -0.236 0.091 -0.297 0.496 ----- RESID 123 (V): 0.766 -0.402 -0.675 0.817 -0.692 -0.022 RESID 124 (L): ----- -0.444 ----- -0.161 -0.715 ----- RESID 125 (R): -1.442 0.096 ----- -0.783 0.381 -0.463 RESID 128 (I): ----- 0.142 0.294 -0.217 0.558 ----- RESID 129 (I): 0.018 -0.188 -0.426 1.322 0.603 -0.140 RESID 130 (S): -1.454 -0.125 -0.191 0.102 0.862 -0.326 RESID 131 (K): -4.559 -0.226 ----- 0.733 0.076 -0.239 RESID 132 (G): 2.766 ----- -0.804 0.220 ----- -0.251 RESID 133 (E): 2.262 -0.401 0.135 0.679 -2.200 -0.626 RESID 134 (L): ----- -0.064 0.369 0.917 -2.254 ----- RESID 135 (E): 2.083 -0.369 -0.389 0.290 -0.482 -0.132 RESID 136 (F): 3.940 -0.229 0.106 -0.615 -2.308 -0.132 RESID 137 (H): 2.870 -0.291 0.535 0.055 2.279 0.102 RESID 138 (E): 0.645 -0.316 0.438 1.507 -0.016 -0.268 RESID 139 (V): -1.827 0.049 1.226 -0.456 -0.074 0.311 RESID 140 (S): 3.947 0.031 -0.173 0.483 0.651 0.554 RESID 141 (S): -0.786 -0.287 -0.710 0.483 0.022 0.001 RESID 142 (V): 2.178 -0.346 0.561 1.418 -0.691 -0.096 RESID 143 (R): 1.631 0.025 -0.547 0.072 0.449 -0.133 RESID 144 (I): 0.139 -0.009 0.025 -1.358 -0.271 -0.105 RESID 145 (I): 0.326 -0.081 0.668 -0.211 -0.704 0.160 RESID 146 (D): -1.402 -0.700 -0.410 1.369 0.488 -0.327 RESID 147 (Y): 1.691 0.142 -1.806 0.238 3.701 0.388 RESID 148 (N): 1.664 0.071 0.197 -0.567 -0.293 0.482 RESID 149 (N): 1.085 -0.723 0.428 -0.238 -1.075 -0.371 RESID 150 (W): 0.086 -0.487 0.723 -0.486 1.546 0.915 RESID 151 (V): 6.593 0.058 -0.380 -0.013 0.161 0.709 RESID 152 (Y): -1.663 -0.119 1.625 1.802 3.993 -0.346 RESID 153 (D): -4.412 0.122 ----- 0.217 -0.300 0.067 RESID 154 (L): 1.991 0.171 -0.849 0.195 -0.127 -0.901 RESID 155 (V): -4.025 -0.719 -2.914 4.339 -0.588 -1.040 RESID 156 (I): 1.267 -0.129 ----- -0.802 -0.609 -0.276 RESID 157 (P): ----- -0.449 -0.127 0.463 0.246 ----- RESID 158 (E): -4.624 -0.302 0.458 1.937 -0.213 -0.227 RESID 159 (T): ----- -0.152 ----- -0.258 -1.040 ----- RESID 160 (H): ----- 0.213 ----- -1.472 -0.338 ----- RESID 161 (N): -1.402 -0.261 -0.370 0.991 0.361 -0.272 RESID 162 (F): 1.691 -0.077 -1.350 0.354 -0.426 -0.303 RESID 163 (I): -1.053 -0.367 0.346 0.755 -2.586 -0.166 RESID 164 (A): 2.207 -0.184 -0.053 1.120 -0.370 0.157 RESID 165 (P): ----- -0.248 -0.852 0.322 -0.278 ----- RESID 166 (N): -4.097 -0.086 -0.281 -1.259 -1.497 -0.951 RESID 167 (G): 0.579 ----- -0.175 -0.739 ----- 0.440 RESID 168 (L): -2.927 0.089 -1.586 1.336 -1.314 -0.132 RESID 169 (V): ----- -0.172 -0.457 -0.935 -0.495 ----- RESID 170 (L): 3.281 -0.090 ----- -0.134 -2.151 0.277 RESID 171 (H): ----- -0.821 ----- 0.254 ----- ----- RESID 172 (N): 2.526 0.357 ----- 3.460 ----- -0.333 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 150 Average Difference: 0.105 +/- 3.012 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 177 Average Difference: 0.108 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 156 Average Difference: 0.141 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 168 Average Difference: -0.109 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 157 Average Difference: -0.019 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 150 Average Difference: 0.092 +/- 0.483 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.722 -0.919 RESID 2 (F): HA 5.594 5.594 5.427 0.167 RESID 2 (F): C 176.334 176.334 175.427 0.907 RESID 2 (F): CA 54.534 54.534 54.809 -0.275 RESID 2 (F): CB 42.569 42.569 42.631 -0.062 RESID 2 (F): H 9.028 9.028 8.530 0.498 RESID 3 (A): N 117.936 117.936 122.601 -4.665 RESID 3 (A): HA 4.203 4.203 4.506 -0.303 RESID 3 (A): C 179.467 179.467 178.922 0.545 RESID 3 (A): CA 53.158 53.158 52.602 0.556 RESID 3 (A): CB 21.790 21.790 19.576 2.214 RESID 3 (A): H 8.153 8.153 8.627 -0.474 RESID 4 (R): N 117.304 117.304 122.418 -5.114 RESID 4 (R): HA 4.126 4.126 4.213 -0.087 RESID 4 (R): C 172.291 172.291 177.734 -5.443 RESID 4 (R): CA 58.125 58.125 58.566 -0.440 RESID 4 (R): CB 31.551 31.551 29.508 2.043 RESID 4 (R): H 8.087 8.087 8.731 -0.644 RESID 5 (D): N 114.648 114.648 118.648 -4.000 RESID 5 (D): HA 4.624 4.624 4.669 -0.045 RESID 5 (D): C 176.340 176.340 176.876 -0.536 RESID 5 (D): CA 52.670 52.670 56.297 -3.627 RESID 5 (D): CB 39.353 39.353 40.640 -1.287 RESID 5 (D): H 8.575 8.575 8.102 0.473 RESID 6 (T): N 119.375 119.375 116.978 2.397 RESID 6 (T): HA 3.892 3.892 4.413 -0.521 RESID 6 (T): C 173.480 173.480 174.227 -0.747 RESID 6 (T): CA 64.915 64.915 64.052 0.864 RESID 6 (T): CB 69.832 69.832 69.550 0.282 RESID 6 (T): H 7.839 7.839 7.663 0.176 RESID 7 (E): N 129.415 129.415 125.498 3.917 RESID 7 (E): HA 4.365 4.365 4.829 -0.464 RESID 7 (E): C 175.101 175.101 175.245 -0.144 RESID 7 (E): CA 56.940 56.940 55.738 1.202 RESID 7 (E): CB 30.968 30.968 31.287 -0.319 RESID 7 (E): H 8.486 8.486 8.399 0.087 RESID 8 (V): N 115.414 115.414 120.160 -4.746 RESID 8 (V): HA 4.591 4.591 4.507 0.084 RESID 8 (V): C 173.395 173.395 173.410 -0.015 RESID 8 (V): CA 60.165 60.165 61.248 -1.083 RESID 8 (V): CB 35.368 35.368 37.094 -1.726 RESID 8 (V): H 8.822 8.822 8.843 -0.021 RESID 9 (Y): N 120.860 120.860 127.096 -6.236 RESID 9 (Y): HA 5.606 5.606 5.457 0.149 RESID 9 (Y): C 174.443 174.443 173.831 0.612 RESID 9 (Y): CA 56.104 56.104 55.896 0.208 RESID 9 (Y): CB 41.601 41.601 41.299 0.302 RESID 9 (Y): H 7.022 7.022 8.717 -1.695 RESID 10 (Y): N 123.826 123.826 122.935 0.891 RESID 10 (Y): HA 5.107 5.107 5.002 0.105 RESID 10 (Y): C 171.645 171.645 172.660 -1.015 RESID 10 (Y): CA 55.883 55.883 55.716 0.167 RESID 10 (Y): CB 39.757 39.757 40.492 -0.735 RESID 10 (Y): H 8.238 8.238 9.040 -0.802 RESID 11 (E): N 117.049 117.049 118.200 -1.151 RESID 11 (E): HA 5.202 5.202 5.044 0.158 RESID 11 (E): C 175.621 175.621 174.768 0.853 RESID 11 (E): CA 53.583 53.583 54.947 -1.364 RESID 11 (E): CB 33.741 33.741 34.040 -0.299 RESID 11 (E): H 9.475 9.475 8.843 0.632 RESID 12 (N): N 124.309 124.309 120.470 3.839 RESID 12 (N): HA 5.083 5.083 5.488 -0.405 RESID 12 (N): C 178.865 178.865 174.317 4.548 RESID 12 (N): CA 54.681 54.681 52.645 2.036 RESID 12 (N): CB 42.562 42.562 42.340 0.222 RESID 12 (N): H 8.557 8.557 8.675 -0.118 RESID 13 (D): N 118.202 118.202 122.660 -4.458 RESID 13 (D): HA 4.196 4.196 4.414 -0.218 RESID 13 (D): CA 53.719 53.719 55.373 -1.654 RESID 13 (D): CB 40.520 40.520 40.206 0.314 RESID 13 (D): H 9.156 9.156 9.277 -0.121 RESID 14 (T): HA 4.447 4.447 3.799 0.648 RESID 14 (T): C 173.920 173.920 173.123 0.797 RESID 14 (T): CA 61.183 61.183 64.044 -2.861 RESID 14 (T): CB 70.379 70.379 67.731 2.648 RESID 15 (V): N 123.244 123.244 119.368 3.876 RESID 15 (V): HA 4.418 4.418 4.692 -0.274 RESID 15 (V): C 173.932 173.932 173.548 0.384 RESID 15 (V): CA 59.552 59.552 58.697 0.855 RESID 15 (V): CB 33.700 33.700 35.675 -1.975 RESID 15 (V): H 8.813 8.813 7.906 0.907 RESID 16 (P): HA 4.415 4.415 4.863 -0.448 RESID 16 (P): C 175.734 175.734 175.995 -0.261 RESID 16 (P): CA 62.178 62.178 62.500 -0.322 RESID 16 (P): CB 33.102 33.102 32.379 0.723 RESID 17 (H): N 118.014 118.014 120.274 -2.260 RESID 17 (H): HA 4.254 4.254 4.754 -0.500 RESID 17 (H): C 172.199 172.199 173.919 -1.720 RESID 17 (H): CA 54.860 54.860 54.696 0.164 RESID 17 (H): CB 31.029 31.029 32.747 -1.718 RESID 17 (H): H 8.403 8.403 8.904 -0.501 RESID 18 (M): N 120.500 120.500 124.444 -3.944 RESID 18 (M): HA 5.456 5.456 5.304 0.152 RESID 18 (M): C 174.777 174.777 174.237 0.540 RESID 18 (M): CA 55.153 55.153 55.350 -0.197 RESID 18 (M): CB 34.844 34.844 34.532 0.312 RESID 18 (M): H 8.018 8.018 8.645 -0.627 RESID 19 (E): N 119.849 119.849 124.041 -4.192 RESID 19 (E): HA 4.818 4.818 4.895 -0.077 RESID 19 (E): C 174.613 174.613 174.191 0.422 RESID 19 (E): CA 54.070 54.070 54.579 -0.509 RESID 19 (E): CB 31.905 31.905 33.570 -1.665 RESID 19 (E): H 8.171 8.171 9.116 -0.945 RESID 20 (S): N 115.550 115.550 114.887 0.663 RESID 20 (S): HA 4.633 4.633 4.709 -0.076 RESID 20 (S): C 176.247 176.247 176.239 0.008 RESID 20 (S): CA 58.311 58.311 58.730 -0.419 RESID 20 (S): CB 64.446 64.446 64.203 0.243 RESID 20 (S): H 8.758 8.758 8.543 0.215 RESID 21 (I): N 121.052 121.052 126.769 -5.717 RESID 21 (I): HA 4.077 4.077 3.627 0.450 RESID 21 (I): C 175.552 175.552 176.361 -0.809 RESID 21 (I): CA 60.815 60.815 63.314 -2.499 RESID 21 (I): CB 38.198 38.198 37.769 0.429 RESID 21 (I): H 8.835 8.835 8.860 -0.025 RESID 22 (E): N 120.365 120.365 118.823 1.542 RESID 22 (E): HA 3.592 3.592 3.980 -0.388 RESID 22 (E): C 178.128 178.128 178.910 -0.782 RESID 22 (E): CA 59.058 59.058 59.529 -0.471 RESID 22 (E): CB 29.760 29.760 28.756 1.004 RESID 22 (E): H 7.234 7.234 8.361 -1.127 RESID 23 (E): N 123.307 123.307 119.952 3.355 RESID 23 (E): HA 3.969 3.969 4.142 -0.173 RESID 23 (E): C 178.824 178.824 179.175 -0.351 RESID 23 (E): CA 59.207 59.207 58.897 0.310 RESID 23 (E): CB 29.233 29.233 29.691 -0.458 RESID 23 (E): H 7.569 7.569 8.179 -0.610 RESID 24 (M): N 122.370 122.370 119.027 3.343 RESID 24 (M): HA 3.897 3.897 4.356 -0.459 RESID 24 (M): C 177.832 177.832 178.004 -0.172 RESID 24 (M): CA 60.181 60.181 59.092 1.089 RESID 24 (M): CB 32.355 32.355 32.580 -0.225 RESID 24 (M): H 8.068 8.068 7.535 0.533 RESID 25 (Y): N 118.892 118.892 121.047 -2.155 RESID 25 (Y): HA 3.698 3.698 4.008 -0.310 RESID 25 (Y): C 176.770 176.770 177.569 -0.799 RESID 25 (Y): CA 62.577 62.577 61.801 0.776 RESID 25 (Y): CB 39.512 39.512 38.346 1.167 RESID 25 (Y): H 8.677 8.677 8.761 -0.084 RESID 26 (S): N 112.843 112.843 113.325 -0.482 RESID 26 (S): HA 4.006 4.006 4.203 -0.197 RESID 26 (S): C 177.237 177.237 176.764 0.473 RESID 26 (S): CA 61.683 61.683 60.955 0.728 RESID 26 (S): CB 62.995 62.995 62.829 0.166 RESID 26 (S): H 8.145 8.145 8.428 -0.283 RESID 27 (K): N 121.857 121.857 122.177 -0.320 RESID 27 (K): HA 3.806 3.806 4.022 -0.216 RESID 27 (K): C 179.315 179.315 178.817 0.498 RESID 27 (K): CA 59.341 59.341 59.285 0.056 RESID 27 (K): CB 32.216 32.216 32.556 -0.340 RESID 27 (K): H 7.801 7.801 7.503 0.298 RESID 28 (Y): N 117.347 117.347 118.411 -1.064 RESID 28 (Y): HA 3.974 3.974 4.246 -0.272 RESID 28 (Y): C 178.072 178.072 177.878 0.194 RESID 28 (Y): CA 63.495 63.495 61.488 2.007 RESID 28 (Y): CB 37.825 37.825 38.400 -0.575 RESID 28 (Y): H 7.996 7.996 8.530 -0.534 RESID 29 (A): N 126.231 126.231 119.839 6.392 RESID 29 (A): HA 3.791 3.791 3.954 -0.163 RESID 29 (A): C 181.180 181.180 178.726 2.454 RESID 29 (A): CA 55.167 55.167 54.761 0.406 RESID 29 (A): CB 17.622 17.622 17.765 -0.143 RESID 29 (A): H 9.434 9.434 8.606 0.828 RESID 30 (S): N 111.894 111.894 112.755 -0.861 RESID 30 (S): HA 4.062 4.062 4.313 -0.251 RESID 30 (S): C 174.893 174.893 176.039 -1.146 RESID 30 (S): CA 61.078 61.078 60.302 0.776 RESID 30 (S): CB 62.944 62.944 63.227 -0.283 RESID 30 (S): H 7.204 7.204 7.566 -0.362 RESID 31 (M): N 118.043 118.043 119.807 -1.764 RESID 31 (M): HA 4.210 4.210 4.259 -0.049 RESID 31 (M): C 176.955 176.955 177.678 -0.723 RESID 31 (M): CA 58.001 58.001 58.266 -0.265 RESID 31 (M): CB 35.017 35.017 33.631 1.386 RESID 31 (M): H 6.932 6.932 7.754 -0.822 RESID 32 (N): N 115.159 115.159 114.310 0.849 RESID 32 (N): HA 4.787 4.787 4.858 -0.071 RESID 32 (N): C 176.257 176.257 175.672 0.585 RESID 32 (N): CA 53.266 53.266 52.703 0.563 RESID 32 (N): CB 39.912 39.912 39.885 0.027 RESID 32 (N): H 8.651 8.651 8.136 0.515 RESID 33 (G): N 110.477 110.477 109.342 1.135 RESID 33 (G): C 169.958 169.958 172.435 -2.477 RESID 33 (G): CA 44.388 44.388 44.824 -0.436 RESID 33 (G): H 7.592 7.592 7.436 0.156 RESID 34 (E): N 113.563 113.563 120.556 -6.993 RESID 34 (E): HA 5.028 5.028 4.949 0.079 RESID 34 (E): C 175.936 175.936 175.884 0.052 RESID 34 (E): CA 54.112 54.112 55.334 -1.222 RESID 34 (E): CB 34.125 34.125 31.484 2.641 RESID 34 (E): H 7.595 7.595 8.457 -0.862 RESID 35 (L): N 125.347 125.347 126.567 -1.220 RESID 35 (L): HA 5.102 5.102 4.856 0.246 RESID 35 (L): C 174.253 174.253 174.814 -0.561 RESID 35 (L): CA 52.102 52.102 51.859 0.243 RESID 35 (L): CB 43.977 43.977 43.094 0.883 RESID 35 (L): H 9.367 9.367 9.107 0.260 RESID 36 (P): HA 4.371 4.371 4.076 0.295 RESID 36 (P): C 176.558 176.558 175.766 0.792 RESID 36 (P): CA 63.039 63.039 62.615 0.424 RESID 36 (P): CB 31.452 31.452 32.228 -0.776 RESID 37 (F): N 126.409 126.409 121.832 4.577 RESID 37 (F): HA 4.288 4.288 4.633 -0.345 RESID 37 (F): C 173.457 173.457 176.769 -3.312 RESID 37 (F): CA 57.970 57.970 56.834 1.136 RESID 37 (F): CB 43.043 43.043 42.688 0.355 RESID 37 (F): H 8.238 8.238 8.077 0.161 RESID 38 (D): N 127.811 127.811 123.559 4.252 RESID 38 (D): HA 3.798 3.798 4.394 -0.596 RESID 38 (D): C 175.643 175.643 176.996 -1.353 RESID 38 (D): CA 56.400 56.400 56.962 -0.562 RESID 38 (D): CB 39.306 39.306 40.882 -1.576 RESID 38 (D): H 8.458 8.458 8.779 -0.321 RESID 39 (N): N 121.911 121.911 115.044 6.867 RESID 39 (N): HA 4.937 4.937 4.853 0.084 RESID 39 (N): C 174.420 174.420 175.077 -0.657 RESID 39 (N): CA 53.242 53.242 53.628 -0.386 RESID 39 (N): CB 39.184 39.184 40.242 -1.058 RESID 39 (N): H 7.967 7.967 8.900 -0.933 RESID 40 (G): N 110.954 110.954 104.833 6.121 RESID 40 (G): C 172.869 172.869 172.036 0.833 RESID 40 (G): CA 45.774 45.774 45.717 0.057 RESID 40 (G): H 8.536 8.536 7.656 0.880 RESID 41 (Y): N 126.116 126.116 120.135 5.981 RESID 41 (Y): HA 5.242 5.242 5.484 -0.242 RESID 41 (Y): C 172.543 172.543 173.497 -0.954 RESID 41 (Y): CA 57.343 57.343 56.901 0.442 RESID 41 (Y): CB 44.523 44.523 43.984 0.539 RESID 41 (Y): H 8.745 8.745 8.365 0.380 RESID 42 (A): N 120.696 120.696 121.307 -0.611 RESID 42 (A): HA 5.957 5.957 5.289 0.668 RESID 42 (A): C 176.157 176.157 174.855 1.302 RESID 42 (A): CA 50.071 50.071 50.223 -0.152 RESID 42 (A): CB 24.628 24.628 23.137 1.491 RESID 42 (A): H 9.509 9.509 9.328 0.181 RESID 43 (V): N 120.797 120.797 121.848 -1.051 RESID 43 (V): HA 4.808 4.808 5.027 -0.219 RESID 43 (V): C 174.184 174.184 174.239 -0.055 RESID 43 (V): CA 57.765 57.765 58.333 -0.568 RESID 43 (V): CB 35.832 35.832 35.162 0.670 RESID 43 (V): H 9.009 9.009 8.875 0.134 RESID 44 (P): HA 4.293 4.293 4.617 -0.324 RESID 44 (P): C 175.112 175.112 175.847 -0.735 RESID 44 (P): CA 62.372 62.372 62.705 -0.333 RESID 44 (P): CB 32.388 32.388 32.251 0.138 RESID 45 (L): N 117.422 117.422 124.510 -7.088 RESID 45 (L): HA 4.105 4.105 4.621 -0.516 RESID 45 (L): C 175.115 175.115 176.235 -1.120 RESID 45 (L): CA 53.075 53.075 53.517 -0.442 RESID 45 (L): CB 44.323 44.323 43.962 0.362 RESID 45 (L): H 7.239 7.239 8.106 -0.867 RESID 46 (D): N 120.030 120.030 120.246 -0.216 RESID 46 (D): HA 4.648 4.648 4.701 -0.053 RESID 46 (D): C 175.048 175.048 175.680 -0.632 RESID 46 (D): CA 53.397 53.397 53.620 -0.223 RESID 46 (D): CB 43.053 43.053 42.521 0.532 RESID 46 (D): H 7.998 7.998 8.519 -0.521 RESID 47 (N): N 120.126 120.126 120.109 0.017 RESID 47 (N): HA 4.027 4.027 4.084 -0.057 RESID 47 (N): C 172.880 172.880 173.795 -0.915 RESID 47 (N): CA 54.059 54.059 54.270 -0.212 RESID 47 (N): CB 38.245 38.245 38.147 0.098 RESID 47 (N): H 8.182 8.182 8.698 -0.516 RESID 48 (V): N 118.757 118.757 117.168 1.589 RESID 48 (V): HA 4.513 4.513 4.988 -0.475 RESID 48 (V): C 174.644 174.644 174.835 -0.191 RESID 48 (V): CA 62.134 62.134 61.224 0.910 RESID 48 (V): CB 32.769 32.769 32.569 0.200 RESID 48 (V): H 7.875 7.875 7.694 0.181 RESID 49 (F): N 125.701 125.701 125.917 -0.216 RESID 49 (F): HA 5.141 5.141 5.516 -0.375 RESID 49 (F): C 174.588 174.588 174.663 -0.075 RESID 49 (F): CA 56.307 56.307 56.138 0.169 RESID 49 (F): CB 42.885 42.885 43.306 -0.421 RESID 49 (F): H 9.091 9.091 9.248 -0.157 RESID 50 (V): N 111.497 111.497 112.319 -0.822 RESID 50 (V): HA 4.792 4.792 4.665 0.127 RESID 50 (V): C 175.105 175.105 174.033 1.072 RESID 50 (V): CA 58.748 58.748 59.924 -1.176 RESID 50 (V): CB 34.786 34.786 35.928 -1.141 RESID 50 (V): H 8.945 8.945 9.182 -0.237 RESID 51 (Y): N 118.900 118.900 124.629 -5.729 RESID 51 (Y): HA 5.153 5.153 5.025 0.128 RESID 51 (Y): C 174.963 174.963 174.957 0.006 RESID 51 (Y): CA 58.434 58.434 59.814 -1.380 RESID 51 (Y): CB 40.458 40.458 39.256 1.202 RESID 51 (Y): H 9.307 9.307 9.040 0.267 RESID 52 (T): N 115.444 115.444 121.874 -6.430 RESID 52 (T): HA 4.646 4.646 4.802 -0.156 RESID 52 (T): C 170.084 170.084 172.223 -2.139 RESID 52 (T): CA 59.514 59.514 60.267 -0.753 RESID 52 (T): CB 70.842 70.842 71.915 -1.073 RESID 52 (T): H 9.094 9.094 9.140 -0.046 RESID 53 (L): N 128.005 128.005 126.119 1.886 RESID 53 (L): HA 4.849 4.849 5.154 -0.305 RESID 53 (L): C 175.438 175.438 175.324 0.114 RESID 53 (L): CA 53.344 53.344 53.149 0.195 RESID 53 (L): CB 45.361 45.361 45.876 -0.514 RESID 53 (L): H 8.769 8.769 8.702 0.067 RESID 54 (D): N 127.245 127.245 125.981 1.264 RESID 54 (D): HA 4.803 4.803 4.759 0.044 RESID 54 (D): C 176.380 176.380 176.778 -0.398 RESID 54 (D): CA 52.635 52.635 53.211 -0.576 RESID 54 (D): CB 41.425 41.425 41.839 -0.414 RESID 54 (D): H 8.862 8.862 8.904 -0.042 RESID 55 (I): N 123.723 123.723 125.520 -1.797 RESID 55 (I): HA 3.550 3.550 3.977 -0.427 RESID 55 (I): C 176.745 176.745 176.405 0.340 RESID 55 (I): CA 64.418 64.418 61.133 3.285 RESID 55 (I): CB 37.910 37.910 36.968 0.942 RESID 55 (I): H 8.411 8.411 8.816 -0.405 RESID 56 (A): N 122.180 122.180 121.453 0.727 RESID 56 (A): HA 4.197 4.197 4.223 -0.026 RESID 56 (A): C 178.897 178.897 178.445 0.452 RESID 56 (A): CA 54.531 54.531 53.816 0.715 RESID 56 (A): CB 18.680 18.680 19.411 -0.731 RESID 56 (A): H 8.176 8.176 8.073 0.103 RESID 57 (S): N 109.857 109.857 111.996 -2.139 RESID 57 (S): HA 4.494 4.494 4.602 -0.108 RESID 57 (S): C 176.008 176.008 175.006 1.002 RESID 57 (S): CA 58.195 58.195 58.085 0.110 RESID 57 (S): CB 65.489 65.489 64.833 0.656 RESID 57 (S): H 7.524 7.524 8.191 -0.667 RESID 58 (G): N 113.073 113.073 110.847 2.226 RESID 58 (G): C 173.226 173.226 173.872 -0.646 RESID 58 (G): CA 45.959 45.959 45.418 0.541 RESID 58 (G): H 8.529 8.529 8.108 0.421 RESID 59 (E): N 119.049 119.049 119.959 -0.910 RESID 59 (E): HA 4.358 4.358 4.376 -0.018 RESID 59 (E): C 175.149 175.149 175.794 -0.645 RESID 59 (E): CA 56.564 56.564 55.983 0.582 RESID 59 (E): CB 32.141 32.141 30.722 1.419 RESID 59 (E): H 7.716 7.716 8.001 -0.285 RESID 60 (I): N 123.022 123.022 124.885 -1.863 RESID 60 (I): HA 5.020 5.020 4.525 0.495 RESID 60 (I): C 175.430 175.430 176.441 -1.011 RESID 60 (I): CA 59.819 59.819 60.841 -1.022 RESID 60 (I): CB 38.821 38.821 38.306 0.515 RESID 60 (I): H 8.270 8.270 8.606 -0.336 RESID 61 (K): N 123.337 123.337 125.997 -2.660 RESID 61 (K): HA 4.784 4.784 4.644 0.140 RESID 61 (K): C 173.959 173.959 174.018 -0.059 RESID 61 (K): CA 54.059 54.059 53.903 0.156 RESID 61 (K): CB 35.950 35.950 35.783 0.167 RESID 61 (K): H 8.608 8.608 8.758 -0.150 RESID 62 (K): N 120.975 120.975 122.028 -1.053 RESID 62 (K): HA 5.009 5.009 5.181 -0.172 RESID 62 (K): C 176.663 176.663 176.002 0.661 RESID 62 (K): CA 55.296 55.296 55.194 0.102 RESID 62 (K): CB 34.274 34.274 34.205 0.069 RESID 62 (K): H 8.377 8.377 8.411 -0.034 RESID 63 (T): N 119.210 119.210 120.219 -1.009 RESID 63 (T): HA 4.789 4.789 4.878 -0.089 RESID 63 (T): C 171.618 171.618 172.627 -1.009 RESID 63 (T): CA 60.560 60.560 60.259 0.301 RESID 63 (T): CB 70.354 70.354 71.127 -0.773 RESID 63 (T): H 9.161 9.161 8.999 0.162 RESID 64 (R): N 123.382 123.382 122.065 1.317 RESID 64 (R): HA 4.334 4.334 4.702 -0.368 RESID 64 (R): C 176.315 176.315 175.338 0.977 RESID 64 (R): CA 56.264 56.264 54.717 1.547 RESID 64 (R): CB 31.797 31.797 30.347 1.450 RESID 64 (R): H 7.681 7.681 8.490 -0.809 RESID 65 (A): N 123.625 123.625 125.188 -1.563 RESID 65 (A): HA 4.729 4.729 4.649 0.080 RESID 65 (A): C 176.171 176.171 175.912 0.259 RESID 65 (A): CA 50.258 50.258 50.334 -0.076 RESID 65 (A): CB 20.725 20.725 20.485 0.240 RESID 65 (A): H 7.712 7.712 8.165 -0.453 RESID 66 (S): N 114.972 114.972 116.882 -1.910 RESID 66 (S): HA 4.431 4.431 4.513 -0.082 RESID 66 (S): C 174.716 174.716 173.773 0.943 RESID 66 (S): CA 59.415 59.415 58.886 0.529 RESID 66 (S): CB 64.509 64.509 64.344 0.166 RESID 66 (S): H 8.722 8.722 8.520 0.202 RESID 67 (Y): N 114.592 114.592 113.266 1.326 RESID 67 (Y): HA 5.009 5.009 5.286 -0.277 RESID 67 (Y): C 172.925 172.925 173.876 -0.951 RESID 67 (Y): CA 56.689 56.689 55.728 0.961 RESID 67 (Y): CB 41.056 41.056 40.025 1.031 RESID 67 (Y): H 6.904 6.904 7.109 -0.205 RESID 68 (I): N 118.500 118.500 118.195 0.305 RESID 68 (I): HA 5.028 5.028 4.595 0.433 RESID 68 (I): C 173.774 173.774 175.456 -1.682 RESID 68 (I): CA 59.757 59.757 60.759 -1.002 RESID 68 (I): CB 40.456 40.456 39.468 0.988 RESID 68 (I): H 8.740 8.740 8.804 -0.064 RESID 69 (Y): N 128.743 128.743 124.416 4.327 RESID 69 (Y): HA 5.947 5.947 5.566 0.381 RESID 69 (Y): C 173.785 173.785 173.654 0.131 RESID 69 (Y): CA 55.555 55.555 56.995 -1.440 RESID 69 (Y): CB 43.769 43.769 43.330 0.439 RESID 69 (Y): H 9.214 9.214 9.338 -0.124 RESID 70 (R): N 122.730 122.730 122.448 0.282 RESID 70 (R): HA 5.215 5.215 5.775 -0.560 RESID 70 (R): C 172.672 172.672 174.083 -1.411 RESID 70 (R): CA 53.893 53.893 54.578 -0.685 RESID 70 (R): CB 34.568 34.568 35.289 -0.721 RESID 70 (R): H 8.670 8.670 9.123 -0.453 RESID 71 (E): N 115.712 115.712 117.859 -2.147 RESID 71 (E): HA 4.787 4.787 5.078 -0.291 RESID 71 (E): C 173.914 173.914 174.378 -0.464 RESID 71 (E): CA 54.946 54.946 55.392 -0.446 RESID 71 (E): CB 33.208 33.208 34.130 -0.922 RESID 71 (E): H 8.130 8.130 9.337 -1.207 RESID 72 (K): N 125.480 125.480 121.674 3.806 RESID 72 (K): HA 4.271 4.271 4.455 -0.184 RESID 72 (K): C 176.524 176.524 176.091 0.433 RESID 72 (K): CA 56.247 56.247 54.860 1.387 RESID 72 (K): CB 32.695 32.695 33.436 -0.741 RESID 72 (K): H 8.631 8.631 8.433 0.198 RESID 73 (V): N 118.481 118.481 118.907 -0.426 RESID 73 (V): HA 4.605 4.605 4.615 -0.010 RESID 73 (V): C 174.990 174.990 174.964 0.026 RESID 73 (V): CA 59.921 59.921 60.317 -0.396 RESID 73 (V): CB 36.292 36.292 35.417 0.875 RESID 73 (V): H 8.097 8.097 8.556 -0.459 RESID 74 (E): N 120.820 120.820 122.520 -1.700 RESID 74 (E): HA 4.208 4.208 4.390 -0.182 RESID 74 (E): C 177.494 177.494 175.762 1.732 RESID 74 (E): CA 59.862 59.862 57.422 2.440 RESID 74 (E): CB 31.060 31.060 30.380 0.680 RESID 74 (E): H 8.321 8.321 8.914 -0.593 RESID 75 (K): N 117.911 117.911 118.750 -0.839 RESID 75 (K): HA 5.233 5.233 5.219 0.014 RESID 75 (K): C 175.100 175.100 175.019 0.081 RESID 75 (K): CA 55.133 55.133 54.788 0.345 RESID 75 (K): CB 36.248 36.248 35.042 1.206 RESID 75 (K): H 7.897 7.897 7.471 0.426 RESID 76 (L): N 116.247 116.247 124.041 -7.794 RESID 76 (L): HA 4.502 4.502 4.697 -0.195 RESID 76 (L): C 174.565 174.565 174.349 0.216 RESID 76 (L): CA 52.510 52.510 53.558 -1.048 RESID 76 (L): CB 45.587 45.587 47.456 -1.869 RESID 76 (L): H 8.211 8.211 8.837 -0.626 RESID 77 (I): N 119.377 119.377 120.749 -1.372 RESID 77 (I): HA 4.515 4.515 4.760 -0.245 RESID 77 (I): C 174.611 174.611 174.173 0.438 RESID 77 (I): CA 59.306 59.306 60.140 -0.834 RESID 77 (I): CB 37.990 37.990 40.624 -2.634 RESID 77 (I): H 9.119 9.119 8.956 0.163 RESID 78 (E): N 126.373 126.373 128.144 -1.771 RESID 78 (E): HA 4.984 4.984 5.094 -0.110 RESID 78 (E): C 175.253 175.253 175.540 -0.287 RESID 78 (E): CA 54.562 54.562 54.669 -0.107 RESID 78 (E): CB 32.412 32.412 31.956 0.456 RESID 78 (E): H 9.290 9.290 8.913 0.377 RESID 79 (I): N 131.308 131.308 128.739 2.569 RESID 79 (I): HA 4.494 4.494 4.629 -0.135 RESID 79 (I): C 174.702 174.702 174.784 -0.082 RESID 79 (I): CA 60.736 60.736 60.462 0.274 RESID 79 (I): CB 39.745 39.745 39.207 0.538 RESID 79 (I): H 9.425 9.425 9.099 0.326 RESID 80 (K): N 127.244 127.244 127.463 -0.219 RESID 80 (K): HA 4.706 4.706 4.829 -0.123 RESID 80 (K): C 175.915 175.915 175.615 0.300 RESID 80 (K): CA 55.745 55.745 55.403 0.342 RESID 80 (K): CB 33.514 33.514 34.832 -1.318 RESID 80 (K): H 8.694 8.694 8.775 -0.081 RESID 81 (L): N 122.828 122.828 123.300 -0.472 RESID 81 (L): HA 5.339 5.339 5.151 0.188 RESID 81 (L): C 180.194 180.194 178.028 2.166 RESID 81 (L): CA 53.341 53.341 53.217 0.124 RESID 81 (L): CB 43.783 43.783 44.855 -1.072 RESID 81 (L): H 8.525 8.525 9.030 -0.505 RESID 82 (S): N 120.136 120.136 118.292 1.844 RESID 82 (S): HA 4.136 4.136 4.258 -0.122 RESID 82 (S): C 174.725 174.725 175.862 -1.137 RESID 82 (S): CA 61.236 61.236 60.862 0.374 RESID 82 (S): CB 62.671 62.671 63.013 -0.342 RESID 82 (S): H 9.685 9.685 8.957 0.728 RESID 83 (S): N 113.367 113.367 115.044 -1.677 RESID 83 (S): HA 4.285 4.285 4.397 -0.112 RESID 83 (S): C 175.532 175.532 175.602 -0.070 RESID 83 (S): CA 57.503 57.503 58.795 -1.292 RESID 83 (S): CB 63.300 63.300 63.608 -0.308 RESID 83 (S): H 7.569 7.569 8.283 -0.714 RESID 84 (G): N 109.143 109.143 110.262 -1.119 RESID 84 (G): C 173.852 173.852 173.759 0.093 RESID 84 (G): CA 44.914 44.914 45.083 -0.169 RESID 84 (G): H 8.071 8.071 7.763 0.308 RESID 85 (Y): N 119.419 119.419 121.716 -2.297 RESID 85 (Y): HA 4.666 4.666 4.702 -0.036 RESID 85 (Y): C 173.825 173.825 173.753 0.072 RESID 85 (Y): CA 57.055 57.055 56.639 0.416 RESID 85 (Y): CB 39.769 39.769 40.442 -0.673 RESID 85 (Y): H 6.740 6.740 7.735 -0.995 RESID 86 (S): N 115.074 115.074 118.272 -3.198 RESID 86 (S): HA 5.298 5.298 5.137 0.161 RESID 86 (S): C 172.621 172.621 172.549 0.072 RESID 86 (S): CA 56.852 56.852 56.649 0.203 RESID 86 (S): CB 65.893 65.893 66.295 -0.402 RESID 86 (S): H 8.166 8.166 7.379 0.787 RESID 87 (L): N 124.037 124.037 123.966 0.071 RESID 87 (L): HA 4.546 4.546 4.655 -0.109 RESID 87 (L): C 172.624 172.624 174.973 -2.349 RESID 87 (L): CA 54.054 54.054 54.149 -0.095 RESID 87 (L): CB 45.297 45.297 45.940 -0.643 RESID 87 (L): H 8.874 8.874 9.080 -0.206 RESID 88 (K): N 126.211 126.211 126.490 -0.279 RESID 88 (K): HA 5.377 5.377 5.082 0.295 RESID 88 (K): C 175.184 175.184 175.223 -0.039 RESID 88 (K): CA 55.626 55.626 55.408 0.218 RESID 88 (K): CB 33.740 33.740 33.267 0.473 RESID 88 (K): H 8.681 8.681 8.661 0.020 RESID 89 (V): N 113.995 113.995 120.257 -6.262 RESID 89 (V): HA 5.316 5.316 5.034 0.282 RESID 89 (V): C 174.931 174.931 175.045 -0.114 RESID 89 (V): CA 57.727 57.727 59.024 -1.297 RESID 89 (V): CB 37.167 37.167 35.612 1.555 RESID 89 (V): H 8.614 8.614 8.952 -0.338 RESID 90 (T): N 110.896 110.896 113.476 -2.580 RESID 90 (T): HA 4.356 4.356 4.622 -0.266 RESID 90 (T): C 173.950 173.950 175.100 -1.150 RESID 90 (T): CA 60.794 60.794 59.992 0.802 RESID 90 (T): CB 67.685 67.685 68.155 -0.470 RESID 90 (T): H 8.329 8.329 8.156 0.173 RESID 91 (P): HA 4.148 4.148 4.261 -0.113 RESID 91 (P): C 176.265 176.265 178.044 -1.779 RESID 91 (P): CA 66.409 66.409 64.979 1.430 RESID 91 (P): CB 32.068 32.068 31.534 0.534 RESID 92 (S): N 106.310 106.310 111.049 -4.739 RESID 92 (S): HA 4.469 4.469 4.393 0.076 RESID 92 (S): C 173.883 173.883 174.721 -0.838 RESID 92 (S): CA 57.301 57.301 58.459 -1.158 RESID 92 (S): CB 63.470 63.470 62.734 0.736 RESID 92 (S): H 7.636 7.636 8.051 -0.415 RESID 93 (H): N 127.779 127.779 123.668 4.111 RESID 93 (H): HA 4.383 4.383 4.835 -0.452 RESID 93 (H): C 173.836 173.836 173.249 0.587 RESID 93 (H): CA 55.722 55.722 54.549 1.173 RESID 93 (H): CB 33.069 33.069 30.874 2.195 RESID 93 (H): H 8.035 8.035 7.743 0.292 RESID 94 (P): HA 4.266 4.266 4.353 -0.087 RESID 94 (P): C 175.370 175.370 175.265 0.105 RESID 94 (P): CA 62.587 62.587 62.943 -0.355 RESID 94 (P): CB 32.600 32.600 32.401 0.199 RESID 95 (V): N 127.151 127.151 123.936 3.215 RESID 95 (V): HA 4.364 4.364 4.336 0.028 RESID 95 (V): C 174.196 174.196 175.524 -1.328 RESID 95 (V): CA 61.493 61.493 60.698 0.795 RESID 95 (V): CB 34.238 34.238 34.505 -0.267 RESID 95 (V): H 9.618 9.618 8.828 0.790 RESID 96 (L): N 130.214 130.214 128.227 1.987 RESID 96 (L): HA 3.929 3.929 4.096 -0.167 RESID 96 (L): C 174.013 174.013 175.133 -1.120 RESID 96 (L): CA 54.977 54.977 53.985 0.992 RESID 96 (L): CB 40.168 40.168 41.129 -0.961 RESID 96 (L): H 8.563 8.563 7.648 0.915 RESID 97 (L): N 128.193 128.193 127.163 1.030 RESID 97 (L): HA 5.549 5.549 5.299 0.250 RESID 97 (L): C 176.507 176.507 175.369 1.138 RESID 97 (L): CA 52.530 52.530 53.481 -0.951 RESID 97 (L): CB 45.894 45.894 45.488 0.406 RESID 97 (L): H 8.817 8.817 8.851 -0.034 RESID 98 (F): N 118.850 118.850 121.995 -3.145 RESID 98 (F): HA 4.825 4.825 5.125 -0.300 RESID 98 (F): C 175.879 175.879 174.651 1.228 RESID 98 (F): CA 56.573 56.573 56.389 0.184 RESID 98 (F): CB 39.816 39.816 41.303 -1.487 RESID 98 (F): H 8.029 8.029 8.275 -0.246 RESID 99 (R): N 131.780 131.780 126.670 5.110 RESID 99 (R): HA 4.349 4.349 4.316 0.033 RESID 99 (R): C 173.886 173.886 174.213 -0.327 RESID 99 (R): CA 55.670 55.670 55.354 0.316 RESID 99 (R): CB 31.427 31.427 30.858 0.569 RESID 99 (R): H 8.293 8.293 7.921 0.372 RESID 100 (D): N 122.005 122.005 117.659 4.346 RESID 100 (D): HA 4.140 4.140 3.941 0.199 RESID 100 (D): C 174.790 174.790 174.802 -0.012 RESID 100 (D): CA 54.491 54.491 54.822 -0.331 RESID 100 (D): CB 39.085 39.085 40.510 -1.425 RESID 100 (D): H 8.079 8.079 7.844 0.235 RESID 101 (G): N 104.639 104.639 102.319 2.320 RESID 101 (G): C 172.482 172.482 172.253 0.229 RESID 101 (G): CA 43.322 43.322 44.264 -0.942 RESID 101 (G): H 5.574 5.574 6.254 -0.680 RESID 102 (L): N 120.747 120.747 123.341 -2.594 RESID 102 (L): HA 4.612 4.612 4.566 0.046 RESID 102 (L): C 177.127 177.127 176.627 0.500 RESID 102 (L): CA 55.166 55.166 55.198 -0.032 RESID 102 (L): CB 41.706 41.706 41.605 0.101 RESID 102 (L): H 8.180 8.180 8.716 -0.536 RESID 103 (Q): N 122.509 122.509 121.545 0.964 RESID 103 (Q): HA 4.365 4.365 4.622 -0.257 RESID 103 (Q): C 173.389 173.389 173.502 -0.113 RESID 103 (Q): CA 54.601 54.601 53.906 0.695 RESID 103 (Q): CB 33.163 33.163 31.928 1.235 RESID 103 (Q): H 8.769 8.769 8.388 0.381 RESID 104 (W): N 123.852 123.852 122.484 1.368 RESID 104 (W): HA 5.022 5.022 5.352 -0.330 RESID 104 (W): C 176.621 176.621 175.964 0.657 RESID 104 (W): CA 55.603 55.603 56.058 -0.455 RESID 104 (W): CB 29.791 29.791 30.960 -1.169 RESID 104 (W): H 8.424 8.424 8.488 -0.064 RESID 105 (V): N 128.055 128.055 123.356 4.699 RESID 105 (V): HA 4.619 4.619 4.597 0.022 RESID 105 (V): C 173.117 173.117 174.049 -0.932 RESID 105 (V): CA 59.144 59.144 58.786 0.358 RESID 105 (V): CB 36.577 36.577 35.671 0.906 RESID 105 (V): H 9.514 9.514 9.044 0.470 RESID 106 (P): HA 4.073 4.073 4.880 -0.807 RESID 106 (P): C 177.975 177.975 177.968 0.007 RESID 106 (P): CA 63.186 63.186 62.474 0.712 RESID 106 (P): CB 32.288 32.288 32.199 0.089 RESID 107 (A): N 126.217 126.217 127.704 -1.487 RESID 107 (A): HA 3.912 3.912 3.984 -0.072 RESID 107 (A): C 178.663 178.663 178.828 -0.165 RESID 107 (A): CA 55.744 55.744 54.822 0.922 RESID 107 (A): CB 19.902 19.902 18.543 1.359 RESID 107 (A): H 8.580 8.580 8.308 0.272 RESID 108 (A): N 114.533 114.533 119.696 -5.163 RESID 108 (A): HA 3.943 3.943 4.094 -0.151 RESID 108 (A): C 178.282 178.282 178.889 -0.607 RESID 108 (A): CA 54.047 54.047 54.025 0.022 RESID 108 (A): CB 19.190 19.190 18.997 0.193 RESID 108 (A): H 8.445 8.445 7.731 0.714 RESID 109 (E): N 115.391 115.391 116.382 -0.991 RESID 109 (E): HA 4.238 4.238 4.384 -0.146 RESID 109 (E): C 176.332 176.332 176.107 0.225 RESID 109 (E): CA 55.541 55.541 56.204 -0.663 RESID 109 (E): CB 30.400 30.400 30.678 -0.278 RESID 109 (E): H 8.442 8.442 8.035 0.407 RESID 110 (V): N 123.841 123.841 119.320 4.521 RESID 110 (V): HA 3.702 3.702 3.975 -0.273 RESID 110 (V): C 174.370 174.370 176.250 -1.880 RESID 110 (V): CA 63.731 63.731 63.398 0.333 RESID 110 (V): CB 31.337 31.337 32.173 -0.836 RESID 110 (V): H 7.415 7.415 7.178 0.237 RESID 111 (K): N 127.429 127.429 125.157 2.272 RESID 111 (K): HA 4.859 4.859 4.820 0.039 RESID 111 (K): C 173.545 173.545 174.019 -0.474 RESID 111 (K): CA 52.966 52.966 52.671 0.295 RESID 111 (K): CB 33.950 33.950 32.765 1.185 RESID 111 (K): H 9.357 9.357 9.230 0.127 RESID 112 (P): HA 3.947 3.947 4.283 -0.336 RESID 112 (P): C 177.352 177.352 177.355 -0.003 RESID 112 (P): CA 63.794 63.794 63.845 -0.051 RESID 112 (P): CB 30.987 30.987 31.229 -0.242 RESID 113 (G): N 114.201 114.201 113.950 0.251 RESID 113 (G): C 175.631 175.631 174.749 0.882 RESID 113 (G): CA 45.040 45.040 44.721 0.319 RESID 113 (G): H 8.959 8.959 8.272 0.687 RESID 114 (D): N 120.196 120.196 121.525 -1.329 RESID 114 (D): HA 4.793 4.793 4.645 0.148 RESID 114 (D): C 174.294 174.294 175.321 -1.027 RESID 114 (D): CA 55.690 55.690 54.855 0.835 RESID 114 (D): CB 42.859 42.859 41.916 0.943 RESID 114 (D): H 7.969 7.969 7.692 0.277 RESID 115 (V): N 118.255 118.255 119.203 -0.948 RESID 115 (V): HA 4.633 4.633 4.788 -0.155 RESID 115 (V): C 174.847 174.847 175.872 -1.025 RESID 115 (V): CA 61.329 61.329 61.729 -0.400 RESID 115 (V): CB 34.050 34.050 33.038 1.012 RESID 115 (V): H 9.226 9.226 8.632 0.594 RESID 116 (V): N 126.711 126.711 127.641 -0.930 RESID 116 (V): HA 4.610 4.610 4.489 0.121 RESID 116 (V): C 175.688 175.688 175.716 -0.028 RESID 116 (V): CA 60.962 60.962 61.087 -0.125 RESID 116 (V): CB 33.333 33.333 33.500 -0.167 RESID 116 (V): H 8.953 8.953 9.268 -0.315 RESID 117 (V): N 127.277 127.277 124.902 2.375 RESID 117 (V): HA 4.421 4.421 4.233 0.188 RESID 117 (V): C 175.254 175.254 174.950 0.304 RESID 117 (V): CA 62.522 62.522 63.230 -0.708 RESID 117 (V): CB 32.997 32.997 31.537 1.460 RESID 117 (V): H 8.095 8.095 8.003 0.092 RESID 118 (G): N 114.178 114.178 113.648 0.530 RESID 118 (G): C 172.131 172.131 171.945 0.186 RESID 118 (G): CA 43.859 43.859 44.990 -1.131 RESID 118 (G): H 8.672 8.672 7.779 0.893 RESID 119 (V): N 115.050 115.050 118.503 -3.453 RESID 119 (V): HA 4.710 4.710 4.469 0.241 RESID 119 (V): C 176.094 176.094 174.098 1.996 RESID 119 (V): CA 59.556 59.556 59.163 0.393 RESID 119 (V): CB 33.825 33.825 34.547 -0.722 RESID 119 (V): H 8.878 8.878 8.350 0.528 RESID 120 (R): N 122.088 122.088 121.940 0.148 RESID 120 (R): HA 4.083 4.083 4.304 -0.221 RESID 120 (R): CA 57.109 57.109 56.281 0.828 RESID 120 (R): CB 30.333 30.333 29.240 1.093 RESID 120 (R): H 8.074 8.074 8.650 -0.576 RESID 122 (E): HA 3.847 3.847 4.082 -0.235 RESID 122 (E): C 177.588 177.588 178.665 -1.077 RESID 122 (E): CA 58.484 58.484 59.050 -0.566 RESID 122 (E): CB 29.328 29.328 28.872 0.456 RESID 123 (V): N 117.684 117.684 120.863 -3.179 RESID 123 (V): HA 3.552 3.552 3.848 -0.296 RESID 123 (V): C 176.621 176.621 178.437 -1.816 RESID 123 (V): CA 64.512 64.512 65.066 -0.554 RESID 123 (V): CB 31.373 31.373 31.213 0.160 RESID 123 (V): H 7.478 7.478 7.529 -0.051 RESID 124 (L): HA 3.541 3.541 4.040 -0.499 RESID 124 (L): CA 56.172 56.172 56.499 -0.327 RESID 124 (L): CB 41.018 41.018 41.388 -0.370 RESID 125 (R): N 115.731 115.731 117.232 -1.501 RESID 125 (R): HA 4.079 4.079 4.162 -0.083 RESID 125 (R): CA 56.395 56.395 57.111 -0.716 RESID 125 (R): CB 30.616 30.616 30.571 0.045 RESID 125 (R): H 7.309 7.309 7.325 -0.016 RESID 128 (I): HA 4.259 4.259 4.362 -0.103 RESID 128 (I): C 175.364 175.364 174.964 0.400 RESID 128 (I): CA 60.258 60.258 60.012 0.246 RESID 128 (I): CB 39.468 39.468 41.529 -2.061 RESID 129 (I): N 124.348 124.348 126.245 -1.897 RESID 129 (I): HA 4.134 4.134 4.362 -0.228 RESID 129 (I): C 175.405 175.405 176.006 -0.601 RESID 129 (I): CA 61.037 61.037 61.455 -0.418 RESID 129 (I): CB 38.665 38.665 37.881 0.784 RESID 129 (I): H 8.144 8.144 8.597 -0.453 RESID 130 (S): N 119.415 119.415 126.369 -6.954 RESID 130 (S): HA 4.556 4.556 4.478 0.078 RESID 130 (S): C 173.783 173.783 173.926 -0.143 RESID 130 (S): CA 57.557 57.557 58.092 -0.535 RESID 130 (S): CB 64.702 64.702 62.003 2.699 RESID 130 (S): H 8.042 8.042 9.117 -1.075 RESID 131 (K): N 122.113 122.113 123.293 -1.180 RESID 131 (K): HA 4.251 4.251 4.147 0.104 RESID 131 (K): CA 57.112 57.112 56.886 0.226 RESID 131 (K): CB 33.030 33.030 32.715 0.315 RESID 131 (K): H 8.188 8.188 7.829 0.359 RESID 132 (G): N 110.137 110.137 111.107 -0.970 RESID 132 (G): C 173.028 173.028 174.711 -1.683 RESID 132 (G): CA 45.721 45.721 45.621 0.100 RESID 132 (G): H 8.434 8.434 8.793 -0.359 RESID 133 (E): N 121.480 121.480 120.208 1.272 RESID 133 (E): HA 4.260 4.260 4.584 -0.324 RESID 133 (E): C 175.341 175.341 175.298 0.043 RESID 133 (E): CA 55.948 55.948 55.404 0.544 RESID 133 (E): CB 30.426 30.426 31.623 -1.197 RESID 133 (E): H 7.586 7.586 7.945 -0.359 RESID 134 (L): HA 4.506 4.506 4.700 -0.194 RESID 134 (L): C 175.688 175.688 174.958 0.730 RESID 134 (L): CA 54.483 54.483 53.093 1.389 RESID 134 (L): CB 42.588 42.588 45.700 -3.112 RESID 135 (E): N 122.400 122.400 119.108 3.292 RESID 135 (E): HA 4.086 4.086 4.300 -0.214 RESID 135 (E): C 173.258 173.258 175.115 -1.857 RESID 135 (E): CA 54.246 54.246 54.923 -0.677 RESID 135 (E): CB 33.148 33.148 33.620 -0.472 RESID 135 (E): H 8.459 8.459 8.432 0.027 RESID 136 (F): N 123.681 123.681 123.122 0.559 RESID 136 (F): HA 4.888 4.888 5.175 -0.287 RESID 136 (F): C 175.369 175.369 176.247 -0.878 RESID 136 (F): CA 55.810 55.810 57.874 -2.064 RESID 136 (F): CB 39.621 39.621 40.242 -0.621 RESID 136 (F): H 8.176 8.176 8.480 -0.304 RESID 137 (H): N 124.198 124.198 120.802 3.396 RESID 137 (H): HA 4.656 4.656 4.959 -0.303 RESID 137 (H): C 174.401 174.401 173.681 0.720 RESID 137 (H): CA 54.621 54.621 54.840 -0.219 RESID 137 (H): CB 34.658 34.658 33.268 1.390 RESID 137 (H): H 9.385 9.385 9.301 0.084 RESID 138 (E): N 125.695 125.695 124.116 1.579 RESID 138 (E): HA 4.596 4.596 4.887 -0.291 RESID 138 (E): C 176.395 176.395 175.804 0.591 RESID 138 (E): CA 56.986 56.986 55.383 1.603 RESID 138 (E): CB 31.092 31.092 31.386 -0.294 RESID 138 (E): H 8.687 8.687 8.901 -0.214 RESID 139 (V): N 125.638 125.638 127.702 -2.064 RESID 139 (V): HA 4.041 4.041 4.120 -0.079 RESID 139 (V): C 176.776 176.776 175.337 1.439 RESID 139 (V): CA 63.541 63.541 63.482 0.059 RESID 139 (V): CB 31.861 31.861 31.897 -0.036 RESID 139 (V): H 9.167 9.167 8.745 0.422 RESID 140 (S): N 127.375 127.375 123.334 4.041 RESID 140 (S): HA 4.505 4.505 4.508 -0.003 RESID 140 (S): C 174.469 174.469 174.334 0.135 RESID 140 (S): CA 59.725 59.725 59.257 0.468 RESID 140 (S): CB 64.262 64.262 63.965 0.297 RESID 140 (S): H 9.574 9.574 9.059 0.515 RESID 141 (S): N 112.596 112.596 113.810 -1.214 RESID 141 (S): HA 4.499 4.499 4.726 -0.227 RESID 141 (S): C 171.496 171.496 172.223 -0.727 RESID 141 (S): CA 58.020 58.020 58.073 -0.053 RESID 141 (S): CB 64.809 64.809 65.976 -1.167 RESID 141 (S): H 7.633 7.633 7.560 0.073 RESID 142 (V): N 120.003 120.003 116.974 3.029 RESID 142 (V): HA 5.085 5.085 5.320 -0.235 RESID 142 (V): C 174.988 174.988 174.610 0.378 RESID 142 (V): CA 61.126 61.126 59.556 1.570 RESID 142 (V): CB 35.465 35.465 35.975 -0.510 RESID 142 (V): H 8.332 8.332 8.396 -0.064 RESID 143 (R): N 122.539 122.539 122.618 -0.079 RESID 143 (R): HA 4.728 4.728 4.734 -0.006 RESID 143 (R): C 173.524 173.524 174.205 -0.681 RESID 143 (R): CA 54.768 54.768 54.323 0.445 RESID 143 (R): CB 33.835 33.835 33.720 0.115 RESID 143 (R): H 8.437 8.437 8.507 -0.070 RESID 144 (I): N 122.940 122.940 123.471 -0.531 RESID 144 (I): HA 4.741 4.741 4.574 0.167 RESID 144 (I): C 176.564 176.564 176.459 0.105 RESID 144 (I): CA 60.667 60.667 62.003 -1.336 RESID 144 (I): CB 38.329 38.329 38.687 -0.358 RESID 144 (I): H 8.398 8.398 8.535 -0.137 RESID 145 (I): N 122.362 122.362 122.339 0.023 RESID 145 (I): HA 4.671 4.671 4.820 -0.149 RESID 145 (I): C 175.094 175.094 174.113 0.981 RESID 145 (I): CA 59.016 59.016 59.104 -0.088 RESID 145 (I): CB 41.387 41.387 42.272 -0.885 RESID 145 (I): H 9.176 9.176 8.882 0.294 RESID 146 (D): N 122.990 122.990 121.969 1.021 RESID 146 (D): HA 4.560 4.560 5.154 -0.594 RESID 146 (D): C 175.190 175.190 175.284 -0.094 RESID 146 (D): CA 55.437 55.437 52.997 2.440 RESID 146 (D): CB 41.088 41.088 40.820 0.268 RESID 146 (D): H 8.390 8.390 8.575 -0.185 RESID 147 (Y): N 125.108 125.108 124.417 0.691 RESID 147 (Y): HA 4.520 4.520 4.392 0.128 RESID 147 (Y): C 174.060 174.060 176.029 -1.969 RESID 147 (Y): CA 59.911 59.911 58.889 1.022 RESID 147 (Y): CB 42.677 42.677 39.222 3.455 RESID 147 (Y): H 8.396 8.396 8.260 0.136 RESID 148 (N): N 118.814 118.814 116.127 2.687 RESID 148 (N): HA 4.491 4.491 4.413 0.078 RESID 148 (N): C 173.649 173.649 173.601 0.048 RESID 148 (N): CA 53.953 53.953 54.458 -0.505 RESID 148 (N): CB 37.436 37.436 37.711 -0.275 RESID 148 (N): H 8.863 8.863 8.316 0.547 RESID 149 (N): N 116.893 116.893 116.119 0.774 RESID 149 (N): HA 4.122 4.122 4.832 -0.710 RESID 149 (N): C 173.934 173.934 173.284 0.650 RESID 149 (N): CA 51.636 51.636 51.563 0.073 RESID 149 (N): CB 40.339 40.339 41.398 -1.059 RESID 149 (N): H 7.585 7.585 7.896 -0.311 RESID 150 (W): N 120.709 120.709 120.038 0.671 RESID 150 (W): HA 4.678 4.678 5.272 -0.594 RESID 150 (W): C 177.334 177.334 176.207 1.127 RESID 150 (W): CA 57.233 57.233 57.413 -0.180 RESID 150 (W): CB 31.258 31.258 30.246 1.012 RESID 150 (W): H 9.263 9.263 8.267 0.996 RESID 151 (V): N 123.128 123.128 115.272 7.856 RESID 151 (V): HA 4.979 4.979 5.297 -0.318 RESID 151 (V): C 174.470 174.470 174.315 0.155 RESID 151 (V): CA 59.841 59.841 59.459 0.382 RESID 151 (V): CB 33.993 33.993 35.154 -1.161 RESID 151 (V): H 9.823 9.823 9.291 0.532 RESID 152 (Y): N 116.381 116.381 120.102 -3.721 RESID 152 (Y): HA 5.641 5.641 5.798 -0.157 RESID 152 (Y): C 175.174 175.174 173.557 1.617 RESID 152 (Y): CA 56.937 56.937 54.932 2.005 RESID 152 (Y): CB 46.572 46.572 42.337 4.234 RESID 152 (Y): H 8.845 8.845 9.354 -0.509 RESID 153 (D): N 115.132 115.132 120.174 -5.042 RESID 153 (D): HA 4.942 4.942 4.896 0.046 RESID 153 (D): CA 53.483 53.483 53.005 0.478 RESID 153 (D): CB 45.493 45.493 45.766 -0.272 RESID 153 (D): H 9.159 9.159 8.920 0.239 RESID 154 (L): N 125.403 125.403 124.548 0.855 RESID 154 (L): HA 4.769 4.769 4.698 0.071 RESID 154 (L): C 174.350 174.350 175.193 -0.843 RESID 154 (L): CA 53.766 53.766 53.942 -0.176 RESID 154 (L): CB 44.007 44.007 43.770 0.237 RESID 154 (L): H 7.726 7.726 8.875 -1.149 RESID 155 (V): N 123.814 123.814 127.912 -4.098 RESID 155 (V): HA 3.325 3.325 4.165 -0.840 RESID 155 (V): C 171.326 171.326 174.597 -3.271 RESID 155 (V): CA 65.594 65.594 62.267 3.327 RESID 155 (V): CB 31.323 31.323 31.729 -0.406 RESID 155 (V): H 7.987 7.987 9.155 -1.168 RESID 156 (I): N 129.817 129.817 127.037 2.780 RESID 156 (I): HA 4.590 4.590 4.668 -0.078 RESID 156 (I): CA 56.221 56.221 56.751 -0.530 RESID 156 (I): CB 37.152 37.152 37.835 -0.683 RESID 156 (I): H 8.405 8.405 8.275 0.130 RESID 157 (P): HA 3.960 3.960 4.175 -0.215 RESID 157 (P): C 177.753 177.753 177.434 0.319 RESID 157 (P): CA 64.867 64.867 64.333 0.534 RESID 157 (P): CB 32.242 32.242 31.855 0.387 RESID 158 (E): N 114.041 114.041 117.184 -3.143 RESID 158 (E): HA 3.798 3.798 4.255 -0.457 RESID 158 (E): C 177.331 177.331 177.412 -0.081 RESID 158 (E): CA 60.352 60.352 58.275 2.077 RESID 158 (E): CB 29.790 29.790 30.191 -0.401 RESID 158 (E): H 8.514 8.514 8.750 -0.236 RESID 159 (T): HA 4.293 4.293 4.480 -0.187 RESID 159 (T): CA 61.164 61.164 61.264 -0.100 RESID 159 (T): CB 69.357 69.357 71.644 -2.287 RESID 160 (H): HA 4.558 4.558 4.425 0.133 RESID 160 (H): CA 56.471 56.471 58.463 -1.992 RESID 160 (H): CB 26.949 26.949 27.224 -0.275 RESID 161 (N): N 112.009 112.009 112.841 -0.832 RESID 161 (N): HA 5.495 5.495 5.351 0.144 RESID 161 (N): C 172.784 172.784 172.825 -0.041 RESID 161 (N): CA 53.627 53.627 52.795 0.832 RESID 161 (N): CB 43.014 43.014 42.940 0.074 RESID 161 (N): H 7.409 7.409 7.694 -0.285 RESID 162 (F): N 117.936 117.936 114.858 3.078 RESID 162 (F): HA 5.669 5.669 5.677 -0.008 RESID 162 (F): C 172.062 172.062 173.581 -1.519 RESID 162 (F): CA 55.767 55.767 56.195 -0.428 RESID 162 (F): CB 42.015 42.015 41.999 0.016 RESID 162 (F): H 9.122 9.122 8.792 0.330 RESID 163 (I): N 118.944 118.944 123.013 -4.069 RESID 163 (I): HA 4.525 4.525 4.600 -0.075 RESID 163 (I): C 175.944 175.944 175.871 0.073 RESID 163 (I): CA 60.419 60.419 59.796 0.623 RESID 163 (I): CB 39.099 39.099 39.075 0.024 RESID 163 (I): H 8.138 8.138 8.643 -0.506 RESID 164 (A): N 130.875 130.875 129.283 1.592 RESID 164 (A): HA 4.626 4.626 4.895 -0.269 RESID 164 (A): C 176.524 176.524 176.303 0.221 RESID 164 (A): CA 50.869 50.869 49.226 1.643 RESID 164 (A): CB 18.245 18.245 19.052 -0.807 RESID 164 (A): H 8.855 8.855 8.766 0.089 RESID 165 (P): HA 4.055 4.055 4.059 -0.004 RESID 165 (P): C 175.696 175.696 176.452 -0.756 RESID 165 (P): CA 65.412 65.412 64.340 1.072 RESID 165 (P): CB 31.471 31.471 31.597 -0.126 RESID 166 (N): N 110.242 110.242 115.464 -5.222 RESID 166 (N): HA 4.406 4.406 4.384 0.022 RESID 166 (N): C 175.829 175.829 176.003 -0.174 RESID 166 (N): CA 51.700 51.700 53.807 -2.107 RESID 166 (N): CB 36.810 36.810 38.134 -1.324 RESID 166 (N): H 7.110 7.110 8.113 -1.003 RESID 167 (G): N 107.896 107.896 107.620 0.276 RESID 167 (G): C 174.016 174.016 173.792 0.224 RESID 167 (G): CA 44.914 44.914 45.130 -0.216 RESID 167 (G): H 8.382 8.382 7.785 0.597 RESID 168 (L): N 118.313 118.313 122.020 -3.707 RESID 168 (L): HA 4.056 4.056 3.985 0.071 RESID 168 (L): C 175.183 175.183 177.045 -1.862 RESID 168 (L): CA 55.870 55.870 54.725 1.145 RESID 168 (L): CB 40.912 40.912 42.352 -1.440 RESID 168 (L): H 7.253 7.253 7.428 -0.175 RESID 169 (V): HA 4.140 4.140 3.824 0.316 RESID 169 (V): C 175.014 175.014 175.336 -0.322 RESID 169 (V): CA 62.028 62.028 63.526 -1.498 RESID 169 (V): CB 31.514 31.514 31.602 -0.088 RESID 170 (L): N 130.247 130.247 126.321 3.926 RESID 170 (L): HA 4.730 4.730 3.989 0.741 RESID 170 (L): CA 53.221 53.221 52.502 0.719 RESID 170 (L): CB 41.853 41.853 43.830 -1.977 RESID 170 (L): H 8.994 8.994 8.484 0.510 RESID 171 (H): HA 4.565 4.565 5.175 -0.610 RESID 171 (H): CA 55.528 55.528 54.658 0.869 RESID 172 (N): N 125.325 125.325 119.768 5.557 RESID 172 (N): HA 4.714 4.714 5.336 -0.622 RESID 172 (N): CA 55.849 55.849 52.600 3.249 RESID 172 (N): H 7.857 7.857 8.953 -1.096 N HA C CA CB H RESID 3 (A): -4.665 -0.303 0.545 0.556 2.214 -0.474 RESID 4 (R): -5.114 -0.087 -5.443 -0.440 2.043 -0.644 RESID 5 (D): -4.000 -0.045 -0.536 -3.627 -1.287 0.473 RESID 6 (T): 2.397 -0.521 -0.747 0.864 0.282 0.176 RESID 7 (E): 3.917 -0.464 -0.144 1.202 -0.319 0.087 RESID 8 (V): -4.746 0.084 -0.015 -1.083 -1.726 -0.021 RESID 9 (Y): -6.236 0.149 0.612 0.208 0.302 -1.695 RESID 10 (Y): 0.891 0.105 -1.015 0.167 -0.735 -0.802 RESID 11 (E): -1.151 0.158 0.853 -1.364 -0.299 0.632 RESID 12 (N): 3.839 -0.405 4.548 2.036 0.222 -0.118 RESID 13 (D): -4.458 -0.218 ----- -1.654 0.314 -0.121 RESID 14 (T): ----- 0.648 0.797 -2.861 2.648 ----- RESID 15 (V): 3.876 -0.274 0.384 0.855 -1.975 0.907 RESID 16 (P): ----- -0.448 -0.261 -0.322 0.723 ----- RESID 17 (H): -2.260 -0.500 -1.720 0.164 -1.718 -0.501 RESID 18 (M): -3.944 0.152 0.540 -0.197 0.312 -0.627 RESID 19 (E): -4.192 -0.077 0.422 -0.509 -1.665 -0.945 RESID 20 (S): 0.663 -0.076 0.008 -0.419 0.243 0.215 RESID 21 (I): -5.717 0.450 -0.809 -2.499 0.429 -0.025 RESID 22 (E): 1.542 -0.388 -0.782 -0.471 1.004 -1.127 RESID 23 (E): 3.355 -0.173 -0.351 0.310 -0.458 -0.610 RESID 24 (M): 3.343 -0.459 -0.172 1.089 -0.225 0.533 RESID 25 (Y): -2.155 -0.310 -0.799 0.776 1.167 -0.084 RESID 26 (S): -0.482 -0.197 0.473 0.728 0.166 -0.283 RESID 27 (K): -0.320 -0.216 0.498 0.056 -0.340 0.298 RESID 28 (Y): -1.064 -0.272 0.194 2.007 -0.575 -0.534 RESID 29 (A): 6.392 -0.163 2.454 0.406 -0.143 0.828 RESID 30 (S): -0.861 -0.251 -1.146 0.776 -0.283 -0.362 RESID 31 (M): -1.764 -0.049 -0.723 -0.265 1.386 -0.822 RESID 32 (N): 0.849 -0.071 0.585 0.563 0.027 0.515 RESID 33 (G): 1.135 ----- -2.477 -0.436 ----- 0.156 RESID 34 (E): -6.993 0.079 0.052 -1.222 2.641 -0.862 RESID 35 (L): -1.220 0.246 -0.561 0.243 0.883 0.260 RESID 36 (P): ----- 0.295 0.792 0.424 -0.776 ----- RESID 37 (F): 4.577 -0.345 -3.312 1.136 0.355 0.161 RESID 38 (D): 4.252 -0.596 -1.353 -0.562 -1.576 -0.321 RESID 39 (N): 6.867 0.084 -0.657 -0.386 -1.058 -0.933 RESID 40 (G): 6.121 ----- 0.833 0.057 ----- 0.880 RESID 41 (Y): 5.981 -0.242 -0.954 0.442 0.539 0.380 RESID 42 (A): -0.611 0.668 1.302 -0.152 1.491 0.181 RESID 43 (V): -1.051 -0.219 -0.055 -0.568 0.670 0.134 RESID 44 (P): ----- -0.324 -0.735 -0.333 0.138 ----- RESID 45 (L): -7.088 -0.516 -1.120 -0.442 0.362 -0.867 RESID 46 (D): -0.216 -0.053 -0.632 -0.223 0.532 -0.521 RESID 47 (N): 0.017 -0.057 -0.915 -0.212 0.098 -0.516 RESID 48 (V): 1.589 -0.475 -0.191 0.910 0.200 0.181 RESID 49 (F): -0.216 -0.375 -0.075 0.169 -0.421 -0.157 RESID 50 (V): -0.822 0.127 1.072 -1.176 -1.141 -0.237 RESID 51 (Y): -5.729 0.128 0.006 -1.380 1.202 0.267 RESID 52 (T): -6.430 -0.156 -2.139 -0.753 -1.073 -0.046 RESID 53 (L): 1.886 -0.305 0.114 0.195 -0.514 0.067 RESID 54 (D): 1.264 0.044 -0.398 -0.576 -0.414 -0.042 RESID 55 (I): -1.797 -0.427 0.340 3.285 0.942 -0.405 RESID 56 (A): 0.727 -0.026 0.452 0.715 -0.731 0.103 RESID 57 (S): -2.139 -0.108 1.002 0.110 0.656 -0.667 RESID 58 (G): 2.226 ----- -0.646 0.541 ----- 0.421 RESID 59 (E): -0.910 -0.018 -0.645 0.582 1.419 -0.285 RESID 60 (I): -1.863 0.495 -1.011 -1.022 0.515 -0.336 RESID 61 (K): -2.660 0.140 -0.059 0.156 0.167 -0.150 RESID 62 (K): -1.053 -0.172 0.661 0.102 0.069 -0.034 RESID 63 (T): -1.009 -0.089 -1.009 0.301 -0.773 0.162 RESID 64 (R): 1.317 -0.368 0.977 1.547 1.450 -0.809 RESID 65 (A): -1.563 0.080 0.259 -0.076 0.240 -0.453 RESID 66 (S): -1.910 -0.082 0.943 0.529 0.166 0.202 RESID 67 (Y): 1.326 -0.277 -0.951 0.961 1.031 -0.205 RESID 68 (I): 0.305 0.433 -1.682 -1.002 0.988 -0.064 RESID 69 (Y): 4.327 0.381 0.131 -1.440 0.439 -0.124 RESID 70 (R): 0.282 -0.560 -1.411 -0.685 -0.721 -0.453 RESID 71 (E): -2.147 -0.291 -0.464 -0.446 -0.922 -1.207 RESID 72 (K): 3.806 -0.184 0.433 1.387 -0.741 0.198 RESID 73 (V): -0.426 -0.010 0.026 -0.396 0.875 -0.459 RESID 74 (E): -1.700 -0.182 1.732 2.440 0.680 -0.593 RESID 75 (K): -0.839 0.014 0.081 0.345 1.206 0.426 RESID 76 (L): -7.794 -0.195 0.216 -1.048 -1.869 -0.626 RESID 77 (I): -1.372 -0.245 0.438 -0.834 -2.634 0.163 RESID 78 (E): -1.771 -0.110 -0.287 -0.107 0.456 0.377 RESID 79 (I): 2.569 -0.135 -0.082 0.274 0.538 0.326 RESID 80 (K): -0.219 -0.123 0.300 0.342 -1.318 -0.081 RESID 81 (L): -0.472 0.188 2.166 0.124 -1.072 -0.505 RESID 82 (S): 1.844 -0.122 -1.137 0.374 -0.342 0.728 RESID 83 (S): -1.677 -0.112 -0.070 -1.292 -0.308 -0.714 RESID 84 (G): -1.119 ----- 0.093 -0.169 ----- 0.308 RESID 85 (Y): -2.297 -0.036 0.072 0.416 -0.673 -0.995 RESID 86 (S): -3.198 0.161 0.072 0.203 -0.402 0.787 RESID 87 (L): 0.071 -0.109 -2.349 -0.095 -0.643 -0.206 RESID 88 (K): -0.279 0.295 -0.039 0.218 0.473 0.020 RESID 89 (V): -6.262 0.282 -0.114 -1.297 1.555 -0.338 RESID 90 (T): -2.580 -0.266 -1.150 0.802 -0.470 0.173 RESID 91 (P): ----- -0.113 -1.779 1.430 0.534 ----- RESID 92 (S): -4.739 0.076 -0.838 -1.158 0.736 -0.415 RESID 93 (H): 4.111 -0.452 0.587 1.173 2.195 0.292 RESID 94 (P): ----- -0.087 0.105 -0.355 0.199 ----- RESID 95 (V): 3.215 0.028 -1.328 0.795 -0.267 0.790 RESID 96 (L): 1.987 -0.167 -1.120 0.992 -0.961 0.915 RESID 97 (L): 1.030 0.250 1.138 -0.951 0.406 -0.034 RESID 98 (F): -3.145 -0.300 1.228 0.184 -1.487 -0.246 RESID 99 (R): 5.110 0.033 -0.327 0.316 0.569 0.372 RESID 100 (D): 4.346 0.199 -0.012 -0.331 -1.425 0.235 RESID 101 (G): 2.320 ----- 0.229 -0.942 ----- -0.680 RESID 102 (L): -2.594 0.046 0.500 -0.032 0.101 -0.536 RESID 103 (Q): 0.964 -0.257 -0.113 0.695 1.235 0.381 RESID 104 (W): 1.368 -0.330 0.657 -0.455 -1.169 -0.064 RESID 105 (V): 4.699 0.022 -0.932 0.358 0.906 0.470 RESID 106 (P): ----- -0.807 0.007 0.712 0.089 ----- RESID 107 (A): -1.487 -0.072 -0.165 0.922 1.359 0.272 RESID 108 (A): -5.163 -0.151 -0.607 0.022 0.193 0.714 RESID 109 (E): -0.991 -0.146 0.225 -0.663 -0.278 0.407 RESID 110 (V): 4.521 -0.273 -1.880 0.333 -0.836 0.237 RESID 111 (K): 2.272 0.039 -0.474 0.295 1.185 0.127 RESID 112 (P): ----- -0.336 -0.003 -0.051 -0.242 ----- RESID 113 (G): 0.251 ----- 0.882 0.319 ----- 0.687 RESID 114 (D): -1.329 0.148 -1.027 0.835 0.943 0.277 RESID 115 (V): -0.948 -0.155 -1.025 -0.400 1.012 0.594 RESID 116 (V): -0.930 0.121 -0.028 -0.125 -0.167 -0.315 RESID 117 (V): 2.375 0.188 0.304 -0.708 1.460 0.092 RESID 118 (G): 0.530 ----- 0.186 -1.131 ----- 0.893 RESID 119 (V): -3.453 0.241 1.996 0.393 -0.722 0.528 RESID 120 (R): 0.148 -0.221 ----- 0.828 1.093 -0.576 RESID 122 (E): ----- -0.235 -1.077 -0.566 0.456 ----- RESID 123 (V): -3.179 -0.296 -1.816 -0.554 0.160 -0.051 RESID 124 (L): ----- -0.499 ----- -0.327 -0.370 ----- RESID 125 (R): -1.501 -0.083 ----- -0.716 0.045 -0.016 RESID 128 (I): ----- -0.103 0.400 0.246 -2.061 ----- RESID 129 (I): -1.897 -0.228 -0.601 -0.418 0.784 -0.453 RESID 130 (S): -6.954 0.078 -0.143 -0.535 2.699 -1.075 RESID 131 (K): -1.180 0.104 ----- 0.226 0.315 0.359 RESID 132 (G): -0.970 ----- -1.683 0.100 ----- -0.359 RESID 133 (E): 1.272 -0.324 0.043 0.544 -1.197 -0.359 RESID 134 (L): ----- -0.194 0.730 1.389 -3.112 ----- RESID 135 (E): 3.292 -0.214 -1.857 -0.677 -0.472 0.027 RESID 136 (F): 0.559 -0.287 -0.878 -2.064 -0.621 -0.304 RESID 137 (H): 3.396 -0.303 0.720 -0.219 1.390 0.084 RESID 138 (E): 1.579 -0.291 0.591 1.603 -0.294 -0.214 RESID 139 (V): -2.064 -0.079 1.439 0.059 -0.036 0.422 RESID 140 (S): 4.041 -0.003 0.135 0.468 0.297 0.515 RESID 141 (S): -1.214 -0.227 -0.727 -0.053 -1.167 0.073 RESID 142 (V): 3.029 -0.235 0.378 1.570 -0.510 -0.064 RESID 143 (R): -0.079 -0.006 -0.681 0.445 0.115 -0.070 RESID 144 (I): -0.531 0.167 0.105 -1.336 -0.358 -0.137 RESID 145 (I): 0.023 -0.149 0.981 -0.088 -0.885 0.294 RESID 146 (D): 1.021 -0.594 -0.094 2.440 0.268 -0.185 RESID 147 (Y): 0.691 0.128 -1.969 1.022 3.455 0.136 RESID 148 (N): 2.687 0.078 0.048 -0.505 -0.275 0.547 RESID 149 (N): 0.774 -0.710 0.650 0.073 -1.059 -0.311 RESID 150 (W): 0.671 -0.594 1.127 -0.180 1.012 0.996 RESID 151 (V): 7.856 -0.318 0.155 0.382 -1.161 0.532 RESID 152 (Y): -3.721 -0.157 1.617 2.005 4.234 -0.509 RESID 153 (D): -5.042 0.046 ----- 0.478 -0.272 0.239 RESID 154 (L): 0.855 0.071 -0.843 -0.176 0.237 -1.149 RESID 155 (V): -4.098 -0.840 -3.271 3.327 -0.406 -1.168 RESID 156 (I): 2.780 -0.078 ----- -0.530 -0.683 0.130 RESID 157 (P): ----- -0.215 0.319 0.534 0.387 ----- RESID 158 (E): -3.143 -0.457 -0.081 2.077 -0.401 -0.236 RESID 159 (T): ----- -0.187 ----- -0.100 -2.287 ----- RESID 160 (H): ----- 0.133 ----- -1.992 -0.275 ----- RESID 161 (N): -0.832 0.144 -0.041 0.832 0.074 -0.285 RESID 162 (F): 3.078 -0.008 -1.519 -0.428 0.016 0.330 RESID 163 (I): -4.069 -0.075 0.073 0.623 0.024 -0.506 RESID 164 (A): 1.592 -0.269 0.221 1.643 -0.807 0.089 RESID 165 (P): ----- -0.004 -0.756 1.072 -0.126 ----- RESID 166 (N): -5.222 0.022 -0.174 -2.107 -1.324 -1.003 RESID 167 (G): 0.276 ----- 0.224 -0.216 ----- 0.597 RESID 168 (L): -3.707 0.071 -1.862 1.145 -1.440 -0.175 RESID 169 (V): ----- 0.316 -0.322 -1.498 -0.088 ----- RESID 170 (L): 3.926 0.741 ----- 0.719 -1.977 0.510 RESID 171 (H): ----- -0.610 ----- 0.869 ----- ----- RESID 172 (N): 5.557 -0.622 ----- 3.249 ----- -1.096 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 150 Average Difference: 0.239 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 177 Average Difference: 0.092 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 156 Average Difference: 0.186 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 168 Average Difference: -0.089 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 157 Average Difference: -0.019 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 150 Average Difference: 0.068 +/- 0.521 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.185 -0.382 RESID 2 (F): HA 5.594 5.594 5.214 0.380 RESID 2 (F): C 176.334 176.334 174.673 1.661 RESID 2 (F): CA 54.534 54.534 55.367 -0.834 RESID 2 (F): CB 42.569 42.569 42.715 -0.146 RESID 2 (F): H 9.028 9.028 8.594 0.434 RESID 3 (A): N 117.936 117.936 122.962 -5.026 RESID 3 (A): HA 4.203 4.203 4.640 -0.437 RESID 3 (A): C 179.467 179.467 179.181 0.286 RESID 3 (A): CA 53.158 53.158 52.366 0.792 RESID 3 (A): CB 21.790 21.790 19.715 2.075 RESID 3 (A): H 8.153 8.153 8.777 -0.624 RESID 4 (R): N 117.304 117.304 122.285 -4.981 RESID 4 (R): HA 4.126 4.126 4.222 -0.096 RESID 4 (R): C 172.291 172.291 177.772 -5.481 RESID 4 (R): CA 58.125 58.125 58.499 -0.374 RESID 4 (R): CB 31.551 31.551 29.496 2.055 RESID 4 (R): H 8.087 8.087 8.665 -0.578 RESID 5 (D): N 114.648 114.648 118.321 -3.673 RESID 5 (D): HA 4.624 4.624 4.692 -0.068 RESID 5 (D): C 176.340 176.340 176.336 0.004 RESID 5 (D): CA 52.670 52.670 56.272 -3.602 RESID 5 (D): CB 39.353 39.353 40.910 -1.557 RESID 5 (D): H 8.575 8.575 8.026 0.549 RESID 6 (T): N 119.375 119.375 116.128 3.247 RESID 6 (T): HA 3.892 3.892 4.611 -0.719 RESID 6 (T): C 173.480 173.480 174.274 -0.794 RESID 6 (T): CA 64.915 64.915 63.283 1.632 RESID 6 (T): CB 69.832 69.832 70.081 -0.249 RESID 6 (T): H 7.839 7.839 7.773 0.066 RESID 7 (E): N 129.415 129.415 125.146 4.269 RESID 7 (E): HA 4.365 4.365 4.853 -0.488 RESID 7 (E): C 175.101 175.101 175.204 -0.103 RESID 7 (E): CA 56.940 56.940 55.959 0.980 RESID 7 (E): CB 30.968 30.968 31.053 -0.085 RESID 7 (E): H 8.486 8.486 8.443 0.043 RESID 8 (V): N 115.414 115.414 119.681 -4.267 RESID 8 (V): HA 4.591 4.591 4.563 0.028 RESID 8 (V): C 173.395 173.395 173.224 0.171 RESID 8 (V): CA 60.165 60.165 60.665 -0.500 RESID 8 (V): CB 35.368 35.368 36.112 -0.744 RESID 8 (V): H 8.822 8.822 8.771 0.051 RESID 9 (Y): N 120.860 120.860 125.216 -4.356 RESID 9 (Y): HA 5.606 5.606 5.484 0.122 RESID 9 (Y): C 174.443 174.443 174.219 0.224 RESID 9 (Y): CA 56.104 56.104 56.259 -0.155 RESID 9 (Y): CB 41.601 41.601 41.649 -0.048 RESID 9 (Y): H 7.022 7.022 8.745 -1.723 RESID 10 (Y): N 123.826 123.826 122.321 1.505 RESID 10 (Y): HA 5.107 5.107 5.051 0.056 RESID 10 (Y): C 171.645 171.645 172.362 -0.717 RESID 10 (Y): CA 55.883 55.883 55.879 0.004 RESID 10 (Y): CB 39.757 39.757 40.403 -0.646 RESID 10 (Y): H 8.238 8.238 8.250 -0.012 RESID 11 (E): N 117.049 117.049 117.371 -0.322 RESID 11 (E): HA 5.202 5.202 4.943 0.259 RESID 11 (E): C 175.621 175.621 175.015 0.606 RESID 11 (E): CA 53.583 53.583 55.142 -1.559 RESID 11 (E): CB 33.741 33.741 34.032 -0.291 RESID 11 (E): H 9.475 9.475 8.791 0.684 RESID 12 (N): N 124.309 124.309 120.482 3.827 RESID 12 (N): HA 5.083 5.083 5.420 -0.337 RESID 12 (N): C 178.865 178.865 175.443 3.422 RESID 12 (N): CA 54.681 54.681 54.055 0.626 RESID 12 (N): CB 42.562 42.562 41.165 1.397 RESID 12 (N): H 8.557 8.557 8.810 -0.253 RESID 13 (D): N 118.202 118.202 123.605 -5.403 RESID 13 (D): HA 4.196 4.196 4.772 -0.576 RESID 13 (D): CA 53.719 53.719 54.643 -0.924 RESID 13 (D): CB 40.520 40.520 39.339 1.181 RESID 13 (D): H 9.156 9.156 8.643 0.513 RESID 14 (T): HA 4.447 4.447 3.818 0.629 RESID 14 (T): C 173.920 173.920 173.074 0.846 RESID 14 (T): CA 61.183 61.183 63.709 -2.526 RESID 14 (T): CB 70.379 70.379 67.875 2.504 RESID 15 (V): N 123.244 123.244 118.087 5.157 RESID 15 (V): HA 4.418 4.418 4.486 -0.068 RESID 15 (V): C 173.932 173.932 173.247 0.685 RESID 15 (V): CA 59.552 59.552 59.266 0.286 RESID 15 (V): CB 33.700 33.700 35.625 -1.925 RESID 15 (V): H 8.813 8.813 7.648 1.165 RESID 16 (P): HA 4.415 4.415 4.841 -0.426 RESID 16 (P): C 175.734 175.734 175.350 0.384 RESID 16 (P): CA 62.178 62.178 62.337 -0.159 RESID 16 (P): CB 33.102 33.102 33.105 -0.003 RESID 17 (H): N 118.014 118.014 116.512 1.502 RESID 17 (H): HA 4.254 4.254 4.671 -0.417 RESID 17 (H): C 172.199 172.199 173.327 -1.128 RESID 17 (H): CA 54.860 54.860 55.115 -0.255 RESID 17 (H): CB 31.029 31.029 33.868 -2.839 RESID 17 (H): H 8.403 8.403 8.507 -0.104 RESID 18 (M): N 120.500 120.500 124.101 -3.601 RESID 18 (M): HA 5.456 5.456 5.348 0.108 RESID 18 (M): C 174.777 174.777 174.197 0.580 RESID 18 (M): CA 55.153 55.153 55.143 0.010 RESID 18 (M): CB 34.844 34.844 35.358 -0.514 RESID 18 (M): H 8.018 8.018 8.511 -0.493 RESID 19 (E): N 119.849 119.849 123.571 -3.722 RESID 19 (E): HA 4.818 4.818 4.813 0.005 RESID 19 (E): C 174.613 174.613 174.068 0.545 RESID 19 (E): CA 54.070 54.070 54.904 -0.834 RESID 19 (E): CB 31.905 31.905 32.891 -0.986 RESID 19 (E): H 8.171 8.171 9.179 -1.008 RESID 20 (S): N 115.550 115.550 114.411 1.139 RESID 20 (S): HA 4.633 4.633 4.804 -0.172 RESID 20 (S): C 176.247 176.247 176.185 0.062 RESID 20 (S): CA 58.311 58.311 58.990 -0.679 RESID 20 (S): CB 64.446 64.446 64.051 0.395 RESID 20 (S): H 8.758 8.758 8.737 0.021 RESID 21 (I): N 121.052 121.052 126.571 -5.519 RESID 21 (I): HA 4.077 4.077 3.631 0.446 RESID 21 (I): C 175.552 175.552 176.072 -0.520 RESID 21 (I): CA 60.815 60.815 63.616 -2.801 RESID 21 (I): CB 38.198 38.198 38.086 0.113 RESID 21 (I): H 8.835 8.835 8.505 0.330 RESID 22 (E): N 120.365 120.365 118.411 1.954 RESID 22 (E): HA 3.592 3.592 4.013 -0.421 RESID 22 (E): C 178.128 178.128 178.874 -0.746 RESID 22 (E): CA 59.058 59.058 59.159 -0.101 RESID 22 (E): CB 29.760 29.760 28.810 0.950 RESID 22 (E): H 7.234 7.234 8.675 -1.441 RESID 23 (E): N 123.307 123.307 120.078 3.229 RESID 23 (E): HA 3.969 3.969 4.112 -0.143 RESID 23 (E): C 178.824 178.824 178.974 -0.150 RESID 23 (E): CA 59.207 59.207 58.790 0.417 RESID 23 (E): CB 29.233 29.233 29.764 -0.531 RESID 23 (E): H 7.569 7.569 7.976 -0.407 RESID 24 (M): N 122.370 122.370 119.053 3.317 RESID 24 (M): HA 3.897 3.897 4.290 -0.393 RESID 24 (M): C 177.832 177.832 177.898 -0.066 RESID 24 (M): CA 60.181 60.181 58.934 1.248 RESID 24 (M): CB 32.355 32.355 32.896 -0.541 RESID 24 (M): H 8.068 8.068 7.504 0.564 RESID 25 (Y): N 118.892 118.892 120.685 -1.793 RESID 25 (Y): HA 3.698 3.698 3.980 -0.282 RESID 25 (Y): C 176.770 176.770 177.441 -0.671 RESID 25 (Y): CA 62.577 62.577 61.676 0.901 RESID 25 (Y): CB 39.512 39.512 38.242 1.270 RESID 25 (Y): H 8.677 8.677 8.755 -0.078 RESID 26 (S): N 112.843 112.843 113.748 -0.905 RESID 26 (S): HA 4.006 4.006 4.103 -0.096 RESID 26 (S): C 177.237 177.237 176.553 0.684 RESID 26 (S): CA 61.683 61.683 61.296 0.387 RESID 26 (S): CB 62.995 62.995 62.555 0.440 RESID 26 (S): H 8.145 8.145 7.953 0.192 RESID 27 (K): N 121.857 121.857 122.635 -0.778 RESID 27 (K): HA 3.806 3.806 3.873 -0.067 RESID 27 (K): C 179.315 179.315 178.851 0.464 RESID 27 (K): CA 59.341 59.341 59.336 0.005 RESID 27 (K): CB 32.216 32.216 32.200 0.015 RESID 27 (K): H 7.801 7.801 7.309 0.492 RESID 28 (Y): N 117.347 117.347 118.208 -0.861 RESID 28 (Y): HA 3.974 3.974 4.230 -0.256 RESID 28 (Y): C 178.072 178.072 177.980 0.092 RESID 28 (Y): CA 63.495 63.495 61.031 2.464 RESID 28 (Y): CB 37.825 37.825 38.086 -0.261 RESID 28 (Y): H 7.996 7.996 8.181 -0.185 RESID 29 (A): N 126.231 126.231 121.135 5.096 RESID 29 (A): HA 3.791 3.791 3.995 -0.204 RESID 29 (A): C 181.180 181.180 179.077 2.103 RESID 29 (A): CA 55.167 55.167 54.524 0.643 RESID 29 (A): CB 17.622 17.622 17.960 -0.338 RESID 29 (A): H 9.434 9.434 8.539 0.895 RESID 30 (S): N 111.894 111.894 113.664 -1.770 RESID 30 (S): HA 4.062 4.062 4.270 -0.208 RESID 30 (S): C 174.893 174.893 176.196 -1.303 RESID 30 (S): CA 61.078 61.078 60.921 0.157 RESID 30 (S): CB 62.944 62.944 63.325 -0.381 RESID 30 (S): H 7.204 7.204 7.701 -0.497 RESID 31 (M): N 118.043 118.043 119.194 -1.151 RESID 31 (M): HA 4.210 4.210 4.264 -0.054 RESID 31 (M): C 176.955 176.955 177.753 -0.798 RESID 31 (M): CA 58.001 58.001 58.101 -0.100 RESID 31 (M): CB 35.017 35.017 33.624 1.393 RESID 31 (M): H 6.932 6.932 7.818 -0.886 RESID 32 (N): N 115.159 115.159 114.470 0.689 RESID 32 (N): HA 4.787 4.787 4.876 -0.089 RESID 32 (N): C 176.257 176.257 175.672 0.585 RESID 32 (N): CA 53.266 53.266 52.947 0.320 RESID 32 (N): CB 39.912 39.912 40.169 -0.257 RESID 32 (N): H 8.651 8.651 8.166 0.485 RESID 33 (G): N 110.477 110.477 109.079 1.398 RESID 33 (G): C 169.958 169.958 172.137 -2.179 RESID 33 (G): CA 44.388 44.388 44.790 -0.402 RESID 33 (G): H 7.592 7.592 7.467 0.125 RESID 34 (E): N 113.563 113.563 119.811 -6.248 RESID 34 (E): HA 5.028 5.028 5.126 -0.098 RESID 34 (E): C 175.936 175.936 176.050 -0.114 RESID 34 (E): CA 54.112 54.112 55.157 -1.045 RESID 34 (E): CB 34.125 34.125 32.479 1.646 RESID 34 (E): H 7.595 7.595 8.396 -0.801 RESID 35 (L): N 125.347 125.347 124.946 0.401 RESID 35 (L): HA 5.102 5.102 4.932 0.170 RESID 35 (L): C 174.253 174.253 175.011 -0.758 RESID 35 (L): CA 52.102 52.102 52.063 0.039 RESID 35 (L): CB 43.977 43.977 43.211 0.766 RESID 35 (L): H 9.367 9.367 8.930 0.437 RESID 36 (P): HA 4.371 4.371 4.313 0.058 RESID 36 (P): C 176.558 176.558 175.708 0.850 RESID 36 (P): CA 63.039 63.039 62.522 0.517 RESID 36 (P): CB 31.452 31.452 32.447 -0.995 RESID 37 (F): N 126.409 126.409 120.200 6.209 RESID 37 (F): HA 4.288 4.288 4.700 -0.412 RESID 37 (F): C 173.457 173.457 176.718 -3.261 RESID 37 (F): CA 57.970 57.970 56.577 1.393 RESID 37 (F): CB 43.043 43.043 42.332 0.711 RESID 37 (F): H 8.238 8.238 7.943 0.295 RESID 38 (D): N 127.811 127.811 123.291 4.520 RESID 38 (D): HA 3.798 3.798 4.292 -0.494 RESID 38 (D): C 175.643 175.643 176.542 -0.899 RESID 38 (D): CA 56.400 56.400 56.951 -0.551 RESID 38 (D): CB 39.306 39.306 40.768 -1.462 RESID 38 (D): H 8.458 8.458 8.128 0.330 RESID 39 (N): N 121.911 121.911 114.522 7.389 RESID 39 (N): HA 4.937 4.937 4.989 -0.052 RESID 39 (N): C 174.420 174.420 174.342 0.078 RESID 39 (N): CA 53.242 53.242 53.085 0.157 RESID 39 (N): CB 39.184 39.184 40.510 -1.326 RESID 39 (N): H 7.967 7.967 9.027 -1.060 RESID 40 (G): N 110.954 110.954 106.335 4.619 RESID 40 (G): C 172.869 172.869 171.798 1.071 RESID 40 (G): CA 45.774 45.774 45.857 -0.083 RESID 40 (G): H 8.536 8.536 7.474 1.062 RESID 41 (Y): N 126.116 126.116 117.941 8.175 RESID 41 (Y): HA 5.242 5.242 5.275 -0.033 RESID 41 (Y): C 172.543 172.543 173.415 -0.872 RESID 41 (Y): CA 57.343 57.343 57.369 -0.026 RESID 41 (Y): CB 44.523 44.523 43.947 0.576 RESID 41 (Y): H 8.745 8.745 8.511 0.234 RESID 42 (A): N 120.696 120.696 121.812 -1.116 RESID 42 (A): HA 5.957 5.957 5.520 0.437 RESID 42 (A): C 176.157 176.157 175.020 1.137 RESID 42 (A): CA 50.071 50.071 50.359 -0.288 RESID 42 (A): CB 24.628 24.628 23.297 1.331 RESID 42 (A): H 9.509 9.509 9.436 0.073 RESID 43 (V): N 120.797 120.797 122.675 -1.878 RESID 43 (V): HA 4.808 4.808 4.973 -0.165 RESID 43 (V): C 174.184 174.184 173.943 0.241 RESID 43 (V): CA 57.765 57.765 57.908 -0.143 RESID 43 (V): CB 35.832 35.832 34.742 1.090 RESID 43 (V): H 9.009 9.009 9.012 -0.003 RESID 44 (P): HA 4.293 4.293 4.498 -0.205 RESID 44 (P): C 175.112 175.112 175.857 -0.745 RESID 44 (P): CA 62.372 62.372 62.413 -0.042 RESID 44 (P): CB 32.388 32.388 31.764 0.624 RESID 45 (L): N 117.422 117.422 125.214 -7.792 RESID 45 (L): HA 4.105 4.105 4.485 -0.380 RESID 45 (L): C 175.115 175.115 176.087 -0.972 RESID 45 (L): CA 53.075 53.075 53.919 -0.844 RESID 45 (L): CB 44.323 44.323 43.594 0.729 RESID 45 (L): H 7.239 7.239 8.537 -1.298 RESID 46 (D): N 120.030 120.030 120.429 -0.399 RESID 46 (D): HA 4.648 4.648 4.639 0.009 RESID 46 (D): C 175.048 175.048 175.517 -0.469 RESID 46 (D): CA 53.397 53.397 53.177 0.220 RESID 46 (D): CB 43.053 43.053 42.979 0.074 RESID 46 (D): H 7.998 7.998 8.297 -0.299 RESID 47 (N): N 120.126 120.126 119.422 0.704 RESID 47 (N): HA 4.027 4.027 3.972 0.055 RESID 47 (N): C 172.880 172.880 173.530 -0.650 RESID 47 (N): CA 54.059 54.059 54.319 -0.260 RESID 47 (N): CB 38.245 38.245 37.964 0.281 RESID 47 (N): H 8.182 8.182 8.664 -0.482 RESID 48 (V): N 118.757 118.757 117.225 1.532 RESID 48 (V): HA 4.513 4.513 4.848 -0.335 RESID 48 (V): C 174.644 174.644 174.526 0.118 RESID 48 (V): CA 62.134 62.134 61.109 1.025 RESID 48 (V): CB 32.769 32.769 32.505 0.264 RESID 48 (V): H 7.875 7.875 7.496 0.379 RESID 49 (F): N 125.701 125.701 126.101 -0.400 RESID 49 (F): HA 5.141 5.141 5.561 -0.420 RESID 49 (F): C 174.588 174.588 174.657 -0.069 RESID 49 (F): CA 56.307 56.307 56.127 0.180 RESID 49 (F): CB 42.885 42.885 43.131 -0.246 RESID 49 (F): H 9.091 9.091 9.210 -0.119 RESID 50 (V): N 111.497 111.497 115.802 -4.305 RESID 50 (V): HA 4.792 4.792 4.918 -0.126 RESID 50 (V): C 175.105 175.105 174.102 1.003 RESID 50 (V): CA 58.748 58.748 60.380 -1.632 RESID 50 (V): CB 34.786 34.786 35.726 -0.940 RESID 50 (V): H 8.945 8.945 9.258 -0.313 RESID 51 (Y): N 118.900 118.900 124.798 -5.898 RESID 51 (Y): HA 5.153 5.153 4.954 0.199 RESID 51 (Y): C 174.963 174.963 174.643 0.320 RESID 51 (Y): CA 58.434 58.434 59.364 -0.930 RESID 51 (Y): CB 40.458 40.458 39.437 1.021 RESID 51 (Y): H 9.307 9.307 9.325 -0.018 RESID 52 (T): N 115.444 115.444 121.221 -5.777 RESID 52 (T): HA 4.646 4.646 4.641 0.005 RESID 52 (T): C 170.084 170.084 171.914 -1.830 RESID 52 (T): CA 59.514 59.514 60.192 -0.678 RESID 52 (T): CB 70.842 70.842 71.770 -0.928 RESID 52 (T): H 9.094 9.094 8.877 0.217 RESID 53 (L): N 128.005 128.005 125.966 2.039 RESID 53 (L): HA 4.849 4.849 4.962 -0.113 RESID 53 (L): C 175.438 175.438 175.451 -0.013 RESID 53 (L): CA 53.344 53.344 53.467 -0.122 RESID 53 (L): CB 45.361 45.361 45.197 0.164 RESID 53 (L): H 8.769 8.769 8.537 0.232 RESID 54 (D): N 127.245 127.245 127.242 0.003 RESID 54 (D): HA 4.803 4.803 4.802 0.001 RESID 54 (D): C 176.380 176.380 176.866 -0.486 RESID 54 (D): CA 52.635 52.635 52.860 -0.225 RESID 54 (D): CB 41.425 41.425 41.278 0.147 RESID 54 (D): H 8.862 8.862 8.822 0.040 RESID 55 (I): N 123.723 123.723 124.680 -0.957 RESID 55 (I): HA 3.550 3.550 3.875 -0.325 RESID 55 (I): C 176.745 176.745 176.610 0.135 RESID 55 (I): CA 64.418 64.418 62.126 2.292 RESID 55 (I): CB 37.910 37.910 36.966 0.944 RESID 55 (I): H 8.411 8.411 8.313 0.098 RESID 56 (A): N 122.180 122.180 121.345 0.835 RESID 56 (A): HA 4.197 4.197 4.279 -0.082 RESID 56 (A): C 178.897 178.897 178.891 0.006 RESID 56 (A): CA 54.531 54.531 54.127 0.404 RESID 56 (A): CB 18.680 18.680 19.320 -0.640 RESID 56 (A): H 8.176 8.176 8.003 0.173 RESID 57 (S): N 109.857 109.857 113.040 -3.183 RESID 57 (S): HA 4.494 4.494 4.512 -0.018 RESID 57 (S): C 176.008 176.008 175.658 0.350 RESID 57 (S): CA 58.195 58.195 58.678 -0.483 RESID 57 (S): CB 65.489 65.489 64.736 0.753 RESID 57 (S): H 7.524 7.524 7.721 -0.197 RESID 58 (G): N 113.073 113.073 110.535 2.538 RESID 58 (G): C 173.226 173.226 173.775 -0.549 RESID 58 (G): CA 45.959 45.959 45.669 0.290 RESID 58 (G): H 8.529 8.529 8.464 0.065 RESID 59 (E): N 119.049 119.049 119.488 -0.439 RESID 59 (E): HA 4.358 4.358 4.498 -0.140 RESID 59 (E): C 175.149 175.149 175.346 -0.197 RESID 59 (E): CA 56.564 56.564 54.784 1.780 RESID 59 (E): CB 32.141 32.141 31.956 0.185 RESID 59 (E): H 7.716 7.716 7.629 0.087 RESID 60 (I): N 123.022 123.022 123.269 -0.247 RESID 60 (I): HA 5.020 5.020 4.690 0.330 RESID 60 (I): C 175.430 175.430 176.141 -0.711 RESID 60 (I): CA 59.819 59.819 59.846 -0.027 RESID 60 (I): CB 38.821 38.821 38.362 0.459 RESID 60 (I): H 8.270 8.270 8.519 -0.249 RESID 61 (K): N 123.337 123.337 124.891 -1.554 RESID 61 (K): HA 4.784 4.784 4.665 0.119 RESID 61 (K): C 173.959 173.959 174.052 -0.093 RESID 61 (K): CA 54.059 54.059 54.270 -0.211 RESID 61 (K): CB 35.950 35.950 35.426 0.524 RESID 61 (K): H 8.608 8.608 8.804 -0.196 RESID 62 (K): N 120.975 120.975 121.403 -0.428 RESID 62 (K): HA 5.009 5.009 5.063 -0.054 RESID 62 (K): C 176.663 176.663 176.475 0.188 RESID 62 (K): CA 55.296 55.296 55.972 -0.676 RESID 62 (K): CB 34.274 34.274 33.805 0.469 RESID 62 (K): H 8.377 8.377 8.510 -0.133 RESID 63 (T): N 119.210 119.210 118.269 0.941 RESID 63 (T): HA 4.789 4.789 4.877 -0.088 RESID 63 (T): C 171.618 171.618 172.447 -0.829 RESID 63 (T): CA 60.560 60.560 60.375 0.185 RESID 63 (T): CB 70.354 70.354 71.280 -0.926 RESID 63 (T): H 9.161 9.161 9.146 0.015 RESID 64 (R): N 123.382 123.382 121.570 1.812 RESID 64 (R): HA 4.334 4.334 5.084 -0.750 RESID 64 (R): C 176.315 176.315 174.869 1.446 RESID 64 (R): CA 56.264 56.264 54.911 1.353 RESID 64 (R): CB 31.797 31.797 31.872 -0.075 RESID 64 (R): H 7.681 7.681 8.503 -0.822 RESID 65 (A): N 123.625 123.625 123.625 0.000 RESID 65 (A): HA 4.729 4.729 4.816 -0.087 RESID 65 (A): C 176.171 176.171 175.961 0.210 RESID 65 (A): CA 50.258 50.258 50.205 0.053 RESID 65 (A): CB 20.725 20.725 21.310 -0.585 RESID 65 (A): H 7.712 7.712 8.460 -0.748 RESID 66 (S): N 114.972 114.972 116.303 -1.331 RESID 66 (S): HA 4.431 4.431 4.584 -0.153 RESID 66 (S): C 174.716 174.716 173.803 0.913 RESID 66 (S): CA 59.415 59.415 58.945 0.470 RESID 66 (S): CB 64.509 64.509 65.136 -0.627 RESID 66 (S): H 8.722 8.722 8.678 0.044 RESID 67 (Y): N 114.592 114.592 113.200 1.392 RESID 67 (Y): HA 5.009 5.009 5.176 -0.167 RESID 67 (Y): C 172.925 172.925 173.533 -0.608 RESID 67 (Y): CA 56.689 56.689 55.419 1.270 RESID 67 (Y): CB 41.056 41.056 39.794 1.262 RESID 67 (Y): H 6.904 6.904 7.258 -0.354 RESID 68 (I): N 118.500 118.500 118.582 -0.082 RESID 68 (I): HA 5.028 5.028 4.461 0.567 RESID 68 (I): C 173.774 173.774 175.131 -1.357 RESID 68 (I): CA 59.757 59.757 60.638 -0.881 RESID 68 (I): CB 40.456 40.456 39.349 1.107 RESID 68 (I): H 8.740 8.740 8.620 0.120 RESID 69 (Y): N 128.743 128.743 126.181 2.562 RESID 69 (Y): HA 5.947 5.947 5.713 0.234 RESID 69 (Y): C 173.785 173.785 173.605 0.180 RESID 69 (Y): CA 55.555 55.555 56.660 -1.105 RESID 69 (Y): CB 43.769 43.769 43.214 0.555 RESID 69 (Y): H 9.214 9.214 9.209 0.005 RESID 70 (R): N 122.730 122.730 123.735 -1.005 RESID 70 (R): HA 5.215 5.215 5.650 -0.435 RESID 70 (R): C 172.672 172.672 173.865 -1.193 RESID 70 (R): CA 53.893 53.893 54.541 -0.648 RESID 70 (R): CB 34.568 34.568 34.964 -0.396 RESID 70 (R): H 8.670 8.670 8.955 -0.285 RESID 71 (E): N 115.712 115.712 118.629 -2.917 RESID 71 (E): HA 4.787 4.787 5.163 -0.376 RESID 71 (E): C 173.914 173.914 174.525 -0.611 RESID 71 (E): CA 54.946 54.946 55.243 -0.298 RESID 71 (E): CB 33.208 33.208 34.080 -0.872 RESID 71 (E): H 8.130 8.130 9.457 -1.327 RESID 72 (K): N 125.480 125.480 121.423 4.057 RESID 72 (K): HA 4.271 4.271 4.772 -0.501 RESID 72 (K): C 176.524 176.524 175.939 0.585 RESID 72 (K): CA 56.247 56.247 55.014 1.233 RESID 72 (K): CB 32.695 32.695 34.024 -1.329 RESID 72 (K): H 8.631 8.631 8.286 0.345 RESID 73 (V): N 118.481 118.481 119.886 -1.405 RESID 73 (V): HA 4.605 4.605 4.573 0.032 RESID 73 (V): C 174.990 174.990 175.096 -0.106 RESID 73 (V): CA 59.921 59.921 60.169 -0.248 RESID 73 (V): CB 36.292 36.292 35.306 0.986 RESID 73 (V): H 8.097 8.097 8.093 0.004 RESID 74 (E): N 120.820 120.820 120.836 -0.016 RESID 74 (E): HA 4.208 4.208 4.480 -0.272 RESID 74 (E): C 177.494 177.494 175.926 1.568 RESID 74 (E): CA 59.862 59.862 56.818 3.044 RESID 74 (E): CB 31.060 31.060 30.510 0.550 RESID 74 (E): H 8.321 8.321 8.793 -0.472 RESID 75 (K): N 117.911 117.911 119.185 -1.274 RESID 75 (K): HA 5.233 5.233 5.139 0.094 RESID 75 (K): C 175.100 175.100 175.153 -0.053 RESID 75 (K): CA 55.133 55.133 54.505 0.627 RESID 75 (K): CB 36.248 36.248 33.986 2.263 RESID 75 (K): H 7.897 7.897 7.642 0.255 RESID 76 (L): N 116.247 116.247 124.531 -8.284 RESID 76 (L): HA 4.502 4.502 4.709 -0.207 RESID 76 (L): C 174.565 174.565 174.361 0.204 RESID 76 (L): CA 52.510 52.510 53.668 -1.158 RESID 76 (L): CB 45.587 45.587 47.280 -1.693 RESID 76 (L): H 8.211 8.211 8.971 -0.760 RESID 77 (I): N 119.377 119.377 121.277 -1.900 RESID 77 (I): HA 4.515 4.515 4.792 -0.277 RESID 77 (I): C 174.611 174.611 174.265 0.346 RESID 77 (I): CA 59.306 59.306 60.124 -0.818 RESID 77 (I): CB 37.990 37.990 40.215 -2.224 RESID 77 (I): H 9.119 9.119 9.013 0.106 RESID 78 (E): N 126.373 126.373 128.165 -1.792 RESID 78 (E): HA 4.984 4.984 5.066 -0.082 RESID 78 (E): C 175.253 175.253 175.524 -0.271 RESID 78 (E): CA 54.562 54.562 54.628 -0.066 RESID 78 (E): CB 32.412 32.412 31.872 0.540 RESID 78 (E): H 9.290 9.290 8.905 0.385 RESID 79 (I): N 131.308 131.308 128.853 2.455 RESID 79 (I): HA 4.494 4.494 4.624 -0.130 RESID 79 (I): C 174.702 174.702 174.746 -0.044 RESID 79 (I): CA 60.736 60.736 60.452 0.284 RESID 79 (I): CB 39.745 39.745 39.175 0.570 RESID 79 (I): H 9.425 9.425 9.197 0.228 RESID 80 (K): N 127.244 127.244 127.486 -0.242 RESID 80 (K): HA 4.706 4.706 4.946 -0.240 RESID 80 (K): C 175.915 175.915 175.620 0.295 RESID 80 (K): CA 55.745 55.745 55.285 0.460 RESID 80 (K): CB 33.514 33.514 34.959 -1.445 RESID 80 (K): H 8.694 8.694 8.748 -0.054 RESID 81 (L): N 122.828 122.828 123.165 -0.337 RESID 81 (L): HA 5.339 5.339 5.111 0.228 RESID 81 (L): C 180.194 180.194 178.145 2.049 RESID 81 (L): CA 53.341 53.341 53.382 -0.041 RESID 81 (L): CB 43.783 43.783 44.432 -0.649 RESID 81 (L): H 8.525 8.525 8.912 -0.387 RESID 82 (S): N 120.136 120.136 118.271 1.865 RESID 82 (S): HA 4.136 4.136 4.283 -0.147 RESID 82 (S): C 174.725 174.725 175.649 -0.924 RESID 82 (S): CA 61.236 61.236 60.903 0.333 RESID 82 (S): CB 62.671 62.671 63.440 -0.769 RESID 82 (S): H 9.685 9.685 8.873 0.812 RESID 83 (S): N 113.367 113.367 114.604 -1.237 RESID 83 (S): HA 4.285 4.285 4.515 -0.230 RESID 83 (S): C 175.532 175.532 174.920 0.612 RESID 83 (S): CA 57.503 57.503 58.857 -1.354 RESID 83 (S): CB 63.300 63.300 62.964 0.336 RESID 83 (S): H 7.569 7.569 8.434 -0.865 RESID 84 (G): N 109.143 109.143 109.199 -0.056 RESID 84 (G): C 173.852 173.852 173.548 0.304 RESID 84 (G): CA 44.914 44.914 45.085 -0.171 RESID 84 (G): H 8.071 8.071 7.748 0.323 RESID 85 (Y): N 119.419 119.419 120.884 -1.465 RESID 85 (Y): HA 4.666 4.666 4.639 0.027 RESID 85 (Y): C 173.825 173.825 173.995 -0.170 RESID 85 (Y): CA 57.055 57.055 56.605 0.450 RESID 85 (Y): CB 39.769 39.769 39.891 -0.122 RESID 85 (Y): H 6.740 6.740 7.825 -1.085 RESID 86 (S): N 115.074 115.074 116.379 -1.305 RESID 86 (S): HA 5.298 5.298 5.094 0.204 RESID 86 (S): C 172.621 172.621 172.755 -0.134 RESID 86 (S): CA 56.852 56.852 56.825 0.027 RESID 86 (S): CB 65.893 65.893 66.241 -0.348 RESID 86 (S): H 8.166 8.166 7.249 0.917 RESID 87 (L): N 124.037 124.037 124.464 -0.427 RESID 87 (L): HA 4.546 4.546 4.736 -0.190 RESID 87 (L): C 172.624 172.624 175.053 -2.429 RESID 87 (L): CA 54.054 54.054 53.910 0.144 RESID 87 (L): CB 45.297 45.297 45.095 0.202 RESID 87 (L): H 8.874 8.874 9.182 -0.308 RESID 88 (K): N 126.211 126.211 127.983 -1.772 RESID 88 (K): HA 5.377 5.377 5.217 0.160 RESID 88 (K): C 175.184 175.184 175.019 0.165 RESID 88 (K): CA 55.626 55.626 55.131 0.495 RESID 88 (K): CB 33.740 33.740 33.206 0.534 RESID 88 (K): H 8.681 8.681 8.794 -0.113 RESID 89 (V): N 113.995 113.995 120.287 -6.292 RESID 89 (V): HA 5.316 5.316 4.898 0.418 RESID 89 (V): C 174.931 174.931 175.161 -0.230 RESID 89 (V): CA 57.727 57.727 58.929 -1.202 RESID 89 (V): CB 37.167 37.167 35.430 1.737 RESID 89 (V): H 8.614 8.614 8.950 -0.336 RESID 90 (T): N 110.896 110.896 115.116 -4.220 RESID 90 (T): HA 4.356 4.356 4.675 -0.319 RESID 90 (T): C 173.950 173.950 175.199 -1.249 RESID 90 (T): CA 60.794 60.794 60.388 0.406 RESID 90 (T): CB 67.685 67.685 68.179 -0.494 RESID 90 (T): H 8.329 8.329 7.938 0.391 RESID 91 (P): HA 4.148 4.148 4.306 -0.158 RESID 91 (P): C 176.265 176.265 178.121 -1.856 RESID 91 (P): CA 66.409 66.409 65.504 0.905 RESID 91 (P): CB 32.068 32.068 31.780 0.288 RESID 92 (S): N 106.310 106.310 111.979 -5.669 RESID 92 (S): HA 4.469 4.469 4.416 0.053 RESID 92 (S): C 173.883 173.883 174.268 -0.385 RESID 92 (S): CA 57.301 57.301 58.428 -1.127 RESID 92 (S): CB 63.470 63.470 62.845 0.625 RESID 92 (S): H 7.636 7.636 8.305 -0.669 RESID 93 (H): N 127.779 127.779 123.792 3.987 RESID 93 (H): HA 4.383 4.383 4.601 -0.218 RESID 93 (H): C 173.836 173.836 173.335 0.501 RESID 93 (H): CA 55.722 55.722 54.526 1.196 RESID 93 (H): CB 33.069 33.069 30.250 2.819 RESID 93 (H): H 8.035 8.035 7.590 0.445 RESID 94 (P): HA 4.266 4.266 4.336 -0.070 RESID 94 (P): C 175.370 175.370 175.104 0.266 RESID 94 (P): CA 62.587 62.587 62.313 0.274 RESID 94 (P): CB 32.600 32.600 32.260 0.341 RESID 95 (V): N 127.151 127.151 122.616 4.535 RESID 95 (V): HA 4.364 4.364 4.403 -0.039 RESID 95 (V): C 174.196 174.196 175.685 -1.489 RESID 95 (V): CA 61.493 61.493 60.975 0.518 RESID 95 (V): CB 34.238 34.238 34.287 -0.049 RESID 95 (V): H 9.618 9.618 8.840 0.778 RESID 96 (L): N 130.214 130.214 128.173 2.041 RESID 96 (L): HA 3.929 3.929 4.334 -0.405 RESID 96 (L): C 174.013 174.013 175.048 -1.035 RESID 96 (L): CA 54.977 54.977 54.563 0.414 RESID 96 (L): CB 40.168 40.168 41.400 -1.232 RESID 96 (L): H 8.563 8.563 8.630 -0.067 RESID 97 (L): N 128.193 128.193 127.441 0.752 RESID 97 (L): HA 5.549 5.549 5.323 0.226 RESID 97 (L): C 176.507 176.507 175.390 1.117 RESID 97 (L): CA 52.530 52.530 53.637 -1.107 RESID 97 (L): CB 45.894 45.894 45.451 0.443 RESID 97 (L): H 8.817 8.817 8.954 -0.137 RESID 98 (F): N 118.850 118.850 122.063 -3.213 RESID 98 (F): HA 4.825 4.825 5.200 -0.375 RESID 98 (F): C 175.879 175.879 174.697 1.182 RESID 98 (F): CA 56.573 56.573 56.852 -0.279 RESID 98 (F): CB 39.816 39.816 41.110 -1.294 RESID 98 (F): H 8.029 8.029 8.507 -0.478 RESID 99 (R): N 131.780 131.780 127.340 4.440 RESID 99 (R): HA 4.349 4.349 4.436 -0.087 RESID 99 (R): C 173.886 173.886 174.414 -0.528 RESID 99 (R): CA 55.670 55.670 55.768 -0.098 RESID 99 (R): CB 31.427 31.427 31.154 0.273 RESID 99 (R): H 8.293 8.293 8.204 0.089 RESID 100 (D): N 122.005 122.005 117.181 4.824 RESID 100 (D): HA 4.140 4.140 4.255 -0.115 RESID 100 (D): C 174.790 174.790 175.154 -0.364 RESID 100 (D): CA 54.491 54.491 55.211 -0.720 RESID 100 (D): CB 39.085 39.085 40.813 -1.728 RESID 100 (D): H 8.079 8.079 8.381 -0.302 RESID 101 (G): N 104.639 104.639 103.294 1.345 RESID 101 (G): C 172.482 172.482 171.957 0.525 RESID 101 (G): CA 43.322 43.322 43.556 -0.234 RESID 101 (G): H 5.574 5.574 6.765 -1.191 RESID 102 (L): N 120.747 120.747 121.233 -0.486 RESID 102 (L): HA 4.612 4.612 4.465 0.147 RESID 102 (L): C 177.127 177.127 176.670 0.457 RESID 102 (L): CA 55.166 55.166 55.844 -0.678 RESID 102 (L): CB 41.706 41.706 40.929 0.777 RESID 102 (L): H 8.180 8.180 8.510 -0.330 RESID 103 (Q): N 122.509 122.509 121.613 0.896 RESID 103 (Q): HA 4.365 4.365 4.486 -0.121 RESID 103 (Q): C 173.389 173.389 173.757 -0.368 RESID 103 (Q): CA 54.601 54.601 53.712 0.888 RESID 103 (Q): CB 33.163 33.163 31.596 1.567 RESID 103 (Q): H 8.769 8.769 8.474 0.295 RESID 104 (W): N 123.852 123.852 123.500 0.352 RESID 104 (W): HA 5.022 5.022 5.229 -0.207 RESID 104 (W): C 176.621 176.621 176.100 0.521 RESID 104 (W): CA 55.603 55.603 56.212 -0.609 RESID 104 (W): CB 29.791 29.791 30.551 -0.760 RESID 104 (W): H 8.424 8.424 8.687 -0.263 RESID 105 (V): N 128.055 128.055 124.590 3.465 RESID 105 (V): HA 4.619 4.619 4.588 0.031 RESID 105 (V): C 173.117 173.117 174.135 -1.018 RESID 105 (V): CA 59.144 59.144 58.633 0.512 RESID 105 (V): CB 36.577 36.577 34.982 1.595 RESID 105 (V): H 9.514 9.514 8.989 0.525 RESID 106 (P): HA 4.073 4.073 4.562 -0.489 RESID 106 (P): C 177.975 177.975 177.918 0.057 RESID 106 (P): CA 63.186 63.186 62.341 0.845 RESID 106 (P): CB 32.288 32.288 32.151 0.137 RESID 107 (A): N 126.217 126.217 128.329 -2.112 RESID 107 (A): HA 3.912 3.912 3.963 -0.051 RESID 107 (A): C 178.663 178.663 179.447 -0.784 RESID 107 (A): CA 55.744 55.744 54.947 0.797 RESID 107 (A): CB 19.902 19.902 18.562 1.340 RESID 107 (A): H 8.580 8.580 8.520 0.060 RESID 108 (A): N 114.533 114.533 119.949 -5.416 RESID 108 (A): HA 3.943 3.943 4.071 -0.128 RESID 108 (A): C 178.282 178.282 178.859 -0.577 RESID 108 (A): CA 54.047 54.047 54.301 -0.254 RESID 108 (A): CB 19.190 19.190 18.820 0.370 RESID 108 (A): H 8.445 8.445 8.188 0.257 RESID 109 (E): N 115.391 115.391 115.488 -0.097 RESID 109 (E): HA 4.238 4.238 4.505 -0.267 RESID 109 (E): C 176.332 176.332 175.860 0.472 RESID 109 (E): CA 55.541 55.541 55.810 -0.269 RESID 109 (E): CB 30.400 30.400 30.734 -0.334 RESID 109 (E): H 8.442 8.442 8.087 0.355 RESID 110 (V): N 123.841 123.841 119.923 3.918 RESID 110 (V): HA 3.702 3.702 4.062 -0.360 RESID 110 (V): C 174.370 174.370 175.712 -1.342 RESID 110 (V): CA 63.731 63.731 63.168 0.563 RESID 110 (V): CB 31.337 31.337 32.525 -1.188 RESID 110 (V): H 7.415 7.415 7.172 0.243 RESID 111 (K): N 127.429 127.429 125.222 2.207 RESID 111 (K): HA 4.859 4.859 4.825 0.034 RESID 111 (K): C 173.545 173.545 173.790 -0.245 RESID 111 (K): CA 52.966 52.966 52.559 0.407 RESID 111 (K): CB 33.950 33.950 33.059 0.890 RESID 111 (K): H 9.357 9.357 8.971 0.386 RESID 112 (P): HA 3.947 3.947 4.294 -0.347 RESID 112 (P): C 177.352 177.352 177.493 -0.141 RESID 112 (P): CA 63.794 63.794 63.937 -0.143 RESID 112 (P): CB 30.987 30.987 31.372 -0.385 RESID 113 (G): N 114.201 114.201 112.584 1.617 RESID 113 (G): C 175.631 175.631 174.615 1.016 RESID 113 (G): CA 45.040 45.040 44.918 0.122 RESID 113 (G): H 8.959 8.959 8.058 0.901 RESID 114 (D): N 120.196 120.196 121.473 -1.277 RESID 114 (D): HA 4.793 4.793 4.604 0.189 RESID 114 (D): C 174.294 174.294 175.210 -0.916 RESID 114 (D): CA 55.690 55.690 55.242 0.448 RESID 114 (D): CB 42.859 42.859 41.795 1.064 RESID 114 (D): H 7.969 7.969 7.563 0.406 RESID 115 (V): N 118.255 118.255 120.254 -1.999 RESID 115 (V): HA 4.633 4.633 4.632 0.001 RESID 115 (V): C 174.847 174.847 175.660 -0.813 RESID 115 (V): CA 61.329 61.329 61.624 -0.295 RESID 115 (V): CB 34.050 34.050 32.460 1.590 RESID 115 (V): H 9.226 9.226 8.649 0.577 RESID 116 (V): N 126.711 126.711 128.345 -1.634 RESID 116 (V): HA 4.610 4.610 4.637 -0.027 RESID 116 (V): C 175.688 175.688 175.865 -0.177 RESID 116 (V): CA 60.962 60.962 61.414 -0.452 RESID 116 (V): CB 33.333 33.333 33.276 0.057 RESID 116 (V): H 8.953 8.953 9.243 -0.290 RESID 117 (V): N 127.277 127.277 125.001 2.276 RESID 117 (V): HA 4.421 4.421 4.407 0.014 RESID 117 (V): C 175.254 175.254 175.687 -0.433 RESID 117 (V): CA 62.522 62.522 62.711 -0.189 RESID 117 (V): CB 32.997 32.997 31.845 1.152 RESID 117 (V): H 8.095 8.095 8.443 -0.348 RESID 118 (G): N 114.178 114.178 114.401 -0.223 RESID 118 (G): C 172.131 172.131 171.936 0.195 RESID 118 (G): CA 43.859 43.859 45.763 -1.903 RESID 118 (G): H 8.672 8.672 8.860 -0.188 RESID 119 (V): N 115.050 115.050 119.589 -4.539 RESID 119 (V): HA 4.710 4.710 4.387 0.323 RESID 119 (V): C 176.094 176.094 174.060 2.034 RESID 119 (V): CA 59.556 59.556 60.056 -0.499 RESID 119 (V): CB 33.825 33.825 35.624 -1.799 RESID 119 (V): H 8.878 8.878 7.905 0.973 RESID 120 (R): N 122.088 122.088 124.338 -2.250 RESID 120 (R): HA 4.083 4.083 4.287 -0.204 RESID 120 (R): CA 57.109 57.109 57.210 -0.101 RESID 120 (R): CB 30.333 30.333 29.433 0.900 RESID 120 (R): H 8.074 8.074 8.720 -0.646 RESID 122 (E): HA 3.847 3.847 4.043 -0.196 RESID 122 (E): C 177.588 177.588 178.288 -0.700 RESID 122 (E): CA 58.484 58.484 58.805 -0.321 RESID 122 (E): CB 29.328 29.328 28.836 0.492 RESID 123 (V): N 117.684 117.684 119.470 -1.786 RESID 123 (V): HA 3.552 3.552 3.936 -0.384 RESID 123 (V): C 176.621 176.621 177.839 -1.218 RESID 123 (V): CA 64.512 64.512 63.744 0.768 RESID 123 (V): CB 31.373 31.373 31.617 -0.244 RESID 123 (V): H 7.478 7.478 7.344 0.134 RESID 124 (L): HA 3.541 3.541 3.954 -0.413 RESID 124 (L): CA 56.172 56.172 56.474 -0.302 RESID 124 (L): CB 41.018 41.018 41.611 -0.593 RESID 125 (R): N 115.731 115.731 116.960 -1.229 RESID 125 (R): HA 4.079 4.079 4.307 -0.228 RESID 125 (R): CA 56.395 56.395 55.773 0.622 RESID 125 (R): CB 30.616 30.616 30.215 0.401 RESID 125 (R): H 7.309 7.309 7.501 -0.192 RESID 128 (I): HA 4.259 4.259 4.082 0.177 RESID 128 (I): C 175.364 175.364 175.070 0.294 RESID 128 (I): CA 60.258 60.258 60.699 -0.441 RESID 128 (I): CB 39.468 39.468 36.822 2.646 RESID 129 (I): N 124.348 124.348 123.988 0.360 RESID 129 (I): HA 4.134 4.134 4.322 -0.188 RESID 129 (I): C 175.405 175.405 175.481 -0.076 RESID 129 (I): CA 61.037 61.037 60.148 0.888 RESID 129 (I): CB 38.665 38.665 36.312 2.353 RESID 129 (I): H 8.144 8.144 7.576 0.568 RESID 130 (S): N 119.415 119.415 121.459 -2.044 RESID 130 (S): HA 4.556 4.556 4.575 -0.019 RESID 130 (S): C 173.783 173.783 174.295 -0.512 RESID 130 (S): CA 57.557 57.557 57.927 -0.370 RESID 130 (S): CB 64.702 64.702 64.073 0.629 RESID 130 (S): H 8.042 8.042 8.595 -0.553 RESID 131 (K): N 122.113 122.113 126.726 -4.613 RESID 131 (K): HA 4.251 4.251 4.654 -0.403 RESID 131 (K): CA 57.112 57.112 55.905 1.207 RESID 131 (K): CB 33.030 33.030 33.713 -0.683 RESID 131 (K): H 8.188 8.188 8.522 -0.334 RESID 132 (G): N 110.137 110.137 106.926 3.211 RESID 132 (G): C 173.028 173.028 173.958 -0.930 RESID 132 (G): CA 45.721 45.721 45.088 0.633 RESID 132 (G): H 8.434 8.434 8.718 -0.284 RESID 133 (E): N 121.480 121.480 119.301 2.179 RESID 133 (E): HA 4.260 4.260 4.652 -0.392 RESID 133 (E): C 175.341 175.341 174.910 0.431 RESID 133 (E): CA 55.948 55.948 54.958 0.991 RESID 133 (E): CB 30.426 30.426 32.410 -1.984 RESID 133 (E): H 7.586 7.586 8.123 -0.537 RESID 134 (L): HA 4.506 4.506 4.794 -0.288 RESID 134 (L): C 175.688 175.688 174.772 0.916 RESID 134 (L): CA 54.483 54.483 53.617 0.866 RESID 134 (L): CB 42.588 42.588 45.356 -2.768 RESID 135 (E): N 122.400 122.400 118.668 3.732 RESID 135 (E): HA 4.086 4.086 4.260 -0.174 RESID 135 (E): C 173.258 173.258 173.887 -0.629 RESID 135 (E): CA 54.246 54.246 54.404 -0.158 RESID 135 (E): CB 33.148 33.148 34.257 -1.109 RESID 135 (E): H 8.459 8.459 8.409 0.050 RESID 136 (F): N 123.681 123.681 119.005 4.676 RESID 136 (F): HA 4.888 4.888 5.257 -0.369 RESID 136 (F): C 175.369 175.369 175.710 -0.341 RESID 136 (F): CA 55.810 55.810 56.270 -0.460 RESID 136 (F): CB 39.621 39.621 41.154 -1.533 RESID 136 (F): H 8.176 8.176 8.304 -0.128 RESID 137 (H): N 124.198 124.198 118.020 6.178 RESID 137 (H): HA 4.656 4.656 4.974 -0.318 RESID 137 (H): C 174.401 174.401 173.403 0.998 RESID 137 (H): CA 54.621 54.621 54.994 -0.373 RESID 137 (H): CB 34.658 34.658 33.414 1.244 RESID 137 (H): H 9.385 9.385 9.128 0.257 RESID 138 (E): N 125.695 125.695 124.102 1.593 RESID 138 (E): HA 4.596 4.596 4.984 -0.388 RESID 138 (E): C 176.395 176.395 175.711 0.684 RESID 138 (E): CA 56.986 56.986 54.756 2.230 RESID 138 (E): CB 31.092 31.092 31.458 -0.366 RESID 138 (E): H 8.687 8.687 8.850 -0.163 RESID 139 (V): N 125.638 125.638 126.851 -1.213 RESID 139 (V): HA 4.041 4.041 4.177 -0.136 RESID 139 (V): C 176.776 176.776 175.654 1.122 RESID 139 (V): CA 63.541 63.541 63.515 0.026 RESID 139 (V): CB 31.861 31.861 31.161 0.700 RESID 139 (V): H 9.167 9.167 8.609 0.558 RESID 140 (S): N 127.375 127.375 123.359 4.016 RESID 140 (S): HA 4.505 4.505 4.455 0.050 RESID 140 (S): C 174.469 174.469 174.245 0.224 RESID 140 (S): CA 59.725 59.725 58.943 0.782 RESID 140 (S): CB 64.262 64.262 63.707 0.555 RESID 140 (S): H 9.574 9.574 9.066 0.508 RESID 141 (S): N 112.596 112.596 114.874 -2.278 RESID 141 (S): HA 4.499 4.499 4.767 -0.268 RESID 141 (S): C 171.496 171.496 172.211 -0.715 RESID 141 (S): CA 58.020 58.020 57.774 0.246 RESID 141 (S): CB 64.809 64.809 66.258 -1.449 RESID 141 (S): H 7.633 7.633 7.666 -0.033 RESID 142 (V): N 120.003 120.003 117.691 2.312 RESID 142 (V): HA 5.085 5.085 5.334 -0.249 RESID 142 (V): C 174.988 174.988 174.467 0.521 RESID 142 (V): CA 61.126 61.126 59.895 1.231 RESID 142 (V): CB 35.465 35.465 35.848 -0.383 RESID 142 (V): H 8.332 8.332 8.468 -0.136 RESID 143 (R): N 122.539 122.539 121.821 0.718 RESID 143 (R): HA 4.728 4.728 4.726 0.002 RESID 143 (R): C 173.524 173.524 174.087 -0.563 RESID 143 (R): CA 54.768 54.768 54.709 0.059 RESID 143 (R): CB 33.835 33.835 33.208 0.627 RESID 143 (R): H 8.437 8.437 8.389 0.048 RESID 144 (I): N 122.940 122.940 123.101 -0.161 RESID 144 (I): HA 4.741 4.741 4.699 0.042 RESID 144 (I): C 176.564 176.564 176.580 -0.016 RESID 144 (I): CA 60.667 60.667 61.885 -1.218 RESID 144 (I): CB 38.329 38.329 38.544 -0.214 RESID 144 (I): H 8.398 8.398 8.527 -0.129 RESID 145 (I): N 122.362 122.362 122.941 -0.579 RESID 145 (I): HA 4.671 4.671 4.812 -0.141 RESID 145 (I): C 175.094 175.094 174.560 0.534 RESID 145 (I): CA 59.016 59.016 59.102 -0.086 RESID 145 (I): CB 41.387 41.387 42.100 -0.713 RESID 145 (I): H 9.176 9.176 9.042 0.134 RESID 146 (D): N 122.990 122.990 122.428 0.562 RESID 146 (D): HA 4.560 4.560 5.055 -0.495 RESID 146 (D): C 175.190 175.190 175.261 -0.071 RESID 146 (D): CA 55.437 55.437 52.158 3.279 RESID 146 (D): CB 41.088 41.088 39.378 1.710 RESID 146 (D): H 8.390 8.390 8.619 -0.229 RESID 147 (Y): N 125.108 125.108 123.044 2.064 RESID 147 (Y): HA 4.520 4.520 4.148 0.372 RESID 147 (Y): C 174.060 174.060 175.968 -1.908 RESID 147 (Y): CA 59.911 59.911 60.065 -0.154 RESID 147 (Y): CB 42.677 42.677 38.623 4.054 RESID 147 (Y): H 8.396 8.396 7.861 0.535 RESID 148 (N): N 118.814 118.814 115.843 2.971 RESID 148 (N): HA 4.491 4.491 4.467 0.024 RESID 148 (N): C 173.649 173.649 173.476 0.173 RESID 148 (N): CA 53.953 53.953 54.655 -0.702 RESID 148 (N): CB 37.436 37.436 37.260 0.176 RESID 148 (N): H 8.863 8.863 8.302 0.561 RESID 149 (N): N 116.893 116.893 115.973 0.920 RESID 149 (N): HA 4.122 4.122 4.698 -0.576 RESID 149 (N): C 173.934 173.934 173.526 0.408 RESID 149 (N): CA 51.636 51.636 51.892 -0.256 RESID 149 (N): CB 40.339 40.339 41.223 -0.884 RESID 149 (N): H 7.585 7.585 7.753 -0.168 RESID 150 (W): N 120.709 120.709 119.931 0.778 RESID 150 (W): HA 4.678 4.678 5.152 -0.474 RESID 150 (W): C 177.334 177.334 176.644 0.690 RESID 150 (W): CA 57.233 57.233 57.356 -0.123 RESID 150 (W): CB 31.258 31.258 29.828 1.430 RESID 150 (W): H 9.263 9.263 8.221 1.042 RESID 151 (V): N 123.128 123.128 116.964 6.164 RESID 151 (V): HA 4.979 4.979 5.394 -0.415 RESID 151 (V): C 174.470 174.470 174.775 -0.305 RESID 151 (V): CA 59.841 59.841 59.567 0.274 RESID 151 (V): CB 33.993 33.993 34.572 -0.579 RESID 151 (V): H 9.823 9.823 9.369 0.454 RESID 152 (Y): N 116.381 116.381 120.692 -4.311 RESID 152 (Y): HA 5.641 5.641 5.770 -0.129 RESID 152 (Y): C 175.174 175.174 173.721 1.453 RESID 152 (Y): CA 56.937 56.937 54.865 2.072 RESID 152 (Y): CB 46.572 46.572 42.218 4.354 RESID 152 (Y): H 8.845 8.845 9.494 -0.649 RESID 153 (D): N 115.132 115.132 119.887 -4.755 RESID 153 (D): HA 4.942 4.942 5.099 -0.157 RESID 153 (D): CA 53.483 53.483 52.838 0.645 RESID 153 (D): CB 45.493 45.493 45.577 -0.084 RESID 153 (D): H 9.159 9.159 9.050 0.109 RESID 154 (L): N 125.403 125.403 124.281 1.122 RESID 154 (L): HA 4.769 4.769 4.673 0.096 RESID 154 (L): C 174.350 174.350 175.783 -1.433 RESID 154 (L): CA 53.766 53.766 53.927 -0.161 RESID 154 (L): CB 44.007 44.007 43.499 0.508 RESID 154 (L): H 7.726 7.726 8.750 -1.024 RESID 155 (V): N 123.814 123.814 128.065 -4.251 RESID 155 (V): HA 3.325 3.325 4.071 -0.746 RESID 155 (V): C 171.326 171.326 174.272 -2.946 RESID 155 (V): CA 65.594 65.594 62.102 3.492 RESID 155 (V): CB 31.323 31.323 31.676 -0.353 RESID 155 (V): H 7.987 7.987 8.943 -0.956 RESID 156 (I): N 129.817 129.817 126.435 3.382 RESID 156 (I): HA 4.590 4.590 4.630 -0.040 RESID 156 (I): CA 56.221 56.221 56.978 -0.757 RESID 156 (I): CB 37.152 37.152 37.871 -0.719 RESID 156 (I): H 8.405 8.405 7.778 0.627 RESID 157 (P): HA 3.960 3.960 4.063 -0.103 RESID 157 (P): C 177.753 177.753 177.704 0.049 RESID 157 (P): CA 64.867 64.867 64.183 0.684 RESID 157 (P): CB 32.242 32.242 31.845 0.397 RESID 158 (E): N 114.041 114.041 117.662 -3.621 RESID 158 (E): HA 3.798 3.798 4.207 -0.409 RESID 158 (E): C 177.331 177.331 177.276 0.055 RESID 158 (E): CA 60.352 60.352 58.644 1.708 RESID 158 (E): CB 29.790 29.790 29.894 -0.104 RESID 158 (E): H 8.514 8.514 8.687 -0.173 RESID 159 (T): HA 4.293 4.293 4.518 -0.225 RESID 159 (T): CA 61.164 61.164 61.739 -0.575 RESID 159 (T): CB 69.357 69.357 71.231 -1.874 RESID 160 (H): HA 4.558 4.558 4.150 0.408 RESID 160 (H): CA 56.471 56.471 58.683 -2.212 RESID 160 (H): CB 26.949 26.949 26.897 0.052 RESID 161 (N): N 112.009 112.009 113.338 -1.329 RESID 161 (N): HA 5.495 5.495 5.638 -0.143 RESID 161 (N): C 172.784 172.784 173.408 -0.624 RESID 161 (N): CA 53.627 53.627 52.443 1.184 RESID 161 (N): CB 43.014 43.014 42.820 0.194 RESID 161 (N): H 7.409 7.409 7.871 -0.462 RESID 162 (F): N 117.936 117.936 115.424 2.512 RESID 162 (F): HA 5.669 5.669 5.165 0.504 RESID 162 (F): C 172.062 172.062 173.037 -0.975 RESID 162 (F): CA 55.767 55.767 56.419 -0.652 RESID 162 (F): CB 42.015 42.015 41.607 0.408 RESID 162 (F): H 9.122 9.122 9.028 0.094 RESID 163 (I): N 118.944 118.944 119.912 -0.968 RESID 163 (I): HA 4.525 4.525 4.944 -0.419 RESID 163 (I): C 175.944 175.944 175.376 0.568 RESID 163 (I): CA 60.419 60.419 59.601 0.818 RESID 163 (I): CB 39.099 39.099 42.280 -3.181 RESID 163 (I): H 8.138 8.138 8.277 -0.139 RESID 164 (A): N 130.875 130.875 127.957 2.918 RESID 164 (A): HA 4.626 4.626 4.897 -0.271 RESID 164 (A): C 176.524 176.524 176.242 0.282 RESID 164 (A): CA 50.869 50.869 49.267 1.602 RESID 164 (A): CB 18.245 18.245 19.071 -0.826 RESID 164 (A): H 8.855 8.855 8.588 0.267 RESID 165 (P): HA 4.055 4.055 4.149 -0.094 RESID 165 (P): C 175.696 175.696 176.914 -1.218 RESID 165 (P): CA 65.412 65.412 64.637 0.775 RESID 165 (P): CB 31.471 31.471 31.846 -0.375 RESID 166 (N): N 110.242 110.242 114.558 -4.316 RESID 166 (N): HA 4.406 4.406 4.302 0.104 RESID 166 (N): C 175.829 175.829 175.865 -0.036 RESID 166 (N): CA 51.700 51.700 53.806 -2.106 RESID 166 (N): CB 36.810 36.810 37.840 -1.030 RESID 166 (N): H 7.110 7.110 8.227 -1.117 RESID 167 (G): N 107.896 107.896 107.735 0.161 RESID 167 (G): C 174.016 174.016 173.463 0.553 RESID 167 (G): CA 44.914 44.914 45.503 -0.589 RESID 167 (G): H 8.382 8.382 7.891 0.491 RESID 168 (L): N 118.313 118.313 121.509 -3.196 RESID 168 (L): HA 4.056 4.056 4.400 -0.344 RESID 168 (L): C 175.183 175.183 176.963 -1.780 RESID 168 (L): CA 55.870 55.870 54.538 1.332 RESID 168 (L): CB 40.912 40.912 42.516 -1.604 RESID 168 (L): H 7.253 7.253 7.428 -0.175 RESID 169 (V): HA 4.140 4.140 4.347 -0.207 RESID 169 (V): C 175.014 175.014 175.326 -0.312 RESID 169 (V): CA 62.028 62.028 63.138 -1.110 RESID 169 (V): CB 31.514 31.514 31.663 -0.148 RESID 170 (L): N 130.247 130.247 126.091 4.156 RESID 170 (L): HA 4.730 4.730 4.947 -0.217 RESID 170 (L): CA 53.221 53.221 53.457 -0.236 RESID 170 (L): CB 41.853 41.853 44.501 -2.647 RESID 170 (L): H 8.994 8.994 8.869 0.125 RESID 171 (H): HA 4.565 4.565 5.004 -0.439 RESID 171 (H): CA 55.528 55.528 54.816 0.713 RESID 172 (N): N 125.325 125.325 125.365 -0.040 RESID 172 (N): HA 4.714 4.714 5.005 -0.291 RESID 172 (N): CA 55.849 55.849 53.278 2.571 RESID 172 (N): H 7.857 7.857 8.303 -0.446 N HA C CA CB H RESID 3 (A): -5.026 -0.437 0.286 0.792 2.075 -0.624 RESID 4 (R): -4.981 -0.096 -5.481 -0.374 2.055 -0.578 RESID 5 (D): -3.673 -0.068 0.004 -3.602 -1.557 0.549 RESID 6 (T): 3.247 -0.719 -0.794 1.632 -0.249 0.066 RESID 7 (E): 4.269 -0.488 -0.103 0.980 -0.085 0.043 RESID 8 (V): -4.267 0.028 0.171 -0.500 -0.744 0.051 RESID 9 (Y): -4.356 0.122 0.224 -0.155 -0.048 -1.723 RESID 10 (Y): 1.505 0.056 -0.717 0.004 -0.646 -0.012 RESID 11 (E): -0.322 0.259 0.606 -1.559 -0.291 0.684 RESID 12 (N): 3.827 -0.337 3.422 0.626 1.397 -0.253 RESID 13 (D): -5.403 -0.576 ----- -0.924 1.181 0.513 RESID 14 (T): ----- 0.629 0.846 -2.526 2.504 ----- RESID 15 (V): 5.157 -0.068 0.685 0.286 -1.925 1.165 RESID 16 (P): ----- -0.426 0.384 -0.159 -0.003 ----- RESID 17 (H): 1.502 -0.417 -1.128 -0.255 -2.839 -0.104 RESID 18 (M): -3.601 0.108 0.580 0.010 -0.514 -0.493 RESID 19 (E): -3.722 0.005 0.545 -0.834 -0.986 -1.008 RESID 20 (S): 1.139 -0.172 0.062 -0.679 0.395 0.021 RESID 21 (I): -5.519 0.446 -0.520 -2.801 0.113 0.330 RESID 22 (E): 1.954 -0.421 -0.746 -0.101 0.950 -1.441 RESID 23 (E): 3.229 -0.143 -0.150 0.417 -0.531 -0.407 RESID 24 (M): 3.317 -0.393 -0.066 1.248 -0.541 0.564 RESID 25 (Y): -1.793 -0.282 -0.671 0.901 1.270 -0.078 RESID 26 (S): -0.905 -0.096 0.684 0.387 0.440 0.192 RESID 27 (K): -0.778 -0.067 0.464 0.005 0.015 0.492 RESID 28 (Y): -0.861 -0.256 0.092 2.464 -0.261 -0.185 RESID 29 (A): 5.096 -0.204 2.103 0.643 -0.338 0.895 RESID 30 (S): -1.770 -0.208 -1.303 0.157 -0.381 -0.497 RESID 31 (M): -1.151 -0.054 -0.798 -0.100 1.393 -0.886 RESID 32 (N): 0.689 -0.089 0.585 0.320 -0.257 0.485 RESID 33 (G): 1.398 ----- -2.179 -0.402 ----- 0.125 RESID 34 (E): -6.248 -0.098 -0.114 -1.045 1.646 -0.801 RESID 35 (L): 0.401 0.170 -0.758 0.039 0.766 0.437 RESID 36 (P): ----- 0.058 0.850 0.517 -0.995 ----- RESID 37 (F): 6.209 -0.412 -3.261 1.393 0.711 0.295 RESID 38 (D): 4.520 -0.494 -0.899 -0.551 -1.462 0.330 RESID 39 (N): 7.389 -0.052 0.078 0.157 -1.326 -1.060 RESID 40 (G): 4.619 ----- 1.071 -0.083 ----- 1.062 RESID 41 (Y): 8.175 -0.033 -0.872 -0.026 0.576 0.234 RESID 42 (A): -1.116 0.437 1.137 -0.288 1.331 0.073 RESID 43 (V): -1.878 -0.165 0.241 -0.143 1.090 -0.003 RESID 44 (P): ----- -0.205 -0.745 -0.042 0.624 ----- RESID 45 (L): -7.792 -0.380 -0.972 -0.844 0.729 -1.298 RESID 46 (D): -0.399 0.009 -0.469 0.220 0.074 -0.299 RESID 47 (N): 0.704 0.055 -0.650 -0.260 0.281 -0.482 RESID 48 (V): 1.532 -0.335 0.118 1.025 0.264 0.379 RESID 49 (F): -0.400 -0.420 -0.069 0.180 -0.246 -0.119 RESID 50 (V): -4.305 -0.126 1.003 -1.632 -0.940 -0.313 RESID 51 (Y): -5.898 0.199 0.320 -0.930 1.021 -0.018 RESID 52 (T): -5.777 0.005 -1.830 -0.678 -0.928 0.217 RESID 53 (L): 2.039 -0.113 -0.013 -0.122 0.164 0.232 RESID 54 (D): 0.003 0.001 -0.486 -0.225 0.147 0.040 RESID 55 (I): -0.957 -0.325 0.135 2.292 0.944 0.098 RESID 56 (A): 0.835 -0.082 0.006 0.404 -0.640 0.173 RESID 57 (S): -3.183 -0.018 0.350 -0.483 0.753 -0.197 RESID 58 (G): 2.538 ----- -0.549 0.290 ----- 0.065 RESID 59 (E): -0.439 -0.140 -0.197 1.780 0.185 0.087 RESID 60 (I): -0.247 0.330 -0.711 -0.027 0.459 -0.249 RESID 61 (K): -1.554 0.119 -0.093 -0.211 0.524 -0.196 RESID 62 (K): -0.428 -0.054 0.188 -0.676 0.469 -0.133 RESID 63 (T): 0.941 -0.088 -0.829 0.185 -0.926 0.015 RESID 64 (R): 1.812 -0.750 1.446 1.353 -0.075 -0.822 RESID 65 (A): 0.000 -0.087 0.210 0.053 -0.585 -0.748 RESID 66 (S): -1.331 -0.153 0.913 0.470 -0.627 0.044 RESID 67 (Y): 1.392 -0.167 -0.608 1.270 1.262 -0.354 RESID 68 (I): -0.082 0.567 -1.357 -0.881 1.107 0.120 RESID 69 (Y): 2.562 0.234 0.180 -1.105 0.555 0.005 RESID 70 (R): -1.005 -0.435 -1.193 -0.648 -0.396 -0.285 RESID 71 (E): -2.917 -0.376 -0.611 -0.298 -0.872 -1.327 RESID 72 (K): 4.057 -0.501 0.585 1.233 -1.329 0.345 RESID 73 (V): -1.405 0.032 -0.106 -0.248 0.986 0.004 RESID 74 (E): -0.016 -0.272 1.568 3.044 0.550 -0.472 RESID 75 (K): -1.274 0.094 -0.053 0.627 2.263 0.255 RESID 76 (L): -8.284 -0.207 0.204 -1.158 -1.693 -0.760 RESID 77 (I): -1.900 -0.277 0.346 -0.818 -2.224 0.106 RESID 78 (E): -1.792 -0.082 -0.271 -0.066 0.540 0.385 RESID 79 (I): 2.455 -0.130 -0.044 0.284 0.570 0.228 RESID 80 (K): -0.242 -0.240 0.295 0.460 -1.445 -0.054 RESID 81 (L): -0.337 0.228 2.049 -0.041 -0.649 -0.387 RESID 82 (S): 1.865 -0.147 -0.924 0.333 -0.769 0.812 RESID 83 (S): -1.237 -0.230 0.612 -1.354 0.336 -0.865 RESID 84 (G): -0.056 ----- 0.304 -0.171 ----- 0.323 RESID 85 (Y): -1.465 0.027 -0.170 0.450 -0.122 -1.085 RESID 86 (S): -1.305 0.204 -0.134 0.027 -0.348 0.917 RESID 87 (L): -0.427 -0.190 -2.429 0.144 0.202 -0.308 RESID 88 (K): -1.772 0.160 0.165 0.495 0.534 -0.113 RESID 89 (V): -6.292 0.418 -0.230 -1.202 1.737 -0.336 RESID 90 (T): -4.220 -0.319 -1.249 0.406 -0.494 0.391 RESID 91 (P): ----- -0.158 -1.856 0.905 0.288 ----- RESID 92 (S): -5.669 0.053 -0.385 -1.127 0.625 -0.669 RESID 93 (H): 3.987 -0.218 0.501 1.196 2.819 0.445 RESID 94 (P): ----- -0.070 0.266 0.274 0.341 ----- RESID 95 (V): 4.535 -0.039 -1.489 0.518 -0.049 0.778 RESID 96 (L): 2.041 -0.405 -1.035 0.414 -1.232 -0.067 RESID 97 (L): 0.752 0.226 1.117 -1.107 0.443 -0.137 RESID 98 (F): -3.213 -0.375 1.182 -0.279 -1.294 -0.478 RESID 99 (R): 4.440 -0.087 -0.528 -0.098 0.273 0.089 RESID 100 (D): 4.824 -0.115 -0.364 -0.720 -1.728 -0.302 RESID 101 (G): 1.345 ----- 0.525 -0.234 ----- -1.191 RESID 102 (L): -0.486 0.147 0.457 -0.678 0.777 -0.330 RESID 103 (Q): 0.896 -0.121 -0.368 0.888 1.567 0.295 RESID 104 (W): 0.352 -0.207 0.521 -0.609 -0.760 -0.263 RESID 105 (V): 3.465 0.031 -1.018 0.512 1.595 0.525 RESID 106 (P): ----- -0.489 0.057 0.845 0.137 ----- RESID 107 (A): -2.112 -0.051 -0.784 0.797 1.340 0.060 RESID 108 (A): -5.416 -0.128 -0.577 -0.254 0.370 0.257 RESID 109 (E): -0.097 -0.267 0.472 -0.269 -0.334 0.355 RESID 110 (V): 3.918 -0.360 -1.342 0.563 -1.188 0.243 RESID 111 (K): 2.207 0.034 -0.245 0.407 0.890 0.386 RESID 112 (P): ----- -0.347 -0.141 -0.143 -0.385 ----- RESID 113 (G): 1.617 ----- 1.016 0.122 ----- 0.901 RESID 114 (D): -1.277 0.189 -0.916 0.448 1.064 0.406 RESID 115 (V): -1.999 0.001 -0.813 -0.295 1.590 0.577 RESID 116 (V): -1.634 -0.027 -0.177 -0.452 0.057 -0.290 RESID 117 (V): 2.276 0.014 -0.433 -0.189 1.152 -0.348 RESID 118 (G): -0.223 ----- 0.195 -1.903 ----- -0.188 RESID 119 (V): -4.539 0.323 2.034 -0.499 -1.799 0.973 RESID 120 (R): -2.250 -0.204 ----- -0.101 0.900 -0.646 RESID 122 (E): ----- -0.196 -0.700 -0.321 0.492 ----- RESID 123 (V): -1.786 -0.384 -1.218 0.768 -0.244 0.134 RESID 124 (L): ----- -0.413 ----- -0.302 -0.593 ----- RESID 125 (R): -1.229 -0.228 ----- 0.622 0.401 -0.192 RESID 128 (I): ----- 0.177 0.294 -0.441 2.646 ----- RESID 129 (I): 0.360 -0.188 -0.076 0.888 2.353 0.568 RESID 130 (S): -2.044 -0.019 -0.512 -0.370 0.629 -0.553 RESID 131 (K): -4.613 -0.403 ----- 1.207 -0.683 -0.334 RESID 132 (G): 3.211 ----- -0.930 0.633 ----- -0.284 RESID 133 (E): 2.179 -0.392 0.431 0.991 -1.984 -0.537 RESID 134 (L): ----- -0.288 0.916 0.866 -2.768 ----- RESID 135 (E): 3.732 -0.174 -0.629 -0.158 -1.109 0.050 RESID 136 (F): 4.676 -0.369 -0.341 -0.460 -1.533 -0.128 RESID 137 (H): 6.178 -0.318 0.998 -0.373 1.244 0.257 RESID 138 (E): 1.593 -0.388 0.684 2.230 -0.366 -0.163 RESID 139 (V): -1.213 -0.136 1.122 0.026 0.700 0.558 RESID 140 (S): 4.016 0.050 0.224 0.782 0.555 0.508 RESID 141 (S): -2.278 -0.268 -0.715 0.246 -1.449 -0.033 RESID 142 (V): 2.312 -0.249 0.521 1.231 -0.383 -0.136 RESID 143 (R): 0.718 0.002 -0.563 0.059 0.627 0.048 RESID 144 (I): -0.161 0.042 -0.016 -1.218 -0.214 -0.129 RESID 145 (I): -0.579 -0.141 0.534 -0.086 -0.713 0.134 RESID 146 (D): 0.562 -0.495 -0.071 3.279 1.710 -0.229 RESID 147 (Y): 2.064 0.372 -1.908 -0.154 4.054 0.535 RESID 148 (N): 2.971 0.024 0.173 -0.702 0.176 0.561 RESID 149 (N): 0.920 -0.576 0.408 -0.256 -0.884 -0.168 RESID 150 (W): 0.778 -0.474 0.690 -0.123 1.430 1.042 RESID 151 (V): 6.164 -0.415 -0.305 0.274 -0.579 0.454 RESID 152 (Y): -4.311 -0.129 1.453 2.072 4.354 -0.649 RESID 153 (D): -4.755 -0.157 ----- 0.645 -0.084 0.109 RESID 154 (L): 1.122 0.096 -1.433 -0.161 0.508 -1.024 RESID 155 (V): -4.251 -0.746 -2.946 3.492 -0.353 -0.956 RESID 156 (I): 3.382 -0.040 ----- -0.757 -0.719 0.627 RESID 157 (P): ----- -0.103 0.049 0.684 0.397 ----- RESID 158 (E): -3.621 -0.409 0.055 1.708 -0.104 -0.173 RESID 159 (T): ----- -0.225 ----- -0.575 -1.874 ----- RESID 160 (H): ----- 0.408 ----- -2.212 0.052 ----- RESID 161 (N): -1.329 -0.143 -0.624 1.184 0.194 -0.462 RESID 162 (F): 2.512 0.504 -0.975 -0.652 0.408 0.094 RESID 163 (I): -0.968 -0.419 0.568 0.818 -3.181 -0.139 RESID 164 (A): 2.918 -0.271 0.282 1.602 -0.826 0.267 RESID 165 (P): ----- -0.094 -1.218 0.775 -0.375 ----- RESID 166 (N): -4.316 0.104 -0.036 -2.106 -1.030 -1.117 RESID 167 (G): 0.161 ----- 0.553 -0.589 ----- 0.491 RESID 168 (L): -3.196 -0.344 -1.780 1.332 -1.604 -0.175 RESID 169 (V): ----- -0.207 -0.312 -1.110 -0.148 ----- RESID 170 (L): 4.156 -0.217 ----- -0.236 -2.647 0.125 RESID 171 (H): ----- -0.439 ----- 0.713 ----- ----- RESID 172 (N): -0.040 -0.291 ----- 2.571 ----- -0.446 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 150 Average Difference: 0.083 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 177 Average Difference: 0.109 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 156 Average Difference: 0.136 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 168 Average Difference: -0.091 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 157 Average Difference: -0.062 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 150 Average Difference: 0.048 +/- 0.533 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.764 -0.961 RESID 2 (F): HA 5.594 5.594 5.236 0.358 RESID 2 (F): C 176.334 176.334 174.911 1.423 RESID 2 (F): CA 54.534 54.534 55.509 -0.975 RESID 2 (F): CB 42.569 42.569 43.257 -0.688 RESID 2 (F): H 9.028 9.028 8.777 0.251 RESID 3 (A): N 117.936 117.936 122.495 -4.559 RESID 3 (A): HA 4.203 4.203 4.459 -0.256 RESID 3 (A): C 179.467 179.467 178.808 0.659 RESID 3 (A): CA 53.158 53.158 52.676 0.482 RESID 3 (A): CB 21.790 21.790 19.401 2.389 RESID 3 (A): H 8.153 8.153 8.684 -0.531 RESID 4 (R): N 117.304 117.304 123.266 -5.962 RESID 4 (R): HA 4.126 4.126 4.223 -0.097 RESID 4 (R): C 172.291 172.291 177.232 -4.941 RESID 4 (R): CA 58.125 58.125 58.596 -0.471 RESID 4 (R): CB 31.551 31.551 29.578 1.973 RESID 4 (R): H 8.087 8.087 8.726 -0.639 RESID 5 (D): N 114.648 114.648 117.934 -3.286 RESID 5 (D): HA 4.624 4.624 4.725 -0.101 RESID 5 (D): C 176.340 176.340 176.633 -0.293 RESID 5 (D): CA 52.670 52.670 55.256 -2.586 RESID 5 (D): CB 39.353 39.353 40.795 -1.442 RESID 5 (D): H 8.575 8.575 8.279 0.296 RESID 6 (T): N 119.375 119.375 117.571 1.804 RESID 6 (T): HA 3.892 3.892 4.313 -0.421 RESID 6 (T): C 173.480 173.480 173.765 -0.285 RESID 6 (T): CA 64.915 64.915 64.523 0.392 RESID 6 (T): CB 69.832 69.832 69.441 0.391 RESID 6 (T): H 7.839 7.839 7.676 0.163 RESID 7 (E): N 129.415 129.415 126.308 3.107 RESID 7 (E): HA 4.365 4.365 4.732 -0.367 RESID 7 (E): C 175.101 175.101 175.307 -0.206 RESID 7 (E): CA 56.940 56.940 56.172 0.768 RESID 7 (E): CB 30.968 30.968 31.047 -0.079 RESID 7 (E): H 8.486 8.486 8.851 -0.365 RESID 8 (V): N 115.414 115.414 120.550 -5.136 RESID 8 (V): HA 4.591 4.591 4.601 -0.010 RESID 8 (V): C 173.395 173.395 173.464 -0.069 RESID 8 (V): CA 60.165 60.165 60.316 -0.151 RESID 8 (V): CB 35.368 35.368 36.796 -1.428 RESID 8 (V): H 8.822 8.822 8.627 0.195 RESID 9 (Y): N 120.860 120.860 126.115 -5.255 RESID 9 (Y): HA 5.606 5.606 5.396 0.210 RESID 9 (Y): C 174.443 174.443 173.793 0.650 RESID 9 (Y): CA 56.104 56.104 55.347 0.757 RESID 9 (Y): CB 41.601 41.601 40.589 1.012 RESID 9 (Y): H 7.022 7.022 8.776 -1.754 RESID 10 (Y): N 123.826 123.826 123.523 0.303 RESID 10 (Y): HA 5.107 5.107 5.152 -0.045 RESID 10 (Y): C 171.645 171.645 172.837 -1.192 RESID 10 (Y): CA 55.883 55.883 55.914 -0.031 RESID 10 (Y): CB 39.757 39.757 41.019 -1.262 RESID 10 (Y): H 8.238 8.238 9.155 -0.917 RESID 11 (E): N 117.049 117.049 118.611 -1.562 RESID 11 (E): HA 5.202 5.202 5.147 0.055 RESID 11 (E): C 175.621 175.621 174.925 0.696 RESID 11 (E): CA 53.583 53.583 55.023 -1.440 RESID 11 (E): CB 33.741 33.741 34.046 -0.305 RESID 11 (E): H 9.475 9.475 9.049 0.426 RESID 12 (N): N 124.309 124.309 122.308 2.001 RESID 12 (N): HA 5.083 5.083 5.259 -0.176 RESID 12 (N): C 178.865 178.865 174.201 4.664 RESID 12 (N): CA 54.681 54.681 53.688 0.993 RESID 12 (N): CB 42.562 42.562 41.913 0.648 RESID 12 (N): H 8.557 8.557 8.954 -0.397 RESID 13 (D): N 118.202 118.202 125.271 -7.069 RESID 13 (D): HA 4.196 4.196 4.405 -0.209 RESID 13 (D): CA 53.719 53.719 55.441 -1.722 RESID 13 (D): CB 40.520 40.520 40.036 0.484 RESID 13 (D): H 9.156 9.156 9.245 -0.089 RESID 14 (T): HA 4.447 4.447 3.841 0.606 RESID 14 (T): C 173.920 173.920 173.197 0.723 RESID 14 (T): CA 61.183 61.183 63.719 -2.537 RESID 14 (T): CB 70.379 70.379 68.411 1.968 RESID 15 (V): N 123.244 123.244 118.436 4.808 RESID 15 (V): HA 4.418 4.418 4.557 -0.139 RESID 15 (V): C 173.932 173.932 173.396 0.536 RESID 15 (V): CA 59.552 59.552 59.267 0.285 RESID 15 (V): CB 33.700 33.700 35.566 -1.866 RESID 15 (V): H 8.813 8.813 7.670 1.143 RESID 16 (P): HA 4.415 4.415 5.131 -0.716 RESID 16 (P): C 175.734 175.734 175.909 -0.175 RESID 16 (P): CA 62.178 62.178 62.477 -0.299 RESID 16 (P): CB 33.102 33.102 32.687 0.415 RESID 17 (H): N 118.014 118.014 119.027 -1.013 RESID 17 (H): HA 4.254 4.254 4.756 -0.502 RESID 17 (H): C 172.199 172.199 173.107 -0.908 RESID 17 (H): CA 54.860 54.860 55.812 -0.952 RESID 17 (H): CB 31.029 31.029 33.893 -2.864 RESID 17 (H): H 8.403 8.403 8.976 -0.573 RESID 18 (M): N 120.500 120.500 124.375 -3.875 RESID 18 (M): HA 5.456 5.456 5.252 0.204 RESID 18 (M): C 174.777 174.777 174.381 0.396 RESID 18 (M): CA 55.153 55.153 55.444 -0.291 RESID 18 (M): CB 34.844 34.844 33.550 1.294 RESID 18 (M): H 8.018 8.018 8.712 -0.694 RESID 19 (E): N 119.849 119.849 121.365 -1.516 RESID 19 (E): HA 4.818 4.818 4.830 -0.012 RESID 19 (E): C 174.613 174.613 174.272 0.341 RESID 19 (E): CA 54.070 54.070 53.945 0.125 RESID 19 (E): CB 31.905 31.905 33.689 -1.784 RESID 19 (E): H 8.171 8.171 8.289 -0.118 RESID 20 (S): N 115.550 115.550 115.416 0.134 RESID 20 (S): HA 4.633 4.633 4.576 0.057 RESID 20 (S): C 176.247 176.247 176.179 0.068 RESID 20 (S): CA 58.311 58.311 58.801 -0.490 RESID 20 (S): CB 64.446 64.446 63.933 0.513 RESID 20 (S): H 8.758 8.758 8.816 -0.058 RESID 21 (I): N 121.052 121.052 126.982 -5.930 RESID 21 (I): HA 4.077 4.077 3.665 0.412 RESID 21 (I): C 175.552 175.552 176.322 -0.770 RESID 21 (I): CA 60.815 60.815 63.433 -2.618 RESID 21 (I): CB 38.198 38.198 37.859 0.339 RESID 21 (I): H 8.835 8.835 8.728 0.107 RESID 22 (E): N 120.365 120.365 118.884 1.481 RESID 22 (E): HA 3.592 3.592 3.969 -0.377 RESID 22 (E): C 178.128 178.128 178.570 -0.442 RESID 22 (E): CA 59.058 59.058 59.356 -0.298 RESID 22 (E): CB 29.760 29.760 28.739 1.020 RESID 22 (E): H 7.234 7.234 8.044 -0.810 RESID 23 (E): N 123.307 123.307 119.774 3.533 RESID 23 (E): HA 3.969 3.969 4.142 -0.173 RESID 23 (E): C 178.824 178.824 179.086 -0.262 RESID 23 (E): CA 59.207 59.207 59.196 0.011 RESID 23 (E): CB 29.233 29.233 29.621 -0.388 RESID 23 (E): H 7.569 7.569 8.078 -0.509 RESID 24 (M): N 122.370 122.370 118.816 3.554 RESID 24 (M): HA 3.897 3.897 4.303 -0.406 RESID 24 (M): C 177.832 177.832 178.237 -0.405 RESID 24 (M): CA 60.181 60.181 59.159 1.022 RESID 24 (M): CB 32.355 32.355 32.668 -0.313 RESID 24 (M): H 8.068 8.068 7.456 0.612 RESID 25 (Y): N 118.892 118.892 120.834 -1.942 RESID 25 (Y): HA 3.698 3.698 4.003 -0.305 RESID 25 (Y): C 176.770 176.770 177.417 -0.647 RESID 25 (Y): CA 62.577 62.577 62.470 0.107 RESID 25 (Y): CB 39.512 39.512 38.228 1.284 RESID 25 (Y): H 8.677 8.677 8.827 -0.150 RESID 26 (S): N 112.843 112.843 114.215 -1.372 RESID 26 (S): HA 4.006 4.006 4.115 -0.109 RESID 26 (S): C 177.237 177.237 176.391 0.846 RESID 26 (S): CA 61.683 61.683 62.333 -0.650 RESID 26 (S): CB 62.995 62.995 62.893 0.102 RESID 26 (S): H 8.145 8.145 7.920 0.225 RESID 27 (K): N 121.857 121.857 122.085 -0.228 RESID 27 (K): HA 3.806 3.806 3.963 -0.157 RESID 27 (K): C 179.315 179.315 178.858 0.457 RESID 27 (K): CA 59.341 59.341 59.252 0.089 RESID 27 (K): CB 32.216 32.216 32.491 -0.275 RESID 27 (K): H 7.801 7.801 7.446 0.355 RESID 28 (Y): N 117.347 117.347 118.178 -0.831 RESID 28 (Y): HA 3.974 3.974 4.178 -0.204 RESID 28 (Y): C 178.072 178.072 177.769 0.303 RESID 28 (Y): CA 63.495 63.495 61.440 2.055 RESID 28 (Y): CB 37.825 37.825 38.239 -0.414 RESID 28 (Y): H 7.996 7.996 8.249 -0.253 RESID 29 (A): N 126.231 126.231 120.142 6.089 RESID 29 (A): HA 3.791 3.791 4.055 -0.264 RESID 29 (A): C 181.180 181.180 179.307 1.873 RESID 29 (A): CA 55.167 55.167 55.035 0.132 RESID 29 (A): CB 17.622 17.622 17.875 -0.254 RESID 29 (A): H 9.434 9.434 8.699 0.735 RESID 30 (S): N 111.894 111.894 112.110 -0.216 RESID 30 (S): HA 4.062 4.062 4.421 -0.359 RESID 30 (S): C 174.893 174.893 175.359 -0.466 RESID 30 (S): CA 61.078 61.078 60.138 0.940 RESID 30 (S): CB 62.944 62.944 63.078 -0.134 RESID 30 (S): H 7.204 7.204 7.653 -0.449 RESID 31 (M): N 118.043 118.043 119.331 -1.288 RESID 31 (M): HA 4.210 4.210 4.375 -0.165 RESID 31 (M): C 176.955 176.955 177.362 -0.407 RESID 31 (M): CA 58.001 58.001 57.762 0.239 RESID 31 (M): CB 35.017 35.017 34.006 1.011 RESID 31 (M): H 6.932 6.932 7.559 -0.627 RESID 32 (N): N 115.159 115.159 115.012 0.147 RESID 32 (N): HA 4.787 4.787 4.880 -0.093 RESID 32 (N): C 176.257 176.257 175.782 0.475 RESID 32 (N): CA 53.266 53.266 52.737 0.529 RESID 32 (N): CB 39.912 39.912 39.886 0.026 RESID 32 (N): H 8.651 8.651 8.170 0.481 RESID 33 (G): N 110.477 110.477 109.402 1.075 RESID 33 (G): C 169.958 169.958 172.567 -2.609 RESID 33 (G): CA 44.388 44.388 44.845 -0.457 RESID 33 (G): H 7.592 7.592 7.488 0.104 RESID 34 (E): N 113.563 113.563 120.247 -6.684 RESID 34 (E): HA 5.028 5.028 5.126 -0.098 RESID 34 (E): C 175.936 175.936 176.111 -0.175 RESID 34 (E): CA 54.112 54.112 55.640 -1.528 RESID 34 (E): CB 34.125 34.125 32.270 1.855 RESID 34 (E): H 7.595 7.595 8.454 -0.859 RESID 35 (L): N 125.347 125.347 124.347 1.000 RESID 35 (L): HA 5.102 5.102 4.943 0.159 RESID 35 (L): C 174.253 174.253 174.536 -0.283 RESID 35 (L): CA 52.102 52.102 51.840 0.263 RESID 35 (L): CB 43.977 43.977 44.636 -0.659 RESID 35 (L): H 9.367 9.367 9.030 0.337 RESID 36 (P): HA 4.371 4.371 4.144 0.227 RESID 36 (P): C 176.558 176.558 175.667 0.891 RESID 36 (P): CA 63.039 63.039 62.237 0.802 RESID 36 (P): CB 31.452 31.452 32.346 -0.894 RESID 37 (F): N 126.409 126.409 121.114 5.295 RESID 37 (F): HA 4.288 4.288 4.622 -0.334 RESID 37 (F): C 173.457 173.457 176.249 -2.792 RESID 37 (F): CA 57.970 57.970 57.094 0.876 RESID 37 (F): CB 43.043 43.043 42.087 0.955 RESID 37 (F): H 8.238 8.238 8.113 0.125 RESID 38 (D): N 127.811 127.811 122.026 5.785 RESID 38 (D): HA 3.798 3.798 4.496 -0.698 RESID 38 (D): C 175.643 175.643 176.803 -1.160 RESID 38 (D): CA 56.400 56.400 56.764 -0.364 RESID 38 (D): CB 39.306 39.306 41.029 -1.723 RESID 38 (D): H 8.458 8.458 8.915 -0.457 RESID 39 (N): N 121.911 121.911 116.882 5.029 RESID 39 (N): HA 4.937 4.937 4.921 0.016 RESID 39 (N): C 174.420 174.420 174.629 -0.209 RESID 39 (N): CA 53.242 53.242 53.078 0.164 RESID 39 (N): CB 39.184 39.184 39.810 -0.627 RESID 39 (N): H 7.967 7.967 8.969 -1.002 RESID 40 (G): N 110.954 110.954 105.413 5.541 RESID 40 (G): C 172.869 172.869 171.988 0.881 RESID 40 (G): CA 45.774 45.774 45.675 0.099 RESID 40 (G): H 8.536 8.536 7.594 0.942 RESID 41 (Y): N 126.116 126.116 119.313 6.803 RESID 41 (Y): HA 5.242 5.242 5.444 -0.202 RESID 41 (Y): C 172.543 172.543 173.612 -1.069 RESID 41 (Y): CA 57.343 57.343 56.785 0.558 RESID 41 (Y): CB 44.523 44.523 43.807 0.716 RESID 41 (Y): H 8.745 8.745 8.318 0.427 RESID 42 (A): N 120.696 120.696 120.966 -0.270 RESID 42 (A): HA 5.957 5.957 5.417 0.540 RESID 42 (A): C 176.157 176.157 174.944 1.213 RESID 42 (A): CA 50.071 50.071 50.367 -0.296 RESID 42 (A): CB 24.628 24.628 23.406 1.222 RESID 42 (A): H 9.509 9.509 9.392 0.117 RESID 43 (V): N 120.797 120.797 121.062 -0.265 RESID 43 (V): HA 4.808 4.808 5.001 -0.193 RESID 43 (V): C 174.184 174.184 174.067 0.117 RESID 43 (V): CA 57.765 57.765 58.164 -0.399 RESID 43 (V): CB 35.832 35.832 35.153 0.679 RESID 43 (V): H 9.009 9.009 8.875 0.134 RESID 44 (P): HA 4.293 4.293 4.643 -0.350 RESID 44 (P): C 175.112 175.112 175.881 -0.769 RESID 44 (P): CA 62.372 62.372 62.602 -0.230 RESID 44 (P): CB 32.388 32.388 32.240 0.148 RESID 45 (L): N 117.422 117.422 124.230 -6.808 RESID 45 (L): HA 4.105 4.105 4.584 -0.479 RESID 45 (L): C 175.115 175.115 176.332 -1.217 RESID 45 (L): CA 53.075 53.075 53.769 -0.694 RESID 45 (L): CB 44.323 44.323 43.619 0.704 RESID 45 (L): H 7.239 7.239 8.224 -0.985 RESID 46 (D): N 120.030 120.030 120.508 -0.478 RESID 46 (D): HA 4.648 4.648 4.658 -0.010 RESID 46 (D): C 175.048 175.048 175.189 -0.141 RESID 46 (D): CA 53.397 53.397 53.513 -0.116 RESID 46 (D): CB 43.053 43.053 42.932 0.121 RESID 46 (D): H 7.998 7.998 8.217 -0.219 RESID 47 (N): N 120.126 120.126 119.647 0.479 RESID 47 (N): HA 4.027 4.027 3.856 0.171 RESID 47 (N): C 172.880 172.880 172.971 -0.091 RESID 47 (N): CA 54.059 54.059 53.872 0.187 RESID 47 (N): CB 38.245 38.245 37.938 0.307 RESID 47 (N): H 8.182 8.182 8.542 -0.360 RESID 48 (V): N 118.757 118.757 117.587 1.170 RESID 48 (V): HA 4.513 4.513 4.529 -0.016 RESID 48 (V): C 174.644 174.644 174.541 0.103 RESID 48 (V): CA 62.134 62.134 61.401 0.733 RESID 48 (V): CB 32.769 32.769 32.210 0.559 RESID 48 (V): H 7.875 7.875 7.492 0.383 RESID 49 (F): N 125.701 125.701 127.075 -1.374 RESID 49 (F): HA 5.141 5.141 5.472 -0.331 RESID 49 (F): C 174.588 174.588 174.762 -0.174 RESID 49 (F): CA 56.307 56.307 55.794 0.513 RESID 49 (F): CB 42.885 42.885 42.449 0.436 RESID 49 (F): H 9.091 9.091 9.088 0.003 RESID 50 (V): N 111.497 111.497 114.388 -2.891 RESID 50 (V): HA 4.792 4.792 4.547 0.245 RESID 50 (V): C 175.105 175.105 174.053 1.052 RESID 50 (V): CA 58.748 58.748 59.567 -0.819 RESID 50 (V): CB 34.786 34.786 35.411 -0.625 RESID 50 (V): H 8.945 8.945 9.079 -0.134 RESID 51 (Y): N 118.900 118.900 121.939 -3.039 RESID 51 (Y): HA 5.153 5.153 5.076 0.077 RESID 51 (Y): C 174.963 174.963 175.739 -0.776 RESID 51 (Y): CA 58.434 58.434 59.548 -1.115 RESID 51 (Y): CB 40.458 40.458 39.751 0.707 RESID 51 (Y): H 9.307 9.307 8.905 0.402 RESID 52 (T): N 115.444 115.444 113.319 2.125 RESID 52 (T): HA 4.646 4.646 4.795 -0.149 RESID 52 (T): C 170.084 170.084 172.271 -2.187 RESID 52 (T): CA 59.514 59.514 60.361 -0.847 RESID 52 (T): CB 70.842 70.842 70.745 0.097 RESID 52 (T): H 9.094 9.094 9.274 -0.180 RESID 53 (L): N 128.005 128.005 123.577 4.428 RESID 53 (L): HA 4.849 4.849 5.196 -0.347 RESID 53 (L): C 175.438 175.438 175.140 0.298 RESID 53 (L): CA 53.344 53.344 53.477 -0.133 RESID 53 (L): CB 45.361 45.361 46.370 -1.008 RESID 53 (L): H 8.769 8.769 8.610 0.159 RESID 54 (D): N 127.245 127.245 125.196 2.049 RESID 54 (D): HA 4.803 4.803 4.867 -0.064 RESID 54 (D): C 176.380 176.380 176.737 -0.357 RESID 54 (D): CA 52.635 52.635 53.008 -0.373 RESID 54 (D): CB 41.425 41.425 41.852 -0.427 RESID 54 (D): H 8.862 8.862 8.857 0.005 RESID 55 (I): N 123.723 123.723 125.168 -1.445 RESID 55 (I): HA 3.550 3.550 3.977 -0.427 RESID 55 (I): C 176.745 176.745 176.502 0.243 RESID 55 (I): CA 64.418 64.418 61.365 3.053 RESID 55 (I): CB 37.910 37.910 37.176 0.734 RESID 55 (I): H 8.411 8.411 8.823 -0.412 RESID 56 (A): N 122.180 122.180 121.461 0.719 RESID 56 (A): HA 4.197 4.197 4.315 -0.118 RESID 56 (A): C 178.897 178.897 179.111 -0.214 RESID 56 (A): CA 54.531 54.531 54.144 0.387 RESID 56 (A): CB 18.680 18.680 19.262 -0.582 RESID 56 (A): H 8.176 8.176 7.922 0.254 RESID 57 (S): N 109.857 109.857 111.965 -2.108 RESID 57 (S): HA 4.494 4.494 4.583 -0.089 RESID 57 (S): C 176.008 176.008 175.042 0.966 RESID 57 (S): CA 58.195 58.195 57.995 0.200 RESID 57 (S): CB 65.489 65.489 64.602 0.887 RESID 57 (S): H 7.524 7.524 8.127 -0.603 RESID 58 (G): N 113.073 113.073 110.325 2.748 RESID 58 (G): C 173.226 173.226 174.439 -1.213 RESID 58 (G): CA 45.959 45.959 45.629 0.330 RESID 58 (G): H 8.529 8.529 8.201 0.328 RESID 59 (E): N 119.049 119.049 119.607 -0.558 RESID 59 (E): HA 4.358 4.358 4.362 -0.004 RESID 59 (E): C 175.149 175.149 175.895 -0.746 RESID 59 (E): CA 56.564 56.564 55.481 1.083 RESID 59 (E): CB 32.141 32.141 31.033 1.108 RESID 59 (E): H 7.716 7.716 7.766 -0.050 RESID 60 (I): N 123.022 123.022 124.605 -1.583 RESID 60 (I): HA 5.020 5.020 4.435 0.585 RESID 60 (I): C 175.430 175.430 176.276 -0.846 RESID 60 (I): CA 59.819 59.819 61.524 -1.705 RESID 60 (I): CB 38.821 38.821 38.269 0.552 RESID 60 (I): H 8.270 8.270 8.579 -0.309 RESID 61 (K): N 123.337 123.337 126.726 -3.389 RESID 61 (K): HA 4.784 4.784 4.947 -0.163 RESID 61 (K): C 173.959 173.959 174.189 -0.230 RESID 61 (K): CA 54.059 54.059 54.384 -0.325 RESID 61 (K): CB 35.950 35.950 35.809 0.141 RESID 61 (K): H 8.608 8.608 9.177 -0.569 RESID 62 (K): N 120.975 120.975 121.572 -0.597 RESID 62 (K): HA 5.009 5.009 4.867 0.142 RESID 62 (K): C 176.663 176.663 175.666 0.997 RESID 62 (K): CA 55.296 55.296 54.785 0.511 RESID 62 (K): CB 34.274 34.274 34.903 -0.629 RESID 62 (K): H 8.377 8.377 8.454 -0.077 RESID 63 (T): N 119.210 119.210 119.162 0.048 RESID 63 (T): HA 4.789 4.789 4.725 0.064 RESID 63 (T): C 171.618 171.618 172.621 -1.003 RESID 63 (T): CA 60.560 60.560 60.284 0.276 RESID 63 (T): CB 70.354 70.354 70.824 -0.470 RESID 63 (T): H 9.161 9.161 9.085 0.076 RESID 64 (R): N 123.382 123.382 125.880 -2.498 RESID 64 (R): HA 4.334 4.334 4.844 -0.510 RESID 64 (R): C 176.315 176.315 174.694 1.621 RESID 64 (R): CA 56.264 56.264 54.086 2.178 RESID 64 (R): CB 31.797 31.797 30.338 1.459 RESID 64 (R): H 7.681 7.681 8.745 -1.064 RESID 65 (A): N 123.625 123.625 126.984 -3.359 RESID 65 (A): HA 4.729 4.729 4.789 -0.060 RESID 65 (A): C 176.171 176.171 176.633 -0.462 RESID 65 (A): CA 50.258 50.258 50.258 0.000 RESID 65 (A): CB 20.725 20.725 20.738 -0.013 RESID 65 (A): H 7.712 7.712 8.319 -0.607 RESID 66 (S): N 114.972 114.972 118.705 -3.733 RESID 66 (S): HA 4.431 4.431 4.385 0.046 RESID 66 (S): C 174.716 174.716 174.262 0.454 RESID 66 (S): CA 59.415 59.415 59.331 0.084 RESID 66 (S): CB 64.509 64.509 64.584 -0.075 RESID 66 (S): H 8.722 8.722 8.475 0.247 RESID 67 (Y): N 114.592 114.592 114.241 0.351 RESID 67 (Y): HA 5.009 5.009 5.263 -0.254 RESID 67 (Y): C 172.925 172.925 173.787 -0.862 RESID 67 (Y): CA 56.689 56.689 55.977 0.712 RESID 67 (Y): CB 41.056 41.056 40.104 0.952 RESID 67 (Y): H 6.904 6.904 6.920 -0.016 RESID 68 (I): N 118.500 118.500 118.596 -0.096 RESID 68 (I): HA 5.028 5.028 4.652 0.376 RESID 68 (I): C 173.774 173.774 175.327 -1.553 RESID 68 (I): CA 59.757 59.757 60.786 -1.030 RESID 68 (I): CB 40.456 40.456 39.360 1.096 RESID 68 (I): H 8.740 8.740 8.783 -0.043 RESID 69 (Y): N 128.743 128.743 125.751 2.992 RESID 69 (Y): HA 5.947 5.947 5.597 0.350 RESID 69 (Y): C 173.785 173.785 173.623 0.162 RESID 69 (Y): CA 55.555 55.555 56.688 -1.133 RESID 69 (Y): CB 43.769 43.769 43.346 0.423 RESID 69 (Y): H 9.214 9.214 9.316 -0.102 RESID 70 (R): N 122.730 122.730 122.482 0.248 RESID 70 (R): HA 5.215 5.215 5.641 -0.426 RESID 70 (R): C 172.672 172.672 173.900 -1.228 RESID 70 (R): CA 53.893 53.893 54.617 -0.724 RESID 70 (R): CB 34.568 34.568 35.133 -0.565 RESID 70 (R): H 8.670 8.670 8.703 -0.033 RESID 71 (E): N 115.712 115.712 118.519 -2.807 RESID 71 (E): HA 4.787 4.787 4.979 -0.192 RESID 71 (E): C 173.914 173.914 174.126 -0.212 RESID 71 (E): CA 54.946 54.946 55.229 -0.283 RESID 71 (E): CB 33.208 33.208 33.942 -0.734 RESID 71 (E): H 8.130 8.130 9.267 -1.137 RESID 72 (K): N 125.480 125.480 121.323 4.157 RESID 72 (K): HA 4.271 4.271 4.377 -0.106 RESID 72 (K): C 176.524 176.524 175.671 0.853 RESID 72 (K): CA 56.247 56.247 54.653 1.594 RESID 72 (K): CB 32.695 32.695 33.469 -0.774 RESID 72 (K): H 8.631 8.631 8.378 0.253 RESID 73 (V): N 118.481 118.481 120.115 -1.634 RESID 73 (V): HA 4.605 4.605 4.544 0.061 RESID 73 (V): C 174.990 174.990 175.136 -0.146 RESID 73 (V): CA 59.921 59.921 59.851 0.070 RESID 73 (V): CB 36.292 36.292 35.356 0.936 RESID 73 (V): H 8.097 8.097 8.252 -0.155 RESID 74 (E): N 120.820 120.820 121.886 -1.066 RESID 74 (E): HA 4.208 4.208 4.352 -0.144 RESID 74 (E): C 177.494 177.494 175.955 1.539 RESID 74 (E): CA 59.862 59.862 57.615 2.247 RESID 74 (E): CB 31.060 31.060 30.326 0.734 RESID 74 (E): H 8.321 8.321 8.873 -0.552 RESID 75 (K): N 117.911 117.911 119.134 -1.223 RESID 75 (K): HA 5.233 5.233 5.228 0.005 RESID 75 (K): C 175.100 175.100 174.998 0.102 RESID 75 (K): CA 55.133 55.133 54.860 0.273 RESID 75 (K): CB 36.248 36.248 35.474 0.774 RESID 75 (K): H 7.897 7.897 7.489 0.408 RESID 76 (L): N 116.247 116.247 123.711 -7.464 RESID 76 (L): HA 4.502 4.502 4.690 -0.188 RESID 76 (L): C 174.565 174.565 174.239 0.326 RESID 76 (L): CA 52.510 52.510 53.696 -1.186 RESID 76 (L): CB 45.587 45.587 47.358 -1.770 RESID 76 (L): H 8.211 8.211 8.874 -0.663 RESID 77 (I): N 119.377 119.377 121.629 -2.252 RESID 77 (I): HA 4.515 4.515 4.765 -0.250 RESID 77 (I): C 174.611 174.611 174.366 0.245 RESID 77 (I): CA 59.306 59.306 60.213 -0.907 RESID 77 (I): CB 37.990 37.990 39.756 -1.766 RESID 77 (I): H 9.119 9.119 9.016 0.103 RESID 78 (E): N 126.373 126.373 128.213 -1.840 RESID 78 (E): HA 4.984 4.984 5.235 -0.251 RESID 78 (E): C 175.253 175.253 175.498 -0.245 RESID 78 (E): CA 54.562 54.562 54.559 0.004 RESID 78 (E): CB 32.412 32.412 32.253 0.159 RESID 78 (E): H 9.290 9.290 8.931 0.359 RESID 79 (I): N 131.308 131.308 128.436 2.872 RESID 79 (I): HA 4.494 4.494 4.627 -0.133 RESID 79 (I): C 174.702 174.702 174.730 -0.028 RESID 79 (I): CA 60.736 60.736 60.348 0.388 RESID 79 (I): CB 39.745 39.745 39.464 0.281 RESID 79 (I): H 9.425 9.425 9.176 0.249 RESID 80 (K): N 127.244 127.244 127.544 -0.300 RESID 80 (K): HA 4.706 4.706 5.018 -0.312 RESID 80 (K): C 175.915 175.915 175.646 0.269 RESID 80 (K): CA 55.745 55.745 55.218 0.527 RESID 80 (K): CB 33.514 33.514 34.901 -1.387 RESID 80 (K): H 8.694 8.694 8.884 -0.190 RESID 81 (L): N 122.828 122.828 124.663 -1.835 RESID 81 (L): HA 5.339 5.339 5.039 0.300 RESID 81 (L): C 180.194 180.194 177.804 2.390 RESID 81 (L): CA 53.341 53.341 53.513 -0.172 RESID 81 (L): CB 43.783 43.783 44.258 -0.475 RESID 81 (L): H 8.525 8.525 9.205 -0.680 RESID 82 (S): N 120.136 120.136 118.513 1.623 RESID 82 (S): HA 4.136 4.136 4.304 -0.168 RESID 82 (S): C 174.725 174.725 175.667 -0.942 RESID 82 (S): CA 61.236 61.236 60.666 0.570 RESID 82 (S): CB 62.671 62.671 63.129 -0.458 RESID 82 (S): H 9.685 9.685 8.919 0.766 RESID 83 (S): N 113.367 113.367 114.554 -1.187 RESID 83 (S): HA 4.285 4.285 4.503 -0.218 RESID 83 (S): C 175.532 175.532 174.844 0.688 RESID 83 (S): CA 57.503 57.503 58.893 -1.390 RESID 83 (S): CB 63.300 63.300 63.634 -0.334 RESID 83 (S): H 7.569 7.569 8.343 -0.774 RESID 84 (G): N 109.143 109.143 108.759 0.384 RESID 84 (G): C 173.852 173.852 173.673 0.179 RESID 84 (G): CA 44.914 44.914 44.947 -0.033 RESID 84 (G): H 8.071 8.071 7.923 0.148 RESID 85 (Y): N 119.419 119.419 120.744 -1.325 RESID 85 (Y): HA 4.666 4.666 4.610 0.056 RESID 85 (Y): C 173.825 173.825 174.244 -0.419 RESID 85 (Y): CA 57.055 57.055 57.992 -0.937 RESID 85 (Y): CB 39.769 39.769 39.630 0.139 RESID 85 (Y): H 6.740 6.740 8.077 -1.337 RESID 86 (S): N 115.074 115.074 118.730 -3.656 RESID 86 (S): HA 5.298 5.298 5.341 -0.043 RESID 86 (S): C 172.621 172.621 172.730 -0.109 RESID 86 (S): CA 56.852 56.852 56.215 0.637 RESID 86 (S): CB 65.893 65.893 66.365 -0.472 RESID 86 (S): H 8.166 8.166 7.651 0.515 RESID 87 (L): N 124.037 124.037 124.197 -0.160 RESID 87 (L): HA 4.546 4.546 4.826 -0.280 RESID 87 (L): C 172.624 172.624 175.160 -2.536 RESID 87 (L): CA 54.054 54.054 54.240 -0.186 RESID 87 (L): CB 45.297 45.297 45.608 -0.311 RESID 87 (L): H 8.874 8.874 9.166 -0.292 RESID 88 (K): N 126.211 126.211 127.641 -1.430 RESID 88 (K): HA 5.377 5.377 5.088 0.289 RESID 88 (K): C 175.184 175.184 175.283 -0.099 RESID 88 (K): CA 55.626 55.626 55.358 0.268 RESID 88 (K): CB 33.740 33.740 32.859 0.881 RESID 88 (K): H 8.681 8.681 8.755 -0.074 RESID 89 (V): N 113.995 113.995 120.289 -6.294 RESID 89 (V): HA 5.316 5.316 4.940 0.376 RESID 89 (V): C 174.931 174.931 174.763 0.168 RESID 89 (V): CA 57.727 57.727 58.763 -1.036 RESID 89 (V): CB 37.167 37.167 35.947 1.220 RESID 89 (V): H 8.614 8.614 8.970 -0.356 RESID 90 (T): N 110.896 110.896 114.469 -3.573 RESID 90 (T): HA 4.356 4.356 4.626 -0.270 RESID 90 (T): C 173.950 173.950 175.246 -1.296 RESID 90 (T): CA 60.794 60.794 60.118 0.676 RESID 90 (T): CB 67.685 67.685 68.146 -0.461 RESID 90 (T): H 8.329 8.329 8.128 0.201 RESID 91 (P): HA 4.148 4.148 4.250 -0.102 RESID 91 (P): C 176.265 176.265 178.311 -2.046 RESID 91 (P): CA 66.409 66.409 65.347 1.062 RESID 91 (P): CB 32.068 32.068 31.410 0.658 RESID 92 (S): N 106.310 106.310 111.876 -5.566 RESID 92 (S): HA 4.469 4.469 4.280 0.189 RESID 92 (S): C 173.883 173.883 174.788 -0.905 RESID 92 (S): CA 57.301 57.301 58.288 -0.987 RESID 92 (S): CB 63.470 63.470 62.785 0.686 RESID 92 (S): H 7.636 7.636 8.066 -0.430 RESID 93 (H): N 127.779 127.779 124.594 3.185 RESID 93 (H): HA 4.383 4.383 4.527 -0.144 RESID 93 (H): C 173.836 173.836 173.308 0.528 RESID 93 (H): CA 55.722 55.722 55.467 0.256 RESID 93 (H): CB 33.069 33.069 30.337 2.732 RESID 93 (H): H 8.035 8.035 7.777 0.258 RESID 94 (P): HA 4.266 4.266 4.458 -0.192 RESID 94 (P): C 175.370 175.370 175.184 0.186 RESID 94 (P): CA 62.587 62.587 62.576 0.011 RESID 94 (P): CB 32.600 32.600 32.109 0.491 RESID 95 (V): N 127.151 127.151 122.427 4.724 RESID 95 (V): HA 4.364 4.364 4.424 -0.060 RESID 95 (V): C 174.196 174.196 175.609 -1.413 RESID 95 (V): CA 61.493 61.493 60.599 0.894 RESID 95 (V): CB 34.238 34.238 34.199 0.039 RESID 95 (V): H 9.618 9.618 8.885 0.733 RESID 96 (L): N 130.214 130.214 128.092 2.122 RESID 96 (L): HA 3.929 3.929 4.260 -0.331 RESID 96 (L): C 174.013 174.013 175.102 -1.089 RESID 96 (L): CA 54.977 54.977 54.274 0.703 RESID 96 (L): CB 40.168 40.168 41.733 -1.565 RESID 96 (L): H 8.563 8.563 8.413 0.150 RESID 97 (L): N 128.193 128.193 126.674 1.519 RESID 97 (L): HA 5.549 5.549 5.252 0.297 RESID 97 (L): C 176.507 176.507 175.200 1.307 RESID 97 (L): CA 52.530 52.530 53.395 -0.865 RESID 97 (L): CB 45.894 45.894 45.576 0.318 RESID 97 (L): H 8.817 8.817 9.018 -0.201 RESID 98 (F): N 118.850 118.850 123.177 -4.327 RESID 98 (F): HA 4.825 4.825 5.082 -0.257 RESID 98 (F): C 175.879 175.879 175.003 0.876 RESID 98 (F): CA 56.573 56.573 56.831 -0.258 RESID 98 (F): CB 39.816 39.816 40.619 -0.803 RESID 98 (F): H 8.029 8.029 8.114 -0.085 RESID 99 (R): N 131.780 131.780 127.496 4.284 RESID 99 (R): HA 4.349 4.349 4.445 -0.096 RESID 99 (R): C 173.886 173.886 174.806 -0.920 RESID 99 (R): CA 55.670 55.670 55.779 -0.109 RESID 99 (R): CB 31.427 31.427 30.868 0.559 RESID 99 (R): H 8.293 8.293 8.148 0.145 RESID 100 (D): N 122.005 122.005 118.049 3.956 RESID 100 (D): HA 4.140 4.140 4.178 -0.038 RESID 100 (D): C 174.790 174.790 175.788 -0.998 RESID 100 (D): CA 54.491 54.491 55.257 -0.766 RESID 100 (D): CB 39.085 39.085 40.676 -1.591 RESID 100 (D): H 8.079 8.079 8.511 -0.432 RESID 101 (G): N 104.639 104.639 103.852 0.787 RESID 101 (G): C 172.482 172.482 172.133 0.349 RESID 101 (G): CA 43.322 43.322 43.917 -0.595 RESID 101 (G): H 5.574 5.574 6.988 -1.414 RESID 102 (L): N 120.747 120.747 121.481 -0.734 RESID 102 (L): HA 4.612 4.612 4.260 0.352 RESID 102 (L): C 177.127 177.127 176.465 0.662 RESID 102 (L): CA 55.166 55.166 55.200 -0.034 RESID 102 (L): CB 41.706 41.706 41.189 0.517 RESID 102 (L): H 8.180 8.180 8.499 -0.319 RESID 103 (Q): N 122.509 122.509 121.616 0.893 RESID 103 (Q): HA 4.365 4.365 4.527 -0.162 RESID 103 (Q): C 173.389 173.389 173.740 -0.351 RESID 103 (Q): CA 54.601 54.601 53.719 0.882 RESID 103 (Q): CB 33.163 33.163 31.834 1.329 RESID 103 (Q): H 8.769 8.769 8.128 0.641 RESID 104 (W): N 123.852 123.852 123.601 0.251 RESID 104 (W): HA 5.022 5.022 5.228 -0.206 RESID 104 (W): C 176.621 176.621 176.339 0.282 RESID 104 (W): CA 55.603 55.603 56.292 -0.689 RESID 104 (W): CB 29.791 29.791 30.494 -0.703 RESID 104 (W): H 8.424 8.424 8.491 -0.067 RESID 105 (V): N 128.055 128.055 124.722 3.333 RESID 105 (V): HA 4.619 4.619 4.586 0.033 RESID 105 (V): C 173.117 173.117 174.285 -1.168 RESID 105 (V): CA 59.144 59.144 58.660 0.484 RESID 105 (V): CB 36.577 36.577 34.567 2.010 RESID 105 (V): H 9.514 9.514 8.992 0.522 RESID 106 (P): HA 4.073 4.073 4.488 -0.415 RESID 106 (P): C 177.975 177.975 177.948 0.027 RESID 106 (P): CA 63.186 63.186 62.455 0.731 RESID 106 (P): CB 32.288 32.288 32.158 0.130 RESID 107 (A): N 126.217 126.217 127.769 -1.552 RESID 107 (A): HA 3.912 3.912 3.969 -0.057 RESID 107 (A): C 178.663 178.663 179.574 -0.911 RESID 107 (A): CA 55.744 55.744 55.064 0.680 RESID 107 (A): CB 19.902 19.902 18.540 1.362 RESID 107 (A): H 8.580 8.580 8.527 0.053 RESID 108 (A): N 114.533 114.533 119.210 -4.677 RESID 108 (A): HA 3.943 3.943 4.113 -0.170 RESID 108 (A): C 178.282 178.282 178.438 -0.156 RESID 108 (A): CA 54.047 54.047 53.820 0.227 RESID 108 (A): CB 19.190 19.190 18.704 0.485 RESID 108 (A): H 8.445 8.445 8.062 0.383 RESID 109 (E): N 115.391 115.391 115.658 -0.267 RESID 109 (E): HA 4.238 4.238 4.525 -0.287 RESID 109 (E): C 176.332 176.332 175.760 0.572 RESID 109 (E): CA 55.541 55.541 55.759 -0.218 RESID 109 (E): CB 30.400 30.400 31.175 -0.775 RESID 109 (E): H 8.442 8.442 8.163 0.279 RESID 110 (V): N 123.841 123.841 120.101 3.740 RESID 110 (V): HA 3.702 3.702 4.026 -0.324 RESID 110 (V): C 174.370 174.370 176.104 -1.734 RESID 110 (V): CA 63.731 63.731 62.858 0.873 RESID 110 (V): CB 31.337 31.337 32.279 -0.942 RESID 110 (V): H 7.415 7.415 7.353 0.062 RESID 111 (K): N 127.429 127.429 125.058 2.371 RESID 111 (K): HA 4.859 4.859 4.827 0.032 RESID 111 (K): C 173.545 173.545 173.980 -0.435 RESID 111 (K): CA 52.966 52.966 52.615 0.351 RESID 111 (K): CB 33.950 33.950 32.853 1.097 RESID 111 (K): H 9.357 9.357 9.167 0.190 RESID 112 (P): HA 3.947 3.947 4.353 -0.406 RESID 112 (P): C 177.352 177.352 177.285 0.067 RESID 112 (P): CA 63.794 63.794 63.906 -0.112 RESID 112 (P): CB 30.987 30.987 31.284 -0.297 RESID 113 (G): N 114.201 114.201 112.500 1.701 RESID 113 (G): C 175.631 175.631 174.458 1.173 RESID 113 (G): CA 45.040 45.040 44.881 0.159 RESID 113 (G): H 8.959 8.959 8.555 0.404 RESID 114 (D): N 120.196 120.196 120.503 -0.307 RESID 114 (D): HA 4.793 4.793 4.624 0.169 RESID 114 (D): C 174.294 174.294 174.682 -0.388 RESID 114 (D): CA 55.690 55.690 54.740 0.950 RESID 114 (D): CB 42.859 42.859 42.192 0.667 RESID 114 (D): H 7.969 7.969 7.620 0.349 RESID 115 (V): N 118.255 118.255 120.912 -2.657 RESID 115 (V): HA 4.633 4.633 5.085 -0.452 RESID 115 (V): C 174.847 174.847 175.046 -0.199 RESID 115 (V): CA 61.329 61.329 60.688 0.640 RESID 115 (V): CB 34.050 34.050 33.706 0.344 RESID 115 (V): H 9.226 9.226 8.434 0.792 RESID 116 (V): N 126.711 126.711 130.399 -3.688 RESID 116 (V): HA 4.610 4.610 4.760 -0.149 RESID 116 (V): C 175.688 175.688 175.441 0.247 RESID 116 (V): CA 60.962 60.962 60.697 0.265 RESID 116 (V): CB 33.333 33.333 33.574 -0.241 RESID 116 (V): H 8.953 8.953 9.204 -0.251 RESID 117 (V): N 127.277 127.277 126.069 1.208 RESID 117 (V): HA 4.421 4.421 4.680 -0.259 RESID 117 (V): C 175.254 175.254 175.829 -0.575 RESID 117 (V): CA 62.522 62.522 62.478 0.044 RESID 117 (V): CB 32.997 32.997 32.084 0.913 RESID 117 (V): H 8.095 8.095 8.797 -0.702 RESID 118 (G): N 114.178 114.178 114.209 -0.031 RESID 118 (G): C 172.131 172.131 171.694 0.437 RESID 118 (G): CA 43.859 43.859 45.372 -1.513 RESID 118 (G): H 8.672 8.672 8.858 -0.186 RESID 119 (V): N 115.050 115.050 120.187 -5.137 RESID 119 (V): HA 4.710 4.710 4.491 0.219 RESID 119 (V): C 176.094 176.094 174.523 1.571 RESID 119 (V): CA 59.556 59.556 58.758 0.798 RESID 119 (V): CB 33.825 33.825 35.272 -1.447 RESID 119 (V): H 8.878 8.878 7.944 0.934 RESID 120 (R): N 122.088 122.088 124.530 -2.442 RESID 120 (R): HA 4.083 4.083 4.182 -0.099 RESID 120 (R): CA 57.109 57.109 57.043 0.066 RESID 120 (R): CB 30.333 30.333 28.870 1.463 RESID 120 (R): H 8.074 8.074 8.825 -0.751 RESID 122 (E): HA 3.847 3.847 4.094 -0.247 RESID 122 (E): C 177.588 177.588 178.301 -0.713 RESID 122 (E): CA 58.484 58.484 58.549 -0.065 RESID 122 (E): CB 29.328 29.328 28.868 0.460 RESID 123 (V): N 117.684 117.684 121.283 -3.599 RESID 123 (V): HA 3.552 3.552 3.838 -0.286 RESID 123 (V): C 176.621 176.621 177.454 -0.833 RESID 123 (V): CA 64.512 64.512 66.128 -1.616 RESID 123 (V): CB 31.373 31.373 31.970 -0.597 RESID 123 (V): H 7.478 7.478 7.689 -0.211 RESID 124 (L): HA 3.541 3.541 4.060 -0.519 RESID 124 (L): CA 56.172 56.172 56.853 -0.681 RESID 124 (L): CB 41.018 41.018 41.735 -0.717 RESID 125 (R): N 115.731 115.731 115.964 -0.233 RESID 125 (R): HA 4.079 4.079 4.264 -0.185 RESID 125 (R): CA 56.395 56.395 56.928 -0.533 RESID 125 (R): CB 30.616 30.616 30.715 -0.099 RESID 125 (R): H 7.309 7.309 7.867 -0.558 RESID 128 (I): HA 4.259 4.259 4.033 0.226 RESID 128 (I): C 175.364 175.364 175.671 -0.307 RESID 128 (I): CA 60.258 60.258 61.311 -1.053 RESID 128 (I): CB 39.468 39.468 38.945 0.523 RESID 129 (I): N 124.348 124.348 123.958 0.390 RESID 129 (I): HA 4.134 4.134 4.239 -0.105 RESID 129 (I): C 175.405 175.405 175.443 -0.038 RESID 129 (I): CA 61.037 61.037 61.351 -0.314 RESID 129 (I): CB 38.665 38.665 37.968 0.697 RESID 129 (I): H 8.144 8.144 8.173 -0.029 RESID 130 (S): N 119.415 119.415 124.342 -4.927 RESID 130 (S): HA 4.556 4.556 4.490 0.066 RESID 130 (S): C 173.783 173.783 174.548 -0.765 RESID 130 (S): CA 57.557 57.557 57.098 0.459 RESID 130 (S): CB 64.702 64.702 61.787 2.915 RESID 130 (S): H 8.042 8.042 8.726 -0.684 RESID 131 (K): N 122.113 122.113 125.324 -3.211 RESID 131 (K): HA 4.251 4.251 4.214 0.037 RESID 131 (K): CA 57.112 57.112 56.885 0.227 RESID 131 (K): CB 33.030 33.030 32.576 0.454 RESID 131 (K): H 8.188 8.188 7.681 0.507 RESID 132 (G): N 110.137 110.137 110.812 -0.675 RESID 132 (G): C 173.028 173.028 173.907 -0.879 RESID 132 (G): CA 45.721 45.721 45.185 0.536 RESID 132 (G): H 8.434 8.434 8.666 -0.232 RESID 133 (E): N 121.480 121.480 119.369 2.111 RESID 133 (E): HA 4.260 4.260 4.676 -0.416 RESID 133 (E): C 175.341 175.341 175.133 0.208 RESID 133 (E): CA 55.948 55.948 55.194 0.754 RESID 133 (E): CB 30.426 30.426 33.330 -2.904 RESID 133 (E): H 7.586 7.586 8.099 -0.513 RESID 134 (L): HA 4.506 4.506 4.937 -0.431 RESID 134 (L): C 175.688 175.688 174.818 0.870 RESID 134 (L): CA 54.483 54.483 53.459 1.024 RESID 134 (L): CB 42.588 42.588 45.658 -3.070 RESID 135 (E): N 122.400 122.400 119.241 3.159 RESID 135 (E): HA 4.086 4.086 4.357 -0.271 RESID 135 (E): C 173.258 173.258 174.388 -1.130 RESID 135 (E): CA 54.246 54.246 54.190 0.056 RESID 135 (E): CB 33.148 33.148 34.200 -1.052 RESID 135 (E): H 8.459 8.459 8.734 -0.275 RESID 136 (F): N 123.681 123.681 119.649 4.032 RESID 136 (F): HA 4.888 4.888 5.446 -0.558 RESID 136 (F): C 175.369 175.369 174.682 0.687 RESID 136 (F): CA 55.810 55.810 56.047 -0.237 RESID 136 (F): CB 39.621 39.621 40.279 -0.658 RESID 136 (F): H 8.176 8.176 7.650 0.526 RESID 137 (H): N 124.198 124.198 119.010 5.188 RESID 137 (H): HA 4.656 4.656 4.931 -0.275 RESID 137 (H): C 174.401 174.401 173.589 0.812 RESID 137 (H): CA 54.621 54.621 55.033 -0.412 RESID 137 (H): CB 34.658 34.658 34.090 0.569 RESID 137 (H): H 9.385 9.385 8.743 0.642 RESID 138 (E): N 125.695 125.695 124.695 1.000 RESID 138 (E): HA 4.596 4.596 4.813 -0.217 RESID 138 (E): C 176.395 176.395 175.810 0.585 RESID 138 (E): CA 56.986 56.986 55.814 1.172 RESID 138 (E): CB 31.092 31.092 31.084 0.008 RESID 138 (E): H 8.687 8.687 8.919 -0.232 RESID 139 (V): N 125.638 125.638 127.456 -1.818 RESID 139 (V): HA 4.041 4.041 4.103 -0.062 RESID 139 (V): C 176.776 176.776 175.713 1.063 RESID 139 (V): CA 63.541 63.541 64.320 -0.779 RESID 139 (V): CB 31.861 31.861 31.515 0.346 RESID 139 (V): H 9.167 9.167 8.708 0.459 RESID 140 (S): N 127.375 127.375 124.091 3.284 RESID 140 (S): HA 4.505 4.505 4.464 0.041 RESID 140 (S): C 174.469 174.469 174.325 0.144 RESID 140 (S): CA 59.725 59.725 60.297 -0.572 RESID 140 (S): CB 64.262 64.262 63.784 0.478 RESID 140 (S): H 9.574 9.574 9.089 0.485 RESID 141 (S): N 112.596 112.596 112.879 -0.283 RESID 141 (S): HA 4.499 4.499 4.716 -0.217 RESID 141 (S): C 171.496 171.496 172.027 -0.531 RESID 141 (S): CA 58.020 58.020 58.018 0.002 RESID 141 (S): CB 64.809 64.809 64.924 -0.115 RESID 141 (S): H 7.633 7.633 7.590 0.043 RESID 142 (V): N 120.003 120.003 117.561 2.442 RESID 142 (V): HA 5.085 5.085 5.363 -0.278 RESID 142 (V): C 174.988 174.988 174.511 0.477 RESID 142 (V): CA 61.126 61.126 60.091 1.035 RESID 142 (V): CB 35.465 35.465 35.987 -0.522 RESID 142 (V): H 8.332 8.332 8.376 -0.044 RESID 143 (R): N 122.539 122.539 122.152 0.387 RESID 143 (R): HA 4.728 4.728 4.748 -0.020 RESID 143 (R): C 173.524 173.524 174.167 -0.643 RESID 143 (R): CA 54.768 54.768 54.692 0.076 RESID 143 (R): CB 33.835 33.835 33.759 0.076 RESID 143 (R): H 8.437 8.437 8.606 -0.169 RESID 144 (I): N 122.940 122.940 122.905 0.035 RESID 144 (I): HA 4.741 4.741 4.764 -0.023 RESID 144 (I): C 176.564 176.564 176.489 0.075 RESID 144 (I): CA 60.667 60.667 61.648 -0.981 RESID 144 (I): CB 38.329 38.329 38.889 -0.560 RESID 144 (I): H 8.398 8.398 8.506 -0.108 RESID 145 (I): N 122.362 122.362 121.586 0.776 RESID 145 (I): HA 4.671 4.671 4.724 -0.053 RESID 145 (I): C 175.094 175.094 174.577 0.517 RESID 145 (I): CA 59.016 59.016 59.202 -0.186 RESID 145 (I): CB 41.387 41.387 42.239 -0.852 RESID 145 (I): H 9.176 9.176 9.092 0.084 RESID 146 (D): N 122.990 122.990 125.685 -2.695 RESID 146 (D): HA 4.560 4.560 5.059 -0.499 RESID 146 (D): C 175.190 175.190 175.611 -0.421 RESID 146 (D): CA 55.437 55.437 54.783 0.654 RESID 146 (D): CB 41.088 41.088 40.118 0.970 RESID 146 (D): H 8.390 8.390 8.666 -0.276 RESID 147 (Y): N 125.108 125.108 124.171 0.937 RESID 147 (Y): HA 4.520 4.520 4.398 0.122 RESID 147 (Y): C 174.060 174.060 175.967 -1.907 RESID 147 (Y): CA 59.911 59.911 59.196 0.715 RESID 147 (Y): CB 42.677 42.677 39.099 3.578 RESID 147 (Y): H 8.396 8.396 8.137 0.259 RESID 148 (N): N 118.814 118.814 116.972 1.842 RESID 148 (N): HA 4.491 4.491 4.431 0.060 RESID 148 (N): C 173.649 173.649 173.873 -0.224 RESID 148 (N): CA 53.953 53.953 54.629 -0.676 RESID 148 (N): CB 37.436 37.436 37.725 -0.289 RESID 148 (N): H 8.863 8.863 8.082 0.781 RESID 149 (N): N 116.893 116.893 116.320 0.573 RESID 149 (N): HA 4.122 4.122 4.914 -0.792 RESID 149 (N): C 173.934 173.934 173.558 0.376 RESID 149 (N): CA 51.636 51.636 51.548 0.088 RESID 149 (N): CB 40.339 40.339 41.407 -1.068 RESID 149 (N): H 7.585 7.585 7.777 -0.192 RESID 150 (W): N 120.709 120.709 119.952 0.757 RESID 150 (W): HA 4.678 4.678 5.063 -0.385 RESID 150 (W): C 177.334 177.334 176.362 0.972 RESID 150 (W): CA 57.233 57.233 58.141 -0.908 RESID 150 (W): CB 31.258 31.258 30.112 1.146 RESID 150 (W): H 9.263 9.263 8.370 0.893 RESID 151 (V): N 123.128 123.128 116.324 6.804 RESID 151 (V): HA 4.979 4.979 5.052 -0.073 RESID 151 (V): C 174.470 174.470 174.277 0.193 RESID 151 (V): CA 59.841 59.841 59.743 0.098 RESID 151 (V): CB 33.993 33.993 34.603 -0.610 RESID 151 (V): H 9.823 9.823 9.289 0.534 RESID 152 (Y): N 116.381 116.381 120.616 -4.235 RESID 152 (Y): HA 5.641 5.641 5.780 -0.139 RESID 152 (Y): C 175.174 175.174 173.914 1.260 RESID 152 (Y): CA 56.937 56.937 54.965 1.972 RESID 152 (Y): CB 46.572 46.572 42.409 4.163 RESID 152 (Y): H 8.845 8.845 9.257 -0.412 RESID 153 (D): N 115.132 115.132 119.506 -4.374 RESID 153 (D): HA 4.942 4.942 4.654 0.288 RESID 153 (D): CA 53.483 53.483 53.060 0.423 RESID 153 (D): CB 45.493 45.493 45.700 -0.207 RESID 153 (D): H 9.159 9.159 8.974 0.185 RESID 154 (L): N 125.403 125.403 122.591 2.812 RESID 154 (L): HA 4.769 4.769 4.682 0.087 RESID 154 (L): C 174.350 174.350 175.261 -0.911 RESID 154 (L): CA 53.766 53.766 53.568 0.198 RESID 154 (L): CB 44.007 44.007 44.119 -0.112 RESID 154 (L): H 7.726 7.726 8.595 -0.869 RESID 155 (V): N 123.814 123.814 127.390 -3.576 RESID 155 (V): HA 3.325 3.325 4.139 -0.814 RESID 155 (V): C 171.326 171.326 174.392 -3.066 RESID 155 (V): CA 65.594 65.594 61.695 3.899 RESID 155 (V): CB 31.323 31.323 32.829 -1.506 RESID 155 (V): H 7.987 7.987 8.908 -0.921 RESID 156 (I): N 129.817 129.817 125.814 4.003 RESID 156 (I): HA 4.590 4.590 4.591 -0.001 RESID 156 (I): CA 56.221 56.221 57.380 -1.159 RESID 156 (I): CB 37.152 37.152 38.948 -1.796 RESID 156 (I): H 8.405 8.405 8.480 -0.075 RESID 157 (P): HA 3.960 3.960 4.073 -0.113 RESID 157 (P): C 177.753 177.753 177.143 0.610 RESID 157 (P): CA 64.867 64.867 63.842 1.025 RESID 157 (P): CB 32.242 32.242 31.753 0.489 RESID 158 (E): N 114.041 114.041 118.055 -4.014 RESID 158 (E): HA 3.798 3.798 4.087 -0.289 RESID 158 (E): C 177.331 177.331 176.731 0.600 RESID 158 (E): CA 60.352 60.352 58.295 2.057 RESID 158 (E): CB 29.790 29.790 29.985 -0.195 RESID 158 (E): H 8.514 8.514 8.636 -0.122 RESID 159 (T): HA 4.293 4.293 4.468 -0.175 RESID 159 (T): CA 61.164 61.164 61.603 -0.439 RESID 159 (T): CB 69.357 69.357 70.515 -1.158 RESID 160 (H): HA 4.558 4.558 4.118 0.440 RESID 160 (H): CA 56.471 56.471 58.165 -1.694 RESID 160 (H): CB 26.949 26.949 26.797 0.152 RESID 161 (N): N 112.009 112.009 113.645 -1.636 RESID 161 (N): HA 5.495 5.495 5.787 -0.292 RESID 161 (N): C 172.784 172.784 173.315 -0.531 RESID 161 (N): CA 53.627 53.627 52.099 1.528 RESID 161 (N): CB 43.014 43.014 42.814 0.200 RESID 161 (N): H 7.409 7.409 7.677 -0.268 RESID 162 (F): N 117.936 117.936 115.630 2.306 RESID 162 (F): HA 5.669 5.669 5.650 0.019 RESID 162 (F): C 172.062 172.062 173.213 -1.151 RESID 162 (F): CA 55.767 55.767 55.961 -0.194 RESID 162 (F): CB 42.015 42.015 42.358 -0.343 RESID 162 (F): H 9.122 9.122 9.053 0.069 RESID 163 (I): N 118.944 118.944 120.737 -1.793 RESID 163 (I): HA 4.525 4.525 5.043 -0.518 RESID 163 (I): C 175.944 175.944 175.774 0.170 RESID 163 (I): CA 60.419 60.419 59.744 0.675 RESID 163 (I): CB 39.099 39.099 41.413 -2.314 RESID 163 (I): H 8.138 8.138 8.533 -0.395 RESID 164 (A): N 130.875 130.875 129.456 1.419 RESID 164 (A): HA 4.626 4.626 4.843 -0.217 RESID 164 (A): C 176.524 176.524 176.822 -0.298 RESID 164 (A): CA 50.869 50.869 49.896 0.973 RESID 164 (A): CB 18.245 18.245 18.843 -0.598 RESID 164 (A): H 8.855 8.855 8.785 0.070 RESID 165 (P): HA 4.055 4.055 4.244 -0.189 RESID 165 (P): C 175.696 175.696 176.155 -0.459 RESID 165 (P): CA 65.412 65.412 64.725 0.687 RESID 165 (P): CB 31.471 31.471 31.782 -0.311 RESID 166 (N): N 110.242 110.242 114.862 -4.620 RESID 166 (N): HA 4.406 4.406 4.511 -0.105 RESID 166 (N): C 175.829 175.829 175.895 -0.066 RESID 166 (N): CA 51.700 51.700 52.539 -0.839 RESID 166 (N): CB 36.810 36.810 37.766 -0.956 RESID 166 (N): H 7.110 7.110 8.064 -0.954 RESID 167 (G): N 107.896 107.896 108.093 -0.197 RESID 167 (G): C 174.016 174.016 174.437 -0.421 RESID 167 (G): CA 44.914 44.914 45.750 -0.836 RESID 167 (G): H 8.382 8.382 8.281 0.101 RESID 168 (L): N 118.313 118.313 123.285 -4.972 RESID 168 (L): HA 4.056 4.056 4.015 0.041 RESID 168 (L): C 175.183 175.183 176.727 -1.544 RESID 168 (L): CA 55.870 55.870 55.192 0.678 RESID 168 (L): CB 40.912 40.912 42.392 -1.480 RESID 168 (L): H 7.253 7.253 7.297 -0.044 RESID 169 (V): HA 4.140 4.140 4.588 -0.448 RESID 169 (V): C 175.014 175.014 175.174 -0.160 RESID 169 (V): CA 62.028 62.028 62.474 -0.446 RESID 169 (V): CB 31.514 31.514 32.042 -0.528 RESID 170 (L): N 130.247 130.247 126.121 4.126 RESID 170 (L): HA 4.730 4.730 5.038 -0.308 RESID 170 (L): CA 53.221 53.221 53.296 -0.075 RESID 170 (L): CB 41.853 41.853 44.554 -2.701 RESID 170 (L): H 8.994 8.994 9.049 -0.055 RESID 171 (H): HA 4.565 4.565 4.800 -0.235 RESID 171 (H): CA 55.528 55.528 54.311 1.217 RESID 172 (N): N 125.325 125.325 123.693 1.632 RESID 172 (N): HA 4.714 4.714 4.752 -0.038 RESID 172 (N): CA 55.849 55.849 53.977 1.872 RESID 172 (N): H 7.857 7.857 7.944 -0.087 N HA C CA CB H RESID 3 (A): -4.559 -0.256 0.659 0.482 2.389 -0.531 RESID 4 (R): -5.962 -0.097 -4.941 -0.471 1.973 -0.639 RESID 5 (D): -3.286 -0.101 -0.293 -2.586 -1.442 0.296 RESID 6 (T): 1.804 -0.421 -0.285 0.392 0.391 0.163 RESID 7 (E): 3.107 -0.367 -0.206 0.768 -0.079 -0.365 RESID 8 (V): -5.136 -0.010 -0.069 -0.151 -1.428 0.195 RESID 9 (Y): -5.255 0.210 0.650 0.757 1.012 -1.754 RESID 10 (Y): 0.303 -0.045 -1.192 -0.031 -1.262 -0.917 RESID 11 (E): -1.562 0.055 0.696 -1.440 -0.305 0.426 RESID 12 (N): 2.001 -0.176 4.664 0.993 0.648 -0.397 RESID 13 (D): -7.069 -0.209 ----- -1.722 0.484 -0.089 RESID 14 (T): ----- 0.606 0.723 -2.537 1.968 ----- RESID 15 (V): 4.808 -0.139 0.536 0.285 -1.866 1.143 RESID 16 (P): ----- -0.716 -0.175 -0.299 0.415 ----- RESID 17 (H): -1.013 -0.502 -0.908 -0.952 -2.864 -0.573 RESID 18 (M): -3.875 0.204 0.396 -0.291 1.294 -0.694 RESID 19 (E): -1.516 -0.012 0.341 0.125 -1.784 -0.118 RESID 20 (S): 0.134 0.057 0.068 -0.490 0.513 -0.058 RESID 21 (I): -5.930 0.412 -0.770 -2.618 0.339 0.107 RESID 22 (E): 1.481 -0.377 -0.442 -0.298 1.020 -0.810 RESID 23 (E): 3.533 -0.173 -0.262 0.011 -0.388 -0.509 RESID 24 (M): 3.554 -0.406 -0.405 1.022 -0.313 0.612 RESID 25 (Y): -1.942 -0.305 -0.647 0.107 1.284 -0.150 RESID 26 (S): -1.372 -0.109 0.846 -0.650 0.102 0.225 RESID 27 (K): -0.228 -0.157 0.457 0.089 -0.275 0.355 RESID 28 (Y): -0.831 -0.204 0.303 2.055 -0.414 -0.253 RESID 29 (A): 6.089 -0.264 1.873 0.132 -0.254 0.735 RESID 30 (S): -0.216 -0.359 -0.466 0.940 -0.134 -0.449 RESID 31 (M): -1.288 -0.165 -0.407 0.239 1.011 -0.627 RESID 32 (N): 0.147 -0.093 0.475 0.529 0.026 0.481 RESID 33 (G): 1.075 ----- -2.609 -0.457 ----- 0.104 RESID 34 (E): -6.684 -0.098 -0.175 -1.528 1.855 -0.859 RESID 35 (L): 1.000 0.159 -0.283 0.263 -0.659 0.337 RESID 36 (P): ----- 0.227 0.891 0.802 -0.894 ----- RESID 37 (F): 5.295 -0.334 -2.792 0.876 0.955 0.125 RESID 38 (D): 5.785 -0.698 -1.160 -0.364 -1.723 -0.457 RESID 39 (N): 5.029 0.016 -0.209 0.164 -0.627 -1.002 RESID 40 (G): 5.541 ----- 0.881 0.099 ----- 0.942 RESID 41 (Y): 6.803 -0.202 -1.069 0.558 0.716 0.427 RESID 42 (A): -0.270 0.540 1.213 -0.296 1.222 0.117 RESID 43 (V): -0.265 -0.193 0.117 -0.399 0.679 0.134 RESID 44 (P): ----- -0.350 -0.769 -0.230 0.148 ----- RESID 45 (L): -6.808 -0.479 -1.217 -0.694 0.704 -0.985 RESID 46 (D): -0.478 -0.010 -0.141 -0.116 0.121 -0.219 RESID 47 (N): 0.479 0.171 -0.091 0.187 0.307 -0.360 RESID 48 (V): 1.170 -0.016 0.103 0.733 0.559 0.383 RESID 49 (F): -1.374 -0.331 -0.174 0.513 0.436 0.003 RESID 50 (V): -2.891 0.245 1.052 -0.819 -0.625 -0.134 RESID 51 (Y): -3.039 0.077 -0.776 -1.115 0.707 0.402 RESID 52 (T): 2.125 -0.149 -2.187 -0.847 0.097 -0.180 RESID 53 (L): 4.428 -0.347 0.298 -0.133 -1.008 0.159 RESID 54 (D): 2.049 -0.064 -0.357 -0.373 -0.427 0.005 RESID 55 (I): -1.445 -0.427 0.243 3.053 0.734 -0.412 RESID 56 (A): 0.719 -0.118 -0.214 0.387 -0.582 0.254 RESID 57 (S): -2.108 -0.089 0.966 0.200 0.887 -0.603 RESID 58 (G): 2.748 ----- -1.213 0.330 ----- 0.328 RESID 59 (E): -0.558 -0.004 -0.746 1.083 1.108 -0.050 RESID 60 (I): -1.583 0.585 -0.846 -1.705 0.552 -0.309 RESID 61 (K): -3.389 -0.163 -0.230 -0.325 0.141 -0.569 RESID 62 (K): -0.597 0.142 0.997 0.511 -0.629 -0.077 RESID 63 (T): 0.048 0.064 -1.003 0.276 -0.470 0.076 RESID 64 (R): -2.498 -0.510 1.621 2.178 1.459 -1.064 RESID 65 (A): -3.359 -0.060 -0.462 0.000 -0.013 -0.607 RESID 66 (S): -3.733 0.046 0.454 0.084 -0.075 0.247 RESID 67 (Y): 0.351 -0.254 -0.862 0.712 0.952 -0.016 RESID 68 (I): -0.096 0.376 -1.553 -1.030 1.096 -0.043 RESID 69 (Y): 2.992 0.350 0.162 -1.133 0.423 -0.102 RESID 70 (R): 0.248 -0.426 -1.228 -0.724 -0.565 -0.033 RESID 71 (E): -2.807 -0.192 -0.212 -0.283 -0.734 -1.137 RESID 72 (K): 4.157 -0.106 0.853 1.594 -0.774 0.253 RESID 73 (V): -1.634 0.061 -0.146 0.070 0.936 -0.155 RESID 74 (E): -1.066 -0.144 1.539 2.247 0.734 -0.552 RESID 75 (K): -1.223 0.005 0.102 0.273 0.774 0.408 RESID 76 (L): -7.464 -0.188 0.326 -1.186 -1.770 -0.663 RESID 77 (I): -2.252 -0.250 0.245 -0.907 -1.766 0.103 RESID 78 (E): -1.840 -0.251 -0.245 0.004 0.159 0.359 RESID 79 (I): 2.872 -0.133 -0.028 0.388 0.281 0.249 RESID 80 (K): -0.300 -0.312 0.269 0.527 -1.387 -0.190 RESID 81 (L): -1.835 0.300 2.390 -0.172 -0.475 -0.680 RESID 82 (S): 1.623 -0.168 -0.942 0.570 -0.458 0.766 RESID 83 (S): -1.187 -0.218 0.688 -1.390 -0.334 -0.774 RESID 84 (G): 0.384 ----- 0.179 -0.033 ----- 0.148 RESID 85 (Y): -1.325 0.056 -0.419 -0.937 0.139 -1.337 RESID 86 (S): -3.656 -0.043 -0.109 0.637 -0.472 0.515 RESID 87 (L): -0.160 -0.280 -2.536 -0.186 -0.311 -0.292 RESID 88 (K): -1.430 0.289 -0.099 0.268 0.881 -0.074 RESID 89 (V): -6.294 0.376 0.168 -1.036 1.220 -0.356 RESID 90 (T): -3.573 -0.270 -1.296 0.676 -0.461 0.201 RESID 91 (P): ----- -0.102 -2.046 1.062 0.658 ----- RESID 92 (S): -5.566 0.189 -0.905 -0.987 0.686 -0.430 RESID 93 (H): 3.185 -0.144 0.528 0.256 2.732 0.258 RESID 94 (P): ----- -0.192 0.186 0.011 0.491 ----- RESID 95 (V): 4.724 -0.060 -1.413 0.894 0.039 0.733 RESID 96 (L): 2.122 -0.331 -1.089 0.703 -1.565 0.150 RESID 97 (L): 1.519 0.297 1.307 -0.865 0.318 -0.201 RESID 98 (F): -4.327 -0.257 0.876 -0.258 -0.803 -0.085 RESID 99 (R): 4.284 -0.096 -0.920 -0.109 0.559 0.145 RESID 100 (D): 3.956 -0.038 -0.998 -0.766 -1.591 -0.432 RESID 101 (G): 0.787 ----- 0.349 -0.595 ----- -1.414 RESID 102 (L): -0.734 0.352 0.662 -0.034 0.517 -0.319 RESID 103 (Q): 0.893 -0.162 -0.351 0.882 1.329 0.641 RESID 104 (W): 0.251 -0.206 0.282 -0.689 -0.703 -0.067 RESID 105 (V): 3.333 0.033 -1.168 0.484 2.010 0.522 RESID 106 (P): ----- -0.415 0.027 0.731 0.130 ----- RESID 107 (A): -1.552 -0.057 -0.911 0.680 1.362 0.053 RESID 108 (A): -4.677 -0.170 -0.156 0.227 0.485 0.383 RESID 109 (E): -0.267 -0.287 0.572 -0.218 -0.775 0.279 RESID 110 (V): 3.740 -0.324 -1.734 0.873 -0.942 0.062 RESID 111 (K): 2.371 0.032 -0.435 0.351 1.097 0.190 RESID 112 (P): ----- -0.406 0.067 -0.112 -0.297 ----- RESID 113 (G): 1.701 ----- 1.173 0.159 ----- 0.404 RESID 114 (D): -0.307 0.169 -0.388 0.950 0.667 0.349 RESID 115 (V): -2.657 -0.452 -0.199 0.640 0.344 0.792 RESID 116 (V): -3.688 -0.149 0.247 0.265 -0.241 -0.251 RESID 117 (V): 1.208 -0.259 -0.575 0.044 0.913 -0.702 RESID 118 (G): -0.031 ----- 0.437 -1.513 ----- -0.186 RESID 119 (V): -5.137 0.219 1.571 0.798 -1.447 0.934 RESID 120 (R): -2.442 -0.099 ----- 0.066 1.463 -0.751 RESID 122 (E): ----- -0.247 -0.713 -0.065 0.460 ----- RESID 123 (V): -3.599 -0.286 -0.833 -1.616 -0.597 -0.211 RESID 124 (L): ----- -0.519 ----- -0.681 -0.717 ----- RESID 125 (R): -0.233 -0.185 ----- -0.533 -0.099 -0.558 RESID 128 (I): ----- 0.226 -0.307 -1.053 0.523 ----- RESID 129 (I): 0.390 -0.105 -0.038 -0.314 0.697 -0.029 RESID 130 (S): -4.927 0.066 -0.765 0.459 2.915 -0.684 RESID 131 (K): -3.211 0.037 ----- 0.227 0.454 0.507 RESID 132 (G): -0.675 ----- -0.879 0.536 ----- -0.232 RESID 133 (E): 2.111 -0.416 0.208 0.754 -2.904 -0.513 RESID 134 (L): ----- -0.431 0.870 1.024 -3.070 ----- RESID 135 (E): 3.159 -0.271 -1.130 0.056 -1.052 -0.275 RESID 136 (F): 4.032 -0.558 0.687 -0.237 -0.658 0.526 RESID 137 (H): 5.188 -0.275 0.812 -0.412 0.569 0.642 RESID 138 (E): 1.000 -0.217 0.585 1.172 0.008 -0.232 RESID 139 (V): -1.818 -0.062 1.063 -0.779 0.346 0.459 RESID 140 (S): 3.284 0.041 0.144 -0.572 0.478 0.485 RESID 141 (S): -0.283 -0.217 -0.531 0.002 -0.115 0.043 RESID 142 (V): 2.442 -0.278 0.477 1.035 -0.522 -0.044 RESID 143 (R): 0.387 -0.020 -0.643 0.076 0.076 -0.169 RESID 144 (I): 0.035 -0.023 0.075 -0.981 -0.560 -0.108 RESID 145 (I): 0.776 -0.053 0.517 -0.186 -0.852 0.084 RESID 146 (D): -2.695 -0.499 -0.421 0.654 0.970 -0.276 RESID 147 (Y): 0.937 0.122 -1.907 0.715 3.578 0.259 RESID 148 (N): 1.842 0.060 -0.224 -0.676 -0.289 0.781 RESID 149 (N): 0.573 -0.792 0.376 0.088 -1.068 -0.192 RESID 150 (W): 0.757 -0.385 0.972 -0.908 1.146 0.893 RESID 151 (V): 6.804 -0.073 0.193 0.098 -0.610 0.534 RESID 152 (Y): -4.235 -0.139 1.260 1.972 4.163 -0.412 RESID 153 (D): -4.374 0.288 ----- 0.423 -0.207 0.185 RESID 154 (L): 2.812 0.087 -0.911 0.198 -0.112 -0.869 RESID 155 (V): -3.576 -0.814 -3.066 3.899 -1.506 -0.921 RESID 156 (I): 4.003 -0.001 ----- -1.159 -1.796 -0.075 RESID 157 (P): ----- -0.113 0.610 1.025 0.489 ----- RESID 158 (E): -4.014 -0.289 0.600 2.057 -0.195 -0.122 RESID 159 (T): ----- -0.175 ----- -0.439 -1.158 ----- RESID 160 (H): ----- 0.440 ----- -1.694 0.152 ----- RESID 161 (N): -1.636 -0.292 -0.531 1.528 0.200 -0.268 RESID 162 (F): 2.306 0.019 -1.151 -0.194 -0.343 0.069 RESID 163 (I): -1.793 -0.518 0.170 0.675 -2.314 -0.395 RESID 164 (A): 1.419 -0.217 -0.298 0.973 -0.598 0.070 RESID 165 (P): ----- -0.189 -0.459 0.687 -0.311 ----- RESID 166 (N): -4.620 -0.105 -0.066 -0.839 -0.956 -0.954 RESID 167 (G): -0.197 ----- -0.421 -0.836 ----- 0.101 RESID 168 (L): -4.972 0.041 -1.544 0.678 -1.480 -0.044 RESID 169 (V): ----- -0.448 -0.160 -0.446 -0.528 ----- RESID 170 (L): 4.126 -0.308 ----- -0.075 -2.701 -0.055 RESID 171 (H): ----- -0.235 ----- 1.217 ----- ----- RESID 172 (N): 1.632 -0.038 ----- 1.872 ----- -0.087 DATA CS_STAT_INFO N RMS: 3.152 ppm Count: 150 Average Difference: 0.277 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 177 Average Difference: 0.101 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 156 Average Difference: 0.143 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 168 Average Difference: -0.051 +/- 0.949 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 157 Average Difference: -0.016 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 150 Average Difference: 0.081 +/- 0.505 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.732 -0.929 RESID 2 (F): HA 5.594 5.594 5.138 0.456 RESID 2 (F): C 176.334 176.334 174.955 1.379 RESID 2 (F): CA 54.534 54.534 55.596 -1.062 RESID 2 (F): CB 42.569 42.569 43.146 -0.577 RESID 2 (F): H 9.028 9.028 8.761 0.267 RESID 3 (A): N 117.936 117.936 123.035 -5.099 RESID 3 (A): HA 4.203 4.203 4.411 -0.208 RESID 3 (A): C 179.467 179.467 179.159 0.308 RESID 3 (A): CA 53.158 53.158 53.031 0.127 RESID 3 (A): CB 21.790 21.790 19.395 2.395 RESID 3 (A): H 8.153 8.153 8.681 -0.528 RESID 4 (R): N 117.304 117.304 123.422 -6.118 RESID 4 (R): HA 4.126 4.126 4.189 -0.063 RESID 4 (R): C 172.291 172.291 177.592 -5.301 RESID 4 (R): CA 58.125 58.125 58.719 -0.594 RESID 4 (R): CB 31.551 31.551 29.623 1.928 RESID 4 (R): H 8.087 8.087 8.750 -0.663 RESID 5 (D): N 114.648 114.648 117.967 -3.319 RESID 5 (D): HA 4.624 4.624 4.699 -0.075 RESID 5 (D): C 176.340 176.340 176.287 0.053 RESID 5 (D): CA 52.670 52.670 55.293 -2.623 RESID 5 (D): CB 39.353 39.353 40.647 -1.294 RESID 5 (D): H 8.575 8.575 8.008 0.567 RESID 6 (T): N 119.375 119.375 116.959 2.416 RESID 6 (T): HA 3.892 3.892 4.427 -0.535 RESID 6 (T): C 173.480 173.480 174.142 -0.662 RESID 6 (T): CA 64.915 64.915 63.139 1.776 RESID 6 (T): CB 69.832 69.832 69.988 -0.156 RESID 6 (T): H 7.839 7.839 7.834 0.005 RESID 7 (E): N 129.415 129.415 124.425 4.990 RESID 7 (E): HA 4.365 4.365 4.627 -0.262 RESID 7 (E): C 175.101 175.101 175.325 -0.224 RESID 7 (E): CA 56.940 56.940 56.491 0.449 RESID 7 (E): CB 30.968 30.968 30.946 0.022 RESID 7 (E): H 8.486 8.486 8.667 -0.181 RESID 8 (V): N 115.414 115.414 118.775 -3.361 RESID 8 (V): HA 4.591 4.591 4.526 0.065 RESID 8 (V): C 173.395 173.395 173.521 -0.126 RESID 8 (V): CA 60.165 60.165 61.389 -1.224 RESID 8 (V): CB 35.368 35.368 36.770 -1.402 RESID 8 (V): H 8.822 8.822 8.723 0.099 RESID 9 (Y): N 120.860 120.860 127.002 -6.142 RESID 9 (Y): HA 5.606 5.606 5.647 -0.041 RESID 9 (Y): C 174.443 174.443 174.221 0.222 RESID 9 (Y): CA 56.104 56.104 55.210 0.894 RESID 9 (Y): CB 41.601 41.601 41.192 0.409 RESID 9 (Y): H 7.022 7.022 8.688 -1.666 RESID 10 (Y): N 123.826 123.826 123.276 0.550 RESID 10 (Y): HA 5.107 5.107 4.960 0.147 RESID 10 (Y): C 171.645 171.645 172.847 -1.202 RESID 10 (Y): CA 55.883 55.883 55.881 0.002 RESID 10 (Y): CB 39.757 39.757 40.301 -0.544 RESID 10 (Y): H 8.238 8.238 9.088 -0.850 RESID 11 (E): N 117.049 117.049 117.388 -0.339 RESID 11 (E): HA 5.202 5.202 4.901 0.301 RESID 11 (E): C 175.621 175.621 174.988 0.633 RESID 11 (E): CA 53.583 53.583 55.560 -1.977 RESID 11 (E): CB 33.741 33.741 34.093 -0.352 RESID 11 (E): H 9.475 9.475 8.919 0.556 RESID 12 (N): N 124.309 124.309 120.848 3.461 RESID 12 (N): HA 5.083 5.083 5.468 -0.385 RESID 12 (N): C 178.865 178.865 175.271 3.594 RESID 12 (N): CA 54.681 54.681 54.299 0.382 RESID 12 (N): CB 42.562 42.562 41.456 1.106 RESID 12 (N): H 8.557 8.557 8.578 -0.021 RESID 13 (D): N 118.202 118.202 122.727 -4.525 RESID 13 (D): HA 4.196 4.196 4.991 -0.795 RESID 13 (D): CA 53.719 53.719 53.511 0.208 RESID 13 (D): CB 40.520 40.520 40.378 0.142 RESID 13 (D): H 9.156 9.156 8.281 0.875 RESID 14 (T): HA 4.447 4.447 3.917 0.530 RESID 14 (T): C 173.920 173.920 173.520 0.400 RESID 14 (T): CA 61.183 61.183 64.062 -2.879 RESID 14 (T): CB 70.379 70.379 67.869 2.510 RESID 15 (V): N 123.244 123.244 118.560 4.684 RESID 15 (V): HA 4.418 4.418 4.529 -0.111 RESID 15 (V): C 173.932 173.932 172.957 0.975 RESID 15 (V): CA 59.552 59.552 58.431 1.121 RESID 15 (V): CB 33.700 33.700 34.697 -0.997 RESID 15 (V): H 8.813 8.813 7.407 1.406 RESID 16 (P): HA 4.415 4.415 4.691 -0.276 RESID 16 (P): C 175.734 175.734 175.260 0.474 RESID 16 (P): CA 62.178 62.178 62.384 -0.206 RESID 16 (P): CB 33.102 33.102 32.510 0.592 RESID 17 (H): N 118.014 118.014 119.201 -1.187 RESID 17 (H): HA 4.254 4.254 4.773 -0.519 RESID 17 (H): C 172.199 172.199 173.736 -1.537 RESID 17 (H): CA 54.860 54.860 55.186 -0.326 RESID 17 (H): CB 31.029 31.029 32.663 -1.634 RESID 17 (H): H 8.403 8.403 8.906 -0.503 RESID 18 (M): N 120.500 120.500 123.982 -3.482 RESID 18 (M): HA 5.456 5.456 5.383 0.073 RESID 18 (M): C 174.777 174.777 175.144 -0.367 RESID 18 (M): CA 55.153 55.153 54.768 0.385 RESID 18 (M): CB 34.844 34.844 34.901 -0.057 RESID 18 (M): H 8.018 8.018 8.793 -0.775 RESID 19 (E): N 119.849 119.849 122.795 -2.946 RESID 19 (E): HA 4.818 4.818 4.894 -0.076 RESID 19 (E): C 174.613 174.613 174.368 0.245 RESID 19 (E): CA 54.070 54.070 54.667 -0.597 RESID 19 (E): CB 31.905 31.905 33.310 -1.405 RESID 19 (E): H 8.171 8.171 9.109 -0.938 RESID 20 (S): N 115.550 115.550 113.706 1.844 RESID 20 (S): HA 4.633 4.633 4.735 -0.102 RESID 20 (S): C 176.247 176.247 175.593 0.654 RESID 20 (S): CA 58.311 58.311 58.930 -0.619 RESID 20 (S): CB 64.446 64.446 64.115 0.331 RESID 20 (S): H 8.758 8.758 8.880 -0.122 RESID 21 (I): N 121.052 121.052 125.187 -4.135 RESID 21 (I): HA 4.077 4.077 3.597 0.480 RESID 21 (I): C 175.552 175.552 176.368 -0.816 RESID 21 (I): CA 60.815 60.815 63.652 -2.837 RESID 21 (I): CB 38.198 38.198 37.940 0.258 RESID 21 (I): H 8.835 8.835 8.731 0.104 RESID 22 (E): N 120.365 120.365 117.946 2.419 RESID 22 (E): HA 3.592 3.592 3.950 -0.358 RESID 22 (E): C 178.128 178.128 179.039 -0.911 RESID 22 (E): CA 59.058 59.058 59.264 -0.206 RESID 22 (E): CB 29.760 29.760 28.749 1.011 RESID 22 (E): H 7.234 7.234 8.135 -0.901 RESID 23 (E): N 123.307 123.307 119.595 3.712 RESID 23 (E): HA 3.969 3.969 4.194 -0.225 RESID 23 (E): C 178.824 178.824 178.838 -0.014 RESID 23 (E): CA 59.207 59.207 58.547 0.660 RESID 23 (E): CB 29.233 29.233 29.962 -0.729 RESID 23 (E): H 7.569 7.569 7.890 -0.321 RESID 24 (M): N 122.370 122.370 119.294 3.076 RESID 24 (M): HA 3.897 3.897 4.301 -0.404 RESID 24 (M): C 177.832 177.832 177.907 -0.075 RESID 24 (M): CA 60.181 60.181 57.818 2.363 RESID 24 (M): CB 32.355 32.355 31.959 0.396 RESID 24 (M): H 8.068 8.068 7.745 0.323 RESID 25 (Y): N 118.892 118.892 120.595 -1.703 RESID 25 (Y): HA 3.698 3.698 4.056 -0.358 RESID 25 (Y): C 176.770 176.770 177.355 -0.585 RESID 25 (Y): CA 62.577 62.577 61.914 0.663 RESID 25 (Y): CB 39.512 39.512 38.220 1.292 RESID 25 (Y): H 8.677 8.677 8.881 -0.204 RESID 26 (S): N 112.843 112.843 113.980 -1.137 RESID 26 (S): HA 4.006 4.006 4.067 -0.061 RESID 26 (S): C 177.237 177.237 176.385 0.852 RESID 26 (S): CA 61.683 61.683 61.524 0.159 RESID 26 (S): CB 62.995 62.995 62.569 0.426 RESID 26 (S): H 8.145 8.145 8.054 0.091 RESID 27 (K): N 121.857 121.857 122.485 -0.628 RESID 27 (K): HA 3.806 3.806 3.875 -0.069 RESID 27 (K): C 179.315 179.315 178.934 0.381 RESID 27 (K): CA 59.341 59.341 59.426 -0.085 RESID 27 (K): CB 32.216 32.216 32.195 0.021 RESID 27 (K): H 7.801 7.801 7.350 0.451 RESID 28 (Y): N 117.347 117.347 118.032 -0.685 RESID 28 (Y): HA 3.974 3.974 4.251 -0.277 RESID 28 (Y): C 178.072 178.072 177.879 0.193 RESID 28 (Y): CA 63.495 63.495 60.999 2.496 RESID 28 (Y): CB 37.825 37.825 38.141 -0.315 RESID 28 (Y): H 7.996 7.996 8.065 -0.069 RESID 29 (A): N 126.231 126.231 121.218 5.013 RESID 29 (A): HA 3.791 3.791 4.013 -0.222 RESID 29 (A): C 181.180 181.180 179.077 2.103 RESID 29 (A): CA 55.167 55.167 54.713 0.454 RESID 29 (A): CB 17.622 17.622 18.012 -0.391 RESID 29 (A): H 9.434 9.434 8.582 0.852 RESID 30 (S): N 111.894 111.894 114.175 -2.281 RESID 30 (S): HA 4.062 4.062 4.201 -0.139 RESID 30 (S): C 174.893 174.893 176.176 -1.283 RESID 30 (S): CA 61.078 61.078 61.500 -0.422 RESID 30 (S): CB 62.944 62.944 63.291 -0.346 RESID 30 (S): H 7.204 7.204 7.674 -0.470 RESID 31 (M): N 118.043 118.043 119.045 -1.002 RESID 31 (M): HA 4.210 4.210 4.239 -0.029 RESID 31 (M): C 176.955 176.955 177.834 -0.879 RESID 31 (M): CA 58.001 58.001 58.457 -0.456 RESID 31 (M): CB 35.017 35.017 33.291 1.726 RESID 31 (M): H 6.932 6.932 7.762 -0.830 RESID 32 (N): N 115.159 115.159 114.041 1.118 RESID 32 (N): HA 4.787 4.787 4.901 -0.114 RESID 32 (N): C 176.257 176.257 175.556 0.701 RESID 32 (N): CA 53.266 53.266 52.884 0.382 RESID 32 (N): CB 39.912 39.912 40.389 -0.477 RESID 32 (N): H 8.651 8.651 8.189 0.462 RESID 33 (G): N 110.477 110.477 109.141 1.336 RESID 33 (G): C 169.958 169.958 172.191 -2.233 RESID 33 (G): CA 44.388 44.388 44.808 -0.420 RESID 33 (G): H 7.592 7.592 7.453 0.139 RESID 34 (E): N 113.563 113.563 120.216 -6.653 RESID 34 (E): HA 5.028 5.028 5.100 -0.072 RESID 34 (E): C 175.936 175.936 176.171 -0.235 RESID 34 (E): CA 54.112 54.112 55.236 -1.125 RESID 34 (E): CB 34.125 34.125 31.900 2.225 RESID 34 (E): H 7.595 7.595 8.427 -0.832 RESID 35 (L): N 125.347 125.347 126.121 -0.774 RESID 35 (L): HA 5.102 5.102 4.907 0.195 RESID 35 (L): C 174.253 174.253 175.164 -0.911 RESID 35 (L): CA 52.102 52.102 52.243 -0.141 RESID 35 (L): CB 43.977 43.977 43.079 0.898 RESID 35 (L): H 9.367 9.367 8.982 0.385 RESID 36 (P): HA 4.371 4.371 4.533 -0.162 RESID 36 (P): C 176.558 176.558 175.832 0.726 RESID 36 (P): CA 63.039 63.039 62.822 0.217 RESID 36 (P): CB 31.452 31.452 32.467 -1.015 RESID 37 (F): N 126.409 126.409 121.560 4.849 RESID 37 (F): HA 4.288 4.288 4.726 -0.438 RESID 37 (F): C 173.457 173.457 176.732 -3.275 RESID 37 (F): CA 57.970 57.970 56.307 1.663 RESID 37 (F): CB 43.043 43.043 42.412 0.631 RESID 37 (F): H 8.238 8.238 8.191 0.047 RESID 38 (D): N 127.811 127.811 123.632 4.179 RESID 38 (D): HA 3.798 3.798 4.220 -0.422 RESID 38 (D): C 175.643 175.643 176.641 -0.998 RESID 38 (D): CA 56.400 56.400 56.794 -0.394 RESID 38 (D): CB 39.306 39.306 40.493 -1.188 RESID 38 (D): H 8.458 8.458 7.903 0.555 RESID 39 (N): N 121.911 121.911 115.906 6.005 RESID 39 (N): HA 4.937 4.937 4.974 -0.037 RESID 39 (N): C 174.420 174.420 174.527 -0.107 RESID 39 (N): CA 53.242 53.242 53.436 -0.194 RESID 39 (N): CB 39.184 39.184 40.654 -1.470 RESID 39 (N): H 7.967 7.967 9.063 -1.096 RESID 40 (G): N 110.954 110.954 105.362 5.592 RESID 40 (G): C 172.869 172.869 171.824 1.045 RESID 40 (G): CA 45.774 45.774 45.780 -0.006 RESID 40 (G): H 8.536 8.536 7.463 1.073 RESID 41 (Y): N 126.116 126.116 119.416 6.700 RESID 41 (Y): HA 5.242 5.242 5.591 -0.349 RESID 41 (Y): C 172.543 172.543 173.693 -1.150 RESID 41 (Y): CA 57.343 57.343 56.968 0.376 RESID 41 (Y): CB 44.523 44.523 43.835 0.688 RESID 41 (Y): H 8.745 8.745 8.501 0.244 RESID 42 (A): N 120.696 120.696 121.500 -0.804 RESID 42 (A): HA 5.957 5.957 5.488 0.469 RESID 42 (A): C 176.157 176.157 174.885 1.272 RESID 42 (A): CA 50.071 50.071 50.304 -0.233 RESID 42 (A): CB 24.628 24.628 23.190 1.438 RESID 42 (A): H 9.509 9.509 9.405 0.104 RESID 43 (V): N 120.797 120.797 121.758 -0.961 RESID 43 (V): HA 4.808 4.808 5.054 -0.246 RESID 43 (V): C 174.184 174.184 174.121 0.063 RESID 43 (V): CA 57.765 57.765 58.316 -0.551 RESID 43 (V): CB 35.832 35.832 35.226 0.606 RESID 43 (V): H 9.009 9.009 8.856 0.153 RESID 44 (P): HA 4.293 4.293 4.640 -0.347 RESID 44 (P): C 175.112 175.112 175.864 -0.752 RESID 44 (P): CA 62.372 62.372 62.238 0.134 RESID 44 (P): CB 32.388 32.388 32.377 0.011 RESID 45 (L): N 117.422 117.422 123.701 -6.279 RESID 45 (L): HA 4.105 4.105 4.409 -0.304 RESID 45 (L): C 175.115 175.115 176.045 -0.930 RESID 45 (L): CA 53.075 53.075 53.873 -0.798 RESID 45 (L): CB 44.323 44.323 43.472 0.851 RESID 45 (L): H 7.239 7.239 8.128 -0.889 RESID 46 (D): N 120.030 120.030 121.046 -1.016 RESID 46 (D): HA 4.648 4.648 4.641 0.007 RESID 46 (D): C 175.048 175.048 175.735 -0.687 RESID 46 (D): CA 53.397 53.397 53.162 0.235 RESID 46 (D): CB 43.053 43.053 43.299 -0.246 RESID 46 (D): H 7.998 7.998 8.371 -0.373 RESID 47 (N): N 120.126 120.126 118.713 1.413 RESID 47 (N): HA 4.027 4.027 4.102 -0.075 RESID 47 (N): C 172.880 172.880 173.521 -0.641 RESID 47 (N): CA 54.059 54.059 54.279 -0.220 RESID 47 (N): CB 38.245 38.245 38.269 -0.024 RESID 47 (N): H 8.182 8.182 8.699 -0.517 RESID 48 (V): N 118.757 118.757 116.845 1.912 RESID 48 (V): HA 4.513 4.513 4.959 -0.446 RESID 48 (V): C 174.644 174.644 174.402 0.242 RESID 48 (V): CA 62.134 62.134 60.980 1.154 RESID 48 (V): CB 32.769 32.769 33.148 -0.379 RESID 48 (V): H 7.875 7.875 7.486 0.389 RESID 49 (F): N 125.701 125.701 125.802 -0.101 RESID 49 (F): HA 5.141 5.141 5.524 -0.383 RESID 49 (F): C 174.588 174.588 174.052 0.536 RESID 49 (F): CA 56.307 56.307 56.003 0.304 RESID 49 (F): CB 42.885 42.885 43.188 -0.303 RESID 49 (F): H 9.091 9.091 9.132 -0.041 RESID 50 (V): N 111.497 111.497 117.630 -6.133 RESID 50 (V): HA 4.792 4.792 4.147 0.645 RESID 50 (V): C 175.105 175.105 173.694 1.411 RESID 50 (V): CA 58.748 58.748 59.769 -1.021 RESID 50 (V): CB 34.786 34.786 36.572 -1.786 RESID 50 (V): H 8.945 8.945 9.019 -0.074 RESID 51 (Y): N 118.900 118.900 126.532 -7.632 RESID 51 (Y): HA 5.153 5.153 5.084 0.069 RESID 51 (Y): C 174.963 174.963 174.429 0.534 RESID 51 (Y): CA 58.434 58.434 57.166 1.268 RESID 51 (Y): CB 40.458 40.458 38.924 1.534 RESID 51 (Y): H 9.307 9.307 8.713 0.594 RESID 52 (T): N 115.444 115.444 122.229 -6.785 RESID 52 (T): HA 4.646 4.646 4.535 0.111 RESID 52 (T): C 170.084 170.084 172.519 -2.435 RESID 52 (T): CA 59.514 59.514 59.911 -0.397 RESID 52 (T): CB 70.842 70.842 71.724 -0.882 RESID 52 (T): H 9.094 9.094 9.219 -0.125 RESID 53 (L): N 128.005 128.005 127.899 0.106 RESID 53 (L): HA 4.849 4.849 5.154 -0.305 RESID 53 (L): C 175.438 175.438 175.975 -0.537 RESID 53 (L): CA 53.344 53.344 54.252 -0.908 RESID 53 (L): CB 45.361 45.361 44.775 0.586 RESID 53 (L): H 8.769 8.769 8.382 0.387 RESID 54 (D): N 127.245 127.245 126.863 0.382 RESID 54 (D): HA 4.803 4.803 4.784 0.019 RESID 54 (D): C 176.380 176.380 176.911 -0.531 RESID 54 (D): CA 52.635 52.635 53.428 -0.793 RESID 54 (D): CB 41.425 41.425 41.495 -0.070 RESID 54 (D): H 8.862 8.862 8.802 0.060 RESID 55 (I): N 123.723 123.723 124.517 -0.794 RESID 55 (I): HA 3.550 3.550 3.926 -0.376 RESID 55 (I): C 176.745 176.745 176.525 0.220 RESID 55 (I): CA 64.418 64.418 62.020 2.398 RESID 55 (I): CB 37.910 37.910 37.163 0.747 RESID 55 (I): H 8.411 8.411 8.399 0.012 RESID 56 (A): N 122.180 122.180 121.050 1.130 RESID 56 (A): HA 4.197 4.197 4.353 -0.156 RESID 56 (A): C 178.897 178.897 178.747 0.150 RESID 56 (A): CA 54.531 54.531 53.884 0.647 RESID 56 (A): CB 18.680 18.680 19.359 -0.679 RESID 56 (A): H 8.176 8.176 8.240 -0.064 RESID 57 (S): N 109.857 109.857 112.275 -2.418 RESID 57 (S): HA 4.494 4.494 4.591 -0.097 RESID 57 (S): C 176.008 176.008 175.211 0.797 RESID 57 (S): CA 58.195 58.195 57.928 0.266 RESID 57 (S): CB 65.489 65.489 64.675 0.814 RESID 57 (S): H 7.524 7.524 8.166 -0.642 RESID 58 (G): N 113.073 113.073 111.115 1.958 RESID 58 (G): C 173.226 173.226 174.311 -1.085 RESID 58 (G): CA 45.959 45.959 45.788 0.171 RESID 58 (G): H 8.529 8.529 8.339 0.190 RESID 59 (E): N 119.049 119.049 119.393 -0.344 RESID 59 (E): HA 4.358 4.358 4.419 -0.061 RESID 59 (E): C 175.149 175.149 175.857 -0.708 RESID 59 (E): CA 56.564 56.564 55.824 0.740 RESID 59 (E): CB 32.141 32.141 30.946 1.195 RESID 59 (E): H 7.716 7.716 7.798 -0.082 RESID 60 (I): N 123.022 123.022 125.487 -2.465 RESID 60 (I): HA 5.020 5.020 4.407 0.613 RESID 60 (I): C 175.430 175.430 175.806 -0.376 RESID 60 (I): CA 59.819 59.819 61.211 -1.392 RESID 60 (I): CB 38.821 38.821 38.105 0.716 RESID 60 (I): H 8.270 8.270 8.599 -0.329 RESID 61 (K): N 123.337 123.337 127.450 -4.113 RESID 61 (K): HA 4.784 4.784 4.940 -0.156 RESID 61 (K): C 173.959 173.959 174.330 -0.371 RESID 61 (K): CA 54.059 54.059 54.234 -0.176 RESID 61 (K): CB 35.950 35.950 35.944 0.006 RESID 61 (K): H 8.608 8.608 8.997 -0.389 RESID 62 (K): N 120.975 120.975 121.410 -0.435 RESID 62 (K): HA 5.009 5.009 5.227 -0.218 RESID 62 (K): C 176.663 176.663 176.307 0.356 RESID 62 (K): CA 55.296 55.296 55.361 -0.064 RESID 62 (K): CB 34.274 34.274 34.417 -0.143 RESID 62 (K): H 8.377 8.377 8.463 -0.086 RESID 63 (T): N 119.210 119.210 117.793 1.417 RESID 63 (T): HA 4.789 4.789 4.801 -0.012 RESID 63 (T): C 171.618 171.618 172.888 -1.270 RESID 63 (T): CA 60.560 60.560 60.491 0.069 RESID 63 (T): CB 70.354 70.354 70.996 -0.642 RESID 63 (T): H 9.161 9.161 8.968 0.193 RESID 64 (R): N 123.382 123.382 124.138 -0.756 RESID 64 (R): HA 4.334 4.334 4.797 -0.463 RESID 64 (R): C 176.315 176.315 175.080 1.235 RESID 64 (R): CA 56.264 56.264 55.911 0.353 RESID 64 (R): CB 31.797 31.797 31.177 0.620 RESID 64 (R): H 7.681 7.681 8.533 -0.852 RESID 65 (A): N 123.625 123.625 122.412 1.213 RESID 65 (A): HA 4.729 4.729 4.663 0.066 RESID 65 (A): C 176.171 176.171 175.688 0.483 RESID 65 (A): CA 50.258 50.258 50.337 -0.079 RESID 65 (A): CB 20.725 20.725 21.599 -0.873 RESID 65 (A): H 7.712 7.712 8.232 -0.520 RESID 66 (S): N 114.972 114.972 116.658 -1.686 RESID 66 (S): HA 4.431 4.431 4.370 0.061 RESID 66 (S): C 174.716 174.716 173.802 0.914 RESID 66 (S): CA 59.415 59.415 60.589 -1.174 RESID 66 (S): CB 64.509 64.509 64.547 -0.038 RESID 66 (S): H 8.722 8.722 8.146 0.576 RESID 67 (Y): N 114.592 114.592 112.792 1.800 RESID 67 (Y): HA 5.009 5.009 5.050 -0.041 RESID 67 (Y): C 172.925 172.925 173.567 -0.642 RESID 67 (Y): CA 56.689 56.689 55.898 0.791 RESID 67 (Y): CB 41.056 41.056 39.836 1.220 RESID 67 (Y): H 6.904 6.904 6.982 -0.078 RESID 68 (I): N 118.500 118.500 118.474 0.026 RESID 68 (I): HA 5.028 5.028 4.482 0.546 RESID 68 (I): C 173.774 173.774 175.245 -1.471 RESID 68 (I): CA 59.757 59.757 60.827 -1.070 RESID 68 (I): CB 40.456 40.456 39.382 1.074 RESID 68 (I): H 8.740 8.740 8.830 -0.090 RESID 69 (Y): N 128.743 128.743 126.066 2.677 RESID 69 (Y): HA 5.947 5.947 5.667 0.280 RESID 69 (Y): C 173.785 173.785 173.582 0.203 RESID 69 (Y): CA 55.555 55.555 56.457 -0.902 RESID 69 (Y): CB 43.769 43.769 43.180 0.589 RESID 69 (Y): H 9.214 9.214 9.353 -0.139 RESID 70 (R): N 122.730 122.730 122.827 -0.097 RESID 70 (R): HA 5.215 5.215 5.387 -0.172 RESID 70 (R): C 172.672 172.672 173.567 -0.895 RESID 70 (R): CA 53.893 53.893 54.436 -0.543 RESID 70 (R): CB 34.568 34.568 35.141 -0.573 RESID 70 (R): H 8.670 8.670 8.802 -0.132 RESID 71 (E): N 115.712 115.712 117.981 -2.269 RESID 71 (E): HA 4.787 4.787 4.943 -0.156 RESID 71 (E): C 173.914 173.914 174.200 -0.286 RESID 71 (E): CA 54.946 54.946 55.146 -0.200 RESID 71 (E): CB 33.208 33.208 33.943 -0.735 RESID 71 (E): H 8.130 8.130 9.158 -1.028 RESID 72 (K): N 125.480 125.480 121.106 4.374 RESID 72 (K): HA 4.271 4.271 4.398 -0.127 RESID 72 (K): C 176.524 176.524 176.056 0.468 RESID 72 (K): CA 56.247 56.247 55.126 1.121 RESID 72 (K): CB 32.695 32.695 33.384 -0.689 RESID 72 (K): H 8.631 8.631 8.282 0.349 RESID 73 (V): N 118.481 118.481 118.917 -0.436 RESID 73 (V): HA 4.605 4.605 4.496 0.109 RESID 73 (V): C 174.990 174.990 175.227 -0.237 RESID 73 (V): CA 59.921 59.921 60.487 -0.566 RESID 73 (V): CB 36.292 36.292 35.570 0.722 RESID 73 (V): H 8.097 8.097 8.598 -0.501 RESID 74 (E): N 120.820 120.820 121.214 -0.394 RESID 74 (E): HA 4.208 4.208 4.426 -0.218 RESID 74 (E): C 177.494 177.494 175.713 1.781 RESID 74 (E): CA 59.862 59.862 57.332 2.530 RESID 74 (E): CB 31.060 31.060 30.299 0.761 RESID 74 (E): H 8.321 8.321 8.858 -0.537 RESID 75 (K): N 117.911 117.911 118.442 -0.531 RESID 75 (K): HA 5.233 5.233 5.334 -0.101 RESID 75 (K): C 175.100 175.100 174.907 0.193 RESID 75 (K): CA 55.133 55.133 54.626 0.507 RESID 75 (K): CB 36.248 36.248 35.168 1.080 RESID 75 (K): H 7.897 7.897 7.491 0.406 RESID 76 (L): N 116.247 116.247 124.224 -7.977 RESID 76 (L): HA 4.502 4.502 4.678 -0.176 RESID 76 (L): C 174.565 174.565 174.174 0.391 RESID 76 (L): CA 52.510 52.510 53.876 -1.365 RESID 76 (L): CB 45.587 45.587 47.323 -1.736 RESID 76 (L): H 8.211 8.211 8.678 -0.467 RESID 77 (I): N 119.377 119.377 121.414 -2.037 RESID 77 (I): HA 4.515 4.515 4.819 -0.304 RESID 77 (I): C 174.611 174.611 174.325 0.286 RESID 77 (I): CA 59.306 59.306 60.085 -0.779 RESID 77 (I): CB 37.990 37.990 40.054 -2.064 RESID 77 (I): H 9.119 9.119 8.987 0.132 RESID 78 (E): N 126.373 126.373 128.074 -1.701 RESID 78 (E): HA 4.984 4.984 5.155 -0.171 RESID 78 (E): C 175.253 175.253 175.460 -0.207 RESID 78 (E): CA 54.562 54.562 54.586 -0.024 RESID 78 (E): CB 32.412 32.412 32.226 0.186 RESID 78 (E): H 9.290 9.290 8.878 0.412 RESID 79 (I): N 131.308 131.308 128.281 3.027 RESID 79 (I): HA 4.494 4.494 4.659 -0.165 RESID 79 (I): C 174.702 174.702 174.782 -0.080 RESID 79 (I): CA 60.736 60.736 60.340 0.396 RESID 79 (I): CB 39.745 39.745 39.565 0.180 RESID 79 (I): H 9.425 9.425 9.056 0.369 RESID 80 (K): N 127.244 127.244 126.904 0.340 RESID 80 (K): HA 4.706 4.706 5.070 -0.364 RESID 80 (K): C 175.915 175.915 175.705 0.210 RESID 80 (K): CA 55.745 55.745 55.103 0.642 RESID 80 (K): CB 33.514 33.514 35.106 -1.592 RESID 80 (K): H 8.694 8.694 8.756 -0.062 RESID 81 (L): N 122.828 122.828 123.531 -0.703 RESID 81 (L): HA 5.339 5.339 5.043 0.296 RESID 81 (L): C 180.194 180.194 177.644 2.550 RESID 81 (L): CA 53.341 53.341 53.392 -0.051 RESID 81 (L): CB 43.783 43.783 44.874 -1.091 RESID 81 (L): H 8.525 8.525 9.161 -0.636 RESID 82 (S): N 120.136 120.136 117.730 2.406 RESID 82 (S): HA 4.136 4.136 4.297 -0.161 RESID 82 (S): C 174.725 174.725 175.420 -0.695 RESID 82 (S): CA 61.236 61.236 60.758 0.478 RESID 82 (S): CB 62.671 62.671 63.307 -0.636 RESID 82 (S): H 9.685 9.685 8.892 0.793 RESID 83 (S): N 113.367 113.367 114.710 -1.343 RESID 83 (S): HA 4.285 4.285 4.580 -0.295 RESID 83 (S): C 175.532 175.532 174.362 1.170 RESID 83 (S): CA 57.503 57.503 58.457 -0.954 RESID 83 (S): CB 63.300 63.300 63.603 -0.304 RESID 83 (S): H 7.569 7.569 8.108 -0.539 RESID 84 (G): N 109.143 109.143 108.984 0.159 RESID 84 (G): C 173.852 173.852 173.800 0.052 RESID 84 (G): CA 44.914 44.914 45.044 -0.130 RESID 84 (G): H 8.071 8.071 7.922 0.149 RESID 85 (Y): N 119.419 119.419 120.167 -0.748 RESID 85 (Y): HA 4.666 4.666 4.719 -0.053 RESID 85 (Y): C 173.825 173.825 173.783 0.042 RESID 85 (Y): CA 57.055 57.055 57.425 -0.370 RESID 85 (Y): CB 39.769 39.769 40.323 -0.554 RESID 85 (Y): H 6.740 6.740 7.626 -0.886 RESID 86 (S): N 115.074 115.074 115.191 -0.117 RESID 86 (S): HA 5.298 5.298 5.309 -0.011 RESID 86 (S): C 172.621 172.621 172.719 -0.098 RESID 86 (S): CA 56.852 56.852 56.963 -0.111 RESID 86 (S): CB 65.893 65.893 66.260 -0.367 RESID 86 (S): H 8.166 8.166 7.819 0.347 RESID 87 (L): N 124.037 124.037 122.187 1.850 RESID 87 (L): HA 4.546 4.546 4.708 -0.162 RESID 87 (L): C 172.624 172.624 174.637 -2.013 RESID 87 (L): CA 54.054 54.054 54.581 -0.527 RESID 87 (L): CB 45.297 45.297 46.205 -0.908 RESID 87 (L): H 8.874 8.874 9.111 -0.237 RESID 88 (K): N 126.211 126.211 127.575 -1.364 RESID 88 (K): HA 5.377 5.377 5.217 0.160 RESID 88 (K): C 175.184 175.184 175.272 -0.088 RESID 88 (K): CA 55.626 55.626 55.438 0.188 RESID 88 (K): CB 33.740 33.740 33.251 0.489 RESID 88 (K): H 8.681 8.681 8.863 -0.182 RESID 89 (V): N 113.995 113.995 120.509 -6.514 RESID 89 (V): HA 5.316 5.316 4.800 0.516 RESID 89 (V): C 174.931 174.931 175.020 -0.089 RESID 89 (V): CA 57.727 57.727 59.200 -1.473 RESID 89 (V): CB 37.167 37.167 35.642 1.525 RESID 89 (V): H 8.614 8.614 9.024 -0.410 RESID 90 (T): N 110.896 110.896 113.698 -2.802 RESID 90 (T): HA 4.356 4.356 4.625 -0.269 RESID 90 (T): C 173.950 173.950 175.146 -1.196 RESID 90 (T): CA 60.794 60.794 60.356 0.438 RESID 90 (T): CB 67.685 67.685 67.941 -0.256 RESID 90 (T): H 8.329 8.329 8.158 0.171 RESID 91 (P): HA 4.148 4.148 4.223 -0.075 RESID 91 (P): C 176.265 176.265 178.458 -2.193 RESID 91 (P): CA 66.409 66.409 65.462 0.947 RESID 91 (P): CB 32.068 32.068 31.396 0.672 RESID 92 (S): N 106.310 106.310 111.513 -5.203 RESID 92 (S): HA 4.469 4.469 4.279 0.190 RESID 92 (S): C 173.883 173.883 174.653 -0.770 RESID 92 (S): CA 57.301 57.301 58.226 -0.925 RESID 92 (S): CB 63.470 63.470 62.816 0.654 RESID 92 (S): H 7.636 7.636 8.120 -0.484 RESID 93 (H): N 127.779 127.779 124.326 3.453 RESID 93 (H): HA 4.383 4.383 4.581 -0.198 RESID 93 (H): C 173.836 173.836 173.220 0.616 RESID 93 (H): CA 55.722 55.722 54.923 0.799 RESID 93 (H): CB 33.069 33.069 30.420 2.649 RESID 93 (H): H 8.035 8.035 7.575 0.460 RESID 94 (P): HA 4.266 4.266 4.386 -0.120 RESID 94 (P): C 175.370 175.370 175.148 0.222 RESID 94 (P): CA 62.587 62.587 62.682 -0.095 RESID 94 (P): CB 32.600 32.600 31.875 0.725 RESID 95 (V): N 127.151 127.151 123.814 3.337 RESID 95 (V): HA 4.364 4.364 4.393 -0.029 RESID 95 (V): C 174.196 174.196 175.652 -1.456 RESID 95 (V): CA 61.493 61.493 61.209 0.284 RESID 95 (V): CB 34.238 34.238 34.326 -0.088 RESID 95 (V): H 9.618 9.618 8.919 0.699 RESID 96 (L): N 130.214 130.214 128.226 1.988 RESID 96 (L): HA 3.929 3.929 4.418 -0.489 RESID 96 (L): C 174.013 174.013 174.913 -0.900 RESID 96 (L): CA 54.977 54.977 54.434 0.543 RESID 96 (L): CB 40.168 40.168 41.453 -1.285 RESID 96 (L): H 8.563 8.563 8.084 0.479 RESID 97 (L): N 128.193 128.193 127.515 0.678 RESID 97 (L): HA 5.549 5.549 5.399 0.150 RESID 97 (L): C 176.507 176.507 175.235 1.272 RESID 97 (L): CA 52.530 52.530 53.559 -1.030 RESID 97 (L): CB 45.894 45.894 45.942 -0.048 RESID 97 (L): H 8.817 8.817 9.171 -0.354 RESID 98 (F): N 118.850 118.850 121.156 -2.306 RESID 98 (F): HA 4.825 4.825 5.402 -0.577 RESID 98 (F): C 175.879 175.879 174.622 1.257 RESID 98 (F): CA 56.573 56.573 56.526 0.047 RESID 98 (F): CB 39.816 39.816 41.907 -2.091 RESID 98 (F): H 8.029 8.029 8.474 -0.445 RESID 99 (R): N 131.780 131.780 127.159 4.621 RESID 99 (R): HA 4.349 4.349 4.485 -0.136 RESID 99 (R): C 173.886 173.886 174.664 -0.778 RESID 99 (R): CA 55.670 55.670 55.435 0.234 RESID 99 (R): CB 31.427 31.427 30.839 0.588 RESID 99 (R): H 8.293 8.293 7.692 0.601 RESID 100 (D): N 122.005 122.005 118.415 3.590 RESID 100 (D): HA 4.140 4.140 4.319 -0.179 RESID 100 (D): C 174.790 174.790 174.763 0.027 RESID 100 (D): CA 54.491 54.491 54.735 -0.244 RESID 100 (D): CB 39.085 39.085 40.935 -1.851 RESID 100 (D): H 8.079 8.079 8.303 -0.224 RESID 101 (G): N 104.639 104.639 102.481 2.158 RESID 101 (G): C 172.482 172.482 171.731 0.751 RESID 101 (G): CA 43.322 43.322 43.712 -0.390 RESID 101 (G): H 5.574 5.574 6.606 -1.032 RESID 102 (L): N 120.747 120.747 121.183 -0.436 RESID 102 (L): HA 4.612 4.612 4.560 0.052 RESID 102 (L): C 177.127 177.127 176.455 0.672 RESID 102 (L): CA 55.166 55.166 54.989 0.177 RESID 102 (L): CB 41.706 41.706 41.548 0.158 RESID 102 (L): H 8.180 8.180 8.470 -0.290 RESID 103 (Q): N 122.509 122.509 122.585 -0.076 RESID 103 (Q): HA 4.365 4.365 4.567 -0.202 RESID 103 (Q): C 173.389 173.389 174.240 -0.851 RESID 103 (Q): CA 54.601 54.601 54.031 0.570 RESID 103 (Q): CB 33.163 33.163 32.195 0.968 RESID 103 (Q): H 8.769 8.769 8.563 0.206 RESID 104 (W): N 123.852 123.852 125.229 -1.377 RESID 104 (W): HA 5.022 5.022 5.081 -0.059 RESID 104 (W): C 176.621 176.621 176.457 0.164 RESID 104 (W): CA 55.603 55.603 56.955 -1.352 RESID 104 (W): CB 29.791 29.791 30.338 -0.547 RESID 104 (W): H 8.424 8.424 8.499 -0.075 RESID 105 (V): N 128.055 128.055 125.894 2.161 RESID 105 (V): HA 4.619 4.619 4.563 0.056 RESID 105 (V): C 173.117 173.117 174.170 -1.053 RESID 105 (V): CA 59.144 59.144 58.133 1.011 RESID 105 (V): CB 36.577 36.577 34.992 1.585 RESID 105 (V): H 9.514 9.514 9.158 0.356 RESID 106 (P): HA 4.073 4.073 4.602 -0.529 RESID 106 (P): C 177.975 177.975 177.934 0.041 RESID 106 (P): CA 63.186 63.186 62.451 0.735 RESID 106 (P): CB 32.288 32.288 32.113 0.175 RESID 107 (A): N 126.217 126.217 128.019 -1.802 RESID 107 (A): HA 3.912 3.912 3.972 -0.060 RESID 107 (A): C 178.663 178.663 179.116 -0.453 RESID 107 (A): CA 55.744 55.744 54.800 0.944 RESID 107 (A): CB 19.902 19.902 18.533 1.369 RESID 107 (A): H 8.580 8.580 8.378 0.202 RESID 108 (A): N 114.533 114.533 119.116 -4.583 RESID 108 (A): HA 3.943 3.943 4.103 -0.160 RESID 108 (A): C 178.282 178.282 178.596 -0.314 RESID 108 (A): CA 54.047 54.047 53.978 0.069 RESID 108 (A): CB 19.190 19.190 18.982 0.208 RESID 108 (A): H 8.445 8.445 7.899 0.546 RESID 109 (E): N 115.391 115.391 115.133 0.258 RESID 109 (E): HA 4.238 4.238 4.517 -0.279 RESID 109 (E): C 176.332 176.332 175.548 0.784 RESID 109 (E): CA 55.541 55.541 55.915 -0.374 RESID 109 (E): CB 30.400 30.400 31.233 -0.833 RESID 109 (E): H 8.442 8.442 8.171 0.271 RESID 110 (V): N 123.841 123.841 119.969 3.872 RESID 110 (V): HA 3.702 3.702 4.036 -0.334 RESID 110 (V): C 174.370 174.370 176.029 -1.659 RESID 110 (V): CA 63.731 63.731 63.047 0.684 RESID 110 (V): CB 31.337 31.337 32.049 -0.712 RESID 110 (V): H 7.415 7.415 7.141 0.274 RESID 111 (K): N 127.429 127.429 125.513 1.916 RESID 111 (K): HA 4.859 4.859 4.834 0.025 RESID 111 (K): C 173.545 173.545 173.922 -0.377 RESID 111 (K): CA 52.966 52.966 52.778 0.188 RESID 111 (K): CB 33.950 33.950 32.957 0.993 RESID 111 (K): H 9.357 9.357 9.241 0.116 RESID 112 (P): HA 3.947 3.947 4.409 -0.462 RESID 112 (P): C 177.352 177.352 177.559 -0.207 RESID 112 (P): CA 63.794 63.794 64.191 -0.397 RESID 112 (P): CB 30.987 30.987 31.371 -0.384 RESID 113 (G): N 114.201 114.201 113.464 0.737 RESID 113 (G): C 175.631 175.631 174.699 0.932 RESID 113 (G): CA 45.040 45.040 44.745 0.295 RESID 113 (G): H 8.959 8.959 8.721 0.238 RESID 114 (D): N 120.196 120.196 121.724 -1.528 RESID 114 (D): HA 4.793 4.793 4.667 0.126 RESID 114 (D): C 174.294 174.294 175.632 -1.338 RESID 114 (D): CA 55.690 55.690 55.097 0.593 RESID 114 (D): CB 42.859 42.859 41.600 1.259 RESID 114 (D): H 7.969 7.969 7.745 0.224 RESID 115 (V): N 118.255 118.255 121.200 -2.945 RESID 115 (V): HA 4.633 4.633 4.672 -0.039 RESID 115 (V): C 174.847 174.847 175.654 -0.807 RESID 115 (V): CA 61.329 61.329 61.720 -0.391 RESID 115 (V): CB 34.050 34.050 31.916 2.134 RESID 115 (V): H 9.226 9.226 8.740 0.486 RESID 116 (V): N 126.711 126.711 128.277 -1.566 RESID 116 (V): HA 4.610 4.610 4.673 -0.063 RESID 116 (V): C 175.688 175.688 175.958 -0.270 RESID 116 (V): CA 60.962 60.962 60.726 0.236 RESID 116 (V): CB 33.333 33.333 32.929 0.404 RESID 116 (V): H 8.953 8.953 9.263 -0.310 RESID 117 (V): N 127.277 127.277 124.789 2.488 RESID 117 (V): HA 4.421 4.421 4.397 0.024 RESID 117 (V): C 175.254 175.254 175.825 -0.571 RESID 117 (V): CA 62.522 62.522 61.802 0.720 RESID 117 (V): CB 32.997 32.997 31.840 1.157 RESID 117 (V): H 8.095 8.095 8.792 -0.697 RESID 118 (G): N 114.178 114.178 114.504 -0.326 RESID 118 (G): C 172.131 172.131 172.194 -0.063 RESID 118 (G): CA 43.859 43.859 45.466 -1.607 RESID 118 (G): H 8.672 8.672 8.842 -0.170 RESID 119 (V): N 115.050 115.050 118.324 -3.274 RESID 119 (V): HA 4.710 4.710 4.587 0.123 RESID 119 (V): C 176.094 176.094 174.788 1.306 RESID 119 (V): CA 59.556 59.556 59.349 0.207 RESID 119 (V): CB 33.825 33.825 35.582 -1.757 RESID 119 (V): H 8.878 8.878 8.276 0.602 RESID 120 (R): N 122.088 122.088 123.503 -1.415 RESID 120 (R): HA 4.083 4.083 4.321 -0.238 RESID 120 (R): CA 57.109 57.109 57.491 -0.382 RESID 120 (R): CB 30.333 30.333 30.382 -0.049 RESID 120 (R): H 8.074 8.074 8.770 -0.696 RESID 122 (E): HA 3.847 3.847 4.081 -0.234 RESID 122 (E): C 177.588 177.588 178.459 -0.871 RESID 122 (E): CA 58.484 58.484 58.537 -0.053 RESID 122 (E): CB 29.328 29.328 28.769 0.559 RESID 123 (V): N 117.684 117.684 119.280 -1.596 RESID 123 (V): HA 3.552 3.552 3.798 -0.246 RESID 123 (V): C 176.621 176.621 177.662 -1.041 RESID 123 (V): CA 64.512 64.512 65.168 -0.656 RESID 123 (V): CB 31.373 31.373 31.994 -0.621 RESID 123 (V): H 7.478 7.478 7.751 -0.273 RESID 124 (L): HA 3.541 3.541 4.139 -0.598 RESID 124 (L): CA 56.172 56.172 55.555 0.617 RESID 124 (L): CB 41.018 41.018 41.013 0.005 RESID 125 (R): N 115.731 115.731 117.144 -1.413 RESID 125 (R): HA 4.079 4.079 4.093 -0.014 RESID 125 (R): CA 56.395 56.395 56.795 -0.400 RESID 125 (R): CB 30.616 30.616 30.235 0.381 RESID 125 (R): H 7.309 7.309 7.461 -0.152 RESID 128 (I): HA 4.259 4.259 4.111 0.148 RESID 128 (I): C 175.364 175.364 174.741 0.623 RESID 128 (I): CA 60.258 60.258 60.577 -0.319 RESID 128 (I): CB 39.468 39.468 38.803 0.665 RESID 129 (I): N 124.348 124.348 128.121 -3.773 RESID 129 (I): HA 4.134 4.134 4.295 -0.161 RESID 129 (I): C 175.405 175.405 175.697 -0.292 RESID 129 (I): CA 61.037 61.037 59.429 1.608 RESID 129 (I): CB 38.665 38.665 36.878 1.787 RESID 129 (I): H 8.144 8.144 8.442 -0.298 RESID 130 (S): N 119.415 119.415 122.160 -2.745 RESID 130 (S): HA 4.556 4.556 4.572 -0.016 RESID 130 (S): C 173.783 173.783 174.028 -0.245 RESID 130 (S): CA 57.557 57.557 57.711 -0.154 RESID 130 (S): CB 64.702 64.702 63.883 0.819 RESID 130 (S): H 8.042 8.042 8.589 -0.547 RESID 131 (K): N 122.113 122.113 123.811 -1.698 RESID 131 (K): HA 4.251 4.251 4.380 -0.129 RESID 131 (K): CA 57.112 57.112 56.048 1.064 RESID 131 (K): CB 33.030 33.030 32.858 0.172 RESID 131 (K): H 8.188 8.188 8.243 -0.055 RESID 132 (G): N 110.137 110.137 106.676 3.461 RESID 132 (G): C 173.028 173.028 173.860 -0.832 RESID 132 (G): CA 45.721 45.721 45.253 0.468 RESID 132 (G): H 8.434 8.434 8.658 -0.224 RESID 133 (E): N 121.480 121.480 119.360 2.120 RESID 133 (E): HA 4.260 4.260 4.665 -0.405 RESID 133 (E): C 175.341 175.341 174.895 0.446 RESID 133 (E): CA 55.948 55.948 55.475 0.473 RESID 133 (E): CB 30.426 30.426 32.134 -1.708 RESID 133 (E): H 7.586 7.586 8.136 -0.550 RESID 134 (L): HA 4.506 4.506 4.950 -0.444 RESID 134 (L): C 175.688 175.688 175.345 0.343 RESID 134 (L): CA 54.483 54.483 53.417 1.066 RESID 134 (L): CB 42.588 42.588 45.664 -3.076 RESID 135 (E): N 122.400 122.400 118.639 3.761 RESID 135 (E): HA 4.086 4.086 4.629 -0.543 RESID 135 (E): C 173.258 173.258 174.181 -0.923 RESID 135 (E): CA 54.246 54.246 54.724 -0.478 RESID 135 (E): CB 33.148 33.148 34.237 -1.089 RESID 135 (E): H 8.459 8.459 8.612 -0.153 RESID 136 (F): N 123.681 123.681 117.691 5.990 RESID 136 (F): HA 4.888 4.888 5.528 -0.640 RESID 136 (F): C 175.369 175.369 173.885 1.484 RESID 136 (F): CA 55.810 55.810 55.708 0.102 RESID 136 (F): CB 39.621 39.621 42.186 -2.565 RESID 136 (F): H 8.176 8.176 7.805 0.371 RESID 137 (H): N 124.198 124.198 119.393 4.805 RESID 137 (H): HA 4.656 4.656 4.880 -0.224 RESID 137 (H): C 174.401 174.401 173.674 0.727 RESID 137 (H): CA 54.621 54.621 55.493 -0.873 RESID 137 (H): CB 34.658 34.658 34.172 0.486 RESID 137 (H): H 9.385 9.385 9.145 0.240 RESID 138 (E): N 125.695 125.695 123.880 1.815 RESID 138 (E): HA 4.596 4.596 5.092 -0.496 RESID 138 (E): C 176.395 176.395 175.882 0.513 RESID 138 (E): CA 56.986 56.986 54.936 2.050 RESID 138 (E): CB 31.092 31.092 31.535 -0.443 RESID 138 (E): H 8.687 8.687 8.866 -0.179 RESID 139 (V): N 125.638 125.638 125.798 -0.160 RESID 139 (V): HA 4.041 4.041 4.170 -0.129 RESID 139 (V): C 176.776 176.776 175.754 1.022 RESID 139 (V): CA 63.541 63.541 63.999 -0.458 RESID 139 (V): CB 31.861 31.861 31.838 0.023 RESID 139 (V): H 9.167 9.167 8.761 0.406 RESID 140 (S): N 127.375 127.375 123.211 4.164 RESID 140 (S): HA 4.505 4.505 4.529 -0.024 RESID 140 (S): C 174.469 174.469 174.546 -0.077 RESID 140 (S): CA 59.725 59.725 59.790 -0.065 RESID 140 (S): CB 64.262 64.262 63.929 0.333 RESID 140 (S): H 9.574 9.574 9.089 0.485 RESID 141 (S): N 112.596 112.596 113.266 -0.670 RESID 141 (S): HA 4.499 4.499 4.697 -0.198 RESID 141 (S): C 171.496 171.496 172.042 -0.546 RESID 141 (S): CA 58.020 58.020 58.015 0.005 RESID 141 (S): CB 64.809 64.809 64.873 -0.064 RESID 141 (S): H 7.633 7.633 7.583 0.050 RESID 142 (V): N 120.003 120.003 117.530 2.473 RESID 142 (V): HA 5.085 5.085 5.340 -0.255 RESID 142 (V): C 174.988 174.988 174.573 0.415 RESID 142 (V): CA 61.126 61.126 60.064 1.062 RESID 142 (V): CB 35.465 35.465 35.923 -0.458 RESID 142 (V): H 8.332 8.332 8.376 -0.044 RESID 143 (R): N 122.539 122.539 122.490 0.049 RESID 143 (R): HA 4.728 4.728 4.754 -0.026 RESID 143 (R): C 173.524 173.524 174.096 -0.572 RESID 143 (R): CA 54.768 54.768 54.681 0.087 RESID 143 (R): CB 33.835 33.835 33.924 -0.089 RESID 143 (R): H 8.437 8.437 8.616 -0.179 RESID 144 (I): N 122.940 122.940 123.641 -0.701 RESID 144 (I): HA 4.741 4.741 4.799 -0.058 RESID 144 (I): C 176.564 176.564 176.354 0.210 RESID 144 (I): CA 60.667 60.667 61.118 -0.451 RESID 144 (I): CB 38.329 38.329 38.935 -0.606 RESID 144 (I): H 8.398 8.398 8.554 -0.156 RESID 145 (I): N 122.362 122.362 123.762 -1.400 RESID 145 (I): HA 4.671 4.671 4.812 -0.141 RESID 145 (I): C 175.094 175.094 174.799 0.295 RESID 145 (I): CA 59.016 59.016 59.068 -0.052 RESID 145 (I): CB 41.387 41.387 41.954 -0.567 RESID 145 (I): H 9.176 9.176 9.148 0.028 RESID 146 (D): N 122.990 122.990 122.022 0.968 RESID 146 (D): HA 4.560 4.560 5.056 -0.496 RESID 146 (D): C 175.190 175.190 175.284 -0.094 RESID 146 (D): CA 55.437 55.437 52.374 3.063 RESID 146 (D): CB 41.088 41.088 39.292 1.796 RESID 146 (D): H 8.390 8.390 8.628 -0.238 RESID 147 (Y): N 125.108 125.108 123.190 1.918 RESID 147 (Y): HA 4.520 4.520 4.187 0.333 RESID 147 (Y): C 174.060 174.060 176.007 -1.947 RESID 147 (Y): CA 59.911 59.911 59.773 0.138 RESID 147 (Y): CB 42.677 42.677 38.718 3.959 RESID 147 (Y): H 8.396 8.396 7.841 0.555 RESID 148 (N): N 118.814 118.814 115.967 2.847 RESID 148 (N): HA 4.491 4.491 4.439 0.052 RESID 148 (N): C 173.649 173.649 173.683 -0.034 RESID 148 (N): CA 53.953 53.953 54.661 -0.708 RESID 148 (N): CB 37.436 37.436 37.736 -0.300 RESID 148 (N): H 8.863 8.863 8.357 0.506 RESID 149 (N): N 116.893 116.893 116.013 0.880 RESID 149 (N): HA 4.122 4.122 4.813 -0.691 RESID 149 (N): C 173.934 173.934 173.303 0.631 RESID 149 (N): CA 51.636 51.636 51.522 0.114 RESID 149 (N): CB 40.339 40.339 41.349 -1.010 RESID 149 (N): H 7.585 7.585 7.679 -0.094 RESID 150 (W): N 120.709 120.709 119.685 1.024 RESID 150 (W): HA 4.678 4.678 5.125 -0.447 RESID 150 (W): C 177.334 177.334 176.250 1.084 RESID 150 (W): CA 57.233 57.233 57.788 -0.555 RESID 150 (W): CB 31.258 31.258 30.363 0.895 RESID 150 (W): H 9.263 9.263 8.315 0.948 RESID 151 (V): N 123.128 123.128 115.982 7.146 RESID 151 (V): HA 4.979 4.979 5.272 -0.293 RESID 151 (V): C 174.470 174.470 174.257 0.213 RESID 151 (V): CA 59.841 59.841 59.614 0.227 RESID 151 (V): CB 33.993 33.993 34.835 -0.842 RESID 151 (V): H 9.823 9.823 9.313 0.510 RESID 152 (Y): N 116.381 116.381 120.543 -4.162 RESID 152 (Y): HA 5.641 5.641 5.696 -0.055 RESID 152 (Y): C 175.174 175.174 173.894 1.280 RESID 152 (Y): CA 56.937 56.937 54.847 2.090 RESID 152 (Y): CB 46.572 46.572 42.376 4.196 RESID 152 (Y): H 8.845 8.845 9.434 -0.589 RESID 153 (D): N 115.132 115.132 119.248 -4.116 RESID 153 (D): HA 4.942 4.942 4.770 0.172 RESID 153 (D): CA 53.483 53.483 53.176 0.307 RESID 153 (D): CB 45.493 45.493 45.769 -0.276 RESID 153 (D): H 9.159 9.159 9.013 0.146 RESID 154 (L): N 125.403 125.403 123.008 2.395 RESID 154 (L): HA 4.769 4.769 4.599 0.170 RESID 154 (L): C 174.350 174.350 175.417 -1.067 RESID 154 (L): CA 53.766 53.766 53.843 -0.077 RESID 154 (L): CB 44.007 44.007 43.532 0.475 RESID 154 (L): H 7.726 7.726 8.672 -0.946 RESID 155 (V): N 123.814 123.814 128.098 -4.284 RESID 155 (V): HA 3.325 3.325 4.057 -0.732 RESID 155 (V): C 171.326 171.326 174.323 -2.997 RESID 155 (V): CA 65.594 65.594 62.026 3.568 RESID 155 (V): CB 31.323 31.323 32.089 -0.766 RESID 155 (V): H 7.987 7.987 9.055 -1.068 RESID 156 (I): N 129.817 129.817 127.546 2.271 RESID 156 (I): HA 4.590 4.590 4.533 0.057 RESID 156 (I): CA 56.221 56.221 57.060 -0.839 RESID 156 (I): CB 37.152 37.152 37.649 -0.497 RESID 156 (I): H 8.405 8.405 8.406 -0.001 RESID 157 (P): HA 3.960 3.960 3.859 0.101 RESID 157 (P): C 177.753 177.753 177.694 0.059 RESID 157 (P): CA 64.867 64.867 64.628 0.239 RESID 157 (P): CB 32.242 32.242 31.715 0.527 RESID 158 (E): N 114.041 114.041 116.430 -2.389 RESID 158 (E): HA 3.798 3.798 4.224 -0.426 RESID 158 (E): C 177.331 177.331 177.305 0.026 RESID 158 (E): CA 60.352 60.352 58.086 2.267 RESID 158 (E): CB 29.790 29.790 29.696 0.094 RESID 158 (E): H 8.514 8.514 8.626 -0.112 RESID 159 (T): HA 4.293 4.293 4.472 -0.179 RESID 159 (T): CA 61.164 61.164 61.182 -0.018 RESID 159 (T): CB 69.357 69.357 70.673 -1.316 RESID 160 (H): HA 4.558 4.558 4.125 0.433 RESID 160 (H): CA 56.471 56.471 58.361 -1.890 RESID 160 (H): CB 26.949 26.949 27.042 -0.093 RESID 161 (N): N 112.009 112.009 113.872 -1.863 RESID 161 (N): HA 5.495 5.495 5.622 -0.127 RESID 161 (N): C 172.784 172.784 173.142 -0.358 RESID 161 (N): CA 53.627 53.627 52.363 1.264 RESID 161 (N): CB 43.014 43.014 42.659 0.355 RESID 161 (N): H 7.409 7.409 7.662 -0.253 RESID 162 (F): N 117.936 117.936 115.995 1.941 RESID 162 (F): HA 5.669 5.669 5.435 0.234 RESID 162 (F): C 172.062 172.062 172.937 -0.875 RESID 162 (F): CA 55.767 55.767 56.177 -0.410 RESID 162 (F): CB 42.015 42.015 41.965 0.050 RESID 162 (F): H 9.122 9.122 8.912 0.210 RESID 163 (I): N 118.944 118.944 120.958 -2.014 RESID 163 (I): HA 4.525 4.525 4.805 -0.280 RESID 163 (I): C 175.944 175.944 175.822 0.122 RESID 163 (I): CA 60.419 60.419 59.386 1.033 RESID 163 (I): CB 39.099 39.099 40.497 -1.398 RESID 163 (I): H 8.138 8.138 7.822 0.316 RESID 164 (A): N 130.875 130.875 129.059 1.816 RESID 164 (A): HA 4.626 4.626 4.867 -0.241 RESID 164 (A): C 176.524 176.524 177.171 -0.647 RESID 164 (A): CA 50.869 50.869 49.720 1.149 RESID 164 (A): CB 18.245 18.245 18.832 -0.587 RESID 164 (A): H 8.855 8.855 8.485 0.370 RESID 165 (P): HA 4.055 4.055 4.304 -0.249 RESID 165 (P): C 175.696 175.696 177.650 -1.954 RESID 165 (P): CA 65.412 65.412 65.572 -0.160 RESID 165 (P): CB 31.471 31.471 31.861 -0.390 RESID 166 (N): N 110.242 110.242 114.185 -3.943 RESID 166 (N): HA 4.406 4.406 4.413 -0.007 RESID 166 (N): C 175.829 175.829 175.585 0.244 RESID 166 (N): CA 51.700 51.700 53.737 -2.037 RESID 166 (N): CB 36.810 36.810 38.341 -1.531 RESID 166 (N): H 7.110 7.110 8.259 -1.149 RESID 167 (G): N 107.896 107.896 106.441 1.455 RESID 167 (G): C 174.016 174.016 173.349 0.667 RESID 167 (G): CA 44.914 44.914 44.940 -0.026 RESID 167 (G): H 8.382 8.382 7.950 0.432 RESID 168 (L): N 118.313 118.313 121.884 -3.571 RESID 168 (L): HA 4.056 4.056 4.471 -0.415 RESID 168 (L): C 175.183 175.183 176.798 -1.615 RESID 168 (L): CA 55.870 55.870 54.733 1.137 RESID 168 (L): CB 40.912 40.912 42.789 -1.877 RESID 168 (L): H 7.253 7.253 7.625 -0.372 RESID 169 (V): HA 4.140 4.140 4.370 -0.230 RESID 169 (V): C 175.014 175.014 175.196 -0.182 RESID 169 (V): CA 62.028 62.028 62.124 -0.096 RESID 169 (V): CB 31.514 31.514 31.929 -0.415 RESID 170 (L): N 130.247 130.247 126.495 3.752 RESID 170 (L): HA 4.730 4.730 5.038 -0.308 RESID 170 (L): CA 53.221 53.221 53.328 -0.107 RESID 170 (L): CB 41.853 41.853 44.581 -2.728 RESID 170 (L): H 8.994 8.994 8.975 0.019 RESID 171 (H): HA 4.565 4.565 4.982 -0.417 RESID 171 (H): CA 55.528 55.528 54.389 1.139 RESID 172 (N): N 125.325 125.325 123.533 1.792 RESID 172 (N): HA 4.714 4.714 4.869 -0.155 RESID 172 (N): CA 55.849 55.849 54.360 1.489 RESID 172 (N): H 7.857 7.857 8.193 -0.336 N HA C CA CB H RESID 3 (A): -5.099 -0.208 0.308 0.127 2.395 -0.528 RESID 4 (R): -6.118 -0.063 -5.301 -0.594 1.928 -0.663 RESID 5 (D): -3.319 -0.075 0.053 -2.623 -1.294 0.567 RESID 6 (T): 2.416 -0.535 -0.662 1.776 -0.156 0.005 RESID 7 (E): 4.990 -0.262 -0.224 0.449 0.022 -0.181 RESID 8 (V): -3.361 0.065 -0.126 -1.224 -1.402 0.099 RESID 9 (Y): -6.142 -0.041 0.222 0.894 0.409 -1.666 RESID 10 (Y): 0.550 0.147 -1.202 0.002 -0.544 -0.850 RESID 11 (E): -0.339 0.301 0.633 -1.977 -0.352 0.556 RESID 12 (N): 3.461 -0.385 3.594 0.382 1.106 -0.021 RESID 13 (D): -4.525 -0.795 ----- 0.208 0.142 0.875 RESID 14 (T): ----- 0.530 0.400 -2.879 2.510 ----- RESID 15 (V): 4.684 -0.111 0.975 1.121 -0.997 1.406 RESID 16 (P): ----- -0.276 0.474 -0.206 0.592 ----- RESID 17 (H): -1.187 -0.519 -1.537 -0.326 -1.634 -0.503 RESID 18 (M): -3.482 0.073 -0.367 0.385 -0.057 -0.775 RESID 19 (E): -2.946 -0.076 0.245 -0.597 -1.405 -0.938 RESID 20 (S): 1.844 -0.102 0.654 -0.619 0.331 -0.122 RESID 21 (I): -4.135 0.480 -0.816 -2.837 0.258 0.104 RESID 22 (E): 2.419 -0.358 -0.911 -0.206 1.011 -0.901 RESID 23 (E): 3.712 -0.225 -0.014 0.660 -0.729 -0.321 RESID 24 (M): 3.076 -0.404 -0.075 2.363 0.396 0.323 RESID 25 (Y): -1.703 -0.358 -0.585 0.663 1.292 -0.204 RESID 26 (S): -1.137 -0.061 0.852 0.159 0.426 0.091 RESID 27 (K): -0.628 -0.069 0.381 -0.085 0.021 0.451 RESID 28 (Y): -0.685 -0.277 0.193 2.496 -0.315 -0.069 RESID 29 (A): 5.013 -0.222 2.103 0.454 -0.391 0.852 RESID 30 (S): -2.281 -0.139 -1.283 -0.422 -0.346 -0.470 RESID 31 (M): -1.002 -0.029 -0.879 -0.456 1.726 -0.830 RESID 32 (N): 1.118 -0.114 0.701 0.382 -0.477 0.462 RESID 33 (G): 1.336 ----- -2.233 -0.420 ----- 0.139 RESID 34 (E): -6.653 -0.072 -0.235 -1.125 2.225 -0.832 RESID 35 (L): -0.774 0.195 -0.911 -0.141 0.898 0.385 RESID 36 (P): ----- -0.162 0.726 0.217 -1.015 ----- RESID 37 (F): 4.849 -0.438 -3.275 1.663 0.631 0.047 RESID 38 (D): 4.179 -0.422 -0.998 -0.394 -1.188 0.555 RESID 39 (N): 6.005 -0.037 -0.107 -0.194 -1.470 -1.096 RESID 40 (G): 5.592 ----- 1.045 -0.006 ----- 1.073 RESID 41 (Y): 6.700 -0.349 -1.150 0.376 0.688 0.244 RESID 42 (A): -0.804 0.469 1.272 -0.233 1.438 0.104 RESID 43 (V): -0.961 -0.246 0.063 -0.551 0.606 0.153 RESID 44 (P): ----- -0.347 -0.752 0.134 0.011 ----- RESID 45 (L): -6.279 -0.304 -0.930 -0.798 0.851 -0.889 RESID 46 (D): -1.016 0.007 -0.687 0.235 -0.246 -0.373 RESID 47 (N): 1.413 -0.075 -0.641 -0.220 -0.024 -0.517 RESID 48 (V): 1.912 -0.446 0.242 1.154 -0.379 0.389 RESID 49 (F): -0.101 -0.383 0.536 0.304 -0.303 -0.041 RESID 50 (V): -6.133 0.645 1.411 -1.021 -1.786 -0.074 RESID 51 (Y): -7.632 0.069 0.534 1.268 1.534 0.594 RESID 52 (T): -6.785 0.111 -2.435 -0.397 -0.882 -0.125 RESID 53 (L): 0.106 -0.305 -0.537 -0.908 0.586 0.387 RESID 54 (D): 0.382 0.019 -0.531 -0.793 -0.070 0.060 RESID 55 (I): -0.794 -0.376 0.220 2.398 0.747 0.012 RESID 56 (A): 1.130 -0.156 0.150 0.647 -0.679 -0.064 RESID 57 (S): -2.418 -0.097 0.797 0.266 0.814 -0.642 RESID 58 (G): 1.958 ----- -1.085 0.171 ----- 0.190 RESID 59 (E): -0.344 -0.061 -0.708 0.740 1.195 -0.082 RESID 60 (I): -2.465 0.613 -0.376 -1.392 0.716 -0.329 RESID 61 (K): -4.113 -0.156 -0.371 -0.176 0.006 -0.389 RESID 62 (K): -0.435 -0.218 0.356 -0.064 -0.143 -0.086 RESID 63 (T): 1.417 -0.012 -1.270 0.069 -0.642 0.193 RESID 64 (R): -0.756 -0.463 1.235 0.353 0.620 -0.852 RESID 65 (A): 1.213 0.066 0.483 -0.079 -0.873 -0.520 RESID 66 (S): -1.686 0.061 0.914 -1.174 -0.038 0.576 RESID 67 (Y): 1.800 -0.041 -0.642 0.791 1.220 -0.078 RESID 68 (I): 0.026 0.546 -1.471 -1.070 1.074 -0.090 RESID 69 (Y): 2.677 0.280 0.203 -0.902 0.589 -0.139 RESID 70 (R): -0.097 -0.172 -0.895 -0.543 -0.573 -0.132 RESID 71 (E): -2.269 -0.156 -0.286 -0.200 -0.735 -1.028 RESID 72 (K): 4.374 -0.127 0.468 1.121 -0.689 0.349 RESID 73 (V): -0.436 0.109 -0.237 -0.566 0.722 -0.501 RESID 74 (E): -0.394 -0.218 1.781 2.530 0.761 -0.537 RESID 75 (K): -0.531 -0.101 0.193 0.507 1.080 0.406 RESID 76 (L): -7.977 -0.176 0.391 -1.365 -1.736 -0.467 RESID 77 (I): -2.037 -0.304 0.286 -0.779 -2.064 0.132 RESID 78 (E): -1.701 -0.171 -0.207 -0.024 0.186 0.412 RESID 79 (I): 3.027 -0.165 -0.080 0.396 0.180 0.369 RESID 80 (K): 0.340 -0.364 0.210 0.642 -1.592 -0.062 RESID 81 (L): -0.703 0.296 2.550 -0.051 -1.091 -0.636 RESID 82 (S): 2.406 -0.161 -0.695 0.478 -0.636 0.793 RESID 83 (S): -1.343 -0.295 1.170 -0.954 -0.304 -0.539 RESID 84 (G): 0.159 ----- 0.052 -0.130 ----- 0.149 RESID 85 (Y): -0.748 -0.053 0.042 -0.370 -0.554 -0.886 RESID 86 (S): -0.117 -0.011 -0.098 -0.111 -0.367 0.347 RESID 87 (L): 1.850 -0.162 -2.013 -0.527 -0.908 -0.237 RESID 88 (K): -1.364 0.160 -0.088 0.188 0.489 -0.182 RESID 89 (V): -6.514 0.516 -0.089 -1.473 1.525 -0.410 RESID 90 (T): -2.802 -0.269 -1.196 0.438 -0.256 0.171 RESID 91 (P): ----- -0.075 -2.193 0.947 0.672 ----- RESID 92 (S): -5.203 0.190 -0.770 -0.925 0.654 -0.484 RESID 93 (H): 3.453 -0.198 0.616 0.799 2.649 0.460 RESID 94 (P): ----- -0.120 0.222 -0.095 0.725 ----- RESID 95 (V): 3.337 -0.029 -1.456 0.284 -0.088 0.699 RESID 96 (L): 1.988 -0.489 -0.900 0.543 -1.285 0.479 RESID 97 (L): 0.678 0.150 1.272 -1.030 -0.048 -0.354 RESID 98 (F): -2.306 -0.577 1.257 0.047 -2.091 -0.445 RESID 99 (R): 4.621 -0.136 -0.778 0.234 0.588 0.601 RESID 100 (D): 3.590 -0.179 0.027 -0.244 -1.851 -0.224 RESID 101 (G): 2.158 ----- 0.751 -0.390 ----- -1.032 RESID 102 (L): -0.436 0.052 0.672 0.177 0.158 -0.290 RESID 103 (Q): -0.076 -0.202 -0.851 0.570 0.968 0.206 RESID 104 (W): -1.377 -0.059 0.164 -1.352 -0.547 -0.075 RESID 105 (V): 2.161 0.056 -1.053 1.011 1.585 0.356 RESID 106 (P): ----- -0.529 0.041 0.735 0.175 ----- RESID 107 (A): -1.802 -0.060 -0.453 0.944 1.369 0.202 RESID 108 (A): -4.583 -0.160 -0.314 0.069 0.208 0.546 RESID 109 (E): 0.258 -0.279 0.784 -0.374 -0.833 0.271 RESID 110 (V): 3.872 -0.334 -1.659 0.684 -0.712 0.274 RESID 111 (K): 1.916 0.025 -0.377 0.188 0.993 0.116 RESID 112 (P): ----- -0.462 -0.207 -0.397 -0.384 ----- RESID 113 (G): 0.737 ----- 0.932 0.295 ----- 0.238 RESID 114 (D): -1.528 0.126 -1.338 0.593 1.259 0.224 RESID 115 (V): -2.945 -0.039 -0.807 -0.391 2.134 0.486 RESID 116 (V): -1.566 -0.063 -0.270 0.236 0.404 -0.310 RESID 117 (V): 2.488 0.024 -0.571 0.720 1.157 -0.697 RESID 118 (G): -0.326 ----- -0.063 -1.607 ----- -0.170 RESID 119 (V): -3.274 0.123 1.306 0.207 -1.757 0.602 RESID 120 (R): -1.415 -0.238 ----- -0.382 -0.049 -0.696 RESID 122 (E): ----- -0.234 -0.871 -0.053 0.559 ----- RESID 123 (V): -1.596 -0.246 -1.041 -0.656 -0.621 -0.273 RESID 124 (L): ----- -0.598 ----- 0.617 0.005 ----- RESID 125 (R): -1.413 -0.014 ----- -0.400 0.381 -0.152 RESID 128 (I): ----- 0.148 0.623 -0.319 0.665 ----- RESID 129 (I): -3.773 -0.161 -0.292 1.608 1.787 -0.298 RESID 130 (S): -2.745 -0.016 -0.245 -0.154 0.819 -0.547 RESID 131 (K): -1.698 -0.129 ----- 1.064 0.172 -0.055 RESID 132 (G): 3.461 ----- -0.832 0.468 ----- -0.224 RESID 133 (E): 2.120 -0.405 0.446 0.473 -1.708 -0.550 RESID 134 (L): ----- -0.444 0.343 1.066 -3.076 ----- RESID 135 (E): 3.761 -0.543 -0.923 -0.478 -1.089 -0.153 RESID 136 (F): 5.990 -0.640 1.484 0.102 -2.565 0.371 RESID 137 (H): 4.805 -0.224 0.727 -0.873 0.486 0.240 RESID 138 (E): 1.815 -0.496 0.513 2.050 -0.443 -0.179 RESID 139 (V): -0.160 -0.129 1.022 -0.458 0.023 0.406 RESID 140 (S): 4.164 -0.024 -0.077 -0.065 0.333 0.485 RESID 141 (S): -0.670 -0.198 -0.546 0.005 -0.064 0.050 RESID 142 (V): 2.473 -0.255 0.415 1.062 -0.458 -0.044 RESID 143 (R): 0.049 -0.026 -0.572 0.087 -0.089 -0.179 RESID 144 (I): -0.701 -0.058 0.210 -0.451 -0.606 -0.156 RESID 145 (I): -1.400 -0.141 0.295 -0.052 -0.567 0.028 RESID 146 (D): 0.968 -0.496 -0.094 3.063 1.796 -0.238 RESID 147 (Y): 1.918 0.333 -1.947 0.138 3.959 0.555 RESID 148 (N): 2.847 0.052 -0.034 -0.708 -0.300 0.506 RESID 149 (N): 0.880 -0.691 0.631 0.114 -1.010 -0.094 RESID 150 (W): 1.024 -0.447 1.084 -0.555 0.895 0.948 RESID 151 (V): 7.146 -0.293 0.213 0.227 -0.842 0.510 RESID 152 (Y): -4.162 -0.055 1.280 2.090 4.196 -0.589 RESID 153 (D): -4.116 0.172 ----- 0.307 -0.276 0.146 RESID 154 (L): 2.395 0.170 -1.067 -0.077 0.475 -0.946 RESID 155 (V): -4.284 -0.732 -2.997 3.568 -0.766 -1.068 RESID 156 (I): 2.271 0.057 ----- -0.839 -0.497 -0.001 RESID 157 (P): ----- 0.101 0.059 0.239 0.527 ----- RESID 158 (E): -2.389 -0.426 0.026 2.267 0.094 -0.112 RESID 159 (T): ----- -0.179 ----- -0.018 -1.316 ----- RESID 160 (H): ----- 0.433 ----- -1.890 -0.093 ----- RESID 161 (N): -1.863 -0.127 -0.358 1.264 0.355 -0.253 RESID 162 (F): 1.941 0.234 -0.875 -0.410 0.050 0.210 RESID 163 (I): -2.014 -0.280 0.122 1.033 -1.398 0.316 RESID 164 (A): 1.816 -0.241 -0.647 1.149 -0.587 0.370 RESID 165 (P): ----- -0.249 -1.954 -0.160 -0.390 ----- RESID 166 (N): -3.943 -0.007 0.244 -2.037 -1.531 -1.149 RESID 167 (G): 1.455 ----- 0.667 -0.026 ----- 0.432 RESID 168 (L): -3.571 -0.415 -1.615 1.137 -1.877 -0.372 RESID 169 (V): ----- -0.230 -0.182 -0.096 -0.415 ----- RESID 170 (L): 3.752 -0.308 ----- -0.107 -2.728 0.019 RESID 171 (H): ----- -0.417 ----- 1.139 ----- ----- RESID 172 (N): 1.792 -0.155 ----- 1.489 ----- -0.336 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 150 Average Difference: 0.115 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 177 Average Difference: 0.112 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 156 Average Difference: 0.151 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 168 Average Difference: -0.080 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 157 Average Difference: -0.015 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 150 Average Difference: 0.060 +/- 0.505 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 115.394 0.409 RESID 2 (F): HA 5.594 5.594 5.410 0.184 RESID 2 (F): C 176.334 176.334 174.706 1.628 RESID 2 (F): CA 54.534 54.534 54.787 -0.253 RESID 2 (F): CB 42.569 42.569 42.189 0.380 RESID 2 (F): H 9.028 9.028 8.402 0.626 RESID 3 (A): N 117.936 117.936 122.209 -4.273 RESID 3 (A): HA 4.203 4.203 4.330 -0.127 RESID 3 (A): C 179.467 179.467 179.055 0.412 RESID 3 (A): CA 53.158 53.158 52.453 0.705 RESID 3 (A): CB 21.790 21.790 19.436 2.354 RESID 3 (A): H 8.153 8.153 8.266 -0.113 RESID 4 (R): N 117.304 117.304 124.561 -7.257 RESID 4 (R): HA 4.126 4.126 4.289 -0.163 RESID 4 (R): C 172.291 172.291 177.661 -5.370 RESID 4 (R): CA 58.125 58.125 59.153 -1.028 RESID 4 (R): CB 31.551 31.551 29.765 1.786 RESID 4 (R): H 8.087 8.087 8.714 -0.627 RESID 5 (D): N 114.648 114.648 115.663 -1.015 RESID 5 (D): HA 4.624 4.624 4.820 -0.196 RESID 5 (D): C 176.340 176.340 176.843 -0.503 RESID 5 (D): CA 52.670 52.670 54.304 -1.634 RESID 5 (D): CB 39.353 39.353 40.411 -1.058 RESID 5 (D): H 8.575 8.575 7.974 0.601 RESID 6 (T): N 119.375 119.375 117.955 1.420 RESID 6 (T): HA 3.892 3.892 4.379 -0.487 RESID 6 (T): C 173.480 173.480 174.402 -0.922 RESID 6 (T): CA 64.915 64.915 64.146 0.769 RESID 6 (T): CB 69.832 69.832 69.476 0.356 RESID 6 (T): H 7.839 7.839 7.712 0.127 RESID 7 (E): N 129.415 129.415 125.030 4.385 RESID 7 (E): HA 4.365 4.365 4.836 -0.471 RESID 7 (E): C 175.101 175.101 175.604 -0.503 RESID 7 (E): CA 56.940 56.940 56.165 0.775 RESID 7 (E): CB 30.968 30.968 31.076 -0.108 RESID 7 (E): H 8.486 8.486 8.895 -0.409 RESID 8 (V): N 115.414 115.414 121.645 -6.231 RESID 8 (V): HA 4.591 4.591 4.618 -0.027 RESID 8 (V): C 173.395 173.395 173.450 -0.055 RESID 8 (V): CA 60.165 60.165 61.081 -0.916 RESID 8 (V): CB 35.368 35.368 37.149 -1.781 RESID 8 (V): H 8.822 8.822 9.049 -0.227 RESID 9 (Y): N 120.860 120.860 124.780 -3.920 RESID 9 (Y): HA 5.606 5.606 5.576 0.030 RESID 9 (Y): C 174.443 174.443 174.310 0.133 RESID 9 (Y): CA 56.104 56.104 56.241 -0.137 RESID 9 (Y): CB 41.601 41.601 41.643 -0.042 RESID 9 (Y): H 7.022 7.022 8.759 -1.737 RESID 10 (Y): N 123.826 123.826 123.036 0.790 RESID 10 (Y): HA 5.107 5.107 4.918 0.189 RESID 10 (Y): C 171.645 171.645 172.577 -0.932 RESID 10 (Y): CA 55.883 55.883 56.220 -0.337 RESID 10 (Y): CB 39.757 39.757 40.144 -0.387 RESID 10 (Y): H 8.238 8.238 8.849 -0.611 RESID 11 (E): N 117.049 117.049 118.609 -1.560 RESID 11 (E): HA 5.202 5.202 5.068 0.134 RESID 11 (E): C 175.621 175.621 174.876 0.745 RESID 11 (E): CA 53.583 53.583 55.187 -1.604 RESID 11 (E): CB 33.741 33.741 33.923 -0.182 RESID 11 (E): H 9.475 9.475 8.892 0.583 RESID 12 (N): N 124.309 124.309 121.767 2.542 RESID 12 (N): HA 5.083 5.083 5.046 0.037 RESID 12 (N): C 178.865 178.865 174.069 4.796 RESID 12 (N): CA 54.681 54.681 53.707 0.974 RESID 12 (N): CB 42.562 42.562 41.515 1.047 RESID 12 (N): H 8.557 8.557 8.680 -0.123 RESID 13 (D): N 118.202 118.202 124.574 -6.372 RESID 13 (D): HA 4.196 4.196 4.470 -0.274 RESID 13 (D): CA 53.719 53.719 55.521 -1.802 RESID 13 (D): CB 40.520 40.520 40.083 0.438 RESID 13 (D): H 9.156 9.156 9.115 0.041 RESID 14 (T): HA 4.447 4.447 3.933 0.514 RESID 14 (T): C 173.920 173.920 173.477 0.443 RESID 14 (T): CA 61.183 61.183 63.751 -2.568 RESID 14 (T): CB 70.379 70.379 68.135 2.244 RESID 15 (V): N 123.244 123.244 120.171 3.073 RESID 15 (V): HA 4.418 4.418 4.542 -0.124 RESID 15 (V): C 173.932 173.932 173.590 0.342 RESID 15 (V): CA 59.552 59.552 59.232 0.320 RESID 15 (V): CB 33.700 33.700 35.081 -1.381 RESID 15 (V): H 8.813 8.813 7.453 1.360 RESID 16 (P): HA 4.415 4.415 4.851 -0.436 RESID 16 (P): C 175.734 175.734 175.646 0.088 RESID 16 (P): CA 62.178 62.178 62.439 -0.261 RESID 16 (P): CB 33.102 33.102 32.489 0.613 RESID 17 (H): N 118.014 118.014 120.512 -2.498 RESID 17 (H): HA 4.254 4.254 4.790 -0.536 RESID 17 (H): C 172.199 172.199 173.662 -1.463 RESID 17 (H): CA 54.860 54.860 55.419 -0.559 RESID 17 (H): CB 31.029 31.029 33.730 -2.701 RESID 17 (H): H 8.403 8.403 8.717 -0.314 RESID 18 (M): N 120.500 120.500 125.913 -5.413 RESID 18 (M): HA 5.456 5.456 5.409 0.047 RESID 18 (M): C 174.777 174.777 174.239 0.538 RESID 18 (M): CA 55.153 55.153 55.047 0.106 RESID 18 (M): CB 34.844 34.844 33.708 1.136 RESID 18 (M): H 8.018 8.018 8.791 -0.773 RESID 19 (E): N 119.849 119.849 122.817 -2.968 RESID 19 (E): HA 4.818 4.818 4.939 -0.121 RESID 19 (E): C 174.613 174.613 174.476 0.137 RESID 19 (E): CA 54.070 54.070 54.264 -0.194 RESID 19 (E): CB 31.905 31.905 33.568 -1.663 RESID 19 (E): H 8.171 8.171 8.710 -0.539 RESID 20 (S): N 115.550 115.550 113.737 1.813 RESID 20 (S): HA 4.633 4.633 4.924 -0.291 RESID 20 (S): C 176.247 176.247 175.986 0.261 RESID 20 (S): CA 58.311 58.311 59.194 -0.883 RESID 20 (S): CB 64.446 64.446 64.153 0.293 RESID 20 (S): H 8.758 8.758 8.883 -0.125 RESID 21 (I): N 121.052 121.052 125.121 -4.069 RESID 21 (I): HA 4.077 4.077 3.898 0.179 RESID 21 (I): C 175.552 175.552 176.799 -1.247 RESID 21 (I): CA 60.815 60.815 63.668 -2.853 RESID 21 (I): CB 38.198 38.198 38.484 -0.286 RESID 21 (I): H 8.835 8.835 9.016 -0.181 RESID 22 (E): N 120.365 120.365 118.747 1.618 RESID 22 (E): HA 3.592 3.592 4.091 -0.499 RESID 22 (E): C 178.128 178.128 178.903 -0.775 RESID 22 (E): CA 59.058 59.058 59.774 -0.716 RESID 22 (E): CB 29.760 29.760 28.953 0.807 RESID 22 (E): H 7.234 7.234 8.352 -1.118 RESID 23 (E): N 123.307 123.307 119.944 3.363 RESID 23 (E): HA 3.969 3.969 4.180 -0.211 RESID 23 (E): C 178.824 178.824 179.224 -0.400 RESID 23 (E): CA 59.207 59.207 58.807 0.400 RESID 23 (E): CB 29.233 29.233 29.741 -0.509 RESID 23 (E): H 7.569 7.569 7.876 -0.307 RESID 24 (M): N 122.370 122.370 119.294 3.076 RESID 24 (M): HA 3.897 3.897 4.308 -0.411 RESID 24 (M): C 177.832 177.832 177.926 -0.094 RESID 24 (M): CA 60.181 60.181 59.153 1.028 RESID 24 (M): CB 32.355 32.355 32.922 -0.567 RESID 24 (M): H 8.068 8.068 8.043 0.025 RESID 25 (Y): N 118.892 118.892 120.851 -1.959 RESID 25 (Y): HA 3.698 3.698 3.923 -0.225 RESID 25 (Y): C 176.770 176.770 177.672 -0.902 RESID 25 (Y): CA 62.577 62.577 61.701 0.876 RESID 25 (Y): CB 39.512 39.512 38.001 1.511 RESID 25 (Y): H 8.677 8.677 8.605 0.072 RESID 26 (S): N 112.843 112.843 113.439 -0.596 RESID 26 (S): HA 4.006 4.006 4.176 -0.170 RESID 26 (S): C 177.237 177.237 176.440 0.797 RESID 26 (S): CA 61.683 61.683 61.206 0.477 RESID 26 (S): CB 62.995 62.995 62.664 0.331 RESID 26 (S): H 8.145 8.145 8.221 -0.076 RESID 27 (K): N 121.857 121.857 123.026 -1.169 RESID 27 (K): HA 3.806 3.806 3.899 -0.093 RESID 27 (K): C 179.315 179.315 178.762 0.553 RESID 27 (K): CA 59.341 59.341 59.391 -0.050 RESID 27 (K): CB 32.216 32.216 32.131 0.085 RESID 27 (K): H 7.801 7.801 7.340 0.461 RESID 28 (Y): N 117.347 117.347 118.589 -1.242 RESID 28 (Y): HA 3.974 3.974 4.132 -0.158 RESID 28 (Y): C 178.072 178.072 178.001 0.071 RESID 28 (Y): CA 63.495 63.495 61.037 2.458 RESID 28 (Y): CB 37.825 37.825 37.944 -0.118 RESID 28 (Y): H 7.996 7.996 8.042 -0.046 RESID 29 (A): N 126.231 126.231 121.081 5.150 RESID 29 (A): HA 3.791 3.791 4.016 -0.225 RESID 29 (A): C 181.180 181.180 179.115 2.065 RESID 29 (A): CA 55.167 55.167 54.748 0.419 RESID 29 (A): CB 17.622 17.622 17.958 -0.336 RESID 29 (A): H 9.434 9.434 8.518 0.916 RESID 30 (S): N 111.894 111.894 112.736 -0.842 RESID 30 (S): HA 4.062 4.062 4.265 -0.203 RESID 30 (S): C 174.893 174.893 176.317 -1.424 RESID 30 (S): CA 61.078 61.078 60.600 0.478 RESID 30 (S): CB 62.944 62.944 63.310 -0.366 RESID 30 (S): H 7.204 7.204 7.857 -0.653 RESID 31 (M): N 118.043 118.043 119.588 -1.545 RESID 31 (M): HA 4.210 4.210 4.262 -0.052 RESID 31 (M): C 176.955 176.955 177.716 -0.761 RESID 31 (M): CA 58.001 58.001 58.413 -0.413 RESID 31 (M): CB 35.017 35.017 33.666 1.351 RESID 31 (M): H 6.932 6.932 7.994 -1.062 RESID 32 (N): N 115.159 115.159 114.015 1.144 RESID 32 (N): HA 4.787 4.787 4.897 -0.110 RESID 32 (N): C 176.257 176.257 175.603 0.654 RESID 32 (N): CA 53.266 53.266 52.948 0.318 RESID 32 (N): CB 39.912 39.912 40.528 -0.616 RESID 32 (N): H 8.651 8.651 8.190 0.461 RESID 33 (G): N 110.477 110.477 109.492 0.985 RESID 33 (G): C 169.958 169.958 172.338 -2.380 RESID 33 (G): CA 44.388 44.388 44.844 -0.456 RESID 33 (G): H 7.592 7.592 7.355 0.237 RESID 34 (E): N 113.563 113.563 120.430 -6.867 RESID 34 (E): HA 5.028 5.028 5.044 -0.016 RESID 34 (E): C 175.936 175.936 175.798 0.138 RESID 34 (E): CA 54.112 54.112 55.583 -1.470 RESID 34 (E): CB 34.125 34.125 31.823 2.302 RESID 34 (E): H 7.595 7.595 8.501 -0.906 RESID 35 (L): N 125.347 125.347 126.108 -0.761 RESID 35 (L): HA 5.102 5.102 4.845 0.257 RESID 35 (L): C 174.253 174.253 174.430 -0.177 RESID 35 (L): CA 52.102 52.102 51.701 0.401 RESID 35 (L): CB 43.977 43.977 43.520 0.457 RESID 35 (L): H 9.367 9.367 9.057 0.310 RESID 36 (P): HA 4.371 4.371 3.133 1.238 RESID 36 (P): C 176.558 176.558 175.543 1.015 RESID 36 (P): CA 63.039 63.039 62.195 0.844 RESID 36 (P): CB 31.452 31.452 31.970 -0.518 RESID 37 (F): N 126.409 126.409 121.618 4.791 RESID 37 (F): HA 4.288 4.288 4.558 -0.270 RESID 37 (F): C 173.457 173.457 174.528 -1.071 RESID 37 (F): CA 57.970 57.970 56.704 1.266 RESID 37 (F): CB 43.043 43.043 42.950 0.093 RESID 37 (F): H 8.238 8.238 7.797 0.441 RESID 38 (D): N 127.811 127.811 120.615 7.196 RESID 38 (D): HA 3.798 3.798 4.494 -0.696 RESID 38 (D): C 175.643 175.643 177.199 -1.556 RESID 38 (D): CA 56.400 56.400 56.330 0.070 RESID 38 (D): CB 39.306 39.306 41.144 -1.838 RESID 38 (D): H 8.458 8.458 8.576 -0.118 RESID 39 (N): N 121.911 121.911 117.406 4.505 RESID 39 (N): HA 4.937 4.937 4.895 0.042 RESID 39 (N): C 174.420 174.420 175.110 -0.690 RESID 39 (N): CA 53.242 53.242 54.019 -0.777 RESID 39 (N): CB 39.184 39.184 39.897 -0.713 RESID 39 (N): H 7.967 7.967 9.024 -1.057 RESID 40 (G): N 110.954 110.954 104.716 6.238 RESID 40 (G): C 172.869 172.869 171.882 0.987 RESID 40 (G): CA 45.774 45.774 45.525 0.249 RESID 40 (G): H 8.536 8.536 7.731 0.805 RESID 41 (Y): N 126.116 126.116 119.707 6.409 RESID 41 (Y): HA 5.242 5.242 5.344 -0.102 RESID 41 (Y): C 172.543 172.543 173.317 -0.774 RESID 41 (Y): CA 57.343 57.343 57.000 0.343 RESID 41 (Y): CB 44.523 44.523 43.865 0.657 RESID 41 (Y): H 8.745 8.745 7.727 1.018 RESID 42 (A): N 120.696 120.696 120.957 -0.261 RESID 42 (A): HA 5.957 5.957 5.325 0.632 RESID 42 (A): C 176.157 176.157 174.910 1.247 RESID 42 (A): CA 50.071 50.071 50.198 -0.127 RESID 42 (A): CB 24.628 24.628 23.059 1.569 RESID 42 (A): H 9.509 9.509 9.157 0.352 RESID 43 (V): N 120.797 120.797 121.782 -0.985 RESID 43 (V): HA 4.808 4.808 4.981 -0.173 RESID 43 (V): C 174.184 174.184 174.040 0.144 RESID 43 (V): CA 57.765 57.765 58.037 -0.272 RESID 43 (V): CB 35.832 35.832 35.152 0.680 RESID 43 (V): H 9.009 9.009 8.851 0.158 RESID 44 (P): HA 4.293 4.293 4.596 -0.303 RESID 44 (P): C 175.112 175.112 175.754 -0.642 RESID 44 (P): CA 62.372 62.372 62.472 -0.100 RESID 44 (P): CB 32.388 32.388 32.299 0.089 RESID 45 (L): N 117.422 117.422 124.129 -6.707 RESID 45 (L): HA 4.105 4.105 4.385 -0.280 RESID 45 (L): C 175.115 175.115 176.213 -1.098 RESID 45 (L): CA 53.075 53.075 53.460 -0.385 RESID 45 (L): CB 44.323 44.323 43.548 0.775 RESID 45 (L): H 7.239 7.239 7.925 -0.686 RESID 46 (D): N 120.030 120.030 120.347 -0.317 RESID 46 (D): HA 4.648 4.648 4.666 -0.018 RESID 46 (D): C 175.048 175.048 175.518 -0.470 RESID 46 (D): CA 53.397 53.397 53.702 -0.305 RESID 46 (D): CB 43.053 43.053 42.605 0.448 RESID 46 (D): H 7.998 7.998 8.292 -0.294 RESID 47 (N): N 120.126 120.126 119.318 0.808 RESID 47 (N): HA 4.027 4.027 4.369 -0.342 RESID 47 (N): C 172.880 172.880 174.148 -1.268 RESID 47 (N): CA 54.059 54.059 54.536 -0.477 RESID 47 (N): CB 38.245 38.245 38.209 0.036 RESID 47 (N): H 8.182 8.182 8.691 -0.509 RESID 48 (V): N 118.757 118.757 118.021 0.736 RESID 48 (V): HA 4.513 4.513 4.750 -0.237 RESID 48 (V): C 174.644 174.644 174.913 -0.269 RESID 48 (V): CA 62.134 62.134 62.285 -0.151 RESID 48 (V): CB 32.769 32.769 31.959 0.810 RESID 48 (V): H 7.875 7.875 7.711 0.164 RESID 49 (F): N 125.701 125.701 127.152 -1.451 RESID 49 (F): HA 5.141 5.141 5.582 -0.441 RESID 49 (F): C 174.588 174.588 174.434 0.154 RESID 49 (F): CA 56.307 56.307 56.194 0.113 RESID 49 (F): CB 42.885 42.885 43.712 -0.827 RESID 49 (F): H 9.091 9.091 9.208 -0.117 RESID 50 (V): N 111.497 111.497 117.611 -6.114 RESID 50 (V): HA 4.792 4.792 4.465 0.327 RESID 50 (V): C 175.105 175.105 173.747 1.358 RESID 50 (V): CA 58.748 58.748 59.955 -1.207 RESID 50 (V): CB 34.786 34.786 36.419 -1.633 RESID 50 (V): H 8.945 8.945 9.173 -0.228 RESID 51 (Y): N 118.900 118.900 127.259 -8.359 RESID 51 (Y): HA 5.153 5.153 5.134 0.019 RESID 51 (Y): C 174.963 174.963 174.325 0.638 RESID 51 (Y): CA 58.434 58.434 57.539 0.895 RESID 51 (Y): CB 40.458 40.458 38.631 1.827 RESID 51 (Y): H 9.307 9.307 8.880 0.427 RESID 52 (T): N 115.444 115.444 122.853 -7.409 RESID 52 (T): HA 4.646 4.646 4.538 0.108 RESID 52 (T): C 170.084 170.084 172.188 -2.104 RESID 52 (T): CA 59.514 59.514 59.813 -0.299 RESID 52 (T): CB 70.842 70.842 71.866 -1.024 RESID 52 (T): H 9.094 9.094 9.372 -0.278 RESID 53 (L): N 128.005 128.005 126.194 1.811 RESID 53 (L): HA 4.849 4.849 5.199 -0.350 RESID 53 (L): C 175.438 175.438 175.855 -0.417 RESID 53 (L): CA 53.344 53.344 53.402 -0.058 RESID 53 (L): CB 45.361 45.361 45.233 0.129 RESID 53 (L): H 8.769 8.769 8.534 0.235 RESID 54 (D): N 127.245 127.245 126.015 1.230 RESID 54 (D): HA 4.803 4.803 4.771 0.032 RESID 54 (D): C 176.380 176.380 176.813 -0.433 RESID 54 (D): CA 52.635 52.635 53.218 -0.583 RESID 54 (D): CB 41.425 41.425 41.774 -0.349 RESID 54 (D): H 8.862 8.862 8.760 0.102 RESID 55 (I): N 123.723 123.723 125.399 -1.676 RESID 55 (I): HA 3.550 3.550 4.029 -0.479 RESID 55 (I): C 176.745 176.745 176.519 0.226 RESID 55 (I): CA 64.418 64.418 61.281 3.137 RESID 55 (I): CB 37.910 37.910 37.112 0.798 RESID 55 (I): H 8.411 8.411 8.799 -0.388 RESID 56 (A): N 122.180 122.180 121.468 0.712 RESID 56 (A): HA 4.197 4.197 4.338 -0.141 RESID 56 (A): C 178.897 178.897 178.841 0.056 RESID 56 (A): CA 54.531 54.531 54.230 0.301 RESID 56 (A): CB 18.680 18.680 19.356 -0.676 RESID 56 (A): H 8.176 8.176 8.116 0.060 RESID 57 (S): N 109.857 109.857 112.780 -2.923 RESID 57 (S): HA 4.494 4.494 4.592 -0.098 RESID 57 (S): C 176.008 176.008 175.273 0.735 RESID 57 (S): CA 58.195 58.195 58.357 -0.162 RESID 57 (S): CB 65.489 65.489 64.539 0.950 RESID 57 (S): H 7.524 7.524 8.268 -0.744 RESID 58 (G): N 113.073 113.073 110.434 2.639 RESID 58 (G): C 173.226 173.226 173.867 -0.641 RESID 58 (G): CA 45.959 45.959 45.469 0.490 RESID 58 (G): H 8.529 8.529 8.109 0.420 RESID 59 (E): N 119.049 119.049 119.144 -0.095 RESID 59 (E): HA 4.358 4.358 4.541 -0.183 RESID 59 (E): C 175.149 175.149 175.644 -0.495 RESID 59 (E): CA 56.564 56.564 54.943 1.621 RESID 59 (E): CB 32.141 32.141 32.146 -0.005 RESID 59 (E): H 7.716 7.716 7.729 -0.013 RESID 60 (I): N 123.022 123.022 122.944 0.078 RESID 60 (I): HA 5.020 5.020 4.598 0.422 RESID 60 (I): C 175.430 175.430 176.048 -0.618 RESID 60 (I): CA 59.819 59.819 61.460 -1.641 RESID 60 (I): CB 38.821 38.821 38.645 0.176 RESID 60 (I): H 8.270 8.270 8.565 -0.295 RESID 61 (K): N 123.337 123.337 126.482 -3.145 RESID 61 (K): HA 4.784 4.784 4.846 -0.062 RESID 61 (K): C 173.959 173.959 174.104 -0.145 RESID 61 (K): CA 54.059 54.059 54.726 -0.667 RESID 61 (K): CB 35.950 35.950 35.653 0.297 RESID 61 (K): H 8.608 8.608 8.978 -0.370 RESID 62 (K): N 120.975 120.975 121.644 -0.669 RESID 62 (K): HA 5.009 5.009 5.153 -0.144 RESID 62 (K): C 176.663 176.663 176.187 0.476 RESID 62 (K): CA 55.296 55.296 55.465 -0.169 RESID 62 (K): CB 34.274 34.274 34.366 -0.092 RESID 62 (K): H 8.377 8.377 8.577 -0.200 RESID 63 (T): N 119.210 119.210 118.571 0.639 RESID 63 (T): HA 4.789 4.789 4.852 -0.063 RESID 63 (T): C 171.618 171.618 172.505 -0.887 RESID 63 (T): CA 60.560 60.560 60.505 0.055 RESID 63 (T): CB 70.354 70.354 71.235 -0.881 RESID 63 (T): H 9.161 9.161 9.207 -0.046 RESID 64 (R): N 123.382 123.382 120.968 2.414 RESID 64 (R): HA 4.334 4.334 4.593 -0.259 RESID 64 (R): C 176.315 176.315 174.767 1.548 RESID 64 (R): CA 56.264 56.264 54.493 1.771 RESID 64 (R): CB 31.797 31.797 31.179 0.618 RESID 64 (R): H 7.681 7.681 8.317 -0.636 RESID 65 (A): N 123.625 123.625 123.903 -0.278 RESID 65 (A): HA 4.729 4.729 4.798 -0.069 RESID 65 (A): C 176.171 176.171 176.179 -0.008 RESID 65 (A): CA 50.258 50.258 49.937 0.321 RESID 65 (A): CB 20.725 20.725 21.276 -0.550 RESID 65 (A): H 7.712 7.712 7.974 -0.262 RESID 66 (S): N 114.972 114.972 118.309 -3.337 RESID 66 (S): HA 4.431 4.431 4.321 0.110 RESID 66 (S): C 174.716 174.716 174.192 0.524 RESID 66 (S): CA 59.415 59.415 59.165 0.250 RESID 66 (S): CB 64.509 64.509 64.456 0.053 RESID 66 (S): H 8.722 8.722 8.236 0.486 RESID 67 (Y): N 114.592 114.592 114.288 0.304 RESID 67 (Y): HA 5.009 5.009 5.171 -0.162 RESID 67 (Y): C 172.925 172.925 173.629 -0.704 RESID 67 (Y): CA 56.689 56.689 56.057 0.632 RESID 67 (Y): CB 41.056 41.056 40.106 0.950 RESID 67 (Y): H 6.904 6.904 6.906 -0.002 RESID 68 (I): N 118.500 118.500 118.028 0.472 RESID 68 (I): HA 5.028 5.028 4.682 0.346 RESID 68 (I): C 173.774 173.774 174.994 -1.220 RESID 68 (I): CA 59.757 59.757 60.056 -0.299 RESID 68 (I): CB 40.456 40.456 39.641 0.815 RESID 68 (I): H 8.740 8.740 8.825 -0.085 RESID 69 (Y): N 128.743 128.743 126.200 2.543 RESID 69 (Y): HA 5.947 5.947 5.468 0.479 RESID 69 (Y): C 173.785 173.785 173.251 0.534 RESID 69 (Y): CA 55.555 55.555 56.733 -1.178 RESID 69 (Y): CB 43.769 43.769 43.492 0.277 RESID 69 (Y): H 9.214 9.214 9.360 -0.146 RESID 70 (R): N 122.730 122.730 122.689 0.041 RESID 70 (R): HA 5.215 5.215 5.760 -0.545 RESID 70 (R): C 172.672 172.672 174.377 -1.705 RESID 70 (R): CA 53.893 53.893 53.830 0.063 RESID 70 (R): CB 34.568 34.568 34.607 -0.039 RESID 70 (R): H 8.670 8.670 8.784 -0.114 RESID 71 (E): N 115.712 115.712 118.235 -2.523 RESID 71 (E): HA 4.787 4.787 5.028 -0.241 RESID 71 (E): C 173.914 173.914 174.539 -0.625 RESID 71 (E): CA 54.946 54.946 55.444 -0.498 RESID 71 (E): CB 33.208 33.208 34.034 -0.826 RESID 71 (E): H 8.130 8.130 8.933 -0.803 RESID 72 (K): N 125.480 125.480 122.082 3.398 RESID 72 (K): HA 4.271 4.271 4.931 -0.660 RESID 72 (K): C 176.524 176.524 175.962 0.562 RESID 72 (K): CA 56.247 56.247 55.058 1.189 RESID 72 (K): CB 32.695 32.695 33.848 -1.153 RESID 72 (K): H 8.631 8.631 8.732 -0.101 RESID 73 (V): N 118.481 118.481 119.695 -1.214 RESID 73 (V): HA 4.605 4.605 4.573 0.032 RESID 73 (V): C 174.990 174.990 175.306 -0.316 RESID 73 (V): CA 59.921 59.921 59.951 -0.030 RESID 73 (V): CB 36.292 36.292 35.388 0.904 RESID 73 (V): H 8.097 8.097 8.700 -0.603 RESID 74 (E): N 120.820 120.820 123.316 -2.496 RESID 74 (E): HA 4.208 4.208 4.276 -0.068 RESID 74 (E): C 177.494 177.494 175.976 1.518 RESID 74 (E): CA 59.862 59.862 57.917 1.945 RESID 74 (E): CB 31.060 31.060 30.143 0.917 RESID 74 (E): H 8.321 8.321 8.813 -0.492 RESID 75 (K): N 117.911 117.911 119.409 -1.498 RESID 75 (K): HA 5.233 5.233 5.196 0.037 RESID 75 (K): C 175.100 175.100 175.159 -0.059 RESID 75 (K): CA 55.133 55.133 54.907 0.226 RESID 75 (K): CB 36.248 36.248 34.999 1.249 RESID 75 (K): H 7.897 7.897 7.511 0.386 RESID 76 (L): N 116.247 116.247 124.209 -7.962 RESID 76 (L): HA 4.502 4.502 4.675 -0.173 RESID 76 (L): C 174.565 174.565 174.284 0.281 RESID 76 (L): CA 52.510 52.510 53.842 -1.332 RESID 76 (L): CB 45.587 45.587 47.389 -1.802 RESID 76 (L): H 8.211 8.211 8.670 -0.459 RESID 77 (I): N 119.377 119.377 121.698 -2.321 RESID 77 (I): HA 4.515 4.515 4.813 -0.298 RESID 77 (I): C 174.611 174.611 174.377 0.234 RESID 77 (I): CA 59.306 59.306 60.071 -0.765 RESID 77 (I): CB 37.990 37.990 40.003 -2.013 RESID 77 (I): H 9.119 9.119 8.993 0.126 RESID 78 (E): N 126.373 126.373 128.230 -1.857 RESID 78 (E): HA 4.984 4.984 5.179 -0.195 RESID 78 (E): C 175.253 175.253 175.303 -0.050 RESID 78 (E): CA 54.562 54.562 54.803 -0.241 RESID 78 (E): CB 32.412 32.412 32.258 0.154 RESID 78 (E): H 9.290 9.290 8.801 0.489 RESID 79 (I): N 131.308 131.308 127.420 3.888 RESID 79 (I): HA 4.494 4.494 4.748 -0.254 RESID 79 (I): C 174.702 174.702 174.523 0.179 RESID 79 (I): CA 60.736 60.736 60.108 0.627 RESID 79 (I): CB 39.745 39.745 40.420 -0.675 RESID 79 (I): H 9.425 9.425 9.058 0.367 RESID 80 (K): N 127.244 127.244 126.262 0.982 RESID 80 (K): HA 4.706 4.706 5.198 -0.492 RESID 80 (K): C 175.915 175.915 175.411 0.504 RESID 80 (K): CA 55.745 55.745 54.575 1.170 RESID 80 (K): CB 33.514 33.514 35.593 -2.079 RESID 80 (K): H 8.694 8.694 8.879 -0.185 RESID 81 (L): N 122.828 122.828 123.195 -0.367 RESID 81 (L): HA 5.339 5.339 4.897 0.442 RESID 81 (L): C 180.194 180.194 177.506 2.688 RESID 81 (L): CA 53.341 53.341 53.046 0.295 RESID 81 (L): CB 43.783 43.783 44.593 -0.810 RESID 81 (L): H 8.525 8.525 9.019 -0.494 RESID 82 (S): N 120.136 120.136 118.102 2.034 RESID 82 (S): HA 4.136 4.136 4.292 -0.156 RESID 82 (S): C 174.725 174.725 175.933 -1.208 RESID 82 (S): CA 61.236 61.236 61.129 0.107 RESID 82 (S): CB 62.671 62.671 63.475 -0.804 RESID 82 (S): H 9.685 9.685 8.824 0.861 RESID 83 (S): N 113.367 113.367 115.703 -2.336 RESID 83 (S): HA 4.285 4.285 4.473 -0.188 RESID 83 (S): C 175.532 175.532 174.500 1.032 RESID 83 (S): CA 57.503 57.503 58.784 -1.281 RESID 83 (S): CB 63.300 63.300 63.727 -0.427 RESID 83 (S): H 7.569 7.569 8.146 -0.577 RESID 84 (G): N 109.143 109.143 109.215 -0.072 RESID 84 (G): C 173.852 173.852 173.283 0.569 RESID 84 (G): CA 44.914 44.914 45.367 -0.453 RESID 84 (G): H 8.071 8.071 7.928 0.143 RESID 85 (Y): N 119.419 119.419 119.733 -0.314 RESID 85 (Y): HA 4.666 4.666 4.859 -0.193 RESID 85 (Y): C 173.825 173.825 173.104 0.721 RESID 85 (Y): CA 57.055 57.055 56.401 0.654 RESID 85 (Y): CB 39.769 39.769 41.783 -2.014 RESID 85 (Y): H 6.740 6.740 7.446 -0.706 RESID 86 (S): N 115.074 115.074 118.114 -3.040 RESID 86 (S): HA 5.298 5.298 5.384 -0.086 RESID 86 (S): C 172.621 172.621 172.555 0.066 RESID 86 (S): CA 56.852 56.852 56.606 0.246 RESID 86 (S): CB 65.893 65.893 65.906 -0.013 RESID 86 (S): H 8.166 8.166 7.679 0.487 RESID 87 (L): N 124.037 124.037 123.183 0.854 RESID 87 (L): HA 4.546 4.546 4.731 -0.185 RESID 87 (L): C 172.624 172.624 175.135 -2.511 RESID 87 (L): CA 54.054 54.054 54.076 -0.022 RESID 87 (L): CB 45.297 45.297 46.235 -0.938 RESID 87 (L): H 8.874 8.874 9.011 -0.137 RESID 88 (K): N 126.211 126.211 126.427 -0.216 RESID 88 (K): HA 5.377 5.377 5.184 0.193 RESID 88 (K): C 175.184 175.184 175.360 -0.176 RESID 88 (K): CA 55.626 55.626 55.403 0.223 RESID 88 (K): CB 33.740 33.740 33.459 0.281 RESID 88 (K): H 8.681 8.681 8.600 0.081 RESID 89 (V): N 113.995 113.995 120.525 -6.530 RESID 89 (V): HA 5.316 5.316 5.092 0.224 RESID 89 (V): C 174.931 174.931 175.033 -0.102 RESID 89 (V): CA 57.727 57.727 59.068 -1.341 RESID 89 (V): CB 37.167 37.167 35.715 1.452 RESID 89 (V): H 8.614 8.614 8.928 -0.314 RESID 90 (T): N 110.896 110.896 113.440 -2.544 RESID 90 (T): HA 4.356 4.356 4.659 -0.303 RESID 90 (T): C 173.950 173.950 175.249 -1.299 RESID 90 (T): CA 60.794 60.794 60.375 0.419 RESID 90 (T): CB 67.685 67.685 68.004 -0.319 RESID 90 (T): H 8.329 8.329 8.217 0.112 RESID 91 (P): HA 4.148 4.148 4.276 -0.128 RESID 91 (P): C 176.265 176.265 178.384 -2.119 RESID 91 (P): CA 66.409 66.409 65.317 1.092 RESID 91 (P): CB 32.068 32.068 31.412 0.656 RESID 92 (S): N 106.310 106.310 112.415 -6.105 RESID 92 (S): HA 4.469 4.469 4.330 0.139 RESID 92 (S): C 173.883 173.883 174.852 -0.969 RESID 92 (S): CA 57.301 57.301 58.770 -1.470 RESID 92 (S): CB 63.470 63.470 62.802 0.668 RESID 92 (S): H 7.636 7.636 8.288 -0.652 RESID 93 (H): N 127.779 127.779 123.271 4.508 RESID 93 (H): HA 4.383 4.383 4.829 -0.446 RESID 93 (H): C 173.836 173.836 173.165 0.671 RESID 93 (H): CA 55.722 55.722 54.890 0.832 RESID 93 (H): CB 33.069 33.069 31.485 1.583 RESID 93 (H): H 8.035 8.035 7.718 0.317 RESID 94 (P): HA 4.266 4.266 4.437 -0.171 RESID 94 (P): C 175.370 175.370 175.348 0.022 RESID 94 (P): CA 62.587 62.587 62.933 -0.346 RESID 94 (P): CB 32.600 32.600 32.275 0.325 RESID 95 (V): N 127.151 127.151 120.596 6.555 RESID 95 (V): HA 4.364 4.364 4.523 -0.159 RESID 95 (V): C 174.196 174.196 175.325 -1.129 RESID 95 (V): CA 61.493 61.493 60.704 0.789 RESID 95 (V): CB 34.238 34.238 35.696 -1.458 RESID 95 (V): H 9.618 9.618 8.892 0.726 RESID 96 (L): N 130.214 130.214 127.272 2.942 RESID 96 (L): HA 3.929 3.929 3.953 -0.024 RESID 96 (L): C 174.013 174.013 174.963 -0.950 RESID 96 (L): CA 54.977 54.977 53.950 1.027 RESID 96 (L): CB 40.168 40.168 41.259 -1.091 RESID 96 (L): H 8.563 8.563 8.410 0.153 RESID 97 (L): N 128.193 128.193 126.741 1.452 RESID 97 (L): HA 5.549 5.549 5.210 0.339 RESID 97 (L): C 176.507 176.507 175.252 1.255 RESID 97 (L): CA 52.530 52.530 53.612 -1.082 RESID 97 (L): CB 45.894 45.894 45.060 0.834 RESID 97 (L): H 8.817 8.817 8.900 -0.083 RESID 98 (F): N 118.850 118.850 121.222 -2.372 RESID 98 (F): HA 4.825 4.825 5.104 -0.279 RESID 98 (F): C 175.879 175.879 174.225 1.654 RESID 98 (F): CA 56.573 56.573 56.610 -0.037 RESID 98 (F): CB 39.816 39.816 42.440 -2.624 RESID 98 (F): H 8.029 8.029 8.363 -0.334 RESID 99 (R): N 131.780 131.780 126.523 5.257 RESID 99 (R): HA 4.349 4.349 4.275 0.074 RESID 99 (R): C 173.886 173.886 174.112 -0.226 RESID 99 (R): CA 55.670 55.670 56.179 -0.509 RESID 99 (R): CB 31.427 31.427 31.772 -0.345 RESID 99 (R): H 8.293 8.293 7.548 0.745 RESID 100 (D): N 122.005 122.005 116.801 5.204 RESID 100 (D): HA 4.140 4.140 4.342 -0.202 RESID 100 (D): C 174.790 174.790 174.615 0.175 RESID 100 (D): CA 54.491 54.491 55.190 -0.699 RESID 100 (D): CB 39.085 39.085 40.833 -1.748 RESID 100 (D): H 8.079 8.079 8.237 -0.158 RESID 101 (G): N 104.639 104.639 103.283 1.356 RESID 101 (G): C 172.482 172.482 172.111 0.371 RESID 101 (G): CA 43.322 43.322 43.860 -0.538 RESID 101 (G): H 5.574 5.574 6.579 -1.005 RESID 102 (L): N 120.747 120.747 121.780 -1.033 RESID 102 (L): HA 4.612 4.612 4.292 0.320 RESID 102 (L): C 177.127 177.127 176.498 0.629 RESID 102 (L): CA 55.166 55.166 55.378 -0.212 RESID 102 (L): CB 41.706 41.706 41.121 0.585 RESID 102 (L): H 8.180 8.180 8.621 -0.441 RESID 103 (Q): N 122.509 122.509 121.807 0.702 RESID 103 (Q): HA 4.365 4.365 4.662 -0.297 RESID 103 (Q): C 173.389 173.389 173.834 -0.445 RESID 103 (Q): CA 54.601 54.601 53.655 0.946 RESID 103 (Q): CB 33.163 33.163 31.815 1.348 RESID 103 (Q): H 8.769 8.769 8.430 0.339 RESID 104 (W): N 123.852 123.852 123.959 -0.107 RESID 104 (W): HA 5.022 5.022 5.311 -0.289 RESID 104 (W): C 176.621 176.621 176.418 0.203 RESID 104 (W): CA 55.603 55.603 56.477 -0.874 RESID 104 (W): CB 29.791 29.791 30.628 -0.837 RESID 104 (W): H 8.424 8.424 8.587 -0.163 RESID 105 (V): N 128.055 128.055 124.110 3.945 RESID 105 (V): HA 4.619 4.619 4.618 0.001 RESID 105 (V): C 173.117 173.117 174.227 -1.110 RESID 105 (V): CA 59.144 59.144 58.581 0.563 RESID 105 (V): CB 36.577 36.577 35.437 1.140 RESID 105 (V): H 9.514 9.514 9.089 0.425 RESID 106 (P): HA 4.073 4.073 4.616 -0.543 RESID 106 (P): C 177.975 177.975 177.776 0.199 RESID 106 (P): CA 63.186 63.186 62.565 0.622 RESID 106 (P): CB 32.288 32.288 32.111 0.177 RESID 107 (A): N 126.217 126.217 127.652 -1.435 RESID 107 (A): HA 3.912 3.912 3.996 -0.084 RESID 107 (A): C 178.663 178.663 178.989 -0.326 RESID 107 (A): CA 55.744 55.744 54.763 0.981 RESID 107 (A): CB 19.902 19.902 18.585 1.317 RESID 107 (A): H 8.580 8.580 8.544 0.036 RESID 108 (A): N 114.533 114.533 119.442 -4.909 RESID 108 (A): HA 3.943 3.943 4.113 -0.170 RESID 108 (A): C 178.282 178.282 178.840 -0.558 RESID 108 (A): CA 54.047 54.047 54.122 -0.075 RESID 108 (A): CB 19.190 19.190 19.024 0.166 RESID 108 (A): H 8.445 8.445 7.866 0.579 RESID 109 (E): N 115.391 115.391 115.581 -0.190 RESID 109 (E): HA 4.238 4.238 4.547 -0.309 RESID 109 (E): C 176.332 176.332 176.127 0.205 RESID 109 (E): CA 55.541 55.541 55.845 -0.304 RESID 109 (E): CB 30.400 30.400 30.682 -0.282 RESID 109 (E): H 8.442 8.442 8.149 0.293 RESID 110 (V): N 123.841 123.841 120.558 3.283 RESID 110 (V): HA 3.702 3.702 4.198 -0.496 RESID 110 (V): C 174.370 174.370 175.906 -1.536 RESID 110 (V): CA 63.731 63.731 63.063 0.668 RESID 110 (V): CB 31.337 31.337 31.941 -0.604 RESID 110 (V): H 7.415 7.415 7.363 0.052 RESID 111 (K): N 127.429 127.429 124.297 3.132 RESID 111 (K): HA 4.859 4.859 4.825 0.034 RESID 111 (K): C 173.545 173.545 173.804 -0.259 RESID 111 (K): CA 52.966 52.966 52.719 0.247 RESID 111 (K): CB 33.950 33.950 32.940 1.010 RESID 111 (K): H 9.357 9.357 9.309 0.048 RESID 112 (P): HA 3.947 3.947 4.297 -0.350 RESID 112 (P): C 177.352 177.352 177.169 0.183 RESID 112 (P): CA 63.794 63.794 64.017 -0.223 RESID 112 (P): CB 30.987 30.987 30.966 0.021 RESID 113 (G): N 114.201 114.201 113.131 1.070 RESID 113 (G): C 175.631 175.631 174.458 1.173 RESID 113 (G): CA 45.040 45.040 44.822 0.218 RESID 113 (G): H 8.959 8.959 8.473 0.486 RESID 114 (D): N 120.196 120.196 121.888 -1.692 RESID 114 (D): HA 4.793 4.793 4.575 0.218 RESID 114 (D): C 174.294 174.294 175.306 -1.012 RESID 114 (D): CA 55.690 55.690 55.300 0.390 RESID 114 (D): CB 42.859 42.859 41.875 0.984 RESID 114 (D): H 7.969 7.969 7.658 0.311 RESID 115 (V): N 118.255 118.255 121.317 -3.062 RESID 115 (V): HA 4.633 4.633 4.702 -0.069 RESID 115 (V): C 174.847 174.847 175.961 -1.114 RESID 115 (V): CA 61.329 61.329 62.481 -1.153 RESID 115 (V): CB 34.050 34.050 32.328 1.722 RESID 115 (V): H 9.226 9.226 8.708 0.518 RESID 116 (V): N 126.711 126.711 127.618 -0.907 RESID 116 (V): HA 4.610 4.610 4.685 -0.075 RESID 116 (V): C 175.688 175.688 175.639 0.049 RESID 116 (V): CA 60.962 60.962 60.548 0.414 RESID 116 (V): CB 33.333 33.333 33.372 -0.039 RESID 116 (V): H 8.953 8.953 9.188 -0.235 RESID 117 (V): N 127.277 127.277 125.075 2.202 RESID 117 (V): HA 4.421 4.421 4.299 0.122 RESID 117 (V): C 175.254 175.254 175.576 -0.322 RESID 117 (V): CA 62.522 62.522 61.703 0.819 RESID 117 (V): CB 32.997 32.997 31.930 1.067 RESID 117 (V): H 8.095 8.095 8.503 -0.408 RESID 118 (G): N 114.178 114.178 113.174 1.004 RESID 118 (G): C 172.131 172.131 171.794 0.337 RESID 118 (G): CA 43.859 43.859 45.722 -1.863 RESID 118 (G): H 8.672 8.672 8.549 0.123 RESID 119 (V): N 115.050 115.050 119.281 -4.231 RESID 119 (V): HA 4.710 4.710 4.497 0.213 RESID 119 (V): C 176.094 176.094 174.346 1.748 RESID 119 (V): CA 59.556 59.556 59.034 0.522 RESID 119 (V): CB 33.825 33.825 35.670 -1.845 RESID 119 (V): H 8.878 8.878 8.382 0.496 RESID 120 (R): N 122.088 122.088 123.840 -1.752 RESID 120 (R): HA 4.083 4.083 4.260 -0.177 RESID 120 (R): CA 57.109 57.109 57.003 0.106 RESID 120 (R): CB 30.333 30.333 29.512 0.821 RESID 120 (R): H 8.074 8.074 8.768 -0.694 RESID 122 (E): HA 3.847 3.847 4.171 -0.324 RESID 122 (E): C 177.588 177.588 177.871 -0.283 RESID 122 (E): CA 58.484 58.484 58.209 0.275 RESID 122 (E): CB 29.328 29.328 29.259 0.069 RESID 123 (V): N 117.684 117.684 120.502 -2.818 RESID 123 (V): HA 3.552 3.552 3.849 -0.297 RESID 123 (V): C 176.621 176.621 178.100 -1.479 RESID 123 (V): CA 64.512 64.512 65.374 -0.862 RESID 123 (V): CB 31.373 31.373 32.052 -0.679 RESID 123 (V): H 7.478 7.478 7.316 0.162 RESID 124 (L): HA 3.541 3.541 4.072 -0.531 RESID 124 (L): CA 56.172 56.172 56.738 -0.566 RESID 124 (L): CB 41.018 41.018 41.952 -0.934 RESID 125 (R): N 115.731 115.731 117.315 -1.584 RESID 125 (R): HA 4.079 4.079 4.326 -0.247 RESID 125 (R): CA 56.395 56.395 55.903 0.492 RESID 125 (R): CB 30.616 30.616 29.508 1.108 RESID 125 (R): H 7.309 7.309 7.666 -0.357 RESID 128 (I): HA 4.259 4.259 3.857 0.402 RESID 128 (I): C 175.364 175.364 175.010 0.354 RESID 128 (I): CA 60.258 60.258 61.507 -1.249 RESID 128 (I): CB 39.468 39.468 37.464 2.005 RESID 129 (I): N 124.348 124.348 126.104 -1.756 RESID 129 (I): HA 4.134 4.134 4.201 -0.067 RESID 129 (I): C 175.405 175.405 176.299 -0.894 RESID 129 (I): CA 61.037 61.037 60.745 0.292 RESID 129 (I): CB 38.665 38.665 38.259 0.406 RESID 129 (I): H 8.144 8.144 8.147 -0.003 RESID 130 (S): N 119.415 119.415 121.560 -2.145 RESID 130 (S): HA 4.556 4.556 4.507 0.049 RESID 130 (S): C 173.783 173.783 173.992 -0.209 RESID 130 (S): CA 57.557 57.557 57.972 -0.415 RESID 130 (S): CB 64.702 64.702 63.441 1.261 RESID 130 (S): H 8.042 8.042 8.483 -0.441 RESID 131 (K): N 122.113 122.113 126.486 -4.373 RESID 131 (K): HA 4.251 4.251 4.363 -0.112 RESID 131 (K): CA 57.112 57.112 56.412 0.700 RESID 131 (K): CB 33.030 33.030 32.641 0.389 RESID 131 (K): H 8.188 8.188 8.460 -0.272 RESID 132 (G): N 110.137 110.137 110.914 -0.777 RESID 132 (G): C 173.028 173.028 173.994 -0.966 RESID 132 (G): CA 45.721 45.721 45.108 0.613 RESID 132 (G): H 8.434 8.434 8.746 -0.312 RESID 133 (E): N 121.480 121.480 119.703 1.777 RESID 133 (E): HA 4.260 4.260 4.641 -0.381 RESID 133 (E): C 175.341 175.341 175.039 0.302 RESID 133 (E): CA 55.948 55.948 55.516 0.432 RESID 133 (E): CB 30.426 30.426 31.743 -1.317 RESID 133 (E): H 7.586 7.586 8.209 -0.623 RESID 134 (L): HA 4.506 4.506 4.827 -0.321 RESID 134 (L): C 175.688 175.688 175.681 0.007 RESID 134 (L): CA 54.483 54.483 53.535 0.948 RESID 134 (L): CB 42.588 42.588 44.910 -2.322 RESID 135 (E): N 122.400 122.400 118.931 3.469 RESID 135 (E): HA 4.086 4.086 4.528 -0.442 RESID 135 (E): C 173.258 173.258 174.492 -1.234 RESID 135 (E): CA 54.246 54.246 54.951 -0.705 RESID 135 (E): CB 33.148 33.148 33.839 -0.691 RESID 135 (E): H 8.459 8.459 8.493 -0.034 RESID 136 (F): N 123.681 123.681 117.295 6.386 RESID 136 (F): HA 4.888 4.888 5.529 -0.641 RESID 136 (F): C 175.369 175.369 174.077 1.292 RESID 136 (F): CA 55.810 55.810 55.829 -0.019 RESID 136 (F): CB 39.621 39.621 41.953 -2.332 RESID 136 (F): H 8.176 8.176 7.785 0.391 RESID 137 (H): N 124.198 124.198 119.900 4.298 RESID 137 (H): HA 4.656 4.656 4.951 -0.295 RESID 137 (H): C 174.401 174.401 173.815 0.586 RESID 137 (H): CA 54.621 54.621 54.886 -0.265 RESID 137 (H): CB 34.658 34.658 34.404 0.254 RESID 137 (H): H 9.385 9.385 9.072 0.313 RESID 138 (E): N 125.695 125.695 126.210 -0.515 RESID 138 (E): HA 4.596 4.596 4.924 -0.328 RESID 138 (E): C 176.395 176.395 175.678 0.717 RESID 138 (E): CA 56.986 56.986 55.525 1.462 RESID 138 (E): CB 31.092 31.092 31.135 -0.043 RESID 138 (E): H 8.687 8.687 9.024 -0.337 RESID 139 (V): N 125.638 125.638 126.829 -1.191 RESID 139 (V): HA 4.041 4.041 4.135 -0.094 RESID 139 (V): C 176.776 176.776 176.028 0.748 RESID 139 (V): CA 63.541 63.541 63.439 0.102 RESID 139 (V): CB 31.861 31.861 31.014 0.847 RESID 139 (V): H 9.167 9.167 8.544 0.623 RESID 140 (S): N 127.375 127.375 123.988 3.387 RESID 140 (S): HA 4.505 4.505 4.382 0.123 RESID 140 (S): C 174.469 174.469 174.606 -0.137 RESID 140 (S): CA 59.725 59.725 60.079 -0.354 RESID 140 (S): CB 64.262 64.262 63.912 0.350 RESID 140 (S): H 9.574 9.574 8.940 0.634 RESID 141 (S): N 112.596 112.596 112.697 -0.101 RESID 141 (S): HA 4.499 4.499 4.705 -0.206 RESID 141 (S): C 171.496 171.496 171.988 -0.492 RESID 141 (S): CA 58.020 58.020 58.060 -0.041 RESID 141 (S): CB 64.809 64.809 64.850 -0.041 RESID 141 (S): H 7.633 7.633 7.520 0.113 RESID 142 (V): N 120.003 120.003 117.799 2.204 RESID 142 (V): HA 5.085 5.085 5.368 -0.283 RESID 142 (V): C 174.988 174.988 174.413 0.575 RESID 142 (V): CA 61.126 61.126 60.073 1.053 RESID 142 (V): CB 35.465 35.465 35.986 -0.521 RESID 142 (V): H 8.332 8.332 8.359 -0.027 RESID 143 (R): N 122.539 122.539 122.075 0.464 RESID 143 (R): HA 4.728 4.728 4.755 -0.027 RESID 143 (R): C 173.524 173.524 174.089 -0.565 RESID 143 (R): CA 54.768 54.768 54.663 0.105 RESID 143 (R): CB 33.835 33.835 33.983 -0.148 RESID 143 (R): H 8.437 8.437 8.916 -0.479 RESID 144 (I): N 122.940 122.940 122.194 0.746 RESID 144 (I): HA 4.741 4.741 4.776 -0.035 RESID 144 (I): C 176.564 176.564 176.177 0.387 RESID 144 (I): CA 60.667 60.667 60.944 -0.277 RESID 144 (I): CB 38.329 38.329 38.899 -0.570 RESID 144 (I): H 8.398 8.398 8.441 -0.043 RESID 145 (I): N 122.362 122.362 123.455 -1.093 RESID 145 (I): HA 4.671 4.671 4.671 0.000 RESID 145 (I): C 175.094 175.094 174.328 0.766 RESID 145 (I): CA 59.016 59.016 59.242 -0.226 RESID 145 (I): CB 41.387 41.387 41.830 -0.443 RESID 145 (I): H 9.176 9.176 8.948 0.228 RESID 146 (D): N 122.990 122.990 124.981 -1.991 RESID 146 (D): HA 4.560 4.560 5.027 -0.467 RESID 146 (D): C 175.190 175.190 175.465 -0.275 RESID 146 (D): CA 55.437 55.437 53.387 2.050 RESID 146 (D): CB 41.088 41.088 40.943 0.145 RESID 146 (D): H 8.390 8.390 8.512 -0.122 RESID 147 (Y): N 125.108 125.108 126.392 -1.284 RESID 147 (Y): HA 4.520 4.520 4.484 0.036 RESID 147 (Y): C 174.060 174.060 175.849 -1.789 RESID 147 (Y): CA 59.911 59.911 59.235 0.676 RESID 147 (Y): CB 42.677 42.677 39.307 3.370 RESID 147 (Y): H 8.396 8.396 8.072 0.324 RESID 148 (N): N 118.814 118.814 118.458 0.356 RESID 148 (N): HA 4.491 4.491 4.390 0.101 RESID 148 (N): C 173.649 173.649 173.580 0.069 RESID 148 (N): CA 53.953 53.953 54.512 -0.559 RESID 148 (N): CB 37.436 37.436 37.109 0.327 RESID 148 (N): H 8.863 8.863 8.167 0.696 RESID 149 (N): N 116.893 116.893 116.178 0.715 RESID 149 (N): HA 4.122 4.122 4.663 -0.541 RESID 149 (N): C 173.934 173.934 173.485 0.449 RESID 149 (N): CA 51.636 51.636 51.744 -0.108 RESID 149 (N): CB 40.339 40.339 41.310 -0.971 RESID 149 (N): H 7.585 7.585 8.159 -0.574 RESID 150 (W): N 120.709 120.709 119.585 1.124 RESID 150 (W): HA 4.678 4.678 4.884 -0.206 RESID 150 (W): C 177.334 177.334 176.136 1.198 RESID 150 (W): CA 57.233 57.233 57.658 -0.425 RESID 150 (W): CB 31.258 31.258 29.974 1.284 RESID 150 (W): H 9.263 9.263 8.026 1.237 RESID 151 (V): N 123.128 123.128 114.598 8.530 RESID 151 (V): HA 4.979 4.979 4.569 0.410 RESID 151 (V): C 174.470 174.470 174.268 0.202 RESID 151 (V): CA 59.841 59.841 59.977 -0.136 RESID 151 (V): CB 33.993 33.993 34.114 -0.121 RESID 151 (V): H 9.823 9.823 9.089 0.734 RESID 152 (Y): N 116.381 116.381 120.633 -4.252 RESID 152 (Y): HA 5.641 5.641 5.662 -0.021 RESID 152 (Y): C 175.174 175.174 174.780 0.394 RESID 152 (Y): CA 56.937 56.937 55.734 1.203 RESID 152 (Y): CB 46.572 46.572 42.112 4.460 RESID 152 (Y): H 8.845 8.845 8.878 -0.033 RESID 153 (D): N 115.132 115.132 118.643 -3.511 RESID 153 (D): HA 4.942 4.942 4.397 0.545 RESID 153 (D): CA 53.483 53.483 52.691 0.792 RESID 153 (D): CB 45.493 45.493 45.302 0.191 RESID 153 (D): H 9.159 9.159 9.181 -0.022 RESID 154 (L): N 125.403 125.403 123.235 2.168 RESID 154 (L): HA 4.769 4.769 4.835 -0.066 RESID 154 (L): C 174.350 174.350 174.539 -0.189 RESID 154 (L): CA 53.766 53.766 54.185 -0.419 RESID 154 (L): CB 44.007 44.007 45.614 -1.607 RESID 154 (L): H 7.726 7.726 8.862 -1.136 RESID 155 (V): N 123.814 123.814 124.133 -0.319 RESID 155 (V): HA 3.325 3.325 4.440 -1.115 RESID 155 (V): C 171.326 171.326 174.340 -3.014 RESID 155 (V): CA 65.594 65.594 60.993 4.601 RESID 155 (V): CB 31.323 31.323 33.741 -2.418 RESID 155 (V): H 7.987 7.987 8.494 -0.507 RESID 156 (I): N 129.817 129.817 125.289 4.528 RESID 156 (I): HA 4.590 4.590 4.598 -0.008 RESID 156 (I): CA 56.221 56.221 57.533 -1.312 RESID 156 (I): CB 37.152 37.152 38.376 -1.224 RESID 156 (I): H 8.405 8.405 8.383 0.022 RESID 157 (P): HA 3.960 3.960 4.380 -0.420 RESID 157 (P): C 177.753 177.753 177.336 0.417 RESID 157 (P): CA 64.867 64.867 64.751 0.116 RESID 157 (P): CB 32.242 32.242 31.632 0.610 RESID 158 (E): N 114.041 114.041 118.065 -4.024 RESID 158 (E): HA 3.798 3.798 4.143 -0.345 RESID 158 (E): C 177.331 177.331 177.285 0.046 RESID 158 (E): CA 60.352 60.352 58.139 2.213 RESID 158 (E): CB 29.790 29.790 29.553 0.237 RESID 158 (E): H 8.514 8.514 8.678 -0.164 RESID 159 (T): HA 4.293 4.293 4.351 -0.058 RESID 159 (T): CA 61.164 61.164 61.654 -0.490 RESID 159 (T): CB 69.357 69.357 70.902 -1.545 RESID 160 (H): HA 4.558 4.558 4.069 0.489 RESID 160 (H): CA 56.471 56.471 57.931 -1.460 RESID 160 (H): CB 26.949 26.949 26.747 0.202 RESID 161 (N): N 112.009 112.009 112.979 -0.970 RESID 161 (N): HA 5.495 5.495 5.463 0.032 RESID 161 (N): C 172.784 172.784 172.819 -0.035 RESID 161 (N): CA 53.627 53.627 52.481 1.146 RESID 161 (N): CB 43.014 43.014 42.799 0.215 RESID 161 (N): H 7.409 7.409 7.477 -0.068 RESID 162 (F): N 117.936 117.936 115.667 2.269 RESID 162 (F): HA 5.669 5.669 5.368 0.301 RESID 162 (F): C 172.062 172.062 172.974 -0.912 RESID 162 (F): CA 55.767 55.767 56.139 -0.372 RESID 162 (F): CB 42.015 42.015 42.077 -0.062 RESID 162 (F): H 9.122 9.122 8.956 0.166 RESID 163 (I): N 118.944 118.944 121.471 -2.527 RESID 163 (I): HA 4.525 4.525 4.631 -0.106 RESID 163 (I): C 175.944 175.944 175.725 0.219 RESID 163 (I): CA 60.419 60.419 59.653 0.766 RESID 163 (I): CB 39.099 39.099 39.558 -0.459 RESID 163 (I): H 8.138 8.138 7.989 0.149 RESID 164 (A): N 130.875 130.875 128.933 1.942 RESID 164 (A): HA 4.626 4.626 4.936 -0.310 RESID 164 (A): C 176.524 176.524 176.416 0.108 RESID 164 (A): CA 50.869 50.869 49.162 1.707 RESID 164 (A): CB 18.245 18.245 19.149 -0.904 RESID 164 (A): H 8.855 8.855 8.851 0.004 RESID 165 (P): HA 4.055 4.055 4.070 -0.015 RESID 165 (P): C 175.696 175.696 176.726 -1.030 RESID 165 (P): CA 65.412 65.412 64.759 0.653 RESID 165 (P): CB 31.471 31.471 31.907 -0.436 RESID 166 (N): N 110.242 110.242 114.837 -4.595 RESID 166 (N): HA 4.406 4.406 4.351 0.055 RESID 166 (N): C 175.829 175.829 176.056 -0.227 RESID 166 (N): CA 51.700 51.700 52.865 -1.165 RESID 166 (N): CB 36.810 36.810 36.629 0.181 RESID 166 (N): H 7.110 7.110 8.286 -1.176 RESID 167 (G): N 107.896 107.896 106.959 0.937 RESID 167 (G): C 174.016 174.016 174.142 -0.126 RESID 167 (G): CA 44.914 44.914 45.120 -0.206 RESID 167 (G): H 8.382 8.382 7.971 0.411 RESID 168 (L): N 118.313 118.313 120.937 -2.624 RESID 168 (L): HA 4.056 4.056 4.475 -0.419 RESID 168 (L): C 175.183 175.183 175.693 -0.510 RESID 168 (L): CA 55.870 55.870 54.557 1.313 RESID 168 (L): CB 40.912 40.912 43.223 -2.311 RESID 168 (L): H 7.253 7.253 8.033 -0.780 RESID 169 (V): HA 4.140 4.140 4.660 -0.520 RESID 169 (V): C 175.014 175.014 174.514 0.500 RESID 169 (V): CA 62.028 62.028 60.296 1.732 RESID 169 (V): CB 31.514 31.514 33.443 -1.929 RESID 170 (L): N 130.247 130.247 127.661 2.586 RESID 170 (L): HA 4.730 4.730 4.937 -0.207 RESID 170 (L): CA 53.221 53.221 53.056 0.165 RESID 170 (L): CB 41.853 41.853 44.616 -2.763 RESID 170 (L): H 8.994 8.994 8.877 0.117 RESID 171 (H): HA 4.565 4.565 4.790 -0.225 RESID 171 (H): CA 55.528 55.528 54.434 1.094 RESID 172 (N): N 125.325 125.325 121.705 3.620 RESID 172 (N): HA 4.714 4.714 4.559 0.155 RESID 172 (N): CA 55.849 55.849 54.094 1.754 RESID 172 (N): H 7.857 7.857 8.054 -0.197 N HA C CA CB H RESID 3 (A): -4.273 -0.127 0.412 0.705 2.354 -0.113 RESID 4 (R): -7.257 -0.163 -5.370 -1.028 1.786 -0.627 RESID 5 (D): -1.015 -0.196 -0.503 -1.634 -1.058 0.601 RESID 6 (T): 1.420 -0.487 -0.922 0.769 0.356 0.127 RESID 7 (E): 4.385 -0.471 -0.503 0.775 -0.108 -0.409 RESID 8 (V): -6.231 -0.027 -0.055 -0.916 -1.781 -0.227 RESID 9 (Y): -3.920 0.030 0.133 -0.137 -0.042 -1.737 RESID 10 (Y): 0.790 0.189 -0.932 -0.337 -0.387 -0.611 RESID 11 (E): -1.560 0.134 0.745 -1.604 -0.182 0.583 RESID 12 (N): 2.542 0.037 4.796 0.974 1.047 -0.123 RESID 13 (D): -6.372 -0.274 ----- -1.802 0.438 0.041 RESID 14 (T): ----- 0.514 0.443 -2.568 2.244 ----- RESID 15 (V): 3.073 -0.124 0.342 0.320 -1.381 1.360 RESID 16 (P): ----- -0.436 0.088 -0.261 0.613 ----- RESID 17 (H): -2.498 -0.536 -1.463 -0.559 -2.701 -0.314 RESID 18 (M): -5.413 0.047 0.538 0.106 1.136 -0.773 RESID 19 (E): -2.968 -0.121 0.137 -0.194 -1.663 -0.539 RESID 20 (S): 1.813 -0.291 0.261 -0.883 0.293 -0.125 RESID 21 (I): -4.069 0.179 -1.247 -2.853 -0.286 -0.181 RESID 22 (E): 1.618 -0.499 -0.775 -0.716 0.807 -1.118 RESID 23 (E): 3.363 -0.211 -0.400 0.400 -0.509 -0.307 RESID 24 (M): 3.076 -0.411 -0.094 1.028 -0.567 0.025 RESID 25 (Y): -1.959 -0.225 -0.902 0.876 1.511 0.072 RESID 26 (S): -0.596 -0.170 0.797 0.477 0.331 -0.076 RESID 27 (K): -1.169 -0.093 0.553 -0.050 0.085 0.461 RESID 28 (Y): -1.242 -0.158 0.071 2.458 -0.118 -0.046 RESID 29 (A): 5.150 -0.225 2.065 0.419 -0.336 0.916 RESID 30 (S): -0.842 -0.203 -1.424 0.478 -0.366 -0.653 RESID 31 (M): -1.545 -0.052 -0.761 -0.413 1.351 -1.062 RESID 32 (N): 1.144 -0.110 0.654 0.318 -0.616 0.461 RESID 33 (G): 0.985 ----- -2.380 -0.456 ----- 0.237 RESID 34 (E): -6.867 -0.016 0.138 -1.470 2.302 -0.906 RESID 35 (L): -0.761 0.257 -0.177 0.401 0.457 0.310 RESID 36 (P): ----- 1.238 1.015 0.844 -0.518 ----- RESID 37 (F): 4.791 -0.270 -1.071 1.266 0.093 0.441 RESID 38 (D): 7.196 -0.696 -1.556 0.070 -1.838 -0.118 RESID 39 (N): 4.505 0.042 -0.690 -0.777 -0.713 -1.057 RESID 40 (G): 6.238 ----- 0.987 0.249 ----- 0.805 RESID 41 (Y): 6.409 -0.102 -0.774 0.343 0.657 1.018 RESID 42 (A): -0.261 0.632 1.247 -0.127 1.569 0.352 RESID 43 (V): -0.985 -0.173 0.144 -0.272 0.680 0.158 RESID 44 (P): ----- -0.303 -0.642 -0.100 0.089 ----- RESID 45 (L): -6.707 -0.280 -1.098 -0.385 0.775 -0.686 RESID 46 (D): -0.317 -0.018 -0.470 -0.305 0.448 -0.294 RESID 47 (N): 0.808 -0.342 -1.268 -0.477 0.036 -0.509 RESID 48 (V): 0.736 -0.237 -0.269 -0.151 0.810 0.164 RESID 49 (F): -1.451 -0.441 0.154 0.113 -0.827 -0.117 RESID 50 (V): -6.114 0.327 1.358 -1.207 -1.633 -0.228 RESID 51 (Y): -8.359 0.019 0.638 0.895 1.827 0.427 RESID 52 (T): -7.409 0.108 -2.104 -0.299 -1.024 -0.278 RESID 53 (L): 1.811 -0.350 -0.417 -0.058 0.129 0.235 RESID 54 (D): 1.230 0.032 -0.433 -0.583 -0.349 0.102 RESID 55 (I): -1.676 -0.479 0.226 3.137 0.798 -0.388 RESID 56 (A): 0.712 -0.141 0.056 0.301 -0.676 0.060 RESID 57 (S): -2.923 -0.098 0.735 -0.162 0.950 -0.744 RESID 58 (G): 2.639 ----- -0.641 0.490 ----- 0.420 RESID 59 (E): -0.095 -0.183 -0.495 1.621 -0.005 -0.013 RESID 60 (I): 0.078 0.422 -0.618 -1.641 0.176 -0.295 RESID 61 (K): -3.145 -0.062 -0.145 -0.667 0.297 -0.370 RESID 62 (K): -0.669 -0.144 0.476 -0.169 -0.092 -0.200 RESID 63 (T): 0.639 -0.063 -0.887 0.055 -0.881 -0.046 RESID 64 (R): 2.414 -0.259 1.548 1.771 0.618 -0.636 RESID 65 (A): -0.278 -0.069 -0.008 0.321 -0.550 -0.262 RESID 66 (S): -3.337 0.110 0.524 0.250 0.053 0.486 RESID 67 (Y): 0.304 -0.162 -0.704 0.632 0.950 -0.002 RESID 68 (I): 0.472 0.346 -1.220 -0.299 0.815 -0.085 RESID 69 (Y): 2.543 0.479 0.534 -1.178 0.277 -0.146 RESID 70 (R): 0.041 -0.545 -1.705 0.063 -0.039 -0.114 RESID 71 (E): -2.523 -0.241 -0.625 -0.498 -0.826 -0.803 RESID 72 (K): 3.398 -0.660 0.562 1.189 -1.153 -0.101 RESID 73 (V): -1.214 0.032 -0.316 -0.030 0.904 -0.603 RESID 74 (E): -2.496 -0.068 1.518 1.945 0.917 -0.492 RESID 75 (K): -1.498 0.037 -0.059 0.226 1.249 0.386 RESID 76 (L): -7.962 -0.173 0.281 -1.332 -1.802 -0.459 RESID 77 (I): -2.321 -0.298 0.234 -0.765 -2.013 0.126 RESID 78 (E): -1.857 -0.195 -0.050 -0.241 0.154 0.489 RESID 79 (I): 3.888 -0.254 0.179 0.627 -0.675 0.367 RESID 80 (K): 0.982 -0.492 0.504 1.170 -2.079 -0.185 RESID 81 (L): -0.367 0.442 2.688 0.295 -0.810 -0.494 RESID 82 (S): 2.034 -0.156 -1.208 0.107 -0.804 0.861 RESID 83 (S): -2.336 -0.188 1.032 -1.281 -0.427 -0.577 RESID 84 (G): -0.072 ----- 0.569 -0.453 ----- 0.143 RESID 85 (Y): -0.314 -0.193 0.721 0.654 -2.014 -0.706 RESID 86 (S): -3.040 -0.086 0.066 0.246 -0.013 0.487 RESID 87 (L): 0.854 -0.185 -2.511 -0.022 -0.938 -0.137 RESID 88 (K): -0.216 0.193 -0.176 0.223 0.281 0.081 RESID 89 (V): -6.530 0.224 -0.102 -1.341 1.452 -0.314 RESID 90 (T): -2.544 -0.303 -1.299 0.419 -0.319 0.112 RESID 91 (P): ----- -0.128 -2.119 1.092 0.656 ----- RESID 92 (S): -6.105 0.139 -0.969 -1.470 0.668 -0.652 RESID 93 (H): 4.508 -0.446 0.671 0.832 1.583 0.317 RESID 94 (P): ----- -0.171 0.022 -0.346 0.325 ----- RESID 95 (V): 6.555 -0.159 -1.129 0.789 -1.458 0.726 RESID 96 (L): 2.942 -0.024 -0.950 1.027 -1.091 0.153 RESID 97 (L): 1.452 0.339 1.255 -1.082 0.834 -0.083 RESID 98 (F): -2.372 -0.279 1.654 -0.037 -2.624 -0.334 RESID 99 (R): 5.257 0.074 -0.226 -0.509 -0.345 0.745 RESID 100 (D): 5.204 -0.202 0.175 -0.699 -1.748 -0.158 RESID 101 (G): 1.356 ----- 0.371 -0.538 ----- -1.005 RESID 102 (L): -1.033 0.320 0.629 -0.212 0.585 -0.441 RESID 103 (Q): 0.702 -0.297 -0.445 0.946 1.348 0.339 RESID 104 (W): -0.107 -0.289 0.203 -0.874 -0.837 -0.163 RESID 105 (V): 3.945 0.001 -1.110 0.563 1.140 0.425 RESID 106 (P): ----- -0.543 0.199 0.622 0.177 ----- RESID 107 (A): -1.435 -0.084 -0.326 0.981 1.317 0.036 RESID 108 (A): -4.909 -0.170 -0.558 -0.075 0.166 0.579 RESID 109 (E): -0.190 -0.309 0.205 -0.304 -0.282 0.293 RESID 110 (V): 3.283 -0.496 -1.536 0.668 -0.604 0.052 RESID 111 (K): 3.132 0.034 -0.259 0.247 1.010 0.048 RESID 112 (P): ----- -0.350 0.183 -0.223 0.021 ----- RESID 113 (G): 1.070 ----- 1.173 0.218 ----- 0.486 RESID 114 (D): -1.692 0.218 -1.012 0.390 0.984 0.311 RESID 115 (V): -3.062 -0.069 -1.114 -1.153 1.722 0.518 RESID 116 (V): -0.907 -0.075 0.049 0.414 -0.039 -0.235 RESID 117 (V): 2.202 0.122 -0.322 0.819 1.067 -0.408 RESID 118 (G): 1.004 ----- 0.337 -1.863 ----- 0.123 RESID 119 (V): -4.231 0.213 1.748 0.522 -1.845 0.496 RESID 120 (R): -1.752 -0.177 ----- 0.106 0.821 -0.694 RESID 122 (E): ----- -0.324 -0.283 0.275 0.069 ----- RESID 123 (V): -2.818 -0.297 -1.479 -0.862 -0.679 0.162 RESID 124 (L): ----- -0.531 ----- -0.566 -0.934 ----- RESID 125 (R): -1.584 -0.247 ----- 0.492 1.108 -0.357 RESID 128 (I): ----- 0.402 0.354 -1.249 2.005 ----- RESID 129 (I): -1.756 -0.067 -0.894 0.292 0.406 -0.003 RESID 130 (S): -2.145 0.049 -0.209 -0.415 1.261 -0.441 RESID 131 (K): -4.373 -0.112 ----- 0.700 0.389 -0.272 RESID 132 (G): -0.777 ----- -0.966 0.613 ----- -0.312 RESID 133 (E): 1.777 -0.381 0.302 0.432 -1.317 -0.623 RESID 134 (L): ----- -0.321 0.007 0.948 -2.322 ----- RESID 135 (E): 3.469 -0.442 -1.234 -0.705 -0.691 -0.034 RESID 136 (F): 6.386 -0.641 1.292 -0.019 -2.332 0.391 RESID 137 (H): 4.298 -0.295 0.586 -0.265 0.254 0.313 RESID 138 (E): -0.515 -0.328 0.717 1.462 -0.043 -0.337 RESID 139 (V): -1.191 -0.094 0.748 0.102 0.847 0.623 RESID 140 (S): 3.387 0.123 -0.137 -0.354 0.350 0.634 RESID 141 (S): -0.101 -0.206 -0.492 -0.041 -0.041 0.113 RESID 142 (V): 2.204 -0.283 0.575 1.053 -0.521 -0.027 RESID 143 (R): 0.464 -0.027 -0.565 0.105 -0.148 -0.479 RESID 144 (I): 0.746 -0.035 0.387 -0.277 -0.570 -0.043 RESID 145 (I): -1.093 0.000 0.766 -0.226 -0.443 0.228 RESID 146 (D): -1.991 -0.467 -0.275 2.050 0.145 -0.122 RESID 147 (Y): -1.284 0.036 -1.789 0.676 3.370 0.324 RESID 148 (N): 0.356 0.101 0.069 -0.559 0.327 0.696 RESID 149 (N): 0.715 -0.541 0.449 -0.108 -0.971 -0.574 RESID 150 (W): 1.124 -0.206 1.198 -0.425 1.284 1.237 RESID 151 (V): 8.530 0.410 0.202 -0.136 -0.121 0.734 RESID 152 (Y): -4.252 -0.021 0.394 1.203 4.460 -0.033 RESID 153 (D): -3.511 0.545 ----- 0.792 0.191 -0.022 RESID 154 (L): 2.168 -0.066 -0.189 -0.419 -1.607 -1.136 RESID 155 (V): -0.319 -1.115 -3.014 4.601 -2.418 -0.507 RESID 156 (I): 4.528 -0.008 ----- -1.312 -1.224 0.022 RESID 157 (P): ----- -0.420 0.417 0.116 0.610 ----- RESID 158 (E): -4.024 -0.345 0.046 2.213 0.237 -0.164 RESID 159 (T): ----- -0.058 ----- -0.490 -1.545 ----- RESID 160 (H): ----- 0.489 ----- -1.460 0.202 ----- RESID 161 (N): -0.970 0.032 -0.035 1.146 0.215 -0.068 RESID 162 (F): 2.269 0.301 -0.912 -0.372 -0.062 0.166 RESID 163 (I): -2.527 -0.106 0.219 0.766 -0.459 0.149 RESID 164 (A): 1.942 -0.310 0.108 1.707 -0.904 0.004 RESID 165 (P): ----- -0.015 -1.030 0.653 -0.436 ----- RESID 166 (N): -4.595 0.055 -0.227 -1.165 0.181 -1.176 RESID 167 (G): 0.937 ----- -0.126 -0.206 ----- 0.411 RESID 168 (L): -2.624 -0.419 -0.510 1.313 -2.311 -0.780 RESID 169 (V): ----- -0.520 0.500 1.732 -1.929 ----- RESID 170 (L): 2.586 -0.207 ----- 0.165 -2.763 0.117 RESID 171 (H): ----- -0.225 ----- 1.094 ----- ----- RESID 172 (N): 3.620 0.155 ----- 1.754 ----- -0.197 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 150 Average Difference: 0.208 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 177 Average Difference: 0.096 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 156 Average Difference: 0.115 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 168 Average Difference: -0.088 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 157 Average Difference: 0.038 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 150 Average Difference: 0.052 +/- 0.504 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.051 -0.248 RESID 2 (F): HA 5.594 5.594 5.107 0.487 RESID 2 (F): C 176.334 176.334 174.788 1.546 RESID 2 (F): CA 54.534 54.534 55.670 -1.136 RESID 2 (F): CB 42.569 42.569 42.947 -0.378 RESID 2 (F): H 9.028 9.028 8.489 0.539 RESID 3 (A): N 117.936 117.936 122.835 -4.899 RESID 3 (A): HA 4.203 4.203 4.370 -0.167 RESID 3 (A): C 179.467 179.467 179.131 0.336 RESID 3 (A): CA 53.158 53.158 52.884 0.274 RESID 3 (A): CB 21.790 21.790 19.432 2.358 RESID 3 (A): H 8.153 8.153 8.508 -0.355 RESID 4 (R): N 117.304 117.304 122.808 -5.504 RESID 4 (R): HA 4.126 4.126 4.198 -0.072 RESID 4 (R): C 172.291 172.291 177.401 -5.110 RESID 4 (R): CA 58.125 58.125 58.884 -0.759 RESID 4 (R): CB 31.551 31.551 29.933 1.618 RESID 4 (R): H 8.087 8.087 8.759 -0.672 RESID 5 (D): N 114.648 114.648 117.644 -2.996 RESID 5 (D): HA 4.624 4.624 4.869 -0.245 RESID 5 (D): C 176.340 176.340 175.804 0.536 RESID 5 (D): CA 52.670 52.670 53.500 -0.830 RESID 5 (D): CB 39.353 39.353 41.059 -1.706 RESID 5 (D): H 8.575 8.575 8.136 0.439 RESID 6 (T): N 119.375 119.375 117.973 1.402 RESID 6 (T): HA 3.892 3.892 4.385 -0.493 RESID 6 (T): C 173.480 173.480 174.139 -0.659 RESID 6 (T): CA 64.915 64.915 63.801 1.114 RESID 6 (T): CB 69.832 69.832 69.588 0.243 RESID 6 (T): H 7.839 7.839 7.724 0.115 RESID 7 (E): N 129.415 129.415 125.666 3.749 RESID 7 (E): HA 4.365 4.365 4.630 -0.265 RESID 7 (E): C 175.101 175.101 175.002 0.099 RESID 7 (E): CA 56.940 56.940 56.894 0.046 RESID 7 (E): CB 30.968 30.968 30.661 0.307 RESID 7 (E): H 8.486 8.486 8.885 -0.399 RESID 8 (V): N 115.414 115.414 119.561 -4.147 RESID 8 (V): HA 4.591 4.591 4.575 0.016 RESID 8 (V): C 173.395 173.395 173.481 -0.086 RESID 8 (V): CA 60.165 60.165 60.547 -0.382 RESID 8 (V): CB 35.368 35.368 36.509 -1.141 RESID 8 (V): H 8.822 8.822 8.685 0.137 RESID 9 (Y): N 120.860 120.860 128.005 -7.145 RESID 9 (Y): HA 5.606 5.606 5.380 0.226 RESID 9 (Y): C 174.443 174.443 173.995 0.448 RESID 9 (Y): CA 56.104 56.104 55.645 0.459 RESID 9 (Y): CB 41.601 41.601 40.724 0.877 RESID 9 (Y): H 7.022 7.022 8.841 -1.819 RESID 10 (Y): N 123.826 123.826 123.245 0.581 RESID 10 (Y): HA 5.107 5.107 4.962 0.145 RESID 10 (Y): C 171.645 171.645 172.632 -0.987 RESID 10 (Y): CA 55.883 55.883 55.897 -0.014 RESID 10 (Y): CB 39.757 39.757 40.180 -0.423 RESID 10 (Y): H 8.238 8.238 9.065 -0.827 RESID 11 (E): N 117.049 117.049 118.358 -1.309 RESID 11 (E): HA 5.202 5.202 5.048 0.154 RESID 11 (E): C 175.621 175.621 174.835 0.786 RESID 11 (E): CA 53.583 53.583 55.136 -1.553 RESID 11 (E): CB 33.741 33.741 33.910 -0.169 RESID 11 (E): H 9.475 9.475 8.911 0.564 RESID 12 (N): N 124.309 124.309 120.942 3.367 RESID 12 (N): HA 5.083 5.083 5.480 -0.397 RESID 12 (N): C 178.865 178.865 174.233 4.632 RESID 12 (N): CA 54.681 54.681 53.048 1.633 RESID 12 (N): CB 42.562 42.562 42.386 0.176 RESID 12 (N): H 8.557 8.557 8.894 -0.337 RESID 13 (D): N 118.202 118.202 123.379 -5.177 RESID 13 (D): HA 4.196 4.196 4.428 -0.232 RESID 13 (D): CA 53.719 53.719 55.340 -1.621 RESID 13 (D): CB 40.520 40.520 40.022 0.498 RESID 13 (D): H 9.156 9.156 9.289 -0.133 RESID 14 (T): HA 4.447 4.447 3.852 0.595 RESID 14 (T): C 173.920 173.920 173.366 0.554 RESID 14 (T): CA 61.183 61.183 63.914 -2.732 RESID 14 (T): CB 70.379 70.379 68.233 2.146 RESID 15 (V): N 123.244 123.244 120.154 3.090 RESID 15 (V): HA 4.418 4.418 4.566 -0.148 RESID 15 (V): C 173.932 173.932 173.418 0.514 RESID 15 (V): CA 59.552 59.552 59.224 0.328 RESID 15 (V): CB 33.700 33.700 35.526 -1.827 RESID 15 (V): H 8.813 8.813 7.718 1.095 RESID 16 (P): HA 4.415 4.415 4.868 -0.453 RESID 16 (P): C 175.734 175.734 175.873 -0.139 RESID 16 (P): CA 62.178 62.178 62.617 -0.439 RESID 16 (P): CB 33.102 33.102 32.327 0.775 RESID 17 (H): N 118.014 118.014 120.776 -2.762 RESID 17 (H): HA 4.254 4.254 4.779 -0.525 RESID 17 (H): C 172.199 172.199 173.368 -1.169 RESID 17 (H): CA 54.860 54.860 55.435 -0.575 RESID 17 (H): CB 31.029 31.029 33.906 -2.877 RESID 17 (H): H 8.403 8.403 8.913 -0.510 RESID 18 (M): N 120.500 120.500 124.379 -3.879 RESID 18 (M): HA 5.456 5.456 5.384 0.072 RESID 18 (M): C 174.777 174.777 174.216 0.561 RESID 18 (M): CA 55.153 55.153 55.492 -0.339 RESID 18 (M): CB 34.844 34.844 34.479 0.365 RESID 18 (M): H 8.018 8.018 8.705 -0.687 RESID 19 (E): N 119.849 119.849 124.047 -4.198 RESID 19 (E): HA 4.818 4.818 4.801 0.017 RESID 19 (E): C 174.613 174.613 174.611 0.002 RESID 19 (E): CA 54.070 54.070 54.580 -0.509 RESID 19 (E): CB 31.905 31.905 32.852 -0.947 RESID 19 (E): H 8.171 8.171 9.037 -0.866 RESID 20 (S): N 115.550 115.550 114.716 0.834 RESID 20 (S): HA 4.633 4.633 4.633 -0.000 RESID 20 (S): C 176.247 176.247 176.139 0.108 RESID 20 (S): CA 58.311 58.311 58.930 -0.619 RESID 20 (S): CB 64.446 64.446 63.822 0.624 RESID 20 (S): H 8.758 8.758 8.707 0.051 RESID 21 (I): N 121.052 121.052 126.962 -5.910 RESID 21 (I): HA 4.077 4.077 3.627 0.450 RESID 21 (I): C 175.552 175.552 176.314 -0.762 RESID 21 (I): CA 60.815 60.815 63.547 -2.732 RESID 21 (I): CB 38.198 38.198 37.860 0.338 RESID 21 (I): H 8.835 8.835 8.880 -0.045 RESID 22 (E): N 120.365 120.365 118.119 2.246 RESID 22 (E): HA 3.592 3.592 4.011 -0.419 RESID 22 (E): C 178.128 178.128 179.070 -0.942 RESID 22 (E): CA 59.058 59.058 59.182 -0.124 RESID 22 (E): CB 29.760 29.760 28.792 0.968 RESID 22 (E): H 7.234 7.234 8.090 -0.856 RESID 23 (E): N 123.307 123.307 119.212 4.095 RESID 23 (E): HA 3.969 3.969 4.261 -0.292 RESID 23 (E): C 178.824 178.824 178.703 0.121 RESID 23 (E): CA 59.207 59.207 58.643 0.564 RESID 23 (E): CB 29.233 29.233 29.983 -0.750 RESID 23 (E): H 7.569 7.569 8.019 -0.450 RESID 24 (M): N 122.370 122.370 119.465 2.905 RESID 24 (M): HA 3.897 3.897 4.293 -0.396 RESID 24 (M): C 177.832 177.832 177.899 -0.067 RESID 24 (M): CA 60.181 60.181 57.761 2.420 RESID 24 (M): CB 32.355 32.355 31.861 0.494 RESID 24 (M): H 8.068 8.068 7.665 0.403 RESID 25 (Y): N 118.892 118.892 120.892 -2.000 RESID 25 (Y): HA 3.698 3.698 4.052 -0.354 RESID 25 (Y): C 176.770 176.770 177.294 -0.524 RESID 25 (Y): CA 62.577 62.577 62.086 0.491 RESID 25 (Y): CB 39.512 39.512 38.260 1.252 RESID 25 (Y): H 8.677 8.677 8.949 -0.272 RESID 26 (S): N 112.843 112.843 113.459 -0.616 RESID 26 (S): HA 4.006 4.006 4.117 -0.111 RESID 26 (S): C 177.237 177.237 176.560 0.677 RESID 26 (S): CA 61.683 61.683 62.047 -0.364 RESID 26 (S): CB 62.995 62.995 62.589 0.406 RESID 26 (S): H 8.145 8.145 8.188 -0.043 RESID 27 (K): N 121.857 121.857 122.336 -0.479 RESID 27 (K): HA 3.806 3.806 3.876 -0.070 RESID 27 (K): C 179.315 179.315 178.981 0.334 RESID 27 (K): CA 59.341 59.341 59.325 0.016 RESID 27 (K): CB 32.216 32.216 32.044 0.172 RESID 27 (K): H 7.801 7.801 7.245 0.556 RESID 28 (Y): N 117.347 117.347 117.960 -0.613 RESID 28 (Y): HA 3.974 3.974 4.286 -0.312 RESID 28 (Y): C 178.072 178.072 178.132 -0.060 RESID 28 (Y): CA 63.495 63.495 60.612 2.883 RESID 28 (Y): CB 37.825 37.825 37.989 -0.164 RESID 28 (Y): H 7.996 7.996 7.663 0.333 RESID 29 (A): N 126.231 126.231 121.631 4.600 RESID 29 (A): HA 3.791 3.791 3.926 -0.135 RESID 29 (A): C 181.180 181.180 179.092 2.088 RESID 29 (A): CA 55.167 55.167 54.972 0.195 RESID 29 (A): CB 17.622 17.622 17.963 -0.341 RESID 29 (A): H 9.434 9.434 8.583 0.851 RESID 30 (S): N 111.894 111.894 113.504 -1.610 RESID 30 (S): HA 4.062 4.062 4.240 -0.178 RESID 30 (S): C 174.893 174.893 176.021 -1.128 RESID 30 (S): CA 61.078 61.078 61.250 -0.172 RESID 30 (S): CB 62.944 62.944 63.230 -0.285 RESID 30 (S): H 7.204 7.204 7.709 -0.505 RESID 31 (M): N 118.043 118.043 119.211 -1.168 RESID 31 (M): HA 4.210 4.210 4.318 -0.108 RESID 31 (M): C 176.955 176.955 177.650 -0.695 RESID 31 (M): CA 58.001 58.001 58.303 -0.302 RESID 31 (M): CB 35.017 35.017 33.502 1.515 RESID 31 (M): H 6.932 6.932 7.916 -0.984 RESID 32 (N): N 115.159 115.159 114.369 0.790 RESID 32 (N): HA 4.787 4.787 4.870 -0.083 RESID 32 (N): C 176.257 176.257 175.622 0.635 RESID 32 (N): CA 53.266 53.266 52.840 0.426 RESID 32 (N): CB 39.912 39.912 39.589 0.323 RESID 32 (N): H 8.651 8.651 8.202 0.449 RESID 33 (G): N 110.477 110.477 109.128 1.349 RESID 33 (G): C 169.958 169.958 172.639 -2.681 RESID 33 (G): CA 44.388 44.388 44.698 -0.310 RESID 33 (G): H 7.592 7.592 7.463 0.129 RESID 34 (E): N 113.563 113.563 120.414 -6.851 RESID 34 (E): HA 5.028 5.028 5.162 -0.134 RESID 34 (E): C 175.936 175.936 176.099 -0.163 RESID 34 (E): CA 54.112 54.112 55.410 -1.298 RESID 34 (E): CB 34.125 34.125 32.094 2.031 RESID 34 (E): H 7.595 7.595 8.432 -0.837 RESID 35 (L): N 125.347 125.347 124.961 0.386 RESID 35 (L): HA 5.102 5.102 4.968 0.134 RESID 35 (L): C 174.253 174.253 174.856 -0.603 RESID 35 (L): CA 52.102 52.102 51.810 0.292 RESID 35 (L): CB 43.977 43.977 43.813 0.164 RESID 35 (L): H 9.367 9.367 8.998 0.369 RESID 36 (P): HA 4.371 4.371 4.017 0.354 RESID 36 (P): C 176.558 176.558 175.714 0.844 RESID 36 (P): CA 63.039 63.039 62.619 0.420 RESID 36 (P): CB 31.452 31.452 32.367 -0.915 RESID 37 (F): N 126.409 126.409 120.773 5.636 RESID 37 (F): HA 4.288 4.288 4.651 -0.363 RESID 37 (F): C 173.457 173.457 176.221 -2.764 RESID 37 (F): CA 57.970 57.970 57.125 0.845 RESID 37 (F): CB 43.043 43.043 41.818 1.225 RESID 37 (F): H 8.238 8.238 7.964 0.274 RESID 38 (D): N 127.811 127.811 120.960 6.851 RESID 38 (D): HA 3.798 3.798 4.351 -0.553 RESID 38 (D): C 175.643 175.643 176.570 -0.927 RESID 38 (D): CA 56.400 56.400 56.740 -0.340 RESID 38 (D): CB 39.306 39.306 40.869 -1.563 RESID 38 (D): H 8.458 8.458 7.938 0.520 RESID 39 (N): N 121.911 121.911 115.937 5.974 RESID 39 (N): HA 4.937 4.937 4.961 -0.024 RESID 39 (N): C 174.420 174.420 174.725 -0.305 RESID 39 (N): CA 53.242 53.242 53.142 0.100 RESID 39 (N): CB 39.184 39.184 40.165 -0.981 RESID 39 (N): H 7.967 7.967 8.885 -0.918 RESID 40 (G): N 110.954 110.954 106.328 4.626 RESID 40 (G): C 172.869 172.869 172.005 0.864 RESID 40 (G): CA 45.774 45.774 45.995 -0.221 RESID 40 (G): H 8.536 8.536 7.864 0.672 RESID 41 (Y): N 126.116 126.116 118.749 7.367 RESID 41 (Y): HA 5.242 5.242 5.562 -0.320 RESID 41 (Y): C 172.543 172.543 173.782 -1.239 RESID 41 (Y): CA 57.343 57.343 57.221 0.121 RESID 41 (Y): CB 44.523 44.523 44.003 0.520 RESID 41 (Y): H 8.745 8.745 8.484 0.261 RESID 42 (A): N 120.696 120.696 120.694 0.002 RESID 42 (A): HA 5.957 5.957 5.442 0.515 RESID 42 (A): C 176.157 176.157 174.891 1.266 RESID 42 (A): CA 50.071 50.071 50.271 -0.200 RESID 42 (A): CB 24.628 24.628 23.221 1.407 RESID 42 (A): H 9.509 9.509 9.343 0.166 RESID 43 (V): N 120.797 120.797 120.483 0.314 RESID 43 (V): HA 4.808 4.808 4.967 -0.159 RESID 43 (V): C 174.184 174.184 174.044 0.140 RESID 43 (V): CA 57.765 57.765 58.575 -0.810 RESID 43 (V): CB 35.832 35.832 35.424 0.408 RESID 43 (V): H 9.009 9.009 8.954 0.055 RESID 44 (P): HA 4.293 4.293 4.664 -0.371 RESID 44 (P): C 175.112 175.112 175.751 -0.639 RESID 44 (P): CA 62.372 62.372 62.183 0.189 RESID 44 (P): CB 32.388 32.388 32.008 0.380 RESID 45 (L): N 117.422 117.422 124.886 -7.464 RESID 45 (L): HA 4.105 4.105 4.441 -0.336 RESID 45 (L): C 175.115 175.115 176.318 -1.203 RESID 45 (L): CA 53.075 53.075 54.111 -1.036 RESID 45 (L): CB 44.323 44.323 43.120 1.203 RESID 45 (L): H 7.239 7.239 8.326 -1.087 RESID 46 (D): N 120.030 120.030 120.891 -0.861 RESID 46 (D): HA 4.648 4.648 4.652 -0.004 RESID 46 (D): C 175.048 175.048 175.799 -0.751 RESID 46 (D): CA 53.397 53.397 53.391 0.006 RESID 46 (D): CB 43.053 43.053 42.959 0.094 RESID 46 (D): H 7.998 7.998 8.376 -0.378 RESID 47 (N): N 120.126 120.126 119.870 0.256 RESID 47 (N): HA 4.027 4.027 4.037 -0.010 RESID 47 (N): C 172.880 172.880 173.757 -0.877 RESID 47 (N): CA 54.059 54.059 54.379 -0.320 RESID 47 (N): CB 38.245 38.245 38.010 0.235 RESID 47 (N): H 8.182 8.182 8.765 -0.583 RESID 48 (V): N 118.757 118.757 117.540 1.217 RESID 48 (V): HA 4.513 4.513 4.915 -0.402 RESID 48 (V): C 174.644 174.644 174.875 -0.231 RESID 48 (V): CA 62.134 62.134 61.647 0.487 RESID 48 (V): CB 32.769 32.769 32.514 0.255 RESID 48 (V): H 7.875 7.875 7.575 0.300 RESID 49 (F): N 125.701 125.701 126.638 -0.937 RESID 49 (F): HA 5.141 5.141 5.493 -0.352 RESID 49 (F): C 174.588 174.588 174.395 0.193 RESID 49 (F): CA 56.307 56.307 56.083 0.224 RESID 49 (F): CB 42.885 42.885 43.585 -0.700 RESID 49 (F): H 9.091 9.091 9.228 -0.137 RESID 50 (V): N 111.497 111.497 114.414 -2.917 RESID 50 (V): HA 4.792 4.792 4.558 0.234 RESID 50 (V): C 175.105 175.105 174.076 1.029 RESID 50 (V): CA 58.748 58.748 59.864 -1.116 RESID 50 (V): CB 34.786 34.786 35.713 -0.927 RESID 50 (V): H 8.945 8.945 9.175 -0.230 RESID 51 (Y): N 118.900 118.900 125.203 -6.303 RESID 51 (Y): HA 5.153 5.153 5.043 0.110 RESID 51 (Y): C 174.963 174.963 174.230 0.733 RESID 51 (Y): CA 58.434 58.434 57.517 0.917 RESID 51 (Y): CB 40.458 40.458 38.828 1.630 RESID 51 (Y): H 9.307 9.307 8.818 0.489 RESID 52 (T): N 115.444 115.444 121.095 -5.651 RESID 52 (T): HA 4.646 4.646 4.614 0.032 RESID 52 (T): C 170.084 170.084 172.306 -2.222 RESID 52 (T): CA 59.514 59.514 59.341 0.173 RESID 52 (T): CB 70.842 70.842 71.162 -0.320 RESID 52 (T): H 9.094 9.094 9.231 -0.137 RESID 53 (L): N 128.005 128.005 123.978 4.027 RESID 53 (L): HA 4.849 4.849 5.119 -0.270 RESID 53 (L): C 175.438 175.438 175.269 0.169 RESID 53 (L): CA 53.344 53.344 53.503 -0.159 RESID 53 (L): CB 45.361 45.361 46.006 -0.645 RESID 53 (L): H 8.769 8.769 8.548 0.221 RESID 54 (D): N 127.245 127.245 126.165 1.080 RESID 54 (D): HA 4.803 4.803 4.797 0.006 RESID 54 (D): C 176.380 176.380 176.772 -0.392 RESID 54 (D): CA 52.635 52.635 53.640 -1.005 RESID 54 (D): CB 41.425 41.425 41.442 -0.017 RESID 54 (D): H 8.862 8.862 8.911 -0.049 RESID 55 (I): N 123.723 123.723 124.612 -0.889 RESID 55 (I): HA 3.550 3.550 3.931 -0.381 RESID 55 (I): C 176.745 176.745 176.635 0.110 RESID 55 (I): CA 64.418 64.418 61.827 2.591 RESID 55 (I): CB 37.910 37.910 37.090 0.820 RESID 55 (I): H 8.411 8.411 8.400 0.011 RESID 56 (A): N 122.180 122.180 121.599 0.581 RESID 56 (A): HA 4.197 4.197 4.168 0.029 RESID 56 (A): C 178.897 178.897 178.633 0.264 RESID 56 (A): CA 54.531 54.531 54.016 0.515 RESID 56 (A): CB 18.680 18.680 19.071 -0.391 RESID 56 (A): H 8.176 8.176 8.158 0.018 RESID 57 (S): N 109.857 109.857 112.268 -2.411 RESID 57 (S): HA 4.494 4.494 4.595 -0.101 RESID 57 (S): C 176.008 176.008 174.981 1.027 RESID 57 (S): CA 58.195 58.195 58.706 -0.511 RESID 57 (S): CB 65.489 65.489 64.565 0.924 RESID 57 (S): H 7.524 7.524 8.749 -1.225 RESID 58 (G): N 113.073 113.073 110.319 2.754 RESID 58 (G): C 173.226 173.226 173.821 -0.595 RESID 58 (G): CA 45.959 45.959 45.315 0.644 RESID 58 (G): H 8.529 8.529 8.131 0.398 RESID 59 (E): N 119.049 119.049 119.892 -0.843 RESID 59 (E): HA 4.358 4.358 4.720 -0.362 RESID 59 (E): C 175.149 175.149 175.730 -0.581 RESID 59 (E): CA 56.564 56.564 54.704 1.860 RESID 59 (E): CB 32.141 32.141 31.663 0.477 RESID 59 (E): H 7.716 7.716 7.770 -0.054 RESID 60 (I): N 123.022 123.022 124.270 -1.248 RESID 60 (I): HA 5.020 5.020 4.264 0.756 RESID 60 (I): C 175.430 175.430 176.358 -0.928 RESID 60 (I): CA 59.819 59.819 61.638 -1.819 RESID 60 (I): CB 38.821 38.821 38.391 0.430 RESID 60 (I): H 8.270 8.270 8.642 -0.372 RESID 61 (K): N 123.337 123.337 126.467 -3.130 RESID 61 (K): HA 4.784 4.784 4.787 -0.003 RESID 61 (K): C 173.959 173.959 174.273 -0.314 RESID 61 (K): CA 54.059 54.059 54.356 -0.297 RESID 61 (K): CB 35.950 35.950 35.528 0.422 RESID 61 (K): H 8.608 8.608 8.949 -0.341 RESID 62 (K): N 120.975 120.975 121.521 -0.546 RESID 62 (K): HA 5.009 5.009 5.251 -0.242 RESID 62 (K): C 176.663 176.663 175.789 0.874 RESID 62 (K): CA 55.296 55.296 54.921 0.375 RESID 62 (K): CB 34.274 34.274 35.247 -0.973 RESID 62 (K): H 8.377 8.377 8.535 -0.158 RESID 63 (T): N 119.210 119.210 118.439 0.771 RESID 63 (T): HA 4.789 4.789 4.812 -0.023 RESID 63 (T): C 171.618 171.618 172.638 -1.020 RESID 63 (T): CA 60.560 60.560 60.458 0.102 RESID 63 (T): CB 70.354 70.354 71.514 -1.161 RESID 63 (T): H 9.161 9.161 9.072 0.089 RESID 64 (R): N 123.382 123.382 124.001 -0.619 RESID 64 (R): HA 4.334 4.334 4.689 -0.355 RESID 64 (R): C 176.315 176.315 175.003 1.312 RESID 64 (R): CA 56.264 56.264 55.061 1.203 RESID 64 (R): CB 31.797 31.797 30.613 1.184 RESID 64 (R): H 7.681 7.681 8.816 -1.135 RESID 65 (A): N 123.625 123.625 125.477 -1.852 RESID 65 (A): HA 4.729 4.729 4.702 0.027 RESID 65 (A): C 176.171 176.171 175.800 0.371 RESID 65 (A): CA 50.258 50.258 50.374 -0.116 RESID 65 (A): CB 20.725 20.725 20.509 0.216 RESID 65 (A): H 7.712 7.712 8.284 -0.572 RESID 66 (S): N 114.972 114.972 117.927 -2.955 RESID 66 (S): HA 4.431 4.431 4.430 0.001 RESID 66 (S): C 174.716 174.716 173.710 1.006 RESID 66 (S): CA 59.415 59.415 59.384 0.031 RESID 66 (S): CB 64.509 64.509 64.516 -0.007 RESID 66 (S): H 8.722 8.722 8.505 0.217 RESID 67 (Y): N 114.592 114.592 113.455 1.137 RESID 67 (Y): HA 5.009 5.009 5.189 -0.180 RESID 67 (Y): C 172.925 172.925 173.848 -0.923 RESID 67 (Y): CA 56.689 56.689 55.424 1.265 RESID 67 (Y): CB 41.056 41.056 40.063 0.993 RESID 67 (Y): H 6.904 6.904 7.048 -0.144 RESID 68 (I): N 118.500 118.500 118.717 -0.217 RESID 68 (I): HA 5.028 5.028 4.750 0.278 RESID 68 (I): C 173.774 173.774 175.389 -1.615 RESID 68 (I): CA 59.757 59.757 60.667 -0.910 RESID 68 (I): CB 40.456 40.456 39.430 1.026 RESID 68 (I): H 8.740 8.740 8.782 -0.042 RESID 69 (Y): N 128.743 128.743 127.067 1.676 RESID 69 (Y): HA 5.947 5.947 5.400 0.547 RESID 69 (Y): C 173.785 173.785 173.560 0.225 RESID 69 (Y): CA 55.555 55.555 56.209 -0.654 RESID 69 (Y): CB 43.769 43.769 43.064 0.705 RESID 69 (Y): H 9.214 9.214 9.403 -0.189 RESID 70 (R): N 122.730 122.730 123.389 -0.659 RESID 70 (R): HA 5.215 5.215 5.484 -0.269 RESID 70 (R): C 172.672 172.672 173.971 -1.299 RESID 70 (R): CA 53.893 53.893 53.929 -0.036 RESID 70 (R): CB 34.568 34.568 34.632 -0.064 RESID 70 (R): H 8.670 8.670 8.905 -0.235 RESID 71 (E): N 115.712 115.712 120.000 -4.288 RESID 71 (E): HA 4.787 4.787 4.892 -0.105 RESID 71 (E): C 173.914 173.914 174.616 -0.702 RESID 71 (E): CA 54.946 54.946 54.573 0.373 RESID 71 (E): CB 33.208 33.208 33.986 -0.778 RESID 71 (E): H 8.130 8.130 9.083 -0.953 RESID 72 (K): N 125.480 125.480 122.128 3.352 RESID 72 (K): HA 4.271 4.271 4.219 0.052 RESID 72 (K): C 176.524 176.524 176.103 0.421 RESID 72 (K): CA 56.247 56.247 55.661 0.586 RESID 72 (K): CB 32.695 32.695 32.978 -0.283 RESID 72 (K): H 8.631 8.631 7.819 0.812 RESID 73 (V): N 118.481 118.481 118.425 0.056 RESID 73 (V): HA 4.605 4.605 4.539 0.066 RESID 73 (V): C 174.990 174.990 175.062 -0.072 RESID 73 (V): CA 59.921 59.921 60.015 -0.094 RESID 73 (V): CB 36.292 36.292 35.350 0.942 RESID 73 (V): H 8.097 8.097 8.516 -0.419 RESID 74 (E): N 120.820 120.820 121.600 -0.780 RESID 74 (E): HA 4.208 4.208 4.345 -0.137 RESID 74 (E): C 177.494 177.494 175.288 2.206 RESID 74 (E): CA 59.862 59.862 57.258 2.604 RESID 74 (E): CB 31.060 31.060 30.204 0.855 RESID 74 (E): H 8.321 8.321 8.845 -0.524 RESID 75 (K): N 117.911 117.911 118.495 -0.584 RESID 75 (K): HA 5.233 5.233 5.252 -0.019 RESID 75 (K): C 175.100 175.100 174.223 0.877 RESID 75 (K): CA 55.133 55.133 54.776 0.357 RESID 75 (K): CB 36.248 36.248 35.428 0.820 RESID 75 (K): H 7.897 7.897 7.307 0.590 RESID 76 (L): N 116.247 116.247 123.618 -7.371 RESID 76 (L): HA 4.502 4.502 4.673 -0.171 RESID 76 (L): C 174.565 174.565 174.133 0.432 RESID 76 (L): CA 52.510 52.510 53.657 -1.147 RESID 76 (L): CB 45.587 45.587 47.297 -1.710 RESID 76 (L): H 8.211 8.211 8.997 -0.786 RESID 77 (I): N 119.377 119.377 121.483 -2.106 RESID 77 (I): HA 4.515 4.515 4.856 -0.341 RESID 77 (I): C 174.611 174.611 174.379 0.232 RESID 77 (I): CA 59.306 59.306 60.040 -0.734 RESID 77 (I): CB 37.990 37.990 39.953 -1.963 RESID 77 (I): H 9.119 9.119 9.052 0.067 RESID 78 (E): N 126.373 126.373 128.256 -1.883 RESID 78 (E): HA 4.984 4.984 5.145 -0.161 RESID 78 (E): C 175.253 175.253 175.478 -0.225 RESID 78 (E): CA 54.562 54.562 54.622 -0.060 RESID 78 (E): CB 32.412 32.412 32.119 0.293 RESID 78 (E): H 9.290 9.290 8.933 0.357 RESID 79 (I): N 131.308 131.308 128.545 2.763 RESID 79 (I): HA 4.494 4.494 4.681 -0.187 RESID 79 (I): C 174.702 174.702 174.770 -0.068 RESID 79 (I): CA 60.736 60.736 60.396 0.340 RESID 79 (I): CB 39.745 39.745 39.291 0.454 RESID 79 (I): H 9.425 9.425 8.897 0.528 RESID 80 (K): N 127.244 127.244 126.837 0.407 RESID 80 (K): HA 4.706 4.706 5.081 -0.375 RESID 80 (K): C 175.915 175.915 175.596 0.319 RESID 80 (K): CA 55.745 55.745 54.889 0.856 RESID 80 (K): CB 33.514 33.514 35.345 -1.831 RESID 80 (K): H 8.694 8.694 8.844 -0.150 RESID 81 (L): N 122.828 122.828 122.678 0.150 RESID 81 (L): HA 5.339 5.339 5.056 0.283 RESID 81 (L): C 180.194 180.194 177.943 2.251 RESID 81 (L): CA 53.341 53.341 53.214 0.127 RESID 81 (L): CB 43.783 43.783 45.028 -1.244 RESID 81 (L): H 8.525 8.525 9.161 -0.636 RESID 82 (S): N 120.136 120.136 118.388 1.748 RESID 82 (S): HA 4.136 4.136 4.193 -0.057 RESID 82 (S): C 174.725 174.725 175.706 -0.981 RESID 82 (S): CA 61.236 61.236 61.128 0.108 RESID 82 (S): CB 62.671 62.671 63.033 -0.362 RESID 82 (S): H 9.685 9.685 8.888 0.797 RESID 83 (S): N 113.367 113.367 114.199 -0.832 RESID 83 (S): HA 4.285 4.285 4.432 -0.147 RESID 83 (S): C 175.532 175.532 175.597 -0.065 RESID 83 (S): CA 57.503 57.503 58.651 -1.148 RESID 83 (S): CB 63.300 63.300 63.480 -0.180 RESID 83 (S): H 7.569 7.569 8.162 -0.593 RESID 84 (G): N 109.143 109.143 109.620 -0.477 RESID 84 (G): C 173.852 173.852 173.726 0.126 RESID 84 (G): CA 44.914 44.914 45.236 -0.322 RESID 84 (G): H 8.071 8.071 7.985 0.086 RESID 85 (Y): N 119.419 119.419 121.844 -2.425 RESID 85 (Y): HA 4.666 4.666 4.758 -0.092 RESID 85 (Y): C 173.825 173.825 173.524 0.301 RESID 85 (Y): CA 57.055 57.055 56.804 0.251 RESID 85 (Y): CB 39.769 39.769 40.476 -0.707 RESID 85 (Y): H 6.740 6.740 7.593 -0.853 RESID 86 (S): N 115.074 115.074 114.760 0.314 RESID 86 (S): HA 5.298 5.298 5.041 0.257 RESID 86 (S): C 172.621 172.621 172.236 0.385 RESID 86 (S): CA 56.852 56.852 56.732 0.120 RESID 86 (S): CB 65.893 65.893 66.140 -0.247 RESID 86 (S): H 8.166 8.166 7.198 0.968 RESID 87 (L): N 124.037 124.037 121.727 2.310 RESID 87 (L): HA 4.546 4.546 4.539 0.007 RESID 87 (L): C 172.624 172.624 174.524 -1.900 RESID 87 (L): CA 54.054 54.054 54.718 -0.664 RESID 87 (L): CB 45.297 45.297 46.506 -1.209 RESID 87 (L): H 8.874 8.874 9.017 -0.143 RESID 88 (K): N 126.211 126.211 126.416 -0.205 RESID 88 (K): HA 5.377 5.377 5.233 0.144 RESID 88 (K): C 175.184 175.184 175.353 -0.169 RESID 88 (K): CA 55.626 55.626 55.309 0.316 RESID 88 (K): CB 33.740 33.740 33.352 0.388 RESID 88 (K): H 8.681 8.681 8.768 -0.087 RESID 89 (V): N 113.995 113.995 120.339 -6.344 RESID 89 (V): HA 5.316 5.316 5.034 0.282 RESID 89 (V): C 174.931 174.931 174.596 0.335 RESID 89 (V): CA 57.727 57.727 58.808 -1.081 RESID 89 (V): CB 37.167 37.167 36.086 1.081 RESID 89 (V): H 8.614 8.614 9.047 -0.433 RESID 90 (T): N 110.896 110.896 114.392 -3.496 RESID 90 (T): HA 4.356 4.356 4.638 -0.282 RESID 90 (T): C 173.950 173.950 175.309 -1.359 RESID 90 (T): CA 60.794 60.794 59.918 0.876 RESID 90 (T): CB 67.685 67.685 68.187 -0.502 RESID 90 (T): H 8.329 8.329 8.289 0.040 RESID 91 (P): HA 4.148 4.148 4.254 -0.106 RESID 91 (P): C 176.265 176.265 178.107 -1.842 RESID 91 (P): CA 66.409 66.409 65.211 1.198 RESID 91 (P): CB 32.068 32.068 31.338 0.730 RESID 92 (S): N 106.310 106.310 111.750 -5.440 RESID 92 (S): HA 4.469 4.469 4.339 0.130 RESID 92 (S): C 173.883 173.883 174.575 -0.692 RESID 92 (S): CA 57.301 57.301 57.927 -0.626 RESID 92 (S): CB 63.470 63.470 63.141 0.330 RESID 92 (S): H 7.636 7.636 8.004 -0.368 RESID 93 (H): N 127.779 127.779 124.806 2.973 RESID 93 (H): HA 4.383 4.383 4.543 -0.160 RESID 93 (H): C 173.836 173.836 172.941 0.895 RESID 93 (H): CA 55.722 55.722 54.744 0.978 RESID 93 (H): CB 33.069 33.069 29.975 3.094 RESID 93 (H): H 8.035 8.035 7.614 0.421 RESID 94 (P): HA 4.266 4.266 4.289 -0.023 RESID 94 (P): C 175.370 175.370 175.170 0.200 RESID 94 (P): CA 62.587 62.587 62.524 0.063 RESID 94 (P): CB 32.600 32.600 31.800 0.800 RESID 95 (V): N 127.151 127.151 122.986 4.165 RESID 95 (V): HA 4.364 4.364 4.352 0.012 RESID 95 (V): C 174.196 174.196 175.751 -1.555 RESID 95 (V): CA 61.493 61.493 60.774 0.719 RESID 95 (V): CB 34.238 34.238 33.562 0.676 RESID 95 (V): H 9.618 9.618 8.865 0.753 RESID 96 (L): N 130.214 130.214 129.033 1.181 RESID 96 (L): HA 3.929 3.929 4.204 -0.275 RESID 96 (L): C 174.013 174.013 175.041 -1.028 RESID 96 (L): CA 54.977 54.977 54.126 0.851 RESID 96 (L): CB 40.168 40.168 41.832 -1.664 RESID 96 (L): H 8.563 8.563 8.479 0.084 RESID 97 (L): N 128.193 128.193 127.168 1.025 RESID 97 (L): HA 5.549 5.549 5.196 0.353 RESID 97 (L): C 176.507 176.507 175.347 1.160 RESID 97 (L): CA 52.530 52.530 53.411 -0.881 RESID 97 (L): CB 45.894 45.894 45.076 0.818 RESID 97 (L): H 8.817 8.817 8.952 -0.135 RESID 98 (F): N 118.850 118.850 124.218 -5.368 RESID 98 (F): HA 4.825 4.825 5.108 -0.283 RESID 98 (F): C 175.879 175.879 174.973 0.906 RESID 98 (F): CA 56.573 56.573 57.066 -0.493 RESID 98 (F): CB 39.816 39.816 39.673 0.143 RESID 98 (F): H 8.029 8.029 8.288 -0.259 RESID 99 (R): N 131.780 131.780 128.325 3.455 RESID 99 (R): HA 4.349 4.349 4.213 0.136 RESID 99 (R): C 173.886 173.886 174.850 -0.964 RESID 99 (R): CA 55.670 55.670 54.408 1.262 RESID 99 (R): CB 31.427 31.427 29.207 2.220 RESID 99 (R): H 8.293 8.293 8.179 0.114 RESID 100 (D): N 122.005 122.005 118.246 3.759 RESID 100 (D): HA 4.140 4.140 3.997 0.143 RESID 100 (D): C 174.790 174.790 174.948 -0.158 RESID 100 (D): CA 54.491 54.491 54.926 -0.435 RESID 100 (D): CB 39.085 39.085 40.906 -1.821 RESID 100 (D): H 8.079 8.079 7.635 0.444 RESID 101 (G): N 104.639 104.639 102.773 1.866 RESID 101 (G): C 172.482 172.482 172.012 0.470 RESID 101 (G): CA 43.322 43.322 44.057 -0.735 RESID 101 (G): H 5.574 5.574 6.820 -1.246 RESID 102 (L): N 120.747 120.747 122.132 -1.385 RESID 102 (L): HA 4.612 4.612 4.520 0.092 RESID 102 (L): C 177.127 177.127 176.489 0.638 RESID 102 (L): CA 55.166 55.166 54.997 0.169 RESID 102 (L): CB 41.706 41.706 41.453 0.253 RESID 102 (L): H 8.180 8.180 8.579 -0.399 RESID 103 (Q): N 122.509 122.509 120.705 1.804 RESID 103 (Q): HA 4.365 4.365 4.492 -0.127 RESID 103 (Q): C 173.389 173.389 173.032 0.357 RESID 103 (Q): CA 54.601 54.601 53.980 0.621 RESID 103 (Q): CB 33.163 33.163 31.461 1.702 RESID 103 (Q): H 8.769 8.769 8.074 0.695 RESID 104 (W): N 123.852 123.852 121.973 1.879 RESID 104 (W): HA 5.022 5.022 5.461 -0.439 RESID 104 (W): C 176.621 176.621 175.917 0.704 RESID 104 (W): CA 55.603 55.603 55.978 -0.375 RESID 104 (W): CB 29.791 29.791 31.390 -1.599 RESID 104 (W): H 8.424 8.424 8.600 -0.176 RESID 105 (V): N 128.055 128.055 123.324 4.731 RESID 105 (V): HA 4.619 4.619 4.587 0.032 RESID 105 (V): C 173.117 173.117 174.120 -1.003 RESID 105 (V): CA 59.144 59.144 58.598 0.546 RESID 105 (V): CB 36.577 36.577 35.575 1.002 RESID 105 (V): H 9.514 9.514 9.076 0.438 RESID 106 (P): HA 4.073 4.073 4.520 -0.447 RESID 106 (P): C 177.975 177.975 177.882 0.093 RESID 106 (P): CA 63.186 63.186 62.605 0.581 RESID 106 (P): CB 32.288 32.288 32.047 0.241 RESID 107 (A): N 126.217 126.217 127.812 -1.595 RESID 107 (A): HA 3.912 3.912 3.973 -0.061 RESID 107 (A): C 178.663 178.663 178.852 -0.189 RESID 107 (A): CA 55.744 55.744 54.665 1.079 RESID 107 (A): CB 19.902 19.902 18.577 1.325 RESID 107 (A): H 8.580 8.580 8.502 0.078 RESID 108 (A): N 114.533 114.533 119.405 -4.872 RESID 108 (A): HA 3.943 3.943 4.090 -0.147 RESID 108 (A): C 178.282 178.282 178.760 -0.478 RESID 108 (A): CA 54.047 54.047 54.127 -0.080 RESID 108 (A): CB 19.190 19.190 19.063 0.127 RESID 108 (A): H 8.445 8.445 7.738 0.707 RESID 109 (E): N 115.391 115.391 115.376 0.015 RESID 109 (E): HA 4.238 4.238 4.513 -0.275 RESID 109 (E): C 176.332 176.332 176.039 0.293 RESID 109 (E): CA 55.541 55.541 55.781 -0.240 RESID 109 (E): CB 30.400 30.400 31.150 -0.750 RESID 109 (E): H 8.442 8.442 8.115 0.327 RESID 110 (V): N 123.841 123.841 120.717 3.124 RESID 110 (V): HA 3.702 3.702 4.052 -0.350 RESID 110 (V): C 174.370 174.370 175.701 -1.331 RESID 110 (V): CA 63.731 63.731 63.509 0.222 RESID 110 (V): CB 31.337 31.337 32.092 -0.755 RESID 110 (V): H 7.415 7.415 7.412 0.003 RESID 111 (K): N 127.429 127.429 126.266 1.163 RESID 111 (K): HA 4.859 4.859 4.801 0.058 RESID 111 (K): C 173.545 173.545 174.102 -0.557 RESID 111 (K): CA 52.966 52.966 52.447 0.519 RESID 111 (K): CB 33.950 33.950 32.932 1.018 RESID 111 (K): H 9.357 9.357 9.235 0.122 RESID 112 (P): HA 3.947 3.947 4.391 -0.444 RESID 112 (P): C 177.352 177.352 177.426 -0.074 RESID 112 (P): CA 63.794 63.794 64.148 -0.354 RESID 112 (P): CB 30.987 30.987 31.173 -0.186 RESID 113 (G): N 114.201 114.201 113.294 0.907 RESID 113 (G): C 175.631 175.631 174.463 1.168 RESID 113 (G): CA 45.040 45.040 44.720 0.320 RESID 113 (G): H 8.959 8.959 8.622 0.337 RESID 114 (D): N 120.196 120.196 120.421 -0.225 RESID 114 (D): HA 4.793 4.793 4.762 0.031 RESID 114 (D): C 174.294 174.294 174.940 -0.646 RESID 114 (D): CA 55.690 55.690 54.755 0.934 RESID 114 (D): CB 42.859 42.859 42.398 0.461 RESID 114 (D): H 7.969 7.969 7.827 0.142 RESID 115 (V): N 118.255 118.255 119.490 -1.235 RESID 115 (V): HA 4.633 4.633 5.005 -0.372 RESID 115 (V): C 174.847 174.847 174.593 0.254 RESID 115 (V): CA 61.329 61.329 60.884 0.445 RESID 115 (V): CB 34.050 34.050 34.275 -0.225 RESID 115 (V): H 9.226 9.226 8.317 0.909 RESID 116 (V): N 126.711 126.711 129.545 -2.834 RESID 116 (V): HA 4.610 4.610 4.940 -0.330 RESID 116 (V): C 175.688 175.688 175.421 0.267 RESID 116 (V): CA 60.962 60.962 60.333 0.629 RESID 116 (V): CB 33.333 33.333 34.541 -1.208 RESID 116 (V): H 8.953 8.953 9.245 -0.292 RESID 117 (V): N 127.277 127.277 125.716 1.561 RESID 117 (V): HA 4.421 4.421 4.776 -0.355 RESID 117 (V): C 175.254 175.254 175.690 -0.436 RESID 117 (V): CA 62.522 62.522 62.056 0.466 RESID 117 (V): CB 32.997 32.997 32.502 0.495 RESID 117 (V): H 8.095 8.095 8.938 -0.843 RESID 118 (G): N 114.178 114.178 114.216 -0.038 RESID 118 (G): C 172.131 172.131 171.986 0.145 RESID 118 (G): CA 43.859 43.859 45.929 -2.070 RESID 118 (G): H 8.672 8.672 9.182 -0.510 RESID 119 (V): N 115.050 115.050 119.690 -4.640 RESID 119 (V): HA 4.710 4.710 4.584 0.126 RESID 119 (V): C 176.094 176.094 174.483 1.611 RESID 119 (V): CA 59.556 59.556 59.928 -0.372 RESID 119 (V): CB 33.825 33.825 35.768 -1.943 RESID 119 (V): H 8.878 8.878 7.503 1.375 RESID 120 (R): N 122.088 122.088 124.207 -2.119 RESID 120 (R): HA 4.083 4.083 4.321 -0.238 RESID 120 (R): CA 57.109 57.109 57.254 -0.145 RESID 120 (R): CB 30.333 30.333 30.007 0.326 RESID 120 (R): H 8.074 8.074 9.001 -0.927 RESID 122 (E): HA 3.847 3.847 4.046 -0.199 RESID 122 (E): C 177.588 177.588 177.960 -0.372 RESID 122 (E): CA 58.484 58.484 58.796 -0.312 RESID 122 (E): CB 29.328 29.328 28.642 0.686 RESID 123 (V): N 117.684 117.684 119.044 -1.360 RESID 123 (V): HA 3.552 3.552 4.054 -0.502 RESID 123 (V): C 176.621 176.621 178.437 -1.816 RESID 123 (V): CA 64.512 64.512 64.770 -0.258 RESID 123 (V): CB 31.373 31.373 31.315 0.058 RESID 123 (V): H 7.478 7.478 7.565 -0.087 RESID 124 (L): HA 3.541 3.541 4.089 -0.548 RESID 124 (L): CA 56.172 56.172 56.831 -0.659 RESID 124 (L): CB 41.018 41.018 41.914 -0.896 RESID 125 (R): N 115.731 115.731 116.371 -0.640 RESID 125 (R): HA 4.079 4.079 4.188 -0.109 RESID 125 (R): CA 56.395 56.395 55.668 0.727 RESID 125 (R): CB 30.616 30.616 29.735 0.881 RESID 125 (R): H 7.309 7.309 8.099 -0.790 RESID 128 (I): HA 4.259 4.259 4.392 -0.133 RESID 128 (I): C 175.364 175.364 173.871 1.493 RESID 128 (I): CA 60.258 60.258 59.044 1.214 RESID 128 (I): CB 39.468 39.468 42.154 -2.686 RESID 129 (I): N 124.348 124.348 122.805 1.543 RESID 129 (I): HA 4.134 4.134 4.531 -0.397 RESID 129 (I): C 175.405 175.405 175.079 0.326 RESID 129 (I): CA 61.037 61.037 61.298 -0.261 RESID 129 (I): CB 38.665 38.665 38.206 0.459 RESID 129 (I): H 8.144 8.144 8.251 -0.107 RESID 130 (S): N 119.415 119.415 121.130 -1.715 RESID 130 (S): HA 4.556 4.556 4.565 -0.009 RESID 130 (S): C 173.783 173.783 172.916 0.867 RESID 130 (S): CA 57.557 57.557 58.288 -0.731 RESID 130 (S): CB 64.702 64.702 64.239 0.463 RESID 130 (S): H 8.042 8.042 8.504 -0.462 RESID 131 (K): N 122.113 122.113 125.357 -3.244 RESID 131 (K): HA 4.251 4.251 4.497 -0.246 RESID 131 (K): CA 57.112 57.112 56.205 0.907 RESID 131 (K): CB 33.030 33.030 32.672 0.358 RESID 131 (K): H 8.188 8.188 8.260 -0.072 RESID 132 (G): N 110.137 110.137 111.312 -1.175 RESID 132 (G): C 173.028 173.028 173.950 -0.922 RESID 132 (G): CA 45.721 45.721 45.262 0.459 RESID 132 (G): H 8.434 8.434 8.816 -0.382 RESID 133 (E): N 121.480 121.480 118.898 2.582 RESID 133 (E): HA 4.260 4.260 4.572 -0.312 RESID 133 (E): C 175.341 175.341 174.700 0.641 RESID 133 (E): CA 55.948 55.948 55.387 0.561 RESID 133 (E): CB 30.426 30.426 31.659 -1.233 RESID 133 (E): H 7.586 7.586 8.068 -0.482 RESID 134 (L): HA 4.506 4.506 4.923 -0.417 RESID 134 (L): C 175.688 175.688 175.267 0.421 RESID 134 (L): CA 54.483 54.483 53.661 0.822 RESID 134 (L): CB 42.588 42.588 45.410 -2.822 RESID 135 (E): N 122.400 122.400 118.811 3.589 RESID 135 (E): HA 4.086 4.086 4.515 -0.429 RESID 135 (E): C 173.258 173.258 174.353 -1.095 RESID 135 (E): CA 54.246 54.246 55.171 -0.925 RESID 135 (E): CB 33.148 33.148 33.927 -0.779 RESID 135 (E): H 8.459 8.459 8.638 -0.179 RESID 136 (F): N 123.681 123.681 118.454 5.227 RESID 136 (F): HA 4.888 4.888 5.617 -0.729 RESID 136 (F): C 175.369 175.369 174.329 1.040 RESID 136 (F): CA 55.810 55.810 55.671 0.139 RESID 136 (F): CB 39.621 39.621 41.457 -1.836 RESID 136 (F): H 8.176 8.176 7.910 0.266 RESID 137 (H): N 124.198 124.198 118.430 5.768 RESID 137 (H): HA 4.656 4.656 4.891 -0.235 RESID 137 (H): C 174.401 174.401 174.100 0.301 RESID 137 (H): CA 54.621 54.621 55.232 -0.611 RESID 137 (H): CB 34.658 34.658 33.903 0.755 RESID 137 (H): H 9.385 9.385 8.997 0.388 RESID 138 (E): N 125.695 125.695 124.456 1.239 RESID 138 (E): HA 4.596 4.596 4.927 -0.331 RESID 138 (E): C 176.395 176.395 175.814 0.581 RESID 138 (E): CA 56.986 56.986 55.574 1.412 RESID 138 (E): CB 31.092 31.092 31.055 0.037 RESID 138 (E): H 8.687 8.687 8.892 -0.205 RESID 139 (V): N 125.638 125.638 127.784 -2.146 RESID 139 (V): HA 4.041 4.041 4.059 -0.018 RESID 139 (V): C 176.776 176.776 175.585 1.191 RESID 139 (V): CA 63.541 63.541 63.524 0.017 RESID 139 (V): CB 31.861 31.861 31.968 -0.107 RESID 139 (V): H 9.167 9.167 8.573 0.594 RESID 140 (S): N 127.375 127.375 123.600 3.775 RESID 140 (S): HA 4.505 4.505 4.391 0.114 RESID 140 (S): C 174.469 174.469 174.557 -0.088 RESID 140 (S): CA 59.725 59.725 59.397 0.328 RESID 140 (S): CB 64.262 64.262 63.683 0.579 RESID 140 (S): H 9.574 9.574 8.995 0.579 RESID 141 (S): N 112.596 112.596 114.073 -1.477 RESID 141 (S): HA 4.499 4.499 4.772 -0.273 RESID 141 (S): C 171.496 171.496 172.060 -0.564 RESID 141 (S): CA 58.020 58.020 57.828 0.192 RESID 141 (S): CB 64.809 64.809 66.268 -1.459 RESID 141 (S): H 7.633 7.633 7.550 0.083 RESID 142 (V): N 120.003 120.003 117.592 2.411 RESID 142 (V): HA 5.085 5.085 5.389 -0.304 RESID 142 (V): C 174.988 174.988 174.608 0.380 RESID 142 (V): CA 61.126 61.126 60.006 1.120 RESID 142 (V): CB 35.465 35.465 35.769 -0.304 RESID 142 (V): H 8.332 8.332 8.402 -0.070 RESID 143 (R): N 122.539 122.539 122.901 -0.362 RESID 143 (R): HA 4.728 4.728 4.760 -0.032 RESID 143 (R): C 173.524 173.524 174.163 -0.639 RESID 143 (R): CA 54.768 54.768 54.555 0.213 RESID 143 (R): CB 33.835 33.835 33.891 -0.056 RESID 143 (R): H 8.437 8.437 8.692 -0.255 RESID 144 (I): N 122.940 122.940 123.368 -0.428 RESID 144 (I): HA 4.741 4.741 4.874 -0.133 RESID 144 (I): C 176.564 176.564 176.422 0.142 RESID 144 (I): CA 60.667 60.667 61.295 -0.628 RESID 144 (I): CB 38.329 38.329 39.037 -0.708 RESID 144 (I): H 8.398 8.398 8.534 -0.136 RESID 145 (I): N 122.362 122.362 122.156 0.206 RESID 145 (I): HA 4.671 4.671 4.722 -0.051 RESID 145 (I): C 175.094 175.094 174.702 0.392 RESID 145 (I): CA 59.016 59.016 59.255 -0.239 RESID 145 (I): CB 41.387 41.387 42.164 -0.777 RESID 145 (I): H 9.176 9.176 9.178 -0.002 RESID 146 (D): N 122.990 122.990 126.206 -3.216 RESID 146 (D): HA 4.560 4.560 5.031 -0.471 RESID 146 (D): C 175.190 175.190 175.716 -0.526 RESID 146 (D): CA 55.437 55.437 54.852 0.585 RESID 146 (D): CB 41.088 41.088 39.828 1.260 RESID 146 (D): H 8.390 8.390 8.686 -0.296 RESID 147 (Y): N 125.108 125.108 124.082 1.026 RESID 147 (Y): HA 4.520 4.520 4.293 0.227 RESID 147 (Y): C 174.060 174.060 175.936 -1.876 RESID 147 (Y): CA 59.911 59.911 59.535 0.376 RESID 147 (Y): CB 42.677 42.677 38.986 3.691 RESID 147 (Y): H 8.396 8.396 7.934 0.462 RESID 148 (N): N 118.814 118.814 115.908 2.906 RESID 148 (N): HA 4.491 4.491 4.425 0.066 RESID 148 (N): C 173.649 173.649 173.593 0.056 RESID 148 (N): CA 53.953 53.953 54.667 -0.714 RESID 148 (N): CB 37.436 37.436 37.955 -0.519 RESID 148 (N): H 8.863 8.863 8.245 0.618 RESID 149 (N): N 116.893 116.893 115.974 0.919 RESID 149 (N): HA 4.122 4.122 4.891 -0.769 RESID 149 (N): C 173.934 173.934 173.548 0.386 RESID 149 (N): CA 51.636 51.636 51.546 0.090 RESID 149 (N): CB 40.339 40.339 41.459 -1.120 RESID 149 (N): H 7.585 7.585 7.726 -0.141 RESID 150 (W): N 120.709 120.709 120.358 0.351 RESID 150 (W): HA 4.678 4.678 5.127 -0.449 RESID 150 (W): C 177.334 177.334 176.257 1.077 RESID 150 (W): CA 57.233 57.233 57.853 -0.620 RESID 150 (W): CB 31.258 31.258 30.231 1.027 RESID 150 (W): H 9.263 9.263 8.364 0.899 RESID 151 (V): N 123.128 123.128 116.110 7.018 RESID 151 (V): HA 4.979 4.979 5.157 -0.178 RESID 151 (V): C 174.470 174.470 174.430 0.040 RESID 151 (V): CA 59.841 59.841 59.180 0.661 RESID 151 (V): CB 33.993 33.993 34.611 -0.619 RESID 151 (V): H 9.823 9.823 9.246 0.577 RESID 152 (Y): N 116.381 116.381 119.428 -3.047 RESID 152 (Y): HA 5.641 5.641 5.690 -0.049 RESID 152 (Y): C 175.174 175.174 173.801 1.373 RESID 152 (Y): CA 56.937 56.937 54.733 2.204 RESID 152 (Y): CB 46.572 46.572 42.036 4.536 RESID 152 (Y): H 8.845 8.845 9.336 -0.491 RESID 153 (D): N 115.132 115.132 120.141 -5.009 RESID 153 (D): HA 4.942 4.942 4.893 0.049 RESID 153 (D): CA 53.483 53.483 53.210 0.273 RESID 153 (D): CB 45.493 45.493 45.587 -0.094 RESID 153 (D): H 9.159 9.159 8.965 0.194 RESID 154 (L): N 125.403 125.403 125.243 0.160 RESID 154 (L): HA 4.769 4.769 4.699 0.070 RESID 154 (L): C 174.350 174.350 175.326 -0.976 RESID 154 (L): CA 53.766 53.766 53.780 -0.014 RESID 154 (L): CB 44.007 44.007 43.012 0.995 RESID 154 (L): H 7.726 7.726 8.794 -1.068 RESID 155 (V): N 123.814 123.814 127.652 -3.838 RESID 155 (V): HA 3.325 3.325 4.097 -0.772 RESID 155 (V): C 171.326 171.326 174.632 -3.306 RESID 155 (V): CA 65.594 65.594 62.356 3.238 RESID 155 (V): CB 31.323 31.323 32.287 -0.964 RESID 155 (V): H 7.987 7.987 8.959 -0.972 RESID 156 (I): N 129.817 129.817 127.556 2.261 RESID 156 (I): HA 4.590 4.590 4.646 -0.056 RESID 156 (I): CA 56.221 56.221 56.599 -0.378 RESID 156 (I): CB 37.152 37.152 37.314 -0.162 RESID 156 (I): H 8.405 8.405 8.970 -0.565 RESID 157 (P): HA 3.960 3.960 4.300 -0.340 RESID 157 (P): C 177.753 177.753 177.180 0.573 RESID 157 (P): CA 64.867 64.867 64.554 0.313 RESID 157 (P): CB 32.242 32.242 31.720 0.522 RESID 158 (E): N 114.041 114.041 119.648 -5.607 RESID 158 (E): HA 3.798 3.798 3.989 -0.191 RESID 158 (E): C 177.331 177.331 176.780 0.551 RESID 158 (E): CA 60.352 60.352 58.786 1.566 RESID 158 (E): CB 29.790 29.790 29.666 0.124 RESID 158 (E): H 8.514 8.514 8.600 -0.086 RESID 159 (T): HA 4.293 4.293 4.226 0.067 RESID 159 (T): CA 61.164 61.164 61.532 -0.368 RESID 159 (T): CB 69.357 69.357 70.253 -0.896 RESID 160 (H): HA 4.558 4.558 4.270 0.288 RESID 160 (H): CA 56.471 56.471 57.666 -1.195 RESID 160 (H): CB 26.949 26.949 26.701 0.247 RESID 161 (N): N 112.009 112.009 113.390 -1.381 RESID 161 (N): HA 5.495 5.495 5.681 -0.186 RESID 161 (N): C 172.784 172.784 173.019 -0.235 RESID 161 (N): CA 53.627 53.627 52.357 1.270 RESID 161 (N): CB 43.014 43.014 42.941 0.073 RESID 161 (N): H 7.409 7.409 7.590 -0.181 RESID 162 (F): N 117.936 117.936 115.822 2.114 RESID 162 (F): HA 5.669 5.669 5.311 0.358 RESID 162 (F): C 172.062 172.062 172.894 -0.832 RESID 162 (F): CA 55.767 55.767 56.113 -0.346 RESID 162 (F): CB 42.015 42.015 42.054 -0.039 RESID 162 (F): H 9.122 9.122 9.058 0.064 RESID 163 (I): N 118.944 118.944 121.137 -2.193 RESID 163 (I): HA 4.525 4.525 4.718 -0.193 RESID 163 (I): C 175.944 175.944 175.811 0.133 RESID 163 (I): CA 60.419 60.419 59.539 0.879 RESID 163 (I): CB 39.099 39.099 39.523 -0.424 RESID 163 (I): H 8.138 8.138 8.197 -0.059 RESID 164 (A): N 130.875 130.875 129.397 1.478 RESID 164 (A): HA 4.626 4.626 4.940 -0.314 RESID 164 (A): C 176.524 176.524 176.800 -0.276 RESID 164 (A): CA 50.869 50.869 49.414 1.455 RESID 164 (A): CB 18.245 18.245 19.152 -0.907 RESID 164 (A): H 8.855 8.855 8.481 0.374 RESID 165 (P): HA 4.055 4.055 4.226 -0.171 RESID 165 (P): C 175.696 175.696 176.429 -0.733 RESID 165 (P): CA 65.412 65.412 64.840 0.572 RESID 165 (P): CB 31.471 31.471 31.966 -0.495 RESID 166 (N): N 110.242 110.242 113.442 -3.200 RESID 166 (N): HA 4.406 4.406 4.661 -0.255 RESID 166 (N): C 175.829 175.829 176.261 -0.432 RESID 166 (N): CA 51.700 51.700 53.249 -1.549 RESID 166 (N): CB 36.810 36.810 37.491 -0.681 RESID 166 (N): H 7.110 7.110 8.014 -0.904 RESID 167 (G): N 107.896 107.896 107.846 0.050 RESID 167 (G): C 174.016 174.016 174.364 -0.348 RESID 167 (G): CA 44.914 44.914 44.904 0.010 RESID 167 (G): H 8.382 8.382 7.996 0.386 RESID 168 (L): N 118.313 118.313 122.198 -3.885 RESID 168 (L): HA 4.056 4.056 4.482 -0.426 RESID 168 (L): C 175.183 175.183 176.484 -1.301 RESID 168 (L): CA 55.870 55.870 54.720 1.150 RESID 168 (L): CB 40.912 40.912 43.029 -2.117 RESID 168 (L): H 7.253 7.253 7.901 -0.648 RESID 169 (V): HA 4.140 4.140 4.232 -0.092 RESID 169 (V): C 175.014 175.014 175.147 -0.133 RESID 169 (V): CA 62.028 62.028 62.914 -0.886 RESID 169 (V): CB 31.514 31.514 31.608 -0.094 RESID 170 (L): N 130.247 130.247 126.166 4.081 RESID 170 (L): HA 4.730 4.730 5.038 -0.308 RESID 170 (L): CA 53.221 53.221 53.149 0.072 RESID 170 (L): CB 41.853 41.853 44.163 -2.310 RESID 170 (L): H 8.994 8.994 8.953 0.041 RESID 171 (H): HA 4.565 4.565 5.113 -0.548 RESID 171 (H): CA 55.528 55.528 54.009 1.519 RESID 172 (N): N 125.325 125.325 123.513 1.812 RESID 172 (N): HA 4.714 4.714 4.799 -0.085 RESID 172 (N): CA 55.849 55.849 54.919 0.930 RESID 172 (N): H 7.857 7.857 8.658 -0.801 N HA C CA CB H RESID 3 (A): -4.899 -0.167 0.336 0.274 2.358 -0.355 RESID 4 (R): -5.504 -0.072 -5.110 -0.759 1.618 -0.672 RESID 5 (D): -2.996 -0.245 0.536 -0.830 -1.706 0.439 RESID 6 (T): 1.402 -0.493 -0.659 1.114 0.243 0.115 RESID 7 (E): 3.749 -0.265 0.099 0.046 0.307 -0.399 RESID 8 (V): -4.147 0.016 -0.086 -0.382 -1.141 0.137 RESID 9 (Y): -7.145 0.226 0.448 0.459 0.877 -1.819 RESID 10 (Y): 0.581 0.145 -0.987 -0.014 -0.423 -0.827 RESID 11 (E): -1.309 0.154 0.786 -1.553 -0.169 0.564 RESID 12 (N): 3.367 -0.397 4.632 1.633 0.176 -0.337 RESID 13 (D): -5.177 -0.232 ----- -1.621 0.498 -0.133 RESID 14 (T): ----- 0.595 0.554 -2.732 2.146 ----- RESID 15 (V): 3.090 -0.148 0.514 0.328 -1.827 1.095 RESID 16 (P): ----- -0.453 -0.139 -0.439 0.775 ----- RESID 17 (H): -2.762 -0.525 -1.169 -0.575 -2.877 -0.510 RESID 18 (M): -3.879 0.072 0.561 -0.339 0.365 -0.687 RESID 19 (E): -4.198 0.017 0.002 -0.509 -0.947 -0.866 RESID 20 (S): 0.834 -0.000 0.108 -0.619 0.624 0.051 RESID 21 (I): -5.910 0.450 -0.762 -2.732 0.338 -0.045 RESID 22 (E): 2.246 -0.419 -0.942 -0.124 0.968 -0.856 RESID 23 (E): 4.095 -0.292 0.121 0.564 -0.750 -0.450 RESID 24 (M): 2.905 -0.396 -0.067 2.420 0.494 0.403 RESID 25 (Y): -2.000 -0.354 -0.524 0.491 1.252 -0.272 RESID 26 (S): -0.616 -0.111 0.677 -0.364 0.406 -0.043 RESID 27 (K): -0.479 -0.070 0.334 0.016 0.172 0.556 RESID 28 (Y): -0.613 -0.312 -0.060 2.883 -0.164 0.333 RESID 29 (A): 4.600 -0.135 2.088 0.195 -0.341 0.851 RESID 30 (S): -1.610 -0.178 -1.128 -0.172 -0.285 -0.505 RESID 31 (M): -1.168 -0.108 -0.695 -0.302 1.515 -0.984 RESID 32 (N): 0.790 -0.083 0.635 0.426 0.323 0.449 RESID 33 (G): 1.349 ----- -2.681 -0.310 ----- 0.129 RESID 34 (E): -6.851 -0.134 -0.163 -1.298 2.031 -0.837 RESID 35 (L): 0.386 0.134 -0.603 0.292 0.164 0.369 RESID 36 (P): ----- 0.354 0.844 0.420 -0.915 ----- RESID 37 (F): 5.636 -0.363 -2.764 0.845 1.225 0.274 RESID 38 (D): 6.851 -0.553 -0.927 -0.340 -1.563 0.520 RESID 39 (N): 5.974 -0.024 -0.305 0.100 -0.981 -0.918 RESID 40 (G): 4.626 ----- 0.864 -0.221 ----- 0.672 RESID 41 (Y): 7.367 -0.320 -1.239 0.121 0.520 0.261 RESID 42 (A): 0.002 0.515 1.266 -0.200 1.407 0.166 RESID 43 (V): 0.314 -0.159 0.140 -0.810 0.408 0.055 RESID 44 (P): ----- -0.371 -0.639 0.189 0.380 ----- RESID 45 (L): -7.464 -0.336 -1.203 -1.036 1.203 -1.087 RESID 46 (D): -0.861 -0.004 -0.751 0.006 0.094 -0.378 RESID 47 (N): 0.256 -0.010 -0.877 -0.320 0.235 -0.583 RESID 48 (V): 1.217 -0.402 -0.231 0.487 0.255 0.300 RESID 49 (F): -0.937 -0.352 0.193 0.224 -0.700 -0.137 RESID 50 (V): -2.917 0.234 1.029 -1.116 -0.927 -0.230 RESID 51 (Y): -6.303 0.110 0.733 0.917 1.630 0.489 RESID 52 (T): -5.651 0.032 -2.222 0.173 -0.320 -0.137 RESID 53 (L): 4.027 -0.270 0.169 -0.159 -0.645 0.221 RESID 54 (D): 1.080 0.006 -0.392 -1.005 -0.017 -0.049 RESID 55 (I): -0.889 -0.381 0.110 2.591 0.820 0.011 RESID 56 (A): 0.581 0.029 0.264 0.515 -0.391 0.018 RESID 57 (S): -2.411 -0.101 1.027 -0.511 0.924 -1.225 RESID 58 (G): 2.754 ----- -0.595 0.644 ----- 0.398 RESID 59 (E): -0.843 -0.362 -0.581 1.860 0.477 -0.054 RESID 60 (I): -1.248 0.756 -0.928 -1.819 0.430 -0.372 RESID 61 (K): -3.130 -0.003 -0.314 -0.297 0.422 -0.341 RESID 62 (K): -0.546 -0.242 0.874 0.375 -0.973 -0.158 RESID 63 (T): 0.771 -0.023 -1.020 0.102 -1.161 0.089 RESID 64 (R): -0.619 -0.355 1.312 1.203 1.184 -1.135 RESID 65 (A): -1.852 0.027 0.371 -0.116 0.216 -0.572 RESID 66 (S): -2.955 0.001 1.006 0.031 -0.007 0.217 RESID 67 (Y): 1.137 -0.180 -0.923 1.265 0.993 -0.144 RESID 68 (I): -0.217 0.278 -1.615 -0.910 1.026 -0.042 RESID 69 (Y): 1.676 0.547 0.225 -0.654 0.705 -0.189 RESID 70 (R): -0.659 -0.269 -1.299 -0.036 -0.064 -0.235 RESID 71 (E): -4.288 -0.105 -0.702 0.373 -0.778 -0.953 RESID 72 (K): 3.352 0.052 0.421 0.586 -0.283 0.812 RESID 73 (V): 0.056 0.066 -0.072 -0.094 0.942 -0.419 RESID 74 (E): -0.780 -0.137 2.206 2.604 0.855 -0.524 RESID 75 (K): -0.584 -0.019 0.877 0.357 0.820 0.590 RESID 76 (L): -7.371 -0.171 0.432 -1.147 -1.710 -0.786 RESID 77 (I): -2.106 -0.341 0.232 -0.734 -1.963 0.067 RESID 78 (E): -1.883 -0.161 -0.225 -0.060 0.293 0.357 RESID 79 (I): 2.763 -0.187 -0.068 0.340 0.454 0.528 RESID 80 (K): 0.407 -0.375 0.319 0.856 -1.831 -0.150 RESID 81 (L): 0.150 0.283 2.251 0.127 -1.244 -0.636 RESID 82 (S): 1.748 -0.057 -0.981 0.108 -0.362 0.797 RESID 83 (S): -0.832 -0.147 -0.065 -1.148 -0.180 -0.593 RESID 84 (G): -0.477 ----- 0.126 -0.322 ----- 0.086 RESID 85 (Y): -2.425 -0.092 0.301 0.251 -0.707 -0.853 RESID 86 (S): 0.314 0.257 0.385 0.120 -0.247 0.968 RESID 87 (L): 2.310 0.007 -1.900 -0.664 -1.209 -0.143 RESID 88 (K): -0.205 0.144 -0.169 0.316 0.388 -0.087 RESID 89 (V): -6.344 0.282 0.335 -1.081 1.081 -0.433 RESID 90 (T): -3.496 -0.282 -1.359 0.876 -0.502 0.040 RESID 91 (P): ----- -0.106 -1.842 1.198 0.730 ----- RESID 92 (S): -5.440 0.130 -0.692 -0.626 0.330 -0.368 RESID 93 (H): 2.973 -0.160 0.895 0.978 3.094 0.421 RESID 94 (P): ----- -0.023 0.200 0.063 0.800 ----- RESID 95 (V): 4.165 0.012 -1.555 0.719 0.676 0.753 RESID 96 (L): 1.181 -0.275 -1.028 0.851 -1.664 0.084 RESID 97 (L): 1.025 0.353 1.160 -0.881 0.818 -0.135 RESID 98 (F): -5.368 -0.283 0.906 -0.493 0.143 -0.259 RESID 99 (R): 3.455 0.136 -0.964 1.262 2.220 0.114 RESID 100 (D): 3.759 0.143 -0.158 -0.435 -1.821 0.444 RESID 101 (G): 1.866 ----- 0.470 -0.735 ----- -1.246 RESID 102 (L): -1.385 0.092 0.638 0.169 0.253 -0.399 RESID 103 (Q): 1.804 -0.127 0.357 0.621 1.702 0.695 RESID 104 (W): 1.879 -0.439 0.704 -0.375 -1.599 -0.176 RESID 105 (V): 4.731 0.032 -1.003 0.546 1.002 0.438 RESID 106 (P): ----- -0.447 0.093 0.581 0.241 ----- RESID 107 (A): -1.595 -0.061 -0.189 1.079 1.325 0.078 RESID 108 (A): -4.872 -0.147 -0.478 -0.080 0.127 0.707 RESID 109 (E): 0.015 -0.275 0.293 -0.240 -0.750 0.327 RESID 110 (V): 3.124 -0.350 -1.331 0.222 -0.755 0.003 RESID 111 (K): 1.163 0.058 -0.557 0.519 1.018 0.122 RESID 112 (P): ----- -0.444 -0.074 -0.354 -0.186 ----- RESID 113 (G): 0.907 ----- 1.168 0.320 ----- 0.337 RESID 114 (D): -0.225 0.031 -0.646 0.934 0.461 0.142 RESID 115 (V): -1.235 -0.372 0.254 0.445 -0.225 0.909 RESID 116 (V): -2.834 -0.330 0.267 0.629 -1.208 -0.292 RESID 117 (V): 1.561 -0.355 -0.436 0.466 0.495 -0.843 RESID 118 (G): -0.038 ----- 0.145 -2.070 ----- -0.510 RESID 119 (V): -4.640 0.126 1.611 -0.372 -1.943 1.375 RESID 120 (R): -2.119 -0.238 ----- -0.145 0.326 -0.927 RESID 122 (E): ----- -0.199 -0.372 -0.312 0.686 ----- RESID 123 (V): -1.360 -0.502 -1.816 -0.258 0.058 -0.087 RESID 124 (L): ----- -0.548 ----- -0.659 -0.896 ----- RESID 125 (R): -0.640 -0.109 ----- 0.727 0.881 -0.790 RESID 128 (I): ----- -0.133 1.493 1.214 -2.686 ----- RESID 129 (I): 1.543 -0.397 0.326 -0.261 0.459 -0.107 RESID 130 (S): -1.715 -0.009 0.867 -0.731 0.463 -0.462 RESID 131 (K): -3.244 -0.246 ----- 0.907 0.358 -0.072 RESID 132 (G): -1.175 ----- -0.922 0.459 ----- -0.382 RESID 133 (E): 2.582 -0.312 0.641 0.561 -1.233 -0.482 RESID 134 (L): ----- -0.417 0.421 0.822 -2.822 ----- RESID 135 (E): 3.589 -0.429 -1.095 -0.925 -0.779 -0.179 RESID 136 (F): 5.227 -0.729 1.040 0.139 -1.836 0.266 RESID 137 (H): 5.768 -0.235 0.301 -0.611 0.755 0.388 RESID 138 (E): 1.239 -0.331 0.581 1.412 0.037 -0.205 RESID 139 (V): -2.146 -0.018 1.191 0.017 -0.107 0.594 RESID 140 (S): 3.775 0.114 -0.088 0.328 0.579 0.579 RESID 141 (S): -1.477 -0.273 -0.564 0.192 -1.459 0.083 RESID 142 (V): 2.411 -0.304 0.380 1.120 -0.304 -0.070 RESID 143 (R): -0.362 -0.032 -0.639 0.213 -0.056 -0.255 RESID 144 (I): -0.428 -0.133 0.142 -0.628 -0.708 -0.136 RESID 145 (I): 0.206 -0.051 0.392 -0.239 -0.777 -0.002 RESID 146 (D): -3.216 -0.471 -0.526 0.585 1.260 -0.296 RESID 147 (Y): 1.026 0.227 -1.876 0.376 3.691 0.462 RESID 148 (N): 2.906 0.066 0.056 -0.714 -0.519 0.618 RESID 149 (N): 0.919 -0.769 0.386 0.090 -1.120 -0.141 RESID 150 (W): 0.351 -0.449 1.077 -0.620 1.027 0.899 RESID 151 (V): 7.018 -0.178 0.040 0.661 -0.619 0.577 RESID 152 (Y): -3.047 -0.049 1.373 2.204 4.536 -0.491 RESID 153 (D): -5.009 0.049 ----- 0.273 -0.094 0.194 RESID 154 (L): 0.160 0.070 -0.976 -0.014 0.995 -1.068 RESID 155 (V): -3.838 -0.772 -3.306 3.238 -0.964 -0.972 RESID 156 (I): 2.261 -0.056 ----- -0.378 -0.162 -0.565 RESID 157 (P): ----- -0.340 0.573 0.313 0.522 ----- RESID 158 (E): -5.607 -0.191 0.551 1.566 0.124 -0.086 RESID 159 (T): ----- 0.067 ----- -0.368 -0.896 ----- RESID 160 (H): ----- 0.288 ----- -1.195 0.247 ----- RESID 161 (N): -1.381 -0.186 -0.235 1.270 0.073 -0.181 RESID 162 (F): 2.114 0.358 -0.832 -0.346 -0.039 0.064 RESID 163 (I): -2.193 -0.193 0.133 0.879 -0.424 -0.059 RESID 164 (A): 1.478 -0.314 -0.276 1.455 -0.907 0.374 RESID 165 (P): ----- -0.171 -0.733 0.572 -0.495 ----- RESID 166 (N): -3.200 -0.255 -0.432 -1.549 -0.681 -0.904 RESID 167 (G): 0.050 ----- -0.348 0.010 ----- 0.386 RESID 168 (L): -3.885 -0.426 -1.301 1.150 -2.117 -0.648 RESID 169 (V): ----- -0.092 -0.133 -0.886 -0.094 ----- RESID 170 (L): 4.081 -0.308 ----- 0.072 -2.310 0.041 RESID 171 (H): ----- -0.548 ----- 1.519 ----- ----- RESID 172 (N): 1.812 -0.085 ----- 0.930 ----- -0.801 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 150 Average Difference: 0.244 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 177 Average Difference: 0.108 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 156 Average Difference: 0.091 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 168 Average Difference: -0.107 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 157 Average Difference: -0.023 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 150 Average Difference: 0.082 +/- 0.545 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.667 -0.864 RESID 2 (F): HA 5.594 5.594 5.251 0.343 RESID 2 (F): C 176.334 176.334 174.900 1.434 RESID 2 (F): CA 54.534 54.534 55.553 -1.019 RESID 2 (F): CB 42.569 42.569 43.054 -0.485 RESID 2 (F): H 9.028 9.028 8.645 0.383 RESID 3 (A): N 117.936 117.936 122.697 -4.761 RESID 3 (A): HA 4.203 4.203 4.455 -0.252 RESID 3 (A): C 179.467 179.467 179.074 0.393 RESID 3 (A): CA 53.158 53.158 52.815 0.343 RESID 3 (A): CB 21.790 21.790 19.482 2.308 RESID 3 (A): H 8.153 8.153 8.670 -0.517 RESID 4 (R): N 117.304 117.304 122.561 -5.257 RESID 4 (R): HA 4.126 4.126 4.186 -0.060 RESID 4 (R): C 172.291 172.291 177.523 -5.232 RESID 4 (R): CA 58.125 58.125 59.078 -0.953 RESID 4 (R): CB 31.551 31.551 29.919 1.632 RESID 4 (R): H 8.087 8.087 8.677 -0.590 RESID 5 (D): N 114.648 114.648 118.258 -3.610 RESID 5 (D): HA 4.624 4.624 4.786 -0.162 RESID 5 (D): C 176.340 176.340 176.562 -0.222 RESID 5 (D): CA 52.670 52.670 53.973 -1.303 RESID 5 (D): CB 39.353 39.353 41.032 -1.679 RESID 5 (D): H 8.575 8.575 8.421 0.154 RESID 6 (T): N 119.375 119.375 118.586 0.789 RESID 6 (T): HA 3.892 3.892 4.294 -0.402 RESID 6 (T): C 173.480 173.480 174.254 -0.774 RESID 6 (T): CA 64.915 64.915 64.160 0.755 RESID 6 (T): CB 69.832 69.832 69.478 0.354 RESID 6 (T): H 7.839 7.839 7.595 0.244 RESID 7 (E): N 129.415 129.415 126.509 2.906 RESID 7 (E): HA 4.365 4.365 4.692 -0.327 RESID 7 (E): C 175.101 175.101 175.165 -0.064 RESID 7 (E): CA 56.940 56.940 56.440 0.500 RESID 7 (E): CB 30.968 30.968 30.904 0.064 RESID 7 (E): H 8.486 8.486 8.893 -0.407 RESID 8 (V): N 115.414 115.414 120.000 -4.586 RESID 8 (V): HA 4.591 4.591 4.555 0.036 RESID 8 (V): C 173.395 173.395 173.546 -0.151 RESID 8 (V): CA 60.165 60.165 61.172 -1.007 RESID 8 (V): CB 35.368 35.368 37.012 -1.644 RESID 8 (V): H 8.822 8.822 8.704 0.118 RESID 9 (Y): N 120.860 120.860 125.759 -4.899 RESID 9 (Y): HA 5.606 5.606 5.613 -0.007 RESID 9 (Y): C 174.443 174.443 174.477 -0.034 RESID 9 (Y): CA 56.104 56.104 56.152 -0.048 RESID 9 (Y): CB 41.601 41.601 41.823 -0.222 RESID 9 (Y): H 7.022 7.022 8.792 -1.770 RESID 10 (Y): N 123.826 123.826 123.096 0.730 RESID 10 (Y): HA 5.107 5.107 5.046 0.061 RESID 10 (Y): C 171.645 171.645 172.518 -0.873 RESID 10 (Y): CA 55.883 55.883 56.188 -0.305 RESID 10 (Y): CB 39.757 39.757 40.606 -0.849 RESID 10 (Y): H 8.238 8.238 8.424 -0.186 RESID 11 (E): N 117.049 117.049 118.669 -1.620 RESID 11 (E): HA 5.202 5.202 5.202 0.000 RESID 11 (E): C 175.621 175.621 174.905 0.716 RESID 11 (E): CA 53.583 53.583 54.832 -1.249 RESID 11 (E): CB 33.741 33.741 34.230 -0.489 RESID 11 (E): H 9.475 9.475 9.111 0.364 RESID 12 (N): N 124.309 124.309 121.664 2.645 RESID 12 (N): HA 5.083 5.083 5.405 -0.322 RESID 12 (N): C 178.865 178.865 174.496 4.369 RESID 12 (N): CA 54.681 54.681 53.541 1.140 RESID 12 (N): CB 42.562 42.562 42.185 0.377 RESID 12 (N): H 8.557 8.557 8.692 -0.135 RESID 13 (D): N 118.202 118.202 127.352 -9.150 RESID 13 (D): HA 4.196 4.196 4.449 -0.253 RESID 13 (D): CA 53.719 53.719 55.446 -1.727 RESID 13 (D): CB 40.520 40.520 40.084 0.436 RESID 13 (D): H 9.156 9.156 9.372 -0.216 RESID 14 (T): HA 4.447 4.447 3.884 0.563 RESID 14 (T): C 173.920 173.920 173.570 0.350 RESID 14 (T): CA 61.183 61.183 63.515 -2.332 RESID 14 (T): CB 70.379 70.379 68.028 2.351 RESID 15 (V): N 123.244 123.244 119.759 3.485 RESID 15 (V): HA 4.418 4.418 4.558 -0.140 RESID 15 (V): C 173.932 173.932 172.988 0.944 RESID 15 (V): CA 59.552 59.552 58.731 0.821 RESID 15 (V): CB 33.700 33.700 35.045 -1.345 RESID 15 (V): H 8.813 8.813 7.466 1.347 RESID 16 (P): HA 4.415 4.415 4.928 -0.513 RESID 16 (P): C 175.734 175.734 175.215 0.519 RESID 16 (P): CA 62.178 62.178 61.490 0.688 RESID 16 (P): CB 33.102 33.102 32.855 0.248 RESID 17 (H): N 118.014 118.014 118.325 -0.311 RESID 17 (H): HA 4.254 4.254 4.700 -0.446 RESID 17 (H): C 172.199 172.199 173.746 -1.547 RESID 17 (H): CA 54.860 54.860 55.083 -0.223 RESID 17 (H): CB 31.029 31.029 33.098 -2.069 RESID 17 (H): H 8.403 8.403 8.458 -0.055 RESID 18 (M): N 120.500 120.500 124.517 -4.017 RESID 18 (M): HA 5.456 5.456 5.363 0.093 RESID 18 (M): C 174.777 174.777 174.169 0.608 RESID 18 (M): CA 55.153 55.153 55.017 0.136 RESID 18 (M): CB 34.844 34.844 34.287 0.557 RESID 18 (M): H 8.018 8.018 8.735 -0.717 RESID 19 (E): N 119.849 119.849 124.580 -4.731 RESID 19 (E): HA 4.818 4.818 4.790 0.028 RESID 19 (E): C 174.613 174.613 174.679 -0.066 RESID 19 (E): CA 54.070 54.070 54.497 -0.427 RESID 19 (E): CB 31.905 31.905 32.743 -0.838 RESID 19 (E): H 8.171 8.171 8.863 -0.692 RESID 20 (S): N 115.550 115.550 114.769 0.781 RESID 20 (S): HA 4.633 4.633 4.546 0.087 RESID 20 (S): C 176.247 176.247 176.127 0.120 RESID 20 (S): CA 58.311 58.311 59.111 -0.800 RESID 20 (S): CB 64.446 64.446 63.727 0.719 RESID 20 (S): H 8.758 8.758 8.712 0.046 RESID 21 (I): N 121.052 121.052 126.973 -5.921 RESID 21 (I): HA 4.077 4.077 3.657 0.420 RESID 21 (I): C 175.552 175.552 176.353 -0.801 RESID 21 (I): CA 60.815 60.815 63.423 -2.608 RESID 21 (I): CB 38.198 38.198 37.799 0.399 RESID 21 (I): H 8.835 8.835 8.755 0.080 RESID 22 (E): N 120.365 120.365 118.382 1.983 RESID 22 (E): HA 3.592 3.592 3.983 -0.391 RESID 22 (E): C 178.128 178.128 179.039 -0.911 RESID 22 (E): CA 59.058 59.058 59.206 -0.148 RESID 22 (E): CB 29.760 29.760 28.780 0.980 RESID 22 (E): H 7.234 7.234 8.061 -0.827 RESID 23 (E): N 123.307 123.307 119.804 3.503 RESID 23 (E): HA 3.969 3.969 4.220 -0.251 RESID 23 (E): C 178.824 178.824 178.768 0.056 RESID 23 (E): CA 59.207 59.207 58.779 0.428 RESID 23 (E): CB 29.233 29.233 29.716 -0.483 RESID 23 (E): H 7.569 7.569 8.181 -0.612 RESID 24 (M): N 122.370 122.370 119.440 2.930 RESID 24 (M): HA 3.897 3.897 4.253 -0.356 RESID 24 (M): C 177.832 177.832 178.218 -0.386 RESID 24 (M): CA 60.181 60.181 58.070 2.111 RESID 24 (M): CB 32.355 32.355 31.722 0.633 RESID 24 (M): H 8.068 8.068 7.553 0.515 RESID 25 (Y): N 118.892 118.892 120.566 -1.674 RESID 25 (Y): HA 3.698 3.698 4.050 -0.352 RESID 25 (Y): C 176.770 176.770 177.319 -0.549 RESID 25 (Y): CA 62.577 62.577 62.157 0.420 RESID 25 (Y): CB 39.512 39.512 38.145 1.367 RESID 25 (Y): H 8.677 8.677 8.800 -0.123 RESID 26 (S): N 112.843 112.843 114.370 -1.527 RESID 26 (S): HA 4.006 4.006 4.155 -0.149 RESID 26 (S): C 177.237 177.237 176.523 0.714 RESID 26 (S): CA 61.683 61.683 61.417 0.266 RESID 26 (S): CB 62.995 62.995 62.842 0.153 RESID 26 (S): H 8.145 8.145 7.890 0.255 RESID 27 (K): N 121.857 121.857 122.151 -0.294 RESID 27 (K): HA 3.806 3.806 3.923 -0.117 RESID 27 (K): C 179.315 179.315 178.926 0.389 RESID 27 (K): CA 59.341 59.341 59.531 -0.190 RESID 27 (K): CB 32.216 32.216 32.324 -0.108 RESID 27 (K): H 7.801 7.801 7.906 -0.105 RESID 28 (Y): N 117.347 117.347 118.361 -1.014 RESID 28 (Y): HA 3.974 3.974 4.153 -0.179 RESID 28 (Y): C 178.072 178.072 177.918 0.154 RESID 28 (Y): CA 63.495 63.495 60.980 2.515 RESID 28 (Y): CB 37.825 37.825 38.154 -0.329 RESID 28 (Y): H 7.996 7.996 8.077 -0.081 RESID 29 (A): N 126.231 126.231 121.305 4.926 RESID 29 (A): HA 3.791 3.791 4.060 -0.269 RESID 29 (A): C 181.180 181.180 179.135 2.045 RESID 29 (A): CA 55.167 55.167 54.778 0.389 RESID 29 (A): CB 17.622 17.622 18.040 -0.418 RESID 29 (A): H 9.434 9.434 8.716 0.718 RESID 30 (S): N 111.894 111.894 112.927 -1.033 RESID 30 (S): HA 4.062 4.062 4.261 -0.199 RESID 30 (S): C 174.893 174.893 176.081 -1.188 RESID 30 (S): CA 61.078 61.078 60.695 0.383 RESID 30 (S): CB 62.944 62.944 63.217 -0.272 RESID 30 (S): H 7.204 7.204 7.880 -0.676 RESID 31 (M): N 118.043 118.043 119.536 -1.493 RESID 31 (M): HA 4.210 4.210 4.379 -0.169 RESID 31 (M): C 176.955 176.955 177.693 -0.738 RESID 31 (M): CA 58.001 58.001 58.005 -0.004 RESID 31 (M): CB 35.017 35.017 33.970 1.047 RESID 31 (M): H 6.932 6.932 7.646 -0.714 RESID 32 (N): N 115.159 115.159 115.524 -0.365 RESID 32 (N): HA 4.787 4.787 4.884 -0.097 RESID 32 (N): C 176.257 176.257 175.445 0.812 RESID 32 (N): CA 53.266 53.266 52.795 0.471 RESID 32 (N): CB 39.912 39.912 39.529 0.383 RESID 32 (N): H 8.651 8.651 8.246 0.405 RESID 33 (G): N 110.477 110.477 108.415 2.062 RESID 33 (G): C 169.958 169.958 172.641 -2.683 RESID 33 (G): CA 44.388 44.388 44.770 -0.382 RESID 33 (G): H 7.592 7.592 7.344 0.248 RESID 34 (E): N 113.563 113.563 120.268 -6.705 RESID 34 (E): HA 5.028 5.028 5.213 -0.185 RESID 34 (E): C 175.936 175.936 176.002 -0.066 RESID 34 (E): CA 54.112 54.112 55.498 -1.386 RESID 34 (E): CB 34.125 34.125 32.470 1.655 RESID 34 (E): H 7.595 7.595 8.466 -0.871 RESID 35 (L): N 125.347 125.347 124.763 0.584 RESID 35 (L): HA 5.102 5.102 4.981 0.121 RESID 35 (L): C 174.253 174.253 174.343 -0.090 RESID 35 (L): CA 52.102 52.102 51.765 0.337 RESID 35 (L): CB 43.977 43.977 44.784 -0.807 RESID 35 (L): H 9.367 9.367 9.089 0.278 RESID 36 (P): HA 4.371 4.371 3.275 1.096 RESID 36 (P): C 176.558 176.558 175.559 0.999 RESID 36 (P): CA 63.039 63.039 62.342 0.697 RESID 36 (P): CB 31.452 31.452 32.043 -0.591 RESID 37 (F): N 126.409 126.409 121.715 4.694 RESID 37 (F): HA 4.288 4.288 4.616 -0.328 RESID 37 (F): C 173.457 173.457 176.347 -2.890 RESID 37 (F): CA 57.970 57.970 56.988 0.982 RESID 37 (F): CB 43.043 43.043 41.910 1.133 RESID 37 (F): H 8.238 8.238 8.047 0.191 RESID 38 (D): N 127.811 127.811 121.715 6.096 RESID 38 (D): HA 3.798 3.798 4.314 -0.516 RESID 38 (D): C 175.643 175.643 176.603 -0.960 RESID 38 (D): CA 56.400 56.400 56.707 -0.307 RESID 38 (D): CB 39.306 39.306 40.752 -1.446 RESID 38 (D): H 8.458 8.458 7.985 0.473 RESID 39 (N): N 121.911 121.911 114.965 6.946 RESID 39 (N): HA 4.937 4.937 4.969 -0.032 RESID 39 (N): C 174.420 174.420 174.821 -0.401 RESID 39 (N): CA 53.242 53.242 53.176 0.066 RESID 39 (N): CB 39.184 39.184 40.875 -1.691 RESID 39 (N): H 7.967 7.967 9.083 -1.116 RESID 40 (G): N 110.954 110.954 106.444 4.510 RESID 40 (G): C 172.869 172.869 171.953 0.916 RESID 40 (G): CA 45.774 45.774 45.908 -0.135 RESID 40 (G): H 8.536 8.536 7.758 0.778 RESID 41 (Y): N 126.116 126.116 119.817 6.299 RESID 41 (Y): HA 5.242 5.242 5.483 -0.241 RESID 41 (Y): C 172.543 172.543 173.705 -1.162 RESID 41 (Y): CA 57.343 57.343 57.074 0.269 RESID 41 (Y): CB 44.523 44.523 43.932 0.591 RESID 41 (Y): H 8.745 8.745 8.527 0.218 RESID 42 (A): N 120.696 120.696 120.942 -0.246 RESID 42 (A): HA 5.957 5.957 5.392 0.565 RESID 42 (A): C 176.157 176.157 174.896 1.261 RESID 42 (A): CA 50.071 50.071 50.256 -0.185 RESID 42 (A): CB 24.628 24.628 23.249 1.379 RESID 42 (A): H 9.509 9.509 9.353 0.156 RESID 43 (V): N 120.797 120.797 120.727 0.070 RESID 43 (V): HA 4.808 4.808 4.985 -0.177 RESID 43 (V): C 174.184 174.184 174.020 0.164 RESID 43 (V): CA 57.765 57.765 58.069 -0.304 RESID 43 (V): CB 35.832 35.832 35.210 0.622 RESID 43 (V): H 9.009 9.009 8.773 0.236 RESID 44 (P): HA 4.293 4.293 4.580 -0.287 RESID 44 (P): C 175.112 175.112 175.835 -0.723 RESID 44 (P): CA 62.372 62.372 62.590 -0.218 RESID 44 (P): CB 32.388 32.388 31.911 0.477 RESID 45 (L): N 117.422 117.422 124.574 -7.152 RESID 45 (L): HA 4.105 4.105 4.339 -0.234 RESID 45 (L): C 175.115 175.115 176.188 -1.073 RESID 45 (L): CA 53.075 53.075 53.889 -0.813 RESID 45 (L): CB 44.323 44.323 43.270 1.053 RESID 45 (L): H 7.239 7.239 8.196 -0.957 RESID 46 (D): N 120.030 120.030 120.359 -0.329 RESID 46 (D): HA 4.648 4.648 4.622 0.026 RESID 46 (D): C 175.048 175.048 175.574 -0.526 RESID 46 (D): CA 53.397 53.397 53.302 0.095 RESID 46 (D): CB 43.053 43.053 42.969 0.084 RESID 46 (D): H 7.998 7.998 8.303 -0.305 RESID 47 (N): N 120.126 120.126 119.655 0.471 RESID 47 (N): HA 4.027 4.027 3.954 0.073 RESID 47 (N): C 172.880 172.880 173.498 -0.618 RESID 47 (N): CA 54.059 54.059 54.182 -0.123 RESID 47 (N): CB 38.245 38.245 37.815 0.430 RESID 47 (N): H 8.182 8.182 8.701 -0.519 RESID 48 (V): N 118.757 118.757 116.707 2.050 RESID 48 (V): HA 4.513 4.513 4.706 -0.193 RESID 48 (V): C 174.644 174.644 174.214 0.430 RESID 48 (V): CA 62.134 62.134 60.873 1.262 RESID 48 (V): CB 32.769 32.769 33.819 -1.050 RESID 48 (V): H 7.875 7.875 7.489 0.386 RESID 49 (F): N 125.701 125.701 125.443 0.258 RESID 49 (F): HA 5.141 5.141 5.645 -0.504 RESID 49 (F): C 174.588 174.588 174.462 0.126 RESID 49 (F): CA 56.307 56.307 56.104 0.203 RESID 49 (F): CB 42.885 42.885 42.996 -0.112 RESID 49 (F): H 9.091 9.091 9.213 -0.122 RESID 50 (V): N 111.497 111.497 114.697 -3.200 RESID 50 (V): HA 4.792 4.792 4.862 -0.070 RESID 50 (V): C 175.105 175.105 174.190 0.915 RESID 50 (V): CA 58.748 58.748 59.930 -1.182 RESID 50 (V): CB 34.786 34.786 35.853 -1.067 RESID 50 (V): H 8.945 8.945 9.242 -0.297 RESID 51 (Y): N 118.900 118.900 125.250 -6.350 RESID 51 (Y): HA 5.153 5.153 5.191 -0.038 RESID 51 (Y): C 174.963 174.963 174.648 0.315 RESID 51 (Y): CA 58.434 58.434 57.609 0.825 RESID 51 (Y): CB 40.458 40.458 38.799 1.659 RESID 51 (Y): H 9.307 9.307 9.232 0.075 RESID 52 (T): N 115.444 115.444 121.997 -6.553 RESID 52 (T): HA 4.646 4.646 4.565 0.081 RESID 52 (T): C 170.084 170.084 172.350 -2.266 RESID 52 (T): CA 59.514 59.514 59.526 -0.012 RESID 52 (T): CB 70.842 70.842 71.922 -1.080 RESID 52 (T): H 9.094 9.094 9.212 -0.118 RESID 53 (L): N 128.005 128.005 126.315 1.690 RESID 53 (L): HA 4.849 4.849 4.998 -0.149 RESID 53 (L): C 175.438 175.438 175.763 -0.325 RESID 53 (L): CA 53.344 53.344 53.649 -0.305 RESID 53 (L): CB 45.361 45.361 44.845 0.516 RESID 53 (L): H 8.769 8.769 8.491 0.278 RESID 54 (D): N 127.245 127.245 127.773 -0.528 RESID 54 (D): HA 4.803 4.803 4.777 0.026 RESID 54 (D): C 176.380 176.380 176.514 -0.134 RESID 54 (D): CA 52.635 52.635 53.368 -0.733 RESID 54 (D): CB 41.425 41.425 41.223 0.202 RESID 54 (D): H 8.862 8.862 8.896 -0.034 RESID 55 (I): N 123.723 123.723 124.805 -1.082 RESID 55 (I): HA 3.550 3.550 3.858 -0.308 RESID 55 (I): C 176.745 176.745 176.629 0.116 RESID 55 (I): CA 64.418 64.418 62.145 2.272 RESID 55 (I): CB 37.910 37.910 36.905 1.005 RESID 55 (I): H 8.411 8.411 8.270 0.141 RESID 56 (A): N 122.180 122.180 121.209 0.971 RESID 56 (A): HA 4.197 4.197 4.308 -0.111 RESID 56 (A): C 178.897 178.897 178.911 -0.014 RESID 56 (A): CA 54.531 54.531 53.855 0.676 RESID 56 (A): CB 18.680 18.680 19.378 -0.698 RESID 56 (A): H 8.176 8.176 7.917 0.259 RESID 57 (S): N 109.857 109.857 111.903 -2.046 RESID 57 (S): HA 4.494 4.494 4.611 -0.117 RESID 57 (S): C 176.008 176.008 174.936 1.072 RESID 57 (S): CA 58.195 58.195 57.889 0.306 RESID 57 (S): CB 65.489 65.489 64.615 0.874 RESID 57 (S): H 7.524 7.524 7.886 -0.362 RESID 58 (G): N 113.073 113.073 110.806 2.267 RESID 58 (G): C 173.226 173.226 174.537 -1.311 RESID 58 (G): CA 45.959 45.959 45.943 0.016 RESID 58 (G): H 8.529 8.529 8.443 0.086 RESID 59 (E): N 119.049 119.049 119.563 -0.514 RESID 59 (E): HA 4.358 4.358 4.535 -0.177 RESID 59 (E): C 175.149 175.149 175.726 -0.577 RESID 59 (E): CA 56.564 56.564 54.747 1.817 RESID 59 (E): CB 32.141 32.141 31.522 0.619 RESID 59 (E): H 7.716 7.716 7.737 -0.021 RESID 60 (I): N 123.022 123.022 124.284 -1.262 RESID 60 (I): HA 5.020 5.020 4.517 0.503 RESID 60 (I): C 175.430 175.430 176.182 -0.752 RESID 60 (I): CA 59.819 59.819 61.875 -2.056 RESID 60 (I): CB 38.821 38.821 38.307 0.514 RESID 60 (I): H 8.270 8.270 8.620 -0.350 RESID 61 (K): N 123.337 123.337 126.704 -3.367 RESID 61 (K): HA 4.784 4.784 4.873 -0.089 RESID 61 (K): C 173.959 173.959 174.224 -0.265 RESID 61 (K): CA 54.059 54.059 54.529 -0.470 RESID 61 (K): CB 35.950 35.950 35.698 0.252 RESID 61 (K): H 8.608 8.608 9.036 -0.428 RESID 62 (K): N 120.975 120.975 121.702 -0.727 RESID 62 (K): HA 5.009 5.009 5.174 -0.165 RESID 62 (K): C 176.663 176.663 176.315 0.348 RESID 62 (K): CA 55.296 55.296 55.563 -0.267 RESID 62 (K): CB 34.274 34.274 34.230 0.044 RESID 62 (K): H 8.377 8.377 8.499 -0.122 RESID 63 (T): N 119.210 119.210 117.595 1.615 RESID 63 (T): HA 4.789 4.789 4.825 -0.036 RESID 63 (T): C 171.618 171.618 172.581 -0.963 RESID 63 (T): CA 60.560 60.560 60.656 -0.096 RESID 63 (T): CB 70.354 70.354 71.138 -0.784 RESID 63 (T): H 9.161 9.161 9.134 0.027 RESID 64 (R): N 123.382 123.382 121.674 1.708 RESID 64 (R): HA 4.334 4.334 5.189 -0.855 RESID 64 (R): C 176.315 176.315 174.721 1.594 RESID 64 (R): CA 56.264 56.264 54.709 1.555 RESID 64 (R): CB 31.797 31.797 32.699 -0.902 RESID 64 (R): H 7.681 7.681 8.481 -0.800 RESID 65 (A): N 123.625 123.625 124.664 -1.039 RESID 65 (A): HA 4.729 4.729 4.805 -0.076 RESID 65 (A): C 176.171 176.171 175.632 0.539 RESID 65 (A): CA 50.258 50.258 50.114 0.144 RESID 65 (A): CB 20.725 20.725 21.235 -0.510 RESID 65 (A): H 7.712 7.712 8.388 -0.676 RESID 66 (S): N 114.972 114.972 117.591 -2.619 RESID 66 (S): HA 4.431 4.431 4.219 0.212 RESID 66 (S): C 174.716 174.716 173.525 1.191 RESID 66 (S): CA 59.415 59.415 59.279 0.136 RESID 66 (S): CB 64.509 64.509 63.602 0.907 RESID 66 (S): H 8.722 8.722 8.450 0.272 RESID 67 (Y): N 114.592 114.592 113.697 0.895 RESID 67 (Y): HA 5.009 5.009 4.994 0.015 RESID 67 (Y): C 172.925 172.925 174.159 -1.234 RESID 67 (Y): CA 56.689 56.689 55.820 0.869 RESID 67 (Y): CB 41.056 41.056 40.276 0.780 RESID 67 (Y): H 6.904 6.904 7.024 -0.120 RESID 68 (I): N 118.500 118.500 118.420 0.080 RESID 68 (I): HA 5.028 5.028 4.367 0.661 RESID 68 (I): C 173.774 173.774 175.247 -1.473 RESID 68 (I): CA 59.757 59.757 60.996 -1.239 RESID 68 (I): CB 40.456 40.456 39.187 1.269 RESID 68 (I): H 8.740 8.740 8.722 0.018 RESID 69 (Y): N 128.743 128.743 125.810 2.933 RESID 69 (Y): HA 5.947 5.947 5.501 0.446 RESID 69 (Y): C 173.785 173.785 173.471 0.314 RESID 69 (Y): CA 55.555 55.555 56.557 -1.002 RESID 69 (Y): CB 43.769 43.769 43.148 0.621 RESID 69 (Y): H 9.214 9.214 9.344 -0.130 RESID 70 (R): N 122.730 122.730 122.379 0.351 RESID 70 (R): HA 5.215 5.215 5.403 -0.188 RESID 70 (R): C 172.672 172.672 173.661 -0.989 RESID 70 (R): CA 53.893 53.893 54.282 -0.389 RESID 70 (R): CB 34.568 34.568 35.002 -0.434 RESID 70 (R): H 8.670 8.670 8.682 -0.012 RESID 71 (E): N 115.712 115.712 118.378 -2.666 RESID 71 (E): HA 4.787 4.787 4.756 0.031 RESID 71 (E): C 173.914 173.914 174.092 -0.178 RESID 71 (E): CA 54.946 54.946 55.125 -0.179 RESID 71 (E): CB 33.208 33.208 33.599 -0.391 RESID 71 (E): H 8.130 8.130 9.030 -0.900 RESID 72 (K): N 125.480 125.480 121.660 3.820 RESID 72 (K): HA 4.271 4.271 4.199 0.072 RESID 72 (K): C 176.524 176.524 175.860 0.664 RESID 72 (K): CA 56.247 56.247 55.545 0.702 RESID 72 (K): CB 32.695 32.695 32.941 -0.246 RESID 72 (K): H 8.631 8.631 8.329 0.302 RESID 73 (V): N 118.481 118.481 119.740 -1.259 RESID 73 (V): HA 4.605 4.605 4.595 0.010 RESID 73 (V): C 174.990 174.990 175.292 -0.302 RESID 73 (V): CA 59.921 59.921 60.104 -0.183 RESID 73 (V): CB 36.292 36.292 35.366 0.926 RESID 73 (V): H 8.097 8.097 8.476 -0.379 RESID 74 (E): N 120.820 120.820 122.263 -1.443 RESID 74 (E): HA 4.208 4.208 4.445 -0.237 RESID 74 (E): C 177.494 177.494 176.555 0.939 RESID 74 (E): CA 59.862 59.862 57.400 2.462 RESID 74 (E): CB 31.060 31.060 30.127 0.933 RESID 74 (E): H 8.321 8.321 8.704 -0.383 RESID 75 (K): N 117.911 117.911 119.943 -2.032 RESID 75 (K): HA 5.233 5.233 4.914 0.319 RESID 75 (K): C 175.100 175.100 175.074 0.026 RESID 75 (K): CA 55.133 55.133 55.346 -0.214 RESID 75 (K): CB 36.248 36.248 33.923 2.325 RESID 75 (K): H 7.897 7.897 7.625 0.272 RESID 76 (L): N 116.247 116.247 124.644 -8.397 RESID 76 (L): HA 4.502 4.502 4.718 -0.216 RESID 76 (L): C 174.565 174.565 174.452 0.113 RESID 76 (L): CA 52.510 52.510 53.600 -1.090 RESID 76 (L): CB 45.587 45.587 47.406 -1.819 RESID 76 (L): H 8.211 8.211 8.664 -0.453 RESID 77 (I): N 119.377 119.377 120.904 -1.527 RESID 77 (I): HA 4.515 4.515 4.792 -0.277 RESID 77 (I): C 174.611 174.611 174.164 0.447 RESID 77 (I): CA 59.306 59.306 60.044 -0.738 RESID 77 (I): CB 37.990 37.990 40.751 -2.760 RESID 77 (I): H 9.119 9.119 9.004 0.115 RESID 78 (E): N 126.373 126.373 127.777 -1.404 RESID 78 (E): HA 4.984 4.984 5.169 -0.185 RESID 78 (E): C 175.253 175.253 175.297 -0.044 RESID 78 (E): CA 54.562 54.562 54.676 -0.114 RESID 78 (E): CB 32.412 32.412 32.445 -0.033 RESID 78 (E): H 9.290 9.290 8.709 0.581 RESID 79 (I): N 131.308 131.308 127.990 3.318 RESID 79 (I): HA 4.494 4.494 4.759 -0.265 RESID 79 (I): C 174.702 174.702 174.723 -0.021 RESID 79 (I): CA 60.736 60.736 60.169 0.567 RESID 79 (I): CB 39.745 39.745 39.924 -0.179 RESID 79 (I): H 9.425 9.425 9.048 0.377 RESID 80 (K): N 127.244 127.244 126.950 0.294 RESID 80 (K): HA 4.706 4.706 5.169 -0.463 RESID 80 (K): C 175.915 175.915 175.658 0.257 RESID 80 (K): CA 55.745 55.745 55.085 0.660 RESID 80 (K): CB 33.514 33.514 35.086 -1.572 RESID 80 (K): H 8.694 8.694 8.784 -0.090 RESID 81 (L): N 122.828 122.828 123.749 -0.921 RESID 81 (L): HA 5.339 5.339 5.054 0.285 RESID 81 (L): C 180.194 180.194 177.904 2.290 RESID 81 (L): CA 53.341 53.341 53.348 -0.007 RESID 81 (L): CB 43.783 43.783 44.885 -1.102 RESID 81 (L): H 8.525 8.525 9.139 -0.614 RESID 82 (S): N 120.136 120.136 117.738 2.398 RESID 82 (S): HA 4.136 4.136 4.246 -0.110 RESID 82 (S): C 174.725 174.725 175.601 -0.876 RESID 82 (S): CA 61.236 61.236 60.926 0.310 RESID 82 (S): CB 62.671 62.671 62.970 -0.299 RESID 82 (S): H 9.685 9.685 9.090 0.595 RESID 83 (S): N 113.367 113.367 114.264 -0.897 RESID 83 (S): HA 4.285 4.285 4.509 -0.224 RESID 83 (S): C 175.532 175.532 175.647 -0.115 RESID 83 (S): CA 57.503 57.503 58.649 -1.146 RESID 83 (S): CB 63.300 63.300 63.663 -0.362 RESID 83 (S): H 7.569 7.569 8.137 -0.568 RESID 84 (G): N 109.143 109.143 110.196 -1.053 RESID 84 (G): C 173.852 173.852 173.910 -0.058 RESID 84 (G): CA 44.914 44.914 45.326 -0.412 RESID 84 (G): H 8.071 8.071 8.017 0.054 RESID 85 (Y): N 119.419 119.419 122.259 -2.840 RESID 85 (Y): HA 4.666 4.666 4.578 0.088 RESID 85 (Y): C 173.825 173.825 174.121 -0.296 RESID 85 (Y): CA 57.055 57.055 58.267 -1.212 RESID 85 (Y): CB 39.769 39.769 40.234 -0.465 RESID 85 (Y): H 6.740 6.740 7.614 -0.874 RESID 86 (S): N 115.074 115.074 119.638 -4.564 RESID 86 (S): HA 5.298 5.298 5.423 -0.125 RESID 86 (S): C 172.621 172.621 172.855 -0.234 RESID 86 (S): CA 56.852 56.852 56.230 0.622 RESID 86 (S): CB 65.893 65.893 66.075 -0.182 RESID 86 (S): H 8.166 8.166 7.666 0.500 RESID 87 (L): N 124.037 124.037 124.159 -0.122 RESID 87 (L): HA 4.546 4.546 4.833 -0.287 RESID 87 (L): C 172.624 172.624 175.016 -2.392 RESID 87 (L): CA 54.054 54.054 54.255 -0.201 RESID 87 (L): CB 45.297 45.297 46.496 -1.199 RESID 87 (L): H 8.874 8.874 9.118 -0.244 RESID 88 (K): N 126.211 126.211 127.322 -1.111 RESID 88 (K): HA 5.377 5.377 5.181 0.196 RESID 88 (K): C 175.184 175.184 174.996 0.188 RESID 88 (K): CA 55.626 55.626 55.325 0.301 RESID 88 (K): CB 33.740 33.740 33.657 0.083 RESID 88 (K): H 8.681 8.681 8.726 -0.045 RESID 89 (V): N 113.995 113.995 120.253 -6.258 RESID 89 (V): HA 5.316 5.316 4.912 0.404 RESID 89 (V): C 174.931 174.931 175.020 -0.089 RESID 89 (V): CA 57.727 57.727 58.929 -1.202 RESID 89 (V): CB 37.167 37.167 35.589 1.578 RESID 89 (V): H 8.614 8.614 9.096 -0.482 RESID 90 (T): N 110.896 110.896 114.204 -3.308 RESID 90 (T): HA 4.356 4.356 4.638 -0.282 RESID 90 (T): C 173.950 173.950 175.203 -1.253 RESID 90 (T): CA 60.794 60.794 60.452 0.342 RESID 90 (T): CB 67.685 67.685 68.139 -0.454 RESID 90 (T): H 8.329 8.329 8.199 0.130 RESID 91 (P): HA 4.148 4.148 4.260 -0.112 RESID 91 (P): C 176.265 176.265 178.645 -2.380 RESID 91 (P): CA 66.409 66.409 65.310 1.099 RESID 91 (P): CB 32.068 32.068 31.427 0.641 RESID 92 (S): N 106.310 106.310 112.845 -6.535 RESID 92 (S): HA 4.469 4.469 4.241 0.228 RESID 92 (S): C 173.883 173.883 174.962 -1.079 RESID 92 (S): CA 57.301 57.301 59.348 -2.047 RESID 92 (S): CB 63.470 63.470 62.838 0.632 RESID 92 (S): H 7.636 7.636 8.253 -0.617 RESID 93 (H): N 127.779 127.779 124.674 3.105 RESID 93 (H): HA 4.383 4.383 4.671 -0.288 RESID 93 (H): C 173.836 173.836 173.160 0.676 RESID 93 (H): CA 55.722 55.722 54.854 0.868 RESID 93 (H): CB 33.069 33.069 30.230 2.839 RESID 93 (H): H 8.035 8.035 7.671 0.364 RESID 94 (P): HA 4.266 4.266 4.394 -0.128 RESID 94 (P): C 175.370 175.370 175.206 0.164 RESID 94 (P): CA 62.587 62.587 62.716 -0.129 RESID 94 (P): CB 32.600 32.600 32.006 0.594 RESID 95 (V): N 127.151 127.151 122.594 4.557 RESID 95 (V): HA 4.364 4.364 4.480 -0.116 RESID 95 (V): C 174.196 174.196 175.558 -1.362 RESID 95 (V): CA 61.493 61.493 60.471 1.022 RESID 95 (V): CB 34.238 34.238 34.662 -0.424 RESID 95 (V): H 9.618 9.618 8.942 0.676 RESID 96 (L): N 130.214 130.214 127.968 2.246 RESID 96 (L): HA 3.929 3.929 4.263 -0.334 RESID 96 (L): C 174.013 174.013 175.128 -1.115 RESID 96 (L): CA 54.977 54.977 54.281 0.696 RESID 96 (L): CB 40.168 40.168 41.505 -1.337 RESID 96 (L): H 8.563 8.563 8.133 0.430 RESID 97 (L): N 128.193 128.193 126.416 1.777 RESID 97 (L): HA 5.549 5.549 5.222 0.327 RESID 97 (L): C 176.507 176.507 175.221 1.286 RESID 97 (L): CA 52.530 52.530 53.653 -1.123 RESID 97 (L): CB 45.894 45.894 45.610 0.284 RESID 97 (L): H 8.817 8.817 8.963 -0.146 RESID 98 (F): N 118.850 118.850 121.568 -2.718 RESID 98 (F): HA 4.825 4.825 5.110 -0.285 RESID 98 (F): C 175.879 175.879 174.536 1.343 RESID 98 (F): CA 56.573 56.573 56.653 -0.080 RESID 98 (F): CB 39.816 39.816 41.514 -1.698 RESID 98 (F): H 8.029 8.029 8.626 -0.597 RESID 99 (R): N 131.780 131.780 127.370 4.410 RESID 99 (R): HA 4.349 4.349 4.421 -0.072 RESID 99 (R): C 173.886 173.886 174.312 -0.426 RESID 99 (R): CA 55.670 55.670 55.563 0.107 RESID 99 (R): CB 31.427 31.427 30.870 0.557 RESID 99 (R): H 8.293 8.293 7.591 0.702 RESID 100 (D): N 122.005 122.005 116.983 5.022 RESID 100 (D): HA 4.140 4.140 4.206 -0.066 RESID 100 (D): C 174.790 174.790 175.091 -0.301 RESID 100 (D): CA 54.491 54.491 54.873 -0.382 RESID 100 (D): CB 39.085 39.085 40.602 -1.517 RESID 100 (D): H 8.079 8.079 8.199 -0.120 RESID 101 (G): N 104.639 104.639 103.580 1.059 RESID 101 (G): C 172.482 172.482 172.205 0.277 RESID 101 (G): CA 43.322 43.322 43.990 -0.668 RESID 101 (G): H 5.574 5.574 6.512 -0.938 RESID 102 (L): N 120.747 120.747 121.920 -1.173 RESID 102 (L): HA 4.612 4.612 4.288 0.324 RESID 102 (L): C 177.127 177.127 176.492 0.635 RESID 102 (L): CA 55.166 55.166 55.517 -0.351 RESID 102 (L): CB 41.706 41.706 41.046 0.660 RESID 102 (L): H 8.180 8.180 8.647 -0.467 RESID 103 (Q): N 122.509 122.509 121.689 0.820 RESID 103 (Q): HA 4.365 4.365 4.571 -0.206 RESID 103 (Q): C 173.389 173.389 173.725 -0.336 RESID 103 (Q): CA 54.601 54.601 53.662 0.939 RESID 103 (Q): CB 33.163 33.163 31.819 1.345 RESID 103 (Q): H 8.769 8.769 8.073 0.696 RESID 104 (W): N 123.852 123.852 123.137 0.715 RESID 104 (W): HA 5.022 5.022 5.274 -0.252 RESID 104 (W): C 176.621 176.621 176.454 0.167 RESID 104 (W): CA 55.603 55.603 56.245 -0.642 RESID 104 (W): CB 29.791 29.791 30.850 -1.059 RESID 104 (W): H 8.424 8.424 8.476 -0.052 RESID 105 (V): N 128.055 128.055 123.620 4.435 RESID 105 (V): HA 4.619 4.619 4.598 0.021 RESID 105 (V): C 173.117 173.117 174.188 -1.071 RESID 105 (V): CA 59.144 59.144 58.618 0.526 RESID 105 (V): CB 36.577 36.577 35.388 1.189 RESID 105 (V): H 9.514 9.514 9.110 0.404 RESID 106 (P): HA 4.073 4.073 4.563 -0.490 RESID 106 (P): C 177.975 177.975 177.814 0.161 RESID 106 (P): CA 63.186 63.186 62.579 0.607 RESID 106 (P): CB 32.288 32.288 32.022 0.266 RESID 107 (A): N 126.217 126.217 127.283 -1.066 RESID 107 (A): HA 3.912 3.912 3.943 -0.031 RESID 107 (A): C 178.663 178.663 178.056 0.607 RESID 107 (A): CA 55.744 55.744 54.638 1.106 RESID 107 (A): CB 19.902 19.902 18.576 1.326 RESID 107 (A): H 8.580 8.580 8.398 0.182 RESID 108 (A): N 114.533 114.533 118.761 -4.228 RESID 108 (A): HA 3.943 3.943 4.128 -0.185 RESID 108 (A): C 178.282 178.282 178.960 -0.678 RESID 108 (A): CA 54.047 54.047 53.889 0.158 RESID 108 (A): CB 19.190 19.190 19.202 -0.012 RESID 108 (A): H 8.445 8.445 7.632 0.813 RESID 109 (E): N 115.391 115.391 115.887 -0.496 RESID 109 (E): HA 4.238 4.238 4.515 -0.277 RESID 109 (E): C 176.332 176.332 176.811 -0.479 RESID 109 (E): CA 55.541 55.541 55.838 -0.297 RESID 109 (E): CB 30.400 30.400 31.297 -0.897 RESID 109 (E): H 8.442 8.442 8.128 0.314 RESID 110 (V): N 123.841 123.841 120.316 3.525 RESID 110 (V): HA 3.702 3.702 3.958 -0.256 RESID 110 (V): C 174.370 174.370 175.649 -1.279 RESID 110 (V): CA 63.731 63.731 63.865 -0.134 RESID 110 (V): CB 31.337 31.337 32.329 -0.992 RESID 110 (V): H 7.415 7.415 7.369 0.046 RESID 111 (K): N 127.429 127.429 125.647 1.782 RESID 111 (K): HA 4.859 4.859 4.830 0.029 RESID 111 (K): C 173.545 173.545 173.812 -0.267 RESID 111 (K): CA 52.966 52.966 52.566 0.400 RESID 111 (K): CB 33.950 33.950 33.168 0.782 RESID 111 (K): H 9.357 9.357 9.229 0.128 RESID 112 (P): HA 3.947 3.947 4.404 -0.457 RESID 112 (P): C 177.352 177.352 177.287 0.065 RESID 112 (P): CA 63.794 63.794 64.203 -0.409 RESID 112 (P): CB 30.987 30.987 31.038 -0.051 RESID 113 (G): N 114.201 114.201 113.329 0.872 RESID 113 (G): C 175.631 175.631 174.450 1.181 RESID 113 (G): CA 45.040 45.040 44.847 0.193 RESID 113 (G): H 8.959 8.959 8.445 0.514 RESID 114 (D): N 120.196 120.196 121.954 -1.758 RESID 114 (D): HA 4.793 4.793 4.643 0.150 RESID 114 (D): C 174.294 174.294 175.266 -0.972 RESID 114 (D): CA 55.690 55.690 55.291 0.399 RESID 114 (D): CB 42.859 42.859 41.881 0.978 RESID 114 (D): H 7.969 7.969 7.711 0.258 RESID 115 (V): N 118.255 118.255 120.075 -1.820 RESID 115 (V): HA 4.633 4.633 4.718 -0.085 RESID 115 (V): C 174.847 174.847 175.807 -0.960 RESID 115 (V): CA 61.329 61.329 61.993 -0.664 RESID 115 (V): CB 34.050 34.050 32.742 1.308 RESID 115 (V): H 9.226 9.226 8.662 0.564 RESID 116 (V): N 126.711 126.711 127.056 -0.345 RESID 116 (V): HA 4.610 4.610 4.830 -0.220 RESID 116 (V): C 175.688 175.688 175.639 0.049 RESID 116 (V): CA 60.962 60.962 60.605 0.357 RESID 116 (V): CB 33.333 33.333 33.966 -0.633 RESID 116 (V): H 8.953 8.953 9.213 -0.260 RESID 117 (V): N 127.277 127.277 123.345 3.932 RESID 117 (V): HA 4.421 4.421 4.258 0.163 RESID 117 (V): C 175.254 175.254 175.341 -0.087 RESID 117 (V): CA 62.522 62.522 61.554 0.968 RESID 117 (V): CB 32.997 32.997 32.005 0.992 RESID 117 (V): H 8.095 8.095 8.784 -0.689 RESID 118 (G): N 114.178 114.178 113.440 0.738 RESID 118 (G): C 172.131 172.131 171.825 0.306 RESID 118 (G): CA 43.859 43.859 45.609 -1.750 RESID 118 (G): H 8.672 8.672 8.056 0.616 RESID 119 (V): N 115.050 115.050 118.572 -3.522 RESID 119 (V): HA 4.710 4.710 4.559 0.151 RESID 119 (V): C 176.094 176.094 174.754 1.340 RESID 119 (V): CA 59.556 59.556 58.588 0.968 RESID 119 (V): CB 33.825 33.825 36.130 -2.305 RESID 119 (V): H 8.878 8.878 8.042 0.836 RESID 120 (R): N 122.088 122.088 123.486 -1.398 RESID 120 (R): HA 4.083 4.083 4.450 -0.367 RESID 120 (R): CA 57.109 57.109 57.230 -0.121 RESID 120 (R): CB 30.333 30.333 29.606 0.727 RESID 120 (R): H 8.074 8.074 8.673 -0.599 RESID 122 (E): HA 3.847 3.847 4.115 -0.268 RESID 122 (E): C 177.588 177.588 178.126 -0.538 RESID 122 (E): CA 58.484 58.484 58.258 0.226 RESID 122 (E): CB 29.328 29.328 28.829 0.499 RESID 123 (V): N 117.684 117.684 120.766 -3.082 RESID 123 (V): HA 3.552 3.552 3.821 -0.269 RESID 123 (V): C 176.621 176.621 176.999 -0.378 RESID 123 (V): CA 64.512 64.512 64.663 -0.151 RESID 123 (V): CB 31.373 31.373 31.915 -0.542 RESID 123 (V): H 7.478 7.478 7.764 -0.286 RESID 124 (L): HA 3.541 3.541 4.100 -0.559 RESID 124 (L): CA 56.172 56.172 56.290 -0.118 RESID 124 (L): CB 41.018 41.018 41.800 -0.782 RESID 125 (R): N 115.731 115.731 117.868 -2.137 RESID 125 (R): HA 4.079 4.079 4.378 -0.299 RESID 125 (R): CA 56.395 56.395 56.179 0.216 RESID 125 (R): CB 30.616 30.616 31.912 -1.296 RESID 125 (R): H 7.309 7.309 7.379 -0.070 RESID 128 (I): HA 4.259 4.259 4.117 0.142 RESID 128 (I): C 175.364 175.364 174.797 0.567 RESID 128 (I): CA 60.258 60.258 61.353 -1.095 RESID 128 (I): CB 39.468 39.468 37.913 1.555 RESID 129 (I): N 124.348 124.348 126.642 -2.294 RESID 129 (I): HA 4.134 4.134 4.427 -0.293 RESID 129 (I): C 175.405 175.405 174.538 0.867 RESID 129 (I): CA 61.037 61.037 60.459 0.578 RESID 129 (I): CB 38.665 38.665 40.072 -1.407 RESID 129 (I): H 8.144 8.144 8.365 -0.221 RESID 130 (S): N 119.415 119.415 120.465 -1.050 RESID 130 (S): HA 4.556 4.556 4.727 -0.171 RESID 130 (S): C 173.783 173.783 173.014 0.769 RESID 130 (S): CA 57.557 57.557 57.082 0.475 RESID 130 (S): CB 64.702 64.702 64.533 0.169 RESID 130 (S): H 8.042 8.042 8.393 -0.351 RESID 131 (K): N 122.113 122.113 122.524 -0.411 RESID 131 (K): HA 4.251 4.251 4.447 -0.196 RESID 131 (K): CA 57.112 57.112 55.975 1.137 RESID 131 (K): CB 33.030 33.030 33.358 -0.328 RESID 131 (K): H 8.188 8.188 8.322 -0.134 RESID 132 (G): N 110.137 110.137 109.238 0.899 RESID 132 (G): C 173.028 173.028 173.957 -0.929 RESID 132 (G): CA 45.721 45.721 45.301 0.420 RESID 132 (G): H 8.434 8.434 8.650 -0.216 RESID 133 (E): N 121.480 121.480 119.363 2.117 RESID 133 (E): HA 4.260 4.260 4.532 -0.272 RESID 133 (E): C 175.341 175.341 175.027 0.314 RESID 133 (E): CA 55.948 55.948 55.441 0.507 RESID 133 (E): CB 30.426 30.426 31.708 -1.282 RESID 133 (E): H 7.586 7.586 8.096 -0.510 RESID 134 (L): HA 4.506 4.506 4.679 -0.173 RESID 134 (L): C 175.688 175.688 175.195 0.493 RESID 134 (L): CA 54.483 54.483 53.362 1.121 RESID 134 (L): CB 42.588 42.588 45.471 -2.882 RESID 135 (E): N 122.400 122.400 120.417 1.983 RESID 135 (E): HA 4.086 4.086 4.299 -0.213 RESID 135 (E): C 173.258 173.258 174.841 -1.583 RESID 135 (E): CA 54.246 54.246 55.057 -0.811 RESID 135 (E): CB 33.148 33.148 33.218 -0.070 RESID 135 (E): H 8.459 8.459 8.642 -0.183 RESID 136 (F): N 123.681 123.681 122.807 0.874 RESID 136 (F): HA 4.888 4.888 5.039 -0.151 RESID 136 (F): C 175.369 175.369 176.324 -0.955 RESID 136 (F): CA 55.810 55.810 57.986 -2.176 RESID 136 (F): CB 39.621 39.621 39.920 -0.300 RESID 136 (F): H 8.176 8.176 8.313 -0.137 RESID 137 (H): N 124.198 124.198 120.687 3.511 RESID 137 (H): HA 4.656 4.656 4.959 -0.303 RESID 137 (H): C 174.401 174.401 173.442 0.959 RESID 137 (H): CA 54.621 54.621 54.974 -0.353 RESID 137 (H): CB 34.658 34.658 33.669 0.989 RESID 137 (H): H 9.385 9.385 9.235 0.150 RESID 138 (E): N 125.695 125.695 123.661 2.034 RESID 138 (E): HA 4.596 4.596 4.964 -0.368 RESID 138 (E): C 176.395 176.395 175.539 0.856 RESID 138 (E): CA 56.986 56.986 55.016 1.970 RESID 138 (E): CB 31.092 31.092 31.887 -0.796 RESID 138 (E): H 8.687 8.687 8.861 -0.174 RESID 139 (V): N 125.638 125.638 126.207 -0.569 RESID 139 (V): HA 4.041 4.041 4.155 -0.114 RESID 139 (V): C 176.776 176.776 175.474 1.302 RESID 139 (V): CA 63.541 63.541 63.836 -0.295 RESID 139 (V): CB 31.861 31.861 31.867 -0.006 RESID 139 (V): H 9.167 9.167 8.606 0.561 RESID 140 (S): N 127.375 127.375 123.345 4.030 RESID 140 (S): HA 4.505 4.505 4.561 -0.056 RESID 140 (S): C 174.469 174.469 174.361 0.108 RESID 140 (S): CA 59.725 59.725 58.632 1.093 RESID 140 (S): CB 64.262 64.262 63.709 0.553 RESID 140 (S): H 9.574 9.574 9.031 0.543 RESID 141 (S): N 112.596 112.596 114.087 -1.491 RESID 141 (S): HA 4.499 4.499 4.753 -0.254 RESID 141 (S): C 171.496 171.496 172.127 -0.631 RESID 141 (S): CA 58.020 58.020 58.082 -0.062 RESID 141 (S): CB 64.809 64.809 64.945 -0.136 RESID 141 (S): H 7.633 7.633 7.647 -0.014 RESID 142 (V): N 120.003 120.003 118.218 1.785 RESID 142 (V): HA 5.085 5.085 5.409 -0.324 RESID 142 (V): C 174.988 174.988 174.430 0.558 RESID 142 (V): CA 61.126 61.126 60.213 0.913 RESID 142 (V): CB 35.465 35.465 35.950 -0.485 RESID 142 (V): H 8.332 8.332 8.391 -0.059 RESID 143 (R): N 122.539 122.539 122.474 0.065 RESID 143 (R): HA 4.728 4.728 4.733 -0.005 RESID 143 (R): C 173.524 173.524 174.043 -0.519 RESID 143 (R): CA 54.768 54.768 54.783 -0.015 RESID 143 (R): CB 33.835 33.835 33.817 0.018 RESID 143 (R): H 8.437 8.437 8.633 -0.196 RESID 144 (I): N 122.940 122.940 121.897 1.043 RESID 144 (I): HA 4.741 4.741 4.672 0.069 RESID 144 (I): C 176.564 176.564 176.271 0.293 RESID 144 (I): CA 60.667 60.667 61.408 -0.741 RESID 144 (I): CB 38.329 38.329 38.597 -0.268 RESID 144 (I): H 8.398 8.398 8.435 -0.037 RESID 145 (I): N 122.362 122.362 122.838 -0.476 RESID 145 (I): HA 4.671 4.671 4.677 -0.006 RESID 145 (I): C 175.094 175.094 174.595 0.499 RESID 145 (I): CA 59.016 59.016 59.227 -0.211 RESID 145 (I): CB 41.387 41.387 41.977 -0.590 RESID 145 (I): H 9.176 9.176 8.983 0.193 RESID 146 (D): N 122.990 122.990 124.269 -1.279 RESID 146 (D): HA 4.560 4.560 5.006 -0.446 RESID 146 (D): C 175.190 175.190 175.249 -0.059 RESID 146 (D): CA 55.437 55.437 53.072 2.365 RESID 146 (D): CB 41.088 41.088 39.994 1.094 RESID 146 (D): H 8.390 8.390 8.420 -0.030 RESID 147 (Y): N 125.108 125.108 125.197 -0.089 RESID 147 (Y): HA 4.520 4.520 4.388 0.132 RESID 147 (Y): C 174.060 174.060 175.808 -1.748 RESID 147 (Y): CA 59.911 59.911 59.427 0.484 RESID 147 (Y): CB 42.677 42.677 39.134 3.543 RESID 147 (Y): H 8.396 8.396 8.029 0.367 RESID 148 (N): N 118.814 118.814 118.209 0.605 RESID 148 (N): HA 4.491 4.491 4.415 0.076 RESID 148 (N): C 173.649 173.649 173.519 0.130 RESID 148 (N): CA 53.953 53.953 54.534 -0.581 RESID 148 (N): CB 37.436 37.436 37.265 0.171 RESID 148 (N): H 8.863 8.863 8.255 0.608 RESID 149 (N): N 116.893 116.893 115.609 1.284 RESID 149 (N): HA 4.122 4.122 4.848 -0.726 RESID 149 (N): C 173.934 173.934 173.545 0.389 RESID 149 (N): CA 51.636 51.636 51.968 -0.331 RESID 149 (N): CB 40.339 40.339 41.375 -1.036 RESID 149 (N): H 7.585 7.585 8.137 -0.552 RESID 150 (W): N 120.709 120.709 120.511 0.198 RESID 150 (W): HA 4.678 4.678 5.119 -0.441 RESID 150 (W): C 177.334 177.334 176.248 1.086 RESID 150 (W): CA 57.233 57.233 57.681 -0.448 RESID 150 (W): CB 31.258 31.258 30.309 0.949 RESID 150 (W): H 9.263 9.263 8.349 0.914 RESID 151 (V): N 123.128 123.128 116.345 6.783 RESID 151 (V): HA 4.979 4.979 5.156 -0.177 RESID 151 (V): C 174.470 174.470 174.345 0.125 RESID 151 (V): CA 59.841 59.841 59.116 0.725 RESID 151 (V): CB 33.993 33.993 34.674 -0.681 RESID 151 (V): H 9.823 9.823 9.251 0.572 RESID 152 (Y): N 116.381 116.381 118.995 -2.614 RESID 152 (Y): HA 5.641 5.641 5.664 -0.023 RESID 152 (Y): C 175.174 175.174 173.738 1.436 RESID 152 (Y): CA 56.937 56.937 55.081 1.855 RESID 152 (Y): CB 46.572 46.572 42.257 4.315 RESID 152 (Y): H 8.845 8.845 9.217 -0.372 RESID 153 (D): N 115.132 115.132 119.324 -4.192 RESID 153 (D): HA 4.942 4.942 4.723 0.219 RESID 153 (D): CA 53.483 53.483 53.009 0.474 RESID 153 (D): CB 45.493 45.493 45.815 -0.322 RESID 153 (D): H 9.159 9.159 9.048 0.111 RESID 154 (L): N 125.403 125.403 122.343 3.060 RESID 154 (L): HA 4.769 4.769 4.650 0.119 RESID 154 (L): C 174.350 174.350 175.296 -0.946 RESID 154 (L): CA 53.766 53.766 53.712 0.055 RESID 154 (L): CB 44.007 44.007 44.054 -0.047 RESID 154 (L): H 7.726 7.726 8.516 -0.790 RESID 155 (V): N 123.814 123.814 127.484 -3.670 RESID 155 (V): HA 3.325 3.325 4.000 -0.675 RESID 155 (V): C 171.326 171.326 174.525 -3.199 RESID 155 (V): CA 65.594 65.594 62.020 3.574 RESID 155 (V): CB 31.323 31.323 32.601 -1.278 RESID 155 (V): H 7.987 7.987 9.095 -1.108 RESID 156 (I): N 129.817 129.817 127.936 1.881 RESID 156 (I): HA 4.590 4.590 4.670 -0.080 RESID 156 (I): CA 56.221 56.221 57.021 -0.800 RESID 156 (I): CB 37.152 37.152 37.779 -0.627 RESID 156 (I): H 8.405 8.405 8.653 -0.248 RESID 157 (P): HA 3.960 3.960 4.489 -0.529 RESID 157 (P): C 177.753 177.753 177.628 0.125 RESID 157 (P): CA 64.867 64.867 65.420 -0.553 RESID 157 (P): CB 32.242 32.242 31.914 0.328 RESID 158 (E): N 114.041 114.041 117.410 -3.369 RESID 158 (E): HA 3.798 3.798 4.189 -0.391 RESID 158 (E): C 177.331 177.331 177.180 0.151 RESID 158 (E): CA 60.352 60.352 58.184 2.168 RESID 158 (E): CB 29.790 29.790 29.957 -0.167 RESID 158 (E): H 8.514 8.514 8.655 -0.141 RESID 159 (T): HA 4.293 4.293 4.346 -0.053 RESID 159 (T): CA 61.164 61.164 62.061 -0.897 RESID 159 (T): CB 69.357 69.357 71.247 -1.890 RESID 160 (H): HA 4.558 4.558 4.122 0.436 RESID 160 (H): CA 56.471 56.471 57.440 -0.969 RESID 160 (H): CB 26.949 26.949 26.810 0.139 RESID 161 (N): N 112.009 112.009 113.222 -1.213 RESID 161 (N): HA 5.495 5.495 5.657 -0.162 RESID 161 (N): C 172.784 172.784 173.078 -0.294 RESID 161 (N): CA 53.627 53.627 52.664 0.962 RESID 161 (N): CB 43.014 43.014 43.048 -0.034 RESID 161 (N): H 7.409 7.409 7.615 -0.206 RESID 162 (F): N 117.936 117.936 116.484 1.452 RESID 162 (F): HA 5.669 5.669 5.355 0.314 RESID 162 (F): C 172.062 172.062 172.717 -0.655 RESID 162 (F): CA 55.767 55.767 56.248 -0.481 RESID 162 (F): CB 42.015 42.015 41.907 0.108 RESID 162 (F): H 9.122 9.122 9.350 -0.228 RESID 163 (I): N 118.944 118.944 120.736 -1.792 RESID 163 (I): HA 4.525 4.525 4.513 0.012 RESID 163 (I): C 175.944 175.944 175.285 0.659 RESID 163 (I): CA 60.419 60.419 59.104 1.315 RESID 163 (I): CB 39.099 39.099 39.927 -0.828 RESID 163 (I): H 8.138 8.138 7.953 0.185 RESID 164 (A): N 130.875 130.875 128.445 2.430 RESID 164 (A): HA 4.626 4.626 4.681 -0.055 RESID 164 (A): C 176.524 176.524 176.410 0.114 RESID 164 (A): CA 50.869 50.869 49.050 1.819 RESID 164 (A): CB 18.245 18.245 18.932 -0.687 RESID 164 (A): H 8.855 8.855 8.181 0.674 RESID 165 (P): HA 4.055 4.055 4.251 -0.196 RESID 165 (P): C 175.696 175.696 176.970 -1.274 RESID 165 (P): CA 65.412 65.412 64.888 0.524 RESID 165 (P): CB 31.471 31.471 31.682 -0.211 RESID 166 (N): N 110.242 110.242 114.592 -4.350 RESID 166 (N): HA 4.406 4.406 4.440 -0.034 RESID 166 (N): C 175.829 175.829 175.488 0.341 RESID 166 (N): CA 51.700 51.700 53.458 -1.758 RESID 166 (N): CB 36.810 36.810 37.923 -1.113 RESID 166 (N): H 7.110 7.110 8.160 -1.050 RESID 167 (G): N 107.896 107.896 107.417 0.479 RESID 167 (G): C 174.016 174.016 173.421 0.595 RESID 167 (G): CA 44.914 44.914 45.035 -0.121 RESID 167 (G): H 8.382 8.382 7.901 0.481 RESID 168 (L): N 118.313 118.313 122.144 -3.831 RESID 168 (L): HA 4.056 4.056 4.387 -0.331 RESID 168 (L): C 175.183 175.183 176.518 -1.335 RESID 168 (L): CA 55.870 55.870 54.174 1.696 RESID 168 (L): CB 40.912 40.912 42.816 -1.904 RESID 168 (L): H 7.253 7.253 7.402 -0.149 RESID 169 (V): HA 4.140 4.140 4.397 -0.257 RESID 169 (V): C 175.014 175.014 175.389 -0.375 RESID 169 (V): CA 62.028 62.028 61.538 0.490 RESID 169 (V): CB 31.514 31.514 31.217 0.297 RESID 170 (L): N 130.247 130.247 126.257 3.990 RESID 170 (L): HA 4.730 4.730 5.092 -0.362 RESID 170 (L): CA 53.221 53.221 53.640 -0.419 RESID 170 (L): CB 41.853 41.853 44.930 -3.077 RESID 170 (L): H 8.994 8.994 9.164 -0.170 RESID 171 (H): HA 4.565 4.565 4.894 -0.329 RESID 171 (H): CA 55.528 55.528 54.776 0.752 RESID 172 (N): N 125.325 125.325 125.774 -0.449 RESID 172 (N): HA 4.714 4.714 5.027 -0.313 RESID 172 (N): CA 55.849 55.849 53.459 2.389 RESID 172 (N): H 7.857 7.857 8.084 -0.227 N HA C CA CB H RESID 3 (A): -4.761 -0.252 0.393 0.343 2.308 -0.517 RESID 4 (R): -5.257 -0.060 -5.232 -0.953 1.632 -0.590 RESID 5 (D): -3.610 -0.162 -0.222 -1.303 -1.679 0.154 RESID 6 (T): 0.789 -0.402 -0.774 0.755 0.354 0.244 RESID 7 (E): 2.906 -0.327 -0.064 0.500 0.064 -0.407 RESID 8 (V): -4.586 0.036 -0.151 -1.007 -1.644 0.118 RESID 9 (Y): -4.899 -0.007 -0.034 -0.048 -0.222 -1.770 RESID 10 (Y): 0.730 0.061 -0.873 -0.305 -0.849 -0.186 RESID 11 (E): -1.620 0.000 0.716 -1.249 -0.489 0.364 RESID 12 (N): 2.645 -0.322 4.369 1.140 0.377 -0.135 RESID 13 (D): -9.150 -0.253 ----- -1.727 0.436 -0.216 RESID 14 (T): ----- 0.563 0.350 -2.332 2.351 ----- RESID 15 (V): 3.485 -0.140 0.944 0.821 -1.345 1.347 RESID 16 (P): ----- -0.513 0.519 0.688 0.248 ----- RESID 17 (H): -0.311 -0.446 -1.547 -0.223 -2.069 -0.055 RESID 18 (M): -4.017 0.093 0.608 0.136 0.557 -0.717 RESID 19 (E): -4.731 0.028 -0.066 -0.427 -0.838 -0.692 RESID 20 (S): 0.781 0.087 0.120 -0.800 0.719 0.046 RESID 21 (I): -5.921 0.420 -0.801 -2.608 0.399 0.080 RESID 22 (E): 1.983 -0.391 -0.911 -0.148 0.980 -0.827 RESID 23 (E): 3.503 -0.251 0.056 0.428 -0.483 -0.612 RESID 24 (M): 2.930 -0.356 -0.386 2.111 0.633 0.515 RESID 25 (Y): -1.674 -0.352 -0.549 0.420 1.367 -0.123 RESID 26 (S): -1.527 -0.149 0.714 0.266 0.153 0.255 RESID 27 (K): -0.294 -0.117 0.389 -0.190 -0.108 -0.105 RESID 28 (Y): -1.014 -0.179 0.154 2.515 -0.329 -0.081 RESID 29 (A): 4.926 -0.269 2.045 0.389 -0.418 0.718 RESID 30 (S): -1.033 -0.199 -1.188 0.383 -0.272 -0.676 RESID 31 (M): -1.493 -0.169 -0.738 -0.004 1.047 -0.714 RESID 32 (N): -0.365 -0.097 0.812 0.471 0.383 0.405 RESID 33 (G): 2.062 ----- -2.683 -0.382 ----- 0.248 RESID 34 (E): -6.705 -0.185 -0.066 -1.386 1.655 -0.871 RESID 35 (L): 0.584 0.121 -0.090 0.337 -0.807 0.278 RESID 36 (P): ----- 1.096 0.999 0.697 -0.591 ----- RESID 37 (F): 4.694 -0.328 -2.890 0.982 1.133 0.191 RESID 38 (D): 6.096 -0.516 -0.960 -0.307 -1.446 0.473 RESID 39 (N): 6.946 -0.032 -0.401 0.066 -1.691 -1.116 RESID 40 (G): 4.510 ----- 0.916 -0.135 ----- 0.778 RESID 41 (Y): 6.299 -0.241 -1.162 0.269 0.591 0.218 RESID 42 (A): -0.246 0.565 1.261 -0.185 1.379 0.156 RESID 43 (V): 0.070 -0.177 0.164 -0.304 0.622 0.236 RESID 44 (P): ----- -0.287 -0.723 -0.218 0.477 ----- RESID 45 (L): -7.152 -0.234 -1.073 -0.813 1.053 -0.957 RESID 46 (D): -0.329 0.026 -0.526 0.095 0.084 -0.305 RESID 47 (N): 0.471 0.073 -0.618 -0.123 0.430 -0.519 RESID 48 (V): 2.050 -0.193 0.430 1.262 -1.050 0.386 RESID 49 (F): 0.258 -0.504 0.126 0.203 -0.112 -0.122 RESID 50 (V): -3.200 -0.070 0.915 -1.182 -1.067 -0.297 RESID 51 (Y): -6.350 -0.038 0.315 0.825 1.659 0.075 RESID 52 (T): -6.553 0.081 -2.266 -0.012 -1.080 -0.118 RESID 53 (L): 1.690 -0.149 -0.325 -0.305 0.516 0.278 RESID 54 (D): -0.528 0.026 -0.134 -0.733 0.202 -0.034 RESID 55 (I): -1.082 -0.308 0.116 2.272 1.005 0.141 RESID 56 (A): 0.971 -0.111 -0.014 0.676 -0.698 0.259 RESID 57 (S): -2.046 -0.117 1.072 0.306 0.874 -0.362 RESID 58 (G): 2.267 ----- -1.311 0.016 ----- 0.086 RESID 59 (E): -0.514 -0.177 -0.577 1.817 0.619 -0.021 RESID 60 (I): -1.262 0.503 -0.752 -2.056 0.514 -0.350 RESID 61 (K): -3.367 -0.089 -0.265 -0.470 0.252 -0.428 RESID 62 (K): -0.727 -0.165 0.348 -0.267 0.044 -0.122 RESID 63 (T): 1.615 -0.036 -0.963 -0.096 -0.784 0.027 RESID 64 (R): 1.708 -0.855 1.594 1.555 -0.902 -0.800 RESID 65 (A): -1.039 -0.076 0.539 0.144 -0.510 -0.676 RESID 66 (S): -2.619 0.212 1.191 0.136 0.907 0.272 RESID 67 (Y): 0.895 0.015 -1.234 0.869 0.780 -0.120 RESID 68 (I): 0.080 0.661 -1.473 -1.239 1.269 0.018 RESID 69 (Y): 2.933 0.446 0.314 -1.002 0.621 -0.130 RESID 70 (R): 0.351 -0.188 -0.989 -0.389 -0.434 -0.012 RESID 71 (E): -2.666 0.031 -0.178 -0.179 -0.391 -0.900 RESID 72 (K): 3.820 0.072 0.664 0.702 -0.246 0.302 RESID 73 (V): -1.259 0.010 -0.302 -0.183 0.926 -0.379 RESID 74 (E): -1.443 -0.237 0.939 2.462 0.933 -0.383 RESID 75 (K): -2.032 0.319 0.026 -0.214 2.325 0.272 RESID 76 (L): -8.397 -0.216 0.113 -1.090 -1.819 -0.453 RESID 77 (I): -1.527 -0.277 0.447 -0.738 -2.760 0.115 RESID 78 (E): -1.404 -0.185 -0.044 -0.114 -0.033 0.581 RESID 79 (I): 3.318 -0.265 -0.021 0.567 -0.179 0.377 RESID 80 (K): 0.294 -0.463 0.257 0.660 -1.572 -0.090 RESID 81 (L): -0.921 0.285 2.290 -0.007 -1.102 -0.614 RESID 82 (S): 2.398 -0.110 -0.876 0.310 -0.299 0.595 RESID 83 (S): -0.897 -0.224 -0.115 -1.146 -0.362 -0.568 RESID 84 (G): -1.053 ----- -0.058 -0.412 ----- 0.054 RESID 85 (Y): -2.840 0.088 -0.296 -1.212 -0.465 -0.874 RESID 86 (S): -4.564 -0.125 -0.234 0.622 -0.182 0.500 RESID 87 (L): -0.122 -0.287 -2.392 -0.201 -1.199 -0.244 RESID 88 (K): -1.111 0.196 0.188 0.301 0.083 -0.045 RESID 89 (V): -6.258 0.404 -0.089 -1.202 1.578 -0.482 RESID 90 (T): -3.308 -0.282 -1.253 0.342 -0.454 0.130 RESID 91 (P): ----- -0.112 -2.380 1.099 0.641 ----- RESID 92 (S): -6.535 0.228 -1.079 -2.047 0.632 -0.617 RESID 93 (H): 3.105 -0.288 0.676 0.868 2.839 0.364 RESID 94 (P): ----- -0.128 0.164 -0.129 0.594 ----- RESID 95 (V): 4.557 -0.116 -1.362 1.022 -0.424 0.676 RESID 96 (L): 2.246 -0.334 -1.115 0.696 -1.337 0.430 RESID 97 (L): 1.777 0.327 1.286 -1.123 0.284 -0.146 RESID 98 (F): -2.718 -0.285 1.343 -0.080 -1.698 -0.597 RESID 99 (R): 4.410 -0.072 -0.426 0.107 0.557 0.702 RESID 100 (D): 5.022 -0.066 -0.301 -0.382 -1.517 -0.120 RESID 101 (G): 1.059 ----- 0.277 -0.668 ----- -0.938 RESID 102 (L): -1.173 0.324 0.635 -0.351 0.660 -0.467 RESID 103 (Q): 0.820 -0.206 -0.336 0.939 1.345 0.696 RESID 104 (W): 0.715 -0.252 0.167 -0.642 -1.059 -0.052 RESID 105 (V): 4.435 0.021 -1.071 0.526 1.189 0.404 RESID 106 (P): ----- -0.490 0.161 0.607 0.266 ----- RESID 107 (A): -1.066 -0.031 0.607 1.106 1.326 0.182 RESID 108 (A): -4.228 -0.185 -0.678 0.158 -0.012 0.813 RESID 109 (E): -0.496 -0.277 -0.479 -0.297 -0.897 0.314 RESID 110 (V): 3.525 -0.256 -1.279 -0.134 -0.992 0.046 RESID 111 (K): 1.782 0.029 -0.267 0.400 0.782 0.128 RESID 112 (P): ----- -0.457 0.065 -0.409 -0.051 ----- RESID 113 (G): 0.872 ----- 1.181 0.193 ----- 0.514 RESID 114 (D): -1.758 0.150 -0.972 0.399 0.978 0.258 RESID 115 (V): -1.820 -0.085 -0.960 -0.664 1.308 0.564 RESID 116 (V): -0.345 -0.220 0.049 0.357 -0.633 -0.260 RESID 117 (V): 3.932 0.163 -0.087 0.968 0.992 -0.689 RESID 118 (G): 0.738 ----- 0.306 -1.750 ----- 0.616 RESID 119 (V): -3.522 0.151 1.340 0.968 -2.305 0.836 RESID 120 (R): -1.398 -0.367 ----- -0.121 0.727 -0.599 RESID 122 (E): ----- -0.268 -0.538 0.226 0.499 ----- RESID 123 (V): -3.082 -0.269 -0.378 -0.151 -0.542 -0.286 RESID 124 (L): ----- -0.559 ----- -0.118 -0.782 ----- RESID 125 (R): -2.137 -0.299 ----- 0.216 -1.296 -0.070 RESID 128 (I): ----- 0.142 0.567 -1.095 1.555 ----- RESID 129 (I): -2.294 -0.293 0.867 0.578 -1.407 -0.221 RESID 130 (S): -1.050 -0.171 0.769 0.475 0.169 -0.351 RESID 131 (K): -0.411 -0.196 ----- 1.137 -0.328 -0.134 RESID 132 (G): 0.899 ----- -0.929 0.420 ----- -0.216 RESID 133 (E): 2.117 -0.272 0.314 0.507 -1.282 -0.510 RESID 134 (L): ----- -0.173 0.493 1.121 -2.882 ----- RESID 135 (E): 1.983 -0.213 -1.583 -0.811 -0.070 -0.183 RESID 136 (F): 0.874 -0.151 -0.955 -2.176 -0.300 -0.137 RESID 137 (H): 3.511 -0.303 0.959 -0.353 0.989 0.150 RESID 138 (E): 2.034 -0.368 0.856 1.970 -0.796 -0.174 RESID 139 (V): -0.569 -0.114 1.302 -0.295 -0.006 0.561 RESID 140 (S): 4.030 -0.056 0.108 1.093 0.553 0.543 RESID 141 (S): -1.491 -0.254 -0.631 -0.062 -0.136 -0.014 RESID 142 (V): 1.785 -0.324 0.558 0.913 -0.485 -0.059 RESID 143 (R): 0.065 -0.005 -0.519 -0.015 0.018 -0.196 RESID 144 (I): 1.043 0.069 0.293 -0.741 -0.268 -0.037 RESID 145 (I): -0.476 -0.006 0.499 -0.211 -0.590 0.193 RESID 146 (D): -1.279 -0.446 -0.059 2.365 1.094 -0.030 RESID 147 (Y): -0.089 0.132 -1.748 0.484 3.543 0.367 RESID 148 (N): 0.605 0.076 0.130 -0.581 0.171 0.608 RESID 149 (N): 1.284 -0.726 0.389 -0.331 -1.036 -0.552 RESID 150 (W): 0.198 -0.441 1.086 -0.448 0.949 0.914 RESID 151 (V): 6.783 -0.177 0.125 0.725 -0.681 0.572 RESID 152 (Y): -2.614 -0.023 1.436 1.855 4.315 -0.372 RESID 153 (D): -4.192 0.219 ----- 0.474 -0.322 0.111 RESID 154 (L): 3.060 0.119 -0.946 0.055 -0.047 -0.790 RESID 155 (V): -3.670 -0.675 -3.199 3.574 -1.278 -1.108 RESID 156 (I): 1.881 -0.080 ----- -0.800 -0.627 -0.248 RESID 157 (P): ----- -0.529 0.125 -0.553 0.328 ----- RESID 158 (E): -3.369 -0.391 0.151 2.168 -0.167 -0.141 RESID 159 (T): ----- -0.053 ----- -0.897 -1.890 ----- RESID 160 (H): ----- 0.436 ----- -0.969 0.139 ----- RESID 161 (N): -1.213 -0.162 -0.294 0.962 -0.034 -0.206 RESID 162 (F): 1.452 0.314 -0.655 -0.481 0.108 -0.228 RESID 163 (I): -1.792 0.012 0.659 1.315 -0.828 0.185 RESID 164 (A): 2.430 -0.055 0.114 1.819 -0.687 0.674 RESID 165 (P): ----- -0.196 -1.274 0.524 -0.211 ----- RESID 166 (N): -4.350 -0.034 0.341 -1.758 -1.113 -1.050 RESID 167 (G): 0.479 ----- 0.595 -0.121 ----- 0.481 RESID 168 (L): -3.831 -0.331 -1.335 1.696 -1.904 -0.149 RESID 169 (V): ----- -0.257 -0.375 0.490 0.297 ----- RESID 170 (L): 3.990 -0.362 ----- -0.419 -3.077 -0.170 RESID 171 (H): ----- -0.329 ----- 0.752 ----- ----- RESID 172 (N): -0.449 -0.313 ----- 2.389 ----- -0.227 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 150 Average Difference: 0.290 +/- 3.109 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 177 Average Difference: 0.092 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 156 Average Difference: 0.123 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 168 Average Difference: -0.094 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 157 Average Difference: 0.020 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 150 Average Difference: 0.057 +/- 0.487 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.928 -1.125 RESID 2 (F): HA 5.594 5.594 5.303 0.291 RESID 2 (F): C 176.334 176.334 174.791 1.543 RESID 2 (F): CA 54.534 54.534 55.427 -0.893 RESID 2 (F): CB 42.569 42.569 42.886 -0.317 RESID 2 (F): H 9.028 9.028 8.630 0.398 RESID 3 (A): N 117.936 117.936 122.483 -4.547 RESID 3 (A): HA 4.203 4.203 4.535 -0.332 RESID 3 (A): C 179.467 179.467 179.043 0.424 RESID 3 (A): CA 53.158 53.158 52.733 0.425 RESID 3 (A): CB 21.790 21.790 19.541 2.249 RESID 3 (A): H 8.153 8.153 8.624 -0.471 RESID 4 (R): N 117.304 117.304 122.706 -5.402 RESID 4 (R): HA 4.126 4.126 4.222 -0.096 RESID 4 (R): C 172.291 172.291 177.587 -5.296 RESID 4 (R): CA 58.125 58.125 58.913 -0.788 RESID 4 (R): CB 31.551 31.551 29.893 1.658 RESID 4 (R): H 8.087 8.087 8.701 -0.614 RESID 5 (D): N 114.648 114.648 118.615 -3.967 RESID 5 (D): HA 4.624 4.624 4.778 -0.154 RESID 5 (D): C 176.340 176.340 176.671 -0.331 RESID 5 (D): CA 52.670 52.670 54.130 -1.460 RESID 5 (D): CB 39.353 39.353 40.945 -1.592 RESID 5 (D): H 8.575 8.575 8.349 0.226 RESID 6 (T): N 119.375 119.375 116.497 2.878 RESID 6 (T): HA 3.892 3.892 4.343 -0.451 RESID 6 (T): C 173.480 173.480 173.933 -0.453 RESID 6 (T): CA 64.915 64.915 63.758 1.157 RESID 6 (T): CB 69.832 69.832 69.861 -0.029 RESID 6 (T): H 7.839 7.839 7.602 0.237 RESID 7 (E): N 129.415 129.415 123.248 6.167 RESID 7 (E): HA 4.365 4.365 4.851 -0.486 RESID 7 (E): C 175.101 175.101 174.740 0.361 RESID 7 (E): CA 56.940 56.940 55.681 1.259 RESID 7 (E): CB 30.968 30.968 31.562 -0.594 RESID 7 (E): H 8.486 8.486 8.584 -0.098 RESID 8 (V): N 115.414 115.414 119.915 -4.501 RESID 8 (V): HA 4.591 4.591 4.516 0.075 RESID 8 (V): C 173.395 173.395 173.458 -0.063 RESID 8 (V): CA 60.165 60.165 61.407 -1.242 RESID 8 (V): CB 35.368 35.368 36.915 -1.547 RESID 8 (V): H 8.822 8.822 9.006 -0.184 RESID 9 (Y): N 120.860 120.860 127.983 -7.123 RESID 9 (Y): HA 5.606 5.606 5.550 0.056 RESID 9 (Y): C 174.443 174.443 173.757 0.686 RESID 9 (Y): CA 56.104 56.104 55.217 0.887 RESID 9 (Y): CB 41.601 41.601 40.718 0.883 RESID 9 (Y): H 7.022 7.022 8.739 -1.717 RESID 10 (Y): N 123.826 123.826 123.682 0.144 RESID 10 (Y): HA 5.107 5.107 5.069 0.038 RESID 10 (Y): C 171.645 171.645 173.038 -1.393 RESID 10 (Y): CA 55.883 55.883 55.304 0.579 RESID 10 (Y): CB 39.757 39.757 41.247 -1.490 RESID 10 (Y): H 8.238 8.238 9.003 -0.765 RESID 11 (E): N 117.049 117.049 118.463 -1.414 RESID 11 (E): HA 5.202 5.202 5.168 0.034 RESID 11 (E): C 175.621 175.621 175.074 0.547 RESID 11 (E): CA 53.583 53.583 55.115 -1.532 RESID 11 (E): CB 33.741 33.741 33.527 0.214 RESID 11 (E): H 9.475 9.475 8.915 0.560 RESID 12 (N): N 124.309 124.309 121.307 3.002 RESID 12 (N): HA 5.083 5.083 5.426 -0.343 RESID 12 (N): C 178.865 178.865 174.158 4.707 RESID 12 (N): CA 54.681 54.681 52.796 1.885 RESID 12 (N): CB 42.562 42.562 42.182 0.380 RESID 12 (N): H 8.557 8.557 8.707 -0.150 RESID 13 (D): N 118.202 118.202 120.743 -2.541 RESID 13 (D): HA 4.196 4.196 4.457 -0.261 RESID 13 (D): CA 53.719 53.719 55.600 -1.881 RESID 13 (D): CB 40.520 40.520 40.375 0.145 RESID 13 (D): H 9.156 9.156 9.164 -0.008 RESID 14 (T): HA 4.447 4.447 3.922 0.525 RESID 14 (T): C 173.920 173.920 173.392 0.528 RESID 14 (T): CA 61.183 61.183 64.052 -2.869 RESID 14 (T): CB 70.379 70.379 67.981 2.398 RESID 15 (V): N 123.244 123.244 120.708 2.536 RESID 15 (V): HA 4.418 4.418 4.646 -0.228 RESID 15 (V): C 173.932 173.932 173.597 0.335 RESID 15 (V): CA 59.552 59.552 59.284 0.268 RESID 15 (V): CB 33.700 33.700 35.587 -1.887 RESID 15 (V): H 8.813 8.813 7.906 0.907 RESID 16 (P): HA 4.415 4.415 5.041 -0.626 RESID 16 (P): C 175.734 175.734 175.852 -0.118 RESID 16 (P): CA 62.178 62.178 62.648 -0.470 RESID 16 (P): CB 33.102 33.102 32.255 0.847 RESID 17 (H): N 118.014 118.014 122.371 -4.357 RESID 17 (H): HA 4.254 4.254 4.804 -0.550 RESID 17 (H): C 172.199 172.199 173.863 -1.664 RESID 17 (H): CA 54.860 54.860 55.239 -0.379 RESID 17 (H): CB 31.029 31.029 33.492 -2.463 RESID 17 (H): H 8.403 8.403 9.115 -0.712 RESID 18 (M): N 120.500 120.500 122.817 -2.317 RESID 18 (M): HA 5.456 5.456 5.471 -0.015 RESID 18 (M): C 174.777 174.777 174.988 -0.211 RESID 18 (M): CA 55.153 55.153 54.662 0.491 RESID 18 (M): CB 34.844 34.844 35.593 -0.749 RESID 18 (M): H 8.018 8.018 8.689 -0.671 RESID 19 (E): N 119.849 119.849 122.335 -2.486 RESID 19 (E): HA 4.818 4.818 4.708 0.110 RESID 19 (E): C 174.613 174.613 174.368 0.245 RESID 19 (E): CA 54.070 54.070 55.194 -1.124 RESID 19 (E): CB 31.905 31.905 32.077 -0.172 RESID 19 (E): H 8.171 8.171 8.945 -0.774 RESID 20 (S): N 115.550 115.550 114.344 1.206 RESID 20 (S): HA 4.633 4.633 4.731 -0.098 RESID 20 (S): C 176.247 176.247 175.835 0.412 RESID 20 (S): CA 58.311 58.311 59.004 -0.693 RESID 20 (S): CB 64.446 64.446 64.006 0.440 RESID 20 (S): H 8.758 8.758 8.683 0.075 RESID 21 (I): N 121.052 121.052 125.731 -4.679 RESID 21 (I): HA 4.077 4.077 3.609 0.468 RESID 21 (I): C 175.552 175.552 176.660 -1.108 RESID 21 (I): CA 60.815 60.815 63.630 -2.815 RESID 21 (I): CB 38.198 38.198 37.961 0.237 RESID 21 (I): H 8.835 8.835 9.013 -0.178 RESID 22 (E): N 120.365 120.365 118.700 1.665 RESID 22 (E): HA 3.592 3.592 3.973 -0.381 RESID 22 (E): C 178.128 178.128 178.968 -0.840 RESID 22 (E): CA 59.058 59.058 59.545 -0.487 RESID 22 (E): CB 29.760 29.760 28.750 1.010 RESID 22 (E): H 7.234 7.234 8.160 -0.926 RESID 23 (E): N 123.307 123.307 119.605 3.702 RESID 23 (E): HA 3.969 3.969 4.229 -0.260 RESID 23 (E): C 178.824 178.824 178.930 -0.106 RESID 23 (E): CA 59.207 59.207 58.650 0.557 RESID 23 (E): CB 29.233 29.233 29.651 -0.418 RESID 23 (E): H 7.569 7.569 7.839 -0.270 RESID 24 (M): N 122.370 122.370 119.481 2.889 RESID 24 (M): HA 3.897 3.897 4.219 -0.322 RESID 24 (M): C 177.832 177.832 178.080 -0.248 RESID 24 (M): CA 60.181 60.181 59.197 0.984 RESID 24 (M): CB 32.355 32.355 32.394 -0.039 RESID 24 (M): H 8.068 8.068 7.825 0.243 RESID 25 (Y): N 118.892 118.892 120.544 -1.652 RESID 25 (Y): HA 3.698 3.698 4.068 -0.370 RESID 25 (Y): C 176.770 176.770 177.584 -0.814 RESID 25 (Y): CA 62.577 62.577 61.679 0.898 RESID 25 (Y): CB 39.512 39.512 38.217 1.295 RESID 25 (Y): H 8.677 8.677 8.857 -0.180 RESID 26 (S): N 112.843 112.843 114.672 -1.829 RESID 26 (S): HA 4.006 4.006 4.040 -0.035 RESID 26 (S): C 177.237 177.237 176.672 0.565 RESID 26 (S): CA 61.683 61.683 61.845 -0.162 RESID 26 (S): CB 62.995 62.995 62.708 0.287 RESID 26 (S): H 8.145 8.145 8.172 -0.027 RESID 27 (K): N 121.857 121.857 122.276 -0.419 RESID 27 (K): HA 3.806 3.806 3.869 -0.063 RESID 27 (K): C 179.315 179.315 179.097 0.218 RESID 27 (K): CA 59.341 59.341 59.634 -0.293 RESID 27 (K): CB 32.216 32.216 32.387 -0.171 RESID 27 (K): H 7.801 7.801 7.929 -0.128 RESID 28 (Y): N 117.347 117.347 117.593 -0.246 RESID 28 (Y): HA 3.974 3.974 4.275 -0.301 RESID 28 (Y): C 178.072 178.072 177.892 0.180 RESID 28 (Y): CA 63.495 63.495 60.872 2.623 RESID 28 (Y): CB 37.825 37.825 38.206 -0.381 RESID 28 (Y): H 7.996 7.996 8.276 -0.280 RESID 29 (A): N 126.231 126.231 121.163 5.068 RESID 29 (A): HA 3.791 3.791 4.065 -0.274 RESID 29 (A): C 181.180 181.180 179.412 1.768 RESID 29 (A): CA 55.167 55.167 54.888 0.279 RESID 29 (A): CB 17.622 17.622 17.761 -0.139 RESID 29 (A): H 9.434 9.434 8.552 0.882 RESID 30 (S): N 111.894 111.894 113.628 -1.734 RESID 30 (S): HA 4.062 4.062 4.380 -0.319 RESID 30 (S): C 174.893 174.893 175.418 -0.525 RESID 30 (S): CA 61.078 61.078 61.023 0.055 RESID 30 (S): CB 62.944 62.944 63.529 -0.585 RESID 30 (S): H 7.204 7.204 7.646 -0.442 RESID 31 (M): N 118.043 118.043 119.039 -0.996 RESID 31 (M): HA 4.210 4.210 4.385 -0.175 RESID 31 (M): C 176.955 176.955 177.458 -0.503 RESID 31 (M): CA 58.001 58.001 58.095 -0.094 RESID 31 (M): CB 35.017 35.017 33.896 1.121 RESID 31 (M): H 6.932 6.932 7.795 -0.863 RESID 32 (N): N 115.159 115.159 114.655 0.504 RESID 32 (N): HA 4.787 4.787 4.903 -0.116 RESID 32 (N): C 176.257 176.257 175.764 0.493 RESID 32 (N): CA 53.266 53.266 52.871 0.395 RESID 32 (N): CB 39.912 39.912 40.243 -0.331 RESID 32 (N): H 8.651 8.651 8.247 0.404 RESID 33 (G): N 110.477 110.477 109.602 0.875 RESID 33 (G): C 169.958 169.958 172.429 -2.471 RESID 33 (G): CA 44.388 44.388 44.831 -0.443 RESID 33 (G): H 7.592 7.592 7.501 0.091 RESID 34 (E): N 113.563 113.563 120.233 -6.670 RESID 34 (E): HA 5.028 5.028 4.989 0.039 RESID 34 (E): C 175.936 175.936 175.997 -0.061 RESID 34 (E): CA 54.112 54.112 55.744 -1.632 RESID 34 (E): CB 34.125 34.125 32.015 2.110 RESID 34 (E): H 7.595 7.595 8.459 -0.864 RESID 35 (L): N 125.347 125.347 124.994 0.353 RESID 35 (L): HA 5.102 5.102 4.987 0.115 RESID 35 (L): C 174.253 174.253 174.560 -0.307 RESID 35 (L): CA 52.102 52.102 51.802 0.300 RESID 35 (L): CB 43.977 43.977 44.670 -0.693 RESID 35 (L): H 9.367 9.367 9.062 0.305 RESID 36 (P): HA 4.371 4.371 3.890 0.481 RESID 36 (P): C 176.558 176.558 175.590 0.968 RESID 36 (P): CA 63.039 63.039 62.465 0.574 RESID 36 (P): CB 31.452 31.452 32.181 -0.729 RESID 37 (F): N 126.409 126.409 121.856 4.553 RESID 37 (F): HA 4.288 4.288 4.539 -0.251 RESID 37 (F): C 173.457 173.457 175.154 -1.697 RESID 37 (F): CA 57.970 57.970 56.694 1.276 RESID 37 (F): CB 43.043 43.043 42.426 0.617 RESID 37 (F): H 8.238 8.238 7.846 0.392 RESID 38 (D): N 127.811 127.811 120.298 7.513 RESID 38 (D): HA 3.798 3.798 4.407 -0.609 RESID 38 (D): C 175.643 175.643 176.756 -1.113 RESID 38 (D): CA 56.400 56.400 56.575 -0.175 RESID 38 (D): CB 39.306 39.306 41.058 -1.752 RESID 38 (D): H 8.458 8.458 8.370 0.088 RESID 39 (N): N 121.911 121.911 114.721 7.190 RESID 39 (N): HA 4.937 4.937 4.948 -0.011 RESID 39 (N): C 174.420 174.420 175.157 -0.737 RESID 39 (N): CA 53.242 53.242 52.757 0.485 RESID 39 (N): CB 39.184 39.184 40.274 -1.090 RESID 39 (N): H 7.967 7.967 9.018 -1.051 RESID 40 (G): N 110.954 110.954 106.042 4.912 RESID 40 (G): C 172.869 172.869 171.805 1.064 RESID 40 (G): CA 45.774 45.774 45.689 0.085 RESID 40 (G): H 8.536 8.536 7.732 0.804 RESID 41 (Y): N 126.116 126.116 119.401 6.715 RESID 41 (Y): HA 5.242 5.242 5.355 -0.113 RESID 41 (Y): C 172.543 172.543 173.624 -1.081 RESID 41 (Y): CA 57.343 57.343 56.721 0.622 RESID 41 (Y): CB 44.523 44.523 43.653 0.870 RESID 41 (Y): H 8.745 8.745 8.573 0.172 RESID 42 (A): N 120.696 120.696 121.553 -0.857 RESID 42 (A): HA 5.957 5.957 5.374 0.583 RESID 42 (A): C 176.157 176.157 174.915 1.242 RESID 42 (A): CA 50.071 50.071 50.286 -0.215 RESID 42 (A): CB 24.628 24.628 23.186 1.442 RESID 42 (A): H 9.509 9.509 9.412 0.097 RESID 43 (V): N 120.797 120.797 122.289 -1.492 RESID 43 (V): HA 4.808 4.808 4.983 -0.175 RESID 43 (V): C 174.184 174.184 174.243 -0.059 RESID 43 (V): CA 57.765 57.765 58.339 -0.574 RESID 43 (V): CB 35.832 35.832 34.388 1.444 RESID 43 (V): H 9.009 9.009 8.785 0.224 RESID 44 (P): HA 4.293 4.293 4.516 -0.223 RESID 44 (P): C 175.112 175.112 175.925 -0.813 RESID 44 (P): CA 62.372 62.372 62.574 -0.202 RESID 44 (P): CB 32.388 32.388 32.296 0.092 RESID 45 (L): N 117.422 117.422 122.994 -5.572 RESID 45 (L): HA 4.105 4.105 4.443 -0.338 RESID 45 (L): C 175.115 175.115 176.096 -0.981 RESID 45 (L): CA 53.075 53.075 53.709 -0.634 RESID 45 (L): CB 44.323 44.323 43.521 0.802 RESID 45 (L): H 7.239 7.239 8.135 -0.896 RESID 46 (D): N 120.030 120.030 120.571 -0.541 RESID 46 (D): HA 4.648 4.648 4.613 0.035 RESID 46 (D): C 175.048 175.048 175.409 -0.361 RESID 46 (D): CA 53.397 53.397 53.559 -0.162 RESID 46 (D): CB 43.053 43.053 42.148 0.905 RESID 46 (D): H 7.998 7.998 8.363 -0.365 RESID 47 (N): N 120.126 120.126 120.092 0.034 RESID 47 (N): HA 4.027 4.027 4.197 -0.171 RESID 47 (N): C 172.880 172.880 173.971 -1.091 RESID 47 (N): CA 54.059 54.059 54.169 -0.110 RESID 47 (N): CB 38.245 38.245 37.783 0.461 RESID 47 (N): H 8.182 8.182 8.661 -0.479 RESID 48 (V): N 118.757 118.757 117.006 1.751 RESID 48 (V): HA 4.513 4.513 4.904 -0.391 RESID 48 (V): C 174.644 174.644 174.983 -0.339 RESID 48 (V): CA 62.134 62.134 61.526 0.608 RESID 48 (V): CB 32.769 32.769 32.341 0.428 RESID 48 (V): H 7.875 7.875 7.661 0.214 RESID 49 (F): N 125.701 125.701 125.680 0.021 RESID 49 (F): HA 5.141 5.141 5.447 -0.306 RESID 49 (F): C 174.588 174.588 174.860 -0.272 RESID 49 (F): CA 56.307 56.307 56.210 0.097 RESID 49 (F): CB 42.885 42.885 43.158 -0.273 RESID 49 (F): H 9.091 9.091 9.287 -0.196 RESID 50 (V): N 111.497 111.497 112.282 -0.785 RESID 50 (V): HA 4.792 4.792 4.515 0.277 RESID 50 (V): C 175.105 175.105 173.790 1.315 RESID 50 (V): CA 58.748 58.748 59.371 -0.623 RESID 50 (V): CB 34.786 34.786 35.791 -1.005 RESID 50 (V): H 8.945 8.945 9.181 -0.236 RESID 51 (Y): N 118.900 118.900 123.248 -4.348 RESID 51 (Y): HA 5.153 5.153 5.252 -0.099 RESID 51 (Y): C 174.963 174.963 174.318 0.645 RESID 51 (Y): CA 58.434 58.434 56.813 1.621 RESID 51 (Y): CB 40.458 40.458 38.861 1.597 RESID 51 (Y): H 9.307 9.307 8.824 0.483 RESID 52 (T): N 115.444 115.444 121.925 -6.481 RESID 52 (T): HA 4.646 4.646 4.592 0.054 RESID 52 (T): C 170.084 170.084 172.370 -2.286 RESID 52 (T): CA 59.514 59.514 59.970 -0.456 RESID 52 (T): CB 70.842 70.842 71.842 -1.000 RESID 52 (T): H 9.094 9.094 9.217 -0.123 RESID 53 (L): N 128.005 128.005 126.119 1.886 RESID 53 (L): HA 4.849 4.849 5.292 -0.443 RESID 53 (L): C 175.438 175.438 175.474 -0.036 RESID 53 (L): CA 53.344 53.344 53.437 -0.093 RESID 53 (L): CB 45.361 45.361 45.915 -0.554 RESID 53 (L): H 8.769 8.769 8.447 0.322 RESID 54 (D): N 127.245 127.245 125.729 1.516 RESID 54 (D): HA 4.803 4.803 4.822 -0.019 RESID 54 (D): C 176.380 176.380 176.921 -0.541 RESID 54 (D): CA 52.635 52.635 52.901 -0.266 RESID 54 (D): CB 41.425 41.425 41.940 -0.515 RESID 54 (D): H 8.862 8.862 8.512 0.350 RESID 55 (I): N 123.723 123.723 124.764 -1.041 RESID 55 (I): HA 3.550 3.550 3.910 -0.360 RESID 55 (I): C 176.745 176.745 176.608 0.137 RESID 55 (I): CA 64.418 64.418 61.641 2.777 RESID 55 (I): CB 37.910 37.910 37.035 0.875 RESID 55 (I): H 8.411 8.411 8.784 -0.373 RESID 56 (A): N 122.180 122.180 121.440 0.740 RESID 56 (A): HA 4.197 4.197 4.281 -0.084 RESID 56 (A): C 178.897 178.897 179.502 -0.605 RESID 56 (A): CA 54.531 54.531 54.166 0.365 RESID 56 (A): CB 18.680 18.680 19.363 -0.682 RESID 56 (A): H 8.176 8.176 7.842 0.334 RESID 57 (S): N 109.857 109.857 111.824 -1.967 RESID 57 (S): HA 4.494 4.494 4.574 -0.080 RESID 57 (S): C 176.008 176.008 175.418 0.590 RESID 57 (S): CA 58.195 58.195 58.500 -0.305 RESID 57 (S): CB 65.489 65.489 64.965 0.524 RESID 57 (S): H 7.524 7.524 8.289 -0.765 RESID 58 (G): N 113.073 113.073 110.345 2.728 RESID 58 (G): C 173.226 173.226 174.166 -0.940 RESID 58 (G): CA 45.959 45.959 45.394 0.565 RESID 58 (G): H 8.529 8.529 8.080 0.449 RESID 59 (E): N 119.049 119.049 120.151 -1.102 RESID 59 (E): HA 4.358 4.358 4.464 -0.106 RESID 59 (E): C 175.149 175.149 175.959 -0.810 RESID 59 (E): CA 56.564 56.564 55.240 1.324 RESID 59 (E): CB 32.141 32.141 30.742 1.399 RESID 59 (E): H 7.716 7.716 7.773 -0.057 RESID 60 (I): N 123.022 123.022 127.476 -4.454 RESID 60 (I): HA 5.020 5.020 4.305 0.715 RESID 60 (I): C 175.430 175.430 175.472 -0.042 RESID 60 (I): CA 59.819 59.819 62.391 -2.572 RESID 60 (I): CB 38.821 38.821 37.745 1.076 RESID 60 (I): H 8.270 8.270 8.811 -0.541 RESID 61 (K): N 123.337 123.337 125.398 -2.061 RESID 61 (K): HA 4.784 4.784 4.779 0.005 RESID 61 (K): C 173.959 173.959 174.153 -0.194 RESID 61 (K): CA 54.059 54.059 54.372 -0.313 RESID 61 (K): CB 35.950 35.950 35.336 0.614 RESID 61 (K): H 8.608 8.608 8.850 -0.242 RESID 62 (K): N 120.975 120.975 121.646 -0.671 RESID 62 (K): HA 5.009 5.009 5.345 -0.336 RESID 62 (K): C 176.663 176.663 176.437 0.226 RESID 62 (K): CA 55.296 55.296 55.712 -0.416 RESID 62 (K): CB 34.274 34.274 34.243 0.031 RESID 62 (K): H 8.377 8.377 8.553 -0.176 RESID 63 (T): N 119.210 119.210 118.026 1.184 RESID 63 (T): HA 4.789 4.789 4.852 -0.063 RESID 63 (T): C 171.618 171.618 172.701 -1.083 RESID 63 (T): CA 60.560 60.560 59.959 0.601 RESID 63 (T): CB 70.354 70.354 70.755 -0.401 RESID 63 (T): H 9.161 9.161 8.976 0.185 RESID 64 (R): N 123.382 123.382 123.715 -0.333 RESID 64 (R): HA 4.334 4.334 4.412 -0.078 RESID 64 (R): C 176.315 176.315 174.703 1.612 RESID 64 (R): CA 56.264 56.264 56.484 -0.220 RESID 64 (R): CB 31.797 31.797 30.834 0.963 RESID 64 (R): H 7.681 7.681 8.616 -0.935 RESID 65 (A): N 123.625 123.625 122.520 1.105 RESID 65 (A): HA 4.729 4.729 4.800 -0.071 RESID 65 (A): C 176.171 176.171 175.724 0.447 RESID 65 (A): CA 50.258 50.258 50.027 0.231 RESID 65 (A): CB 20.725 20.725 21.343 -0.618 RESID 65 (A): H 7.712 7.712 8.052 -0.340 RESID 66 (S): N 114.972 114.972 117.405 -2.433 RESID 66 (S): HA 4.431 4.431 4.369 0.062 RESID 66 (S): C 174.716 174.716 173.918 0.798 RESID 66 (S): CA 59.415 59.415 59.524 -0.109 RESID 66 (S): CB 64.509 64.509 63.965 0.544 RESID 66 (S): H 8.722 8.722 8.409 0.313 RESID 67 (Y): N 114.592 114.592 112.490 2.102 RESID 67 (Y): HA 5.009 5.009 5.164 -0.155 RESID 67 (Y): C 172.925 172.925 173.808 -0.883 RESID 67 (Y): CA 56.689 56.689 55.646 1.043 RESID 67 (Y): CB 41.056 41.056 39.925 1.131 RESID 67 (Y): H 6.904 6.904 6.974 -0.070 RESID 68 (I): N 118.500 118.500 118.504 -0.004 RESID 68 (I): HA 5.028 5.028 4.333 0.695 RESID 68 (I): C 173.774 173.774 175.176 -1.402 RESID 68 (I): CA 59.757 59.757 60.942 -1.185 RESID 68 (I): CB 40.456 40.456 39.206 1.250 RESID 68 (I): H 8.740 8.740 8.701 0.039 RESID 69 (Y): N 128.743 128.743 125.902 2.841 RESID 69 (Y): HA 5.947 5.947 5.588 0.359 RESID 69 (Y): C 173.785 173.785 173.753 0.032 RESID 69 (Y): CA 55.555 55.555 56.570 -1.015 RESID 69 (Y): CB 43.769 43.769 43.213 0.556 RESID 69 (Y): H 9.214 9.214 9.348 -0.135 RESID 70 (R): N 122.730 122.730 123.503 -0.773 RESID 70 (R): HA 5.215 5.215 5.634 -0.419 RESID 70 (R): C 172.672 172.672 173.907 -1.235 RESID 70 (R): CA 53.893 53.893 54.382 -0.489 RESID 70 (R): CB 34.568 34.568 35.047 -0.479 RESID 70 (R): H 8.670 8.670 8.845 -0.175 RESID 71 (E): N 115.712 115.712 119.754 -4.042 RESID 71 (E): HA 4.787 4.787 5.025 -0.238 RESID 71 (E): C 173.914 173.914 174.302 -0.388 RESID 71 (E): CA 54.946 54.946 54.990 -0.044 RESID 71 (E): CB 33.208 33.208 33.809 -0.601 RESID 71 (E): H 8.130 8.130 9.172 -1.042 RESID 72 (K): N 125.480 125.480 121.848 3.632 RESID 72 (K): HA 4.271 4.271 4.435 -0.164 RESID 72 (K): C 176.524 176.524 175.614 0.910 RESID 72 (K): CA 56.247 56.247 55.301 0.946 RESID 72 (K): CB 32.695 32.695 33.178 -0.483 RESID 72 (K): H 8.631 8.631 8.555 0.076 RESID 73 (V): N 118.481 118.481 119.929 -1.448 RESID 73 (V): HA 4.605 4.605 4.636 -0.031 RESID 73 (V): C 174.990 174.990 174.846 0.144 RESID 73 (V): CA 59.921 59.921 59.982 -0.061 RESID 73 (V): CB 36.292 36.292 35.973 0.319 RESID 73 (V): H 8.097 8.097 8.517 -0.420 RESID 74 (E): N 120.820 120.820 122.071 -1.251 RESID 74 (E): HA 4.208 4.208 4.398 -0.190 RESID 74 (E): C 177.494 177.494 176.105 1.389 RESID 74 (E): CA 59.862 59.862 57.481 2.381 RESID 74 (E): CB 31.060 31.060 30.136 0.924 RESID 74 (E): H 8.321 8.321 8.864 -0.543 RESID 75 (K): N 117.911 117.911 118.909 -0.998 RESID 75 (K): HA 5.233 5.233 5.286 -0.053 RESID 75 (K): C 175.100 175.100 174.978 0.122 RESID 75 (K): CA 55.133 55.133 54.811 0.322 RESID 75 (K): CB 36.248 36.248 35.655 0.593 RESID 75 (K): H 7.897 7.897 7.496 0.401 RESID 76 (L): N 116.247 116.247 122.927 -6.680 RESID 76 (L): HA 4.502 4.502 4.675 -0.173 RESID 76 (L): C 174.565 174.565 174.276 0.289 RESID 76 (L): CA 52.510 52.510 53.599 -1.089 RESID 76 (L): CB 45.587 45.587 47.381 -1.794 RESID 76 (L): H 8.211 8.211 8.895 -0.684 RESID 77 (I): N 119.377 119.377 120.670 -1.293 RESID 77 (I): HA 4.515 4.515 4.821 -0.306 RESID 77 (I): C 174.611 174.611 174.204 0.407 RESID 77 (I): CA 59.306 59.306 59.962 -0.656 RESID 77 (I): CB 37.990 37.990 40.567 -2.577 RESID 77 (I): H 9.119 9.119 8.979 0.140 RESID 78 (E): N 126.373 126.373 127.956 -1.583 RESID 78 (E): HA 4.984 4.984 5.112 -0.128 RESID 78 (E): C 175.253 175.253 175.321 -0.068 RESID 78 (E): CA 54.562 54.562 54.818 -0.256 RESID 78 (E): CB 32.412 32.412 32.168 0.244 RESID 78 (E): H 9.290 9.290 8.711 0.579 RESID 79 (I): N 131.308 131.308 128.210 3.098 RESID 79 (I): HA 4.494 4.494 4.693 -0.199 RESID 79 (I): C 174.702 174.702 174.670 0.032 RESID 79 (I): CA 60.736 60.736 60.243 0.493 RESID 79 (I): CB 39.745 39.745 39.674 0.071 RESID 79 (I): H 9.425 9.425 9.180 0.245 RESID 80 (K): N 127.244 127.244 126.831 0.413 RESID 80 (K): HA 4.706 4.706 5.198 -0.492 RESID 80 (K): C 175.915 175.915 175.860 0.055 RESID 80 (K): CA 55.745 55.745 54.866 0.879 RESID 80 (K): CB 33.514 33.514 35.252 -1.738 RESID 80 (K): H 8.694 8.694 8.838 -0.144 RESID 81 (L): N 122.828 122.828 123.632 -0.804 RESID 81 (L): HA 5.339 5.339 5.028 0.311 RESID 81 (L): C 180.194 180.194 178.160 2.034 RESID 81 (L): CA 53.341 53.341 53.493 -0.152 RESID 81 (L): CB 43.783 43.783 44.010 -0.227 RESID 81 (L): H 8.525 8.525 9.062 -0.537 RESID 82 (S): N 120.136 120.136 117.506 2.630 RESID 82 (S): HA 4.136 4.136 4.245 -0.109 RESID 82 (S): C 174.725 174.725 175.663 -0.938 RESID 82 (S): CA 61.236 61.236 60.828 0.408 RESID 82 (S): CB 62.671 62.671 63.427 -0.756 RESID 82 (S): H 9.685 9.685 9.084 0.601 RESID 83 (S): N 113.367 113.367 115.126 -1.759 RESID 83 (S): HA 4.285 4.285 4.441 -0.156 RESID 83 (S): C 175.532 175.532 175.675 -0.143 RESID 83 (S): CA 57.503 57.503 58.630 -1.127 RESID 83 (S): CB 63.300 63.300 63.437 -0.137 RESID 83 (S): H 7.569 7.569 8.217 -0.648 RESID 84 (G): N 109.143 109.143 109.339 -0.196 RESID 84 (G): C 173.852 173.852 173.752 0.100 RESID 84 (G): CA 44.914 44.914 45.369 -0.455 RESID 84 (G): H 8.071 8.071 8.035 0.036 RESID 85 (Y): N 119.419 119.419 121.461 -2.042 RESID 85 (Y): HA 4.666 4.666 4.637 0.029 RESID 85 (Y): C 173.825 173.825 173.678 0.147 RESID 85 (Y): CA 57.055 57.055 57.874 -0.819 RESID 85 (Y): CB 39.769 39.769 40.362 -0.593 RESID 85 (Y): H 6.740 6.740 7.656 -0.916 RESID 86 (S): N 115.074 115.074 114.759 0.315 RESID 86 (S): HA 5.298 5.298 5.212 0.086 RESID 86 (S): C 172.621 172.621 172.693 -0.072 RESID 86 (S): CA 56.852 56.852 56.835 0.017 RESID 86 (S): CB 65.893 65.893 65.984 -0.091 RESID 86 (S): H 8.166 8.166 7.539 0.627 RESID 87 (L): N 124.037 124.037 122.881 1.156 RESID 87 (L): HA 4.546 4.546 4.771 -0.225 RESID 87 (L): C 172.624 172.624 174.969 -2.345 RESID 87 (L): CA 54.054 54.054 54.118 -0.064 RESID 87 (L): CB 45.297 45.297 45.973 -0.676 RESID 87 (L): H 8.874 8.874 9.152 -0.278 RESID 88 (K): N 126.211 126.211 126.667 -0.456 RESID 88 (K): HA 5.377 5.377 5.283 0.094 RESID 88 (K): C 175.184 175.184 175.231 -0.047 RESID 88 (K): CA 55.626 55.626 55.319 0.307 RESID 88 (K): CB 33.740 33.740 33.788 -0.048 RESID 88 (K): H 8.681 8.681 8.665 0.016 RESID 89 (V): N 113.995 113.995 120.153 -6.158 RESID 89 (V): HA 5.316 5.316 4.919 0.397 RESID 89 (V): C 174.931 174.931 174.929 0.002 RESID 89 (V): CA 57.727 57.727 59.247 -1.520 RESID 89 (V): CB 37.167 37.167 35.769 1.398 RESID 89 (V): H 8.614 8.614 8.996 -0.382 RESID 90 (T): N 110.896 110.896 113.269 -2.373 RESID 90 (T): HA 4.356 4.356 4.610 -0.254 RESID 90 (T): C 173.950 173.950 175.135 -1.185 RESID 90 (T): CA 60.794 60.794 60.262 0.532 RESID 90 (T): CB 67.685 67.685 67.993 -0.308 RESID 90 (T): H 8.329 8.329 7.935 0.394 RESID 91 (P): HA 4.148 4.148 4.282 -0.134 RESID 91 (P): C 176.265 176.265 178.277 -2.012 RESID 91 (P): CA 66.409 66.409 65.537 0.872 RESID 91 (P): CB 32.068 32.068 31.565 0.503 RESID 92 (S): N 106.310 106.310 111.465 -5.155 RESID 92 (S): HA 4.469 4.469 4.301 0.168 RESID 92 (S): C 173.883 173.883 174.686 -0.803 RESID 92 (S): CA 57.301 57.301 59.305 -2.004 RESID 92 (S): CB 63.470 63.470 62.590 0.880 RESID 92 (S): H 7.636 7.636 8.100 -0.464 RESID 93 (H): N 127.779 127.779 123.506 4.273 RESID 93 (H): HA 4.383 4.383 4.829 -0.446 RESID 93 (H): C 173.836 173.836 172.966 0.870 RESID 93 (H): CA 55.722 55.722 54.416 1.306 RESID 93 (H): CB 33.069 33.069 30.572 2.497 RESID 93 (H): H 8.035 8.035 7.638 0.397 RESID 94 (P): HA 4.266 4.266 4.369 -0.103 RESID 94 (P): C 175.370 175.370 175.126 0.244 RESID 94 (P): CA 62.587 62.587 62.842 -0.255 RESID 94 (P): CB 32.600 32.600 32.168 0.432 RESID 95 (V): N 127.151 127.151 120.596 6.555 RESID 95 (V): HA 4.364 4.364 4.374 -0.010 RESID 95 (V): C 174.196 174.196 175.067 -0.871 RESID 95 (V): CA 61.493 61.493 60.820 0.673 RESID 95 (V): CB 34.238 34.238 35.213 -0.975 RESID 95 (V): H 9.618 9.618 8.806 0.812 RESID 96 (L): N 130.214 130.214 127.259 2.955 RESID 96 (L): HA 3.929 3.929 4.284 -0.355 RESID 96 (L): C 174.013 174.013 174.751 -0.738 RESID 96 (L): CA 54.977 54.977 54.129 0.848 RESID 96 (L): CB 40.168 40.168 41.845 -1.677 RESID 96 (L): H 8.563 8.563 8.430 0.133 RESID 97 (L): N 128.193 128.193 127.277 0.916 RESID 97 (L): HA 5.549 5.549 5.090 0.459 RESID 97 (L): C 176.507 176.507 175.225 1.282 RESID 97 (L): CA 52.530 52.530 53.571 -1.041 RESID 97 (L): CB 45.894 45.894 45.920 -0.026 RESID 97 (L): H 8.817 8.817 8.928 -0.111 RESID 98 (F): N 118.850 118.850 122.549 -3.699 RESID 98 (F): HA 4.825 4.825 4.892 -0.067 RESID 98 (F): C 175.879 175.879 175.203 0.676 RESID 98 (F): CA 56.573 56.573 57.015 -0.442 RESID 98 (F): CB 39.816 39.816 39.280 0.536 RESID 98 (F): H 8.029 8.029 8.779 -0.750 RESID 99 (R): N 131.780 131.780 126.206 5.574 RESID 99 (R): HA 4.349 4.349 4.548 -0.199 RESID 99 (R): C 173.886 173.886 174.886 -1.000 RESID 99 (R): CA 55.670 55.670 55.821 -0.151 RESID 99 (R): CB 31.427 31.427 30.956 0.471 RESID 99 (R): H 8.293 8.293 7.989 0.304 RESID 100 (D): N 122.005 122.005 117.249 4.756 RESID 100 (D): HA 4.140 4.140 4.408 -0.268 RESID 100 (D): C 174.790 174.790 175.610 -0.820 RESID 100 (D): CA 54.491 54.491 55.327 -0.836 RESID 100 (D): CB 39.085 39.085 40.879 -1.794 RESID 100 (D): H 8.079 8.079 8.526 -0.447 RESID 101 (G): N 104.639 104.639 104.516 0.123 RESID 101 (G): C 172.482 172.482 172.298 0.184 RESID 101 (G): CA 43.322 43.322 44.491 -1.169 RESID 101 (G): H 5.574 5.574 7.700 -2.126 RESID 102 (L): N 120.747 120.747 121.739 -0.992 RESID 102 (L): HA 4.612 4.612 4.413 0.199 RESID 102 (L): C 177.127 177.127 176.345 0.782 RESID 102 (L): CA 55.166 55.166 54.429 0.737 RESID 102 (L): CB 41.706 41.706 41.067 0.639 RESID 102 (L): H 8.180 8.180 8.544 -0.364 RESID 103 (Q): N 122.509 122.509 121.796 0.713 RESID 103 (Q): HA 4.365 4.365 4.576 -0.211 RESID 103 (Q): C 173.389 173.389 173.768 -0.379 RESID 103 (Q): CA 54.601 54.601 53.600 1.001 RESID 103 (Q): CB 33.163 33.163 31.861 1.302 RESID 103 (Q): H 8.769 8.769 8.003 0.766 RESID 104 (W): N 123.852 123.852 123.495 0.357 RESID 104 (W): HA 5.022 5.022 5.255 -0.233 RESID 104 (W): C 176.621 176.621 176.034 0.587 RESID 104 (W): CA 55.603 55.603 56.216 -0.613 RESID 104 (W): CB 29.791 29.791 30.573 -0.782 RESID 104 (W): H 8.424 8.424 8.487 -0.063 RESID 105 (V): N 128.055 128.055 124.124 3.931 RESID 105 (V): HA 4.619 4.619 4.590 0.029 RESID 105 (V): C 173.117 173.117 174.142 -1.025 RESID 105 (V): CA 59.144 59.144 58.524 0.620 RESID 105 (V): CB 36.577 36.577 35.514 1.063 RESID 105 (V): H 9.514 9.514 9.033 0.481 RESID 106 (P): HA 4.073 4.073 4.600 -0.527 RESID 106 (P): C 177.975 177.975 177.803 0.172 RESID 106 (P): CA 63.186 63.186 62.384 0.802 RESID 106 (P): CB 32.288 32.288 32.171 0.117 RESID 107 (A): N 126.217 126.217 127.178 -0.961 RESID 107 (A): HA 3.912 3.912 3.946 -0.034 RESID 107 (A): C 178.663 178.663 179.439 -0.776 RESID 107 (A): CA 55.744 55.744 54.934 0.810 RESID 107 (A): CB 19.902 19.902 18.496 1.406 RESID 107 (A): H 8.580 8.580 8.444 0.136 RESID 108 (A): N 114.533 114.533 119.476 -4.943 RESID 108 (A): HA 3.943 3.943 4.093 -0.150 RESID 108 (A): C 178.282 178.282 178.659 -0.377 RESID 108 (A): CA 54.047 54.047 54.109 -0.062 RESID 108 (A): CB 19.190 19.190 18.840 0.350 RESID 108 (A): H 8.445 8.445 8.084 0.361 RESID 109 (E): N 115.391 115.391 115.593 -0.202 RESID 109 (E): HA 4.238 4.238 4.558 -0.320 RESID 109 (E): C 176.332 176.332 175.310 1.022 RESID 109 (E): CA 55.541 55.541 55.541 0.000 RESID 109 (E): CB 30.400 30.400 30.707 -0.307 RESID 109 (E): H 8.442 8.442 8.067 0.375 RESID 110 (V): N 123.841 123.841 121.374 2.467 RESID 110 (V): HA 3.702 3.702 4.302 -0.600 RESID 110 (V): C 174.370 174.370 175.826 -1.456 RESID 110 (V): CA 63.731 63.731 63.446 0.285 RESID 110 (V): CB 31.337 31.337 32.430 -1.093 RESID 110 (V): H 7.415 7.415 7.145 0.270 RESID 111 (K): N 127.429 127.429 125.977 1.452 RESID 111 (K): HA 4.859 4.859 4.829 0.030 RESID 111 (K): C 173.545 173.545 174.018 -0.473 RESID 111 (K): CA 52.966 52.966 52.342 0.624 RESID 111 (K): CB 33.950 33.950 32.839 1.111 RESID 111 (K): H 9.357 9.357 9.443 -0.086 RESID 112 (P): HA 3.947 3.947 4.311 -0.364 RESID 112 (P): C 177.352 177.352 177.102 0.250 RESID 112 (P): CA 63.794 63.794 63.815 -0.021 RESID 112 (P): CB 30.987 30.987 30.824 0.163 RESID 113 (G): N 114.201 114.201 114.153 0.048 RESID 113 (G): C 175.631 175.631 174.737 0.894 RESID 113 (G): CA 45.040 45.040 44.779 0.261 RESID 113 (G): H 8.959 8.959 8.177 0.782 RESID 114 (D): N 120.196 120.196 121.707 -1.511 RESID 114 (D): HA 4.793 4.793 4.631 0.162 RESID 114 (D): C 174.294 174.294 174.874 -0.580 RESID 114 (D): CA 55.690 55.690 55.400 0.290 RESID 114 (D): CB 42.859 42.859 41.870 0.989 RESID 114 (D): H 7.969 7.969 7.782 0.187 RESID 115 (V): N 118.255 118.255 119.904 -1.649 RESID 115 (V): HA 4.633 4.633 4.803 -0.170 RESID 115 (V): C 174.847 174.847 175.698 -0.851 RESID 115 (V): CA 61.329 61.329 61.102 0.227 RESID 115 (V): CB 34.050 34.050 33.332 0.718 RESID 115 (V): H 9.226 9.226 8.588 0.638 RESID 116 (V): N 126.711 126.711 127.863 -1.152 RESID 116 (V): HA 4.610 4.610 4.721 -0.111 RESID 116 (V): C 175.688 175.688 175.834 -0.146 RESID 116 (V): CA 60.962 60.962 60.633 0.330 RESID 116 (V): CB 33.333 33.333 33.671 -0.338 RESID 116 (V): H 8.953 8.953 9.315 -0.362 RESID 117 (V): N 127.277 127.277 124.055 3.222 RESID 117 (V): HA 4.421 4.421 4.400 0.021 RESID 117 (V): C 175.254 175.254 175.564 -0.310 RESID 117 (V): CA 62.522 62.522 62.526 -0.004 RESID 117 (V): CB 32.997 32.997 31.926 1.071 RESID 117 (V): H 8.095 8.095 8.290 -0.195 RESID 118 (G): N 114.178 114.178 114.115 0.063 RESID 118 (G): C 172.131 172.131 172.103 0.028 RESID 118 (G): CA 43.859 43.859 45.600 -1.741 RESID 118 (G): H 8.672 8.672 9.051 -0.379 RESID 119 (V): N 115.050 115.050 118.288 -3.238 RESID 119 (V): HA 4.710 4.710 4.590 0.120 RESID 119 (V): C 176.094 176.094 174.699 1.395 RESID 119 (V): CA 59.556 59.556 59.484 0.072 RESID 119 (V): CB 33.825 33.825 35.451 -1.626 RESID 119 (V): H 8.878 8.878 8.274 0.604 RESID 120 (R): N 122.088 122.088 122.704 -0.616 RESID 120 (R): HA 4.083 4.083 4.343 -0.260 RESID 120 (R): CA 57.109 57.109 57.377 -0.268 RESID 120 (R): CB 30.333 30.333 30.452 -0.119 RESID 120 (R): H 8.074 8.074 8.658 -0.584 RESID 122 (E): HA 3.847 3.847 4.114 -0.267 RESID 122 (E): C 177.588 177.588 178.178 -0.590 RESID 122 (E): CA 58.484 58.484 58.536 -0.052 RESID 122 (E): CB 29.328 29.328 28.639 0.689 RESID 123 (V): N 117.684 117.684 120.179 -2.495 RESID 123 (V): HA 3.552 3.552 3.696 -0.144 RESID 123 (V): C 176.621 176.621 177.376 -0.755 RESID 123 (V): CA 64.512 64.512 65.296 -0.784 RESID 123 (V): CB 31.373 31.373 31.931 -0.558 RESID 123 (V): H 7.478 7.478 7.336 0.142 RESID 124 (L): HA 3.541 3.541 4.088 -0.547 RESID 124 (L): CA 56.172 56.172 56.218 -0.046 RESID 124 (L): CB 41.018 41.018 41.784 -0.766 RESID 125 (R): N 115.731 115.731 116.777 -1.046 RESID 125 (R): HA 4.079 4.079 4.183 -0.104 RESID 125 (R): CA 56.395 56.395 56.246 0.149 RESID 125 (R): CB 30.616 30.616 30.579 0.037 RESID 125 (R): H 7.309 7.309 7.263 0.046 RESID 128 (I): HA 4.259 4.259 4.046 0.213 RESID 128 (I): C 175.364 175.364 175.010 0.354 RESID 128 (I): CA 60.258 60.258 60.724 -0.466 RESID 128 (I): CB 39.468 39.468 38.500 0.968 RESID 129 (I): N 124.348 124.348 127.852 -3.504 RESID 129 (I): HA 4.134 4.134 4.207 -0.073 RESID 129 (I): C 175.405 175.405 176.245 -0.840 RESID 129 (I): CA 61.037 61.037 60.327 0.710 RESID 129 (I): CB 38.665 38.665 38.792 -0.127 RESID 129 (I): H 8.144 8.144 8.320 -0.176 RESID 130 (S): N 119.415 119.415 123.690 -4.275 RESID 130 (S): HA 4.556 4.556 4.415 0.141 RESID 130 (S): C 173.783 173.783 174.011 -0.228 RESID 130 (S): CA 57.557 57.557 58.172 -0.616 RESID 130 (S): CB 64.702 64.702 63.635 1.067 RESID 130 (S): H 8.042 8.042 8.622 -0.580 RESID 131 (K): N 122.113 122.113 125.112 -2.999 RESID 131 (K): HA 4.251 4.251 4.379 -0.128 RESID 131 (K): CA 57.112 57.112 56.015 1.097 RESID 131 (K): CB 33.030 33.030 32.661 0.368 RESID 131 (K): H 8.188 8.188 8.325 -0.137 RESID 132 (G): N 110.137 110.137 111.334 -1.197 RESID 132 (G): C 173.028 173.028 173.979 -0.951 RESID 132 (G): CA 45.721 45.721 44.881 0.840 RESID 132 (G): H 8.434 8.434 8.822 -0.388 RESID 133 (E): N 121.480 121.480 120.111 1.369 RESID 133 (E): HA 4.260 4.260 4.658 -0.398 RESID 133 (E): C 175.341 175.341 174.785 0.556 RESID 133 (E): CA 55.948 55.948 55.627 0.321 RESID 133 (E): CB 30.426 30.426 31.820 -1.394 RESID 133 (E): H 7.586 7.586 8.282 -0.696 RESID 134 (L): HA 4.506 4.506 4.939 -0.433 RESID 134 (L): C 175.688 175.688 175.417 0.271 RESID 134 (L): CA 54.483 54.483 54.103 0.380 RESID 134 (L): CB 42.588 42.588 45.444 -2.856 RESID 135 (E): N 122.400 122.400 120.683 1.717 RESID 135 (E): HA 4.086 4.086 4.689 -0.603 RESID 135 (E): C 173.258 173.258 174.492 -1.234 RESID 135 (E): CA 54.246 54.246 54.725 -0.479 RESID 135 (E): CB 33.148 33.148 33.986 -0.838 RESID 135 (E): H 8.459 8.459 8.724 -0.265 RESID 136 (F): N 123.681 123.681 116.564 7.117 RESID 136 (F): HA 4.888 4.888 5.603 -0.715 RESID 136 (F): C 175.369 175.369 174.015 1.354 RESID 136 (F): CA 55.810 55.810 55.735 0.075 RESID 136 (F): CB 39.621 39.621 42.585 -2.964 RESID 136 (F): H 8.176 8.176 7.660 0.516 RESID 137 (H): N 124.198 124.198 119.037 5.161 RESID 137 (H): HA 4.656 4.656 4.967 -0.311 RESID 137 (H): C 174.401 174.401 174.024 0.377 RESID 137 (H): CA 54.621 54.621 55.681 -1.060 RESID 137 (H): CB 34.658 34.658 33.115 1.543 RESID 137 (H): H 9.385 9.385 9.165 0.220 RESID 138 (E): N 125.695 125.695 124.960 0.735 RESID 138 (E): HA 4.596 4.596 4.938 -0.342 RESID 138 (E): C 176.395 176.395 175.658 0.737 RESID 138 (E): CA 56.986 56.986 55.368 1.618 RESID 138 (E): CB 31.092 31.092 31.305 -0.213 RESID 138 (E): H 8.687 8.687 8.947 -0.260 RESID 139 (V): N 125.638 125.638 125.441 0.197 RESID 139 (V): HA 4.041 4.041 4.109 -0.068 RESID 139 (V): C 176.776 176.776 175.517 1.259 RESID 139 (V): CA 63.541 63.541 63.566 -0.025 RESID 139 (V): CB 31.861 31.861 32.229 -0.368 RESID 139 (V): H 9.167 9.167 8.842 0.325 RESID 140 (S): N 127.375 127.375 123.260 4.115 RESID 140 (S): HA 4.505 4.505 4.500 0.005 RESID 140 (S): C 174.469 174.469 174.560 -0.091 RESID 140 (S): CA 59.725 59.725 59.958 -0.233 RESID 140 (S): CB 64.262 64.262 64.048 0.214 RESID 140 (S): H 9.574 9.574 9.052 0.522 RESID 141 (S): N 112.596 112.596 113.106 -0.510 RESID 141 (S): HA 4.499 4.499 4.735 -0.236 RESID 141 (S): C 171.496 171.496 172.129 -0.633 RESID 141 (S): CA 58.020 58.020 57.730 0.290 RESID 141 (S): CB 64.809 64.809 64.999 -0.190 RESID 141 (S): H 7.633 7.633 7.657 -0.024 RESID 142 (V): N 120.003 120.003 117.959 2.044 RESID 142 (V): HA 5.085 5.085 5.335 -0.250 RESID 142 (V): C 174.988 174.988 174.514 0.474 RESID 142 (V): CA 61.126 61.126 59.687 1.439 RESID 142 (V): CB 35.465 35.465 36.005 -0.540 RESID 142 (V): H 8.332 8.332 8.387 -0.055 RESID 143 (R): N 122.539 122.539 122.487 0.052 RESID 143 (R): HA 4.728 4.728 4.730 -0.002 RESID 143 (R): C 173.524 173.524 174.036 -0.512 RESID 143 (R): CA 54.768 54.768 54.472 0.296 RESID 143 (R): CB 33.835 33.835 33.829 0.006 RESID 143 (R): H 8.437 8.437 8.724 -0.287 RESID 144 (I): N 122.940 122.940 122.399 0.541 RESID 144 (I): HA 4.741 4.741 4.752 -0.011 RESID 144 (I): C 176.564 176.564 176.256 0.308 RESID 144 (I): CA 60.667 60.667 61.020 -0.353 RESID 144 (I): CB 38.329 38.329 39.034 -0.705 RESID 144 (I): H 8.398 8.398 8.419 -0.021 RESID 145 (I): N 122.362 122.362 122.274 0.088 RESID 145 (I): HA 4.671 4.671 4.635 0.036 RESID 145 (I): C 175.094 175.094 174.659 0.435 RESID 145 (I): CA 59.016 59.016 59.372 -0.356 RESID 145 (I): CB 41.387 41.387 41.935 -0.548 RESID 145 (I): H 9.176 9.176 9.083 0.093 RESID 146 (D): N 122.990 122.990 126.645 -3.655 RESID 146 (D): HA 4.560 4.560 4.951 -0.391 RESID 146 (D): C 175.190 175.190 175.478 -0.288 RESID 146 (D): CA 55.437 55.437 55.459 -0.021 RESID 146 (D): CB 41.088 41.088 40.493 0.595 RESID 146 (D): H 8.390 8.390 8.634 -0.244 RESID 147 (Y): N 125.108 125.108 124.727 0.381 RESID 147 (Y): HA 4.520 4.520 4.426 0.094 RESID 147 (Y): C 174.060 174.060 175.710 -1.650 RESID 147 (Y): CA 59.911 59.911 59.086 0.825 RESID 147 (Y): CB 42.677 42.677 39.246 3.431 RESID 147 (Y): H 8.396 8.396 8.119 0.277 RESID 148 (N): N 118.814 118.814 118.540 0.274 RESID 148 (N): HA 4.491 4.491 4.397 0.094 RESID 148 (N): C 173.649 173.649 173.414 0.235 RESID 148 (N): CA 53.953 53.953 54.442 -0.489 RESID 148 (N): CB 37.436 37.436 37.373 0.063 RESID 148 (N): H 8.863 8.863 8.208 0.655 RESID 149 (N): N 116.893 116.893 115.986 0.907 RESID 149 (N): HA 4.122 4.122 4.846 -0.724 RESID 149 (N): C 173.934 173.934 173.390 0.544 RESID 149 (N): CA 51.636 51.636 51.875 -0.239 RESID 149 (N): CB 40.339 40.339 41.502 -1.163 RESID 149 (N): H 7.585 7.585 8.163 -0.578 RESID 150 (W): N 120.709 120.709 119.799 0.910 RESID 150 (W): HA 4.678 4.678 5.139 -0.461 RESID 150 (W): C 177.334 177.334 176.298 1.036 RESID 150 (W): CA 57.233 57.233 57.836 -0.603 RESID 150 (W): CB 31.258 31.258 30.239 1.019 RESID 150 (W): H 9.263 9.263 8.291 0.972 RESID 151 (V): N 123.128 123.128 114.096 9.032 RESID 151 (V): HA 4.979 4.979 5.145 -0.166 RESID 151 (V): C 174.470 174.470 174.382 0.088 RESID 151 (V): CA 59.841 59.841 59.519 0.322 RESID 151 (V): CB 33.993 33.993 35.133 -1.140 RESID 151 (V): H 9.823 9.823 9.255 0.568 RESID 152 (Y): N 116.381 116.381 119.906 -3.525 RESID 152 (Y): HA 5.641 5.641 5.763 -0.122 RESID 152 (Y): C 175.174 175.174 173.684 1.490 RESID 152 (Y): CA 56.937 56.937 55.098 1.839 RESID 152 (Y): CB 46.572 46.572 42.237 4.335 RESID 152 (Y): H 8.845 8.845 9.179 -0.334 RESID 153 (D): N 115.132 115.132 120.094 -4.962 RESID 153 (D): HA 4.942 4.942 4.934 0.008 RESID 153 (D): CA 53.483 53.483 52.714 0.769 RESID 153 (D): CB 45.493 45.493 45.705 -0.212 RESID 153 (D): H 9.159 9.159 9.008 0.151 RESID 154 (L): N 125.403 125.403 122.875 2.528 RESID 154 (L): HA 4.769 4.769 4.687 0.082 RESID 154 (L): C 174.350 174.350 175.191 -0.841 RESID 154 (L): CA 53.766 53.766 53.864 -0.097 RESID 154 (L): CB 44.007 44.007 44.269 -0.262 RESID 154 (L): H 7.726 7.726 8.722 -0.996 RESID 155 (V): N 123.814 123.814 127.261 -3.447 RESID 155 (V): HA 3.325 3.325 4.102 -0.777 RESID 155 (V): C 171.326 171.326 174.202 -2.876 RESID 155 (V): CA 65.594 65.594 62.013 3.581 RESID 155 (V): CB 31.323 31.323 32.195 -0.872 RESID 155 (V): H 7.987 7.987 8.937 -0.950 RESID 156 (I): N 129.817 129.817 127.157 2.660 RESID 156 (I): HA 4.590 4.590 4.629 -0.039 RESID 156 (I): CA 56.221 56.221 56.739 -0.517 RESID 156 (I): CB 37.152 37.152 37.773 -0.621 RESID 156 (I): H 8.405 8.405 8.420 -0.015 RESID 157 (P): HA 3.960 3.960 4.045 -0.085 RESID 157 (P): C 177.753 177.753 177.712 0.041 RESID 157 (P): CA 64.867 64.867 64.514 0.353 RESID 157 (P): CB 32.242 32.242 31.825 0.417 RESID 158 (E): N 114.041 114.041 117.514 -3.473 RESID 158 (E): HA 3.798 3.798 4.120 -0.322 RESID 158 (E): C 177.331 177.331 176.773 0.558 RESID 158 (E): CA 60.352 60.352 57.761 2.591 RESID 158 (E): CB 29.790 29.790 29.958 -0.168 RESID 158 (E): H 8.514 8.514 8.619 -0.105 RESID 159 (T): HA 4.293 4.293 4.451 -0.158 RESID 159 (T): CA 61.164 61.164 61.600 -0.436 RESID 159 (T): CB 69.357 69.357 70.555 -1.198 RESID 160 (H): HA 4.558 4.558 4.146 0.412 RESID 160 (H): CA 56.471 56.471 58.042 -1.571 RESID 160 (H): CB 26.949 26.949 26.706 0.243 RESID 161 (N): N 112.009 112.009 112.905 -0.896 RESID 161 (N): HA 5.495 5.495 5.381 0.114 RESID 161 (N): C 172.784 172.784 172.973 -0.189 RESID 161 (N): CA 53.627 53.627 52.404 1.223 RESID 161 (N): CB 43.014 43.014 42.701 0.313 RESID 161 (N): H 7.409 7.409 7.557 -0.148 RESID 162 (F): N 117.936 117.936 115.329 2.607 RESID 162 (F): HA 5.669 5.669 5.439 0.230 RESID 162 (F): C 172.062 172.062 172.906 -0.844 RESID 162 (F): CA 55.767 55.767 56.167 -0.400 RESID 162 (F): CB 42.015 42.015 42.001 0.014 RESID 162 (F): H 9.122 9.122 8.974 0.148 RESID 163 (I): N 118.944 118.944 120.602 -1.658 RESID 163 (I): HA 4.525 4.525 4.756 -0.231 RESID 163 (I): C 175.944 175.944 175.595 0.349 RESID 163 (I): CA 60.419 60.419 59.263 1.156 RESID 163 (I): CB 39.099 39.099 40.548 -1.449 RESID 163 (I): H 8.138 8.138 8.056 0.082 RESID 164 (A): N 130.875 130.875 128.318 2.557 RESID 164 (A): HA 4.626 4.626 4.944 -0.318 RESID 164 (A): C 176.524 176.524 176.609 -0.085 RESID 164 (A): CA 50.869 50.869 49.350 1.519 RESID 164 (A): CB 18.245 18.245 18.934 -0.689 RESID 164 (A): H 8.855 8.855 8.522 0.333 RESID 165 (P): HA 4.055 4.055 4.356 -0.301 RESID 165 (P): C 175.696 175.696 176.849 -1.153 RESID 165 (P): CA 65.412 65.412 64.808 0.604 RESID 165 (P): CB 31.471 31.471 32.020 -0.549 RESID 166 (N): N 110.242 110.242 113.584 -3.342 RESID 166 (N): HA 4.406 4.406 4.401 0.005 RESID 166 (N): C 175.829 175.829 176.076 -0.247 RESID 166 (N): CA 51.700 51.700 53.309 -1.609 RESID 166 (N): CB 36.810 36.810 37.496 -0.686 RESID 166 (N): H 7.110 7.110 8.271 -1.161 RESID 167 (G): N 107.896 107.896 107.243 0.653 RESID 167 (G): C 174.016 174.016 173.729 0.287 RESID 167 (G): CA 44.914 44.914 44.857 0.057 RESID 167 (G): H 8.382 8.382 7.961 0.421 RESID 168 (L): N 118.313 118.313 122.957 -4.644 RESID 168 (L): HA 4.056 4.056 4.377 -0.321 RESID 168 (L): C 175.183 175.183 176.877 -1.694 RESID 168 (L): CA 55.870 55.870 55.447 0.423 RESID 168 (L): CB 40.912 40.912 42.499 -1.587 RESID 168 (L): H 7.253 7.253 8.137 -0.884 RESID 169 (V): HA 4.140 4.140 4.014 0.126 RESID 169 (V): C 175.014 175.014 175.203 -0.189 RESID 169 (V): CA 62.028 62.028 62.724 -0.696 RESID 169 (V): CB 31.514 31.514 31.652 -0.138 RESID 170 (L): N 130.247 130.247 126.340 3.907 RESID 170 (L): HA 4.730 4.730 4.887 -0.157 RESID 170 (L): CA 53.221 53.221 52.973 0.248 RESID 170 (L): CB 41.853 41.853 44.426 -2.573 RESID 170 (L): H 8.994 8.994 8.809 0.185 RESID 171 (H): HA 4.565 4.565 4.648 -0.083 RESID 171 (H): CA 55.528 55.528 56.010 -0.482 RESID 172 (N): N 125.325 125.325 121.981 3.344 RESID 172 (N): HA 4.714 4.714 4.932 -0.218 RESID 172 (N): CA 55.849 55.849 52.854 2.995 RESID 172 (N): H 7.857 7.857 7.737 0.120 N HA C CA CB H RESID 3 (A): -4.547 -0.332 0.424 0.425 2.249 -0.471 RESID 4 (R): -5.402 -0.096 -5.296 -0.788 1.658 -0.614 RESID 5 (D): -3.967 -0.154 -0.331 -1.460 -1.592 0.226 RESID 6 (T): 2.878 -0.451 -0.453 1.157 -0.029 0.237 RESID 7 (E): 6.167 -0.486 0.361 1.259 -0.594 -0.098 RESID 8 (V): -4.501 0.075 -0.063 -1.242 -1.547 -0.184 RESID 9 (Y): -7.123 0.056 0.686 0.887 0.883 -1.717 RESID 10 (Y): 0.144 0.038 -1.393 0.579 -1.490 -0.765 RESID 11 (E): -1.414 0.034 0.547 -1.532 0.214 0.560 RESID 12 (N): 3.002 -0.343 4.707 1.885 0.380 -0.150 RESID 13 (D): -2.541 -0.261 ----- -1.881 0.145 -0.008 RESID 14 (T): ----- 0.525 0.528 -2.869 2.398 ----- RESID 15 (V): 2.536 -0.228 0.335 0.268 -1.887 0.907 RESID 16 (P): ----- -0.626 -0.118 -0.470 0.847 ----- RESID 17 (H): -4.357 -0.550 -1.664 -0.379 -2.463 -0.712 RESID 18 (M): -2.317 -0.015 -0.211 0.491 -0.749 -0.671 RESID 19 (E): -2.486 0.110 0.245 -1.124 -0.172 -0.774 RESID 20 (S): 1.206 -0.098 0.412 -0.693 0.440 0.075 RESID 21 (I): -4.679 0.468 -1.108 -2.815 0.237 -0.178 RESID 22 (E): 1.665 -0.381 -0.840 -0.487 1.010 -0.926 RESID 23 (E): 3.702 -0.260 -0.106 0.557 -0.418 -0.270 RESID 24 (M): 2.889 -0.322 -0.248 0.984 -0.039 0.243 RESID 25 (Y): -1.652 -0.370 -0.814 0.898 1.295 -0.180 RESID 26 (S): -1.829 -0.035 0.565 -0.162 0.287 -0.027 RESID 27 (K): -0.419 -0.063 0.218 -0.293 -0.171 -0.128 RESID 28 (Y): -0.246 -0.301 0.180 2.623 -0.381 -0.280 RESID 29 (A): 5.068 -0.274 1.768 0.279 -0.139 0.882 RESID 30 (S): -1.734 -0.319 -0.525 0.055 -0.585 -0.442 RESID 31 (M): -0.996 -0.175 -0.503 -0.094 1.121 -0.863 RESID 32 (N): 0.504 -0.116 0.493 0.395 -0.331 0.404 RESID 33 (G): 0.875 ----- -2.471 -0.443 ----- 0.091 RESID 34 (E): -6.670 0.039 -0.061 -1.632 2.110 -0.864 RESID 35 (L): 0.353 0.115 -0.307 0.300 -0.693 0.305 RESID 36 (P): ----- 0.481 0.968 0.574 -0.729 ----- RESID 37 (F): 4.553 -0.251 -1.697 1.276 0.617 0.392 RESID 38 (D): 7.513 -0.609 -1.113 -0.175 -1.752 0.088 RESID 39 (N): 7.190 -0.011 -0.737 0.485 -1.090 -1.051 RESID 40 (G): 4.912 ----- 1.064 0.085 ----- 0.804 RESID 41 (Y): 6.715 -0.113 -1.081 0.622 0.870 0.172 RESID 42 (A): -0.857 0.583 1.242 -0.215 1.442 0.097 RESID 43 (V): -1.492 -0.175 -0.059 -0.574 1.444 0.224 RESID 44 (P): ----- -0.223 -0.813 -0.202 0.092 ----- RESID 45 (L): -5.572 -0.338 -0.981 -0.634 0.802 -0.896 RESID 46 (D): -0.541 0.035 -0.361 -0.162 0.905 -0.365 RESID 47 (N): 0.034 -0.171 -1.091 -0.110 0.461 -0.479 RESID 48 (V): 1.751 -0.391 -0.339 0.608 0.428 0.214 RESID 49 (F): 0.021 -0.306 -0.272 0.097 -0.273 -0.196 RESID 50 (V): -0.785 0.277 1.315 -0.623 -1.005 -0.236 RESID 51 (Y): -4.348 -0.099 0.645 1.621 1.597 0.483 RESID 52 (T): -6.481 0.054 -2.286 -0.456 -1.000 -0.123 RESID 53 (L): 1.886 -0.443 -0.036 -0.093 -0.554 0.322 RESID 54 (D): 1.516 -0.019 -0.541 -0.266 -0.515 0.350 RESID 55 (I): -1.041 -0.360 0.137 2.777 0.875 -0.373 RESID 56 (A): 0.740 -0.084 -0.605 0.365 -0.682 0.334 RESID 57 (S): -1.967 -0.080 0.590 -0.305 0.524 -0.765 RESID 58 (G): 2.728 ----- -0.940 0.565 ----- 0.449 RESID 59 (E): -1.102 -0.106 -0.810 1.324 1.399 -0.057 RESID 60 (I): -4.454 0.715 -0.042 -2.572 1.076 -0.541 RESID 61 (K): -2.061 0.005 -0.194 -0.313 0.614 -0.242 RESID 62 (K): -0.671 -0.336 0.226 -0.416 0.031 -0.176 RESID 63 (T): 1.184 -0.063 -1.083 0.601 -0.401 0.185 RESID 64 (R): -0.333 -0.078 1.612 -0.220 0.963 -0.935 RESID 65 (A): 1.105 -0.071 0.447 0.231 -0.618 -0.340 RESID 66 (S): -2.433 0.062 0.798 -0.109 0.544 0.313 RESID 67 (Y): 2.102 -0.155 -0.883 1.043 1.131 -0.070 RESID 68 (I): -0.004 0.695 -1.402 -1.185 1.250 0.039 RESID 69 (Y): 2.841 0.359 0.032 -1.015 0.556 -0.135 RESID 70 (R): -0.773 -0.419 -1.235 -0.489 -0.479 -0.175 RESID 71 (E): -4.042 -0.238 -0.388 -0.044 -0.601 -1.042 RESID 72 (K): 3.632 -0.164 0.910 0.946 -0.483 0.076 RESID 73 (V): -1.448 -0.031 0.144 -0.061 0.319 -0.420 RESID 74 (E): -1.251 -0.190 1.389 2.381 0.924 -0.543 RESID 75 (K): -0.998 -0.053 0.122 0.322 0.593 0.401 RESID 76 (L): -6.680 -0.173 0.289 -1.089 -1.794 -0.684 RESID 77 (I): -1.293 -0.306 0.407 -0.656 -2.577 0.140 RESID 78 (E): -1.583 -0.128 -0.068 -0.256 0.244 0.579 RESID 79 (I): 3.098 -0.199 0.032 0.493 0.071 0.245 RESID 80 (K): 0.413 -0.492 0.055 0.879 -1.738 -0.144 RESID 81 (L): -0.804 0.311 2.034 -0.152 -0.227 -0.537 RESID 82 (S): 2.630 -0.109 -0.938 0.408 -0.756 0.601 RESID 83 (S): -1.759 -0.156 -0.143 -1.127 -0.137 -0.648 RESID 84 (G): -0.196 ----- 0.100 -0.455 ----- 0.036 RESID 85 (Y): -2.042 0.029 0.147 -0.819 -0.593 -0.916 RESID 86 (S): 0.315 0.086 -0.072 0.017 -0.091 0.627 RESID 87 (L): 1.156 -0.225 -2.345 -0.064 -0.676 -0.278 RESID 88 (K): -0.456 0.094 -0.047 0.307 -0.048 0.016 RESID 89 (V): -6.158 0.397 0.002 -1.520 1.398 -0.382 RESID 90 (T): -2.373 -0.254 -1.185 0.532 -0.308 0.394 RESID 91 (P): ----- -0.134 -2.012 0.872 0.503 ----- RESID 92 (S): -5.155 0.168 -0.803 -2.004 0.880 -0.464 RESID 93 (H): 4.273 -0.446 0.870 1.306 2.497 0.397 RESID 94 (P): ----- -0.103 0.244 -0.255 0.432 ----- RESID 95 (V): 6.555 -0.010 -0.871 0.673 -0.975 0.812 RESID 96 (L): 2.955 -0.355 -0.738 0.848 -1.677 0.133 RESID 97 (L): 0.916 0.459 1.282 -1.041 -0.026 -0.111 RESID 98 (F): -3.699 -0.067 0.676 -0.442 0.536 -0.750 RESID 99 (R): 5.574 -0.199 -1.000 -0.151 0.471 0.304 RESID 100 (D): 4.756 -0.268 -0.820 -0.836 -1.794 -0.447 RESID 101 (G): 0.123 ----- 0.184 -1.169 ----- -2.126 RESID 102 (L): -0.992 0.199 0.782 0.737 0.639 -0.364 RESID 103 (Q): 0.713 -0.211 -0.379 1.001 1.302 0.766 RESID 104 (W): 0.357 -0.233 0.587 -0.613 -0.782 -0.063 RESID 105 (V): 3.931 0.029 -1.025 0.620 1.063 0.481 RESID 106 (P): ----- -0.527 0.172 0.802 0.117 ----- RESID 107 (A): -0.961 -0.034 -0.776 0.810 1.406 0.136 RESID 108 (A): -4.943 -0.150 -0.377 -0.062 0.350 0.361 RESID 109 (E): -0.202 -0.320 1.022 0.000 -0.307 0.375 RESID 110 (V): 2.467 -0.600 -1.456 0.285 -1.093 0.270 RESID 111 (K): 1.452 0.030 -0.473 0.624 1.111 -0.086 RESID 112 (P): ----- -0.364 0.250 -0.021 0.163 ----- RESID 113 (G): 0.048 ----- 0.894 0.261 ----- 0.782 RESID 114 (D): -1.511 0.162 -0.580 0.290 0.989 0.187 RESID 115 (V): -1.649 -0.170 -0.851 0.227 0.718 0.638 RESID 116 (V): -1.152 -0.111 -0.146 0.330 -0.338 -0.362 RESID 117 (V): 3.222 0.021 -0.310 -0.004 1.071 -0.195 RESID 118 (G): 0.063 ----- 0.028 -1.741 ----- -0.379 RESID 119 (V): -3.238 0.120 1.395 0.072 -1.626 0.604 RESID 120 (R): -0.616 -0.260 ----- -0.268 -0.119 -0.584 RESID 122 (E): ----- -0.267 -0.590 -0.052 0.689 ----- RESID 123 (V): -2.495 -0.144 -0.755 -0.784 -0.558 0.142 RESID 124 (L): ----- -0.547 ----- -0.046 -0.766 ----- RESID 125 (R): -1.046 -0.104 ----- 0.149 0.037 0.046 RESID 128 (I): ----- 0.213 0.354 -0.466 0.968 ----- RESID 129 (I): -3.504 -0.073 -0.840 0.710 -0.127 -0.176 RESID 130 (S): -4.275 0.141 -0.228 -0.616 1.067 -0.580 RESID 131 (K): -2.999 -0.128 ----- 1.097 0.368 -0.137 RESID 132 (G): -1.197 ----- -0.951 0.840 ----- -0.388 RESID 133 (E): 1.369 -0.398 0.556 0.321 -1.394 -0.696 RESID 134 (L): ----- -0.433 0.271 0.380 -2.856 ----- RESID 135 (E): 1.717 -0.603 -1.234 -0.479 -0.838 -0.265 RESID 136 (F): 7.117 -0.715 1.354 0.075 -2.964 0.516 RESID 137 (H): 5.161 -0.311 0.377 -1.060 1.543 0.220 RESID 138 (E): 0.735 -0.342 0.737 1.618 -0.213 -0.260 RESID 139 (V): 0.197 -0.068 1.259 -0.025 -0.368 0.325 RESID 140 (S): 4.115 0.005 -0.091 -0.233 0.214 0.522 RESID 141 (S): -0.510 -0.236 -0.633 0.290 -0.190 -0.024 RESID 142 (V): 2.044 -0.250 0.474 1.439 -0.540 -0.055 RESID 143 (R): 0.052 -0.002 -0.512 0.296 0.006 -0.287 RESID 144 (I): 0.541 -0.011 0.308 -0.353 -0.705 -0.021 RESID 145 (I): 0.088 0.036 0.435 -0.356 -0.548 0.093 RESID 146 (D): -3.655 -0.391 -0.288 -0.021 0.595 -0.244 RESID 147 (Y): 0.381 0.094 -1.650 0.825 3.431 0.277 RESID 148 (N): 0.274 0.094 0.235 -0.489 0.063 0.655 RESID 149 (N): 0.907 -0.724 0.544 -0.239 -1.163 -0.578 RESID 150 (W): 0.910 -0.461 1.036 -0.603 1.019 0.972 RESID 151 (V): 9.032 -0.166 0.088 0.322 -1.140 0.568 RESID 152 (Y): -3.525 -0.122 1.490 1.839 4.335 -0.334 RESID 153 (D): -4.962 0.008 ----- 0.769 -0.212 0.151 RESID 154 (L): 2.528 0.082 -0.841 -0.097 -0.262 -0.996 RESID 155 (V): -3.447 -0.777 -2.876 3.581 -0.872 -0.950 RESID 156 (I): 2.660 -0.039 ----- -0.517 -0.621 -0.015 RESID 157 (P): ----- -0.085 0.041 0.353 0.417 ----- RESID 158 (E): -3.473 -0.322 0.558 2.591 -0.168 -0.105 RESID 159 (T): ----- -0.158 ----- -0.436 -1.198 ----- RESID 160 (H): ----- 0.412 ----- -1.571 0.243 ----- RESID 161 (N): -0.896 0.114 -0.189 1.223 0.313 -0.148 RESID 162 (F): 2.607 0.230 -0.844 -0.400 0.014 0.148 RESID 163 (I): -1.658 -0.231 0.349 1.156 -1.449 0.082 RESID 164 (A): 2.557 -0.318 -0.085 1.519 -0.689 0.333 RESID 165 (P): ----- -0.301 -1.153 0.604 -0.549 ----- RESID 166 (N): -3.342 0.005 -0.247 -1.609 -0.686 -1.161 RESID 167 (G): 0.653 ----- 0.287 0.057 ----- 0.421 RESID 168 (L): -4.644 -0.321 -1.694 0.423 -1.587 -0.884 RESID 169 (V): ----- 0.126 -0.189 -0.696 -0.138 ----- RESID 170 (L): 3.907 -0.157 ----- 0.248 -2.573 0.185 RESID 171 (H): ----- -0.083 ----- -0.482 ----- ----- RESID 172 (N): 3.344 -0.218 ----- 2.995 ----- 0.120 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 150 Average Difference: 0.096 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 177 Average Difference: 0.111 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 156 Average Difference: 0.141 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 168 Average Difference: -0.067 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 157 Average Difference: 0.005 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 150 Average Difference: 0.089 +/- 0.519 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 115.832 -0.029 RESID 2 (F): HA 5.594 5.594 5.222 0.372 RESID 2 (F): C 176.334 176.334 174.814 1.520 RESID 2 (F): CA 54.534 54.534 55.593 -1.059 RESID 2 (F): CB 42.569 42.569 43.005 -0.436 RESID 2 (F): H 9.028 9.028 8.445 0.583 RESID 3 (A): N 117.936 117.936 122.435 -4.499 RESID 3 (A): HA 4.203 4.203 4.378 -0.175 RESID 3 (A): C 179.467 179.467 178.888 0.579 RESID 3 (A): CA 53.158 53.158 52.683 0.475 RESID 3 (A): CB 21.790 21.790 19.412 2.378 RESID 3 (A): H 8.153 8.153 8.506 -0.353 RESID 4 (R): N 117.304 117.304 123.104 -5.800 RESID 4 (R): HA 4.126 4.126 4.211 -0.085 RESID 4 (R): C 172.291 172.291 177.664 -5.373 RESID 4 (R): CA 58.125 58.125 58.839 -0.714 RESID 4 (R): CB 31.551 31.551 29.754 1.797 RESID 4 (R): H 8.087 8.087 8.824 -0.737 RESID 5 (D): N 114.648 114.648 117.985 -3.337 RESID 5 (D): HA 4.624 4.624 4.668 -0.044 RESID 5 (D): C 176.340 176.340 176.932 -0.592 RESID 5 (D): CA 52.670 52.670 55.629 -2.959 RESID 5 (D): CB 39.353 39.353 40.691 -1.338 RESID 5 (D): H 8.575 8.575 8.031 0.544 RESID 6 (T): N 119.375 119.375 116.389 2.986 RESID 6 (T): HA 3.892 3.892 4.357 -0.465 RESID 6 (T): C 173.480 173.480 173.692 -0.212 RESID 6 (T): CA 64.915 64.915 63.715 1.200 RESID 6 (T): CB 69.832 69.832 70.127 -0.295 RESID 6 (T): H 7.839 7.839 7.682 0.157 RESID 7 (E): N 129.415 129.415 123.726 5.689 RESID 7 (E): HA 4.365 4.365 4.831 -0.466 RESID 7 (E): C 175.101 175.101 174.232 0.869 RESID 7 (E): CA 56.940 56.940 55.604 1.336 RESID 7 (E): CB 30.968 30.968 31.683 -0.715 RESID 7 (E): H 8.486 8.486 8.555 -0.069 RESID 8 (V): N 115.414 115.414 120.211 -4.797 RESID 8 (V): HA 4.591 4.591 4.605 -0.014 RESID 8 (V): C 173.395 173.395 173.218 0.177 RESID 8 (V): CA 60.165 60.165 60.950 -0.785 RESID 8 (V): CB 35.368 35.368 36.210 -0.842 RESID 8 (V): H 8.822 8.822 8.843 -0.021 RESID 9 (Y): N 120.860 120.860 126.006 -5.146 RESID 9 (Y): HA 5.606 5.606 5.556 0.050 RESID 9 (Y): C 174.443 174.443 173.840 0.603 RESID 9 (Y): CA 56.104 56.104 56.567 -0.463 RESID 9 (Y): CB 41.601 41.601 41.497 0.104 RESID 9 (Y): H 7.022 7.022 8.851 -1.829 RESID 10 (Y): N 123.826 123.826 123.223 0.603 RESID 10 (Y): HA 5.107 5.107 5.206 -0.099 RESID 10 (Y): C 171.645 171.645 172.631 -0.986 RESID 10 (Y): CA 55.883 55.883 55.892 -0.008 RESID 10 (Y): CB 39.757 39.757 41.027 -1.270 RESID 10 (Y): H 8.238 8.238 8.739 -0.501 RESID 11 (E): N 117.049 117.049 118.670 -1.621 RESID 11 (E): HA 5.202 5.202 5.138 0.064 RESID 11 (E): C 175.621 175.621 175.049 0.572 RESID 11 (E): CA 53.583 53.583 54.896 -1.313 RESID 11 (E): CB 33.741 33.741 34.245 -0.504 RESID 11 (E): H 9.475 9.475 9.026 0.449 RESID 12 (N): N 124.309 124.309 120.412 3.897 RESID 12 (N): HA 5.083 5.083 5.375 -0.292 RESID 12 (N): C 178.865 178.865 174.255 4.610 RESID 12 (N): CA 54.681 54.681 53.137 1.544 RESID 12 (N): CB 42.562 42.562 42.142 0.420 RESID 12 (N): H 8.557 8.557 8.624 -0.067 RESID 13 (D): N 118.202 118.202 122.558 -4.356 RESID 13 (D): HA 4.196 4.196 4.429 -0.233 RESID 13 (D): CA 53.719 53.719 55.568 -1.849 RESID 13 (D): CB 40.520 40.520 40.260 0.260 RESID 13 (D): H 9.156 9.156 9.328 -0.172 RESID 14 (T): HA 4.447 4.447 3.880 0.567 RESID 14 (T): C 173.920 173.920 173.868 0.052 RESID 14 (T): CA 61.183 61.183 63.924 -2.741 RESID 14 (T): CB 70.379 70.379 67.900 2.479 RESID 15 (V): N 123.244 123.244 119.235 4.009 RESID 15 (V): HA 4.418 4.418 4.593 -0.175 RESID 15 (V): C 173.932 173.932 173.257 0.675 RESID 15 (V): CA 59.552 59.552 58.759 0.793 RESID 15 (V): CB 33.700 33.700 35.237 -1.537 RESID 15 (V): H 8.813 8.813 7.816 0.997 RESID 16 (P): HA 4.415 4.415 4.804 -0.389 RESID 16 (P): C 175.734 175.734 175.583 0.151 RESID 16 (P): CA 62.178 62.178 62.279 -0.101 RESID 16 (P): CB 33.102 33.102 32.271 0.831 RESID 17 (H): N 118.014 118.014 119.776 -1.762 RESID 17 (H): HA 4.254 4.254 4.670 -0.416 RESID 17 (H): C 172.199 172.199 173.649 -1.450 RESID 17 (H): CA 54.860 54.860 55.073 -0.213 RESID 17 (H): CB 31.029 31.029 33.375 -2.346 RESID 17 (H): H 8.403 8.403 8.604 -0.201 RESID 18 (M): N 120.500 120.500 124.146 -3.646 RESID 18 (M): HA 5.456 5.456 5.346 0.110 RESID 18 (M): C 174.777 174.777 174.123 0.654 RESID 18 (M): CA 55.153 55.153 54.892 0.261 RESID 18 (M): CB 34.844 34.844 34.995 -0.151 RESID 18 (M): H 8.018 8.018 8.665 -0.647 RESID 19 (E): N 119.849 119.849 123.853 -4.004 RESID 19 (E): HA 4.818 4.818 4.849 -0.031 RESID 19 (E): C 174.613 174.613 174.075 0.538 RESID 19 (E): CA 54.070 54.070 54.946 -0.876 RESID 19 (E): CB 31.905 31.905 32.850 -0.945 RESID 19 (E): H 8.171 8.171 9.155 -0.984 RESID 20 (S): N 115.550 115.550 114.171 1.379 RESID 20 (S): HA 4.633 4.633 4.803 -0.170 RESID 20 (S): C 176.247 176.247 175.726 0.521 RESID 20 (S): CA 58.311 58.311 59.113 -0.802 RESID 20 (S): CB 64.446 64.446 64.153 0.292 RESID 20 (S): H 8.758 8.758 8.817 -0.059 RESID 21 (I): N 121.052 121.052 125.843 -4.791 RESID 21 (I): HA 4.077 4.077 3.634 0.443 RESID 21 (I): C 175.552 175.552 176.373 -0.821 RESID 21 (I): CA 60.815 60.815 63.492 -2.677 RESID 21 (I): CB 38.198 38.198 38.022 0.176 RESID 21 (I): H 8.835 8.835 8.766 0.069 RESID 22 (E): N 120.365 120.365 118.292 2.073 RESID 22 (E): HA 3.592 3.592 3.970 -0.378 RESID 22 (E): C 178.128 178.128 179.023 -0.895 RESID 22 (E): CA 59.058 59.058 59.381 -0.323 RESID 22 (E): CB 29.760 29.760 28.704 1.056 RESID 22 (E): H 7.234 7.234 8.240 -1.006 RESID 23 (E): N 123.307 123.307 120.088 3.219 RESID 23 (E): HA 3.969 3.969 4.139 -0.170 RESID 23 (E): C 178.824 178.824 179.027 -0.203 RESID 23 (E): CA 59.207 59.207 58.760 0.447 RESID 23 (E): CB 29.233 29.233 29.763 -0.530 RESID 23 (E): H 7.569 7.569 7.891 -0.322 RESID 24 (M): N 122.370 122.370 118.855 3.515 RESID 24 (M): HA 3.897 3.897 4.260 -0.363 RESID 24 (M): C 177.832 177.832 178.140 -0.308 RESID 24 (M): CA 60.181 60.181 58.935 1.246 RESID 24 (M): CB 32.355 32.355 32.616 -0.261 RESID 24 (M): H 8.068 8.068 7.566 0.502 RESID 25 (Y): N 118.892 118.892 121.001 -2.109 RESID 25 (Y): HA 3.698 3.698 4.080 -0.382 RESID 25 (Y): C 176.770 176.770 177.592 -0.822 RESID 25 (Y): CA 62.577 62.577 61.596 0.981 RESID 25 (Y): CB 39.512 39.512 38.235 1.277 RESID 25 (Y): H 8.677 8.677 8.882 -0.205 RESID 26 (S): N 112.843 112.843 114.823 -1.980 RESID 26 (S): HA 4.006 4.006 4.196 -0.190 RESID 26 (S): C 177.237 177.237 176.719 0.518 RESID 26 (S): CA 61.683 61.683 61.918 -0.235 RESID 26 (S): CB 62.995 62.995 62.776 0.219 RESID 26 (S): H 8.145 8.145 7.866 0.279 RESID 27 (K): N 121.857 121.857 122.906 -1.049 RESID 27 (K): HA 3.806 3.806 3.938 -0.132 RESID 27 (K): C 179.315 179.315 178.933 0.382 RESID 27 (K): CA 59.341 59.341 59.667 -0.326 RESID 27 (K): CB 32.216 32.216 32.265 -0.049 RESID 27 (K): H 7.801 7.801 7.680 0.121 RESID 28 (Y): N 117.347 117.347 118.660 -1.313 RESID 28 (Y): HA 3.974 3.974 4.149 -0.175 RESID 28 (Y): C 178.072 178.072 177.941 0.131 RESID 28 (Y): CA 63.495 63.495 61.383 2.112 RESID 28 (Y): CB 37.825 37.825 38.238 -0.413 RESID 28 (Y): H 7.996 7.996 8.186 -0.190 RESID 29 (A): N 126.231 126.231 121.332 4.899 RESID 29 (A): HA 3.791 3.791 4.022 -0.231 RESID 29 (A): C 181.180 181.180 179.271 1.909 RESID 29 (A): CA 55.167 55.167 54.847 0.320 RESID 29 (A): CB 17.622 17.622 18.110 -0.488 RESID 29 (A): H 9.434 9.434 8.673 0.761 RESID 30 (S): N 111.894 111.894 113.505 -1.611 RESID 30 (S): HA 4.062 4.062 4.281 -0.219 RESID 30 (S): C 174.893 174.893 176.286 -1.393 RESID 30 (S): CA 61.078 61.078 60.991 0.087 RESID 30 (S): CB 62.944 62.944 63.346 -0.402 RESID 30 (S): H 7.204 7.204 7.975 -0.771 RESID 31 (M): N 118.043 118.043 119.302 -1.259 RESID 31 (M): HA 4.210 4.210 4.314 -0.104 RESID 31 (M): C 176.955 176.955 177.842 -0.887 RESID 31 (M): CA 58.001 58.001 58.150 -0.149 RESID 31 (M): CB 35.017 35.017 33.695 1.322 RESID 31 (M): H 6.932 6.932 7.811 -0.879 RESID 32 (N): N 115.159 115.159 114.486 0.673 RESID 32 (N): HA 4.787 4.787 4.912 -0.125 RESID 32 (N): C 176.257 176.257 175.353 0.904 RESID 32 (N): CA 53.266 53.266 52.813 0.453 RESID 32 (N): CB 39.912 39.912 40.163 -0.251 RESID 32 (N): H 8.651 8.651 8.261 0.390 RESID 33 (G): N 110.477 110.477 108.705 1.772 RESID 33 (G): C 169.958 169.958 172.538 -2.580 RESID 33 (G): CA 44.388 44.388 44.755 -0.367 RESID 33 (G): H 7.592 7.592 7.283 0.309 RESID 34 (E): N 113.563 113.563 120.370 -6.807 RESID 34 (E): HA 5.028 5.028 5.093 -0.065 RESID 34 (E): C 175.936 175.936 175.747 0.189 RESID 34 (E): CA 54.112 54.112 55.519 -1.407 RESID 34 (E): CB 34.125 34.125 31.987 2.138 RESID 34 (E): H 7.595 7.595 8.474 -0.879 RESID 35 (L): N 125.347 125.347 125.502 -0.155 RESID 35 (L): HA 5.102 5.102 4.955 0.147 RESID 35 (L): C 174.253 174.253 174.364 -0.111 RESID 35 (L): CA 52.102 52.102 51.615 0.487 RESID 35 (L): CB 43.977 43.977 44.224 -0.247 RESID 35 (L): H 9.367 9.367 9.170 0.197 RESID 36 (P): HA 4.371 4.371 3.758 0.613 RESID 36 (P): C 176.558 176.558 175.686 0.872 RESID 36 (P): CA 63.039 63.039 62.328 0.711 RESID 36 (P): CB 31.452 31.452 32.154 -0.702 RESID 37 (F): N 126.409 126.409 123.009 3.400 RESID 37 (F): HA 4.288 4.288 4.559 -0.271 RESID 37 (F): C 173.457 173.457 175.223 -1.766 RESID 37 (F): CA 57.970 57.970 56.786 1.184 RESID 37 (F): CB 43.043 43.043 42.604 0.439 RESID 37 (F): H 8.238 8.238 7.926 0.312 RESID 38 (D): N 127.811 127.811 120.210 7.601 RESID 38 (D): HA 3.798 3.798 4.399 -0.601 RESID 38 (D): C 175.643 175.643 176.763 -1.120 RESID 38 (D): CA 56.400 56.400 56.391 0.009 RESID 38 (D): CB 39.306 39.306 41.010 -1.704 RESID 38 (D): H 8.458 8.458 8.237 0.221 RESID 39 (N): N 121.911 121.911 115.328 6.583 RESID 39 (N): HA 4.937 4.937 4.907 0.030 RESID 39 (N): C 174.420 174.420 174.741 -0.321 RESID 39 (N): CA 53.242 53.242 53.414 -0.172 RESID 39 (N): CB 39.184 39.184 40.514 -1.330 RESID 39 (N): H 7.967 7.967 8.760 -0.793 RESID 40 (G): N 110.954 110.954 106.325 4.629 RESID 40 (G): C 172.869 172.869 171.849 1.020 RESID 40 (G): CA 45.774 45.774 45.890 -0.116 RESID 40 (G): H 8.536 8.536 7.836 0.700 RESID 41 (Y): N 126.116 126.116 119.662 6.454 RESID 41 (Y): HA 5.242 5.242 5.594 -0.352 RESID 41 (Y): C 172.543 172.543 173.715 -1.172 RESID 41 (Y): CA 57.343 57.343 57.098 0.245 RESID 41 (Y): CB 44.523 44.523 43.860 0.663 RESID 41 (Y): H 8.745 8.745 8.254 0.491 RESID 42 (A): N 120.696 120.696 121.873 -1.177 RESID 42 (A): HA 5.957 5.957 5.464 0.493 RESID 42 (A): C 176.157 176.157 174.923 1.234 RESID 42 (A): CA 50.071 50.071 49.873 0.198 RESID 42 (A): CB 24.628 24.628 23.050 1.578 RESID 42 (A): H 9.509 9.509 9.392 0.117 RESID 43 (V): N 120.797 120.797 121.340 -0.543 RESID 43 (V): HA 4.808 4.808 4.970 -0.162 RESID 43 (V): C 174.184 174.184 174.096 0.088 RESID 43 (V): CA 57.765 57.765 58.340 -0.575 RESID 43 (V): CB 35.832 35.832 35.021 0.811 RESID 43 (V): H 9.009 9.009 8.845 0.164 RESID 44 (P): HA 4.293 4.293 4.573 -0.280 RESID 44 (P): C 175.112 175.112 175.804 -0.692 RESID 44 (P): CA 62.372 62.372 62.514 -0.142 RESID 44 (P): CB 32.388 32.388 32.176 0.212 RESID 45 (L): N 117.422 117.422 124.540 -7.118 RESID 45 (L): HA 4.105 4.105 4.437 -0.332 RESID 45 (L): C 175.115 175.115 175.725 -0.610 RESID 45 (L): CA 53.075 53.075 53.325 -0.251 RESID 45 (L): CB 44.323 44.323 43.264 1.059 RESID 45 (L): H 7.239 7.239 8.007 -0.768 RESID 46 (D): N 120.030 120.030 120.618 -0.588 RESID 46 (D): HA 4.648 4.648 4.676 -0.028 RESID 46 (D): C 175.048 175.048 175.692 -0.644 RESID 46 (D): CA 53.397 53.397 53.440 -0.043 RESID 46 (D): CB 43.053 43.053 42.184 0.869 RESID 46 (D): H 7.998 7.998 8.547 -0.549 RESID 47 (N): N 120.126 120.126 120.484 -0.358 RESID 47 (N): HA 4.027 4.027 4.168 -0.141 RESID 47 (N): C 172.880 172.880 173.629 -0.749 RESID 47 (N): CA 54.059 54.059 54.108 -0.049 RESID 47 (N): CB 38.245 38.245 37.772 0.473 RESID 47 (N): H 8.182 8.182 8.761 -0.579 RESID 48 (V): N 118.757 118.757 116.926 1.831 RESID 48 (V): HA 4.513 4.513 4.978 -0.465 RESID 48 (V): C 174.644 174.644 174.557 0.087 RESID 48 (V): CA 62.134 62.134 60.872 1.262 RESID 48 (V): CB 32.769 32.769 33.947 -1.178 RESID 48 (V): H 7.875 7.875 7.706 0.169 RESID 49 (F): N 125.701 125.701 125.506 0.195 RESID 49 (F): HA 5.141 5.141 5.650 -0.509 RESID 49 (F): C 174.588 174.588 174.893 -0.305 RESID 49 (F): CA 56.307 56.307 56.098 0.209 RESID 49 (F): CB 42.885 42.885 43.273 -0.388 RESID 49 (F): H 9.091 9.091 9.082 0.009 RESID 50 (V): N 111.497 111.497 112.401 -0.904 RESID 50 (V): HA 4.792 4.792 4.883 -0.091 RESID 50 (V): C 175.105 175.105 173.836 1.269 RESID 50 (V): CA 58.748 58.748 59.810 -1.062 RESID 50 (V): CB 34.786 34.786 35.930 -1.144 RESID 50 (V): H 8.945 8.945 9.193 -0.248 RESID 51 (Y): N 118.900 118.900 123.013 -4.113 RESID 51 (Y): HA 5.153 5.153 5.492 -0.339 RESID 51 (Y): C 174.963 174.963 174.367 0.596 RESID 51 (Y): CA 58.434 58.434 56.461 1.973 RESID 51 (Y): CB 40.458 40.458 39.247 1.211 RESID 51 (Y): H 9.307 9.307 9.202 0.105 RESID 52 (T): N 115.444 115.444 121.620 -6.176 RESID 52 (T): HA 4.646 4.646 4.600 0.046 RESID 52 (T): C 170.084 170.084 172.463 -2.379 RESID 52 (T): CA 59.514 59.514 59.739 -0.225 RESID 52 (T): CB 70.842 70.842 71.846 -1.004 RESID 52 (T): H 9.094 9.094 9.300 -0.206 RESID 53 (L): N 128.005 128.005 126.125 1.880 RESID 53 (L): HA 4.849 4.849 5.176 -0.327 RESID 53 (L): C 175.438 175.438 175.658 -0.220 RESID 53 (L): CA 53.344 53.344 53.797 -0.453 RESID 53 (L): CB 45.361 45.361 45.631 -0.270 RESID 53 (L): H 8.769 8.769 8.472 0.297 RESID 54 (D): N 127.245 127.245 127.139 0.106 RESID 54 (D): HA 4.803 4.803 4.916 -0.113 RESID 54 (D): C 176.380 176.380 176.711 -0.331 RESID 54 (D): CA 52.635 52.635 52.348 0.287 RESID 54 (D): CB 41.425 41.425 40.980 0.445 RESID 54 (D): H 8.862 8.862 8.568 0.294 RESID 55 (I): N 123.723 123.723 124.277 -0.554 RESID 55 (I): HA 3.550 3.550 3.947 -0.397 RESID 55 (I): C 176.745 176.745 176.748 -0.003 RESID 55 (I): CA 64.418 64.418 61.824 2.594 RESID 55 (I): CB 37.910 37.910 36.954 0.956 RESID 55 (I): H 8.411 8.411 8.444 -0.033 RESID 56 (A): N 122.180 122.180 120.853 1.327 RESID 56 (A): HA 4.197 4.197 4.270 -0.073 RESID 56 (A): C 178.897 178.897 178.815 0.082 RESID 56 (A): CA 54.531 54.531 54.250 0.281 RESID 56 (A): CB 18.680 18.680 19.454 -0.774 RESID 56 (A): H 8.176 8.176 8.094 0.082 RESID 57 (S): N 109.857 109.857 111.761 -1.904 RESID 57 (S): HA 4.494 4.494 4.560 -0.066 RESID 57 (S): C 176.008 176.008 175.968 0.040 RESID 57 (S): CA 58.195 58.195 58.477 -0.282 RESID 57 (S): CB 65.489 65.489 65.807 -0.318 RESID 57 (S): H 7.524 7.524 8.073 -0.549 RESID 58 (G): N 113.073 113.073 112.970 0.103 RESID 58 (G): C 173.226 173.226 173.774 -0.548 RESID 58 (G): CA 45.959 45.959 45.540 0.419 RESID 58 (G): H 8.529 8.529 8.612 -0.083 RESID 59 (E): N 119.049 119.049 120.581 -1.532 RESID 59 (E): HA 4.358 4.358 4.300 0.058 RESID 59 (E): C 175.149 175.149 175.892 -0.743 RESID 59 (E): CA 56.564 56.564 55.708 0.856 RESID 59 (E): CB 32.141 32.141 30.733 1.408 RESID 59 (E): H 7.716 7.716 7.866 -0.150 RESID 60 (I): N 123.022 123.022 126.556 -3.534 RESID 60 (I): HA 5.020 5.020 4.423 0.597 RESID 60 (I): C 175.430 175.430 175.385 0.045 RESID 60 (I): CA 59.819 59.819 61.669 -1.850 RESID 60 (I): CB 38.821 38.821 37.998 0.823 RESID 60 (I): H 8.270 8.270 8.791 -0.521 RESID 61 (K): N 123.337 123.337 126.018 -2.681 RESID 61 (K): HA 4.784 4.784 4.841 -0.057 RESID 61 (K): C 173.959 173.959 174.151 -0.192 RESID 61 (K): CA 54.059 54.059 54.119 -0.060 RESID 61 (K): CB 35.950 35.950 35.683 0.267 RESID 61 (K): H 8.608 8.608 8.896 -0.288 RESID 62 (K): N 120.975 120.975 122.692 -1.717 RESID 62 (K): HA 5.009 5.009 5.199 -0.190 RESID 62 (K): C 176.663 176.663 176.468 0.195 RESID 62 (K): CA 55.296 55.296 55.913 -0.616 RESID 62 (K): CB 34.274 34.274 33.974 0.300 RESID 62 (K): H 8.377 8.377 8.610 -0.233 RESID 63 (T): N 119.210 119.210 119.723 -0.513 RESID 63 (T): HA 4.789 4.789 5.050 -0.261 RESID 63 (T): C 171.618 171.618 172.675 -1.057 RESID 63 (T): CA 60.560 60.560 60.431 0.129 RESID 63 (T): CB 70.354 70.354 71.418 -1.064 RESID 63 (T): H 9.161 9.161 9.179 -0.018 RESID 64 (R): N 123.382 123.382 125.110 -1.728 RESID 64 (R): HA 4.334 4.334 4.837 -0.503 RESID 64 (R): C 176.315 176.315 175.027 1.288 RESID 64 (R): CA 56.264 56.264 54.669 1.595 RESID 64 (R): CB 31.797 31.797 30.659 1.138 RESID 64 (R): H 7.681 7.681 8.322 -0.641 RESID 65 (A): N 123.625 123.625 125.526 -1.901 RESID 65 (A): HA 4.729 4.729 4.753 -0.024 RESID 65 (A): C 176.171 176.171 175.783 0.388 RESID 65 (A): CA 50.258 50.258 50.008 0.250 RESID 65 (A): CB 20.725 20.725 20.826 -0.101 RESID 65 (A): H 7.712 7.712 8.270 -0.558 RESID 66 (S): N 114.972 114.972 116.745 -1.773 RESID 66 (S): HA 4.431 4.431 4.410 0.021 RESID 66 (S): C 174.716 174.716 173.673 1.043 RESID 66 (S): CA 59.415 59.415 58.802 0.613 RESID 66 (S): CB 64.509 64.509 64.068 0.441 RESID 66 (S): H 8.722 8.722 8.487 0.235 RESID 67 (Y): N 114.592 114.592 112.944 1.648 RESID 67 (Y): HA 5.009 5.009 5.073 -0.064 RESID 67 (Y): C 172.925 172.925 173.824 -0.899 RESID 67 (Y): CA 56.689 56.689 55.706 0.983 RESID 67 (Y): CB 41.056 41.056 39.958 1.098 RESID 67 (Y): H 6.904 6.904 6.920 -0.016 RESID 68 (I): N 118.500 118.500 118.520 -0.020 RESID 68 (I): HA 5.028 5.028 4.468 0.560 RESID 68 (I): C 173.774 173.774 175.175 -1.401 RESID 68 (I): CA 59.757 59.757 61.024 -1.267 RESID 68 (I): CB 40.456 40.456 38.926 1.530 RESID 68 (I): H 8.740 8.740 8.572 0.168 RESID 69 (Y): N 128.743 128.743 126.671 2.072 RESID 69 (Y): HA 5.947 5.947 5.520 0.427 RESID 69 (Y): C 173.785 173.785 173.438 0.347 RESID 69 (Y): CA 55.555 55.555 56.400 -0.845 RESID 69 (Y): CB 43.769 43.769 43.094 0.675 RESID 69 (Y): H 9.214 9.214 9.292 -0.078 RESID 70 (R): N 122.730 122.730 122.708 0.022 RESID 70 (R): HA 5.215 5.215 5.330 -0.115 RESID 70 (R): C 172.672 172.672 173.557 -0.885 RESID 70 (R): CA 53.893 53.893 54.109 -0.216 RESID 70 (R): CB 34.568 34.568 35.047 -0.479 RESID 70 (R): H 8.670 8.670 8.629 0.042 RESID 71 (E): N 115.712 115.712 118.278 -2.566 RESID 71 (E): HA 4.787 4.787 5.012 -0.225 RESID 71 (E): C 173.914 173.914 174.405 -0.491 RESID 71 (E): CA 54.946 54.946 54.850 0.096 RESID 71 (E): CB 33.208 33.208 34.035 -0.827 RESID 71 (E): H 8.130 8.130 9.047 -0.917 RESID 72 (K): N 125.480 125.480 121.333 4.147 RESID 72 (K): HA 4.271 4.271 4.243 0.028 RESID 72 (K): C 176.524 176.524 176.101 0.423 RESID 72 (K): CA 56.247 56.247 54.768 1.479 RESID 72 (K): CB 32.695 32.695 33.306 -0.611 RESID 72 (K): H 8.631 8.631 8.361 0.270 RESID 73 (V): N 118.481 118.481 119.017 -0.536 RESID 73 (V): HA 4.605 4.605 4.644 -0.039 RESID 73 (V): C 174.990 174.990 175.101 -0.111 RESID 73 (V): CA 59.921 59.921 60.088 -0.167 RESID 73 (V): CB 36.292 36.292 35.507 0.785 RESID 73 (V): H 8.097 8.097 8.156 -0.059 RESID 74 (E): N 120.820 120.820 122.613 -1.793 RESID 74 (E): HA 4.208 4.208 4.337 -0.129 RESID 74 (E): C 177.494 177.494 175.862 1.632 RESID 74 (E): CA 59.862 59.862 57.897 1.965 RESID 74 (E): CB 31.060 31.060 30.227 0.833 RESID 74 (E): H 8.321 8.321 8.911 -0.590 RESID 75 (K): N 117.911 117.911 119.000 -1.089 RESID 75 (K): HA 5.233 5.233 5.246 -0.013 RESID 75 (K): C 175.100 175.100 175.141 -0.041 RESID 75 (K): CA 55.133 55.133 54.766 0.367 RESID 75 (K): CB 36.248 36.248 35.398 0.850 RESID 75 (K): H 7.897 7.897 7.484 0.413 RESID 76 (L): N 116.247 116.247 123.228 -6.981 RESID 76 (L): HA 4.502 4.502 4.654 -0.152 RESID 76 (L): C 174.565 174.565 174.316 0.249 RESID 76 (L): CA 52.510 52.510 53.744 -1.234 RESID 76 (L): CB 45.587 45.587 47.356 -1.769 RESID 76 (L): H 8.211 8.211 8.397 -0.186 RESID 77 (I): N 119.377 119.377 121.601 -2.224 RESID 77 (I): HA 4.515 4.515 4.736 -0.221 RESID 77 (I): C 174.611 174.611 174.469 0.142 RESID 77 (I): CA 59.306 59.306 60.178 -0.872 RESID 77 (I): CB 37.990 37.990 39.522 -1.532 RESID 77 (I): H 9.119 9.119 9.066 0.053 RESID 78 (E): N 126.373 126.373 128.455 -2.082 RESID 78 (E): HA 4.984 4.984 5.064 -0.080 RESID 78 (E): C 175.253 175.253 175.287 -0.034 RESID 78 (E): CA 54.562 54.562 55.008 -0.446 RESID 78 (E): CB 32.412 32.412 32.114 0.298 RESID 78 (E): H 9.290 9.290 8.914 0.376 RESID 79 (I): N 131.308 131.308 128.019 3.289 RESID 79 (I): HA 4.494 4.494 4.697 -0.203 RESID 79 (I): C 174.702 174.702 174.619 0.083 RESID 79 (I): CA 60.736 60.736 60.167 0.569 RESID 79 (I): CB 39.745 39.745 39.773 -0.028 RESID 79 (I): H 9.425 9.425 9.018 0.407 RESID 80 (K): N 127.244 127.244 127.041 0.203 RESID 80 (K): HA 4.706 4.706 5.018 -0.312 RESID 80 (K): C 175.915 175.915 175.812 0.103 RESID 80 (K): CA 55.745 55.745 55.108 0.638 RESID 80 (K): CB 33.514 33.514 34.957 -1.443 RESID 80 (K): H 8.694 8.694 8.833 -0.139 RESID 81 (L): N 122.828 122.828 124.454 -1.626 RESID 81 (L): HA 5.339 5.339 5.003 0.336 RESID 81 (L): C 180.194 180.194 178.010 2.184 RESID 81 (L): CA 53.341 53.341 53.647 -0.306 RESID 81 (L): CB 43.783 43.783 43.963 -0.180 RESID 81 (L): H 8.525 8.525 9.146 -0.621 RESID 82 (S): N 120.136 120.136 117.991 2.145 RESID 82 (S): HA 4.136 4.136 4.269 -0.133 RESID 82 (S): C 174.725 174.725 175.559 -0.834 RESID 82 (S): CA 61.236 61.236 60.696 0.540 RESID 82 (S): CB 62.671 62.671 63.031 -0.360 RESID 82 (S): H 9.685 9.685 9.005 0.680 RESID 83 (S): N 113.367 113.367 114.554 -1.187 RESID 83 (S): HA 4.285 4.285 4.402 -0.117 RESID 83 (S): C 175.532 175.532 175.534 -0.002 RESID 83 (S): CA 57.503 57.503 58.864 -1.361 RESID 83 (S): CB 63.300 63.300 63.643 -0.343 RESID 83 (S): H 7.569 7.569 8.287 -0.718 RESID 84 (G): N 109.143 109.143 109.195 -0.052 RESID 84 (G): C 173.852 173.852 173.779 0.073 RESID 84 (G): CA 44.914 44.914 44.941 -0.027 RESID 84 (G): H 8.071 8.071 8.041 0.030 RESID 85 (Y): N 119.419 119.419 121.940 -2.521 RESID 85 (Y): HA 4.666 4.666 4.630 0.036 RESID 85 (Y): C 173.825 173.825 173.725 0.100 RESID 85 (Y): CA 57.055 57.055 57.754 -0.699 RESID 85 (Y): CB 39.769 39.769 40.219 -0.450 RESID 85 (Y): H 6.740 6.740 7.496 -0.756 RESID 86 (S): N 115.074 115.074 114.699 0.375 RESID 86 (S): HA 5.298 5.298 5.142 0.156 RESID 86 (S): C 172.621 172.621 172.497 0.124 RESID 86 (S): CA 56.852 56.852 56.883 -0.031 RESID 86 (S): CB 65.893 65.893 66.213 -0.320 RESID 86 (S): H 8.166 8.166 7.614 0.552 RESID 87 (L): N 124.037 124.037 122.002 2.035 RESID 87 (L): HA 4.546 4.546 4.654 -0.108 RESID 87 (L): C 172.624 172.624 174.910 -2.286 RESID 87 (L): CA 54.054 54.054 54.385 -0.331 RESID 87 (L): CB 45.297 45.297 46.400 -1.103 RESID 87 (L): H 8.874 8.874 8.965 -0.091 RESID 88 (K): N 126.211 126.211 125.363 0.848 RESID 88 (K): HA 5.377 5.377 5.236 0.141 RESID 88 (K): C 175.184 175.184 175.185 -0.001 RESID 88 (K): CA 55.626 55.626 55.288 0.338 RESID 88 (K): CB 33.740 33.740 33.867 -0.127 RESID 88 (K): H 8.681 8.681 8.537 0.144 RESID 89 (V): N 113.995 113.995 120.688 -6.693 RESID 89 (V): HA 5.316 5.316 5.012 0.304 RESID 89 (V): C 174.931 174.931 174.671 0.260 RESID 89 (V): CA 57.727 57.727 59.298 -1.571 RESID 89 (V): CB 37.167 37.167 36.029 1.137 RESID 89 (V): H 8.614 8.614 8.953 -0.339 RESID 90 (T): N 110.896 110.896 113.971 -3.075 RESID 90 (T): HA 4.356 4.356 4.643 -0.287 RESID 90 (T): C 173.950 173.950 175.244 -1.294 RESID 90 (T): CA 60.794 60.794 60.039 0.755 RESID 90 (T): CB 67.685 67.685 68.049 -0.364 RESID 90 (T): H 8.329 8.329 8.298 0.031 RESID 91 (P): HA 4.148 4.148 4.260 -0.112 RESID 91 (P): C 176.265 176.265 178.109 -1.844 RESID 91 (P): CA 66.409 66.409 65.087 1.322 RESID 91 (P): CB 32.068 32.068 31.280 0.788 RESID 92 (S): N 106.310 106.310 111.630 -5.320 RESID 92 (S): HA 4.469 4.469 4.352 0.117 RESID 92 (S): C 173.883 173.883 174.629 -0.746 RESID 92 (S): CA 57.301 57.301 58.123 -0.822 RESID 92 (S): CB 63.470 63.470 63.107 0.363 RESID 92 (S): H 7.636 7.636 7.993 -0.357 RESID 93 (H): N 127.779 127.779 125.078 2.701 RESID 93 (H): HA 4.383 4.383 4.641 -0.258 RESID 93 (H): C 173.836 173.836 173.080 0.756 RESID 93 (H): CA 55.722 55.722 54.956 0.766 RESID 93 (H): CB 33.069 33.069 30.319 2.750 RESID 93 (H): H 8.035 8.035 7.745 0.290 RESID 94 (P): HA 4.266 4.266 4.288 -0.022 RESID 94 (P): C 175.370 175.370 175.585 -0.215 RESID 94 (P): CA 62.587 62.587 62.299 0.288 RESID 94 (P): CB 32.600 32.600 32.053 0.547 RESID 95 (V): N 127.151 127.151 123.892 3.259 RESID 95 (V): HA 4.364 4.364 4.249 0.115 RESID 95 (V): C 174.196 174.196 175.723 -1.527 RESID 95 (V): CA 61.493 61.493 60.523 0.970 RESID 95 (V): CB 34.238 34.238 33.533 0.705 RESID 95 (V): H 9.618 9.618 8.803 0.815 RESID 96 (L): N 130.214 130.214 129.365 0.849 RESID 96 (L): HA 3.929 3.929 4.152 -0.223 RESID 96 (L): C 174.013 174.013 175.285 -1.272 RESID 96 (L): CA 54.977 54.977 54.317 0.660 RESID 96 (L): CB 40.168 40.168 41.265 -1.097 RESID 96 (L): H 8.563 8.563 8.789 -0.226 RESID 97 (L): N 128.193 128.193 127.002 1.191 RESID 97 (L): HA 5.549 5.549 5.147 0.402 RESID 97 (L): C 176.507 176.507 175.861 0.646 RESID 97 (L): CA 52.530 52.530 53.628 -1.098 RESID 97 (L): CB 45.894 45.894 43.700 2.195 RESID 97 (L): H 8.817 8.817 8.810 0.007 RESID 98 (F): N 118.850 118.850 123.358 -4.508 RESID 98 (F): HA 4.825 4.825 4.774 0.051 RESID 98 (F): C 175.879 175.879 174.231 1.648 RESID 98 (F): CA 56.573 56.573 56.736 -0.163 RESID 98 (F): CB 39.816 39.816 39.438 0.378 RESID 98 (F): H 8.029 8.029 8.541 -0.512 RESID 99 (R): N 131.780 131.780 126.523 5.257 RESID 99 (R): HA 4.349 4.349 4.455 -0.106 RESID 99 (R): C 173.886 173.886 174.930 -1.044 RESID 99 (R): CA 55.670 55.670 55.136 0.534 RESID 99 (R): CB 31.427 31.427 29.583 1.844 RESID 99 (R): H 8.293 8.293 7.660 0.633 RESID 100 (D): N 122.005 122.005 117.771 4.234 RESID 100 (D): HA 4.140 4.140 4.124 0.016 RESID 100 (D): C 174.790 174.790 175.484 -0.694 RESID 100 (D): CA 54.491 54.491 55.267 -0.776 RESID 100 (D): CB 39.085 39.085 40.470 -1.385 RESID 100 (D): H 8.079 8.079 8.152 -0.073 RESID 101 (G): N 104.639 104.639 104.041 0.598 RESID 101 (G): C 172.482 172.482 172.227 0.255 RESID 101 (G): CA 43.322 43.322 44.341 -1.019 RESID 101 (G): H 5.574 5.574 7.394 -1.820 RESID 102 (L): N 120.747 120.747 122.119 -1.372 RESID 102 (L): HA 4.612 4.612 4.551 0.061 RESID 102 (L): C 177.127 177.127 176.555 0.572 RESID 102 (L): CA 55.166 55.166 54.753 0.413 RESID 102 (L): CB 41.706 41.706 41.424 0.282 RESID 102 (L): H 8.180 8.180 8.513 -0.333 RESID 103 (Q): N 122.509 122.509 122.169 0.340 RESID 103 (Q): HA 4.365 4.365 4.537 -0.172 RESID 103 (Q): C 173.389 173.389 173.543 -0.154 RESID 103 (Q): CA 54.601 54.601 53.964 0.637 RESID 103 (Q): CB 33.163 33.163 31.406 1.757 RESID 103 (Q): H 8.769 8.769 7.889 0.880 RESID 104 (W): N 123.852 123.852 124.832 -0.980 RESID 104 (W): HA 5.022 5.022 5.368 -0.346 RESID 104 (W): C 176.621 176.621 175.829 0.792 RESID 104 (W): CA 55.603 55.603 55.905 -0.302 RESID 104 (W): CB 29.791 29.791 30.588 -0.797 RESID 104 (W): H 8.424 8.424 8.784 -0.360 RESID 105 (V): N 128.055 128.055 124.795 3.260 RESID 105 (V): HA 4.619 4.619 4.594 0.025 RESID 105 (V): C 173.117 173.117 174.354 -1.237 RESID 105 (V): CA 59.144 59.144 58.474 0.670 RESID 105 (V): CB 36.577 36.577 34.766 1.811 RESID 105 (V): H 9.514 9.514 9.051 0.463 RESID 106 (P): HA 4.073 4.073 4.586 -0.513 RESID 106 (P): C 177.975 177.975 177.954 0.021 RESID 106 (P): CA 63.186 63.186 62.512 0.674 RESID 106 (P): CB 32.288 32.288 32.116 0.172 RESID 107 (A): N 126.217 126.217 127.566 -1.349 RESID 107 (A): HA 3.912 3.912 3.951 -0.039 RESID 107 (A): C 178.663 178.663 179.507 -0.844 RESID 107 (A): CA 55.744 55.744 55.085 0.659 RESID 107 (A): CB 19.902 19.902 18.500 1.402 RESID 107 (A): H 8.580 8.580 8.378 0.202 RESID 108 (A): N 114.533 114.533 118.929 -4.396 RESID 108 (A): HA 3.943 3.943 4.106 -0.163 RESID 108 (A): C 178.282 178.282 178.422 -0.140 RESID 108 (A): CA 54.047 54.047 53.997 0.050 RESID 108 (A): CB 19.190 19.190 18.734 0.456 RESID 108 (A): H 8.445 8.445 7.682 0.763 RESID 109 (E): N 115.391 115.391 115.447 -0.056 RESID 109 (E): HA 4.238 4.238 4.501 -0.263 RESID 109 (E): C 176.332 176.332 175.912 0.420 RESID 109 (E): CA 55.541 55.541 55.568 -0.027 RESID 109 (E): CB 30.400 30.400 31.262 -0.863 RESID 109 (E): H 8.442 8.442 8.140 0.302 RESID 110 (V): N 123.841 123.841 121.143 2.698 RESID 110 (V): HA 3.702 3.702 3.922 -0.220 RESID 110 (V): C 174.370 174.370 175.409 -1.039 RESID 110 (V): CA 63.731 63.731 62.432 1.299 RESID 110 (V): CB 31.337 31.337 32.219 -0.883 RESID 110 (V): H 7.415 7.415 7.490 -0.075 RESID 111 (K): N 127.429 127.429 124.364 3.065 RESID 111 (K): HA 4.859 4.859 4.805 0.054 RESID 111 (K): C 173.545 173.545 174.325 -0.780 RESID 111 (K): CA 52.966 52.966 52.775 0.191 RESID 111 (K): CB 33.950 33.950 32.761 1.189 RESID 111 (K): H 9.357 9.357 8.288 1.069 RESID 112 (P): HA 3.947 3.947 4.352 -0.405 RESID 112 (P): C 177.352 177.352 177.400 -0.048 RESID 112 (P): CA 63.794 63.794 63.663 0.131 RESID 112 (P): CB 30.987 30.987 31.627 -0.640 RESID 113 (G): N 114.201 114.201 111.721 2.480 RESID 113 (G): C 175.631 175.631 174.357 1.274 RESID 113 (G): CA 45.040 45.040 44.881 0.159 RESID 113 (G): H 8.959 8.959 8.301 0.658 RESID 114 (D): N 120.196 120.196 120.087 0.109 RESID 114 (D): HA 4.793 4.793 4.840 -0.047 RESID 114 (D): C 174.294 174.294 174.817 -0.523 RESID 114 (D): CA 55.690 55.690 54.246 1.444 RESID 114 (D): CB 42.859 42.859 42.998 -0.139 RESID 114 (D): H 7.969 7.969 7.576 0.393 RESID 115 (V): N 118.255 118.255 120.424 -2.169 RESID 115 (V): HA 4.633 4.633 4.992 -0.359 RESID 115 (V): C 174.847 174.847 174.377 0.470 RESID 115 (V): CA 61.329 61.329 60.515 0.814 RESID 115 (V): CB 34.050 34.050 33.870 0.180 RESID 115 (V): H 9.226 9.226 8.289 0.937 RESID 116 (V): N 126.711 126.711 129.703 -2.992 RESID 116 (V): HA 4.610 4.610 4.874 -0.264 RESID 116 (V): C 175.688 175.688 175.612 0.076 RESID 116 (V): CA 60.962 60.962 60.543 0.419 RESID 116 (V): CB 33.333 33.333 33.724 -0.391 RESID 116 (V): H 8.953 8.953 9.356 -0.403 RESID 117 (V): N 127.277 127.277 124.774 2.503 RESID 117 (V): HA 4.421 4.421 4.547 -0.126 RESID 117 (V): C 175.254 175.254 175.878 -0.624 RESID 117 (V): CA 62.522 62.522 62.399 0.123 RESID 117 (V): CB 32.997 32.997 32.158 0.839 RESID 117 (V): H 8.095 8.095 8.222 -0.127 RESID 118 (G): N 114.178 114.178 112.833 1.345 RESID 118 (G): C 172.131 172.131 171.953 0.178 RESID 118 (G): CA 43.859 43.859 45.242 -1.383 RESID 118 (G): H 8.672 8.672 8.426 0.246 RESID 119 (V): N 115.050 115.050 118.394 -3.344 RESID 119 (V): HA 4.710 4.710 4.584 0.126 RESID 119 (V): C 176.094 176.094 174.666 1.428 RESID 119 (V): CA 59.556 59.556 59.008 0.548 RESID 119 (V): CB 33.825 33.825 35.625 -1.800 RESID 119 (V): H 8.878 8.878 8.109 0.769 RESID 120 (R): N 122.088 122.088 123.915 -1.827 RESID 120 (R): HA 4.083 4.083 4.267 -0.184 RESID 120 (R): CA 57.109 57.109 57.053 0.056 RESID 120 (R): CB 30.333 30.333 30.185 0.148 RESID 120 (R): H 8.074 8.074 8.780 -0.706 RESID 122 (E): HA 3.847 3.847 4.102 -0.255 RESID 122 (E): C 177.588 177.588 178.303 -0.715 RESID 122 (E): CA 58.484 58.484 58.459 0.025 RESID 122 (E): CB 29.328 29.328 29.103 0.225 RESID 123 (V): N 117.684 117.684 119.949 -2.265 RESID 123 (V): HA 3.552 3.552 3.770 -0.218 RESID 123 (V): C 176.621 176.621 177.113 -0.492 RESID 123 (V): CA 64.512 64.512 65.716 -1.204 RESID 123 (V): CB 31.373 31.373 31.792 -0.419 RESID 123 (V): H 7.478 7.478 7.670 -0.192 RESID 124 (L): HA 3.541 3.541 4.012 -0.471 RESID 124 (L): CA 56.172 56.172 55.608 0.565 RESID 124 (L): CB 41.018 41.018 41.463 -0.445 RESID 125 (R): N 115.731 115.731 115.243 0.488 RESID 125 (R): HA 4.079 4.079 4.478 -0.399 RESID 125 (R): CA 56.395 56.395 55.710 0.685 RESID 125 (R): CB 30.616 30.616 31.847 -1.231 RESID 125 (R): H 7.309 7.309 7.556 -0.247 RESID 128 (I): HA 4.259 4.259 4.452 -0.193 RESID 128 (I): C 175.364 175.364 174.632 0.732 RESID 128 (I): CA 60.258 60.258 59.904 0.353 RESID 128 (I): CB 39.468 39.468 39.989 -0.521 RESID 129 (I): N 124.348 124.348 125.947 -1.599 RESID 129 (I): HA 4.134 4.134 4.458 -0.324 RESID 129 (I): C 175.405 175.405 174.383 1.022 RESID 129 (I): CA 61.037 61.037 61.019 0.018 RESID 129 (I): CB 38.665 38.665 40.504 -1.839 RESID 129 (I): H 8.144 8.144 8.252 -0.108 RESID 130 (S): N 119.415 119.415 123.272 -3.857 RESID 130 (S): HA 4.556 4.556 4.721 -0.165 RESID 130 (S): C 173.783 173.783 174.096 -0.313 RESID 130 (S): CA 57.557 57.557 57.089 0.468 RESID 130 (S): CB 64.702 64.702 63.724 0.978 RESID 130 (S): H 8.042 8.042 8.482 -0.440 RESID 131 (K): N 122.113 122.113 126.031 -3.918 RESID 131 (K): HA 4.251 4.251 4.149 0.102 RESID 131 (K): CA 57.112 57.112 56.888 0.224 RESID 131 (K): CB 33.030 33.030 32.434 0.596 RESID 131 (K): H 8.188 8.188 8.501 -0.313 RESID 132 (G): N 110.137 110.137 108.282 1.855 RESID 132 (G): C 173.028 173.028 173.792 -0.764 RESID 132 (G): CA 45.721 45.721 45.032 0.689 RESID 132 (G): H 8.434 8.434 8.628 -0.194 RESID 133 (E): N 121.480 121.480 119.263 2.217 RESID 133 (E): HA 4.260 4.260 4.720 -0.460 RESID 133 (E): C 175.341 175.341 175.298 0.043 RESID 133 (E): CA 55.948 55.948 55.545 0.403 RESID 133 (E): CB 30.426 30.426 32.751 -2.325 RESID 133 (E): H 7.586 7.586 8.269 -0.683 RESID 134 (L): HA 4.506 4.506 4.746 -0.240 RESID 134 (L): C 175.688 175.688 175.564 0.124 RESID 134 (L): CA 54.483 54.483 53.660 0.823 RESID 134 (L): CB 42.588 42.588 44.835 -2.247 RESID 135 (E): N 122.400 122.400 119.700 2.700 RESID 135 (E): HA 4.086 4.086 4.579 -0.493 RESID 135 (E): C 173.258 173.258 174.427 -1.169 RESID 135 (E): CA 54.246 54.246 54.140 0.106 RESID 135 (E): CB 33.148 33.148 34.194 -1.046 RESID 135 (E): H 8.459 8.459 8.605 -0.146 RESID 136 (F): N 123.681 123.681 116.943 6.738 RESID 136 (F): HA 4.888 4.888 5.346 -0.458 RESID 136 (F): C 175.369 175.369 173.864 1.505 RESID 136 (F): CA 55.810 55.810 55.899 -0.089 RESID 136 (F): CB 39.621 39.621 42.530 -2.909 RESID 136 (F): H 8.176 8.176 7.703 0.473 RESID 137 (H): N 124.198 124.198 118.737 5.461 RESID 137 (H): HA 4.656 4.656 4.944 -0.288 RESID 137 (H): C 174.401 174.401 173.796 0.605 RESID 137 (H): CA 54.621 54.621 55.585 -0.964 RESID 137 (H): CB 34.658 34.658 33.737 0.921 RESID 137 (H): H 9.385 9.385 9.101 0.284 RESID 138 (E): N 125.695 125.695 123.746 1.949 RESID 138 (E): HA 4.596 4.596 5.123 -0.527 RESID 138 (E): C 176.395 176.395 175.769 0.626 RESID 138 (E): CA 56.986 56.986 54.742 2.244 RESID 138 (E): CB 31.092 31.092 31.693 -0.601 RESID 138 (E): H 8.687 8.687 8.905 -0.218 RESID 139 (V): N 125.638 125.638 126.217 -0.579 RESID 139 (V): HA 4.041 4.041 4.243 -0.202 RESID 139 (V): C 176.776 176.776 175.768 1.008 RESID 139 (V): CA 63.541 63.541 63.622 -0.081 RESID 139 (V): CB 31.861 31.861 31.670 0.191 RESID 139 (V): H 9.167 9.167 8.856 0.311 RESID 140 (S): N 127.375 127.375 123.964 3.411 RESID 140 (S): HA 4.505 4.505 4.455 0.050 RESID 140 (S): C 174.469 174.469 174.306 0.163 RESID 140 (S): CA 59.725 59.725 60.066 -0.342 RESID 140 (S): CB 64.262 64.262 63.896 0.366 RESID 140 (S): H 9.574 9.574 9.010 0.564 RESID 141 (S): N 112.596 112.596 113.232 -0.636 RESID 141 (S): HA 4.499 4.499 4.759 -0.260 RESID 141 (S): C 171.496 171.496 172.080 -0.584 RESID 141 (S): CA 58.020 58.020 57.574 0.446 RESID 141 (S): CB 64.809 64.809 64.698 0.111 RESID 141 (S): H 7.633 7.633 7.584 0.049 RESID 142 (V): N 120.003 120.003 117.892 2.111 RESID 142 (V): HA 5.085 5.085 5.365 -0.280 RESID 142 (V): C 174.988 174.988 174.429 0.559 RESID 142 (V): CA 61.126 61.126 59.821 1.305 RESID 142 (V): CB 35.465 35.465 35.887 -0.422 RESID 142 (V): H 8.332 8.332 8.420 -0.088 RESID 143 (R): N 122.539 122.539 122.028 0.511 RESID 143 (R): HA 4.728 4.728 4.733 -0.005 RESID 143 (R): C 173.524 173.524 174.051 -0.527 RESID 143 (R): CA 54.768 54.768 54.397 0.371 RESID 143 (R): CB 33.835 33.835 33.863 -0.028 RESID 143 (R): H 8.437 8.437 8.886 -0.449 RESID 144 (I): N 122.940 122.940 123.398 -0.458 RESID 144 (I): HA 4.741 4.741 4.762 -0.021 RESID 144 (I): C 176.564 176.564 176.498 0.066 RESID 144 (I): CA 60.667 60.667 61.461 -0.794 RESID 144 (I): CB 38.329 38.329 38.722 -0.393 RESID 144 (I): H 8.398 8.398 8.550 -0.152 RESID 145 (I): N 122.362 122.362 123.190 -0.828 RESID 145 (I): HA 4.671 4.671 4.811 -0.140 RESID 145 (I): C 175.094 175.094 174.581 0.513 RESID 145 (I): CA 59.016 59.016 59.054 -0.038 RESID 145 (I): CB 41.387 41.387 41.955 -0.568 RESID 145 (I): H 9.176 9.176 9.161 0.015 RESID 146 (D): N 122.990 122.990 121.649 1.341 RESID 146 (D): HA 4.560 4.560 5.113 -0.553 RESID 146 (D): C 175.190 175.190 175.139 0.051 RESID 146 (D): CA 55.437 55.437 53.020 2.417 RESID 146 (D): CB 41.088 41.088 40.391 0.697 RESID 146 (D): H 8.390 8.390 8.478 -0.088 RESID 147 (Y): N 125.108 125.108 124.628 0.480 RESID 147 (Y): HA 4.520 4.520 4.365 0.155 RESID 147 (Y): C 174.060 174.060 176.151 -2.091 RESID 147 (Y): CA 59.911 59.911 59.059 0.852 RESID 147 (Y): CB 42.677 42.677 39.241 3.436 RESID 147 (Y): H 8.396 8.396 8.352 0.044 RESID 148 (N): N 118.814 118.814 117.832 0.982 RESID 148 (N): HA 4.491 4.491 4.337 0.154 RESID 148 (N): C 173.649 173.649 173.516 0.133 RESID 148 (N): CA 53.953 53.953 54.172 -0.219 RESID 148 (N): CB 37.436 37.436 37.065 0.371 RESID 148 (N): H 8.863 8.863 8.196 0.667 RESID 149 (N): N 116.893 116.893 116.110 0.783 RESID 149 (N): HA 4.122 4.122 4.785 -0.663 RESID 149 (N): C 173.934 173.934 173.263 0.671 RESID 149 (N): CA 51.636 51.636 52.010 -0.374 RESID 149 (N): CB 40.339 40.339 40.872 -0.533 RESID 149 (N): H 7.585 7.585 7.896 -0.311 RESID 150 (W): N 120.709 120.709 119.680 1.029 RESID 150 (W): HA 4.678 4.678 5.025 -0.347 RESID 150 (W): C 177.334 177.334 176.767 0.567 RESID 150 (W): CA 57.233 57.233 58.046 -0.813 RESID 150 (W): CB 31.258 31.258 29.705 1.553 RESID 150 (W): H 9.263 9.263 8.448 0.815 RESID 151 (V): N 123.128 123.128 115.756 7.372 RESID 151 (V): HA 4.979 4.979 5.057 -0.078 RESID 151 (V): C 174.470 174.470 174.436 0.034 RESID 151 (V): CA 59.841 59.841 59.549 0.292 RESID 151 (V): CB 33.993 33.993 34.593 -0.600 RESID 151 (V): H 9.823 9.823 9.153 0.670 RESID 152 (Y): N 116.381 116.381 120.291 -3.910 RESID 152 (Y): HA 5.641 5.641 5.680 -0.039 RESID 152 (Y): C 175.174 175.174 173.626 1.548 RESID 152 (Y): CA 56.937 56.937 54.949 1.988 RESID 152 (Y): CB 46.572 46.572 42.233 4.339 RESID 152 (Y): H 8.845 8.845 9.282 -0.437 RESID 153 (D): N 115.132 115.132 119.581 -4.449 RESID 153 (D): HA 4.942 4.942 4.776 0.166 RESID 153 (D): CA 53.483 53.483 53.116 0.367 RESID 153 (D): CB 45.493 45.493 45.831 -0.338 RESID 153 (D): H 9.159 9.159 9.010 0.149 RESID 154 (L): N 125.403 125.403 123.180 2.223 RESID 154 (L): HA 4.769 4.769 4.803 -0.034 RESID 154 (L): C 174.350 174.350 175.076 -0.726 RESID 154 (L): CA 53.766 53.766 53.693 0.073 RESID 154 (L): CB 44.007 44.007 43.705 0.303 RESID 154 (L): H 7.726 7.726 8.685 -0.959 RESID 155 (V): N 123.814 123.814 127.395 -3.581 RESID 155 (V): HA 3.325 3.325 4.105 -0.780 RESID 155 (V): C 171.326 171.326 174.597 -3.271 RESID 155 (V): CA 65.594 65.594 62.442 3.152 RESID 155 (V): CB 31.323 31.323 32.161 -0.838 RESID 155 (V): H 7.987 7.987 8.914 -0.927 RESID 156 (I): N 129.817 129.817 127.308 2.509 RESID 156 (I): HA 4.590 4.590 4.657 -0.067 RESID 156 (I): CA 56.221 56.221 56.648 -0.427 RESID 156 (I): CB 37.152 37.152 37.463 -0.311 RESID 156 (I): H 8.405 8.405 9.046 -0.641 RESID 157 (P): HA 3.960 3.960 4.251 -0.291 RESID 157 (P): C 177.753 177.753 177.445 0.308 RESID 157 (P): CA 64.867 64.867 64.729 0.138 RESID 157 (P): CB 32.242 32.242 31.634 0.608 RESID 158 (E): N 114.041 114.041 118.360 -4.319 RESID 158 (E): HA 3.798 3.798 4.091 -0.293 RESID 158 (E): C 177.331 177.331 176.936 0.395 RESID 158 (E): CA 60.352 60.352 58.450 1.903 RESID 158 (E): CB 29.790 29.790 30.029 -0.239 RESID 158 (E): H 8.514 8.514 8.591 -0.077 RESID 159 (T): HA 4.293 4.293 4.364 -0.071 RESID 159 (T): CA 61.164 61.164 61.031 0.133 RESID 159 (T): CB 69.357 69.357 70.715 -1.358 RESID 160 (H): HA 4.558 4.558 4.321 0.237 RESID 160 (H): CA 56.471 56.471 58.318 -1.847 RESID 160 (H): CB 26.949 26.949 27.239 -0.290 RESID 161 (N): N 112.009 112.009 113.490 -1.481 RESID 161 (N): HA 5.495 5.495 5.444 0.051 RESID 161 (N): C 172.784 172.784 172.773 0.011 RESID 161 (N): CA 53.627 53.627 52.268 1.359 RESID 161 (N): CB 43.014 43.014 42.466 0.548 RESID 161 (N): H 7.409 7.409 7.324 0.085 RESID 162 (F): N 117.936 117.936 114.341 3.595 RESID 162 (F): HA 5.669 5.669 5.349 0.320 RESID 162 (F): C 172.062 172.062 173.119 -1.057 RESID 162 (F): CA 55.767 55.767 55.828 -0.061 RESID 162 (F): CB 42.015 42.015 41.824 0.191 RESID 162 (F): H 9.122 9.122 8.884 0.238 RESID 163 (I): N 118.944 118.944 121.663 -2.719 RESID 163 (I): HA 4.525 4.525 4.516 0.009 RESID 163 (I): C 175.944 175.944 175.665 0.279 RESID 163 (I): CA 60.419 60.419 59.555 0.864 RESID 163 (I): CB 39.099 39.099 39.456 -0.357 RESID 163 (I): H 8.138 8.138 8.298 -0.160 RESID 164 (A): N 130.875 130.875 128.392 2.483 RESID 164 (A): HA 4.626 4.626 4.905 -0.279 RESID 164 (A): C 176.524 176.524 176.408 0.116 RESID 164 (A): CA 50.869 50.869 49.223 1.646 RESID 164 (A): CB 18.245 18.245 18.990 -0.745 RESID 164 (A): H 8.855 8.855 8.738 0.117 RESID 165 (P): HA 4.055 4.055 4.233 -0.178 RESID 165 (P): C 175.696 175.696 176.703 -1.007 RESID 165 (P): CA 65.412 65.412 64.872 0.540 RESID 165 (P): CB 31.471 31.471 31.793 -0.322 RESID 166 (N): N 110.242 110.242 113.567 -3.325 RESID 166 (N): HA 4.406 4.406 4.511 -0.105 RESID 166 (N): C 175.829 175.829 176.299 -0.470 RESID 166 (N): CA 51.700 51.700 52.772 -1.071 RESID 166 (N): CB 36.810 36.810 37.299 -0.489 RESID 166 (N): H 7.110 7.110 8.177 -1.067 RESID 167 (G): N 107.896 107.896 108.388 -0.492 RESID 167 (G): C 174.016 174.016 174.406 -0.390 RESID 167 (G): CA 44.914 44.914 45.292 -0.378 RESID 167 (G): H 8.382 8.382 8.005 0.377 RESID 168 (L): N 118.313 118.313 121.748 -3.435 RESID 168 (L): HA 4.056 4.056 4.354 -0.298 RESID 168 (L): C 175.183 175.183 176.071 -0.888 RESID 168 (L): CA 55.870 55.870 54.779 1.091 RESID 168 (L): CB 40.912 40.912 42.586 -1.674 RESID 168 (L): H 7.253 7.253 7.885 -0.632 RESID 169 (V): HA 4.140 4.140 4.316 -0.176 RESID 169 (V): C 175.014 175.014 174.628 0.386 RESID 169 (V): CA 62.028 62.028 60.688 1.339 RESID 169 (V): CB 31.514 31.514 33.101 -1.587 RESID 170 (L): N 130.247 130.247 127.224 3.023 RESID 170 (L): HA 4.730 4.730 4.685 0.045 RESID 170 (L): CA 53.221 53.221 53.210 0.011 RESID 170 (L): CB 41.853 41.853 43.603 -1.750 RESID 170 (L): H 8.994 8.994 8.633 0.361 RESID 171 (H): HA 4.565 4.565 5.176 -0.611 RESID 171 (H): CA 55.528 55.528 54.350 1.178 RESID 172 (N): N 125.325 125.325 126.956 -1.631 RESID 172 (N): HA 4.714 4.714 4.886 -0.172 RESID 172 (N): CA 55.849 55.849 54.881 0.968 RESID 172 (N): H 7.857 7.857 8.976 -1.119 N HA C CA CB H RESID 3 (A): -4.499 -0.175 0.579 0.475 2.378 -0.353 RESID 4 (R): -5.800 -0.085 -5.373 -0.714 1.797 -0.737 RESID 5 (D): -3.337 -0.044 -0.592 -2.959 -1.338 0.544 RESID 6 (T): 2.986 -0.465 -0.212 1.200 -0.295 0.157 RESID 7 (E): 5.689 -0.466 0.869 1.336 -0.715 -0.069 RESID 8 (V): -4.797 -0.014 0.177 -0.785 -0.842 -0.021 RESID 9 (Y): -5.146 0.050 0.603 -0.463 0.104 -1.829 RESID 10 (Y): 0.603 -0.099 -0.986 -0.008 -1.270 -0.501 RESID 11 (E): -1.621 0.064 0.572 -1.313 -0.504 0.449 RESID 12 (N): 3.897 -0.292 4.610 1.544 0.420 -0.067 RESID 13 (D): -4.356 -0.233 ----- -1.849 0.260 -0.172 RESID 14 (T): ----- 0.567 0.052 -2.741 2.479 ----- RESID 15 (V): 4.009 -0.175 0.675 0.793 -1.537 0.997 RESID 16 (P): ----- -0.389 0.151 -0.101 0.831 ----- RESID 17 (H): -1.762 -0.416 -1.450 -0.213 -2.346 -0.201 RESID 18 (M): -3.646 0.110 0.654 0.261 -0.151 -0.647 RESID 19 (E): -4.004 -0.031 0.538 -0.876 -0.945 -0.984 RESID 20 (S): 1.379 -0.170 0.521 -0.802 0.292 -0.059 RESID 21 (I): -4.791 0.443 -0.821 -2.677 0.176 0.069 RESID 22 (E): 2.073 -0.378 -0.895 -0.323 1.056 -1.006 RESID 23 (E): 3.219 -0.170 -0.203 0.447 -0.530 -0.322 RESID 24 (M): 3.515 -0.363 -0.308 1.246 -0.261 0.502 RESID 25 (Y): -2.109 -0.382 -0.822 0.981 1.277 -0.205 RESID 26 (S): -1.980 -0.190 0.518 -0.235 0.219 0.279 RESID 27 (K): -1.049 -0.132 0.382 -0.326 -0.049 0.121 RESID 28 (Y): -1.313 -0.175 0.131 2.112 -0.413 -0.190 RESID 29 (A): 4.899 -0.231 1.909 0.320 -0.488 0.761 RESID 30 (S): -1.611 -0.219 -1.393 0.087 -0.402 -0.771 RESID 31 (M): -1.259 -0.104 -0.887 -0.149 1.322 -0.879 RESID 32 (N): 0.673 -0.125 0.904 0.453 -0.251 0.390 RESID 33 (G): 1.772 ----- -2.580 -0.367 ----- 0.309 RESID 34 (E): -6.807 -0.065 0.189 -1.407 2.138 -0.879 RESID 35 (L): -0.155 0.147 -0.111 0.487 -0.247 0.197 RESID 36 (P): ----- 0.613 0.872 0.711 -0.702 ----- RESID 37 (F): 3.400 -0.271 -1.766 1.184 0.439 0.312 RESID 38 (D): 7.601 -0.601 -1.120 0.009 -1.704 0.221 RESID 39 (N): 6.583 0.030 -0.321 -0.172 -1.330 -0.793 RESID 40 (G): 4.629 ----- 1.020 -0.116 ----- 0.700 RESID 41 (Y): 6.454 -0.352 -1.172 0.245 0.663 0.491 RESID 42 (A): -1.177 0.493 1.234 0.198 1.578 0.117 RESID 43 (V): -0.543 -0.162 0.088 -0.575 0.811 0.164 RESID 44 (P): ----- -0.280 -0.692 -0.142 0.212 ----- RESID 45 (L): -7.118 -0.332 -0.610 -0.251 1.059 -0.768 RESID 46 (D): -0.588 -0.028 -0.644 -0.043 0.869 -0.549 RESID 47 (N): -0.358 -0.141 -0.749 -0.049 0.473 -0.579 RESID 48 (V): 1.831 -0.465 0.087 1.262 -1.178 0.169 RESID 49 (F): 0.195 -0.509 -0.305 0.209 -0.388 0.009 RESID 50 (V): -0.904 -0.091 1.269 -1.062 -1.144 -0.248 RESID 51 (Y): -4.113 -0.339 0.596 1.973 1.211 0.105 RESID 52 (T): -6.176 0.046 -2.379 -0.225 -1.004 -0.206 RESID 53 (L): 1.880 -0.327 -0.220 -0.453 -0.270 0.297 RESID 54 (D): 0.106 -0.113 -0.331 0.287 0.445 0.294 RESID 55 (I): -0.554 -0.397 -0.003 2.594 0.956 -0.033 RESID 56 (A): 1.327 -0.073 0.082 0.281 -0.774 0.082 RESID 57 (S): -1.904 -0.066 0.040 -0.282 -0.318 -0.549 RESID 58 (G): 0.103 ----- -0.548 0.419 ----- -0.083 RESID 59 (E): -1.532 0.058 -0.743 0.856 1.408 -0.150 RESID 60 (I): -3.534 0.597 0.045 -1.850 0.823 -0.521 RESID 61 (K): -2.681 -0.057 -0.192 -0.060 0.267 -0.288 RESID 62 (K): -1.717 -0.190 0.195 -0.616 0.300 -0.233 RESID 63 (T): -0.513 -0.261 -1.057 0.129 -1.064 -0.018 RESID 64 (R): -1.728 -0.503 1.288 1.595 1.138 -0.641 RESID 65 (A): -1.901 -0.024 0.388 0.250 -0.101 -0.558 RESID 66 (S): -1.773 0.021 1.043 0.613 0.441 0.235 RESID 67 (Y): 1.648 -0.064 -0.899 0.983 1.098 -0.016 RESID 68 (I): -0.020 0.560 -1.401 -1.267 1.530 0.168 RESID 69 (Y): 2.072 0.427 0.347 -0.845 0.675 -0.078 RESID 70 (R): 0.022 -0.115 -0.885 -0.216 -0.479 0.042 RESID 71 (E): -2.566 -0.225 -0.491 0.096 -0.827 -0.917 RESID 72 (K): 4.147 0.028 0.423 1.479 -0.611 0.270 RESID 73 (V): -0.536 -0.039 -0.111 -0.167 0.785 -0.059 RESID 74 (E): -1.793 -0.129 1.632 1.965 0.833 -0.590 RESID 75 (K): -1.089 -0.013 -0.041 0.367 0.850 0.413 RESID 76 (L): -6.981 -0.152 0.249 -1.234 -1.769 -0.186 RESID 77 (I): -2.224 -0.221 0.142 -0.872 -1.532 0.053 RESID 78 (E): -2.082 -0.080 -0.034 -0.446 0.298 0.376 RESID 79 (I): 3.289 -0.203 0.083 0.569 -0.028 0.407 RESID 80 (K): 0.203 -0.312 0.103 0.638 -1.443 -0.139 RESID 81 (L): -1.626 0.336 2.184 -0.306 -0.180 -0.621 RESID 82 (S): 2.145 -0.133 -0.834 0.540 -0.360 0.680 RESID 83 (S): -1.187 -0.117 -0.002 -1.361 -0.343 -0.718 RESID 84 (G): -0.052 ----- 0.073 -0.027 ----- 0.030 RESID 85 (Y): -2.521 0.036 0.100 -0.699 -0.450 -0.756 RESID 86 (S): 0.375 0.156 0.124 -0.031 -0.320 0.552 RESID 87 (L): 2.035 -0.108 -2.286 -0.331 -1.103 -0.091 RESID 88 (K): 0.848 0.141 -0.001 0.338 -0.127 0.144 RESID 89 (V): -6.693 0.304 0.260 -1.571 1.137 -0.339 RESID 90 (T): -3.075 -0.287 -1.294 0.755 -0.364 0.031 RESID 91 (P): ----- -0.112 -1.844 1.322 0.788 ----- RESID 92 (S): -5.320 0.117 -0.746 -0.822 0.363 -0.357 RESID 93 (H): 2.701 -0.258 0.756 0.766 2.750 0.290 RESID 94 (P): ----- -0.022 -0.215 0.288 0.547 ----- RESID 95 (V): 3.259 0.115 -1.527 0.970 0.705 0.815 RESID 96 (L): 0.849 -0.223 -1.272 0.660 -1.097 -0.226 RESID 97 (L): 1.191 0.402 0.646 -1.098 2.195 0.007 RESID 98 (F): -4.508 0.051 1.648 -0.163 0.378 -0.512 RESID 99 (R): 5.257 -0.106 -1.044 0.534 1.844 0.633 RESID 100 (D): 4.234 0.016 -0.694 -0.776 -1.385 -0.073 RESID 101 (G): 0.598 ----- 0.255 -1.019 ----- -1.820 RESID 102 (L): -1.372 0.061 0.572 0.413 0.282 -0.333 RESID 103 (Q): 0.340 -0.172 -0.154 0.637 1.757 0.880 RESID 104 (W): -0.980 -0.346 0.792 -0.302 -0.797 -0.360 RESID 105 (V): 3.260 0.025 -1.237 0.670 1.811 0.463 RESID 106 (P): ----- -0.513 0.021 0.674 0.172 ----- RESID 107 (A): -1.349 -0.039 -0.844 0.659 1.402 0.202 RESID 108 (A): -4.396 -0.163 -0.140 0.050 0.456 0.763 RESID 109 (E): -0.056 -0.263 0.420 -0.027 -0.863 0.302 RESID 110 (V): 2.698 -0.220 -1.039 1.299 -0.883 -0.075 RESID 111 (K): 3.065 0.054 -0.780 0.191 1.189 1.069 RESID 112 (P): ----- -0.405 -0.048 0.131 -0.640 ----- RESID 113 (G): 2.480 ----- 1.274 0.159 ----- 0.658 RESID 114 (D): 0.109 -0.047 -0.523 1.444 -0.139 0.393 RESID 115 (V): -2.169 -0.359 0.470 0.814 0.180 0.937 RESID 116 (V): -2.992 -0.264 0.076 0.419 -0.391 -0.403 RESID 117 (V): 2.503 -0.126 -0.624 0.123 0.839 -0.127 RESID 118 (G): 1.345 ----- 0.178 -1.383 ----- 0.246 RESID 119 (V): -3.344 0.126 1.428 0.548 -1.800 0.769 RESID 120 (R): -1.827 -0.184 ----- 0.056 0.148 -0.706 RESID 122 (E): ----- -0.255 -0.715 0.025 0.225 ----- RESID 123 (V): -2.265 -0.218 -0.492 -1.204 -0.419 -0.192 RESID 124 (L): ----- -0.471 ----- 0.565 -0.445 ----- RESID 125 (R): 0.488 -0.399 ----- 0.685 -1.231 -0.247 RESID 128 (I): ----- -0.193 0.732 0.353 -0.521 ----- RESID 129 (I): -1.599 -0.324 1.022 0.018 -1.839 -0.108 RESID 130 (S): -3.857 -0.165 -0.313 0.468 0.978 -0.440 RESID 131 (K): -3.918 0.102 ----- 0.224 0.596 -0.313 RESID 132 (G): 1.855 ----- -0.764 0.689 ----- -0.194 RESID 133 (E): 2.217 -0.460 0.043 0.403 -2.325 -0.683 RESID 134 (L): ----- -0.240 0.124 0.823 -2.247 ----- RESID 135 (E): 2.700 -0.493 -1.169 0.106 -1.046 -0.146 RESID 136 (F): 6.738 -0.458 1.505 -0.089 -2.909 0.473 RESID 137 (H): 5.461 -0.288 0.605 -0.964 0.921 0.284 RESID 138 (E): 1.949 -0.527 0.626 2.244 -0.601 -0.218 RESID 139 (V): -0.579 -0.202 1.008 -0.081 0.191 0.311 RESID 140 (S): 3.411 0.050 0.163 -0.342 0.366 0.564 RESID 141 (S): -0.636 -0.260 -0.584 0.446 0.111 0.049 RESID 142 (V): 2.111 -0.280 0.559 1.305 -0.422 -0.088 RESID 143 (R): 0.511 -0.005 -0.527 0.371 -0.028 -0.449 RESID 144 (I): -0.458 -0.021 0.066 -0.794 -0.393 -0.152 RESID 145 (I): -0.828 -0.140 0.513 -0.038 -0.568 0.015 RESID 146 (D): 1.341 -0.553 0.051 2.417 0.697 -0.088 RESID 147 (Y): 0.480 0.155 -2.091 0.852 3.436 0.044 RESID 148 (N): 0.982 0.154 0.133 -0.219 0.371 0.667 RESID 149 (N): 0.783 -0.663 0.671 -0.374 -0.533 -0.311 RESID 150 (W): 1.029 -0.347 0.567 -0.813 1.553 0.815 RESID 151 (V): 7.372 -0.078 0.034 0.292 -0.600 0.670 RESID 152 (Y): -3.910 -0.039 1.548 1.988 4.339 -0.437 RESID 153 (D): -4.449 0.166 ----- 0.367 -0.338 0.149 RESID 154 (L): 2.223 -0.034 -0.726 0.073 0.303 -0.959 RESID 155 (V): -3.581 -0.780 -3.271 3.152 -0.838 -0.927 RESID 156 (I): 2.509 -0.067 ----- -0.427 -0.311 -0.641 RESID 157 (P): ----- -0.291 0.308 0.138 0.608 ----- RESID 158 (E): -4.319 -0.293 0.395 1.903 -0.239 -0.077 RESID 159 (T): ----- -0.071 ----- 0.133 -1.358 ----- RESID 160 (H): ----- 0.237 ----- -1.847 -0.290 ----- RESID 161 (N): -1.481 0.051 0.011 1.359 0.548 0.085 RESID 162 (F): 3.595 0.320 -1.057 -0.061 0.191 0.238 RESID 163 (I): -2.719 0.009 0.279 0.864 -0.357 -0.160 RESID 164 (A): 2.483 -0.279 0.116 1.646 -0.745 0.117 RESID 165 (P): ----- -0.178 -1.007 0.540 -0.322 ----- RESID 166 (N): -3.325 -0.105 -0.470 -1.071 -0.489 -1.067 RESID 167 (G): -0.492 ----- -0.390 -0.378 ----- 0.377 RESID 168 (L): -3.435 -0.298 -0.888 1.091 -1.674 -0.632 RESID 169 (V): ----- -0.176 0.386 1.339 -1.587 ----- RESID 170 (L): 3.023 0.045 ----- 0.011 -1.750 0.361 RESID 171 (H): ----- -0.611 ----- 1.178 ----- ----- RESID 172 (N): -1.631 -0.172 ----- 0.968 ----- -1.119 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 150 Average Difference: 0.202 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 177 Average Difference: 0.114 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 156 Average Difference: 0.099 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 168 Average Difference: -0.150 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 157 Average Difference: -0.006 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 150 Average Difference: 0.066 +/- 0.520 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.024 -0.221 RESID 2 (F): HA 5.594 5.594 5.317 0.277 RESID 2 (F): C 176.334 176.334 174.934 1.400 RESID 2 (F): CA 54.534 54.534 55.335 -0.801 RESID 2 (F): CB 42.569 42.569 42.911 -0.342 RESID 2 (F): H 9.028 9.028 8.440 0.588 RESID 3 (A): N 117.936 117.936 122.598 -4.662 RESID 3 (A): HA 4.203 4.203 4.443 -0.240 RESID 3 (A): C 179.467 179.467 179.008 0.459 RESID 3 (A): CA 53.158 53.158 52.593 0.565 RESID 3 (A): CB 21.790 21.790 19.498 2.292 RESID 3 (A): H 8.153 8.153 8.462 -0.309 RESID 4 (R): N 117.304 117.304 123.007 -5.703 RESID 4 (R): HA 4.126 4.126 4.151 -0.025 RESID 4 (R): C 172.291 172.291 177.335 -5.044 RESID 4 (R): CA 58.125 58.125 59.105 -0.980 RESID 4 (R): CB 31.551 31.551 29.709 1.842 RESID 4 (R): H 8.087 8.087 8.655 -0.568 RESID 5 (D): N 114.648 114.648 116.052 -1.404 RESID 5 (D): HA 4.624 4.624 4.717 -0.093 RESID 5 (D): C 176.340 176.340 176.876 -0.536 RESID 5 (D): CA 52.670 52.670 54.423 -1.753 RESID 5 (D): CB 39.353 39.353 40.209 -0.856 RESID 5 (D): H 8.575 8.575 8.505 0.070 RESID 6 (T): N 119.375 119.375 117.565 1.810 RESID 6 (T): HA 3.892 3.892 4.383 -0.491 RESID 6 (T): C 173.480 173.480 174.468 -0.988 RESID 6 (T): CA 64.915 64.915 63.586 1.329 RESID 6 (T): CB 69.832 69.832 69.849 -0.017 RESID 6 (T): H 7.839 7.839 7.664 0.175 RESID 7 (E): N 129.415 129.415 125.222 4.193 RESID 7 (E): HA 4.365 4.365 4.792 -0.427 RESID 7 (E): C 175.101 175.101 175.182 -0.081 RESID 7 (E): CA 56.940 56.940 56.217 0.723 RESID 7 (E): CB 30.968 30.968 31.098 -0.130 RESID 7 (E): H 8.486 8.486 8.901 -0.415 RESID 8 (V): N 115.414 115.414 118.956 -3.542 RESID 8 (V): HA 4.591 4.591 4.563 0.028 RESID 8 (V): C 173.395 173.395 173.556 -0.161 RESID 8 (V): CA 60.165 60.165 61.325 -1.161 RESID 8 (V): CB 35.368 35.368 36.908 -1.540 RESID 8 (V): H 8.822 8.822 8.681 0.141 RESID 9 (Y): N 120.860 120.860 126.092 -5.232 RESID 9 (Y): HA 5.606 5.606 5.503 0.103 RESID 9 (Y): C 174.443 174.443 174.335 0.108 RESID 9 (Y): CA 56.104 56.104 56.110 -0.006 RESID 9 (Y): CB 41.601 41.601 41.786 -0.185 RESID 9 (Y): H 7.022 7.022 8.713 -1.691 RESID 10 (Y): N 123.826 123.826 122.312 1.514 RESID 10 (Y): HA 5.107 5.107 4.823 0.284 RESID 10 (Y): C 171.645 171.645 172.485 -0.840 RESID 10 (Y): CA 55.883 55.883 55.781 0.102 RESID 10 (Y): CB 39.757 39.757 40.056 -0.299 RESID 10 (Y): H 8.238 8.238 8.723 -0.485 RESID 11 (E): N 117.049 117.049 118.168 -1.119 RESID 11 (E): HA 5.202 5.202 4.995 0.207 RESID 11 (E): C 175.621 175.621 174.740 0.881 RESID 11 (E): CA 53.583 53.583 54.971 -1.388 RESID 11 (E): CB 33.741 33.741 34.042 -0.301 RESID 11 (E): H 9.475 9.475 8.654 0.821 RESID 12 (N): N 124.309 124.309 120.724 3.585 RESID 12 (N): HA 5.083 5.083 5.521 -0.438 RESID 12 (N): C 178.865 178.865 174.415 4.450 RESID 12 (N): CA 54.681 54.681 52.989 1.692 RESID 12 (N): CB 42.562 42.562 42.372 0.190 RESID 12 (N): H 8.557 8.557 8.874 -0.317 RESID 13 (D): N 118.202 118.202 124.797 -6.595 RESID 13 (D): HA 4.196 4.196 4.431 -0.235 RESID 13 (D): CA 53.719 53.719 55.453 -1.734 RESID 13 (D): CB 40.520 40.520 40.164 0.355 RESID 13 (D): H 9.156 9.156 9.291 -0.135 RESID 14 (T): HA 4.447 4.447 3.842 0.605 RESID 14 (T): C 173.920 173.920 173.620 0.300 RESID 14 (T): CA 61.183 61.183 63.949 -2.766 RESID 14 (T): CB 70.379 70.379 68.135 2.244 RESID 15 (V): N 123.244 123.244 120.762 2.482 RESID 15 (V): HA 4.418 4.418 4.570 -0.152 RESID 15 (V): C 173.932 173.932 173.670 0.262 RESID 15 (V): CA 59.552 59.552 58.967 0.585 RESID 15 (V): CB 33.700 33.700 35.320 -1.620 RESID 15 (V): H 8.813 8.813 7.761 1.052 RESID 16 (P): HA 4.415 4.415 4.853 -0.438 RESID 16 (P): C 175.734 175.734 176.042 -0.308 RESID 16 (P): CA 62.178 62.178 62.703 -0.525 RESID 16 (P): CB 33.102 33.102 32.452 0.650 RESID 17 (H): N 118.014 118.014 119.550 -1.536 RESID 17 (H): HA 4.254 4.254 4.674 -0.420 RESID 17 (H): C 172.199 172.199 173.308 -1.109 RESID 17 (H): CA 54.860 54.860 55.315 -0.455 RESID 17 (H): CB 31.029 31.029 33.499 -2.470 RESID 17 (H): H 8.403 8.403 8.778 -0.375 RESID 18 (M): N 120.500 120.500 124.363 -3.863 RESID 18 (M): HA 5.456 5.456 5.332 0.124 RESID 18 (M): C 174.777 174.777 174.183 0.594 RESID 18 (M): CA 55.153 55.153 55.407 -0.254 RESID 18 (M): CB 34.844 34.844 34.923 -0.079 RESID 18 (M): H 8.018 8.018 8.582 -0.564 RESID 19 (E): N 119.849 119.849 125.045 -5.196 RESID 19 (E): HA 4.818 4.818 4.827 -0.009 RESID 19 (E): C 174.613 174.613 174.186 0.427 RESID 19 (E): CA 54.070 54.070 54.669 -0.599 RESID 19 (E): CB 31.905 31.905 32.925 -1.020 RESID 19 (E): H 8.171 8.171 9.065 -0.894 RESID 20 (S): N 115.550 115.550 114.588 0.962 RESID 20 (S): HA 4.633 4.633 4.611 0.022 RESID 20 (S): C 176.247 176.247 175.907 0.340 RESID 20 (S): CA 58.311 58.311 59.533 -1.222 RESID 20 (S): CB 64.446 64.446 63.736 0.710 RESID 20 (S): H 8.758 8.758 8.748 0.010 RESID 21 (I): N 121.052 121.052 126.461 -5.409 RESID 21 (I): HA 4.077 4.077 3.684 0.393 RESID 21 (I): C 175.552 175.552 176.548 -0.996 RESID 21 (I): CA 60.815 60.815 63.156 -2.341 RESID 21 (I): CB 38.198 38.198 37.873 0.325 RESID 21 (I): H 8.835 8.835 8.874 -0.039 RESID 22 (E): N 120.365 120.365 118.523 1.842 RESID 22 (E): HA 3.592 3.592 3.984 -0.392 RESID 22 (E): C 178.128 178.128 179.076 -0.948 RESID 22 (E): CA 59.058 59.058 59.365 -0.307 RESID 22 (E): CB 29.760 29.760 28.767 0.993 RESID 22 (E): H 7.234 7.234 8.136 -0.902 RESID 23 (E): N 123.307 123.307 119.681 3.626 RESID 23 (E): HA 3.969 3.969 4.267 -0.298 RESID 23 (E): C 178.824 178.824 178.864 -0.040 RESID 23 (E): CA 59.207 59.207 58.704 0.503 RESID 23 (E): CB 29.233 29.233 29.771 -0.538 RESID 23 (E): H 7.569 7.569 8.049 -0.480 RESID 24 (M): N 122.370 122.370 119.684 2.686 RESID 24 (M): HA 3.897 3.897 4.322 -0.425 RESID 24 (M): C 177.832 177.832 178.246 -0.414 RESID 24 (M): CA 60.181 60.181 58.305 1.876 RESID 24 (M): CB 32.355 32.355 31.782 0.573 RESID 24 (M): H 8.068 8.068 7.770 0.298 RESID 25 (Y): N 118.892 118.892 120.640 -1.748 RESID 25 (Y): HA 3.698 3.698 4.062 -0.364 RESID 25 (Y): C 176.770 176.770 177.423 -0.653 RESID 25 (Y): CA 62.577 62.577 61.926 0.651 RESID 25 (Y): CB 39.512 39.512 38.127 1.385 RESID 25 (Y): H 8.677 8.677 8.907 -0.230 RESID 26 (S): N 112.843 112.843 113.642 -0.799 RESID 26 (S): HA 4.006 4.006 4.182 -0.176 RESID 26 (S): C 177.237 177.237 176.812 0.425 RESID 26 (S): CA 61.683 61.683 61.528 0.155 RESID 26 (S): CB 62.995 62.995 62.929 0.066 RESID 26 (S): H 8.145 8.145 7.892 0.253 RESID 27 (K): N 121.857 121.857 122.080 -0.223 RESID 27 (K): HA 3.806 3.806 3.954 -0.148 RESID 27 (K): C 179.315 179.315 178.858 0.457 RESID 27 (K): CA 59.341 59.341 59.578 -0.237 RESID 27 (K): CB 32.216 32.216 32.474 -0.258 RESID 27 (K): H 7.801 7.801 8.032 -0.231 RESID 28 (Y): N 117.347 117.347 118.062 -0.715 RESID 28 (Y): HA 3.974 3.974 4.284 -0.310 RESID 28 (Y): C 178.072 178.072 177.823 0.249 RESID 28 (Y): CA 63.495 63.495 61.061 2.434 RESID 28 (Y): CB 37.825 37.825 38.207 -0.382 RESID 28 (Y): H 7.996 7.996 8.334 -0.338 RESID 29 (A): N 126.231 126.231 120.728 5.503 RESID 29 (A): HA 3.791 3.791 3.978 -0.187 RESID 29 (A): C 181.180 181.180 178.757 2.423 RESID 29 (A): CA 55.167 55.167 55.409 -0.242 RESID 29 (A): CB 17.622 17.622 18.049 -0.427 RESID 29 (A): H 9.434 9.434 8.867 0.567 RESID 30 (S): N 111.894 111.894 113.041 -1.147 RESID 30 (S): HA 4.062 4.062 4.318 -0.256 RESID 30 (S): C 174.893 174.893 175.990 -1.097 RESID 30 (S): CA 61.078 61.078 60.772 0.306 RESID 30 (S): CB 62.944 62.944 63.145 -0.201 RESID 30 (S): H 7.204 7.204 7.540 -0.336 RESID 31 (M): N 118.043 118.043 119.860 -1.817 RESID 31 (M): HA 4.210 4.210 4.332 -0.122 RESID 31 (M): C 176.955 176.955 177.696 -0.741 RESID 31 (M): CA 58.001 58.001 58.135 -0.134 RESID 31 (M): CB 35.017 35.017 33.859 1.158 RESID 31 (M): H 6.932 6.932 7.905 -0.973 RESID 32 (N): N 115.159 115.159 115.361 -0.202 RESID 32 (N): HA 4.787 4.787 4.911 -0.124 RESID 32 (N): C 176.257 176.257 175.286 0.971 RESID 32 (N): CA 53.266 53.266 52.822 0.444 RESID 32 (N): CB 39.912 39.912 39.932 -0.020 RESID 32 (N): H 8.651 8.651 8.289 0.362 RESID 33 (G): N 110.477 110.477 108.403 2.074 RESID 33 (G): C 169.958 169.958 172.864 -2.906 RESID 33 (G): CA 44.388 44.388 44.776 -0.388 RESID 33 (G): H 7.592 7.592 7.273 0.319 RESID 34 (E): N 113.563 113.563 120.812 -7.249 RESID 34 (E): HA 5.028 5.028 5.036 -0.008 RESID 34 (E): C 175.936 175.936 175.957 -0.021 RESID 34 (E): CA 54.112 54.112 55.698 -1.586 RESID 34 (E): CB 34.125 34.125 31.498 2.627 RESID 34 (E): H 7.595 7.595 8.531 -0.936 RESID 35 (L): N 125.347 125.347 126.441 -1.094 RESID 35 (L): HA 5.102 5.102 4.931 0.171 RESID 35 (L): C 174.253 174.253 174.478 -0.225 RESID 35 (L): CA 52.102 52.102 51.699 0.404 RESID 35 (L): CB 43.977 43.977 43.839 0.138 RESID 35 (L): H 9.367 9.367 9.184 0.183 RESID 36 (P): HA 4.371 4.371 3.599 0.772 RESID 36 (P): C 176.558 176.558 175.667 0.891 RESID 36 (P): CA 63.039 63.039 62.246 0.793 RESID 36 (P): CB 31.452 31.452 32.148 -0.696 RESID 37 (F): N 126.409 126.409 120.012 6.397 RESID 37 (F): HA 4.288 4.288 4.603 -0.315 RESID 37 (F): C 173.457 173.457 176.141 -2.684 RESID 37 (F): CA 57.970 57.970 56.932 1.038 RESID 37 (F): CB 43.043 43.043 41.805 1.238 RESID 37 (F): H 8.238 8.238 7.932 0.306 RESID 38 (D): N 127.811 127.811 121.279 6.532 RESID 38 (D): HA 3.798 3.798 4.432 -0.634 RESID 38 (D): C 175.643 175.643 176.558 -0.915 RESID 38 (D): CA 56.400 56.400 56.512 -0.112 RESID 38 (D): CB 39.306 39.306 40.850 -1.544 RESID 38 (D): H 8.458 8.458 8.168 0.290 RESID 39 (N): N 121.911 121.911 116.032 5.879 RESID 39 (N): HA 4.937 4.937 5.041 -0.104 RESID 39 (N): C 174.420 174.420 175.175 -0.755 RESID 39 (N): CA 53.242 53.242 53.247 -0.005 RESID 39 (N): CB 39.184 39.184 41.106 -1.922 RESID 39 (N): H 7.967 7.967 9.208 -1.241 RESID 40 (G): N 110.954 110.954 107.054 3.900 RESID 40 (G): C 172.869 172.869 171.925 0.944 RESID 40 (G): CA 45.774 45.774 45.945 -0.171 RESID 40 (G): H 8.536 8.536 7.989 0.547 RESID 41 (Y): N 126.116 126.116 119.922 6.194 RESID 41 (Y): HA 5.242 5.242 5.381 -0.139 RESID 41 (Y): C 172.543 172.543 173.652 -1.109 RESID 41 (Y): CA 57.343 57.343 57.227 0.116 RESID 41 (Y): CB 44.523 44.523 43.863 0.660 RESID 41 (Y): H 8.745 8.745 7.929 0.816 RESID 42 (A): N 120.696 120.696 120.867 -0.171 RESID 42 (A): HA 5.957 5.957 5.378 0.579 RESID 42 (A): C 176.157 176.157 174.899 1.258 RESID 42 (A): CA 50.071 50.071 50.263 -0.192 RESID 42 (A): CB 24.628 24.628 23.313 1.315 RESID 42 (A): H 9.509 9.509 9.513 -0.004 RESID 43 (V): N 120.797 120.797 120.694 0.103 RESID 43 (V): HA 4.808 4.808 5.022 -0.214 RESID 43 (V): C 174.184 174.184 173.971 0.213 RESID 43 (V): CA 57.765 57.765 57.965 -0.200 RESID 43 (V): CB 35.832 35.832 34.916 0.916 RESID 43 (V): H 9.009 9.009 8.866 0.143 RESID 44 (P): HA 4.293 4.293 4.554 -0.261 RESID 44 (P): C 175.112 175.112 175.812 -0.700 RESID 44 (P): CA 62.372 62.372 62.498 -0.126 RESID 44 (P): CB 32.388 32.388 32.196 0.192 RESID 45 (L): N 117.422 117.422 123.061 -5.639 RESID 45 (L): HA 4.105 4.105 4.417 -0.312 RESID 45 (L): C 175.115 175.115 175.791 -0.676 RESID 45 (L): CA 53.075 53.075 53.686 -0.611 RESID 45 (L): CB 44.323 44.323 43.936 0.387 RESID 45 (L): H 7.239 7.239 8.028 -0.789 RESID 46 (D): N 120.030 120.030 121.481 -1.451 RESID 46 (D): HA 4.648 4.648 4.661 -0.013 RESID 46 (D): C 175.048 175.048 175.514 -0.466 RESID 46 (D): CA 53.397 53.397 53.304 0.093 RESID 46 (D): CB 43.053 43.053 43.091 -0.038 RESID 46 (D): H 7.998 7.998 8.446 -0.448 RESID 47 (N): N 120.126 120.126 120.466 -0.340 RESID 47 (N): HA 4.027 4.027 4.137 -0.110 RESID 47 (N): C 172.880 172.880 173.364 -0.484 RESID 47 (N): CA 54.059 54.059 54.021 0.038 RESID 47 (N): CB 38.245 38.245 38.186 0.059 RESID 47 (N): H 8.182 8.182 8.714 -0.532 RESID 48 (V): N 118.757 118.757 117.754 1.003 RESID 48 (V): HA 4.513 4.513 5.064 -0.551 RESID 48 (V): C 174.644 174.644 174.822 -0.178 RESID 48 (V): CA 62.134 62.134 61.042 1.092 RESID 48 (V): CB 32.769 32.769 32.909 -0.140 RESID 48 (V): H 7.875 7.875 7.759 0.116 RESID 49 (F): N 125.701 125.701 126.793 -1.092 RESID 49 (F): HA 5.141 5.141 5.514 -0.373 RESID 49 (F): C 174.588 174.588 174.846 -0.258 RESID 49 (F): CA 56.307 56.307 55.824 0.483 RESID 49 (F): CB 42.885 42.885 42.333 0.552 RESID 49 (F): H 9.091 9.091 9.317 -0.226 RESID 50 (V): N 111.497 111.497 115.141 -3.644 RESID 50 (V): HA 4.792 4.792 4.652 0.140 RESID 50 (V): C 175.105 175.105 174.286 0.819 RESID 50 (V): CA 58.748 58.748 60.033 -1.285 RESID 50 (V): CB 34.786 34.786 35.714 -0.928 RESID 50 (V): H 8.945 8.945 9.143 -0.198 RESID 51 (Y): N 118.900 118.900 125.118 -6.218 RESID 51 (Y): HA 5.153 5.153 5.088 0.065 RESID 51 (Y): C 174.963 174.963 174.625 0.338 RESID 51 (Y): CA 58.434 58.434 57.529 0.905 RESID 51 (Y): CB 40.458 40.458 38.737 1.721 RESID 51 (Y): H 9.307 9.307 9.202 0.105 RESID 52 (T): N 115.444 115.444 123.984 -8.540 RESID 52 (T): HA 4.646 4.646 4.764 -0.118 RESID 52 (T): C 170.084 170.084 172.387 -2.303 RESID 52 (T): CA 59.514 59.514 60.279 -0.765 RESID 52 (T): CB 70.842 70.842 71.704 -0.862 RESID 52 (T): H 9.094 9.094 9.348 -0.254 RESID 53 (L): N 128.005 128.005 126.597 1.408 RESID 53 (L): HA 4.849 4.849 5.042 -0.193 RESID 53 (L): C 175.438 175.438 175.642 -0.204 RESID 53 (L): CA 53.344 53.344 53.429 -0.085 RESID 53 (L): CB 45.361 45.361 44.903 0.458 RESID 53 (L): H 8.769 8.769 8.834 -0.065 RESID 54 (D): N 127.245 127.245 125.351 1.894 RESID 54 (D): HA 4.803 4.803 4.820 -0.017 RESID 54 (D): C 176.380 176.380 176.775 -0.395 RESID 54 (D): CA 52.635 52.635 53.166 -0.531 RESID 54 (D): CB 41.425 41.425 41.932 -0.507 RESID 54 (D): H 8.862 8.862 8.818 0.044 RESID 55 (I): N 123.723 123.723 124.681 -0.958 RESID 55 (I): HA 3.550 3.550 3.998 -0.448 RESID 55 (I): C 176.745 176.745 176.586 0.159 RESID 55 (I): CA 64.418 64.418 60.880 3.538 RESID 55 (I): CB 37.910 37.910 36.995 0.915 RESID 55 (I): H 8.411 8.411 8.780 -0.369 RESID 56 (A): N 122.180 122.180 121.669 0.511 RESID 56 (A): HA 4.197 4.197 4.304 -0.107 RESID 56 (A): C 178.897 178.897 178.882 0.015 RESID 56 (A): CA 54.531 54.531 54.116 0.415 RESID 56 (A): CB 18.680 18.680 19.397 -0.717 RESID 56 (A): H 8.176 8.176 7.964 0.212 RESID 57 (S): N 109.857 109.857 111.847 -1.990 RESID 57 (S): HA 4.494 4.494 4.626 -0.132 RESID 57 (S): C 176.008 176.008 174.725 1.283 RESID 57 (S): CA 58.195 58.195 58.376 -0.181 RESID 57 (S): CB 65.489 65.489 64.658 0.831 RESID 57 (S): H 7.524 7.524 8.728 -1.204 RESID 58 (G): N 113.073 113.073 110.494 2.579 RESID 58 (G): C 173.226 173.226 173.905 -0.679 RESID 58 (G): CA 45.959 45.959 45.619 0.340 RESID 58 (G): H 8.529 8.529 7.952 0.577 RESID 59 (E): N 119.049 119.049 119.597 -0.548 RESID 59 (E): HA 4.358 4.358 4.568 -0.210 RESID 59 (E): C 175.149 175.149 175.557 -0.408 RESID 59 (E): CA 56.564 56.564 54.962 1.602 RESID 59 (E): CB 32.141 32.141 31.842 0.299 RESID 59 (E): H 7.716 7.716 7.766 -0.050 RESID 60 (I): N 123.022 123.022 124.153 -1.131 RESID 60 (I): HA 5.020 5.020 4.439 0.581 RESID 60 (I): C 175.430 175.430 176.003 -0.573 RESID 60 (I): CA 59.819 59.819 61.224 -1.405 RESID 60 (I): CB 38.821 38.821 38.715 0.106 RESID 60 (I): H 8.270 8.270 8.602 -0.332 RESID 61 (K): N 123.337 123.337 126.487 -3.150 RESID 61 (K): HA 4.784 4.784 4.889 -0.105 RESID 61 (K): C 173.959 173.959 174.099 -0.140 RESID 61 (K): CA 54.059 54.059 54.630 -0.571 RESID 61 (K): CB 35.950 35.950 35.730 0.220 RESID 61 (K): H 8.608 8.608 8.905 -0.297 RESID 62 (K): N 120.975 120.975 121.378 -0.403 RESID 62 (K): HA 5.009 5.009 5.242 -0.233 RESID 62 (K): C 176.663 176.663 176.138 0.525 RESID 62 (K): CA 55.296 55.296 55.263 0.033 RESID 62 (K): CB 34.274 34.274 34.815 -0.541 RESID 62 (K): H 8.377 8.377 8.561 -0.184 RESID 63 (T): N 119.210 119.210 118.073 1.137 RESID 63 (T): HA 4.789 4.789 4.741 0.048 RESID 63 (T): C 171.618 171.618 172.796 -1.178 RESID 63 (T): CA 60.560 60.560 60.632 -0.072 RESID 63 (T): CB 70.354 70.354 71.517 -1.163 RESID 63 (T): H 9.161 9.161 8.977 0.184 RESID 64 (R): N 123.382 123.382 125.672 -2.290 RESID 64 (R): HA 4.334 4.334 4.531 -0.197 RESID 64 (R): C 176.315 176.315 175.587 0.728 RESID 64 (R): CA 56.264 56.264 55.510 0.754 RESID 64 (R): CB 31.797 31.797 30.887 0.910 RESID 64 (R): H 7.681 7.681 8.753 -1.072 RESID 65 (A): N 123.625 123.625 127.361 -3.736 RESID 65 (A): HA 4.729 4.729 4.567 0.162 RESID 65 (A): C 176.171 176.171 175.933 0.238 RESID 65 (A): CA 50.258 50.258 50.713 -0.455 RESID 65 (A): CB 20.725 20.725 20.423 0.302 RESID 65 (A): H 7.712 7.712 8.329 -0.617 RESID 66 (S): N 114.972 114.972 116.601 -1.629 RESID 66 (S): HA 4.431 4.431 4.287 0.144 RESID 66 (S): C 174.716 174.716 173.826 0.890 RESID 66 (S): CA 59.415 59.415 59.603 -0.188 RESID 66 (S): CB 64.509 64.509 63.813 0.696 RESID 66 (S): H 8.722 8.722 8.428 0.294 RESID 67 (Y): N 114.592 114.592 112.308 2.284 RESID 67 (Y): HA 5.009 5.009 5.015 -0.006 RESID 67 (Y): C 172.925 172.925 173.832 -0.907 RESID 67 (Y): CA 56.689 56.689 55.764 0.925 RESID 67 (Y): CB 41.056 41.056 39.874 1.182 RESID 67 (Y): H 6.904 6.904 6.868 0.036 RESID 68 (I): N 118.500 118.500 118.417 0.083 RESID 68 (I): HA 5.028 5.028 4.388 0.640 RESID 68 (I): C 173.774 173.774 175.265 -1.491 RESID 68 (I): CA 59.757 59.757 61.062 -1.305 RESID 68 (I): CB 40.456 40.456 39.020 1.436 RESID 68 (I): H 8.740 8.740 8.799 -0.059 RESID 69 (Y): N 128.743 128.743 126.548 2.195 RESID 69 (Y): HA 5.947 5.947 5.457 0.490 RESID 69 (Y): C 173.785 173.785 173.366 0.419 RESID 69 (Y): CA 55.555 55.555 56.528 -0.973 RESID 69 (Y): CB 43.769 43.769 43.166 0.603 RESID 69 (Y): H 9.214 9.214 9.059 0.155 RESID 70 (R): N 122.730 122.730 122.439 0.291 RESID 70 (R): HA 5.215 5.215 5.456 -0.241 RESID 70 (R): C 172.672 172.672 173.751 -1.079 RESID 70 (R): CA 53.893 53.893 54.101 -0.208 RESID 70 (R): CB 34.568 34.568 35.014 -0.446 RESID 70 (R): H 8.670 8.670 8.654 0.016 RESID 71 (E): N 115.712 115.712 118.278 -2.566 RESID 71 (E): HA 4.787 4.787 5.009 -0.222 RESID 71 (E): C 173.914 173.914 174.338 -0.424 RESID 71 (E): CA 54.946 54.946 54.881 0.065 RESID 71 (E): CB 33.208 33.208 34.018 -0.810 RESID 71 (E): H 8.130 8.130 9.176 -1.046 RESID 72 (K): N 125.480 125.480 121.223 4.257 RESID 72 (K): HA 4.271 4.271 4.593 -0.322 RESID 72 (K): C 176.524 176.524 175.610 0.914 RESID 72 (K): CA 56.247 56.247 54.455 1.792 RESID 72 (K): CB 32.695 32.695 33.758 -1.063 RESID 72 (K): H 8.631 8.631 8.453 0.178 RESID 73 (V): N 118.481 118.481 120.563 -2.082 RESID 73 (V): HA 4.605 4.605 4.544 0.061 RESID 73 (V): C 174.990 174.990 175.254 -0.264 RESID 73 (V): CA 59.921 59.921 59.800 0.121 RESID 73 (V): CB 36.292 36.292 35.078 1.214 RESID 73 (V): H 8.097 8.097 8.451 -0.354 RESID 74 (E): N 120.820 120.820 122.620 -1.800 RESID 74 (E): HA 4.208 4.208 4.362 -0.154 RESID 74 (E): C 177.494 177.494 175.830 1.664 RESID 74 (E): CA 59.862 59.862 57.784 2.078 RESID 74 (E): CB 31.060 31.060 30.295 0.765 RESID 74 (E): H 8.321 8.321 8.880 -0.559 RESID 75 (K): N 117.911 117.911 119.058 -1.147 RESID 75 (K): HA 5.233 5.233 5.158 0.075 RESID 75 (K): C 175.100 175.100 174.979 0.121 RESID 75 (K): CA 55.133 55.133 54.824 0.309 RESID 75 (K): CB 36.248 36.248 34.913 1.335 RESID 75 (K): H 7.897 7.897 7.482 0.415 RESID 76 (L): N 116.247 116.247 124.528 -8.281 RESID 76 (L): HA 4.502 4.502 4.722 -0.220 RESID 76 (L): C 174.565 174.565 174.297 0.268 RESID 76 (L): CA 52.510 52.510 53.683 -1.173 RESID 76 (L): CB 45.587 45.587 47.377 -1.790 RESID 76 (L): H 8.211 8.211 8.836 -0.625 RESID 77 (I): N 119.377 119.377 121.283 -1.906 RESID 77 (I): HA 4.515 4.515 4.774 -0.259 RESID 77 (I): C 174.611 174.611 174.256 0.355 RESID 77 (I): CA 59.306 59.306 60.129 -0.823 RESID 77 (I): CB 37.990 37.990 40.280 -2.290 RESID 77 (I): H 9.119 9.119 9.090 0.029 RESID 78 (E): N 126.373 126.373 128.278 -1.905 RESID 78 (E): HA 4.984 4.984 5.176 -0.192 RESID 78 (E): C 175.253 175.253 175.467 -0.214 RESID 78 (E): CA 54.562 54.562 54.769 -0.207 RESID 78 (E): CB 32.412 32.412 31.933 0.479 RESID 78 (E): H 9.290 9.290 8.839 0.451 RESID 79 (I): N 131.308 131.308 128.262 3.046 RESID 79 (I): HA 4.494 4.494 4.744 -0.250 RESID 79 (I): C 174.702 174.702 174.650 0.052 RESID 79 (I): CA 60.736 60.736 60.287 0.449 RESID 79 (I): CB 39.745 39.745 40.027 -0.282 RESID 79 (I): H 9.425 9.425 9.031 0.394 RESID 80 (K): N 127.244 127.244 126.618 0.626 RESID 80 (K): HA 4.706 4.706 5.189 -0.483 RESID 80 (K): C 175.915 175.915 175.639 0.276 RESID 80 (K): CA 55.745 55.745 54.948 0.797 RESID 80 (K): CB 33.514 33.514 35.273 -1.759 RESID 80 (K): H 8.694 8.694 8.820 -0.126 RESID 81 (L): N 122.828 122.828 123.140 -0.312 RESID 81 (L): HA 5.339 5.339 5.139 0.200 RESID 81 (L): C 180.194 180.194 177.935 2.259 RESID 81 (L): CA 53.341 53.341 53.223 0.118 RESID 81 (L): CB 43.783 43.783 45.139 -1.356 RESID 81 (L): H 8.525 8.525 9.143 -0.618 RESID 82 (S): N 120.136 120.136 116.789 3.347 RESID 82 (S): HA 4.136 4.136 4.286 -0.150 RESID 82 (S): C 174.725 174.725 175.645 -0.920 RESID 82 (S): CA 61.236 61.236 60.479 0.757 RESID 82 (S): CB 62.671 62.671 62.911 -0.240 RESID 82 (S): H 9.685 9.685 8.902 0.783 RESID 83 (S): N 113.367 113.367 114.675 -1.308 RESID 83 (S): HA 4.285 4.285 4.461 -0.176 RESID 83 (S): C 175.532 175.532 175.659 -0.127 RESID 83 (S): CA 57.503 57.503 58.659 -1.156 RESID 83 (S): CB 63.300 63.300 63.536 -0.236 RESID 83 (S): H 7.569 7.569 8.194 -0.625 RESID 84 (G): N 109.143 109.143 109.625 -0.482 RESID 84 (G): C 173.852 173.852 174.271 -0.419 RESID 84 (G): CA 44.914 44.914 44.917 -0.003 RESID 84 (G): H 8.071 8.071 7.990 0.081 RESID 85 (Y): N 119.419 119.419 123.079 -3.660 RESID 85 (Y): HA 4.666 4.666 4.568 0.098 RESID 85 (Y): C 173.825 173.825 174.495 -0.670 RESID 85 (Y): CA 57.055 57.055 58.509 -1.454 RESID 85 (Y): CB 39.769 39.769 39.672 0.097 RESID 85 (Y): H 6.740 6.740 7.750 -1.010 RESID 86 (S): N 115.074 115.074 118.879 -3.805 RESID 86 (S): HA 5.298 5.298 5.372 -0.074 RESID 86 (S): C 172.621 172.621 172.577 0.044 RESID 86 (S): CA 56.852 56.852 56.303 0.549 RESID 86 (S): CB 65.893 65.893 66.136 -0.243 RESID 86 (S): H 8.166 8.166 7.630 0.536 RESID 87 (L): N 124.037 124.037 124.015 0.022 RESID 87 (L): HA 4.546 4.546 4.654 -0.108 RESID 87 (L): C 172.624 172.624 175.236 -2.612 RESID 87 (L): CA 54.054 54.054 54.086 -0.032 RESID 87 (L): CB 45.297 45.297 46.197 -0.900 RESID 87 (L): H 8.874 8.874 8.975 -0.101 RESID 88 (K): N 126.211 126.211 126.300 -0.089 RESID 88 (K): HA 5.377 5.377 5.116 0.261 RESID 88 (K): C 175.184 175.184 175.376 -0.192 RESID 88 (K): CA 55.626 55.626 55.264 0.362 RESID 88 (K): CB 33.740 33.740 32.879 0.861 RESID 88 (K): H 8.681 8.681 8.646 0.035 RESID 89 (V): N 113.995 113.995 119.906 -5.911 RESID 89 (V): HA 5.316 5.316 5.025 0.291 RESID 89 (V): C 174.931 174.931 174.866 0.065 RESID 89 (V): CA 57.727 57.727 58.557 -0.830 RESID 89 (V): CB 37.167 37.167 35.898 1.269 RESID 89 (V): H 8.614 8.614 9.027 -0.413 RESID 90 (T): N 110.896 110.896 113.682 -2.786 RESID 90 (T): HA 4.356 4.356 4.626 -0.270 RESID 90 (T): C 173.950 173.950 175.242 -1.292 RESID 90 (T): CA 60.794 60.794 60.226 0.568 RESID 90 (T): CB 67.685 67.685 68.076 -0.391 RESID 90 (T): H 8.329 8.329 8.176 0.153 RESID 91 (P): HA 4.148 4.148 4.283 -0.135 RESID 91 (P): C 176.265 176.265 178.421 -2.156 RESID 91 (P): CA 66.409 66.409 65.312 1.097 RESID 91 (P): CB 32.068 32.068 31.469 0.599 RESID 92 (S): N 106.310 106.310 111.862 -5.552 RESID 92 (S): HA 4.469 4.469 4.253 0.216 RESID 92 (S): C 173.883 173.883 174.617 -0.734 RESID 92 (S): CA 57.301 57.301 58.562 -1.261 RESID 92 (S): CB 63.470 63.470 62.720 0.750 RESID 92 (S): H 7.636 7.636 8.128 -0.492 RESID 93 (H): N 127.779 127.779 124.553 3.226 RESID 93 (H): HA 4.383 4.383 4.744 -0.361 RESID 93 (H): C 173.836 173.836 173.137 0.699 RESID 93 (H): CA 55.722 55.722 54.870 0.852 RESID 93 (H): CB 33.069 33.069 30.216 2.853 RESID 93 (H): H 8.035 8.035 7.629 0.406 RESID 94 (P): HA 4.266 4.266 4.377 -0.111 RESID 94 (P): C 175.370 175.370 175.280 0.090 RESID 94 (P): CA 62.587 62.587 62.645 -0.057 RESID 94 (P): CB 32.600 32.600 32.075 0.525 RESID 95 (V): N 127.151 127.151 121.991 5.160 RESID 95 (V): HA 4.364 4.364 4.509 -0.145 RESID 95 (V): C 174.196 174.196 175.121 -0.925 RESID 95 (V): CA 61.493 61.493 60.531 0.962 RESID 95 (V): CB 34.238 34.238 35.701 -1.463 RESID 95 (V): H 9.618 9.618 8.880 0.738 RESID 96 (L): N 130.214 130.214 127.810 2.404 RESID 96 (L): HA 3.929 3.929 4.594 -0.665 RESID 96 (L): C 174.013 174.013 174.790 -0.777 RESID 96 (L): CA 54.977 54.977 54.396 0.581 RESID 96 (L): CB 40.168 40.168 41.980 -1.812 RESID 96 (L): H 8.563 8.563 8.555 0.008 RESID 97 (L): N 128.193 128.193 127.490 0.703 RESID 97 (L): HA 5.549 5.549 5.182 0.367 RESID 97 (L): C 176.507 176.507 174.879 1.628 RESID 97 (L): CA 52.530 52.530 53.370 -0.840 RESID 97 (L): CB 45.894 45.894 46.307 -0.413 RESID 97 (L): H 8.817 8.817 9.113 -0.296 RESID 98 (F): N 118.850 118.850 122.258 -3.408 RESID 98 (F): HA 4.825 4.825 5.180 -0.355 RESID 98 (F): C 175.879 175.879 174.761 1.118 RESID 98 (F): CA 56.573 56.573 56.070 0.503 RESID 98 (F): CB 39.816 39.816 40.097 -0.281 RESID 98 (F): H 8.029 8.029 8.194 -0.165 RESID 99 (R): N 131.780 131.780 127.987 3.793 RESID 99 (R): HA 4.349 4.349 4.178 0.171 RESID 99 (R): C 173.886 173.886 174.465 -0.579 RESID 99 (R): CA 55.670 55.670 55.082 0.588 RESID 99 (R): CB 31.427 31.427 30.288 1.139 RESID 99 (R): H 8.293 8.293 8.077 0.216 RESID 100 (D): N 122.005 122.005 117.346 4.659 RESID 100 (D): HA 4.140 4.140 3.967 0.173 RESID 100 (D): C 174.790 174.790 175.169 -0.379 RESID 100 (D): CA 54.491 54.491 55.232 -0.741 RESID 100 (D): CB 39.085 39.085 40.486 -1.401 RESID 100 (D): H 8.079 8.079 7.803 0.276 RESID 101 (G): N 104.639 104.639 102.767 1.872 RESID 101 (G): C 172.482 172.482 172.163 0.319 RESID 101 (G): CA 43.322 43.322 44.016 -0.694 RESID 101 (G): H 5.574 5.574 6.943 -1.369 RESID 102 (L): N 120.747 120.747 121.287 -0.540 RESID 102 (L): HA 4.612 4.612 4.727 -0.115 RESID 102 (L): C 177.127 177.127 176.501 0.626 RESID 102 (L): CA 55.166 55.166 54.700 0.466 RESID 102 (L): CB 41.706 41.706 41.503 0.203 RESID 102 (L): H 8.180 8.180 8.585 -0.405 RESID 103 (Q): N 122.509 122.509 122.287 0.222 RESID 103 (Q): HA 4.365 4.365 4.565 -0.200 RESID 103 (Q): C 173.389 173.389 174.350 -0.961 RESID 103 (Q): CA 54.601 54.601 53.860 0.741 RESID 103 (Q): CB 33.163 33.163 32.241 0.922 RESID 103 (Q): H 8.769 8.769 8.599 0.170 RESID 104 (W): N 123.852 123.852 125.145 -1.293 RESID 104 (W): HA 5.022 5.022 4.896 0.126 RESID 104 (W): C 176.621 176.621 176.232 0.389 RESID 104 (W): CA 55.603 55.603 56.792 -1.189 RESID 104 (W): CB 29.791 29.791 29.903 -0.112 RESID 104 (W): H 8.424 8.424 8.621 -0.197 RESID 105 (V): N 128.055 128.055 125.499 2.556 RESID 105 (V): HA 4.619 4.619 4.570 0.049 RESID 105 (V): C 173.117 173.117 174.299 -1.182 RESID 105 (V): CA 59.144 59.144 58.691 0.454 RESID 105 (V): CB 36.577 36.577 34.391 2.186 RESID 105 (V): H 9.514 9.514 8.981 0.533 RESID 106 (P): HA 4.073 4.073 4.551 -0.478 RESID 106 (P): C 177.975 177.975 177.859 0.116 RESID 106 (P): CA 63.186 63.186 62.240 0.946 RESID 106 (P): CB 32.288 32.288 32.304 -0.016 RESID 107 (A): N 126.217 126.217 126.792 -0.575 RESID 107 (A): HA 3.912 3.912 3.975 -0.063 RESID 107 (A): C 178.663 178.663 179.337 -0.674 RESID 107 (A): CA 55.744 55.744 54.909 0.835 RESID 107 (A): CB 19.902 19.902 18.507 1.395 RESID 107 (A): H 8.580 8.580 8.498 0.082 RESID 108 (A): N 114.533 114.533 119.840 -5.307 RESID 108 (A): HA 3.943 3.943 4.100 -0.157 RESID 108 (A): C 178.282 178.282 178.667 -0.385 RESID 108 (A): CA 54.047 54.047 54.019 0.028 RESID 108 (A): CB 19.190 19.190 18.873 0.317 RESID 108 (A): H 8.445 8.445 7.920 0.525 RESID 109 (E): N 115.391 115.391 116.391 -1.000 RESID 109 (E): HA 4.238 4.238 4.443 -0.205 RESID 109 (E): C 176.332 176.332 175.488 0.844 RESID 109 (E): CA 55.541 55.541 55.787 -0.246 RESID 109 (E): CB 30.400 30.400 30.709 -0.309 RESID 109 (E): H 8.442 8.442 8.076 0.366 RESID 110 (V): N 123.841 123.841 120.358 3.483 RESID 110 (V): HA 3.702 3.702 4.311 -0.609 RESID 110 (V): C 174.370 174.370 175.707 -1.337 RESID 110 (V): CA 63.731 63.731 63.404 0.327 RESID 110 (V): CB 31.337 31.337 32.410 -1.073 RESID 110 (V): H 7.415 7.415 7.139 0.276 RESID 111 (K): N 127.429 127.429 125.295 2.134 RESID 111 (K): HA 4.859 4.859 4.793 0.066 RESID 111 (K): C 173.545 173.545 173.847 -0.302 RESID 111 (K): CA 52.966 52.966 52.662 0.304 RESID 111 (K): CB 33.950 33.950 33.191 0.758 RESID 111 (K): H 9.357 9.357 9.235 0.122 RESID 112 (P): HA 3.947 3.947 4.406 -0.459 RESID 112 (P): C 177.352 177.352 177.572 -0.220 RESID 112 (P): CA 63.794 63.794 64.224 -0.430 RESID 112 (P): CB 30.987 30.987 31.305 -0.318 RESID 113 (G): N 114.201 114.201 113.720 0.481 RESID 113 (G): C 175.631 175.631 174.724 0.907 RESID 113 (G): CA 45.040 45.040 44.712 0.328 RESID 113 (G): H 8.959 8.959 8.690 0.269 RESID 114 (D): N 120.196 120.196 121.219 -1.023 RESID 114 (D): HA 4.793 4.793 4.671 0.122 RESID 114 (D): C 174.294 174.294 175.192 -0.898 RESID 114 (D): CA 55.690 55.690 55.162 0.528 RESID 114 (D): CB 42.859 42.859 42.064 0.795 RESID 114 (D): H 7.969 7.969 7.817 0.152 RESID 115 (V): N 118.255 118.255 121.156 -2.901 RESID 115 (V): HA 4.633 4.633 5.117 -0.484 RESID 115 (V): C 174.847 174.847 174.478 0.369 RESID 115 (V): CA 61.329 61.329 60.392 0.937 RESID 115 (V): CB 34.050 34.050 33.359 0.691 RESID 115 (V): H 9.226 9.226 8.443 0.783 RESID 116 (V): N 126.711 126.711 129.359 -2.648 RESID 116 (V): HA 4.610 4.610 4.679 -0.069 RESID 116 (V): C 175.688 175.688 175.257 0.431 RESID 116 (V): CA 60.962 60.962 60.461 0.501 RESID 116 (V): CB 33.333 33.333 34.621 -1.288 RESID 116 (V): H 8.953 8.953 9.126 -0.173 RESID 117 (V): N 127.277 127.277 126.132 1.145 RESID 117 (V): HA 4.421 4.421 4.325 0.096 RESID 117 (V): C 175.254 175.254 175.232 0.022 RESID 117 (V): CA 62.522 62.522 62.689 -0.167 RESID 117 (V): CB 32.997 32.997 31.620 1.377 RESID 117 (V): H 8.095 8.095 8.857 -0.762 RESID 118 (G): N 114.178 114.178 114.248 -0.070 RESID 118 (G): C 172.131 172.131 171.781 0.350 RESID 118 (G): CA 43.859 43.859 45.914 -2.055 RESID 118 (G): H 8.672 8.672 8.551 0.121 RESID 119 (V): N 115.050 115.050 118.734 -3.684 RESID 119 (V): HA 4.710 4.710 4.698 0.012 RESID 119 (V): C 176.094 176.094 174.777 1.317 RESID 119 (V): CA 59.556 59.556 58.857 0.699 RESID 119 (V): CB 33.825 33.825 36.208 -2.383 RESID 119 (V): H 8.878 8.878 8.352 0.526 RESID 120 (R): N 122.088 122.088 124.461 -2.373 RESID 120 (R): HA 4.083 4.083 4.521 -0.438 RESID 120 (R): CA 57.109 57.109 57.020 0.089 RESID 120 (R): CB 30.333 30.333 30.051 0.282 RESID 120 (R): H 8.074 8.074 8.802 -0.728 RESID 122 (E): HA 3.847 3.847 4.103 -0.256 RESID 122 (E): C 177.588 177.588 177.656 -0.068 RESID 122 (E): CA 58.484 58.484 58.406 0.078 RESID 122 (E): CB 29.328 29.328 28.672 0.655 RESID 123 (V): N 117.684 117.684 118.715 -1.031 RESID 123 (V): HA 3.552 3.552 3.907 -0.355 RESID 123 (V): C 176.621 176.621 178.106 -1.485 RESID 123 (V): CA 64.512 64.512 65.266 -0.754 RESID 123 (V): CB 31.373 31.373 31.805 -0.433 RESID 123 (V): H 7.478 7.478 7.608 -0.130 RESID 124 (L): HA 3.541 3.541 4.010 -0.469 RESID 124 (L): CA 56.172 56.172 56.953 -0.780 RESID 124 (L): CB 41.018 41.018 41.810 -0.792 RESID 125 (R): N 115.731 115.731 116.299 -0.568 RESID 125 (R): HA 4.079 4.079 4.325 -0.246 RESID 125 (R): CA 56.395 56.395 55.655 0.740 RESID 125 (R): CB 30.616 30.616 29.567 1.049 RESID 125 (R): H 7.309 7.309 7.916 -0.607 RESID 128 (I): HA 4.259 4.259 4.166 0.093 RESID 128 (I): C 175.364 175.364 175.080 0.284 RESID 128 (I): CA 60.258 60.258 60.000 0.258 RESID 128 (I): CB 39.468 39.468 37.201 2.267 RESID 129 (I): N 124.348 124.348 130.438 -6.090 RESID 129 (I): HA 4.134 4.134 4.215 -0.081 RESID 129 (I): C 175.405 175.405 176.364 -0.959 RESID 129 (I): CA 61.037 61.037 61.066 -0.029 RESID 129 (I): CB 38.665 38.665 37.114 1.552 RESID 129 (I): H 8.144 8.144 8.577 -0.433 RESID 130 (S): N 119.415 119.415 123.997 -4.582 RESID 130 (S): HA 4.556 4.556 4.333 0.223 RESID 130 (S): C 173.783 173.783 174.062 -0.279 RESID 130 (S): CA 57.557 57.557 58.949 -1.392 RESID 130 (S): CB 64.702 64.702 61.680 3.022 RESID 130 (S): H 8.042 8.042 8.288 -0.246 RESID 131 (K): N 122.113 122.113 123.171 -1.058 RESID 131 (K): HA 4.251 4.251 4.248 0.003 RESID 131 (K): CA 57.112 57.112 56.320 0.792 RESID 131 (K): CB 33.030 33.030 32.777 0.253 RESID 131 (K): H 8.188 8.188 7.919 0.269 RESID 132 (G): N 110.137 110.137 107.708 2.429 RESID 132 (G): C 173.028 173.028 173.548 -0.520 RESID 132 (G): CA 45.721 45.721 45.021 0.700 RESID 132 (G): H 8.434 8.434 8.660 -0.226 RESID 133 (E): N 121.480 121.480 119.193 2.287 RESID 133 (E): HA 4.260 4.260 4.581 -0.321 RESID 133 (E): C 175.341 175.341 174.675 0.666 RESID 133 (E): CA 55.948 55.948 55.249 0.699 RESID 133 (E): CB 30.426 30.426 31.843 -1.417 RESID 133 (E): H 7.586 7.586 7.891 -0.305 RESID 134 (L): HA 4.506 4.506 4.951 -0.445 RESID 134 (L): C 175.688 175.688 175.236 0.452 RESID 134 (L): CA 54.483 54.483 53.659 0.824 RESID 134 (L): CB 42.588 42.588 45.682 -3.094 RESID 135 (E): N 122.400 122.400 119.428 2.972 RESID 135 (E): HA 4.086 4.086 4.262 -0.176 RESID 135 (E): C 173.258 173.258 174.668 -1.410 RESID 135 (E): CA 54.246 54.246 54.986 -0.740 RESID 135 (E): CB 33.148 33.148 33.880 -0.732 RESID 135 (E): H 8.459 8.459 8.705 -0.246 RESID 136 (F): N 123.681 123.681 120.616 3.065 RESID 136 (F): HA 4.888 4.888 5.487 -0.599 RESID 136 (F): C 175.369 175.369 176.534 -1.165 RESID 136 (F): CA 55.810 55.810 54.951 0.859 RESID 136 (F): CB 39.621 39.621 39.778 -0.157 RESID 136 (F): H 8.176 8.176 8.350 -0.174 RESID 137 (H): N 124.198 124.198 118.342 5.856 RESID 137 (H): HA 4.656 4.656 4.894 -0.238 RESID 137 (H): C 174.401 174.401 173.716 0.685 RESID 137 (H): CA 54.621 54.621 54.387 0.234 RESID 137 (H): CB 34.658 34.658 33.667 0.991 RESID 137 (H): H 9.385 9.385 9.179 0.206 RESID 138 (E): N 125.695 125.695 122.826 2.869 RESID 138 (E): HA 4.596 4.596 5.127 -0.531 RESID 138 (E): C 176.395 176.395 175.456 0.939 RESID 138 (E): CA 56.986 56.986 54.883 2.103 RESID 138 (E): CB 31.092 31.092 31.832 -0.740 RESID 138 (E): H 8.687 8.687 8.768 -0.081 RESID 139 (V): N 125.638 125.638 126.853 -1.215 RESID 139 (V): HA 4.041 4.041 4.186 -0.145 RESID 139 (V): C 176.776 176.776 175.669 1.107 RESID 139 (V): CA 63.541 63.541 63.535 0.006 RESID 139 (V): CB 31.861 31.861 31.595 0.266 RESID 139 (V): H 9.167 9.167 8.637 0.530 RESID 140 (S): N 127.375 127.375 122.786 4.589 RESID 140 (S): HA 4.505 4.505 4.480 0.025 RESID 140 (S): C 174.469 174.469 174.641 -0.172 RESID 140 (S): CA 59.725 59.725 59.183 0.542 RESID 140 (S): CB 64.262 64.262 63.723 0.539 RESID 140 (S): H 9.574 9.574 9.123 0.451 RESID 141 (S): N 112.596 112.596 113.397 -0.801 RESID 141 (S): HA 4.499 4.499 4.743 -0.244 RESID 141 (S): C 171.496 171.496 172.171 -0.675 RESID 141 (S): CA 58.020 58.020 57.938 0.082 RESID 141 (S): CB 64.809 64.809 65.044 -0.235 RESID 141 (S): H 7.633 7.633 7.595 0.038 RESID 142 (V): N 120.003 120.003 118.059 1.944 RESID 142 (V): HA 5.085 5.085 5.309 -0.224 RESID 142 (V): C 174.988 174.988 174.470 0.518 RESID 142 (V): CA 61.126 61.126 59.690 1.436 RESID 142 (V): CB 35.465 35.465 35.946 -0.481 RESID 142 (V): H 8.332 8.332 8.392 -0.060 RESID 143 (R): N 122.539 122.539 122.175 0.364 RESID 143 (R): HA 4.728 4.728 4.730 -0.002 RESID 143 (R): C 173.524 173.524 174.011 -0.487 RESID 143 (R): CA 54.768 54.768 54.468 0.300 RESID 143 (R): CB 33.835 33.835 33.798 0.037 RESID 143 (R): H 8.437 8.437 8.549 -0.112 RESID 144 (I): N 122.940 122.940 123.428 -0.488 RESID 144 (I): HA 4.741 4.741 4.774 -0.033 RESID 144 (I): C 176.564 176.564 176.284 0.280 RESID 144 (I): CA 60.667 60.667 61.161 -0.494 RESID 144 (I): CB 38.329 38.329 39.088 -0.759 RESID 144 (I): H 8.398 8.398 8.526 -0.128 RESID 145 (I): N 122.362 122.362 123.157 -0.795 RESID 145 (I): HA 4.671 4.671 4.752 -0.081 RESID 145 (I): C 175.094 175.094 174.468 0.626 RESID 145 (I): CA 59.016 59.016 59.243 -0.227 RESID 145 (I): CB 41.387 41.387 42.205 -0.818 RESID 145 (I): H 9.176 9.176 9.069 0.107 RESID 146 (D): N 122.990 122.990 125.315 -2.325 RESID 146 (D): HA 4.560 4.560 5.141 -0.581 RESID 146 (D): C 175.190 175.190 175.629 -0.439 RESID 146 (D): CA 55.437 55.437 54.492 0.945 RESID 146 (D): CB 41.088 41.088 40.698 0.390 RESID 146 (D): H 8.390 8.390 8.647 -0.257 RESID 147 (Y): N 125.108 125.108 124.478 0.630 RESID 147 (Y): HA 4.520 4.520 4.366 0.154 RESID 147 (Y): C 174.060 174.060 176.028 -1.968 RESID 147 (Y): CA 59.911 59.911 59.015 0.896 RESID 147 (Y): CB 42.677 42.677 39.175 3.502 RESID 147 (Y): H 8.396 8.396 8.142 0.254 RESID 148 (N): N 118.814 118.814 116.843 1.971 RESID 148 (N): HA 4.491 4.491 4.380 0.111 RESID 148 (N): C 173.649 173.649 173.304 0.345 RESID 148 (N): CA 53.953 53.953 54.446 -0.493 RESID 148 (N): CB 37.436 37.436 37.510 -0.074 RESID 148 (N): H 8.863 8.863 8.435 0.428 RESID 149 (N): N 116.893 116.893 115.650 1.243 RESID 149 (N): HA 4.122 4.122 4.735 -0.613 RESID 149 (N): C 173.934 173.934 173.502 0.432 RESID 149 (N): CA 51.636 51.636 51.645 -0.009 RESID 149 (N): CB 40.339 40.339 41.038 -0.699 RESID 149 (N): H 7.585 7.585 7.688 -0.103 RESID 150 (W): N 120.709 120.709 120.330 0.379 RESID 150 (W): HA 4.678 4.678 5.133 -0.455 RESID 150 (W): C 177.334 177.334 176.268 1.066 RESID 150 (W): CA 57.233 57.233 57.613 -0.380 RESID 150 (W): CB 31.258 31.258 30.048 1.210 RESID 150 (W): H 9.263 9.263 8.265 0.998 RESID 151 (V): N 123.128 123.128 117.269 5.859 RESID 151 (V): HA 4.979 4.979 5.128 -0.149 RESID 151 (V): C 174.470 174.470 174.424 0.046 RESID 151 (V): CA 59.841 59.841 59.547 0.294 RESID 151 (V): CB 33.993 33.993 34.392 -0.399 RESID 151 (V): H 9.823 9.823 9.251 0.572 RESID 152 (Y): N 116.381 116.381 120.608 -4.227 RESID 152 (Y): HA 5.641 5.641 5.707 -0.066 RESID 152 (Y): C 175.174 175.174 174.205 0.969 RESID 152 (Y): CA 56.937 56.937 54.859 2.078 RESID 152 (Y): CB 46.572 46.572 42.289 4.282 RESID 152 (Y): H 8.845 8.845 9.406 -0.561 RESID 153 (D): N 115.132 115.132 119.913 -4.781 RESID 153 (D): HA 4.942 4.942 5.036 -0.094 RESID 153 (D): CA 53.483 53.483 53.664 -0.181 RESID 153 (D): CB 45.493 45.493 45.763 -0.270 RESID 153 (D): H 9.159 9.159 9.144 0.015 RESID 154 (L): N 125.403 125.403 124.582 0.821 RESID 154 (L): HA 4.769 4.769 4.638 0.131 RESID 154 (L): C 174.350 174.350 175.280 -0.930 RESID 154 (L): CA 53.766 53.766 53.646 0.120 RESID 154 (L): CB 44.007 44.007 43.360 0.647 RESID 154 (L): H 7.726 7.726 8.690 -0.964 RESID 155 (V): N 123.814 123.814 127.201 -3.387 RESID 155 (V): HA 3.325 3.325 4.248 -0.923 RESID 155 (V): C 171.326 171.326 174.688 -3.362 RESID 155 (V): CA 65.594 65.594 62.092 3.502 RESID 155 (V): CB 31.323 31.323 32.376 -1.053 RESID 155 (V): H 7.987 7.987 8.959 -0.972 RESID 156 (I): N 129.817 129.817 127.789 2.028 RESID 156 (I): HA 4.590 4.590 4.564 0.026 RESID 156 (I): CA 56.221 56.221 56.774 -0.553 RESID 156 (I): CB 37.152 37.152 37.505 -0.353 RESID 156 (I): H 8.405 8.405 8.917 -0.512 RESID 157 (P): HA 3.960 3.960 4.109 -0.149 RESID 157 (P): C 177.753 177.753 177.642 0.111 RESID 157 (P): CA 64.867 64.867 64.506 0.361 RESID 157 (P): CB 32.242 32.242 32.011 0.230 RESID 158 (E): N 114.041 114.041 118.623 -4.582 RESID 158 (E): HA 3.798 3.798 4.042 -0.244 RESID 158 (E): C 177.331 177.331 176.853 0.478 RESID 158 (E): CA 60.352 60.352 58.553 1.799 RESID 158 (E): CB 29.790 29.790 29.847 -0.057 RESID 158 (E): H 8.514 8.514 8.689 -0.175 RESID 159 (T): HA 4.293 4.293 4.409 -0.116 RESID 159 (T): CA 61.164 61.164 61.717 -0.553 RESID 159 (T): CB 69.357 69.357 70.474 -1.117 RESID 160 (H): HA 4.558 4.558 4.096 0.462 RESID 160 (H): CA 56.471 56.471 57.952 -1.481 RESID 160 (H): CB 26.949 26.949 27.158 -0.209 RESID 161 (N): N 112.009 112.009 115.219 -3.210 RESID 161 (N): HA 5.495 5.495 5.859 -0.364 RESID 161 (N): C 172.784 172.784 173.503 -0.719 RESID 161 (N): CA 53.627 53.627 52.211 1.417 RESID 161 (N): CB 43.014 43.014 42.431 0.583 RESID 161 (N): H 7.409 7.409 7.606 -0.197 RESID 162 (F): N 117.936 117.936 116.193 1.743 RESID 162 (F): HA 5.669 5.669 5.498 0.171 RESID 162 (F): C 172.062 172.062 173.215 -1.153 RESID 162 (F): CA 55.767 55.767 55.781 -0.014 RESID 162 (F): CB 42.015 42.015 42.554 -0.539 RESID 162 (F): H 9.122 9.122 8.651 0.471 RESID 163 (I): N 118.944 118.944 122.010 -3.066 RESID 163 (I): HA 4.525 4.525 4.631 -0.106 RESID 163 (I): C 175.944 175.944 175.802 0.142 RESID 163 (I): CA 60.419 60.419 59.557 0.862 RESID 163 (I): CB 39.099 39.099 39.350 -0.251 RESID 163 (I): H 8.138 8.138 8.149 -0.011 RESID 164 (A): N 130.875 130.875 129.633 1.242 RESID 164 (A): HA 4.626 4.626 4.852 -0.226 RESID 164 (A): C 176.524 176.524 176.560 -0.036 RESID 164 (A): CA 50.869 50.869 49.481 1.388 RESID 164 (A): CB 18.245 18.245 18.878 -0.633 RESID 164 (A): H 8.855 8.855 8.616 0.239 RESID 165 (P): HA 4.055 4.055 4.219 -0.164 RESID 165 (P): C 175.696 175.696 176.428 -0.732 RESID 165 (P): CA 65.412 65.412 64.812 0.600 RESID 165 (P): CB 31.471 31.471 31.694 -0.223 RESID 166 (N): N 110.242 110.242 113.862 -3.620 RESID 166 (N): HA 4.406 4.406 4.464 -0.058 RESID 166 (N): C 175.829 175.829 176.279 -0.450 RESID 166 (N): CA 51.700 51.700 52.982 -1.282 RESID 166 (N): CB 36.810 36.810 36.782 0.028 RESID 166 (N): H 7.110 7.110 7.952 -0.842 RESID 167 (G): N 107.896 107.896 107.724 0.172 RESID 167 (G): C 174.016 174.016 173.943 0.073 RESID 167 (G): CA 44.914 44.914 45.402 -0.488 RESID 167 (G): H 8.382 8.382 7.981 0.401 RESID 168 (L): N 118.313 118.313 120.781 -2.468 RESID 168 (L): HA 4.056 4.056 4.616 -0.560 RESID 168 (L): C 175.183 175.183 175.695 -0.512 RESID 168 (L): CA 55.870 55.870 53.947 1.923 RESID 168 (L): CB 40.912 40.912 43.662 -2.750 RESID 168 (L): H 7.253 7.253 8.245 -0.992 RESID 169 (V): HA 4.140 4.140 4.469 -0.329 RESID 169 (V): C 175.014 175.014 174.436 0.578 RESID 169 (V): CA 62.028 62.028 60.648 1.381 RESID 169 (V): CB 31.514 31.514 33.276 -1.762 RESID 170 (L): N 130.247 130.247 127.270 2.977 RESID 170 (L): HA 4.730 4.730 4.900 -0.170 RESID 170 (L): CA 53.221 53.221 53.538 -0.317 RESID 170 (L): CB 41.853 41.853 43.835 -1.982 RESID 170 (L): H 8.994 8.994 8.843 0.151 RESID 171 (H): HA 4.565 4.565 4.717 -0.152 RESID 171 (H): CA 55.528 55.528 55.147 0.381 RESID 172 (N): N 125.325 125.325 124.707 0.618 RESID 172 (N): HA 4.714 4.714 4.850 -0.136 RESID 172 (N): CA 55.849 55.849 53.918 1.931 RESID 172 (N): H 7.857 7.857 8.123 -0.266 N HA C CA CB H RESID 3 (A): -4.662 -0.240 0.459 0.565 2.292 -0.309 RESID 4 (R): -5.703 -0.025 -5.044 -0.980 1.842 -0.568 RESID 5 (D): -1.404 -0.093 -0.536 -1.753 -0.856 0.070 RESID 6 (T): 1.810 -0.491 -0.988 1.329 -0.017 0.175 RESID 7 (E): 4.193 -0.427 -0.081 0.723 -0.130 -0.415 RESID 8 (V): -3.542 0.028 -0.161 -1.161 -1.540 0.141 RESID 9 (Y): -5.232 0.103 0.108 -0.006 -0.185 -1.691 RESID 10 (Y): 1.514 0.284 -0.840 0.102 -0.299 -0.485 RESID 11 (E): -1.119 0.207 0.881 -1.388 -0.301 0.821 RESID 12 (N): 3.585 -0.438 4.450 1.692 0.190 -0.317 RESID 13 (D): -6.595 -0.235 ----- -1.734 0.355 -0.135 RESID 14 (T): ----- 0.605 0.300 -2.766 2.244 ----- RESID 15 (V): 2.482 -0.152 0.262 0.585 -1.620 1.052 RESID 16 (P): ----- -0.438 -0.308 -0.525 0.650 ----- RESID 17 (H): -1.536 -0.420 -1.109 -0.455 -2.470 -0.375 RESID 18 (M): -3.863 0.124 0.594 -0.254 -0.079 -0.564 RESID 19 (E): -5.196 -0.009 0.427 -0.599 -1.020 -0.894 RESID 20 (S): 0.962 0.022 0.340 -1.222 0.710 0.010 RESID 21 (I): -5.409 0.393 -0.996 -2.341 0.325 -0.039 RESID 22 (E): 1.842 -0.392 -0.948 -0.307 0.993 -0.902 RESID 23 (E): 3.626 -0.298 -0.040 0.503 -0.538 -0.480 RESID 24 (M): 2.686 -0.425 -0.414 1.876 0.573 0.298 RESID 25 (Y): -1.748 -0.364 -0.653 0.651 1.385 -0.230 RESID 26 (S): -0.799 -0.176 0.425 0.155 0.066 0.253 RESID 27 (K): -0.223 -0.148 0.457 -0.237 -0.258 -0.231 RESID 28 (Y): -0.715 -0.310 0.249 2.434 -0.382 -0.338 RESID 29 (A): 5.503 -0.187 2.423 -0.242 -0.427 0.567 RESID 30 (S): -1.147 -0.256 -1.097 0.306 -0.201 -0.336 RESID 31 (M): -1.817 -0.122 -0.741 -0.134 1.158 -0.973 RESID 32 (N): -0.202 -0.124 0.971 0.444 -0.020 0.362 RESID 33 (G): 2.074 ----- -2.906 -0.388 ----- 0.319 RESID 34 (E): -7.249 -0.008 -0.021 -1.586 2.627 -0.936 RESID 35 (L): -1.094 0.171 -0.225 0.404 0.138 0.183 RESID 36 (P): ----- 0.772 0.891 0.793 -0.696 ----- RESID 37 (F): 6.397 -0.315 -2.684 1.038 1.238 0.306 RESID 38 (D): 6.532 -0.634 -0.915 -0.112 -1.544 0.290 RESID 39 (N): 5.879 -0.104 -0.755 -0.005 -1.922 -1.241 RESID 40 (G): 3.900 ----- 0.944 -0.171 ----- 0.547 RESID 41 (Y): 6.194 -0.139 -1.109 0.116 0.660 0.816 RESID 42 (A): -0.171 0.579 1.258 -0.192 1.315 -0.004 RESID 43 (V): 0.103 -0.214 0.213 -0.200 0.916 0.143 RESID 44 (P): ----- -0.261 -0.700 -0.126 0.192 ----- RESID 45 (L): -5.639 -0.312 -0.676 -0.611 0.387 -0.789 RESID 46 (D): -1.451 -0.013 -0.466 0.093 -0.038 -0.448 RESID 47 (N): -0.340 -0.110 -0.484 0.038 0.059 -0.532 RESID 48 (V): 1.003 -0.551 -0.178 1.092 -0.140 0.116 RESID 49 (F): -1.092 -0.373 -0.258 0.483 0.552 -0.226 RESID 50 (V): -3.644 0.140 0.819 -1.285 -0.928 -0.198 RESID 51 (Y): -6.218 0.065 0.338 0.905 1.721 0.105 RESID 52 (T): -8.540 -0.118 -2.303 -0.765 -0.862 -0.254 RESID 53 (L): 1.408 -0.193 -0.204 -0.085 0.458 -0.065 RESID 54 (D): 1.894 -0.017 -0.395 -0.531 -0.507 0.044 RESID 55 (I): -0.958 -0.448 0.159 3.538 0.915 -0.369 RESID 56 (A): 0.511 -0.107 0.015 0.415 -0.717 0.212 RESID 57 (S): -1.990 -0.132 1.283 -0.181 0.831 -1.204 RESID 58 (G): 2.579 ----- -0.679 0.340 ----- 0.577 RESID 59 (E): -0.548 -0.210 -0.408 1.602 0.299 -0.050 RESID 60 (I): -1.131 0.581 -0.573 -1.405 0.106 -0.332 RESID 61 (K): -3.150 -0.105 -0.140 -0.571 0.220 -0.297 RESID 62 (K): -0.403 -0.233 0.525 0.033 -0.541 -0.184 RESID 63 (T): 1.137 0.048 -1.178 -0.072 -1.163 0.184 RESID 64 (R): -2.290 -0.197 0.728 0.754 0.910 -1.072 RESID 65 (A): -3.736 0.162 0.238 -0.455 0.302 -0.617 RESID 66 (S): -1.629 0.144 0.890 -0.188 0.696 0.294 RESID 67 (Y): 2.284 -0.006 -0.907 0.925 1.182 0.036 RESID 68 (I): 0.083 0.640 -1.491 -1.305 1.436 -0.059 RESID 69 (Y): 2.195 0.490 0.419 -0.973 0.603 0.155 RESID 70 (R): 0.291 -0.241 -1.079 -0.208 -0.446 0.016 RESID 71 (E): -2.566 -0.222 -0.424 0.065 -0.810 -1.046 RESID 72 (K): 4.257 -0.322 0.914 1.792 -1.063 0.178 RESID 73 (V): -2.082 0.061 -0.264 0.121 1.214 -0.354 RESID 74 (E): -1.800 -0.154 1.664 2.078 0.765 -0.559 RESID 75 (K): -1.147 0.075 0.121 0.309 1.335 0.415 RESID 76 (L): -8.281 -0.220 0.268 -1.173 -1.790 -0.625 RESID 77 (I): -1.906 -0.259 0.355 -0.823 -2.290 0.029 RESID 78 (E): -1.905 -0.192 -0.214 -0.207 0.479 0.451 RESID 79 (I): 3.046 -0.250 0.052 0.449 -0.282 0.394 RESID 80 (K): 0.626 -0.483 0.276 0.797 -1.759 -0.126 RESID 81 (L): -0.312 0.200 2.259 0.118 -1.356 -0.618 RESID 82 (S): 3.347 -0.150 -0.920 0.757 -0.240 0.783 RESID 83 (S): -1.308 -0.176 -0.127 -1.156 -0.236 -0.625 RESID 84 (G): -0.482 ----- -0.419 -0.003 ----- 0.081 RESID 85 (Y): -3.660 0.098 -0.670 -1.454 0.097 -1.010 RESID 86 (S): -3.805 -0.074 0.044 0.549 -0.243 0.536 RESID 87 (L): 0.022 -0.108 -2.612 -0.032 -0.900 -0.101 RESID 88 (K): -0.089 0.261 -0.192 0.362 0.861 0.035 RESID 89 (V): -5.911 0.291 0.065 -0.830 1.269 -0.413 RESID 90 (T): -2.786 -0.270 -1.292 0.568 -0.391 0.153 RESID 91 (P): ----- -0.135 -2.156 1.097 0.599 ----- RESID 92 (S): -5.552 0.216 -0.734 -1.261 0.750 -0.492 RESID 93 (H): 3.226 -0.361 0.699 0.852 2.853 0.406 RESID 94 (P): ----- -0.111 0.090 -0.057 0.525 ----- RESID 95 (V): 5.160 -0.145 -0.925 0.962 -1.463 0.738 RESID 96 (L): 2.404 -0.665 -0.777 0.581 -1.812 0.008 RESID 97 (L): 0.703 0.367 1.628 -0.840 -0.413 -0.296 RESID 98 (F): -3.408 -0.355 1.118 0.503 -0.281 -0.165 RESID 99 (R): 3.793 0.171 -0.579 0.588 1.139 0.216 RESID 100 (D): 4.659 0.173 -0.379 -0.741 -1.401 0.276 RESID 101 (G): 1.872 ----- 0.319 -0.694 ----- -1.369 RESID 102 (L): -0.540 -0.115 0.626 0.466 0.203 -0.405 RESID 103 (Q): 0.222 -0.200 -0.961 0.741 0.922 0.170 RESID 104 (W): -1.293 0.126 0.389 -1.189 -0.112 -0.197 RESID 105 (V): 2.556 0.049 -1.182 0.454 2.186 0.533 RESID 106 (P): ----- -0.478 0.116 0.946 -0.016 ----- RESID 107 (A): -0.575 -0.063 -0.674 0.835 1.395 0.082 RESID 108 (A): -5.307 -0.157 -0.385 0.028 0.317 0.525 RESID 109 (E): -1.000 -0.205 0.844 -0.246 -0.309 0.366 RESID 110 (V): 3.483 -0.609 -1.337 0.327 -1.073 0.276 RESID 111 (K): 2.134 0.066 -0.302 0.304 0.758 0.122 RESID 112 (P): ----- -0.459 -0.220 -0.430 -0.318 ----- RESID 113 (G): 0.481 ----- 0.907 0.328 ----- 0.269 RESID 114 (D): -1.023 0.122 -0.898 0.528 0.795 0.152 RESID 115 (V): -2.901 -0.484 0.369 0.937 0.691 0.783 RESID 116 (V): -2.648 -0.069 0.431 0.501 -1.288 -0.173 RESID 117 (V): 1.145 0.096 0.022 -0.167 1.377 -0.762 RESID 118 (G): -0.070 ----- 0.350 -2.055 ----- 0.121 RESID 119 (V): -3.684 0.012 1.317 0.699 -2.383 0.526 RESID 120 (R): -2.373 -0.438 ----- 0.089 0.282 -0.728 RESID 122 (E): ----- -0.256 -0.068 0.078 0.655 ----- RESID 123 (V): -1.031 -0.355 -1.485 -0.754 -0.433 -0.130 RESID 124 (L): ----- -0.469 ----- -0.780 -0.792 ----- RESID 125 (R): -0.568 -0.246 ----- 0.740 1.049 -0.607 RESID 128 (I): ----- 0.093 0.284 0.258 2.267 ----- RESID 129 (I): -6.090 -0.081 -0.959 -0.029 1.552 -0.433 RESID 130 (S): -4.582 0.223 -0.279 -1.392 3.022 -0.246 RESID 131 (K): -1.058 0.003 ----- 0.792 0.253 0.269 RESID 132 (G): 2.429 ----- -0.520 0.700 ----- -0.226 RESID 133 (E): 2.287 -0.321 0.666 0.699 -1.417 -0.305 RESID 134 (L): ----- -0.445 0.452 0.824 -3.094 ----- RESID 135 (E): 2.972 -0.176 -1.410 -0.740 -0.732 -0.246 RESID 136 (F): 3.065 -0.599 -1.165 0.859 -0.157 -0.174 RESID 137 (H): 5.856 -0.238 0.685 0.234 0.991 0.206 RESID 138 (E): 2.869 -0.531 0.939 2.103 -0.740 -0.081 RESID 139 (V): -1.215 -0.145 1.107 0.006 0.266 0.530 RESID 140 (S): 4.589 0.025 -0.172 0.542 0.539 0.451 RESID 141 (S): -0.801 -0.244 -0.675 0.082 -0.235 0.038 RESID 142 (V): 1.944 -0.224 0.518 1.436 -0.481 -0.060 RESID 143 (R): 0.364 -0.002 -0.487 0.300 0.037 -0.112 RESID 144 (I): -0.488 -0.033 0.280 -0.494 -0.759 -0.128 RESID 145 (I): -0.795 -0.081 0.626 -0.227 -0.818 0.107 RESID 146 (D): -2.325 -0.581 -0.439 0.945 0.390 -0.257 RESID 147 (Y): 0.630 0.154 -1.968 0.896 3.502 0.254 RESID 148 (N): 1.971 0.111 0.345 -0.493 -0.074 0.428 RESID 149 (N): 1.243 -0.613 0.432 -0.009 -0.699 -0.103 RESID 150 (W): 0.379 -0.455 1.066 -0.380 1.210 0.998 RESID 151 (V): 5.859 -0.149 0.046 0.294 -0.399 0.572 RESID 152 (Y): -4.227 -0.066 0.969 2.078 4.282 -0.561 RESID 153 (D): -4.781 -0.094 ----- -0.181 -0.270 0.015 RESID 154 (L): 0.821 0.131 -0.930 0.120 0.647 -0.964 RESID 155 (V): -3.387 -0.923 -3.362 3.502 -1.053 -0.972 RESID 156 (I): 2.028 0.026 ----- -0.553 -0.353 -0.512 RESID 157 (P): ----- -0.149 0.111 0.361 0.230 ----- RESID 158 (E): -4.582 -0.244 0.478 1.799 -0.057 -0.175 RESID 159 (T): ----- -0.116 ----- -0.553 -1.117 ----- RESID 160 (H): ----- 0.462 ----- -1.481 -0.209 ----- RESID 161 (N): -3.210 -0.364 -0.719 1.417 0.583 -0.197 RESID 162 (F): 1.743 0.171 -1.153 -0.014 -0.539 0.471 RESID 163 (I): -3.066 -0.106 0.142 0.862 -0.251 -0.011 RESID 164 (A): 1.242 -0.226 -0.036 1.388 -0.633 0.239 RESID 165 (P): ----- -0.164 -0.732 0.600 -0.223 ----- RESID 166 (N): -3.620 -0.058 -0.450 -1.282 0.028 -0.842 RESID 167 (G): 0.172 ----- 0.073 -0.488 ----- 0.401 RESID 168 (L): -2.468 -0.560 -0.512 1.923 -2.750 -0.992 RESID 169 (V): ----- -0.329 0.578 1.381 -1.762 ----- RESID 170 (L): 2.977 -0.170 ----- -0.317 -1.982 0.151 RESID 171 (H): ----- -0.152 ----- 0.381 ----- ----- RESID 172 (N): 0.618 -0.136 ----- 1.931 ----- -0.266 DATA CS_STAT_INFO N RMS: 3.195 ppm Count: 150 Average Difference: 0.382 +/- 3.182 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 177 Average Difference: 0.107 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 156 Average Difference: 0.150 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 168 Average Difference: -0.127 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 157 Average Difference: -0.054 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 150 Average Difference: 0.096 +/- 0.500 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.092 -0.289 RESID 2 (F): HA 5.594 5.594 5.151 0.443 RESID 2 (F): C 176.334 176.334 174.723 1.611 RESID 2 (F): CA 54.534 54.534 55.760 -1.226 RESID 2 (F): CB 42.569 42.569 42.977 -0.408 RESID 2 (F): H 9.028 9.028 8.542 0.486 RESID 3 (A): N 117.936 117.936 122.709 -4.773 RESID 3 (A): HA 4.203 4.203 4.512 -0.309 RESID 3 (A): C 179.467 179.467 179.152 0.315 RESID 3 (A): CA 53.158 53.158 52.961 0.197 RESID 3 (A): CB 21.790 21.790 19.534 2.256 RESID 3 (A): H 8.153 8.153 8.593 -0.440 RESID 4 (R): N 117.304 117.304 123.409 -6.105 RESID 4 (R): HA 4.126 4.126 4.203 -0.077 RESID 4 (R): C 172.291 172.291 177.595 -5.304 RESID 4 (R): CA 58.125 58.125 59.123 -0.998 RESID 4 (R): CB 31.551 31.551 29.773 1.778 RESID 4 (R): H 8.087 8.087 8.833 -0.746 RESID 5 (D): N 114.648 114.648 118.061 -3.413 RESID 5 (D): HA 4.624 4.624 4.718 -0.094 RESID 5 (D): C 176.340 176.340 176.381 -0.041 RESID 5 (D): CA 52.670 52.670 55.107 -2.437 RESID 5 (D): CB 39.353 39.353 41.204 -1.851 RESID 5 (D): H 8.575 8.575 8.475 0.100 RESID 6 (T): N 119.375 119.375 117.724 1.651 RESID 6 (T): HA 3.892 3.892 4.294 -0.402 RESID 6 (T): C 173.480 173.480 174.113 -0.633 RESID 6 (T): CA 64.915 64.915 64.685 0.230 RESID 6 (T): CB 69.832 69.832 69.303 0.529 RESID 6 (T): H 7.839 7.839 7.653 0.186 RESID 7 (E): N 129.415 129.415 126.000 3.415 RESID 7 (E): HA 4.365 4.365 4.658 -0.293 RESID 7 (E): C 175.101 175.101 175.066 0.035 RESID 7 (E): CA 56.940 56.940 56.610 0.330 RESID 7 (E): CB 30.968 30.968 30.744 0.225 RESID 7 (E): H 8.486 8.486 8.838 -0.352 RESID 8 (V): N 115.414 115.414 120.043 -4.629 RESID 8 (V): HA 4.591 4.591 4.593 -0.002 RESID 8 (V): C 173.395 173.395 173.331 0.064 RESID 8 (V): CA 60.165 60.165 60.570 -0.405 RESID 8 (V): CB 35.368 35.368 36.052 -0.684 RESID 8 (V): H 8.822 8.822 8.806 0.016 RESID 9 (Y): N 120.860 120.860 125.708 -4.848 RESID 9 (Y): HA 5.606 5.606 5.516 0.090 RESID 9 (Y): C 174.443 174.443 174.195 0.248 RESID 9 (Y): CA 56.104 56.104 56.323 -0.219 RESID 9 (Y): CB 41.601 41.601 41.770 -0.169 RESID 9 (Y): H 7.022 7.022 8.739 -1.717 RESID 10 (Y): N 123.826 123.826 122.468 1.358 RESID 10 (Y): HA 5.107 5.107 4.963 0.144 RESID 10 (Y): C 171.645 171.645 172.439 -0.794 RESID 10 (Y): CA 55.883 55.883 55.976 -0.093 RESID 10 (Y): CB 39.757 39.757 40.720 -0.963 RESID 10 (Y): H 8.238 8.238 8.317 -0.079 RESID 11 (E): N 117.049 117.049 118.662 -1.613 RESID 11 (E): HA 5.202 5.202 5.093 0.109 RESID 11 (E): C 175.621 175.621 174.981 0.640 RESID 11 (E): CA 53.583 53.583 54.750 -1.167 RESID 11 (E): CB 33.741 33.741 34.178 -0.437 RESID 11 (E): H 9.475 9.475 9.019 0.456 RESID 12 (N): N 124.309 124.309 120.920 3.389 RESID 12 (N): HA 5.083 5.083 5.402 -0.319 RESID 12 (N): C 178.865 178.865 174.504 4.361 RESID 12 (N): CA 54.681 54.681 53.546 1.135 RESID 12 (N): CB 42.562 42.562 42.325 0.237 RESID 12 (N): H 8.557 8.557 8.711 -0.154 RESID 13 (D): N 118.202 118.202 126.371 -8.169 RESID 13 (D): HA 4.196 4.196 4.439 -0.243 RESID 13 (D): CA 53.719 53.719 55.604 -1.885 RESID 13 (D): CB 40.520 40.520 40.275 0.245 RESID 13 (D): H 9.156 9.156 9.436 -0.280 RESID 14 (T): HA 4.447 4.447 3.889 0.558 RESID 14 (T): C 173.920 173.920 173.937 -0.017 RESID 14 (T): CA 61.183 61.183 63.913 -2.731 RESID 14 (T): CB 70.379 70.379 68.069 2.310 RESID 15 (V): N 123.244 123.244 120.842 2.402 RESID 15 (V): HA 4.418 4.418 4.638 -0.220 RESID 15 (V): C 173.932 173.932 173.249 0.683 RESID 15 (V): CA 59.552 59.552 58.581 0.971 RESID 15 (V): CB 33.700 33.700 34.815 -1.115 RESID 15 (V): H 8.813 8.813 7.518 1.296 RESID 16 (P): HA 4.415 4.415 4.906 -0.491 RESID 16 (P): C 175.734 175.734 175.681 0.053 RESID 16 (P): CA 62.178 62.178 61.780 0.398 RESID 16 (P): CB 33.102 33.102 32.737 0.365 RESID 17 (H): N 118.014 118.014 119.532 -1.518 RESID 17 (H): HA 4.254 4.254 4.695 -0.441 RESID 17 (H): C 172.199 172.199 173.321 -1.122 RESID 17 (H): CA 54.860 54.860 55.120 -0.260 RESID 17 (H): CB 31.029 31.029 33.857 -2.828 RESID 17 (H): H 8.403 8.403 8.532 -0.129 RESID 18 (M): N 120.500 120.500 123.908 -3.408 RESID 18 (M): HA 5.456 5.456 5.228 0.228 RESID 18 (M): C 174.777 174.777 174.230 0.547 RESID 18 (M): CA 55.153 55.153 55.339 -0.186 RESID 18 (M): CB 34.844 34.844 34.619 0.225 RESID 18 (M): H 8.018 8.018 8.623 -0.605 RESID 19 (E): N 119.849 119.849 123.874 -4.025 RESID 19 (E): HA 4.818 4.818 4.853 -0.035 RESID 19 (E): C 174.613 174.613 174.054 0.559 RESID 19 (E): CA 54.070 54.070 54.752 -0.682 RESID 19 (E): CB 31.905 31.905 32.849 -0.943 RESID 19 (E): H 8.171 8.171 9.130 -0.959 RESID 20 (S): N 115.550 115.550 114.650 0.900 RESID 20 (S): HA 4.633 4.633 4.831 -0.198 RESID 20 (S): C 176.247 176.247 176.145 0.102 RESID 20 (S): CA 58.311 58.311 58.176 0.135 RESID 20 (S): CB 64.446 64.446 64.600 -0.155 RESID 20 (S): H 8.758 8.758 8.534 0.224 RESID 21 (I): N 121.052 121.052 126.302 -5.250 RESID 21 (I): HA 4.077 4.077 3.610 0.467 RESID 21 (I): C 175.552 175.552 176.409 -0.857 RESID 21 (I): CA 60.815 60.815 63.637 -2.822 RESID 21 (I): CB 38.198 38.198 37.946 0.252 RESID 21 (I): H 8.835 8.835 8.911 -0.076 RESID 22 (E): N 120.365 120.365 118.818 1.547 RESID 22 (E): HA 3.592 3.592 3.994 -0.402 RESID 22 (E): C 178.128 178.128 179.059 -0.931 RESID 22 (E): CA 59.058 59.058 59.368 -0.310 RESID 22 (E): CB 29.760 29.760 28.400 1.360 RESID 22 (E): H 7.234 7.234 8.217 -0.983 RESID 23 (E): N 123.307 123.307 119.942 3.365 RESID 23 (E): HA 3.969 3.969 4.166 -0.197 RESID 23 (E): C 178.824 178.824 178.974 -0.150 RESID 23 (E): CA 59.207 59.207 58.706 0.501 RESID 23 (E): CB 29.233 29.233 29.733 -0.500 RESID 23 (E): H 7.569 7.569 7.879 -0.310 RESID 24 (M): N 122.370 122.370 119.063 3.307 RESID 24 (M): HA 3.897 3.897 4.202 -0.305 RESID 24 (M): C 177.832 177.832 178.054 -0.222 RESID 24 (M): CA 60.181 60.181 58.901 1.280 RESID 24 (M): CB 32.355 32.355 32.458 -0.103 RESID 24 (M): H 8.068 8.068 7.547 0.521 RESID 25 (Y): N 118.892 118.892 120.887 -1.995 RESID 25 (Y): HA 3.698 3.698 4.036 -0.338 RESID 25 (Y): C 176.770 176.770 177.498 -0.728 RESID 25 (Y): CA 62.577 62.577 61.950 0.627 RESID 25 (Y): CB 39.512 39.512 38.115 1.397 RESID 25 (Y): H 8.677 8.677 8.814 -0.137 RESID 26 (S): N 112.843 112.843 113.265 -0.422 RESID 26 (S): HA 4.006 4.006 4.191 -0.185 RESID 26 (S): C 177.237 177.237 176.636 0.601 RESID 26 (S): CA 61.683 61.683 61.292 0.391 RESID 26 (S): CB 62.995 62.995 62.887 0.108 RESID 26 (S): H 8.145 8.145 7.867 0.278 RESID 27 (K): N 121.857 121.857 122.638 -0.781 RESID 27 (K): HA 3.806 3.806 3.921 -0.115 RESID 27 (K): C 179.315 179.315 178.759 0.556 RESID 27 (K): CA 59.341 59.341 59.476 -0.135 RESID 27 (K): CB 32.216 32.216 32.300 -0.084 RESID 27 (K): H 7.801 7.801 7.719 0.082 RESID 28 (Y): N 117.347 117.347 118.140 -0.793 RESID 28 (Y): HA 3.974 3.974 4.243 -0.269 RESID 28 (Y): C 178.072 178.072 177.897 0.175 RESID 28 (Y): CA 63.495 63.495 61.058 2.437 RESID 28 (Y): CB 37.825 37.825 38.153 -0.328 RESID 28 (Y): H 7.996 7.996 8.303 -0.307 RESID 29 (A): N 126.231 126.231 121.337 4.894 RESID 29 (A): HA 3.791 3.791 3.998 -0.207 RESID 29 (A): C 181.180 181.180 179.385 1.795 RESID 29 (A): CA 55.167 55.167 55.169 -0.002 RESID 29 (A): CB 17.622 17.622 17.849 -0.227 RESID 29 (A): H 9.434 9.434 8.705 0.729 RESID 30 (S): N 111.894 111.894 112.593 -0.699 RESID 30 (S): HA 4.062 4.062 4.244 -0.182 RESID 30 (S): C 174.893 174.893 176.181 -1.288 RESID 30 (S): CA 61.078 61.078 60.561 0.517 RESID 30 (S): CB 62.944 62.944 63.149 -0.205 RESID 30 (S): H 7.204 7.204 7.635 -0.431 RESID 31 (M): N 118.043 118.043 119.308 -1.265 RESID 31 (M): HA 4.210 4.210 4.323 -0.113 RESID 31 (M): C 176.955 176.955 177.659 -0.704 RESID 31 (M): CA 58.001 58.001 58.086 -0.085 RESID 31 (M): CB 35.017 35.017 33.889 1.128 RESID 31 (M): H 6.932 6.932 7.761 -0.829 RESID 32 (N): N 115.159 115.159 115.330 -0.171 RESID 32 (N): HA 4.787 4.787 4.881 -0.094 RESID 32 (N): C 176.257 176.257 175.376 0.881 RESID 32 (N): CA 53.266 53.266 52.796 0.470 RESID 32 (N): CB 39.912 39.912 39.849 0.063 RESID 32 (N): H 8.651 8.651 8.256 0.395 RESID 33 (G): N 110.477 110.477 108.446 2.031 RESID 33 (G): C 169.958 169.958 172.755 -2.797 RESID 33 (G): CA 44.388 44.388 44.768 -0.380 RESID 33 (G): H 7.592 7.592 7.357 0.235 RESID 34 (E): N 113.563 113.563 120.158 -6.595 RESID 34 (E): HA 5.028 5.028 5.128 -0.101 RESID 34 (E): C 175.936 175.936 175.993 -0.057 RESID 34 (E): CA 54.112 54.112 55.487 -1.375 RESID 34 (E): CB 34.125 34.125 32.119 2.006 RESID 34 (E): H 7.595 7.595 8.460 -0.865 RESID 35 (L): N 125.347 125.347 125.197 0.150 RESID 35 (L): HA 5.102 5.102 4.948 0.154 RESID 35 (L): C 174.253 174.253 174.457 -0.204 RESID 35 (L): CA 52.102 52.102 51.850 0.252 RESID 35 (L): CB 43.977 43.977 44.456 -0.479 RESID 35 (L): H 9.367 9.367 9.230 0.137 RESID 36 (P): HA 4.371 4.371 4.113 0.258 RESID 36 (P): C 176.558 176.558 175.592 0.966 RESID 36 (P): CA 63.039 63.039 62.378 0.661 RESID 36 (P): CB 31.452 31.452 32.208 -0.756 RESID 37 (F): N 126.409 126.409 122.452 3.957 RESID 37 (F): HA 4.288 4.288 4.739 -0.451 RESID 37 (F): C 173.457 173.457 176.300 -2.843 RESID 37 (F): CA 57.970 57.970 56.782 1.188 RESID 37 (F): CB 43.043 43.043 42.691 0.352 RESID 37 (F): H 8.238 8.238 8.437 -0.199 RESID 38 (D): N 127.811 127.811 123.309 4.502 RESID 38 (D): HA 3.798 3.798 4.242 -0.444 RESID 38 (D): C 175.643 175.643 176.714 -1.071 RESID 38 (D): CA 56.400 56.400 56.690 -0.289 RESID 38 (D): CB 39.306 39.306 40.587 -1.281 RESID 38 (D): H 8.458 8.458 8.009 0.449 RESID 39 (N): N 121.911 121.911 114.647 7.264 RESID 39 (N): HA 4.937 4.937 4.968 -0.031 RESID 39 (N): C 174.420 174.420 175.111 -0.691 RESID 39 (N): CA 53.242 53.242 53.483 -0.241 RESID 39 (N): CB 39.184 39.184 39.948 -0.764 RESID 39 (N): H 7.967 7.967 8.994 -1.027 RESID 40 (G): N 110.954 110.954 105.513 5.441 RESID 40 (G): C 172.869 172.869 172.133 0.736 RESID 40 (G): CA 45.774 45.774 45.922 -0.148 RESID 40 (G): H 8.536 8.536 7.523 1.013 RESID 41 (Y): N 126.116 126.116 119.930 6.186 RESID 41 (Y): HA 5.242 5.242 5.503 -0.261 RESID 41 (Y): C 172.543 172.543 173.565 -1.022 RESID 41 (Y): CA 57.343 57.343 57.273 0.070 RESID 41 (Y): CB 44.523 44.523 43.972 0.550 RESID 41 (Y): H 8.745 8.745 8.520 0.225 RESID 42 (A): N 120.696 120.696 121.701 -1.005 RESID 42 (A): HA 5.957 5.957 5.521 0.436 RESID 42 (A): C 176.157 176.157 174.902 1.255 RESID 42 (A): CA 50.071 50.071 50.098 -0.027 RESID 42 (A): CB 24.628 24.628 23.237 1.391 RESID 42 (A): H 9.509 9.509 9.415 0.094 RESID 43 (V): N 120.797 120.797 121.114 -0.317 RESID 43 (V): HA 4.808 4.808 4.997 -0.189 RESID 43 (V): C 174.184 174.184 174.035 0.149 RESID 43 (V): CA 57.765 57.765 58.476 -0.711 RESID 43 (V): CB 35.832 35.832 35.374 0.458 RESID 43 (V): H 9.009 9.009 8.918 0.091 RESID 44 (P): HA 4.293 4.293 4.632 -0.339 RESID 44 (P): C 175.112 175.112 175.858 -0.746 RESID 44 (P): CA 62.372 62.372 62.377 -0.005 RESID 44 (P): CB 32.388 32.388 32.351 0.037 RESID 45 (L): N 117.422 117.422 124.018 -6.596 RESID 45 (L): HA 4.105 4.105 4.500 -0.395 RESID 45 (L): C 175.115 175.115 176.024 -0.909 RESID 45 (L): CA 53.075 53.075 53.849 -0.774 RESID 45 (L): CB 44.323 44.323 43.843 0.480 RESID 45 (L): H 7.239 7.239 8.711 -1.472 RESID 46 (D): N 120.030 120.030 120.361 -0.331 RESID 46 (D): HA 4.648 4.648 4.645 0.003 RESID 46 (D): C 175.048 175.048 175.643 -0.595 RESID 46 (D): CA 53.397 53.397 53.493 -0.096 RESID 46 (D): CB 43.053 43.053 43.085 -0.032 RESID 46 (D): H 7.998 7.998 8.366 -0.368 RESID 47 (N): N 120.126 120.126 119.223 0.903 RESID 47 (N): HA 4.027 4.027 3.868 0.159 RESID 47 (N): C 172.880 172.880 173.392 -0.512 RESID 47 (N): CA 54.059 54.059 54.121 -0.062 RESID 47 (N): CB 38.245 38.245 38.225 0.020 RESID 47 (N): H 8.182 8.182 8.643 -0.461 RESID 48 (V): N 118.757 118.757 117.815 0.942 RESID 48 (V): HA 4.513 4.513 4.576 -0.063 RESID 48 (V): C 174.644 174.644 174.595 0.049 RESID 48 (V): CA 62.134 62.134 61.638 0.496 RESID 48 (V): CB 32.769 32.769 31.933 0.836 RESID 48 (V): H 7.875 7.875 7.542 0.333 RESID 49 (F): N 125.701 125.701 127.389 -1.688 RESID 49 (F): HA 5.141 5.141 5.575 -0.434 RESID 49 (F): C 174.588 174.588 175.135 -0.547 RESID 49 (F): CA 56.307 56.307 56.088 0.219 RESID 49 (F): CB 42.885 42.885 42.909 -0.024 RESID 49 (F): H 9.091 9.091 9.259 -0.168 RESID 50 (V): N 111.497 111.497 114.480 -2.983 RESID 50 (V): HA 4.792 4.792 4.835 -0.043 RESID 50 (V): C 175.105 175.105 174.030 1.075 RESID 50 (V): CA 58.748 58.748 60.035 -1.287 RESID 50 (V): CB 34.786 34.786 35.937 -1.151 RESID 50 (V): H 8.945 8.945 9.208 -0.263 RESID 51 (Y): N 118.900 118.900 124.734 -5.834 RESID 51 (Y): HA 5.153 5.153 5.123 0.030 RESID 51 (Y): C 174.963 174.963 174.219 0.744 RESID 51 (Y): CA 58.434 58.434 57.371 1.063 RESID 51 (Y): CB 40.458 40.458 38.949 1.509 RESID 51 (Y): H 9.307 9.307 9.100 0.207 RESID 52 (T): N 115.444 115.444 121.426 -5.982 RESID 52 (T): HA 4.646 4.646 4.536 0.110 RESID 52 (T): C 170.084 170.084 172.403 -2.319 RESID 52 (T): CA 59.514 59.514 59.263 0.251 RESID 52 (T): CB 70.842 70.842 71.341 -0.499 RESID 52 (T): H 9.094 9.094 9.297 -0.203 RESID 53 (L): N 128.005 128.005 125.984 2.021 RESID 53 (L): HA 4.849 4.849 5.147 -0.298 RESID 53 (L): C 175.438 175.438 175.731 -0.293 RESID 53 (L): CA 53.344 53.344 53.752 -0.408 RESID 53 (L): CB 45.361 45.361 44.862 0.499 RESID 53 (L): H 8.769 8.769 8.501 0.268 RESID 54 (D): N 127.245 127.245 126.139 1.106 RESID 54 (D): HA 4.803 4.803 4.788 0.015 RESID 54 (D): C 176.380 176.380 176.679 -0.299 RESID 54 (D): CA 52.635 52.635 53.307 -0.672 RESID 54 (D): CB 41.425 41.425 42.085 -0.660 RESID 54 (D): H 8.862 8.862 8.945 -0.083 RESID 55 (I): N 123.723 123.723 124.920 -1.197 RESID 55 (I): HA 3.550 3.550 4.046 -0.496 RESID 55 (I): C 176.745 176.745 176.482 0.263 RESID 55 (I): CA 64.418 64.418 60.928 3.490 RESID 55 (I): CB 37.910 37.910 37.248 0.661 RESID 55 (I): H 8.411 8.411 8.844 -0.433 RESID 56 (A): N 122.180 122.180 121.358 0.822 RESID 56 (A): HA 4.197 4.197 4.310 -0.113 RESID 56 (A): C 178.897 178.897 178.968 -0.071 RESID 56 (A): CA 54.531 54.531 53.990 0.541 RESID 56 (A): CB 18.680 18.680 19.426 -0.746 RESID 56 (A): H 8.176 8.176 7.842 0.334 RESID 57 (S): N 109.857 109.857 111.533 -1.676 RESID 57 (S): HA 4.494 4.494 4.601 -0.107 RESID 57 (S): C 176.008 176.008 174.688 1.320 RESID 57 (S): CA 58.195 58.195 57.889 0.306 RESID 57 (S): CB 65.489 65.489 64.794 0.695 RESID 57 (S): H 7.524 7.524 8.334 -0.810 RESID 58 (G): N 113.073 113.073 110.926 2.147 RESID 58 (G): C 173.226 173.226 174.376 -1.150 RESID 58 (G): CA 45.959 45.959 45.728 0.231 RESID 58 (G): H 8.529 8.529 8.071 0.458 RESID 59 (E): N 119.049 119.049 119.715 -0.666 RESID 59 (E): HA 4.358 4.358 4.638 -0.280 RESID 59 (E): C 175.149 175.149 175.628 -0.479 RESID 59 (E): CA 56.564 56.564 54.711 1.853 RESID 59 (E): CB 32.141 32.141 31.434 0.707 RESID 59 (E): H 7.716 7.716 7.747 -0.031 RESID 60 (I): N 123.022 123.022 124.491 -1.469 RESID 60 (I): HA 5.020 5.020 4.742 0.278 RESID 60 (I): C 175.430 175.430 176.159 -0.729 RESID 60 (I): CA 59.819 59.819 61.119 -1.300 RESID 60 (I): CB 38.821 38.821 38.515 0.306 RESID 60 (I): H 8.270 8.270 8.609 -0.339 RESID 61 (K): N 123.337 123.337 126.378 -3.041 RESID 61 (K): HA 4.784 4.784 4.858 -0.074 RESID 61 (K): C 173.959 173.959 174.138 -0.179 RESID 61 (K): CA 54.059 54.059 54.566 -0.507 RESID 61 (K): CB 35.950 35.950 35.640 0.310 RESID 61 (K): H 8.608 8.608 9.162 -0.554 RESID 62 (K): N 120.975 120.975 122.341 -1.366 RESID 62 (K): HA 5.009 5.009 4.882 0.127 RESID 62 (K): C 176.663 176.663 176.424 0.239 RESID 62 (K): CA 55.296 55.296 56.217 -0.921 RESID 62 (K): CB 34.274 34.274 33.795 0.479 RESID 62 (K): H 8.377 8.377 8.608 -0.231 RESID 63 (T): N 119.210 119.210 118.332 0.878 RESID 63 (T): HA 4.789 4.789 4.860 -0.071 RESID 63 (T): C 171.618 171.618 172.296 -0.678 RESID 63 (T): CA 60.560 60.560 60.149 0.411 RESID 63 (T): CB 70.354 70.354 70.638 -0.284 RESID 63 (T): H 9.161 9.161 9.145 0.016 RESID 64 (R): N 123.382 123.382 122.916 0.466 RESID 64 (R): HA 4.334 4.334 5.020 -0.686 RESID 64 (R): C 176.315 176.315 174.915 1.400 RESID 64 (R): CA 56.264 56.264 54.911 1.353 RESID 64 (R): CB 31.797 31.797 32.112 -0.315 RESID 64 (R): H 7.681 7.681 8.448 -0.767 RESID 65 (A): N 123.625 123.625 125.401 -1.776 RESID 65 (A): HA 4.729 4.729 4.653 0.076 RESID 65 (A): C 176.171 176.171 175.931 0.240 RESID 65 (A): CA 50.258 50.258 50.483 -0.225 RESID 65 (A): CB 20.725 20.725 20.064 0.661 RESID 65 (A): H 7.712 7.712 8.385 -0.673 RESID 66 (S): N 114.972 114.972 118.088 -3.116 RESID 66 (S): HA 4.431 4.431 4.365 0.066 RESID 66 (S): C 174.716 174.716 173.871 0.845 RESID 66 (S): CA 59.415 59.415 59.581 -0.166 RESID 66 (S): CB 64.509 64.509 63.999 0.510 RESID 66 (S): H 8.722 8.722 8.560 0.162 RESID 67 (Y): N 114.592 114.592 112.526 2.066 RESID 67 (Y): HA 5.009 5.009 5.233 -0.224 RESID 67 (Y): C 172.925 172.925 173.891 -0.966 RESID 67 (Y): CA 56.689 56.689 55.584 1.105 RESID 67 (Y): CB 41.056 41.056 40.113 0.943 RESID 67 (Y): H 6.904 6.904 6.968 -0.064 RESID 68 (I): N 118.500 118.500 118.891 -0.391 RESID 68 (I): HA 5.028 5.028 4.523 0.505 RESID 68 (I): C 173.774 173.774 175.136 -1.362 RESID 68 (I): CA 59.757 59.757 60.972 -1.215 RESID 68 (I): CB 40.456 40.456 38.930 1.526 RESID 68 (I): H 8.740 8.740 8.768 -0.028 RESID 69 (Y): N 128.743 128.743 127.222 1.521 RESID 69 (Y): HA 5.947 5.947 5.615 0.332 RESID 69 (Y): C 173.785 173.785 173.505 0.280 RESID 69 (Y): CA 55.555 55.555 56.498 -0.943 RESID 69 (Y): CB 43.769 43.769 43.109 0.660 RESID 69 (Y): H 9.214 9.214 9.303 -0.089 RESID 70 (R): N 122.730 122.730 123.355 -0.625 RESID 70 (R): HA 5.215 5.215 5.424 -0.209 RESID 70 (R): C 172.672 172.672 173.586 -0.914 RESID 70 (R): CA 53.893 53.893 54.223 -0.330 RESID 70 (R): CB 34.568 34.568 35.046 -0.478 RESID 70 (R): H 8.670 8.670 8.620 0.050 RESID 71 (E): N 115.712 115.712 118.242 -2.530 RESID 71 (E): HA 4.787 4.787 4.996 -0.209 RESID 71 (E): C 173.914 173.914 174.255 -0.341 RESID 71 (E): CA 54.946 54.946 55.305 -0.359 RESID 71 (E): CB 33.208 33.208 33.597 -0.389 RESID 71 (E): H 8.130 8.130 9.090 -0.960 RESID 72 (K): N 125.480 125.480 120.968 4.512 RESID 72 (K): HA 4.271 4.271 4.395 -0.124 RESID 72 (K): C 176.524 176.524 176.002 0.522 RESID 72 (K): CA 56.247 56.247 55.201 1.046 RESID 72 (K): CB 32.695 32.695 33.609 -0.914 RESID 72 (K): H 8.631 8.631 8.543 0.088 RESID 73 (V): N 118.481 118.481 118.806 -0.325 RESID 73 (V): HA 4.605 4.605 4.675 -0.070 RESID 73 (V): C 174.990 174.990 175.017 -0.027 RESID 73 (V): CA 59.921 59.921 59.846 0.075 RESID 73 (V): CB 36.292 36.292 35.994 0.298 RESID 73 (V): H 8.097 8.097 8.024 0.073 RESID 74 (E): N 120.820 120.820 121.084 -0.264 RESID 74 (E): HA 4.208 4.208 4.377 -0.169 RESID 74 (E): C 177.494 177.494 175.974 1.520 RESID 74 (E): CA 59.862 59.862 57.246 2.616 RESID 74 (E): CB 31.060 31.060 30.242 0.818 RESID 74 (E): H 8.321 8.321 8.827 -0.506 RESID 75 (K): N 117.911 117.911 119.080 -1.169 RESID 75 (K): HA 5.233 5.233 5.212 0.021 RESID 75 (K): C 175.100 175.100 175.381 -0.281 RESID 75 (K): CA 55.133 55.133 54.363 0.770 RESID 75 (K): CB 36.248 36.248 34.535 1.713 RESID 75 (K): H 7.897 7.897 7.586 0.311 RESID 76 (L): N 116.247 116.247 123.530 -7.283 RESID 76 (L): HA 4.502 4.502 4.669 -0.167 RESID 76 (L): C 174.565 174.565 174.328 0.237 RESID 76 (L): CA 52.510 52.510 53.870 -1.360 RESID 76 (L): CB 45.587 45.587 47.224 -1.637 RESID 76 (L): H 8.211 8.211 8.855 -0.644 RESID 77 (I): N 119.377 119.377 121.339 -1.962 RESID 77 (I): HA 4.515 4.515 4.742 -0.227 RESID 77 (I): C 174.611 174.611 174.292 0.319 RESID 77 (I): CA 59.306 59.306 60.177 -0.871 RESID 77 (I): CB 37.990 37.990 39.890 -1.900 RESID 77 (I): H 9.119 9.119 9.052 0.067 RESID 78 (E): N 126.373 126.373 128.372 -1.999 RESID 78 (E): HA 4.984 4.984 5.139 -0.155 RESID 78 (E): C 175.253 175.253 175.307 -0.054 RESID 78 (E): CA 54.562 54.562 54.665 -0.103 RESID 78 (E): CB 32.412 32.412 31.878 0.534 RESID 78 (E): H 9.290 9.290 8.767 0.523 RESID 79 (I): N 131.308 131.308 128.380 2.928 RESID 79 (I): HA 4.494 4.494 4.692 -0.198 RESID 79 (I): C 174.702 174.702 174.567 0.135 RESID 79 (I): CA 60.736 60.736 60.372 0.364 RESID 79 (I): CB 39.745 39.745 40.010 -0.265 RESID 79 (I): H 9.425 9.425 8.879 0.546 RESID 80 (K): N 127.244 127.244 126.317 0.927 RESID 80 (K): HA 4.706 4.706 5.257 -0.551 RESID 80 (K): C 175.915 175.915 175.749 0.166 RESID 80 (K): CA 55.745 55.745 54.641 1.104 RESID 80 (K): CB 33.514 33.514 35.536 -2.022 RESID 80 (K): H 8.694 8.694 8.893 -0.199 RESID 81 (L): N 122.828 122.828 123.310 -0.482 RESID 81 (L): HA 5.339 5.339 5.064 0.275 RESID 81 (L): C 180.194 180.194 177.948 2.246 RESID 81 (L): CA 53.341 53.341 53.460 -0.119 RESID 81 (L): CB 43.783 43.783 44.662 -0.879 RESID 81 (L): H 8.525 8.525 9.233 -0.708 RESID 82 (S): N 120.136 120.136 117.130 3.006 RESID 82 (S): HA 4.136 4.136 4.334 -0.198 RESID 82 (S): C 174.725 174.725 175.436 -0.711 RESID 82 (S): CA 61.236 61.236 60.455 0.781 RESID 82 (S): CB 62.671 62.671 62.770 -0.099 RESID 82 (S): H 9.685 9.685 8.993 0.692 RESID 83 (S): N 113.367 113.367 114.667 -1.300 RESID 83 (S): HA 4.285 4.285 4.518 -0.233 RESID 83 (S): C 175.532 175.532 175.626 -0.094 RESID 83 (S): CA 57.503 57.503 58.669 -1.166 RESID 83 (S): CB 63.300 63.300 63.694 -0.394 RESID 83 (S): H 7.569 7.569 8.151 -0.582 RESID 84 (G): N 109.143 109.143 110.213 -1.070 RESID 84 (G): C 173.852 173.852 173.524 0.328 RESID 84 (G): CA 44.914 44.914 45.123 -0.209 RESID 84 (G): H 8.071 8.071 8.148 -0.077 RESID 85 (Y): N 119.419 119.419 122.724 -3.305 RESID 85 (Y): HA 4.666 4.666 4.486 0.180 RESID 85 (Y): C 173.825 173.825 173.949 -0.124 RESID 85 (Y): CA 57.055 57.055 57.685 -0.630 RESID 85 (Y): CB 39.769 39.769 39.595 0.174 RESID 85 (Y): H 6.740 6.740 7.562 -0.822 RESID 86 (S): N 115.074 115.074 119.297 -4.223 RESID 86 (S): HA 5.298 5.298 5.284 0.014 RESID 86 (S): C 172.621 172.621 172.792 -0.171 RESID 86 (S): CA 56.852 56.852 56.702 0.150 RESID 86 (S): CB 65.893 65.893 66.202 -0.309 RESID 86 (S): H 8.166 8.166 7.242 0.924 RESID 87 (L): N 124.037 124.037 123.917 0.120 RESID 87 (L): HA 4.546 4.546 4.766 -0.220 RESID 87 (L): C 172.624 172.624 174.998 -2.374 RESID 87 (L): CA 54.054 54.054 54.136 -0.082 RESID 87 (L): CB 45.297 45.297 46.261 -0.964 RESID 87 (L): H 8.874 8.874 9.051 -0.177 RESID 88 (K): N 126.211 126.211 126.013 0.198 RESID 88 (K): HA 5.377 5.377 5.208 0.169 RESID 88 (K): C 175.184 175.184 174.969 0.215 RESID 88 (K): CA 55.626 55.626 55.193 0.433 RESID 88 (K): CB 33.740 33.740 33.780 -0.040 RESID 88 (K): H 8.681 8.681 8.662 0.019 RESID 89 (V): N 113.995 113.995 120.796 -6.801 RESID 89 (V): HA 5.316 5.316 4.932 0.384 RESID 89 (V): C 174.931 174.931 174.867 0.064 RESID 89 (V): CA 57.727 57.727 58.963 -1.236 RESID 89 (V): CB 37.167 37.167 35.611 1.556 RESID 89 (V): H 8.614 8.614 9.035 -0.421 RESID 90 (T): N 110.896 110.896 114.963 -4.067 RESID 90 (T): HA 4.356 4.356 4.648 -0.292 RESID 90 (T): C 173.950 173.950 175.091 -1.141 RESID 90 (T): CA 60.794 60.794 60.288 0.506 RESID 90 (T): CB 67.685 67.685 68.041 -0.356 RESID 90 (T): H 8.329 8.329 8.325 0.004 RESID 91 (P): HA 4.148 4.148 4.304 -0.156 RESID 91 (P): C 176.265 176.265 178.205 -1.940 RESID 91 (P): CA 66.409 66.409 65.017 1.391 RESID 91 (P): CB 32.068 32.068 31.409 0.659 RESID 92 (S): N 106.310 106.310 111.958 -5.648 RESID 92 (S): HA 4.469 4.469 4.285 0.184 RESID 92 (S): C 173.883 173.883 174.720 -0.837 RESID 92 (S): CA 57.301 57.301 58.160 -0.859 RESID 92 (S): CB 63.470 63.470 62.856 0.614 RESID 92 (S): H 7.636 7.636 8.011 -0.375 RESID 93 (H): N 127.779 127.779 124.924 2.855 RESID 93 (H): HA 4.383 4.383 4.613 -0.230 RESID 93 (H): C 173.836 173.836 173.160 0.676 RESID 93 (H): CA 55.722 55.722 55.083 0.639 RESID 93 (H): CB 33.069 33.069 30.378 2.691 RESID 93 (H): H 8.035 8.035 7.721 0.314 RESID 94 (P): HA 4.266 4.266 4.393 -0.127 RESID 94 (P): C 175.370 175.370 175.319 0.051 RESID 94 (P): CA 62.587 62.587 62.683 -0.096 RESID 94 (P): CB 32.600 32.600 32.063 0.537 RESID 95 (V): N 127.151 127.151 124.496 2.655 RESID 95 (V): HA 4.364 4.364 4.263 0.101 RESID 95 (V): C 174.196 174.196 175.810 -1.614 RESID 95 (V): CA 61.493 61.493 61.216 0.277 RESID 95 (V): CB 34.238 34.238 33.544 0.694 RESID 95 (V): H 9.618 9.618 8.891 0.727 RESID 96 (L): N 130.214 130.214 129.092 1.122 RESID 96 (L): HA 3.929 3.929 4.390 -0.461 RESID 96 (L): C 174.013 174.013 175.264 -1.251 RESID 96 (L): CA 54.977 54.977 54.434 0.543 RESID 96 (L): CB 40.168 40.168 41.748 -1.580 RESID 96 (L): H 8.563 8.563 8.842 -0.279 RESID 97 (L): N 128.193 128.193 128.344 -0.151 RESID 97 (L): HA 5.549 5.549 5.213 0.336 RESID 97 (L): C 176.507 176.507 175.328 1.179 RESID 97 (L): CA 52.530 52.530 53.658 -1.128 RESID 97 (L): CB 45.894 45.894 44.559 1.335 RESID 97 (L): H 8.817 8.817 8.974 -0.157 RESID 98 (F): N 118.850 118.850 124.944 -6.094 RESID 98 (F): HA 4.825 4.825 4.662 0.163 RESID 98 (F): C 175.879 175.879 174.500 1.379 RESID 98 (F): CA 56.573 56.573 56.548 0.025 RESID 98 (F): CB 39.816 39.816 38.900 0.916 RESID 98 (F): H 8.029 8.029 8.043 -0.014 RESID 99 (R): N 131.780 131.780 127.454 4.326 RESID 99 (R): HA 4.349 4.349 4.154 0.195 RESID 99 (R): C 173.886 173.886 175.012 -1.126 RESID 99 (R): CA 55.670 55.670 55.493 0.177 RESID 99 (R): CB 31.427 31.427 30.323 1.104 RESID 99 (R): H 8.293 8.293 7.819 0.474 RESID 100 (D): N 122.005 122.005 119.042 2.963 RESID 100 (D): HA 4.140 4.140 4.072 0.068 RESID 100 (D): C 174.790 174.790 175.354 -0.564 RESID 100 (D): CA 54.491 54.491 55.206 -0.715 RESID 100 (D): CB 39.085 39.085 40.715 -1.630 RESID 100 (D): H 8.079 8.079 8.147 -0.068 RESID 101 (G): N 104.639 104.639 103.613 1.026 RESID 101 (G): C 172.482 172.482 172.482 0.000 RESID 101 (G): CA 43.322 43.322 44.270 -0.948 RESID 101 (G): H 5.574 5.574 7.246 -1.672 RESID 102 (L): N 120.747 120.747 121.753 -1.006 RESID 102 (L): HA 4.612 4.612 4.205 0.407 RESID 102 (L): C 177.127 177.127 176.485 0.642 RESID 102 (L): CA 55.166 55.166 55.440 -0.274 RESID 102 (L): CB 41.706 41.706 40.881 0.825 RESID 102 (L): H 8.180 8.180 8.638 -0.458 RESID 103 (Q): N 122.509 122.509 121.754 0.755 RESID 103 (Q): HA 4.365 4.365 4.551 -0.186 RESID 103 (Q): C 173.389 173.389 173.776 -0.387 RESID 103 (Q): CA 54.601 54.601 53.664 0.937 RESID 103 (Q): CB 33.163 33.163 31.802 1.361 RESID 103 (Q): H 8.769 8.769 7.904 0.865 RESID 104 (W): N 123.852 123.852 123.201 0.651 RESID 104 (W): HA 5.022 5.022 5.330 -0.308 RESID 104 (W): C 176.621 176.621 176.664 -0.043 RESID 104 (W): CA 55.603 55.603 56.271 -0.668 RESID 104 (W): CB 29.791 29.791 30.610 -0.819 RESID 104 (W): H 8.424 8.424 8.401 0.023 RESID 105 (V): N 128.055 128.055 125.201 2.854 RESID 105 (V): HA 4.619 4.619 4.600 0.019 RESID 105 (V): C 173.117 173.117 174.208 -1.091 RESID 105 (V): CA 59.144 59.144 58.673 0.471 RESID 105 (V): CB 36.577 36.577 35.235 1.342 RESID 105 (V): H 9.514 9.514 9.155 0.359 RESID 106 (P): HA 4.073 4.073 4.643 -0.570 RESID 106 (P): C 177.975 177.975 177.831 0.144 RESID 106 (P): CA 63.186 63.186 62.571 0.615 RESID 106 (P): CB 32.288 32.288 32.116 0.172 RESID 107 (A): N 126.217 126.217 126.706 -0.489 RESID 107 (A): HA 3.912 3.912 3.949 -0.037 RESID 107 (A): C 178.663 178.663 179.548 -0.885 RESID 107 (A): CA 55.744 55.744 55.099 0.645 RESID 107 (A): CB 19.902 19.902 18.479 1.423 RESID 107 (A): H 8.580 8.580 8.444 0.136 RESID 108 (A): N 114.533 114.533 119.495 -4.962 RESID 108 (A): HA 3.943 3.943 4.099 -0.156 RESID 108 (A): C 178.282 178.282 178.529 -0.247 RESID 108 (A): CA 54.047 54.047 54.001 0.046 RESID 108 (A): CB 19.190 19.190 18.750 0.440 RESID 108 (A): H 8.445 8.445 7.701 0.744 RESID 109 (E): N 115.391 115.391 115.510 -0.119 RESID 109 (E): HA 4.238 4.238 4.530 -0.292 RESID 109 (E): C 176.332 176.332 175.498 0.834 RESID 109 (E): CA 55.541 55.541 55.437 0.104 RESID 109 (E): CB 30.400 30.400 31.020 -0.620 RESID 109 (E): H 8.442 8.442 8.187 0.255 RESID 110 (V): N 123.841 123.841 121.214 2.627 RESID 110 (V): HA 3.702 3.702 4.205 -0.503 RESID 110 (V): C 174.370 174.370 175.907 -1.537 RESID 110 (V): CA 63.731 63.731 63.593 0.138 RESID 110 (V): CB 31.337 31.337 32.602 -1.265 RESID 110 (V): H 7.415 7.415 7.307 0.108 RESID 111 (K): N 127.429 127.429 124.819 2.610 RESID 111 (K): HA 4.859 4.859 4.803 0.056 RESID 111 (K): C 173.545 173.545 173.909 -0.364 RESID 111 (K): CA 52.966 52.966 52.562 0.404 RESID 111 (K): CB 33.950 33.950 32.877 1.073 RESID 111 (K): H 9.357 9.357 9.185 0.172 RESID 112 (P): HA 3.947 3.947 4.365 -0.418 RESID 112 (P): C 177.352 177.352 177.222 0.130 RESID 112 (P): CA 63.794 63.794 64.214 -0.420 RESID 112 (P): CB 30.987 30.987 30.844 0.143 RESID 113 (G): N 114.201 114.201 113.536 0.665 RESID 113 (G): C 175.631 175.631 174.494 1.137 RESID 113 (G): CA 45.040 45.040 44.825 0.215 RESID 113 (G): H 8.959 8.959 8.402 0.557 RESID 114 (D): N 120.196 120.196 121.586 -1.390 RESID 114 (D): HA 4.793 4.793 4.584 0.209 RESID 114 (D): C 174.294 174.294 175.156 -0.862 RESID 114 (D): CA 55.690 55.690 55.328 0.362 RESID 114 (D): CB 42.859 42.859 42.327 0.532 RESID 114 (D): H 7.969 7.969 7.882 0.087 RESID 115 (V): N 118.255 118.255 120.224 -1.969 RESID 115 (V): HA 4.633 4.633 4.982 -0.349 RESID 115 (V): C 174.847 174.847 174.515 0.332 RESID 115 (V): CA 61.329 61.329 60.839 0.490 RESID 115 (V): CB 34.050 34.050 33.981 0.069 RESID 115 (V): H 9.226 9.226 8.246 0.980 RESID 116 (V): N 126.711 126.711 128.543 -1.832 RESID 116 (V): HA 4.610 4.610 4.893 -0.283 RESID 116 (V): C 175.688 175.688 175.638 0.050 RESID 116 (V): CA 60.962 60.962 59.978 0.984 RESID 116 (V): CB 33.333 33.333 33.660 -0.327 RESID 116 (V): H 8.953 8.953 9.170 -0.217 RESID 117 (V): N 127.277 127.277 125.634 1.643 RESID 117 (V): HA 4.421 4.421 4.547 -0.126 RESID 117 (V): C 175.254 175.254 175.831 -0.577 RESID 117 (V): CA 62.522 62.522 62.053 0.469 RESID 117 (V): CB 32.997 32.997 31.554 1.443 RESID 117 (V): H 8.095 8.095 8.598 -0.503 RESID 118 (G): N 114.178 114.178 114.430 -0.252 RESID 118 (G): C 172.131 172.131 171.782 0.349 RESID 118 (G): CA 43.859 43.859 45.386 -1.528 RESID 118 (G): H 8.672 8.672 8.929 -0.257 RESID 119 (V): N 115.050 115.050 119.050 -4.000 RESID 119 (V): HA 4.710 4.710 4.438 0.272 RESID 119 (V): C 176.094 176.094 174.321 1.773 RESID 119 (V): CA 59.556 59.556 59.453 0.103 RESID 119 (V): CB 33.825 33.825 36.008 -2.183 RESID 119 (V): H 8.878 8.878 8.415 0.463 RESID 120 (R): N 122.088 122.088 123.585 -1.497 RESID 120 (R): HA 4.083 4.083 4.429 -0.346 RESID 120 (R): CA 57.109 57.109 56.131 0.978 RESID 120 (R): CB 30.333 30.333 30.651 -0.318 RESID 120 (R): H 8.074 8.074 8.486 -0.412 RESID 122 (E): HA 3.847 3.847 3.997 -0.150 RESID 122 (E): C 177.588 177.588 177.599 -0.011 RESID 122 (E): CA 58.484 58.484 58.636 -0.152 RESID 122 (E): CB 29.328 29.328 28.595 0.733 RESID 123 (V): N 117.684 117.684 120.823 -3.139 RESID 123 (V): HA 3.552 3.552 4.109 -0.557 RESID 123 (V): C 176.621 176.621 178.619 -1.998 RESID 123 (V): CA 64.512 64.512 65.644 -1.132 RESID 123 (V): CB 31.373 31.373 31.918 -0.545 RESID 123 (V): H 7.478 7.478 7.394 0.084 RESID 124 (L): HA 3.541 3.541 3.841 -0.300 RESID 124 (L): CA 56.172 56.172 57.044 -0.872 RESID 124 (L): CB 41.018 41.018 41.010 0.008 RESID 125 (R): N 115.731 115.731 116.763 -1.032 RESID 125 (R): HA 4.079 4.079 4.155 -0.076 RESID 125 (R): CA 56.395 56.395 55.307 1.087 RESID 125 (R): CB 30.616 30.616 30.440 0.176 RESID 125 (R): H 7.309 7.309 8.123 -0.814 RESID 128 (I): HA 4.259 4.259 4.320 -0.061 RESID 128 (I): C 175.364 175.364 173.689 1.675 RESID 128 (I): CA 60.258 60.258 59.012 1.246 RESID 128 (I): CB 39.468 39.468 41.636 -2.167 RESID 129 (I): N 124.348 124.348 128.036 -3.688 RESID 129 (I): HA 4.134 4.134 4.318 -0.184 RESID 129 (I): C 175.405 175.405 175.031 0.374 RESID 129 (I): CA 61.037 61.037 61.479 -0.442 RESID 129 (I): CB 38.665 38.665 38.498 0.167 RESID 129 (I): H 8.144 8.144 8.300 -0.156 RESID 130 (S): N 119.415 119.415 122.016 -2.601 RESID 130 (S): HA 4.556 4.556 4.658 -0.102 RESID 130 (S): C 173.783 173.783 172.389 1.394 RESID 130 (S): CA 57.557 57.557 57.398 0.159 RESID 130 (S): CB 64.702 64.702 64.285 0.417 RESID 130 (S): H 8.042 8.042 8.269 -0.227 RESID 131 (K): N 122.113 122.113 123.884 -1.771 RESID 131 (K): HA 4.251 4.251 4.478 -0.227 RESID 131 (K): CA 57.112 57.112 55.782 1.330 RESID 131 (K): CB 33.030 33.030 33.622 -0.592 RESID 131 (K): H 8.188 8.188 8.268 -0.080 RESID 132 (G): N 110.137 110.137 109.329 0.808 RESID 132 (G): C 173.028 173.028 173.889 -0.861 RESID 132 (G): CA 45.721 45.721 45.133 0.589 RESID 132 (G): H 8.434 8.434 8.658 -0.224 RESID 133 (E): N 121.480 121.480 119.683 1.797 RESID 133 (E): HA 4.260 4.260 4.679 -0.419 RESID 133 (E): C 175.341 175.341 174.862 0.479 RESID 133 (E): CA 55.948 55.948 55.416 0.532 RESID 133 (E): CB 30.426 30.426 31.713 -1.287 RESID 133 (E): H 7.586 7.586 8.221 -0.635 RESID 134 (L): HA 4.506 4.506 4.764 -0.258 RESID 134 (L): C 175.688 175.688 175.555 0.133 RESID 134 (L): CA 54.483 54.483 53.473 1.010 RESID 134 (L): CB 42.588 42.588 45.186 -2.598 RESID 135 (E): N 122.400 122.400 119.392 3.008 RESID 135 (E): HA 4.086 4.086 4.090 -0.004 RESID 135 (E): C 173.258 173.258 174.167 -0.909 RESID 135 (E): CA 54.246 54.246 54.285 -0.039 RESID 135 (E): CB 33.148 33.148 33.635 -0.486 RESID 135 (E): H 8.459 8.459 8.433 0.026 RESID 136 (F): N 123.681 123.681 119.891 3.790 RESID 136 (F): HA 4.888 4.888 5.445 -0.557 RESID 136 (F): C 175.369 175.369 175.895 -0.526 RESID 136 (F): CA 55.810 55.810 55.654 0.156 RESID 136 (F): CB 39.621 39.621 40.785 -1.164 RESID 136 (F): H 8.176 8.176 8.163 0.013 RESID 137 (H): N 124.198 124.198 119.070 5.128 RESID 137 (H): HA 4.656 4.656 5.032 -0.376 RESID 137 (H): C 174.401 174.401 173.399 1.002 RESID 137 (H): CA 54.621 54.621 55.068 -0.447 RESID 137 (H): CB 34.658 34.658 33.835 0.823 RESID 137 (H): H 9.385 9.385 9.331 0.054 RESID 138 (E): N 125.695 125.695 121.526 4.169 RESID 138 (E): HA 4.596 4.596 5.121 -0.525 RESID 138 (E): C 176.395 176.395 175.777 0.618 RESID 138 (E): CA 56.986 56.986 54.640 2.346 RESID 138 (E): CB 31.092 31.092 32.685 -1.593 RESID 138 (E): H 8.687 8.687 8.860 -0.173 RESID 139 (V): N 125.638 125.638 126.049 -0.411 RESID 139 (V): HA 4.041 4.041 4.180 -0.139 RESID 139 (V): C 176.776 176.776 175.592 1.184 RESID 139 (V): CA 63.541 63.541 63.990 -0.449 RESID 139 (V): CB 31.861 31.861 31.804 0.057 RESID 139 (V): H 9.167 9.167 8.738 0.429 RESID 140 (S): N 127.375 127.375 123.226 4.149 RESID 140 (S): HA 4.505 4.505 4.412 0.093 RESID 140 (S): C 174.469 174.469 174.472 -0.003 RESID 140 (S): CA 59.725 59.725 60.069 -0.344 RESID 140 (S): CB 64.262 64.262 64.160 0.102 RESID 140 (S): H 9.574 9.574 8.962 0.612 RESID 141 (S): N 112.596 112.596 113.888 -1.292 RESID 141 (S): HA 4.499 4.499 4.836 -0.337 RESID 141 (S): C 171.496 171.496 171.935 -0.439 RESID 141 (S): CA 58.020 58.020 57.513 0.507 RESID 141 (S): CB 64.809 64.809 65.618 -0.809 RESID 141 (S): H 7.633 7.633 7.641 -0.008 RESID 142 (V): N 120.003 120.003 117.958 2.045 RESID 142 (V): HA 5.085 5.085 5.373 -0.288 RESID 142 (V): C 174.988 174.988 174.508 0.480 RESID 142 (V): CA 61.126 61.126 59.699 1.427 RESID 142 (V): CB 35.465 35.465 35.852 -0.387 RESID 142 (V): H 8.332 8.332 8.418 -0.086 RESID 143 (R): N 122.539 122.539 121.709 0.830 RESID 143 (R): HA 4.728 4.728 4.770 -0.042 RESID 143 (R): C 173.524 173.524 173.979 -0.455 RESID 143 (R): CA 54.768 54.768 54.825 -0.057 RESID 143 (R): CB 33.835 33.835 33.480 0.355 RESID 143 (R): H 8.437 8.437 8.534 -0.097 RESID 144 (I): N 122.940 122.940 121.766 1.174 RESID 144 (I): HA 4.741 4.741 4.805 -0.064 RESID 144 (I): C 176.564 176.564 176.101 0.463 RESID 144 (I): CA 60.667 60.667 60.760 -0.093 RESID 144 (I): CB 38.329 38.329 39.042 -0.713 RESID 144 (I): H 8.398 8.398 8.431 -0.033 RESID 145 (I): N 122.362 122.362 123.059 -0.697 RESID 145 (I): HA 4.671 4.671 4.683 -0.012 RESID 145 (I): C 175.094 175.094 174.662 0.432 RESID 145 (I): CA 59.016 59.016 59.206 -0.190 RESID 145 (I): CB 41.387 41.387 41.761 -0.374 RESID 145 (I): H 9.176 9.176 9.080 0.096 RESID 146 (D): N 122.990 122.990 124.210 -1.220 RESID 146 (D): HA 4.560 4.560 4.911 -0.351 RESID 146 (D): C 175.190 175.190 175.112 0.078 RESID 146 (D): CA 55.437 55.437 53.071 2.366 RESID 146 (D): CB 41.088 41.088 40.186 0.902 RESID 146 (D): H 8.390 8.390 8.443 -0.053 RESID 147 (Y): N 125.108 125.108 124.729 0.379 RESID 147 (Y): HA 4.520 4.520 4.357 0.163 RESID 147 (Y): C 174.060 174.060 175.913 -1.853 RESID 147 (Y): CA 59.911 59.911 59.245 0.666 RESID 147 (Y): CB 42.677 42.677 39.083 3.594 RESID 147 (Y): H 8.396 8.396 8.083 0.313 RESID 148 (N): N 118.814 118.814 117.848 0.966 RESID 148 (N): HA 4.491 4.491 4.380 0.111 RESID 148 (N): C 173.649 173.649 173.696 -0.047 RESID 148 (N): CA 53.953 53.953 54.639 -0.686 RESID 148 (N): CB 37.436 37.436 37.611 -0.174 RESID 148 (N): H 8.863 8.863 8.061 0.802 RESID 149 (N): N 116.893 116.893 115.937 0.956 RESID 149 (N): HA 4.122 4.122 4.711 -0.589 RESID 149 (N): C 173.934 173.934 173.193 0.741 RESID 149 (N): CA 51.636 51.636 51.531 0.105 RESID 149 (N): CB 40.339 40.339 41.419 -1.080 RESID 149 (N): H 7.585 7.585 7.727 -0.142 RESID 150 (W): N 120.709 120.709 120.028 0.681 RESID 150 (W): HA 4.678 4.678 5.176 -0.498 RESID 150 (W): C 177.334 177.334 176.294 1.040 RESID 150 (W): CA 57.233 57.233 57.382 -0.149 RESID 150 (W): CB 31.258 31.258 30.008 1.250 RESID 150 (W): H 9.263 9.263 8.211 1.052 RESID 151 (V): N 123.128 123.128 115.701 7.427 RESID 151 (V): HA 4.979 4.979 5.316 -0.337 RESID 151 (V): C 174.470 174.470 174.538 -0.068 RESID 151 (V): CA 59.841 59.841 59.460 0.381 RESID 151 (V): CB 33.993 33.993 34.881 -0.888 RESID 151 (V): H 9.823 9.823 9.283 0.540 RESID 152 (Y): N 116.381 116.381 120.568 -4.187 RESID 152 (Y): HA 5.641 5.641 5.735 -0.094 RESID 152 (Y): C 175.174 175.174 173.689 1.485 RESID 152 (Y): CA 56.937 56.937 54.918 2.019 RESID 152 (Y): CB 46.572 46.572 42.239 4.333 RESID 152 (Y): H 8.845 8.845 9.399 -0.554 RESID 153 (D): N 115.132 115.132 119.751 -4.619 RESID 153 (D): HA 4.942 4.942 4.847 0.095 RESID 153 (D): CA 53.483 53.483 53.260 0.223 RESID 153 (D): CB 45.493 45.493 45.850 -0.357 RESID 153 (D): H 9.159 9.159 9.010 0.149 RESID 154 (L): N 125.403 125.403 123.798 1.605 RESID 154 (L): HA 4.769 4.769 4.890 -0.121 RESID 154 (L): C 174.350 174.350 175.016 -0.666 RESID 154 (L): CA 53.766 53.766 53.873 -0.107 RESID 154 (L): CB 44.007 44.007 43.787 0.220 RESID 154 (L): H 7.726 7.726 8.728 -1.002 RESID 155 (V): N 123.814 123.814 127.436 -3.622 RESID 155 (V): HA 3.325 3.325 4.104 -0.779 RESID 155 (V): C 171.326 171.326 174.433 -3.107 RESID 155 (V): CA 65.594 65.594 62.126 3.468 RESID 155 (V): CB 31.323 31.323 32.154 -0.831 RESID 155 (V): H 7.987 7.987 9.022 -1.035 RESID 156 (I): N 129.817 129.817 127.686 2.131 RESID 156 (I): HA 4.590 4.590 4.697 -0.107 RESID 156 (I): CA 56.221 56.221 56.658 -0.437 RESID 156 (I): CB 37.152 37.152 37.774 -0.622 RESID 156 (I): H 8.405 8.405 9.250 -0.845 RESID 157 (P): HA 3.960 3.960 4.472 -0.512 RESID 157 (P): C 177.753 177.753 177.934 -0.181 RESID 157 (P): CA 64.867 64.867 64.603 0.263 RESID 157 (P): CB 32.242 32.242 31.995 0.247 RESID 158 (E): N 114.041 114.041 119.199 -5.158 RESID 158 (E): HA 3.798 3.798 4.126 -0.328 RESID 158 (E): C 177.331 177.331 176.929 0.402 RESID 158 (E): CA 60.352 60.352 58.763 1.589 RESID 158 (E): CB 29.790 29.790 29.826 -0.036 RESID 158 (E): H 8.514 8.514 8.806 -0.292 RESID 159 (T): HA 4.293 4.293 4.270 0.023 RESID 159 (T): CA 61.164 61.164 61.062 0.102 RESID 159 (T): CB 69.357 69.357 70.310 -0.953 RESID 160 (H): HA 4.558 4.558 4.355 0.203 RESID 160 (H): CA 56.471 56.471 57.566 -1.095 RESID 160 (H): CB 26.949 26.949 26.565 0.384 RESID 161 (N): N 112.009 112.009 113.341 -1.332 RESID 161 (N): HA 5.495 5.495 5.628 -0.133 RESID 161 (N): C 172.784 172.784 172.935 -0.151 RESID 161 (N): CA 53.627 53.627 52.312 1.315 RESID 161 (N): CB 43.014 43.014 42.974 0.040 RESID 161 (N): H 7.409 7.409 7.462 -0.053 RESID 162 (F): N 117.936 117.936 115.402 2.534 RESID 162 (F): HA 5.669 5.669 5.353 0.316 RESID 162 (F): C 172.062 172.062 172.982 -0.920 RESID 162 (F): CA 55.767 55.767 56.036 -0.269 RESID 162 (F): CB 42.015 42.015 42.057 -0.042 RESID 162 (F): H 9.122 9.122 8.969 0.153 RESID 163 (I): N 118.944 118.944 121.291 -2.347 RESID 163 (I): HA 4.525 4.525 4.547 -0.022 RESID 163 (I): C 175.944 175.944 175.723 0.221 RESID 163 (I): CA 60.419 60.419 59.621 0.798 RESID 163 (I): CB 39.099 39.099 39.512 -0.413 RESID 163 (I): H 8.138 8.138 7.931 0.207 RESID 164 (A): N 130.875 130.875 128.867 2.008 RESID 164 (A): HA 4.626 4.626 4.884 -0.258 RESID 164 (A): C 176.524 176.524 176.597 -0.073 RESID 164 (A): CA 50.869 50.869 49.273 1.596 RESID 164 (A): CB 18.245 18.245 18.957 -0.712 RESID 164 (A): H 8.855 8.855 8.715 0.140 RESID 165 (P): HA 4.055 4.055 4.187 -0.132 RESID 165 (P): C 175.696 175.696 176.634 -0.938 RESID 165 (P): CA 65.412 65.412 65.036 0.376 RESID 165 (P): CB 31.471 31.471 31.896 -0.425 RESID 166 (N): N 110.242 110.242 113.511 -3.269 RESID 166 (N): HA 4.406 4.406 4.453 -0.047 RESID 166 (N): C 175.829 175.829 175.886 -0.057 RESID 166 (N): CA 51.700 51.700 52.591 -0.891 RESID 166 (N): CB 36.810 36.810 37.333 -0.523 RESID 166 (N): H 7.110 7.110 8.120 -1.010 RESID 167 (G): N 107.896 107.896 108.342 -0.446 RESID 167 (G): C 174.016 174.016 174.180 -0.164 RESID 167 (G): CA 44.914 44.914 45.175 -0.261 RESID 167 (G): H 8.382 8.382 7.943 0.439 RESID 168 (L): N 118.313 118.313 121.966 -3.653 RESID 168 (L): HA 4.056 4.056 4.297 -0.241 RESID 168 (L): C 175.183 175.183 176.016 -0.833 RESID 168 (L): CA 55.870 55.870 54.877 0.993 RESID 168 (L): CB 40.912 40.912 42.504 -1.592 RESID 168 (L): H 7.253 7.253 7.751 -0.498 RESID 169 (V): HA 4.140 4.140 4.339 -0.199 RESID 169 (V): C 175.014 175.014 175.254 -0.240 RESID 169 (V): CA 62.028 62.028 61.275 0.753 RESID 169 (V): CB 31.514 31.514 32.897 -1.383 RESID 170 (L): N 130.247 130.247 128.318 1.929 RESID 170 (L): HA 4.730 4.730 4.722 0.008 RESID 170 (L): CA 53.221 53.221 53.177 0.044 RESID 170 (L): CB 41.853 41.853 43.827 -1.974 RESID 170 (L): H 8.994 8.994 8.901 0.093 RESID 171 (H): HA 4.565 4.565 5.178 -0.613 RESID 171 (H): CA 55.528 55.528 54.095 1.433 RESID 172 (N): N 125.325 125.325 126.233 -0.908 RESID 172 (N): HA 4.714 4.714 4.895 -0.181 RESID 172 (N): CA 55.849 55.849 55.002 0.847 RESID 172 (N): H 7.857 7.857 8.695 -0.838 N HA C CA CB H RESID 3 (A): -4.773 -0.309 0.315 0.197 2.256 -0.440 RESID 4 (R): -6.105 -0.077 -5.304 -0.998 1.778 -0.746 RESID 5 (D): -3.413 -0.094 -0.041 -2.437 -1.851 0.100 RESID 6 (T): 1.651 -0.402 -0.633 0.230 0.529 0.186 RESID 7 (E): 3.415 -0.293 0.035 0.330 0.225 -0.352 RESID 8 (V): -4.629 -0.002 0.064 -0.405 -0.684 0.016 RESID 9 (Y): -4.848 0.090 0.248 -0.219 -0.169 -1.717 RESID 10 (Y): 1.358 0.144 -0.794 -0.093 -0.963 -0.079 RESID 11 (E): -1.613 0.109 0.640 -1.167 -0.437 0.456 RESID 12 (N): 3.389 -0.319 4.361 1.135 0.237 -0.154 RESID 13 (D): -8.169 -0.243 ----- -1.885 0.245 -0.280 RESID 14 (T): ----- 0.558 -0.017 -2.731 2.310 ----- RESID 15 (V): 2.402 -0.220 0.683 0.971 -1.115 1.296 RESID 16 (P): ----- -0.491 0.053 0.398 0.365 ----- RESID 17 (H): -1.518 -0.441 -1.122 -0.260 -2.828 -0.129 RESID 18 (M): -3.408 0.228 0.547 -0.186 0.225 -0.605 RESID 19 (E): -4.025 -0.035 0.559 -0.682 -0.943 -0.959 RESID 20 (S): 0.900 -0.198 0.102 0.135 -0.155 0.224 RESID 21 (I): -5.250 0.467 -0.857 -2.822 0.252 -0.076 RESID 22 (E): 1.547 -0.402 -0.931 -0.310 1.360 -0.983 RESID 23 (E): 3.365 -0.197 -0.150 0.501 -0.500 -0.310 RESID 24 (M): 3.307 -0.305 -0.222 1.280 -0.103 0.521 RESID 25 (Y): -1.995 -0.338 -0.728 0.627 1.397 -0.137 RESID 26 (S): -0.422 -0.185 0.601 0.391 0.108 0.278 RESID 27 (K): -0.781 -0.115 0.556 -0.135 -0.084 0.082 RESID 28 (Y): -0.793 -0.269 0.175 2.437 -0.328 -0.307 RESID 29 (A): 4.894 -0.207 1.795 -0.002 -0.227 0.729 RESID 30 (S): -0.699 -0.182 -1.288 0.517 -0.205 -0.431 RESID 31 (M): -1.265 -0.113 -0.704 -0.085 1.128 -0.829 RESID 32 (N): -0.171 -0.094 0.881 0.470 0.063 0.395 RESID 33 (G): 2.031 ----- -2.797 -0.380 ----- 0.235 RESID 34 (E): -6.595 -0.101 -0.057 -1.375 2.006 -0.865 RESID 35 (L): 0.150 0.154 -0.204 0.252 -0.479 0.137 RESID 36 (P): ----- 0.258 0.966 0.661 -0.756 ----- RESID 37 (F): 3.957 -0.451 -2.843 1.188 0.352 -0.199 RESID 38 (D): 4.502 -0.444 -1.071 -0.289 -1.281 0.449 RESID 39 (N): 7.264 -0.031 -0.691 -0.241 -0.764 -1.027 RESID 40 (G): 5.441 ----- 0.736 -0.148 ----- 1.013 RESID 41 (Y): 6.186 -0.261 -1.022 0.070 0.550 0.225 RESID 42 (A): -1.005 0.436 1.255 -0.027 1.391 0.094 RESID 43 (V): -0.317 -0.189 0.149 -0.711 0.458 0.091 RESID 44 (P): ----- -0.339 -0.746 -0.005 0.037 ----- RESID 45 (L): -6.596 -0.395 -0.909 -0.774 0.480 -1.472 RESID 46 (D): -0.331 0.003 -0.595 -0.096 -0.032 -0.368 RESID 47 (N): 0.903 0.159 -0.512 -0.062 0.020 -0.461 RESID 48 (V): 0.942 -0.063 0.049 0.496 0.836 0.333 RESID 49 (F): -1.688 -0.434 -0.547 0.219 -0.024 -0.168 RESID 50 (V): -2.983 -0.043 1.075 -1.287 -1.151 -0.263 RESID 51 (Y): -5.834 0.030 0.744 1.063 1.509 0.207 RESID 52 (T): -5.982 0.110 -2.319 0.251 -0.499 -0.203 RESID 53 (L): 2.021 -0.298 -0.293 -0.408 0.499 0.268 RESID 54 (D): 1.106 0.015 -0.299 -0.672 -0.660 -0.083 RESID 55 (I): -1.197 -0.496 0.263 3.490 0.661 -0.433 RESID 56 (A): 0.822 -0.113 -0.071 0.541 -0.746 0.334 RESID 57 (S): -1.676 -0.107 1.320 0.306 0.695 -0.810 RESID 58 (G): 2.147 ----- -1.150 0.231 ----- 0.458 RESID 59 (E): -0.666 -0.280 -0.479 1.853 0.707 -0.031 RESID 60 (I): -1.469 0.278 -0.729 -1.300 0.306 -0.339 RESID 61 (K): -3.041 -0.074 -0.179 -0.507 0.310 -0.554 RESID 62 (K): -1.366 0.127 0.239 -0.921 0.479 -0.231 RESID 63 (T): 0.878 -0.071 -0.678 0.411 -0.284 0.016 RESID 64 (R): 0.466 -0.686 1.400 1.353 -0.315 -0.767 RESID 65 (A): -1.776 0.076 0.240 -0.225 0.661 -0.673 RESID 66 (S): -3.116 0.066 0.845 -0.166 0.510 0.162 RESID 67 (Y): 2.066 -0.224 -0.966 1.105 0.943 -0.064 RESID 68 (I): -0.391 0.505 -1.362 -1.215 1.526 -0.028 RESID 69 (Y): 1.521 0.332 0.280 -0.943 0.660 -0.089 RESID 70 (R): -0.625 -0.209 -0.914 -0.330 -0.478 0.050 RESID 71 (E): -2.530 -0.209 -0.341 -0.359 -0.389 -0.960 RESID 72 (K): 4.512 -0.124 0.522 1.046 -0.914 0.088 RESID 73 (V): -0.325 -0.070 -0.027 0.075 0.298 0.073 RESID 74 (E): -0.264 -0.169 1.520 2.616 0.818 -0.506 RESID 75 (K): -1.169 0.021 -0.281 0.770 1.713 0.311 RESID 76 (L): -7.283 -0.167 0.237 -1.360 -1.637 -0.644 RESID 77 (I): -1.962 -0.227 0.319 -0.871 -1.900 0.067 RESID 78 (E): -1.999 -0.155 -0.054 -0.103 0.534 0.523 RESID 79 (I): 2.928 -0.198 0.135 0.364 -0.265 0.546 RESID 80 (K): 0.927 -0.551 0.166 1.104 -2.022 -0.199 RESID 81 (L): -0.482 0.275 2.246 -0.119 -0.879 -0.708 RESID 82 (S): 3.006 -0.198 -0.711 0.781 -0.099 0.692 RESID 83 (S): -1.300 -0.233 -0.094 -1.166 -0.394 -0.582 RESID 84 (G): -1.070 ----- 0.328 -0.209 ----- -0.077 RESID 85 (Y): -3.305 0.180 -0.124 -0.630 0.174 -0.822 RESID 86 (S): -4.223 0.014 -0.171 0.150 -0.309 0.924 RESID 87 (L): 0.120 -0.220 -2.374 -0.082 -0.964 -0.177 RESID 88 (K): 0.198 0.169 0.215 0.433 -0.040 0.019 RESID 89 (V): -6.801 0.384 0.064 -1.236 1.556 -0.421 RESID 90 (T): -4.067 -0.292 -1.141 0.506 -0.356 0.004 RESID 91 (P): ----- -0.156 -1.940 1.391 0.659 ----- RESID 92 (S): -5.648 0.184 -0.837 -0.859 0.614 -0.375 RESID 93 (H): 2.855 -0.230 0.676 0.639 2.691 0.314 RESID 94 (P): ----- -0.127 0.051 -0.096 0.537 ----- RESID 95 (V): 2.655 0.101 -1.614 0.277 0.694 0.727 RESID 96 (L): 1.122 -0.461 -1.251 0.543 -1.580 -0.279 RESID 97 (L): -0.151 0.336 1.179 -1.128 1.335 -0.157 RESID 98 (F): -6.094 0.163 1.379 0.025 0.916 -0.014 RESID 99 (R): 4.326 0.195 -1.126 0.177 1.104 0.474 RESID 100 (D): 2.963 0.068 -0.564 -0.715 -1.630 -0.068 RESID 101 (G): 1.026 ----- 0.000 -0.948 ----- -1.672 RESID 102 (L): -1.006 0.407 0.642 -0.274 0.825 -0.458 RESID 103 (Q): 0.755 -0.186 -0.387 0.937 1.361 0.865 RESID 104 (W): 0.651 -0.308 -0.043 -0.668 -0.819 0.023 RESID 105 (V): 2.854 0.019 -1.091 0.471 1.342 0.359 RESID 106 (P): ----- -0.570 0.144 0.615 0.172 ----- RESID 107 (A): -0.489 -0.037 -0.885 0.645 1.423 0.136 RESID 108 (A): -4.962 -0.156 -0.247 0.046 0.440 0.744 RESID 109 (E): -0.119 -0.292 0.834 0.104 -0.620 0.255 RESID 110 (V): 2.627 -0.503 -1.537 0.138 -1.265 0.108 RESID 111 (K): 2.610 0.056 -0.364 0.404 1.073 0.172 RESID 112 (P): ----- -0.418 0.130 -0.420 0.143 ----- RESID 113 (G): 0.665 ----- 1.137 0.215 ----- 0.557 RESID 114 (D): -1.390 0.209 -0.862 0.362 0.532 0.087 RESID 115 (V): -1.969 -0.349 0.332 0.490 0.069 0.980 RESID 116 (V): -1.832 -0.283 0.050 0.984 -0.327 -0.217 RESID 117 (V): 1.643 -0.126 -0.577 0.469 1.443 -0.503 RESID 118 (G): -0.252 ----- 0.349 -1.528 ----- -0.257 RESID 119 (V): -4.000 0.272 1.773 0.103 -2.183 0.463 RESID 120 (R): -1.497 -0.346 ----- 0.978 -0.318 -0.412 RESID 122 (E): ----- -0.150 -0.011 -0.152 0.733 ----- RESID 123 (V): -3.139 -0.557 -1.998 -1.132 -0.545 0.084 RESID 124 (L): ----- -0.300 ----- -0.872 0.008 ----- RESID 125 (R): -1.032 -0.076 ----- 1.087 0.176 -0.814 RESID 128 (I): ----- -0.061 1.675 1.246 -2.167 ----- RESID 129 (I): -3.688 -0.184 0.374 -0.442 0.167 -0.156 RESID 130 (S): -2.601 -0.102 1.394 0.159 0.417 -0.227 RESID 131 (K): -1.771 -0.227 ----- 1.330 -0.592 -0.080 RESID 132 (G): 0.808 ----- -0.861 0.589 ----- -0.224 RESID 133 (E): 1.797 -0.419 0.479 0.532 -1.287 -0.635 RESID 134 (L): ----- -0.258 0.133 1.010 -2.598 ----- RESID 135 (E): 3.008 -0.004 -0.909 -0.039 -0.486 0.026 RESID 136 (F): 3.790 -0.557 -0.526 0.156 -1.164 0.013 RESID 137 (H): 5.128 -0.376 1.002 -0.447 0.823 0.054 RESID 138 (E): 4.169 -0.525 0.618 2.346 -1.593 -0.173 RESID 139 (V): -0.411 -0.139 1.184 -0.449 0.057 0.429 RESID 140 (S): 4.149 0.093 -0.003 -0.344 0.102 0.612 RESID 141 (S): -1.292 -0.337 -0.439 0.507 -0.809 -0.008 RESID 142 (V): 2.045 -0.288 0.480 1.427 -0.387 -0.086 RESID 143 (R): 0.830 -0.042 -0.455 -0.057 0.355 -0.097 RESID 144 (I): 1.174 -0.064 0.463 -0.093 -0.713 -0.033 RESID 145 (I): -0.697 -0.012 0.432 -0.190 -0.374 0.096 RESID 146 (D): -1.220 -0.351 0.078 2.366 0.902 -0.053 RESID 147 (Y): 0.379 0.163 -1.853 0.666 3.594 0.313 RESID 148 (N): 0.966 0.111 -0.047 -0.686 -0.174 0.802 RESID 149 (N): 0.956 -0.589 0.741 0.105 -1.080 -0.142 RESID 150 (W): 0.681 -0.498 1.040 -0.149 1.250 1.052 RESID 151 (V): 7.427 -0.337 -0.068 0.381 -0.888 0.540 RESID 152 (Y): -4.187 -0.094 1.485 2.019 4.333 -0.554 RESID 153 (D): -4.619 0.095 ----- 0.223 -0.357 0.149 RESID 154 (L): 1.605 -0.121 -0.666 -0.107 0.220 -1.002 RESID 155 (V): -3.622 -0.779 -3.107 3.468 -0.831 -1.035 RESID 156 (I): 2.131 -0.107 ----- -0.437 -0.622 -0.845 RESID 157 (P): ----- -0.512 -0.181 0.263 0.247 ----- RESID 158 (E): -5.158 -0.328 0.402 1.589 -0.036 -0.292 RESID 159 (T): ----- 0.023 ----- 0.102 -0.953 ----- RESID 160 (H): ----- 0.203 ----- -1.095 0.384 ----- RESID 161 (N): -1.332 -0.133 -0.151 1.315 0.040 -0.053 RESID 162 (F): 2.534 0.316 -0.920 -0.269 -0.042 0.153 RESID 163 (I): -2.347 -0.022 0.221 0.798 -0.413 0.207 RESID 164 (A): 2.008 -0.258 -0.073 1.596 -0.712 0.140 RESID 165 (P): ----- -0.132 -0.938 0.376 -0.425 ----- RESID 166 (N): -3.269 -0.047 -0.057 -0.891 -0.523 -1.010 RESID 167 (G): -0.446 ----- -0.164 -0.261 ----- 0.439 RESID 168 (L): -3.653 -0.241 -0.833 0.993 -1.592 -0.498 RESID 169 (V): ----- -0.199 -0.240 0.753 -1.383 ----- RESID 170 (L): 1.929 0.008 ----- 0.044 -1.974 0.093 RESID 171 (H): ----- -0.613 ----- 1.433 ----- ----- RESID 172 (N): -0.908 -0.181 ----- 0.847 ----- -0.838 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 150 Average Difference: 0.385 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 177 Average Difference: 0.113 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 156 Average Difference: 0.115 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 168 Average Difference: -0.131 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 157 Average Difference: -0.014 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 150 Average Difference: 0.083 +/- 0.524 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 116.136 -0.333 RESID 2 (F): HA 5.594 5.594 5.192 0.402 RESID 2 (F): C 176.334 176.334 174.992 1.342 RESID 2 (F): CA 54.534 54.534 55.415 -0.881 RESID 2 (F): CB 42.569 42.569 42.765 -0.196 RESID 2 (F): H 9.028 9.028 8.384 0.644 RESID 3 (A): N 117.936 117.936 122.915 -4.979 RESID 3 (A): HA 4.203 4.203 4.458 -0.255 RESID 3 (A): C 179.467 179.467 179.118 0.349 RESID 3 (A): CA 53.158 53.158 52.964 0.194 RESID 3 (A): CB 21.790 21.790 19.481 2.309 RESID 3 (A): H 8.153 8.153 8.525 -0.372 RESID 4 (R): N 117.304 117.304 123.979 -6.675 RESID 4 (R): HA 4.126 4.126 4.187 -0.061 RESID 4 (R): C 172.291 172.291 177.467 -5.176 RESID 4 (R): CA 58.125 58.125 58.941 -0.816 RESID 4 (R): CB 31.551 31.551 29.766 1.785 RESID 4 (R): H 8.087 8.087 9.162 -1.075 RESID 5 (D): N 114.648 114.648 115.460 -0.812 RESID 5 (D): HA 4.624 4.624 4.749 -0.125 RESID 5 (D): C 176.340 176.340 176.696 -0.356 RESID 5 (D): CA 52.670 52.670 54.460 -1.790 RESID 5 (D): CB 39.353 39.353 40.510 -1.157 RESID 5 (D): H 8.575 8.575 7.883 0.692 RESID 6 (T): N 119.375 119.375 117.334 2.041 RESID 6 (T): HA 3.892 3.892 4.417 -0.525 RESID 6 (T): C 173.480 173.480 174.627 -1.147 RESID 6 (T): CA 64.915 64.915 63.974 0.941 RESID 6 (T): CB 69.832 69.832 69.666 0.166 RESID 6 (T): H 7.839 7.839 7.712 0.127 RESID 7 (E): N 129.415 129.415 124.794 4.621 RESID 7 (E): HA 4.365 4.365 4.797 -0.432 RESID 7 (E): C 175.101 175.101 175.052 0.049 RESID 7 (E): CA 56.940 56.940 56.278 0.662 RESID 7 (E): CB 30.968 30.968 30.920 0.048 RESID 7 (E): H 8.486 8.486 8.938 -0.452 RESID 8 (V): N 115.414 115.414 118.762 -3.348 RESID 8 (V): HA 4.591 4.591 4.605 -0.014 RESID 8 (V): C 173.395 173.395 173.317 0.078 RESID 8 (V): CA 60.165 60.165 60.834 -0.669 RESID 8 (V): CB 35.368 35.368 35.978 -0.610 RESID 8 (V): H 8.822 8.822 8.660 0.162 RESID 9 (Y): N 120.860 120.860 125.408 -4.548 RESID 9 (Y): HA 5.606 5.606 5.625 -0.019 RESID 9 (Y): C 174.443 174.443 174.094 0.349 RESID 9 (Y): CA 56.104 56.104 55.924 0.180 RESID 9 (Y): CB 41.601 41.601 41.670 -0.069 RESID 9 (Y): H 7.022 7.022 8.741 -1.719 RESID 10 (Y): N 123.826 123.826 121.098 2.728 RESID 10 (Y): HA 5.107 5.107 4.401 0.706 RESID 10 (Y): C 171.645 171.645 172.574 -0.929 RESID 10 (Y): CA 55.883 55.883 55.919 -0.036 RESID 10 (Y): CB 39.757 39.757 40.062 -0.305 RESID 10 (Y): H 8.238 8.238 8.347 -0.109 RESID 11 (E): N 117.049 117.049 117.508 -0.459 RESID 11 (E): HA 5.202 5.202 4.858 0.344 RESID 11 (E): C 175.621 175.621 175.107 0.514 RESID 11 (E): CA 53.583 53.583 55.245 -1.662 RESID 11 (E): CB 33.741 33.741 33.903 -0.162 RESID 11 (E): H 9.475 9.475 8.805 0.670 RESID 12 (N): N 124.309 124.309 121.107 3.202 RESID 12 (N): HA 5.083 5.083 5.460 -0.377 RESID 12 (N): C 178.865 178.865 175.661 3.204 RESID 12 (N): CA 54.681 54.681 54.343 0.338 RESID 12 (N): CB 42.562 42.562 41.614 0.948 RESID 12 (N): H 8.557 8.557 8.725 -0.168 RESID 13 (D): N 118.202 118.202 124.873 -6.671 RESID 13 (D): HA 4.196 4.196 4.845 -0.649 RESID 13 (D): CA 53.719 53.719 54.544 -0.825 RESID 13 (D): CB 40.520 40.520 39.701 0.819 RESID 13 (D): H 9.156 9.156 8.414 0.742 RESID 14 (T): HA 4.447 4.447 3.798 0.649 RESID 14 (T): C 173.920 173.920 173.148 0.772 RESID 14 (T): CA 61.183 61.183 63.772 -2.589 RESID 14 (T): CB 70.379 70.379 68.178 2.201 RESID 15 (V): N 123.244 123.244 118.062 5.182 RESID 15 (V): HA 4.418 4.418 4.534 -0.116 RESID 15 (V): C 173.932 173.932 172.860 1.072 RESID 15 (V): CA 59.552 59.552 58.920 0.632 RESID 15 (V): CB 33.700 33.700 35.007 -1.307 RESID 15 (V): H 8.813 8.813 7.391 1.422 RESID 16 (P): HA 4.415 4.415 4.768 -0.353 RESID 16 (P): C 175.734 175.734 175.457 0.277 RESID 16 (P): CA 62.178 62.178 62.212 -0.035 RESID 16 (P): CB 33.102 33.102 32.827 0.275 RESID 17 (H): N 118.014 118.014 117.359 0.655 RESID 17 (H): HA 4.254 4.254 4.804 -0.550 RESID 17 (H): C 172.199 172.199 173.566 -1.367 RESID 17 (H): CA 54.860 54.860 55.025 -0.165 RESID 17 (H): CB 31.029 31.029 33.906 -2.877 RESID 17 (H): H 8.403 8.403 8.861 -0.458 RESID 18 (M): N 120.500 120.500 122.767 -2.267 RESID 18 (M): HA 5.456 5.456 5.311 0.145 RESID 18 (M): C 174.777 174.777 174.289 0.488 RESID 18 (M): CA 55.153 55.153 55.273 -0.120 RESID 18 (M): CB 34.844 34.844 35.594 -0.750 RESID 18 (M): H 8.018 8.018 8.619 -0.601 RESID 19 (E): N 119.849 119.849 123.628 -3.779 RESID 19 (E): HA 4.818 4.818 4.863 -0.045 RESID 19 (E): C 174.613 174.613 174.190 0.423 RESID 19 (E): CA 54.070 54.070 54.821 -0.751 RESID 19 (E): CB 31.905 31.905 33.249 -1.344 RESID 19 (E): H 8.171 8.171 9.057 -0.886 RESID 20 (S): N 115.550 115.550 113.934 1.616 RESID 20 (S): HA 4.633 4.633 4.686 -0.053 RESID 20 (S): C 176.247 176.247 175.783 0.464 RESID 20 (S): CA 58.311 58.311 59.251 -0.940 RESID 20 (S): CB 64.446 64.446 63.859 0.587 RESID 20 (S): H 8.758 8.758 8.632 0.126 RESID 21 (I): N 121.052 121.052 126.217 -5.165 RESID 21 (I): HA 4.077 4.077 3.689 0.388 RESID 21 (I): C 175.552 175.552 176.515 -0.963 RESID 21 (I): CA 60.815 60.815 63.578 -2.763 RESID 21 (I): CB 38.198 38.198 37.920 0.278 RESID 21 (I): H 8.835 8.835 8.772 0.063 RESID 22 (E): N 120.365 120.365 118.514 1.851 RESID 22 (E): HA 3.592 3.592 3.957 -0.365 RESID 22 (E): C 178.128 178.128 179.040 -0.912 RESID 22 (E): CA 59.058 59.058 59.470 -0.412 RESID 22 (E): CB 29.760 29.760 28.786 0.974 RESID 22 (E): H 7.234 7.234 8.162 -0.928 RESID 23 (E): N 123.307 123.307 119.669 3.638 RESID 23 (E): HA 3.969 3.969 4.178 -0.209 RESID 23 (E): C 178.824 178.824 179.010 -0.186 RESID 23 (E): CA 59.207 59.207 58.678 0.529 RESID 23 (E): CB 29.233 29.233 29.834 -0.601 RESID 23 (E): H 7.569 7.569 7.966 -0.397 RESID 24 (M): N 122.370 122.370 119.534 2.836 RESID 24 (M): HA 3.897 3.897 4.349 -0.452 RESID 24 (M): C 177.832 177.832 178.002 -0.170 RESID 24 (M): CA 60.181 60.181 57.943 2.238 RESID 24 (M): CB 32.355 32.355 31.989 0.366 RESID 24 (M): H 8.068 8.068 7.764 0.304 RESID 25 (Y): N 118.892 118.892 120.993 -2.101 RESID 25 (Y): HA 3.698 3.698 4.025 -0.327 RESID 25 (Y): C 176.770 176.770 177.426 -0.656 RESID 25 (Y): CA 62.577 62.577 62.072 0.505 RESID 25 (Y): CB 39.512 39.512 38.264 1.248 RESID 25 (Y): H 8.677 8.677 8.911 -0.234 RESID 26 (S): N 112.843 112.843 113.638 -0.795 RESID 26 (S): HA 4.006 4.006 4.170 -0.164 RESID 26 (S): C 177.237 177.237 176.461 0.776 RESID 26 (S): CA 61.683 61.683 61.533 0.150 RESID 26 (S): CB 62.995 62.995 62.694 0.301 RESID 26 (S): H 8.145 8.145 8.000 0.145 RESID 27 (K): N 121.857 121.857 122.788 -0.931 RESID 27 (K): HA 3.806 3.806 3.890 -0.084 RESID 27 (K): C 179.315 179.315 178.740 0.575 RESID 27 (K): CA 59.341 59.341 59.536 -0.195 RESID 27 (K): CB 32.216 32.216 32.264 -0.048 RESID 27 (K): H 7.801 7.801 7.619 0.182 RESID 28 (Y): N 117.347 117.347 118.151 -0.804 RESID 28 (Y): HA 3.974 3.974 4.244 -0.270 RESID 28 (Y): C 178.072 178.072 177.870 0.202 RESID 28 (Y): CA 63.495 63.495 61.143 2.352 RESID 28 (Y): CB 37.825 37.825 38.173 -0.348 RESID 28 (Y): H 7.996 7.996 8.142 -0.146 RESID 29 (A): N 126.231 126.231 121.767 4.464 RESID 29 (A): HA 3.791 3.791 3.936 -0.145 RESID 29 (A): C 181.180 181.180 179.484 1.696 RESID 29 (A): CA 55.167 55.167 55.103 0.064 RESID 29 (A): CB 17.622 17.622 17.768 -0.146 RESID 29 (A): H 9.434 9.434 8.577 0.857 RESID 30 (S): N 111.894 111.894 114.490 -2.596 RESID 30 (S): HA 4.062 4.062 4.223 -0.162 RESID 30 (S): C 174.893 174.893 176.162 -1.269 RESID 30 (S): CA 61.078 61.078 61.444 -0.366 RESID 30 (S): CB 62.944 62.944 63.179 -0.235 RESID 30 (S): H 7.204 7.204 7.923 -0.719 RESID 31 (M): N 118.043 118.043 118.745 -0.702 RESID 31 (M): HA 4.210 4.210 4.280 -0.070 RESID 31 (M): C 176.955 176.955 177.627 -0.672 RESID 31 (M): CA 58.001 58.001 58.248 -0.247 RESID 31 (M): CB 35.017 35.017 33.473 1.544 RESID 31 (M): H 6.932 6.932 7.894 -0.962 RESID 32 (N): N 115.159 115.159 114.866 0.293 RESID 32 (N): HA 4.787 4.787 4.880 -0.093 RESID 32 (N): C 176.257 176.257 175.166 1.091 RESID 32 (N): CA 53.266 53.266 52.752 0.514 RESID 32 (N): CB 39.912 39.912 40.019 -0.107 RESID 32 (N): H 8.651 8.651 8.218 0.433 RESID 33 (G): N 110.477 110.477 108.642 1.835 RESID 33 (G): C 169.958 169.958 173.025 -3.067 RESID 33 (G): CA 44.388 44.388 44.726 -0.338 RESID 33 (G): H 7.592 7.592 7.236 0.356 RESID 34 (E): N 113.563 113.563 120.921 -7.358 RESID 34 (E): HA 5.028 5.028 4.987 0.041 RESID 34 (E): C 175.936 175.936 176.132 -0.196 RESID 34 (E): CA 54.112 54.112 55.615 -1.503 RESID 34 (E): CB 34.125 34.125 31.808 2.317 RESID 34 (E): H 7.595 7.595 8.466 -0.871 RESID 35 (L): N 125.347 125.347 125.142 0.205 RESID 35 (L): HA 5.102 5.102 4.908 0.194 RESID 35 (L): C 174.253 174.253 174.806 -0.553 RESID 35 (L): CA 52.102 52.102 51.867 0.235 RESID 35 (L): CB 43.977 43.977 43.818 0.159 RESID 35 (L): H 9.367 9.367 8.912 0.455 RESID 36 (P): HA 4.371 4.371 3.951 0.420 RESID 36 (P): C 176.558 176.558 175.716 0.842 RESID 36 (P): CA 63.039 63.039 62.548 0.491 RESID 36 (P): CB 31.452 31.452 32.229 -0.777 RESID 37 (F): N 126.409 126.409 122.462 3.947 RESID 37 (F): HA 4.288 4.288 4.578 -0.290 RESID 37 (F): C 173.457 173.457 176.178 -2.721 RESID 37 (F): CA 57.970 57.970 56.910 1.060 RESID 37 (F): CB 43.043 43.043 42.539 0.504 RESID 37 (F): H 8.238 8.238 7.769 0.469 RESID 38 (D): N 127.811 127.811 122.305 5.506 RESID 38 (D): HA 3.798 3.798 4.460 -0.662 RESID 38 (D): C 175.643 175.643 177.095 -1.452 RESID 38 (D): CA 56.400 56.400 56.671 -0.271 RESID 38 (D): CB 39.306 39.306 40.960 -1.654 RESID 38 (D): H 8.458 8.458 8.743 -0.285 RESID 39 (N): N 121.911 121.911 116.792 5.119 RESID 39 (N): HA 4.937 4.937 4.863 0.074 RESID 39 (N): C 174.420 174.420 174.891 -0.471 RESID 39 (N): CA 53.242 53.242 53.992 -0.750 RESID 39 (N): CB 39.184 39.184 39.926 -0.742 RESID 39 (N): H 7.967 7.967 8.862 -0.895 RESID 40 (G): N 110.954 110.954 104.179 6.775 RESID 40 (G): C 172.869 172.869 171.763 1.106 RESID 40 (G): CA 45.774 45.774 45.518 0.256 RESID 40 (G): H 8.536 8.536 7.658 0.878 RESID 41 (Y): N 126.116 126.116 119.103 7.013 RESID 41 (Y): HA 5.242 5.242 5.444 -0.202 RESID 41 (Y): C 172.543 172.543 173.470 -0.927 RESID 41 (Y): CA 57.343 57.343 56.824 0.519 RESID 41 (Y): CB 44.523 44.523 43.902 0.621 RESID 41 (Y): H 8.745 8.745 8.267 0.478 RESID 42 (A): N 120.696 120.696 121.206 -0.510 RESID 42 (A): HA 5.957 5.957 5.315 0.642 RESID 42 (A): C 176.157 176.157 174.894 1.263 RESID 42 (A): CA 50.071 50.071 50.235 -0.164 RESID 42 (A): CB 24.628 24.628 23.098 1.530 RESID 42 (A): H 9.509 9.509 9.228 0.281 RESID 43 (V): N 120.797 120.797 121.962 -1.165 RESID 43 (V): HA 4.808 4.808 4.928 -0.120 RESID 43 (V): C 174.184 174.184 174.189 -0.005 RESID 43 (V): CA 57.765 57.765 58.338 -0.573 RESID 43 (V): CB 35.832 35.832 34.956 0.876 RESID 43 (V): H 9.009 9.009 8.870 0.139 RESID 44 (P): HA 4.293 4.293 4.675 -0.382 RESID 44 (P): C 175.112 175.112 175.958 -0.846 RESID 44 (P): CA 62.372 62.372 62.599 -0.227 RESID 44 (P): CB 32.388 32.388 32.077 0.311 RESID 45 (L): N 117.422 117.422 125.009 -7.587 RESID 45 (L): HA 4.105 4.105 4.326 -0.221 RESID 45 (L): C 175.115 175.115 176.390 -1.275 RESID 45 (L): CA 53.075 53.075 53.471 -0.396 RESID 45 (L): CB 44.323 44.323 43.358 0.965 RESID 45 (L): H 7.239 7.239 7.981 -0.742 RESID 46 (D): N 120.030 120.030 120.360 -0.330 RESID 46 (D): HA 4.648 4.648 4.741 -0.093 RESID 46 (D): C 175.048 175.048 175.487 -0.439 RESID 46 (D): CA 53.397 53.397 53.346 0.051 RESID 46 (D): CB 43.053 43.053 42.015 1.038 RESID 46 (D): H 7.998 7.998 8.414 -0.416 RESID 47 (N): N 120.126 120.126 120.442 -0.316 RESID 47 (N): HA 4.027 4.027 4.190 -0.163 RESID 47 (N): C 172.880 172.880 173.871 -0.991 RESID 47 (N): CA 54.059 54.059 54.519 -0.460 RESID 47 (N): CB 38.245 38.245 37.799 0.446 RESID 47 (N): H 8.182 8.182 8.839 -0.657 RESID 48 (V): N 118.757 118.757 117.896 0.861 RESID 48 (V): HA 4.513 4.513 4.923 -0.410 RESID 48 (V): C 174.644 174.644 174.828 -0.184 RESID 48 (V): CA 62.134 62.134 62.038 0.096 RESID 48 (V): CB 32.769 32.769 32.314 0.455 RESID 48 (V): H 7.875 7.875 7.676 0.199 RESID 49 (F): N 125.701 125.701 126.833 -1.132 RESID 49 (F): HA 5.141 5.141 5.555 -0.414 RESID 49 (F): C 174.588 174.588 174.643 -0.055 RESID 49 (F): CA 56.307 56.307 56.093 0.214 RESID 49 (F): CB 42.885 42.885 43.649 -0.764 RESID 49 (F): H 9.091 9.091 9.288 -0.197 RESID 50 (V): N 111.497 111.497 111.339 0.158 RESID 50 (V): HA 4.792 4.792 4.643 0.149 RESID 50 (V): C 175.105 175.105 174.249 0.856 RESID 50 (V): CA 58.748 58.748 60.108 -1.359 RESID 50 (V): CB 34.786 34.786 35.934 -1.148 RESID 50 (V): H 8.945 8.945 9.193 -0.248 RESID 51 (Y): N 118.900 118.900 125.686 -6.786 RESID 51 (Y): HA 5.153 5.153 5.042 0.111 RESID 51 (Y): C 174.963 174.963 174.708 0.255 RESID 51 (Y): CA 58.434 58.434 58.075 0.359 RESID 51 (Y): CB 40.458 40.458 38.657 1.801 RESID 51 (Y): H 9.307 9.307 8.858 0.449 RESID 52 (T): N 115.444 115.444 121.691 -6.247 RESID 52 (T): HA 4.646 4.646 4.496 0.150 RESID 52 (T): C 170.084 170.084 172.471 -2.387 RESID 52 (T): CA 59.514 59.514 59.584 -0.070 RESID 52 (T): CB 70.842 70.842 71.891 -1.048 RESID 52 (T): H 9.094 9.094 9.278 -0.184 RESID 53 (L): N 128.005 128.005 127.199 0.806 RESID 53 (L): HA 4.849 4.849 5.055 -0.206 RESID 53 (L): C 175.438 175.438 175.834 -0.396 RESID 53 (L): CA 53.344 53.344 53.673 -0.329 RESID 53 (L): CB 45.361 45.361 44.842 0.520 RESID 53 (L): H 8.769 8.769 8.441 0.328 RESID 54 (D): N 127.245 127.245 126.272 0.973 RESID 54 (D): HA 4.803 4.803 4.815 -0.012 RESID 54 (D): C 176.380 176.380 176.915 -0.535 RESID 54 (D): CA 52.635 52.635 53.477 -0.842 RESID 54 (D): CB 41.425 41.425 41.564 -0.139 RESID 54 (D): H 8.862 8.862 8.835 0.027 RESID 55 (I): N 123.723 123.723 124.658 -0.935 RESID 55 (I): HA 3.550 3.550 3.955 -0.405 RESID 55 (I): C 176.745 176.745 176.759 -0.014 RESID 55 (I): CA 64.418 64.418 62.364 2.054 RESID 55 (I): CB 37.910 37.910 37.123 0.787 RESID 55 (I): H 8.411 8.411 8.666 -0.255 RESID 56 (A): N 122.180 122.180 121.601 0.579 RESID 56 (A): HA 4.197 4.197 4.229 -0.032 RESID 56 (A): C 178.897 178.897 179.035 -0.138 RESID 56 (A): CA 54.531 54.531 54.287 0.244 RESID 56 (A): CB 18.680 18.680 19.305 -0.625 RESID 56 (A): H 8.176 8.176 7.887 0.289 RESID 57 (S): N 109.857 109.857 111.265 -1.408 RESID 57 (S): HA 4.494 4.494 4.602 -0.108 RESID 57 (S): C 176.008 176.008 175.185 0.823 RESID 57 (S): CA 58.195 58.195 58.499 -0.304 RESID 57 (S): CB 65.489 65.489 65.615 -0.126 RESID 57 (S): H 7.524 7.524 8.336 -0.812 RESID 58 (G): N 113.073 113.073 111.400 1.673 RESID 58 (G): C 173.226 173.226 173.775 -0.549 RESID 58 (G): CA 45.959 45.959 45.417 0.542 RESID 58 (G): H 8.529 8.529 8.298 0.231 RESID 59 (E): N 119.049 119.049 119.765 -0.716 RESID 59 (E): HA 4.358 4.358 4.521 -0.163 RESID 59 (E): C 175.149 175.149 175.722 -0.573 RESID 59 (E): CA 56.564 56.564 55.130 1.435 RESID 59 (E): CB 32.141 32.141 31.275 0.866 RESID 59 (E): H 7.716 7.716 7.886 -0.170 RESID 60 (I): N 123.022 123.022 124.747 -1.725 RESID 60 (I): HA 5.020 5.020 4.419 0.601 RESID 60 (I): C 175.430 175.430 176.116 -0.686 RESID 60 (I): CA 59.819 59.819 61.415 -1.596 RESID 60 (I): CB 38.821 38.821 38.320 0.501 RESID 60 (I): H 8.270 8.270 8.667 -0.397 RESID 61 (K): N 123.337 123.337 126.998 -3.661 RESID 61 (K): HA 4.784 4.784 4.946 -0.162 RESID 61 (K): C 173.959 173.959 174.189 -0.230 RESID 61 (K): CA 54.059 54.059 54.497 -0.438 RESID 61 (K): CB 35.950 35.950 35.825 0.125 RESID 61 (K): H 8.608 8.608 9.151 -0.543 RESID 62 (K): N 120.975 120.975 122.318 -1.343 RESID 62 (K): HA 5.009 5.009 5.141 -0.132 RESID 62 (K): C 176.663 176.663 176.274 0.389 RESID 62 (K): CA 55.296 55.296 55.768 -0.472 RESID 62 (K): CB 34.274 34.274 34.374 -0.100 RESID 62 (K): H 8.377 8.377 8.605 -0.228 RESID 63 (T): N 119.210 119.210 117.286 1.924 RESID 63 (T): HA 4.789 4.789 4.891 -0.102 RESID 63 (T): C 171.618 171.618 172.346 -0.728 RESID 63 (T): CA 60.560 60.560 60.415 0.145 RESID 63 (T): CB 70.354 70.354 70.756 -0.402 RESID 63 (T): H 9.161 9.161 9.201 -0.040 RESID 64 (R): N 123.382 123.382 120.850 2.532 RESID 64 (R): HA 4.334 4.334 4.768 -0.434 RESID 64 (R): C 176.315 176.315 174.662 1.653 RESID 64 (R): CA 56.264 56.264 54.894 1.370 RESID 64 (R): CB 31.797 31.797 31.702 0.095 RESID 64 (R): H 7.681 7.681 8.413 -0.732 RESID 65 (A): N 123.625 123.625 123.332 0.293 RESID 65 (A): HA 4.729 4.729 4.847 -0.118 RESID 65 (A): C 176.171 176.171 175.938 0.233 RESID 65 (A): CA 50.258 50.258 50.097 0.161 RESID 65 (A): CB 20.725 20.725 20.849 -0.124 RESID 65 (A): H 7.712 7.712 8.362 -0.650 RESID 66 (S): N 114.972 114.972 118.268 -3.296 RESID 66 (S): HA 4.431 4.431 4.404 0.027 RESID 66 (S): C 174.716 174.716 174.051 0.665 RESID 66 (S): CA 59.415 59.415 59.822 -0.407 RESID 66 (S): CB 64.509 64.509 64.398 0.111 RESID 66 (S): H 8.722 8.722 8.497 0.225 RESID 67 (Y): N 114.592 114.592 112.400 2.192 RESID 67 (Y): HA 5.009 5.009 5.208 -0.199 RESID 67 (Y): C 172.925 172.925 173.667 -0.742 RESID 67 (Y): CA 56.689 56.689 55.359 1.330 RESID 67 (Y): CB 41.056 41.056 39.895 1.161 RESID 67 (Y): H 6.904 6.904 7.149 -0.245 RESID 68 (I): N 118.500 118.500 117.938 0.562 RESID 68 (I): HA 5.028 5.028 4.398 0.630 RESID 68 (I): C 173.774 173.774 175.304 -1.530 RESID 68 (I): CA 59.757 59.757 60.700 -0.943 RESID 68 (I): CB 40.456 40.456 39.477 0.979 RESID 68 (I): H 8.740 8.740 8.702 0.038 RESID 69 (Y): N 128.743 128.743 125.384 3.359 RESID 69 (Y): HA 5.947 5.947 5.584 0.363 RESID 69 (Y): C 173.785 173.785 173.629 0.156 RESID 69 (Y): CA 55.555 55.555 56.757 -1.202 RESID 69 (Y): CB 43.769 43.769 43.297 0.471 RESID 69 (Y): H 9.214 9.214 8.751 0.463 RESID 70 (R): N 122.730 122.730 123.171 -0.441 RESID 70 (R): HA 5.215 5.215 5.818 -0.603 RESID 70 (R): C 172.672 172.672 174.252 -1.580 RESID 70 (R): CA 53.893 53.893 54.356 -0.463 RESID 70 (R): CB 34.568 34.568 35.113 -0.545 RESID 70 (R): H 8.670 8.670 9.053 -0.383 RESID 71 (E): N 115.712 115.712 119.279 -3.567 RESID 71 (E): HA 4.787 4.787 5.029 -0.242 RESID 71 (E): C 173.914 173.914 174.308 -0.394 RESID 71 (E): CA 54.946 54.946 55.143 -0.197 RESID 71 (E): CB 33.208 33.208 33.957 -0.749 RESID 71 (E): H 8.130 8.130 9.264 -1.134 RESID 72 (K): N 125.480 125.480 121.337 4.143 RESID 72 (K): HA 4.271 4.271 4.031 0.240 RESID 72 (K): C 176.524 176.524 175.545 0.979 RESID 72 (K): CA 56.247 56.247 54.925 1.322 RESID 72 (K): CB 32.695 32.695 33.159 -0.464 RESID 72 (K): H 8.631 8.631 8.504 0.127 RESID 73 (V): N 118.481 118.481 119.603 -1.122 RESID 73 (V): HA 4.605 4.605 4.607 -0.002 RESID 73 (V): C 174.990 174.990 174.900 0.090 RESID 73 (V): CA 59.921 59.921 59.939 -0.018 RESID 73 (V): CB 36.292 36.292 35.907 0.385 RESID 73 (V): H 8.097 8.097 7.934 0.163 RESID 74 (E): N 120.820 120.820 122.053 -1.233 RESID 74 (E): HA 4.208 4.208 4.414 -0.206 RESID 74 (E): C 177.494 177.494 176.398 1.096 RESID 74 (E): CA 59.862 59.862 57.228 2.634 RESID 74 (E): CB 31.060 31.060 30.304 0.756 RESID 74 (E): H 8.321 8.321 8.766 -0.445 RESID 75 (K): N 117.911 117.911 119.489 -1.578 RESID 75 (K): HA 5.233 5.233 5.089 0.144 RESID 75 (K): C 175.100 175.100 175.135 -0.035 RESID 75 (K): CA 55.133 55.133 55.110 0.023 RESID 75 (K): CB 36.248 36.248 34.861 1.387 RESID 75 (K): H 7.897 7.897 7.564 0.333 RESID 76 (L): N 116.247 116.247 123.789 -7.542 RESID 76 (L): HA 4.502 4.502 4.686 -0.184 RESID 76 (L): C 174.565 174.565 174.393 0.172 RESID 76 (L): CA 52.510 52.510 53.625 -1.115 RESID 76 (L): CB 45.587 45.587 47.470 -1.883 RESID 76 (L): H 8.211 8.211 8.890 -0.679 RESID 77 (I): N 119.377 119.377 121.356 -1.979 RESID 77 (I): HA 4.515 4.515 4.833 -0.318 RESID 77 (I): C 174.611 174.611 174.343 0.268 RESID 77 (I): CA 59.306 59.306 60.061 -0.755 RESID 77 (I): CB 37.990 37.990 40.131 -2.141 RESID 77 (I): H 9.119 9.119 9.021 0.098 RESID 78 (E): N 126.373 126.373 128.286 -1.913 RESID 78 (E): HA 4.984 4.984 5.163 -0.179 RESID 78 (E): C 175.253 175.253 175.321 -0.068 RESID 78 (E): CA 54.562 54.562 54.762 -0.200 RESID 78 (E): CB 32.412 32.412 32.185 0.227 RESID 78 (E): H 9.290 9.290 8.878 0.412 RESID 79 (I): N 131.308 131.308 127.992 3.316 RESID 79 (I): HA 4.494 4.494 4.685 -0.191 RESID 79 (I): C 174.702 174.702 174.601 0.101 RESID 79 (I): CA 60.736 60.736 60.255 0.481 RESID 79 (I): CB 39.745 39.745 40.103 -0.358 RESID 79 (I): H 9.425 9.425 9.017 0.408 RESID 80 (K): N 127.244 127.244 127.000 0.244 RESID 80 (K): HA 4.706 4.706 5.069 -0.363 RESID 80 (K): C 175.915 175.915 175.538 0.377 RESID 80 (K): CA 55.745 55.745 55.051 0.694 RESID 80 (K): CB 33.514 33.514 35.053 -1.539 RESID 80 (K): H 8.694 8.694 8.773 -0.079 RESID 81 (L): N 122.828 122.828 124.012 -1.184 RESID 81 (L): HA 5.339 5.339 5.131 0.208 RESID 81 (L): C 180.194 180.194 178.143 2.051 RESID 81 (L): CA 53.341 53.341 53.274 0.067 RESID 81 (L): CB 43.783 43.783 45.042 -1.259 RESID 81 (L): H 8.525 8.525 9.172 -0.647 RESID 82 (S): N 120.136 120.136 118.387 1.749 RESID 82 (S): HA 4.136 4.136 4.213 -0.077 RESID 82 (S): C 174.725 174.725 175.780 -1.055 RESID 82 (S): CA 61.236 61.236 61.154 0.083 RESID 82 (S): CB 62.671 62.671 63.133 -0.462 RESID 82 (S): H 9.685 9.685 8.893 0.792 RESID 83 (S): N 113.367 113.367 114.835 -1.468 RESID 83 (S): HA 4.285 4.285 4.425 -0.140 RESID 83 (S): C 175.532 175.532 175.574 -0.042 RESID 83 (S): CA 57.503 57.503 58.655 -1.152 RESID 83 (S): CB 63.300 63.300 63.594 -0.294 RESID 83 (S): H 7.569 7.569 8.255 -0.686 RESID 84 (G): N 109.143 109.143 109.772 -0.629 RESID 84 (G): C 173.852 173.852 173.940 -0.088 RESID 84 (G): CA 44.914 44.914 45.085 -0.171 RESID 84 (G): H 8.071 8.071 7.862 0.209 RESID 85 (Y): N 119.419 119.419 122.306 -2.887 RESID 85 (Y): HA 4.666 4.666 4.578 0.088 RESID 85 (Y): C 173.825 173.825 174.003 -0.178 RESID 85 (Y): CA 57.055 57.055 57.950 -0.895 RESID 85 (Y): CB 39.769 39.769 40.160 -0.391 RESID 85 (Y): H 6.740 6.740 7.667 -0.927 RESID 86 (S): N 115.074 115.074 117.710 -2.636 RESID 86 (S): HA 5.298 5.298 5.336 -0.038 RESID 86 (S): C 172.621 172.621 172.395 0.226 RESID 86 (S): CA 56.852 56.852 56.471 0.381 RESID 86 (S): CB 65.893 65.893 66.233 -0.340 RESID 86 (S): H 8.166 8.166 7.439 0.727 RESID 87 (L): N 124.037 124.037 123.692 0.345 RESID 87 (L): HA 4.546 4.546 4.674 -0.128 RESID 87 (L): C 172.624 172.624 175.030 -2.406 RESID 87 (L): CA 54.054 54.054 54.204 -0.150 RESID 87 (L): CB 45.297 45.297 46.564 -1.267 RESID 87 (L): H 8.874 8.874 9.001 -0.127 RESID 88 (K): N 126.211 126.211 125.565 0.646 RESID 88 (K): HA 5.377 5.377 5.044 0.333 RESID 88 (K): C 175.184 175.184 175.262 -0.078 RESID 88 (K): CA 55.626 55.626 55.373 0.253 RESID 88 (K): CB 33.740 33.740 32.931 0.809 RESID 88 (K): H 8.681 8.681 8.597 0.084 RESID 89 (V): N 113.995 113.995 119.504 -5.509 RESID 89 (V): HA 5.316 5.316 5.015 0.301 RESID 89 (V): C 174.931 174.931 174.675 0.256 RESID 89 (V): CA 57.727 57.727 58.881 -1.154 RESID 89 (V): CB 37.167 37.167 36.111 1.056 RESID 89 (V): H 8.614 8.614 9.026 -0.412 RESID 90 (T): N 110.896 110.896 114.024 -3.128 RESID 90 (T): HA 4.356 4.356 4.641 -0.285 RESID 90 (T): C 173.950 173.950 175.190 -1.240 RESID 90 (T): CA 60.794 60.794 59.920 0.874 RESID 90 (T): CB 67.685 67.685 68.282 -0.598 RESID 90 (T): H 8.329 8.329 8.172 0.157 RESID 91 (P): HA 4.148 4.148 4.244 -0.096 RESID 91 (P): C 176.265 176.265 178.101 -1.836 RESID 91 (P): CA 66.409 66.409 65.053 1.356 RESID 91 (P): CB 32.068 32.068 31.483 0.585 RESID 92 (S): N 106.310 106.310 111.342 -5.032 RESID 92 (S): HA 4.469 4.469 4.367 0.102 RESID 92 (S): C 173.883 173.883 174.462 -0.579 RESID 92 (S): CA 57.301 57.301 58.162 -0.861 RESID 92 (S): CB 63.470 63.470 62.599 0.872 RESID 92 (S): H 7.636 7.636 8.186 -0.550 RESID 93 (H): N 127.779 127.779 123.487 4.292 RESID 93 (H): HA 4.383 4.383 4.976 -0.593 RESID 93 (H): C 173.836 173.836 173.063 0.773 RESID 93 (H): CA 55.722 55.722 53.456 2.266 RESID 93 (H): CB 33.069 33.069 30.338 2.731 RESID 93 (H): H 8.035 8.035 7.629 0.406 RESID 94 (P): HA 4.266 4.266 4.330 -0.064 RESID 94 (P): C 175.370 175.370 175.419 -0.049 RESID 94 (P): CA 62.587 62.587 63.144 -0.557 RESID 94 (P): CB 32.600 32.600 32.036 0.564 RESID 95 (V): N 127.151 127.151 122.075 5.076 RESID 95 (V): HA 4.364 4.364 4.228 0.136 RESID 95 (V): C 174.196 174.196 175.794 -1.598 RESID 95 (V): CA 61.493 61.493 60.505 0.988 RESID 95 (V): CB 34.238 34.238 33.857 0.381 RESID 95 (V): H 9.618 9.618 8.590 1.028 RESID 96 (L): N 130.214 130.214 127.244 2.970 RESID 96 (L): HA 3.929 3.929 4.128 -0.199 RESID 96 (L): C 174.013 174.013 175.100 -1.087 RESID 96 (L): CA 54.977 54.977 54.290 0.687 RESID 96 (L): CB 40.168 40.168 41.482 -1.314 RESID 96 (L): H 8.563 8.563 8.515 0.048 RESID 97 (L): N 128.193 128.193 126.774 1.419 RESID 97 (L): HA 5.549 5.549 5.112 0.437 RESID 97 (L): C 176.507 176.507 175.175 1.332 RESID 97 (L): CA 52.530 52.530 53.368 -0.838 RESID 97 (L): CB 45.894 45.894 45.799 0.095 RESID 97 (L): H 8.817 8.817 8.909 -0.092 RESID 98 (F): N 118.850 118.850 122.698 -3.848 RESID 98 (F): HA 4.825 4.825 5.000 -0.175 RESID 98 (F): C 175.879 175.879 174.665 1.214 RESID 98 (F): CA 56.573 56.573 56.884 -0.311 RESID 98 (F): CB 39.816 39.816 40.449 -0.633 RESID 98 (F): H 8.029 8.029 8.566 -0.537 RESID 99 (R): N 131.780 131.780 127.794 3.986 RESID 99 (R): HA 4.349 4.349 4.334 0.015 RESID 99 (R): C 173.886 173.886 174.289 -0.403 RESID 99 (R): CA 55.670 55.670 55.252 0.418 RESID 99 (R): CB 31.427 31.427 30.702 0.725 RESID 99 (R): H 8.293 8.293 7.900 0.393 RESID 100 (D): N 122.005 122.005 116.715 5.290 RESID 100 (D): HA 4.140 4.140 4.140 0.000 RESID 100 (D): C 174.790 174.790 175.184 -0.394 RESID 100 (D): CA 54.491 54.491 55.106 -0.615 RESID 100 (D): CB 39.085 39.085 40.712 -1.627 RESID 100 (D): H 8.079 8.079 7.992 0.087 RESID 101 (G): N 104.639 104.639 103.358 1.281 RESID 101 (G): C 172.482 172.482 172.231 0.251 RESID 101 (G): CA 43.322 43.322 43.932 -0.610 RESID 101 (G): H 5.574 5.574 6.760 -1.186 RESID 102 (L): N 120.747 120.747 121.102 -0.355 RESID 102 (L): HA 4.612 4.612 4.287 0.325 RESID 102 (L): C 177.127 177.127 176.584 0.543 RESID 102 (L): CA 55.166 55.166 55.783 -0.617 RESID 102 (L): CB 41.706 41.706 41.161 0.545 RESID 102 (L): H 8.180 8.180 8.586 -0.406 RESID 103 (Q): N 122.509 122.509 121.154 1.355 RESID 103 (Q): HA 4.365 4.365 4.503 -0.138 RESID 103 (Q): C 173.389 173.389 173.583 -0.194 RESID 103 (Q): CA 54.601 54.601 53.885 0.716 RESID 103 (Q): CB 33.163 33.163 31.545 1.618 RESID 103 (Q): H 8.769 8.769 8.261 0.508 RESID 104 (W): N 123.852 123.852 122.824 1.028 RESID 104 (W): HA 5.022 5.022 5.426 -0.404 RESID 104 (W): C 176.621 176.621 175.935 0.686 RESID 104 (W): CA 55.603 55.603 56.191 -0.588 RESID 104 (W): CB 29.791 29.791 30.999 -1.208 RESID 104 (W): H 8.424 8.424 8.682 -0.258 RESID 105 (V): N 128.055 128.055 124.194 3.861 RESID 105 (V): HA 4.619 4.619 4.604 0.015 RESID 105 (V): C 173.117 173.117 174.199 -1.082 RESID 105 (V): CA 59.144 59.144 58.548 0.596 RESID 105 (V): CB 36.577 36.577 35.403 1.174 RESID 105 (V): H 9.514 9.514 9.127 0.387 RESID 106 (P): HA 4.073 4.073 4.615 -0.542 RESID 106 (P): C 177.975 177.975 177.890 0.085 RESID 106 (P): CA 63.186 63.186 62.543 0.643 RESID 106 (P): CB 32.288 32.288 32.031 0.257 RESID 107 (A): N 126.217 126.217 128.412 -2.195 RESID 107 (A): HA 3.912 3.912 3.936 -0.024 RESID 107 (A): C 178.663 178.663 178.861 -0.198 RESID 107 (A): CA 55.744 55.744 54.747 0.997 RESID 107 (A): CB 19.902 19.902 18.523 1.379 RESID 107 (A): H 8.580 8.580 8.410 0.170 RESID 108 (A): N 114.533 114.533 118.962 -4.429 RESID 108 (A): HA 3.943 3.943 4.092 -0.149 RESID 108 (A): C 178.282 178.282 178.725 -0.443 RESID 108 (A): CA 54.047 54.047 54.030 0.017 RESID 108 (A): CB 19.190 19.190 18.976 0.214 RESID 108 (A): H 8.445 8.445 7.623 0.822 RESID 109 (E): N 115.391 115.391 115.823 -0.432 RESID 109 (E): HA 4.238 4.238 4.427 -0.189 RESID 109 (E): C 176.332 176.332 176.960 -0.628 RESID 109 (E): CA 55.541 55.541 55.742 -0.201 RESID 109 (E): CB 30.400 30.400 31.054 -0.654 RESID 109 (E): H 8.442 8.442 8.209 0.233 RESID 110 (V): N 123.841 123.841 120.837 3.004 RESID 110 (V): HA 3.702 3.702 3.908 -0.206 RESID 110 (V): C 174.370 174.370 175.582 -1.212 RESID 110 (V): CA 63.731 63.731 63.529 0.202 RESID 110 (V): CB 31.337 31.337 32.507 -1.170 RESID 110 (V): H 7.415 7.415 7.372 0.043 RESID 111 (K): N 127.429 127.429 125.138 2.291 RESID 111 (K): HA 4.859 4.859 4.819 0.040 RESID 111 (K): C 173.545 173.545 173.898 -0.353 RESID 111 (K): CA 52.966 52.966 52.516 0.450 RESID 111 (K): CB 33.950 33.950 32.754 1.196 RESID 111 (K): H 9.357 9.357 9.175 0.182 RESID 112 (P): HA 3.947 3.947 4.344 -0.397 RESID 112 (P): C 177.352 177.352 177.464 -0.112 RESID 112 (P): CA 63.794 63.794 64.315 -0.521 RESID 112 (P): CB 30.987 30.987 31.153 -0.166 RESID 113 (G): N 114.201 114.201 113.716 0.485 RESID 113 (G): C 175.631 175.631 174.635 0.996 RESID 113 (G): CA 45.040 45.040 44.679 0.361 RESID 113 (G): H 8.959 8.959 8.678 0.281 RESID 114 (D): N 120.196 120.196 121.785 -1.589 RESID 114 (D): HA 4.793 4.793 4.677 0.116 RESID 114 (D): C 174.294 174.294 175.605 -1.311 RESID 114 (D): CA 55.690 55.690 54.954 0.736 RESID 114 (D): CB 42.859 42.859 41.725 1.134 RESID 114 (D): H 7.969 7.969 7.761 0.208 RESID 115 (V): N 118.255 118.255 117.635 0.620 RESID 115 (V): HA 4.633 4.633 4.919 -0.286 RESID 115 (V): C 174.847 174.847 175.544 -0.697 RESID 115 (V): CA 61.329 61.329 60.126 1.203 RESID 115 (V): CB 34.050 34.050 31.838 2.212 RESID 115 (V): H 9.226 9.226 8.525 0.701 RESID 116 (V): N 126.711 126.711 128.186 -1.475 RESID 116 (V): HA 4.610 4.610 4.603 0.007 RESID 116 (V): C 175.688 175.688 175.769 -0.081 RESID 116 (V): CA 60.962 60.962 60.943 0.019 RESID 116 (V): CB 33.333 33.333 33.228 0.105 RESID 116 (V): H 8.953 8.953 9.156 -0.203 RESID 117 (V): N 127.277 127.277 125.899 1.378 RESID 117 (V): HA 4.421 4.421 4.628 -0.207 RESID 117 (V): C 175.254 175.254 175.986 -0.732 RESID 117 (V): CA 62.522 62.522 62.270 0.252 RESID 117 (V): CB 32.997 32.997 31.961 1.036 RESID 117 (V): H 8.095 8.095 8.715 -0.620 RESID 118 (G): N 114.178 114.178 113.526 0.652 RESID 118 (G): C 172.131 172.131 171.926 0.205 RESID 118 (G): CA 43.859 43.859 45.796 -1.937 RESID 118 (G): H 8.672 8.672 9.049 -0.377 RESID 119 (V): N 115.050 115.050 119.139 -4.089 RESID 119 (V): HA 4.710 4.710 4.256 0.454 RESID 119 (V): C 176.094 176.094 174.217 1.877 RESID 119 (V): CA 59.556 59.556 60.160 -0.604 RESID 119 (V): CB 33.825 33.825 35.428 -1.603 RESID 119 (V): H 8.878 8.878 8.107 0.771 RESID 120 (R): N 122.088 122.088 124.640 -2.552 RESID 120 (R): HA 4.083 4.083 4.186 -0.103 RESID 120 (R): CA 57.109 57.109 56.742 0.367 RESID 120 (R): CB 30.333 30.333 28.910 1.423 RESID 120 (R): H 8.074 8.074 8.747 -0.673 RESID 122 (E): HA 3.847 3.847 4.101 -0.254 RESID 122 (E): C 177.588 177.588 178.756 -1.168 RESID 122 (E): CA 58.484 58.484 58.619 -0.135 RESID 122 (E): CB 29.328 29.328 28.907 0.421 RESID 123 (V): N 117.684 117.684 121.306 -3.622 RESID 123 (V): HA 3.552 3.552 3.856 -0.304 RESID 123 (V): C 176.621 176.621 177.629 -1.008 RESID 123 (V): CA 64.512 64.512 65.130 -0.618 RESID 123 (V): CB 31.373 31.373 32.156 -0.783 RESID 123 (V): H 7.478 7.478 7.516 -0.038 RESID 124 (L): HA 3.541 3.541 3.991 -0.450 RESID 124 (L): CA 56.172 56.172 57.347 -1.175 RESID 124 (L): CB 41.018 41.018 41.062 -0.044 RESID 125 (R): N 115.731 115.731 115.912 -0.181 RESID 125 (R): HA 4.079 4.079 4.262 -0.183 RESID 125 (R): CA 56.395 56.395 56.860 -0.465 RESID 125 (R): CB 30.616 30.616 30.643 -0.027 RESID 125 (R): H 7.309 7.309 7.676 -0.367 RESID 128 (I): HA 4.259 4.259 4.161 0.098 RESID 128 (I): C 175.364 175.364 174.886 0.478 RESID 128 (I): CA 60.258 60.258 59.845 0.413 RESID 128 (I): CB 39.468 39.468 40.511 -1.043 RESID 129 (I): N 124.348 124.348 125.751 -1.403 RESID 129 (I): HA 4.134 4.134 4.180 -0.046 RESID 129 (I): C 175.405 175.405 175.317 0.088 RESID 129 (I): CA 61.037 61.037 60.503 0.534 RESID 129 (I): CB 38.665 38.665 38.122 0.543 RESID 129 (I): H 8.144 8.144 8.409 -0.265 RESID 130 (S): N 119.415 119.415 123.384 -3.969 RESID 130 (S): HA 4.556 4.556 4.419 0.137 RESID 130 (S): C 173.783 173.783 174.202 -0.419 RESID 130 (S): CA 57.557 57.557 58.377 -0.820 RESID 130 (S): CB 64.702 64.702 63.612 1.089 RESID 130 (S): H 8.042 8.042 8.549 -0.507 RESID 131 (K): N 122.113 122.113 125.761 -3.648 RESID 131 (K): HA 4.251 4.251 4.225 0.026 RESID 131 (K): CA 57.112 57.112 56.640 0.472 RESID 131 (K): CB 33.030 33.030 32.517 0.513 RESID 131 (K): H 8.188 8.188 8.383 -0.195 RESID 132 (G): N 110.137 110.137 110.309 -0.172 RESID 132 (G): C 173.028 173.028 173.920 -0.892 RESID 132 (G): CA 45.721 45.721 45.242 0.479 RESID 132 (G): H 8.434 8.434 8.736 -0.302 RESID 133 (E): N 121.480 121.480 119.512 1.968 RESID 133 (E): HA 4.260 4.260 4.603 -0.343 RESID 133 (E): C 175.341 175.341 174.676 0.665 RESID 133 (E): CA 55.948 55.948 55.493 0.455 RESID 133 (E): CB 30.426 30.426 32.193 -1.766 RESID 133 (E): H 7.586 7.586 8.071 -0.485 RESID 134 (L): HA 4.506 4.506 4.894 -0.388 RESID 134 (L): C 175.688 175.688 175.217 0.471 RESID 134 (L): CA 54.483 54.483 53.944 0.539 RESID 134 (L): CB 42.588 42.588 45.488 -2.900 RESID 135 (E): N 122.400 122.400 120.349 2.051 RESID 135 (E): HA 4.086 4.086 4.453 -0.367 RESID 135 (E): C 173.258 173.258 174.448 -1.190 RESID 135 (E): CA 54.246 54.246 54.934 -0.688 RESID 135 (E): CB 33.148 33.148 33.821 -0.673 RESID 135 (E): H 8.459 8.459 8.538 -0.079 RESID 136 (F): N 123.681 123.681 117.590 6.091 RESID 136 (F): HA 4.888 4.888 5.640 -0.752 RESID 136 (F): C 175.369 175.369 174.337 1.032 RESID 136 (F): CA 55.810 55.810 55.532 0.278 RESID 136 (F): CB 39.621 39.621 41.970 -2.349 RESID 136 (F): H 8.176 8.176 7.964 0.212 RESID 137 (H): N 124.198 124.198 119.045 5.153 RESID 137 (H): HA 4.656 4.656 4.952 -0.296 RESID 137 (H): C 174.401 174.401 174.237 0.164 RESID 137 (H): CA 54.621 54.621 55.250 -0.629 RESID 137 (H): CB 34.658 34.658 33.078 1.580 RESID 137 (H): H 9.385 9.385 9.287 0.098 RESID 138 (E): N 125.695 125.695 124.954 0.741 RESID 138 (E): HA 4.596 4.596 4.832 -0.236 RESID 138 (E): C 176.395 176.395 176.053 0.342 RESID 138 (E): CA 56.986 56.986 55.270 1.716 RESID 138 (E): CB 31.092 31.092 30.849 0.243 RESID 138 (E): H 8.687 8.687 8.902 -0.215 RESID 139 (V): N 125.638 125.638 127.322 -1.684 RESID 139 (V): HA 4.041 4.041 4.088 -0.047 RESID 139 (V): C 176.776 176.776 175.728 1.048 RESID 139 (V): CA 63.541 63.541 63.828 -0.287 RESID 139 (V): CB 31.861 31.861 31.012 0.849 RESID 139 (V): H 9.167 9.167 8.756 0.411 RESID 140 (S): N 127.375 127.375 123.327 4.048 RESID 140 (S): HA 4.505 4.505 4.424 0.081 RESID 140 (S): C 174.469 174.469 174.643 -0.174 RESID 140 (S): CA 59.725 59.725 59.443 0.282 RESID 140 (S): CB 64.262 64.262 63.642 0.620 RESID 140 (S): H 9.574 9.574 9.068 0.506 RESID 141 (S): N 112.596 112.596 113.343 -0.747 RESID 141 (S): HA 4.499 4.499 4.732 -0.233 RESID 141 (S): C 171.496 171.496 172.068 -0.572 RESID 141 (S): CA 58.020 58.020 58.113 -0.093 RESID 141 (S): CB 64.809 64.809 65.061 -0.252 RESID 141 (S): H 7.633 7.633 7.592 0.041 RESID 142 (V): N 120.003 120.003 117.783 2.220 RESID 142 (V): HA 5.085 5.085 5.333 -0.248 RESID 142 (V): C 174.988 174.988 174.447 0.541 RESID 142 (V): CA 61.126 61.126 60.177 0.949 RESID 142 (V): CB 35.465 35.465 35.917 -0.452 RESID 142 (V): H 8.332 8.332 8.370 -0.038 RESID 143 (R): N 122.539 122.539 122.038 0.501 RESID 143 (R): HA 4.728 4.728 4.716 0.012 RESID 143 (R): C 173.524 173.524 174.072 -0.548 RESID 143 (R): CA 54.768 54.768 54.688 0.080 RESID 143 (R): CB 33.835 33.835 33.758 0.077 RESID 143 (R): H 8.437 8.437 8.714 -0.277 RESID 144 (I): N 122.940 122.940 123.404 -0.464 RESID 144 (I): HA 4.741 4.741 4.822 -0.081 RESID 144 (I): C 176.564 176.564 176.445 0.119 RESID 144 (I): CA 60.667 60.667 61.468 -0.801 RESID 144 (I): CB 38.329 38.329 38.742 -0.414 RESID 144 (I): H 8.398 8.398 8.531 -0.133 RESID 145 (I): N 122.362 122.362 123.407 -1.045 RESID 145 (I): HA 4.671 4.671 4.812 -0.141 RESID 145 (I): C 175.094 175.094 174.473 0.621 RESID 145 (I): CA 59.016 59.016 58.989 0.027 RESID 145 (I): CB 41.387 41.387 42.307 -0.920 RESID 145 (I): H 9.176 9.176 9.056 0.120 RESID 146 (D): N 122.990 122.990 122.458 0.532 RESID 146 (D): HA 4.560 4.560 5.098 -0.538 RESID 146 (D): C 175.190 175.190 175.166 0.024 RESID 146 (D): CA 55.437 55.437 53.163 2.274 RESID 146 (D): CB 41.088 41.088 40.152 0.936 RESID 146 (D): H 8.390 8.390 8.532 -0.142 RESID 147 (Y): N 125.108 125.108 124.737 0.371 RESID 147 (Y): HA 4.520 4.520 4.446 0.074 RESID 147 (Y): C 174.060 174.060 175.701 -1.641 RESID 147 (Y): CA 59.911 59.911 59.118 0.793 RESID 147 (Y): CB 42.677 42.677 39.314 3.363 RESID 147 (Y): H 8.396 8.396 7.953 0.443 RESID 148 (N): N 118.814 118.814 117.657 1.157 RESID 148 (N): HA 4.491 4.491 4.398 0.093 RESID 148 (N): C 173.649 173.649 173.439 0.210 RESID 148 (N): CA 53.953 53.953 54.490 -0.537 RESID 148 (N): CB 37.436 37.436 37.250 0.186 RESID 148 (N): H 8.863 8.863 8.201 0.662 RESID 149 (N): N 116.893 116.893 115.818 1.075 RESID 149 (N): HA 4.122 4.122 4.823 -0.701 RESID 149 (N): C 173.934 173.934 173.818 0.116 RESID 149 (N): CA 51.636 51.636 51.756 -0.120 RESID 149 (N): CB 40.339 40.339 41.160 -0.821 RESID 149 (N): H 7.585 7.585 7.730 -0.145 RESID 150 (W): N 120.709 120.709 120.174 0.535 RESID 150 (W): HA 4.678 4.678 5.099 -0.421 RESID 150 (W): C 177.334 177.334 176.227 1.107 RESID 150 (W): CA 57.233 57.233 58.114 -0.881 RESID 150 (W): CB 31.258 31.258 30.081 1.177 RESID 150 (W): H 9.263 9.263 8.331 0.932 RESID 151 (V): N 123.128 123.128 114.329 8.799 RESID 151 (V): HA 4.979 4.979 5.298 -0.319 RESID 151 (V): C 174.470 174.470 174.406 0.064 RESID 151 (V): CA 59.841 59.841 59.525 0.316 RESID 151 (V): CB 33.993 33.993 35.214 -1.221 RESID 151 (V): H 9.823 9.823 9.286 0.537 RESID 152 (Y): N 116.381 116.381 120.349 -3.968 RESID 152 (Y): HA 5.641 5.641 5.785 -0.144 RESID 152 (Y): C 175.174 175.174 173.751 1.423 RESID 152 (Y): CA 56.937 56.937 54.810 2.127 RESID 152 (Y): CB 46.572 46.572 42.288 4.285 RESID 152 (Y): H 8.845 8.845 9.350 -0.505 RESID 153 (D): N 115.132 115.132 121.091 -5.959 RESID 153 (D): HA 4.942 4.942 5.038 -0.096 RESID 153 (D): CA 53.483 53.483 53.744 -0.261 RESID 153 (D): CB 45.493 45.493 45.596 -0.103 RESID 153 (D): H 9.159 9.159 8.993 0.166 RESID 154 (L): N 125.403 125.403 126.007 -0.604 RESID 154 (L): HA 4.769 4.769 4.535 0.234 RESID 154 (L): C 174.350 174.350 174.728 -0.378 RESID 154 (L): CA 53.766 53.766 54.205 -0.439 RESID 154 (L): CB 44.007 44.007 43.653 0.354 RESID 154 (L): H 7.726 7.726 8.968 -1.242 RESID 155 (V): N 123.814 123.814 126.100 -2.286 RESID 155 (V): HA 3.325 3.325 4.183 -0.858 RESID 155 (V): C 171.326 171.326 174.257 -2.931 RESID 155 (V): CA 65.594 65.594 61.718 3.876 RESID 155 (V): CB 31.323 31.323 32.131 -0.808 RESID 155 (V): H 7.987 7.987 8.701 -0.714 RESID 156 (I): N 129.817 129.817 127.368 2.449 RESID 156 (I): HA 4.590 4.590 4.595 -0.005 RESID 156 (I): CA 56.221 56.221 57.014 -0.793 RESID 156 (I): CB 37.152 37.152 38.884 -1.732 RESID 156 (I): H 8.405 8.405 8.425 -0.020 RESID 157 (P): HA 3.960 3.960 3.978 -0.018 RESID 157 (P): C 177.753 177.753 177.711 0.042 RESID 157 (P): CA 64.867 64.867 64.114 0.753 RESID 157 (P): CB 32.242 32.242 32.111 0.131 RESID 158 (E): N 114.041 114.041 117.982 -3.941 RESID 158 (E): HA 3.798 3.798 4.237 -0.439 RESID 158 (E): C 177.331 177.331 176.874 0.457 RESID 158 (E): CA 60.352 60.352 58.612 1.740 RESID 158 (E): CB 29.790 29.790 30.017 -0.227 RESID 158 (E): H 8.514 8.514 8.736 -0.222 RESID 159 (T): HA 4.293 4.293 4.531 -0.238 RESID 159 (T): CA 61.164 61.164 61.270 -0.106 RESID 159 (T): CB 69.357 69.357 70.507 -1.150 RESID 160 (H): HA 4.558 4.558 4.305 0.253 RESID 160 (H): CA 56.471 56.471 58.050 -1.579 RESID 160 (H): CB 26.949 26.949 27.373 -0.424 RESID 161 (N): N 112.009 112.009 112.663 -0.654 RESID 161 (N): HA 5.495 5.495 5.532 -0.037 RESID 161 (N): C 172.784 172.784 173.014 -0.230 RESID 161 (N): CA 53.627 53.627 52.618 1.009 RESID 161 (N): CB 43.014 43.014 42.943 0.071 RESID 161 (N): H 7.409 7.409 7.685 -0.276 RESID 162 (F): N 117.936 117.936 114.889 3.047 RESID 162 (F): HA 5.669 5.669 5.190 0.479 RESID 162 (F): C 172.062 172.062 172.964 -0.902 RESID 162 (F): CA 55.767 55.767 56.297 -0.530 RESID 162 (F): CB 42.015 42.015 41.857 0.158 RESID 162 (F): H 9.122 9.122 9.121 0.001 RESID 163 (I): N 118.944 118.944 120.902 -1.958 RESID 163 (I): HA 4.525 4.525 4.620 -0.095 RESID 163 (I): C 175.944 175.944 175.721 0.223 RESID 163 (I): CA 60.419 60.419 59.482 0.937 RESID 163 (I): CB 39.099 39.099 40.485 -1.386 RESID 163 (I): H 8.138 8.138 7.841 0.297 RESID 164 (A): N 130.875 130.875 128.621 2.254 RESID 164 (A): HA 4.626 4.626 4.898 -0.272 RESID 164 (A): C 176.524 176.524 176.590 -0.066 RESID 164 (A): CA 50.869 50.869 49.453 1.417 RESID 164 (A): CB 18.245 18.245 18.896 -0.651 RESID 164 (A): H 8.855 8.855 8.656 0.199 RESID 165 (P): HA 4.055 4.055 4.299 -0.244 RESID 165 (P): C 175.696 175.696 177.208 -1.512 RESID 165 (P): CA 65.412 65.412 64.891 0.521 RESID 165 (P): CB 31.471 31.471 31.720 -0.249 RESID 166 (N): N 110.242 110.242 114.744 -4.502 RESID 166 (N): HA 4.406 4.406 4.466 -0.060 RESID 166 (N): C 175.829 175.829 175.662 0.167 RESID 166 (N): CA 51.700 51.700 53.516 -1.816 RESID 166 (N): CB 36.810 36.810 38.102 -1.292 RESID 166 (N): H 7.110 7.110 8.290 -1.180 RESID 167 (G): N 107.896 107.896 107.903 -0.007 RESID 167 (G): C 174.016 174.016 173.367 0.649 RESID 167 (G): CA 44.914 44.914 45.534 -0.620 RESID 167 (G): H 8.382 8.382 7.979 0.403 RESID 168 (L): N 118.313 118.313 121.534 -3.221 RESID 168 (L): HA 4.056 4.056 4.205 -0.149 RESID 168 (L): C 175.183 175.183 176.786 -1.603 RESID 168 (L): CA 55.870 55.870 54.784 1.086 RESID 168 (L): CB 40.912 40.912 42.348 -1.436 RESID 168 (L): H 7.253 7.253 7.452 -0.199 RESID 169 (V): HA 4.140 4.140 4.268 -0.128 RESID 169 (V): C 175.014 175.014 175.228 -0.214 RESID 169 (V): CA 62.028 62.028 62.797 -0.770 RESID 169 (V): CB 31.514 31.514 31.586 -0.072 RESID 170 (L): N 130.247 130.247 125.155 5.092 RESID 170 (L): HA 4.730 4.730 4.877 -0.147 RESID 170 (L): CA 53.221 53.221 52.657 0.564 RESID 170 (L): CB 41.853 41.853 44.537 -2.684 RESID 170 (L): H 8.994 8.994 8.708 0.286 RESID 171 (H): HA 4.565 4.565 4.993 -0.428 RESID 171 (H): CA 55.528 55.528 52.909 2.619 RESID 172 (N): N 125.325 125.325 117.806 7.519 RESID 172 (N): HA 4.714 4.714 4.873 -0.159 RESID 172 (N): CA 55.849 55.849 51.855 3.994 RESID 172 (N): H 7.857 7.857 8.276 -0.419 N HA C CA CB H RESID 3 (A): -4.979 -0.255 0.349 0.194 2.309 -0.372 RESID 4 (R): -6.675 -0.061 -5.176 -0.816 1.785 -1.075 RESID 5 (D): -0.812 -0.125 -0.356 -1.790 -1.157 0.692 RESID 6 (T): 2.041 -0.525 -1.147 0.941 0.166 0.127 RESID 7 (E): 4.621 -0.432 0.049 0.662 0.048 -0.452 RESID 8 (V): -3.348 -0.014 0.078 -0.669 -0.610 0.162 RESID 9 (Y): -4.548 -0.019 0.349 0.180 -0.069 -1.719 RESID 10 (Y): 2.728 0.706 -0.929 -0.036 -0.305 -0.109 RESID 11 (E): -0.459 0.344 0.514 -1.662 -0.162 0.670 RESID 12 (N): 3.202 -0.377 3.204 0.338 0.948 -0.168 RESID 13 (D): -6.671 -0.649 ----- -0.825 0.819 0.742 RESID 14 (T): ----- 0.649 0.772 -2.589 2.201 ----- RESID 15 (V): 5.182 -0.116 1.072 0.632 -1.307 1.422 RESID 16 (P): ----- -0.353 0.277 -0.035 0.275 ----- RESID 17 (H): 0.655 -0.550 -1.367 -0.165 -2.877 -0.458 RESID 18 (M): -2.267 0.145 0.488 -0.120 -0.750 -0.601 RESID 19 (E): -3.779 -0.045 0.423 -0.751 -1.344 -0.886 RESID 20 (S): 1.616 -0.053 0.464 -0.940 0.587 0.126 RESID 21 (I): -5.165 0.388 -0.963 -2.763 0.278 0.063 RESID 22 (E): 1.851 -0.365 -0.912 -0.412 0.974 -0.928 RESID 23 (E): 3.638 -0.209 -0.186 0.529 -0.601 -0.397 RESID 24 (M): 2.836 -0.452 -0.170 2.238 0.366 0.304 RESID 25 (Y): -2.101 -0.327 -0.656 0.505 1.248 -0.234 RESID 26 (S): -0.795 -0.164 0.776 0.150 0.301 0.145 RESID 27 (K): -0.931 -0.084 0.575 -0.195 -0.048 0.182 RESID 28 (Y): -0.804 -0.270 0.202 2.352 -0.348 -0.146 RESID 29 (A): 4.464 -0.145 1.696 0.064 -0.146 0.857 RESID 30 (S): -2.596 -0.162 -1.269 -0.366 -0.235 -0.719 RESID 31 (M): -0.702 -0.070 -0.672 -0.247 1.544 -0.962 RESID 32 (N): 0.293 -0.093 1.091 0.514 -0.107 0.433 RESID 33 (G): 1.835 ----- -3.067 -0.338 ----- 0.356 RESID 34 (E): -7.358 0.041 -0.196 -1.503 2.317 -0.871 RESID 35 (L): 0.205 0.194 -0.553 0.235 0.159 0.455 RESID 36 (P): ----- 0.420 0.842 0.491 -0.777 ----- RESID 37 (F): 3.947 -0.290 -2.721 1.060 0.504 0.469 RESID 38 (D): 5.506 -0.662 -1.452 -0.271 -1.654 -0.285 RESID 39 (N): 5.119 0.074 -0.471 -0.750 -0.742 -0.895 RESID 40 (G): 6.775 ----- 1.106 0.256 ----- 0.878 RESID 41 (Y): 7.013 -0.202 -0.927 0.519 0.621 0.478 RESID 42 (A): -0.510 0.642 1.263 -0.164 1.530 0.281 RESID 43 (V): -1.165 -0.120 -0.005 -0.573 0.876 0.139 RESID 44 (P): ----- -0.382 -0.846 -0.227 0.311 ----- RESID 45 (L): -7.587 -0.221 -1.275 -0.396 0.965 -0.742 RESID 46 (D): -0.330 -0.093 -0.439 0.051 1.038 -0.416 RESID 47 (N): -0.316 -0.163 -0.991 -0.460 0.446 -0.657 RESID 48 (V): 0.861 -0.410 -0.184 0.096 0.455 0.199 RESID 49 (F): -1.132 -0.414 -0.055 0.214 -0.764 -0.197 RESID 50 (V): 0.158 0.149 0.856 -1.359 -1.148 -0.248 RESID 51 (Y): -6.786 0.111 0.255 0.359 1.801 0.449 RESID 52 (T): -6.247 0.150 -2.387 -0.070 -1.048 -0.184 RESID 53 (L): 0.806 -0.206 -0.396 -0.329 0.520 0.328 RESID 54 (D): 0.973 -0.012 -0.535 -0.842 -0.139 0.027 RESID 55 (I): -0.935 -0.405 -0.014 2.054 0.787 -0.255 RESID 56 (A): 0.579 -0.032 -0.138 0.244 -0.625 0.289 RESID 57 (S): -1.408 -0.108 0.823 -0.304 -0.126 -0.812 RESID 58 (G): 1.673 ----- -0.549 0.542 ----- 0.231 RESID 59 (E): -0.716 -0.163 -0.573 1.435 0.866 -0.170 RESID 60 (I): -1.725 0.601 -0.686 -1.596 0.501 -0.397 RESID 61 (K): -3.661 -0.162 -0.230 -0.438 0.125 -0.543 RESID 62 (K): -1.343 -0.132 0.389 -0.472 -0.100 -0.228 RESID 63 (T): 1.924 -0.102 -0.728 0.145 -0.402 -0.040 RESID 64 (R): 2.532 -0.434 1.653 1.370 0.095 -0.732 RESID 65 (A): 0.293 -0.118 0.233 0.161 -0.124 -0.650 RESID 66 (S): -3.296 0.027 0.665 -0.407 0.111 0.225 RESID 67 (Y): 2.192 -0.199 -0.742 1.330 1.161 -0.245 RESID 68 (I): 0.562 0.630 -1.530 -0.943 0.979 0.038 RESID 69 (Y): 3.359 0.363 0.156 -1.202 0.471 0.463 RESID 70 (R): -0.441 -0.603 -1.580 -0.463 -0.545 -0.383 RESID 71 (E): -3.567 -0.242 -0.394 -0.197 -0.749 -1.134 RESID 72 (K): 4.143 0.240 0.979 1.322 -0.464 0.127 RESID 73 (V): -1.122 -0.002 0.090 -0.018 0.385 0.163 RESID 74 (E): -1.233 -0.206 1.096 2.634 0.756 -0.445 RESID 75 (K): -1.578 0.144 -0.035 0.023 1.387 0.333 RESID 76 (L): -7.542 -0.184 0.172 -1.115 -1.883 -0.679 RESID 77 (I): -1.979 -0.318 0.268 -0.755 -2.141 0.098 RESID 78 (E): -1.913 -0.179 -0.068 -0.200 0.227 0.412 RESID 79 (I): 3.316 -0.191 0.101 0.481 -0.358 0.408 RESID 80 (K): 0.244 -0.363 0.377 0.694 -1.539 -0.079 RESID 81 (L): -1.184 0.208 2.051 0.067 -1.259 -0.647 RESID 82 (S): 1.749 -0.077 -1.055 0.083 -0.462 0.792 RESID 83 (S): -1.468 -0.140 -0.042 -1.152 -0.294 -0.686 RESID 84 (G): -0.629 ----- -0.088 -0.171 ----- 0.209 RESID 85 (Y): -2.887 0.088 -0.178 -0.895 -0.391 -0.927 RESID 86 (S): -2.636 -0.038 0.226 0.381 -0.340 0.727 RESID 87 (L): 0.345 -0.128 -2.406 -0.150 -1.267 -0.127 RESID 88 (K): 0.646 0.333 -0.078 0.253 0.809 0.084 RESID 89 (V): -5.509 0.301 0.256 -1.154 1.056 -0.412 RESID 90 (T): -3.128 -0.285 -1.240 0.874 -0.598 0.157 RESID 91 (P): ----- -0.096 -1.836 1.356 0.585 ----- RESID 92 (S): -5.032 0.102 -0.579 -0.861 0.872 -0.550 RESID 93 (H): 4.292 -0.593 0.773 2.266 2.731 0.406 RESID 94 (P): ----- -0.064 -0.049 -0.557 0.564 ----- RESID 95 (V): 5.076 0.136 -1.598 0.988 0.381 1.028 RESID 96 (L): 2.970 -0.199 -1.087 0.687 -1.314 0.048 RESID 97 (L): 1.419 0.437 1.332 -0.838 0.095 -0.092 RESID 98 (F): -3.848 -0.175 1.214 -0.311 -0.633 -0.537 RESID 99 (R): 3.986 0.015 -0.403 0.418 0.725 0.393 RESID 100 (D): 5.290 0.000 -0.394 -0.615 -1.627 0.087 RESID 101 (G): 1.281 ----- 0.251 -0.610 ----- -1.186 RESID 102 (L): -0.355 0.325 0.543 -0.617 0.545 -0.406 RESID 103 (Q): 1.355 -0.138 -0.194 0.716 1.618 0.508 RESID 104 (W): 1.028 -0.404 0.686 -0.588 -1.208 -0.258 RESID 105 (V): 3.861 0.015 -1.082 0.596 1.174 0.387 RESID 106 (P): ----- -0.542 0.085 0.643 0.257 ----- RESID 107 (A): -2.195 -0.024 -0.198 0.997 1.379 0.170 RESID 108 (A): -4.429 -0.149 -0.443 0.017 0.214 0.822 RESID 109 (E): -0.432 -0.189 -0.628 -0.201 -0.654 0.233 RESID 110 (V): 3.004 -0.206 -1.212 0.202 -1.170 0.043 RESID 111 (K): 2.291 0.040 -0.353 0.450 1.196 0.182 RESID 112 (P): ----- -0.397 -0.112 -0.521 -0.166 ----- RESID 113 (G): 0.485 ----- 0.996 0.361 ----- 0.281 RESID 114 (D): -1.589 0.116 -1.311 0.736 1.134 0.208 RESID 115 (V): 0.620 -0.286 -0.697 1.203 2.212 0.701 RESID 116 (V): -1.475 0.007 -0.081 0.019 0.105 -0.203 RESID 117 (V): 1.378 -0.207 -0.732 0.252 1.036 -0.620 RESID 118 (G): 0.652 ----- 0.205 -1.937 ----- -0.377 RESID 119 (V): -4.089 0.454 1.877 -0.604 -1.603 0.771 RESID 120 (R): -2.552 -0.103 ----- 0.367 1.423 -0.673 RESID 122 (E): ----- -0.254 -1.168 -0.135 0.421 ----- RESID 123 (V): -3.622 -0.304 -1.008 -0.618 -0.783 -0.038 RESID 124 (L): ----- -0.450 ----- -1.175 -0.044 ----- RESID 125 (R): -0.181 -0.183 ----- -0.465 -0.027 -0.367 RESID 128 (I): ----- 0.098 0.478 0.413 -1.043 ----- RESID 129 (I): -1.403 -0.046 0.088 0.534 0.543 -0.265 RESID 130 (S): -3.969 0.137 -0.419 -0.820 1.089 -0.507 RESID 131 (K): -3.648 0.026 ----- 0.472 0.513 -0.195 RESID 132 (G): -0.172 ----- -0.892 0.479 ----- -0.302 RESID 133 (E): 1.968 -0.343 0.665 0.455 -1.766 -0.485 RESID 134 (L): ----- -0.388 0.471 0.539 -2.900 ----- RESID 135 (E): 2.051 -0.367 -1.190 -0.688 -0.673 -0.079 RESID 136 (F): 6.091 -0.752 1.032 0.278 -2.349 0.212 RESID 137 (H): 5.153 -0.296 0.164 -0.629 1.580 0.098 RESID 138 (E): 0.741 -0.236 0.342 1.716 0.243 -0.215 RESID 139 (V): -1.684 -0.047 1.048 -0.287 0.849 0.411 RESID 140 (S): 4.048 0.081 -0.174 0.282 0.620 0.506 RESID 141 (S): -0.747 -0.233 -0.572 -0.093 -0.252 0.041 RESID 142 (V): 2.220 -0.248 0.541 0.949 -0.452 -0.038 RESID 143 (R): 0.501 0.012 -0.548 0.080 0.077 -0.277 RESID 144 (I): -0.464 -0.081 0.119 -0.801 -0.414 -0.133 RESID 145 (I): -1.045 -0.141 0.621 0.027 -0.920 0.120 RESID 146 (D): 0.532 -0.538 0.024 2.274 0.936 -0.142 RESID 147 (Y): 0.371 0.074 -1.641 0.793 3.363 0.443 RESID 148 (N): 1.157 0.093 0.210 -0.537 0.186 0.662 RESID 149 (N): 1.075 -0.701 0.116 -0.120 -0.821 -0.145 RESID 150 (W): 0.535 -0.421 1.107 -0.881 1.177 0.932 RESID 151 (V): 8.799 -0.319 0.064 0.316 -1.221 0.537 RESID 152 (Y): -3.968 -0.144 1.423 2.127 4.285 -0.505 RESID 153 (D): -5.959 -0.096 ----- -0.261 -0.103 0.166 RESID 154 (L): -0.604 0.234 -0.378 -0.439 0.354 -1.242 RESID 155 (V): -2.286 -0.858 -2.931 3.876 -0.808 -0.714 RESID 156 (I): 2.449 -0.005 ----- -0.793 -1.732 -0.020 RESID 157 (P): ----- -0.018 0.042 0.753 0.131 ----- RESID 158 (E): -3.941 -0.439 0.457 1.740 -0.227 -0.222 RESID 159 (T): ----- -0.238 ----- -0.106 -1.150 ----- RESID 160 (H): ----- 0.253 ----- -1.579 -0.424 ----- RESID 161 (N): -0.654 -0.037 -0.230 1.009 0.071 -0.276 RESID 162 (F): 3.047 0.479 -0.902 -0.530 0.158 0.001 RESID 163 (I): -1.958 -0.095 0.223 0.937 -1.386 0.297 RESID 164 (A): 2.254 -0.272 -0.066 1.417 -0.651 0.199 RESID 165 (P): ----- -0.244 -1.512 0.521 -0.249 ----- RESID 166 (N): -4.502 -0.060 0.167 -1.816 -1.292 -1.180 RESID 167 (G): -0.007 ----- 0.649 -0.620 ----- 0.403 RESID 168 (L): -3.221 -0.149 -1.603 1.086 -1.436 -0.199 RESID 169 (V): ----- -0.128 -0.214 -0.770 -0.072 ----- RESID 170 (L): 5.092 -0.147 ----- 0.564 -2.684 0.286 RESID 171 (H): ----- -0.428 ----- 2.619 ----- ----- RESID 172 (N): 7.519 -0.159 ----- 3.994 ----- -0.419 DATA CS_STAT_INFO N RMS: 3.261 ppm Count: 150 Average Difference: 0.092 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 177 Average Difference: 0.095 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 156 Average Difference: 0.163 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 168 Average Difference: -0.075 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 157 Average Difference: -0.035 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 150 Average Difference: 0.061 +/- 0.525 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (F): N 115.803 115.803 115.611 0.192 RESID 2 (F): HA 5.594 5.594 5.321 0.273 RESID 2 (F): C 176.334 176.334 174.836 1.498 RESID 2 (F): CA 54.534 54.534 54.772 -0.238 RESID 2 (F): CB 42.569 42.569 42.156 0.413 RESID 2 (F): H 9.028 9.028 8.470 0.558 RESID 3 (A): N 117.936 117.936 122.310 -4.374 RESID 3 (A): HA 4.203 4.203 4.153 0.050 RESID 3 (A): C 179.467 179.467 179.054 0.413 RESID 3 (A): CA 53.158 53.158 52.595 0.563 RESID 3 (A): CB 21.790 21.790 19.457 2.333 RESID 3 (A): H 8.153 8.153 8.558 -0.405 RESID 4 (R): N 117.304 117.304 123.486 -6.182 RESID 4 (R): HA 4.126 4.126 4.106 0.020 RESID 4 (R): C 172.291 172.291 177.787 -5.496 RESID 4 (R): CA 58.125 58.125 59.157 -1.032 RESID 4 (R): CB 31.551 31.551 29.585 1.966 RESID 4 (R): H 8.087 8.087 8.525 -0.438 RESID 5 (D): N 114.648 114.648 117.598 -2.950 RESID 5 (D): HA 4.624 4.624 4.675 -0.051 RESID 5 (D): C 176.340 176.340 177.010 -0.670 RESID 5 (D): CA 52.670 52.670 55.625 -2.955 RESID 5 (D): CB 39.353 39.353 40.362 -1.009 RESID 5 (D): H 8.575 8.575 8.640 -0.065 RESID 6 (T): N 119.375 119.375 116.017 3.358 RESID 6 (T): HA 3.892 3.892 4.358 -0.466 RESID 6 (T): C 173.480 173.480 174.204 -0.724 RESID 6 (T): CA 64.915 64.915 63.624 1.291 RESID 6 (T): CB 69.832 69.832 69.728 0.104 RESID 6 (T): H 7.839 7.839 7.740 0.099 RESID 7 (E): N 129.415 129.415 123.934 5.481 RESID 7 (E): HA 4.365 4.365 4.827 -0.462 RESID 7 (E): C 175.101 175.101 175.065 0.036 RESID 7 (E): CA 56.940 56.940 56.176 0.764 RESID 7 (E): CB 30.968 30.968 31.209 -0.241 RESID 7 (E): H 8.486 8.486 8.643 -0.157 RESID 8 (V): N 115.414 115.414 121.329 -5.915 RESID 8 (V): HA 4.591 4.591 4.575 0.016 RESID 8 (V): C 173.395 173.395 173.503 -0.108 RESID 8 (V): CA 60.165 60.165 61.281 -1.116 RESID 8 (V): CB 35.368 35.368 37.042 -1.674 RESID 8 (V): H 8.822 8.822 9.012 -0.190 RESID 9 (Y): N 120.860 120.860 127.109 -6.249 RESID 9 (Y): HA 5.606 5.606 5.547 0.059 RESID 9 (Y): C 174.443 174.443 174.108 0.335 RESID 9 (Y): CA 56.104 56.104 55.631 0.473 RESID 9 (Y): CB 41.601 41.601 41.178 0.423 RESID 9 (Y): H 7.022 7.022 8.797 -1.775 RESID 10 (Y): N 123.826 123.826 123.225 0.601 RESID 10 (Y): HA 5.107 5.107 4.997 0.110 RESID 10 (Y): C 171.645 171.645 172.729 -1.084 RESID 10 (Y): CA 55.883 55.883 55.942 -0.059 RESID 10 (Y): CB 39.757 39.757 40.448 -0.691 RESID 10 (Y): H 8.238 8.238 9.036 -0.798 RESID 11 (E): N 117.049 117.049 118.373 -1.324 RESID 11 (E): HA 5.202 5.202 5.090 0.112 RESID 11 (E): C 175.621 175.621 174.857 0.764 RESID 11 (E): CA 53.583 53.583 54.852 -1.270 RESID 11 (E): CB 33.741 33.741 34.335 -0.594 RESID 11 (E): H 9.475 9.475 9.088 0.387 RESID 12 (N): N 124.309 124.309 120.726 3.583 RESID 12 (N): HA 5.083 5.083 5.492 -0.409 RESID 12 (N): C 178.865 178.865 174.565 4.300 RESID 12 (N): CA 54.681 54.681 53.249 1.432 RESID 12 (N): CB 42.562 42.562 42.395 0.167 RESID 12 (N): H 8.557 8.557 8.924 -0.367 RESID 13 (D): N 118.202 118.202 127.339 -9.137 RESID 13 (D): HA 4.196 4.196 4.456 -0.260 RESID 13 (D): CA 53.719 53.719 55.499 -1.780 RESID 13 (D): CB 40.520 40.520 39.894 0.626 RESID 13 (D): H 9.156 9.156 9.294 -0.138 RESID 14 (T): HA 4.447 4.447 3.912 0.535 RESID 14 (T): C 173.920 173.920 173.690 0.230 RESID 14 (T): CA 61.183 61.183 63.221 -2.038 RESID 14 (T): CB 70.379 70.379 68.627 1.752 RESID 15 (V): N 123.244 123.244 120.147 3.097 RESID 15 (V): HA 4.418 4.418 4.648 -0.230 RESID 15 (V): C 173.932 173.932 173.274 0.658 RESID 15 (V): CA 59.552 59.552 58.895 0.657 RESID 15 (V): CB 33.700 33.700 35.556 -1.856 RESID 15 (V): H 8.813 8.813 7.618 1.195 RESID 16 (P): HA 4.415 4.415 5.105 -0.690 RESID 16 (P): C 175.734 175.734 175.880 -0.146 RESID 16 (P): CA 62.178 62.178 62.364 -0.185 RESID 16 (P): CB 33.102 33.102 32.763 0.339 RESID 17 (H): N 118.014 118.014 119.309 -1.295 RESID 17 (H): HA 4.254 4.254 4.782 -0.528 RESID 17 (H): C 172.199 172.199 173.548 -1.349 RESID 17 (H): CA 54.860 54.860 55.331 -0.471 RESID 17 (H): CB 31.029 31.029 33.874 -2.845 RESID 17 (H): H 8.403 8.403 8.939 -0.536 RESID 18 (M): N 120.500 120.500 124.268 -3.768 RESID 18 (M): HA 5.456 5.456 5.289 0.167 RESID 18 (M): C 174.777 174.777 174.621 0.156 RESID 18 (M): CA 55.153 55.153 54.583 0.570 RESID 18 (M): CB 34.844 34.844 33.760 1.085 RESID 18 (M): H 8.018 8.018 8.679 -0.661 RESID 19 (E): N 119.849 119.849 121.750 -1.901 RESID 19 (E): HA 4.818 4.818 4.892 -0.074 RESID 19 (E): C 174.613 174.613 174.689 -0.076 RESID 19 (E): CA 54.070 54.070 54.462 -0.392 RESID 19 (E): CB 31.905 31.905 32.998 -1.093 RESID 19 (E): H 8.171 8.171 8.490 -0.319 RESID 20 (S): N 115.550 115.550 113.583 1.967 RESID 20 (S): HA 4.633 4.633 4.905 -0.272 RESID 20 (S): C 176.247 176.247 175.853 0.394 RESID 20 (S): CA 58.311 58.311 58.942 -0.631 RESID 20 (S): CB 64.446 64.446 64.301 0.145 RESID 20 (S): H 8.758 8.758 8.755 0.003 RESID 21 (I): N 121.052 121.052 125.013 -3.961 RESID 21 (I): HA 4.077 4.077 3.882 0.195 RESID 21 (I): C 175.552 175.552 176.764 -1.212 RESID 21 (I): CA 60.815 60.815 63.663 -2.848 RESID 21 (I): CB 38.198 38.198 38.539 -0.341 RESID 21 (I): H 8.835 8.835 9.121 -0.286 RESID 22 (E): N 120.365 120.365 118.903 1.462 RESID 22 (E): HA 3.592 3.592 4.080 -0.488 RESID 22 (E): C 178.128 178.128 178.909 -0.781 RESID 22 (E): CA 59.058 59.058 59.819 -0.761 RESID 22 (E): CB 29.760 29.760 29.002 0.758 RESID 22 (E): H 7.234 7.234 8.384 -1.150 RESID 23 (E): N 123.307 123.307 119.620 3.687 RESID 23 (E): HA 3.969 3.969 4.240 -0.271 RESID 23 (E): C 178.824 178.824 179.223 -0.399 RESID 23 (E): CA 59.207 59.207 58.626 0.581 RESID 23 (E): CB 29.233 29.233 29.801 -0.568 RESID 23 (E): H 7.569 7.569 7.931 -0.362 RESID 24 (M): N 122.370 122.370 119.469 2.901 RESID 24 (M): HA 3.897 3.897 4.370 -0.473 RESID 24 (M): C 177.832 177.832 177.863 -0.031 RESID 24 (M): CA 60.181 60.181 58.969 1.212 RESID 24 (M): CB 32.355 32.355 32.690 -0.335 RESID 24 (M): H 8.068 8.068 7.860 0.208 RESID 25 (Y): N 118.892 118.892 120.867 -1.975 RESID 25 (Y): HA 3.698 3.698 3.939 -0.241 RESID 25 (Y): C 176.770 176.770 177.600 -0.830 RESID 25 (Y): CA 62.577 62.577 61.587 0.989 RESID 25 (Y): CB 39.512 39.512 38.010 1.502 RESID 25 (Y): H 8.677 8.677 8.455 0.222 RESID 26 (S): N 112.843 112.843 114.013 -1.170 RESID 26 (S): HA 4.006 4.006 4.038 -0.032 RESID 26 (S): C 177.237 177.237 176.583 0.654 RESID 26 (S): CA 61.683 61.683 62.040 -0.357 RESID 26 (S): CB 62.995 62.995 62.815 0.180 RESID 26 (S): H 8.145 8.145 8.590 -0.445 RESID 27 (K): N 121.857 121.857 122.378 -0.521 RESID 27 (K): HA 3.806 3.806 3.910 -0.104 RESID 27 (K): C 179.315 179.315 178.875 0.440 RESID 27 (K): CA 59.341 59.341 59.440 -0.099 RESID 27 (K): CB 32.216 32.216 32.356 -0.140 RESID 27 (K): H 7.801 7.801 7.415 0.386 RESID 28 (Y): N 117.347 117.347 118.580 -1.233 RESID 28 (Y): HA 3.974 3.974 4.136 -0.162 RESID 28 (Y): C 178.072 178.072 177.852 0.220 RESID 28 (Y): CA 63.495 63.495 61.412 2.083 RESID 28 (Y): CB 37.825 37.825 38.247 -0.422 RESID 28 (Y): H 7.996 7.996 8.061 -0.065 RESID 29 (A): N 126.231 126.231 121.825 4.406 RESID 29 (A): HA 3.791 3.791 3.951 -0.160 RESID 29 (A): C 181.180 181.180 179.410 1.770 RESID 29 (A): CA 55.167 55.167 55.240 -0.073 RESID 29 (A): CB 17.622 17.622 17.907 -0.285 RESID 29 (A): H 9.434 9.434 8.603 0.831 RESID 30 (S): N 111.894 111.894 113.632 -1.738 RESID 30 (S): HA 4.062 4.062 4.256 -0.194 RESID 30 (S): C 174.893 174.893 175.977 -1.084 RESID 30 (S): CA 61.078 61.078 61.212 -0.134 RESID 30 (S): CB 62.944 62.944 63.339 -0.395 RESID 30 (S): H 7.204 7.204 7.878 -0.674 RESID 31 (M): N 118.043 118.043 119.634 -1.591 RESID 31 (M): HA 4.210 4.210 4.209 0.001 RESID 31 (M): C 176.955 176.955 177.804 -0.849 RESID 31 (M): CA 58.001 58.001 58.556 -0.555 RESID 31 (M): CB 35.017 35.017 33.219 1.798 RESID 31 (M): H 6.932 6.932 7.927 -0.995 RESID 32 (N): N 115.159 115.159 114.207 0.952 RESID 32 (N): HA 4.787 4.787 4.880 -0.093 RESID 32 (N): C 176.257 176.257 175.272 0.985 RESID 32 (N): CA 53.266 53.266 52.755 0.510 RESID 32 (N): CB 39.912 39.912 40.103 -0.191 RESID 32 (N): H 8.651 8.651 8.176 0.475 RESID 33 (G): N 110.477 110.477 108.685 1.792 RESID 33 (G): C 169.958 169.958 172.638 -2.680 RESID 33 (G): CA 44.388 44.388 44.681 -0.293 RESID 33 (G): H 7.592 7.592 7.259 0.333 RESID 34 (E): N 113.563 113.563 120.965 -7.402 RESID 34 (E): HA 5.028 5.028 4.813 0.215 RESID 34 (E): C 175.936 175.936 175.894 0.042 RESID 34 (E): CA 54.112 54.112 55.728 -1.616 RESID 34 (E): CB 34.125 34.125 31.088 3.037 RESID 34 (E): H 7.595 7.595 8.469 -0.874 RESID 35 (L): N 125.347 125.347 126.872 -1.525 RESID 35 (L): HA 5.102 5.102 4.902 0.200 RESID 35 (L): C 174.253 174.253 174.729 -0.476 RESID 35 (L): CA 52.102 52.102 51.799 0.303 RESID 35 (L): CB 43.977 43.977 43.417 0.560 RESID 35 (L): H 9.367 9.367 9.082 0.285 RESID 36 (P): HA 4.371 4.371 3.701 0.670 RESID 36 (P): C 176.558 176.558 175.740 0.818 RESID 36 (P): CA 63.039 63.039 62.499 0.540 RESID 36 (P): CB 31.452 31.452 32.148 -0.695 RESID 37 (F): N 126.409 126.409 121.630 4.779 RESID 37 (F): HA 4.288 4.288 4.570 -0.282 RESID 37 (F): C 173.457 173.457 176.195 -2.738 RESID 37 (F): CA 57.970 57.970 56.782 1.188 RESID 37 (F): CB 43.043 43.043 42.339 0.704 RESID 37 (F): H 8.238 8.238 7.984 0.254 RESID 38 (D): N 127.811 127.811 122.232 5.579 RESID 38 (D): HA 3.798 3.798 4.444 -0.646 RESID 38 (D): C 175.643 175.643 176.935 -1.292 RESID 38 (D): CA 56.400 56.400 56.743 -0.343 RESID 38 (D): CB 39.306 39.306 40.967 -1.661 RESID 38 (D): H 8.458 8.458 8.688 -0.230 RESID 39 (N): N 121.911 121.911 117.454 4.457 RESID 39 (N): HA 4.937 4.937 4.926 0.011 RESID 39 (N): C 174.420 174.420 174.566 -0.146 RESID 39 (N): CA 53.242 53.242 53.727 -0.485 RESID 39 (N): CB 39.184 39.184 40.190 -1.006 RESID 39 (N): H 7.967 7.967 8.823 -0.856 RESID 40 (G): N 110.954 110.954 104.816 6.138 RESID 40 (G): C 172.869 172.869 171.885 0.984 RESID 40 (G): CA 45.774 45.774 45.635 0.139 RESID 40 (G): H 8.536 8.536 7.719 0.817 RESID 41 (Y): N 126.116 126.116 119.859 6.257 RESID 41 (Y): HA 5.242 5.242 5.433 -0.191 RESID 41 (Y): C 172.543 172.543 173.361 -0.818 RESID 41 (Y): CA 57.343 57.343 56.783 0.560 RESID 41 (Y): CB 44.523 44.523 43.834 0.689 RESID 41 (Y): H 8.745 8.745 8.154 0.591 RESID 42 (A): N 120.696 120.696 121.084 -0.388 RESID 42 (A): HA 5.957 5.957 5.243 0.714 RESID 42 (A): C 176.157 176.157 174.947 1.210 RESID 42 (A): CA 50.071 50.071 50.129 -0.058 RESID 42 (A): CB 24.628 24.628 23.091 1.537 RESID 42 (A): H 9.509 9.509 9.269 0.240 RESID 43 (V): N 120.797 120.797 122.112 -1.315 RESID 43 (V): HA 4.808 4.808 4.988 -0.180 RESID 43 (V): C 174.184 174.184 174.057 0.127 RESID 43 (V): CA 57.765 57.765 57.914 -0.150 RESID 43 (V): CB 35.832 35.832 34.388 1.444 RESID 43 (V): H 9.009 9.009 8.782 0.227 RESID 44 (P): HA 4.293 4.293 4.615 -0.322 RESID 44 (P): C 175.112 175.112 175.783 -0.671 RESID 44 (P): CA 62.372 62.372 62.356 0.016 RESID 44 (P): CB 32.388 32.388 32.325 0.063 RESID 45 (L): N 117.422 117.422 124.949 -7.527 RESID 45 (L): HA 4.105 4.105 4.493 -0.388 RESID 45 (L): C 175.115 175.115 176.434 -1.319 RESID 45 (L): CA 53.075 53.075 53.628 -0.553 RESID 45 (L): CB 44.323 44.323 43.510 0.814 RESID 45 (L): H 7.239 7.239 8.171 -0.932 RESID 46 (D): N 120.030 120.030 119.152 0.878 RESID 46 (D): HA 4.648 4.648 4.661 -0.013 RESID 46 (D): C 175.048 175.048 174.948 0.100 RESID 46 (D): CA 53.397 53.397 53.576 -0.179 RESID 46 (D): CB 43.053 43.053 42.831 0.222 RESID 46 (D): H 7.998 7.998 8.313 -0.315 RESID 47 (N): N 120.126 120.126 119.396 0.730 RESID 47 (N): HA 4.027 4.027 4.091 -0.064 RESID 47 (N): C 172.880 172.880 173.249 -0.369 RESID 47 (N): CA 54.059 54.059 53.978 0.080 RESID 47 (N): CB 38.245 38.245 37.237 1.008 RESID 47 (N): H 8.182 8.182 8.629 -0.447 RESID 48 (V): N 118.757 118.757 116.383 2.374 RESID 48 (V): HA 4.513 4.513 4.565 -0.052 RESID 48 (V): C 174.644 174.644 174.126 0.518 RESID 48 (V): CA 62.134 62.134 60.716 1.418 RESID 48 (V): CB 32.769 32.769 33.666 -0.897 RESID 48 (V): H 7.875 7.875 7.440 0.435 RESID 49 (F): N 125.701 125.701 125.888 -0.187 RESID 49 (F): HA 5.141 5.141 5.505 -0.364 RESID 49 (F): C 174.588 174.588 174.502 0.086 RESID 49 (F): CA 56.307 56.307 55.809 0.499 RESID 49 (F): CB 42.885 42.885 42.634 0.251 RESID 49 (F): H 9.091 9.091 9.122 -0.031 RESID 50 (V): N 111.497 111.497 114.622 -3.125 RESID 50 (V): HA 4.792 4.792 4.616 0.176 RESID 50 (V): C 175.105 175.105 174.061 1.044 RESID 50 (V): CA 58.748 58.748 59.728 -0.980 RESID 50 (V): CB 34.786 34.786 35.554 -0.768 RESID 50 (V): H 8.945 8.945 9.084 -0.139 RESID 51 (Y): N 118.900 118.900 122.191 -3.291 RESID 51 (Y): HA 5.153 5.153 5.242 -0.089 RESID 51 (Y): C 174.963 174.963 175.693 -0.730 RESID 51 (Y): CA 58.434 58.434 59.521 -1.087 RESID 51 (Y): CB 40.458 40.458 39.986 0.472 RESID 51 (Y): H 9.307 9.307 9.000 0.307 RESID 52 (T): N 115.444 115.444 113.998 1.446 RESID 52 (T): HA 4.646 4.646 4.768 -0.122 RESID 52 (T): C 170.084 170.084 172.405 -2.321 RESID 52 (T): CA 59.514 59.514 60.300 -0.785 RESID 52 (T): CB 70.842 70.842 71.525 -0.682 RESID 52 (T): H 9.094 9.094 9.193 -0.099 RESID 53 (L): N 128.005 128.005 126.868 1.137 RESID 53 (L): HA 4.849 4.849 4.964 -0.115 RESID 53 (L): C 175.438 175.438 175.810 -0.372 RESID 53 (L): CA 53.344 53.344 53.794 -0.449 RESID 53 (L): CB 45.361 45.361 44.593 0.768 RESID 53 (L): H 8.769 8.769 8.644 0.125 RESID 54 (D): N 127.245 127.245 127.497 -0.252 RESID 54 (D): HA 4.803 4.803 4.696 0.107 RESID 54 (D): C 176.380 176.380 176.670 -0.290 RESID 54 (D): CA 52.635 52.635 53.685 -1.050 RESID 54 (D): CB 41.425 41.425 41.233 0.192 RESID 54 (D): H 8.862 8.862 8.844 0.018 RESID 55 (I): N 123.723 123.723 125.108 -1.385 RESID 55 (I): HA 3.550 3.550 3.902 -0.352 RESID 55 (I): C 176.745 176.745 176.507 0.238 RESID 55 (I): CA 64.418 64.418 62.007 2.411 RESID 55 (I): CB 37.910 37.910 37.084 0.826 RESID 55 (I): H 8.411 8.411 8.392 0.019 RESID 56 (A): N 122.180 122.180 121.090 1.090 RESID 56 (A): HA 4.197 4.197 4.325 -0.128 RESID 56 (A): C 178.897 178.897 178.985 -0.088 RESID 56 (A): CA 54.531 54.531 53.691 0.840 RESID 56 (A): CB 18.680 18.680 19.525 -0.845 RESID 56 (A): H 8.176 8.176 7.873 0.303 RESID 57 (S): N 109.857 109.857 112.073 -2.216 RESID 57 (S): HA 4.494 4.494 4.569 -0.075 RESID 57 (S): C 176.008 176.008 175.028 0.980 RESID 57 (S): CA 58.195 58.195 58.264 -0.069 RESID 57 (S): CB 65.489 65.489 64.479 1.010 RESID 57 (S): H 7.524 7.524 8.513 -0.989 RESID 58 (G): N 113.073 113.073 110.770 2.303 RESID 58 (G): C 173.226 173.226 174.211 -0.985 RESID 58 (G): CA 45.959 45.959 45.579 0.380 RESID 58 (G): H 8.529 8.529 8.320 0.209 RESID 59 (E): N 119.049 119.049 120.575 -1.526 RESID 59 (E): HA 4.358 4.358 4.366 -0.008 RESID 59 (E): C 175.149 175.149 175.693 -0.544 RESID 59 (E): CA 56.564 56.564 55.497 1.067 RESID 59 (E): CB 32.141 32.141 30.568 1.573 RESID 59 (E): H 7.716 7.716 7.890 -0.174 RESID 60 (I): N 123.022 123.022 126.460 -3.438 RESID 60 (I): HA 5.020 5.020 4.284 0.736 RESID 60 (I): C 175.430 175.430 176.126 -0.696 RESID 60 (I): CA 59.819 59.819 61.742 -1.923 RESID 60 (I): CB 38.821 38.821 37.614 1.207 RESID 60 (I): H 8.270 8.270 8.765 -0.495 RESID 61 (K): N 123.337 123.337 126.830 -3.493 RESID 61 (K): HA 4.784 4.784 4.810 -0.026 RESID 61 (K): C 173.959 173.959 174.279 -0.320 RESID 61 (K): CA 54.059 54.059 54.185 -0.126 RESID 61 (K): CB 35.950 35.950 35.727 0.223 RESID 61 (K): H 8.608 8.608 9.077 -0.469 RESID 62 (K): N 120.975 120.975 121.619 -0.644 RESID 62 (K): HA 5.009 5.009 4.742 0.267 RESID 62 (K): C 176.663 176.663 175.978 0.685 RESID 62 (K): CA 55.296 55.296 55.017 0.279 RESID 62 (K): CB 34.274 34.274 33.936 0.338 RESID 62 (K): H 8.377 8.377 8.366 0.011 RESID 63 (T): N 119.210 119.210 119.132 0.078 RESID 63 (T): HA 4.789 4.789 4.754 0.035 RESID 63 (T): C 171.618 171.618 172.480 -0.862 RESID 63 (T): CA 60.560 60.560 60.260 0.300 RESID 63 (T): CB 70.354 70.354 71.125 -0.771 RESID 63 (T): H 9.161 9.161 8.938 0.223 RESID 64 (R): N 123.382 123.382 121.895 1.487 RESID 64 (R): HA 4.334 4.334 5.098 -0.764 RESID 64 (R): C 176.315 176.315 175.193 1.122 RESID 64 (R): CA 56.264 56.264 54.598 1.666 RESID 64 (R): CB 31.797 31.797 31.677 0.120 RESID 64 (R): H 7.681 7.681 8.399 -0.718 RESID 65 (A): N 123.625 123.625 125.868 -2.243 RESID 65 (A): HA 4.729 4.729 4.699 0.030 RESID 65 (A): C 176.171 176.171 176.320 -0.149 RESID 65 (A): CA 50.258 50.258 50.177 0.081 RESID 65 (A): CB 20.725 20.725 20.821 -0.096 RESID 65 (A): H 7.712 7.712 8.229 -0.517 RESID 66 (S): N 114.972 114.972 117.044 -2.072 RESID 66 (S): HA 4.431 4.431 4.468 -0.037 RESID 66 (S): C 174.716 174.716 174.196 0.520 RESID 66 (S): CA 59.415 59.415 58.843 0.572 RESID 66 (S): CB 64.509 64.509 64.925 -0.416 RESID 66 (S): H 8.722 8.722 8.262 0.460 RESID 67 (Y): N 114.592 114.592 114.717 -0.125 RESID 67 (Y): HA 5.009 5.009 5.224 -0.215 RESID 67 (Y): C 172.925 172.925 173.768 -0.843 RESID 67 (Y): CA 56.689 56.689 55.816 0.873 RESID 67 (Y): CB 41.056 41.056 40.184 0.872 RESID 67 (Y): H 6.904 6.904 6.966 -0.062 RESID 68 (I): N 118.500 118.500 118.283 0.217 RESID 68 (I): HA 5.028 5.028 4.431 0.597 RESID 68 (I): C 173.774 173.774 175.072 -1.298 RESID 68 (I): CA 59.757 59.757 60.482 -0.725 RESID 68 (I): CB 40.456 40.456 39.152 1.304 RESID 68 (I): H 8.740 8.740 8.719 0.021 RESID 69 (Y): N 128.743 128.743 126.142 2.601 RESID 69 (Y): HA 5.947 5.947 5.363 0.584 RESID 69 (Y): C 173.785 173.785 173.312 0.473 RESID 69 (Y): CA 55.555 55.555 56.915 -1.360 RESID 69 (Y): CB 43.769 43.769 43.233 0.537 RESID 69 (Y): H 9.214 9.214 9.118 0.096 RESID 70 (R): N 122.730 122.730 123.468 -0.738 RESID 70 (R): HA 5.215 5.215 5.878 -0.663 RESID 70 (R): C 172.672 172.672 174.462 -1.790 RESID 70 (R): CA 53.893 53.893 54.151 -0.258 RESID 70 (R): CB 34.568 34.568 34.779 -0.211 RESID 70 (R): H 8.670 8.670 8.940 -0.270 RESID 71 (E): N 115.712 115.712 120.126 -4.414 RESID 71 (E): HA 4.787 4.787 5.080 -0.293 RESID 71 (E): C 173.914 173.914 174.407 -0.493 RESID 71 (E): CA 54.946 54.946 55.169 -0.223 RESID 71 (E): CB 33.208 33.208 34.119 -0.911 RESID 71 (E): H 8.130 8.130 9.053 -0.923 RESID 72 (K): N 125.480 125.480 121.645 3.835 RESID 72 (K): HA 4.271 4.271 4.545 -0.274 RESID 72 (K): C 176.524 176.524 175.769 0.755 RESID 72 (K): CA 56.247 56.247 55.011 1.236 RESID 72 (K): CB 32.695 32.695 33.511 -0.816 RESID 72 (K): H 8.631 8.631 8.513 0.118 RESID 73 (V): N 118.481 118.481 119.960 -1.479 RESID 73 (V): HA 4.605 4.605 4.629 -0.024 RESID 73 (V): C 174.990 174.990 175.378 -0.388 RESID 73 (V): CA 59.921 59.921 60.228 -0.307 RESID 73 (V): CB 36.292 36.292 35.378 0.914 RESID 73 (V): H 8.097 8.097 8.288 -0.191 RESID 74 (E): N 120.820 120.820 121.809 -0.989 RESID 74 (E): HA 4.208 4.208 4.426 -0.218 RESID 74 (E): C 177.494 177.494 176.162 1.332 RESID 74 (E): CA 59.862 59.862 57.548 2.314 RESID 74 (E): CB 31.060 31.060 30.023 1.037 RESID 74 (E): H 8.321 8.321 8.833 -0.512 RESID 75 (K): N 117.911 117.911 119.403 -1.492 RESID 75 (K): HA 5.233 5.233 5.201 0.032 RESID 75 (K): C 175.100 175.100 175.010 0.090 RESID 75 (K): CA 55.133 55.133 54.895 0.238 RESID 75 (K): CB 36.248 36.248 35.383 0.865 RESID 75 (K): H 7.897 7.897 7.503 0.394 RESID 76 (L): N 116.247 116.247 123.643 -7.396 RESID 76 (L): HA 4.502 4.502 4.679 -0.177 RESID 76 (L): C 174.565 174.565 174.354 0.211 RESID 76 (L): CA 52.510 52.510 53.499 -0.989 RESID 76 (L): CB 45.587 45.587 47.335 -1.748 RESID 76 (L): H 8.211 8.211 8.878 -0.667 RESID 77 (I): N 119.377 119.377 121.449 -2.072 RESID 77 (I): HA 4.515 4.515 4.788 -0.273 RESID 77 (I): C 174.611 174.611 174.376 0.235 RESID 77 (I): CA 59.306 59.306 60.125 -0.819 RESID 77 (I): CB 37.990 37.990 39.943 -1.953 RESID 77 (I): H 9.119 9.119 9.004 0.115 RESID 78 (E): N 126.373 126.373 128.595 -2.222 RESID 78 (E): HA 4.984 4.984 5.006 -0.022 RESID 78 (E): C 175.253 175.253 175.456 -0.203 RESID 78 (E): CA 54.562 54.562 54.994 -0.432 RESID 78 (E): CB 32.412 32.412 31.618 0.794 RESID 78 (E): H 9.290 9.290 8.719 0.571 RESID 79 (I): N 131.308 131.308 128.623 2.685 RESID 79 (I): HA 4.494 4.494 4.677 -0.183 RESID 79 (I): C 174.702 174.702 174.744 -0.042 RESID 79 (I): CA 60.736 60.736 60.373 0.363 RESID 79 (I): CB 39.745 39.745 39.423 0.322 RESID 79 (I): H 9.425 9.425 9.016 0.409 RESID 80 (K): N 127.244 127.244 127.241 0.003 RESID 80 (K): HA 4.706 4.706 5.033 -0.327 RESID 80 (K): C 175.915 175.915 175.702 0.213 RESID 80 (K): CA 55.745 55.745 55.198 0.547 RESID 80 (K): CB 33.514 33.514 34.977 -1.463 RESID 80 (K): H 8.694 8.694 8.909 -0.215 RESID 81 (L): N 122.828 122.828 123.951 -1.123 RESID 81 (L): HA 5.339 5.339 4.976 0.363 RESID 81 (L): C 180.194 180.194 177.989 2.205 RESID 81 (L): CA 53.341 53.341 53.563 -0.222 RESID 81 (L): CB 43.783 43.783 44.042 -0.259 RESID 81 (L): H 8.525 8.525 9.189 -0.664 RESID 82 (S): N 120.136 120.136 117.111 3.025 RESID 82 (S): HA 4.136 4.136 4.253 -0.117 RESID 82 (S): C 174.725 174.725 175.636 -0.911 RESID 82 (S): CA 61.236 61.236 60.341 0.895 RESID 82 (S): CB 62.671 62.671 63.182 -0.511 RESID 82 (S): H 9.685 9.685 8.889 0.796 RESID 83 (S): N 113.367 113.367 115.235 -1.868 RESID 83 (S): HA 4.285 4.285 4.464 -0.179 RESID 83 (S): C 175.532 175.532 175.630 -0.098 RESID 83 (S): CA 57.503 57.503 58.657 -1.154 RESID 83 (S): CB 63.300 63.300 63.516 -0.216 RESID 83 (S): H 7.569 7.569 8.164 -0.595 RESID 84 (G): N 109.143 109.143 109.815 -0.672 RESID 84 (G): C 173.852 173.852 173.841 0.011 RESID 84 (G): CA 44.914 44.914 45.341 -0.427 RESID 84 (G): H 8.071 8.071 8.008 0.063 RESID 85 (Y): N 119.419 119.419 121.376 -1.957 RESID 85 (Y): HA 4.666 4.666 4.603 0.063 RESID 85 (Y): C 173.825 173.825 173.883 -0.058 RESID 85 (Y): CA 57.055 57.055 58.233 -1.178 RESID 85 (Y): CB 39.769 39.769 40.309 -0.540 RESID 85 (Y): H 6.740 6.740 7.550 -0.810 RESID 86 (S): N 115.074 115.074 114.913 0.161 RESID 86 (S): HA 5.298 5.298 5.267 0.031 RESID 86 (S): C 172.621 172.621 172.568 0.053 RESID 86 (S): CA 56.852 56.852 56.846 0.006 RESID 86 (S): CB 65.893 65.893 66.406 -0.513 RESID 86 (S): H 8.166 8.166 7.766 0.400 RESID 87 (L): N 124.037 124.037 122.317 1.720 RESID 87 (L): HA 4.546 4.546 4.726 -0.180 RESID 87 (L): C 172.624 172.624 174.656 -2.032 RESID 87 (L): CA 54.054 54.054 54.380 -0.326 RESID 87 (L): CB 45.297 45.297 46.388 -1.091 RESID 87 (L): H 8.874 8.874 9.141 -0.267 RESID 88 (K): N 126.211 126.211 127.072 -0.861 RESID 88 (K): HA 5.377 5.377 5.249 0.128 RESID 88 (K): C 175.184 175.184 175.298 -0.114 RESID 88 (K): CA 55.626 55.626 55.378 0.248 RESID 88 (K): CB 33.740 33.740 33.322 0.418 RESID 88 (K): H 8.681 8.681 8.844 -0.163 RESID 89 (V): N 113.995 113.995 120.859 -6.864 RESID 89 (V): HA 5.316 5.316 5.068 0.248 RESID 89 (V): C 174.931 174.931 175.064 -0.133 RESID 89 (V): CA 57.727 57.727 59.076 -1.349 RESID 89 (V): CB 37.167 37.167 35.686 1.481 RESID 89 (V): H 8.614 8.614 8.879 -0.265 RESID 90 (T): N 110.896 110.896 113.464 -2.568 RESID 90 (T): HA 4.356 4.356 4.689 -0.333 RESID 90 (T): C 173.950 173.950 175.197 -1.247 RESID 90 (T): CA 60.794 60.794 60.205 0.589 RESID 90 (T): CB 67.685 67.685 68.084 -0.399 RESID 90 (T): H 8.329 8.329 8.312 0.017 RESID 91 (P): HA 4.148 4.148 4.275 -0.127 RESID 91 (P): C 176.265 176.265 177.891 -1.626 RESID 91 (P): CA 66.409 66.409 65.503 0.906 RESID 91 (P): CB 32.068 32.068 31.495 0.573 RESID 92 (S): N 106.310 106.310 112.930 -6.620 RESID 92 (S): HA 4.469 4.469 4.512 -0.043 RESID 92 (S): C 173.883 173.883 173.707 0.176 RESID 92 (S): CA 57.301 57.301 58.467 -1.166 RESID 92 (S): CB 63.470 63.470 62.692 0.778 RESID 92 (S): H 7.636 7.636 8.331 -0.695 RESID 93 (H): N 127.779 127.779 122.112 5.667 RESID 93 (H): HA 4.383 4.383 5.013 -0.630 RESID 93 (H): C 173.836 173.836 173.025 0.811 RESID 93 (H): CA 55.722 55.722 53.534 2.188 RESID 93 (H): CB 33.069 33.069 31.234 1.835 RESID 93 (H): H 8.035 8.035 7.594 0.441 RESID 94 (P): HA 4.266 4.266 4.476 -0.210 RESID 94 (P): C 175.370 175.370 175.243 0.127 RESID 94 (P): CA 62.587 62.587 62.790 -0.203 RESID 94 (P): CB 32.600 32.600 32.130 0.470 RESID 95 (V): N 127.151 127.151 121.689 5.462 RESID 95 (V): HA 4.364 4.364 4.476 -0.112 RESID 95 (V): C 174.196 174.196 175.380 -1.184 RESID 95 (V): CA 61.493 61.493 61.041 0.452 RESID 95 (V): CB 34.238 34.238 35.254 -1.016 RESID 95 (V): H 9.618 9.618 8.922 0.696 RESID 96 (L): N 130.214 130.214 127.733 2.481 RESID 96 (L): HA 3.929 3.929 4.190 -0.261 RESID 96 (L): C 174.013 174.013 174.769 -0.756 RESID 96 (L): CA 54.977 54.977 54.579 0.398 RESID 96 (L): CB 40.168 40.168 41.879 -1.711 RESID 96 (L): H 8.563 8.563 8.146 0.417 RESID 97 (L): N 128.193 128.193 127.811 0.382 RESID 97 (L): HA 5.549 5.549 5.485 0.064 RESID 97 (L): C 176.507 176.507 174.802 1.705 RESID 97 (L): CA 52.530 52.530 52.557 -0.027 RESID 97 (L): CB 45.894 45.894 46.303 -0.409 RESID 97 (L): H 8.817 8.817 9.061 -0.244 RESID 98 (F): N 118.850 118.850 123.015 -4.165 RESID 98 (F): HA 4.825 4.825 5.203 -0.378 RESID 98 (F): C 175.879 175.879 174.462 1.417 RESID 98 (F): CA 56.573 56.573 56.516 0.057 RESID 98 (F): CB 39.816 39.816 41.754 -1.938 RESID 98 (F): H 8.029 8.029 8.109 -0.080 RESID 99 (R): N 131.780 131.780 127.790 3.990 RESID 99 (R): HA 4.349 4.349 4.407 -0.058 RESID 99 (R): C 173.886 173.886 174.480 -0.594 RESID 99 (R): CA 55.670 55.670 55.584 0.086 RESID 99 (R): CB 31.427 31.427 31.176 0.251 RESID 99 (R): H 8.293 8.293 8.076 0.217 RESID 100 (D): N 122.005 122.005 117.268 4.737 RESID 100 (D): HA 4.140 4.140 4.201 -0.061 RESID 100 (D): C 174.790 174.790 175.050 -0.260 RESID 100 (D): CA 54.491 54.491 55.127 -0.635 RESID 100 (D): CB 39.085 39.085 40.751 -1.666 RESID 100 (D): H 8.079 8.079 8.226 -0.147 RESID 101 (G): N 104.639 104.639 103.264 1.375 RESID 101 (G): C 172.482 172.482 172.113 0.369 RESID 101 (G): CA 43.322 43.322 43.794 -0.472 RESID 101 (G): H 5.574 5.574 6.645 -1.071 RESID 102 (L): N 120.747 120.747 121.252 -0.505 RESID 102 (L): HA 4.612 4.612 4.549 0.063 RESID 102 (L): C 177.127 177.127 176.800 0.327 RESID 102 (L): CA 55.166 55.166 55.761 -0.596 RESID 102 (L): CB 41.706 41.706 41.364 0.342 RESID 102 (L): H 8.180 8.180 8.545 -0.365 RESID 103 (Q): N 122.509 122.509 121.183 1.326 RESID 103 (Q): HA 4.365 4.365 4.545 -0.180 RESID 103 (Q): C 173.389 173.389 173.805 -0.416 RESID 103 (Q): CA 54.601 54.601 53.841 0.760 RESID 103 (Q): CB 33.163 33.163 31.494 1.669 RESID 103 (Q): H 8.769 8.769 8.526 0.243 RESID 104 (W): N 123.852 123.852 124.294 -0.442 RESID 104 (W): HA 5.022 5.022 5.327 -0.305 RESID 104 (W): C 176.621 176.621 176.392 0.229 RESID 104 (W): CA 55.603 55.603 56.502 -0.899 RESID 104 (W): CB 29.791 29.791 30.812 -1.022 RESID 104 (W): H 8.424 8.424 8.740 -0.316 RESID 105 (V): N 128.055 128.055 123.797 4.258 RESID 105 (V): HA 4.619 4.619 4.590 0.029 RESID 105 (V): C 173.117 173.117 174.256 -1.139 RESID 105 (V): CA 59.144 59.144 58.662 0.482 RESID 105 (V): CB 36.577 36.577 35.395 1.182 RESID 105 (V): H 9.514 9.514 9.124 0.390 RESID 106 (P): HA 4.073 4.073 4.581 -0.508 RESID 106 (P): C 177.975 177.975 177.811 0.164 RESID 106 (P): CA 63.186 63.186 62.576 0.610 RESID 106 (P): CB 32.288 32.288 32.074 0.214 RESID 107 (A): N 126.217 126.217 127.969 -1.752 RESID 107 (A): HA 3.912 3.912 4.008 -0.096 RESID 107 (A): C 178.663 178.663 178.991 -0.328 RESID 107 (A): CA 55.744 55.744 54.800 0.944 RESID 107 (A): CB 19.902 19.902 18.580 1.322 RESID 107 (A): H 8.580 8.580 8.443 0.137 RESID 108 (A): N 114.533 114.533 118.839 -4.306 RESID 108 (A): HA 3.943 3.943 4.123 -0.180 RESID 108 (A): C 178.282 178.282 178.587 -0.305 RESID 108 (A): CA 54.047 54.047 53.984 0.063 RESID 108 (A): CB 19.190 19.190 18.996 0.194 RESID 108 (A): H 8.445 8.445 7.761 0.684 RESID 109 (E): N 115.391 115.391 116.076 -0.685 RESID 109 (E): HA 4.238 4.238 4.435 -0.197 RESID 109 (E): C 176.332 176.332 176.567 -0.235 RESID 109 (E): CA 55.541 55.541 55.745 -0.204 RESID 109 (E): CB 30.400 30.400 31.136 -0.736 RESID 109 (E): H 8.442 8.442 8.172 0.270 RESID 110 (V): N 123.841 123.841 120.761 3.080 RESID 110 (V): HA 3.702 3.702 4.060 -0.358 RESID 110 (V): C 174.370 174.370 175.643 -1.273 RESID 110 (V): CA 63.731 63.731 63.142 0.589 RESID 110 (V): CB 31.337 31.337 32.442 -1.105 RESID 110 (V): H 7.415 7.415 7.464 -0.049 RESID 111 (K): N 127.429 127.429 124.282 3.147 RESID 111 (K): HA 4.859 4.859 4.821 0.038 RESID 111 (K): C 173.545 173.545 173.856 -0.311 RESID 111 (K): CA 52.966 52.966 52.737 0.229 RESID 111 (K): CB 33.950 33.950 32.812 1.139 RESID 111 (K): H 9.357 9.357 9.171 0.186 RESID 112 (P): HA 3.947 3.947 4.391 -0.444 RESID 112 (P): C 177.352 177.352 177.516 -0.164 RESID 112 (P): CA 63.794 63.794 64.204 -0.410 RESID 112 (P): CB 30.987 30.987 31.251 -0.264 RESID 113 (G): N 114.201 114.201 112.932 1.269 RESID 113 (G): C 175.631 175.631 174.438 1.193 RESID 113 (G): CA 45.040 45.040 44.859 0.181 RESID 113 (G): H 8.959 8.959 8.529 0.430 RESID 114 (D): N 120.196 120.196 121.023 -0.827 RESID 114 (D): HA 4.793 4.793 4.670 0.123 RESID 114 (D): C 174.294 174.294 174.529 -0.235 RESID 114 (D): CA 55.690 55.690 54.816 0.875 RESID 114 (D): CB 42.859 42.859 42.153 0.706 RESID 114 (D): H 7.969 7.969 7.659 0.310 RESID 115 (V): N 118.255 118.255 119.810 -1.555 RESID 115 (V): HA 4.633 4.633 4.769 -0.136 RESID 115 (V): C 174.847 174.847 174.381 0.466 RESID 115 (V): CA 61.329 61.329 60.476 0.853 RESID 115 (V): CB 34.050 34.050 33.433 0.617 RESID 115 (V): H 9.226 9.226 8.431 0.795 RESID 116 (V): N 126.711 126.711 129.324 -2.613 RESID 116 (V): HA 4.610 4.610 4.682 -0.072 RESID 116 (V): C 175.688 175.688 175.715 -0.027 RESID 116 (V): CA 60.962 60.962 61.095 -0.133 RESID 116 (V): CB 33.333 33.333 32.809 0.524 RESID 116 (V): H 8.953 8.953 9.225 -0.272 RESID 117 (V): N 127.277 127.277 125.339 1.938 RESID 117 (V): HA 4.421 4.421 4.183 0.238 RESID 117 (V): C 175.254 175.254 174.835 0.419 RESID 117 (V): CA 62.522 62.522 62.872 -0.350 RESID 117 (V): CB 32.997 32.997 32.113 0.884 RESID 117 (V): H 8.095 8.095 8.799 -0.704 RESID 118 (G): N 114.178 114.178 113.479 0.699 RESID 118 (G): C 172.131 172.131 172.035 0.096 RESID 118 (G): CA 43.859 43.859 45.212 -1.353 RESID 118 (G): H 8.672 8.672 8.014 0.658 RESID 119 (V): N 115.050 115.050 119.255 -4.205 RESID 119 (V): HA 4.710 4.710 4.709 0.001 RESID 119 (V): C 176.094 176.094 174.538 1.556 RESID 119 (V): CA 59.556 59.556 59.210 0.346 RESID 119 (V): CB 33.825 33.825 36.545 -2.720 RESID 119 (V): H 8.878 8.878 8.209 0.669 RESID 120 (R): N 122.088 122.088 123.996 -1.908 RESID 120 (R): HA 4.083 4.083 4.508 -0.425 RESID 120 (R): CA 57.109 57.109 56.550 0.560 RESID 120 (R): CB 30.333 30.333 29.109 1.224 RESID 120 (R): H 8.074 8.074 8.212 -0.138 RESID 122 (E): HA 3.847 3.847 3.986 -0.139 RESID 122 (E): C 177.588 177.588 177.387 0.201 RESID 122 (E): CA 58.484 58.484 58.554 -0.070 RESID 122 (E): CB 29.328 29.328 29.093 0.235 RESID 123 (V): N 117.684 117.684 118.066 -0.382 RESID 123 (V): HA 3.552 3.552 3.877 -0.325 RESID 123 (V): C 176.621 176.621 177.953 -1.332 RESID 123 (V): CA 64.512 64.512 65.035 -0.523 RESID 123 (V): CB 31.373 31.373 31.927 -0.554 RESID 123 (V): H 7.478 7.478 7.315 0.163 RESID 124 (L): HA 3.541 3.541 3.918 -0.377 RESID 124 (L): CA 56.172 56.172 56.842 -0.670 RESID 124 (L): CB 41.018 41.018 41.566 -0.548 RESID 125 (R): N 115.731 115.731 116.788 -1.057 RESID 125 (R): HA 4.079 4.079 4.059 0.020 RESID 125 (R): CA 56.395 56.395 57.056 -0.661 RESID 125 (R): CB 30.616 30.616 30.355 0.261 RESID 125 (R): H 7.309 7.309 7.366 -0.057 RESID 128 (I): HA 4.259 4.259 4.118 0.141 RESID 128 (I): C 175.364 175.364 175.244 0.120 RESID 128 (I): CA 60.258 60.258 60.901 -0.643 RESID 128 (I): CB 39.468 39.468 37.851 1.617 RESID 129 (I): N 124.348 124.348 130.760 -6.412 RESID 129 (I): HA 4.134 4.134 4.163 -0.029 RESID 129 (I): C 175.405 175.405 176.240 -0.835 RESID 129 (I): CA 61.037 61.037 60.727 0.310 RESID 129 (I): CB 38.665 38.665 37.393 1.272 RESID 129 (I): H 8.144 8.144 8.648 -0.504 RESID 130 (S): N 119.415 119.415 125.217 -5.802 RESID 130 (S): HA 4.556 4.556 4.397 0.159 RESID 130 (S): C 173.783 173.783 174.376 -0.593 RESID 130 (S): CA 57.557 57.557 58.486 -0.929 RESID 130 (S): CB 64.702 64.702 61.623 3.079 RESID 130 (S): H 8.042 8.042 8.488 -0.446 RESID 131 (K): N 122.113 122.113 123.212 -1.099 RESID 131 (K): HA 4.251 4.251 4.121 0.130 RESID 131 (K): CA 57.112 57.112 56.606 0.506 RESID 131 (K): CB 33.030 33.030 32.459 0.571 RESID 131 (K): H 8.188 8.188 7.815 0.373 RESID 132 (G): N 110.137 110.137 106.258 3.879 RESID 132 (G): C 173.028 173.028 173.627 -0.599 RESID 132 (G): CA 45.721 45.721 45.088 0.633 RESID 132 (G): H 8.434 8.434 8.621 -0.187 RESID 133 (E): N 121.480 121.480 120.530 0.950 RESID 133 (E): HA 4.260 4.260 4.581 -0.321 RESID 133 (E): C 175.341 175.341 175.402 -0.061 RESID 133 (E): CA 55.948 55.948 54.559 1.389 RESID 133 (E): CB 30.426 30.426 30.327 0.099 RESID 133 (E): H 7.586 7.586 8.170 -0.584 RESID 134 (L): HA 4.506 4.506 4.459 0.047 RESID 134 (L): C 175.688 175.688 176.830 -1.142 RESID 134 (L): CA 54.483 54.483 55.044 -0.561 RESID 134 (L): CB 42.588 42.588 42.684 -0.096 RESID 135 (E): N 122.400 122.400 122.394 0.006 RESID 135 (E): HA 4.086 4.086 4.460 -0.374 RESID 135 (E): C 173.258 173.258 175.119 -1.861 RESID 135 (E): CA 54.246 54.246 54.636 -0.390 RESID 135 (E): CB 33.148 33.148 32.877 0.271 RESID 135 (E): H 8.459 8.459 8.532 -0.073 RESID 136 (F): N 123.681 123.681 124.029 -0.348 RESID 136 (F): HA 4.888 4.888 5.431 -0.543 RESID 136 (F): C 175.369 175.369 174.994 0.375 RESID 136 (F): CA 55.810 55.810 55.709 0.101 RESID 136 (F): CB 39.621 39.621 40.019 -0.398 RESID 136 (F): H 8.176 8.176 8.120 0.056 RESID 137 (H): N 124.198 124.198 120.900 3.298 RESID 137 (H): HA 4.656 4.656 4.914 -0.258 RESID 137 (H): C 174.401 174.401 174.005 0.396 RESID 137 (H): CA 54.621 54.621 55.069 -0.448 RESID 137 (H): CB 34.658 34.658 32.767 1.891 RESID 137 (H): H 9.385 9.385 9.293 0.092 RESID 138 (E): N 125.695 125.695 124.621 1.074 RESID 138 (E): HA 4.596 4.596 4.938 -0.342 RESID 138 (E): C 176.395 176.395 175.934 0.461 RESID 138 (E): CA 56.986 56.986 55.459 1.527 RESID 138 (E): CB 31.092 31.092 31.491 -0.399 RESID 138 (E): H 8.687 8.687 8.927 -0.240 RESID 139 (V): N 125.638 125.638 125.828 -0.190 RESID 139 (V): HA 4.041 4.041 4.007 0.034 RESID 139 (V): C 176.776 176.776 175.623 1.153 RESID 139 (V): CA 63.541 63.541 64.220 -0.679 RESID 139 (V): CB 31.861 31.861 32.111 -0.251 RESID 139 (V): H 9.167 9.167 8.891 0.276 RESID 140 (S): N 127.375 127.375 123.536 3.839 RESID 140 (S): HA 4.505 4.505 4.520 -0.015 RESID 140 (S): C 174.469 174.469 174.332 0.137 RESID 140 (S): CA 59.725 59.725 59.651 0.074 RESID 140 (S): CB 64.262 64.262 64.082 0.180 RESID 140 (S): H 9.574 9.574 9.142 0.432 RESID 141 (S): N 112.596 112.596 114.692 -2.096 RESID 141 (S): HA 4.499 4.499 4.789 -0.290 RESID 141 (S): C 171.496 171.496 172.110 -0.614 RESID 141 (S): CA 58.020 58.020 57.868 0.152 RESID 141 (S): CB 64.809 64.809 66.364 -1.555 RESID 141 (S): H 7.633 7.633 7.653 -0.020 RESID 142 (V): N 120.003 120.003 117.577 2.426 RESID 142 (V): HA 5.085 5.085 5.422 -0.337 RESID 142 (V): C 174.988 174.988 174.781 0.207 RESID 142 (V): CA 61.126 61.126 59.721 1.405 RESID 142 (V): CB 35.465 35.465 36.252 -0.787 RESID 142 (V): H 8.332 8.332 8.422 -0.090 RESID 143 (R): N 122.539 122.539 121.403 1.136 RESID 143 (R): HA 4.728 4.728 4.737 -0.009 RESID 143 (R): C 173.524 173.524 174.106 -0.582 RESID 143 (R): CA 54.768 54.768 54.738 0.030 RESID 143 (R): CB 33.835 33.835 33.135 0.700 RESID 143 (R): H 8.437 8.437 8.424 0.013 RESID 144 (I): N 122.940 122.940 122.651 0.289 RESID 144 (I): HA 4.741 4.741 4.833 -0.092 RESID 144 (I): C 176.564 176.564 176.479 0.085 RESID 144 (I): CA 60.667 60.667 61.493 -0.826 RESID 144 (I): CB 38.329 38.329 38.977 -0.648 RESID 144 (I): H 8.398 8.398 8.488 -0.090 RESID 145 (I): N 122.362 122.362 121.582 0.780 RESID 145 (I): HA 4.671 4.671 4.739 -0.068 RESID 145 (I): C 175.094 175.094 174.403 0.691 RESID 145 (I): CA 59.016 59.016 59.271 -0.255 RESID 145 (I): CB 41.387 41.387 42.351 -0.964 RESID 145 (I): H 9.176 9.176 9.072 0.104 RESID 146 (D): N 122.990 122.990 125.213 -2.223 RESID 146 (D): HA 4.560 4.560 5.051 -0.491 RESID 146 (D): C 175.190 175.190 175.532 -0.342 RESID 146 (D): CA 55.437 55.437 54.646 0.791 RESID 146 (D): CB 41.088 41.088 40.398 0.690 RESID 146 (D): H 8.390 8.390 8.645 -0.255 RESID 147 (Y): N 125.108 125.108 124.491 0.617 RESID 147 (Y): HA 4.520 4.520 4.357 0.163 RESID 147 (Y): C 174.060 174.060 175.882 -1.822 RESID 147 (Y): CA 59.911 59.911 59.397 0.514 RESID 147 (Y): CB 42.677 42.677 39.179 3.498 RESID 147 (Y): H 8.396 8.396 8.095 0.301 RESID 148 (N): N 118.814 118.814 118.189 0.625 RESID 148 (N): HA 4.491 4.491 4.404 0.087 RESID 148 (N): C 173.649 173.649 173.466 0.183 RESID 148 (N): CA 53.953 53.953 54.479 -0.526 RESID 148 (N): CB 37.436 37.436 37.303 0.133 RESID 148 (N): H 8.863 8.863 8.233 0.630 RESID 149 (N): N 116.893 116.893 115.932 0.961 RESID 149 (N): HA 4.122 4.122 4.762 -0.640 RESID 149 (N): C 173.934 173.934 173.382 0.552 RESID 149 (N): CA 51.636 51.636 51.744 -0.108 RESID 149 (N): CB 40.339 40.339 41.121 -0.782 RESID 149 (N): H 7.585 7.585 7.987 -0.402 RESID 150 (W): N 120.709 120.709 120.281 0.428 RESID 150 (W): HA 4.678 4.678 5.015 -0.337 RESID 150 (W): C 177.334 177.334 176.571 0.763 RESID 150 (W): CA 57.233 57.233 58.037 -0.804 RESID 150 (W): CB 31.258 31.258 30.006 1.252 RESID 150 (W): H 9.263 9.263 8.398 0.865 RESID 151 (V): N 123.128 123.128 117.827 5.301 RESID 151 (V): HA 4.979 4.979 4.642 0.337 RESID 151 (V): C 174.470 174.470 174.591 -0.121 RESID 151 (V): CA 59.841 59.841 60.210 -0.369 RESID 151 (V): CB 33.993 33.993 33.812 0.181 RESID 151 (V): H 9.823 9.823 9.259 0.564 RESID 152 (Y): N 116.381 116.381 120.687 -4.306 RESID 152 (Y): HA 5.641 5.641 5.771 -0.130 RESID 152 (Y): C 175.174 175.174 174.994 0.180 RESID 152 (Y): CA 56.937 56.937 55.079 1.858 RESID 152 (Y): CB 46.572 46.572 41.908 4.664 RESID 152 (Y): H 8.845 8.845 8.714 0.131 RESID 153 (D): N 115.132 115.132 118.628 -3.496 RESID 153 (D): HA 4.942 4.942 4.534 0.408 RESID 153 (D): CA 53.483 53.483 52.750 0.733 RESID 153 (D): CB 45.493 45.493 45.185 0.308 RESID 153 (D): H 9.159 9.159 9.152 0.007 RESID 154 (L): N 125.403 125.403 121.929 3.474 RESID 154 (L): HA 4.769 4.769 4.840 -0.071 RESID 154 (L): C 174.350 174.350 174.151 0.199 RESID 154 (L): CA 53.766 53.766 54.075 -0.310 RESID 154 (L): CB 44.007 44.007 45.431 -1.424 RESID 154 (L): H 7.726 7.726 8.534 -0.808 RESID 155 (V): N 123.814 123.814 123.227 0.587 RESID 155 (V): HA 3.325 3.325 4.146 -0.821 RESID 155 (V): C 171.326 171.326 173.927 -2.601 RESID 155 (V): CA 65.594 65.594 61.291 4.303 RESID 155 (V): CB 31.323 31.323 33.444 -2.121 RESID 155 (V): H 7.987 7.987 8.773 -0.786 RESID 156 (I): N 129.817 129.817 125.565 4.252 RESID 156 (I): HA 4.590 4.590 4.502 0.088 RESID 156 (I): CA 56.221 56.221 57.397 -1.176 RESID 156 (I): CB 37.152 37.152 37.871 -0.719 RESID 156 (I): H 8.405 8.405 8.574 -0.169 RESID 157 (P): HA 3.960 3.960 3.902 0.058 RESID 157 (P): C 177.753 177.753 177.718 0.035 RESID 157 (P): CA 64.867 64.867 64.381 0.486 RESID 157 (P): CB 32.242 32.242 31.812 0.430 RESID 158 (E): N 114.041 114.041 116.803 -2.762 RESID 158 (E): HA 3.798 3.798 4.164 -0.366 RESID 158 (E): C 177.331 177.331 177.438 -0.107 RESID 158 (E): CA 60.352 60.352 58.115 2.237 RESID 158 (E): CB 29.790 29.790 29.513 0.277 RESID 158 (E): H 8.514 8.514 8.740 -0.226 RESID 159 (T): HA 4.293 4.293 4.450 -0.157 RESID 159 (T): CA 61.164 61.164 61.752 -0.588 RESID 159 (T): CB 69.357 69.357 71.402 -2.045 RESID 160 (H): HA 4.558 4.558 4.043 0.515 RESID 160 (H): CA 56.471 56.471 57.891 -1.420 RESID 160 (H): CB 26.949 26.949 27.031 -0.082 RESID 161 (N): N 112.009 112.009 112.521 -0.512 RESID 161 (N): HA 5.495 5.495 5.687 -0.192 RESID 161 (N): C 172.784 172.784 173.085 -0.301 RESID 161 (N): CA 53.627 53.627 52.872 0.755 RESID 161 (N): CB 43.014 43.014 42.878 0.136 RESID 161 (N): H 7.409 7.409 7.878 -0.469 RESID 162 (F): N 117.936 117.936 116.535 1.401 RESID 162 (F): HA 5.669 5.669 5.477 0.192 RESID 162 (F): C 172.062 172.062 172.968 -0.906 RESID 162 (F): CA 55.767 55.767 56.151 -0.384 RESID 162 (F): CB 42.015 42.015 41.953 0.062 RESID 162 (F): H 9.122 9.122 9.459 -0.337 RESID 163 (I): N 118.944 118.944 120.397 -1.453 RESID 163 (I): HA 4.525 4.525 4.698 -0.173 RESID 163 (I): C 175.944 175.944 175.306 0.638 RESID 163 (I): CA 60.419 60.419 59.612 0.807 RESID 163 (I): CB 39.099 39.099 41.337 -2.238 RESID 163 (I): H 8.138 8.138 8.114 0.024 RESID 164 (A): N 130.875 130.875 129.278 1.597 RESID 164 (A): HA 4.626 4.626 4.624 0.002 RESID 164 (A): C 176.524 176.524 176.484 0.040 RESID 164 (A): CA 50.869 50.869 49.512 1.357 RESID 164 (A): CB 18.245 18.245 18.738 -0.493 RESID 164 (A): H 8.855 8.855 8.403 0.452 RESID 165 (P): HA 4.055 4.055 4.110 -0.055 RESID 165 (P): C 175.696 175.696 177.011 -1.315 RESID 165 (P): CA 65.412 65.412 64.819 0.593 RESID 165 (P): CB 31.471 31.471 31.766 -0.295 RESID 166 (N): N 110.242 110.242 115.008 -4.766 RESID 166 (N): HA 4.406 4.406 4.380 0.026 RESID 166 (N): C 175.829 175.829 175.787 0.042 RESID 166 (N): CA 51.700 51.700 53.588 -1.888 RESID 166 (N): CB 36.810 36.810 37.749 -0.939 RESID 166 (N): H 7.110 7.110 8.199 -1.089 RESID 167 (G): N 107.896 107.896 107.710 0.186 RESID 167 (G): C 174.016 174.016 173.850 0.166 RESID 167 (G): CA 44.914 44.914 45.487 -0.573 RESID 167 (G): H 8.382 8.382 7.870 0.512 RESID 168 (L): N 118.313 118.313 122.152 -3.839 RESID 168 (L): HA 4.056 4.056 4.238 -0.182 RESID 168 (L): C 175.183 175.183 176.898 -1.715 RESID 168 (L): CA 55.870 55.870 54.590 1.280 RESID 168 (L): CB 40.912 40.912 42.478 -1.566 RESID 168 (L): H 7.253 7.253 7.453 -0.200 RESID 169 (V): HA 4.140 4.140 4.439 -0.299 RESID 169 (V): C 175.014 175.014 175.513 -0.499 RESID 169 (V): CA 62.028 62.028 62.398 -0.370 RESID 169 (V): CB 31.514 31.514 31.807 -0.293 RESID 170 (L): N 130.247 130.247 126.199 4.048 RESID 170 (L): HA 4.730 4.730 5.019 -0.289 RESID 170 (L): CA 53.221 53.221 53.300 -0.079 RESID 170 (L): CB 41.853 41.853 44.793 -2.940 RESID 170 (L): H 8.994 8.994 9.025 -0.031 RESID 171 (H): HA 4.565 4.565 4.666 -0.101 RESID 171 (H): CA 55.528 55.528 55.483 0.045 RESID 172 (N): N 125.325 125.325 124.978 0.347 RESID 172 (N): HA 4.714 4.714 4.965 -0.251 RESID 172 (N): CA 55.849 55.849 53.050 2.799 RESID 172 (N): H 7.857 7.857 7.894 -0.037 N HA C CA CB H RESID 3 (A): -4.374 0.050 0.413 0.563 2.333 -0.405 RESID 4 (R): -6.182 0.020 -5.496 -1.032 1.966 -0.438 RESID 5 (D): -2.950 -0.051 -0.670 -2.955 -1.009 -0.065 RESID 6 (T): 3.358 -0.466 -0.724 1.291 0.104 0.099 RESID 7 (E): 5.481 -0.462 0.036 0.764 -0.241 -0.157 RESID 8 (V): -5.915 0.016 -0.108 -1.116 -1.674 -0.190 RESID 9 (Y): -6.249 0.059 0.335 0.473 0.423 -1.775 RESID 10 (Y): 0.601 0.110 -1.084 -0.059 -0.691 -0.798 RESID 11 (E): -1.324 0.112 0.764 -1.270 -0.594 0.387 RESID 12 (N): 3.583 -0.409 4.300 1.432 0.167 -0.367 RESID 13 (D): -9.137 -0.260 ----- -1.780 0.626 -0.138 RESID 14 (T): ----- 0.535 0.230 -2.038 1.752 ----- RESID 15 (V): 3.097 -0.230 0.658 0.657 -1.856 1.195 RESID 16 (P): ----- -0.690 -0.146 -0.185 0.339 ----- RESID 17 (H): -1.295 -0.528 -1.349 -0.471 -2.845 -0.536 RESID 18 (M): -3.768 0.167 0.156 0.570 1.085 -0.661 RESID 19 (E): -1.901 -0.074 -0.076 -0.392 -1.093 -0.319 RESID 20 (S): 1.967 -0.272 0.394 -0.631 0.145 0.003 RESID 21 (I): -3.961 0.195 -1.212 -2.848 -0.341 -0.286 RESID 22 (E): 1.462 -0.488 -0.781 -0.761 0.758 -1.150 RESID 23 (E): 3.687 -0.271 -0.399 0.581 -0.568 -0.362 RESID 24 (M): 2.901 -0.473 -0.031 1.212 -0.335 0.208 RESID 25 (Y): -1.975 -0.241 -0.830 0.989 1.502 0.222 RESID 26 (S): -1.170 -0.032 0.654 -0.357 0.180 -0.445 RESID 27 (K): -0.521 -0.104 0.440 -0.099 -0.140 0.386 RESID 28 (Y): -1.233 -0.162 0.220 2.083 -0.422 -0.065 RESID 29 (A): 4.406 -0.160 1.770 -0.073 -0.285 0.831 RESID 30 (S): -1.738 -0.194 -1.084 -0.134 -0.395 -0.674 RESID 31 (M): -1.591 0.001 -0.849 -0.555 1.798 -0.995 RESID 32 (N): 0.952 -0.093 0.985 0.510 -0.191 0.475 RESID 33 (G): 1.792 ----- -2.680 -0.293 ----- 0.333 RESID 34 (E): -7.402 0.215 0.042 -1.616 3.037 -0.874 RESID 35 (L): -1.525 0.200 -0.476 0.303 0.560 0.285 RESID 36 (P): ----- 0.670 0.818 0.540 -0.695 ----- RESID 37 (F): 4.779 -0.282 -2.738 1.188 0.704 0.254 RESID 38 (D): 5.579 -0.646 -1.292 -0.343 -1.661 -0.230 RESID 39 (N): 4.457 0.011 -0.146 -0.485 -1.006 -0.856 RESID 40 (G): 6.138 ----- 0.984 0.139 ----- 0.817 RESID 41 (Y): 6.257 -0.191 -0.818 0.560 0.689 0.591 RESID 42 (A): -0.388 0.714 1.210 -0.058 1.537 0.240 RESID 43 (V): -1.315 -0.180 0.127 -0.150 1.444 0.227 RESID 44 (P): ----- -0.322 -0.671 0.016 0.063 ----- RESID 45 (L): -7.527 -0.388 -1.319 -0.553 0.814 -0.932 RESID 46 (D): 0.878 -0.013 0.100 -0.179 0.222 -0.315 RESID 47 (N): 0.730 -0.064 -0.369 0.080 1.008 -0.447 RESID 48 (V): 2.374 -0.052 0.518 1.418 -0.897 0.435 RESID 49 (F): -0.187 -0.364 0.086 0.499 0.251 -0.031 RESID 50 (V): -3.125 0.176 1.044 -0.980 -0.768 -0.139 RESID 51 (Y): -3.291 -0.089 -0.730 -1.087 0.472 0.307 RESID 52 (T): 1.446 -0.122 -2.321 -0.785 -0.682 -0.099 RESID 53 (L): 1.137 -0.115 -0.372 -0.449 0.768 0.125 RESID 54 (D): -0.252 0.107 -0.290 -1.050 0.192 0.018 RESID 55 (I): -1.385 -0.352 0.238 2.411 0.826 0.019 RESID 56 (A): 1.090 -0.128 -0.088 0.840 -0.845 0.303 RESID 57 (S): -2.216 -0.075 0.980 -0.069 1.010 -0.989 RESID 58 (G): 2.303 ----- -0.985 0.380 ----- 0.209 RESID 59 (E): -1.526 -0.008 -0.544 1.067 1.573 -0.174 RESID 60 (I): -3.438 0.736 -0.696 -1.923 1.207 -0.495 RESID 61 (K): -3.493 -0.026 -0.320 -0.126 0.223 -0.469 RESID 62 (K): -0.644 0.267 0.685 0.279 0.338 0.011 RESID 63 (T): 0.078 0.035 -0.862 0.300 -0.771 0.223 RESID 64 (R): 1.487 -0.764 1.122 1.666 0.120 -0.718 RESID 65 (A): -2.243 0.030 -0.149 0.081 -0.096 -0.517 RESID 66 (S): -2.072 -0.037 0.520 0.572 -0.416 0.460 RESID 67 (Y): -0.125 -0.215 -0.843 0.873 0.872 -0.062 RESID 68 (I): 0.217 0.597 -1.298 -0.725 1.304 0.021 RESID 69 (Y): 2.601 0.584 0.473 -1.360 0.537 0.096 RESID 70 (R): -0.738 -0.663 -1.790 -0.258 -0.211 -0.270 RESID 71 (E): -4.414 -0.293 -0.493 -0.223 -0.911 -0.923 RESID 72 (K): 3.835 -0.274 0.755 1.236 -0.816 0.118 RESID 73 (V): -1.479 -0.024 -0.388 -0.307 0.914 -0.191 RESID 74 (E): -0.989 -0.218 1.332 2.314 1.037 -0.512 RESID 75 (K): -1.492 0.032 0.090 0.238 0.865 0.394 RESID 76 (L): -7.396 -0.177 0.211 -0.989 -1.748 -0.667 RESID 77 (I): -2.072 -0.273 0.235 -0.819 -1.953 0.115 RESID 78 (E): -2.222 -0.022 -0.203 -0.432 0.794 0.571 RESID 79 (I): 2.685 -0.183 -0.042 0.363 0.322 0.409 RESID 80 (K): 0.003 -0.327 0.213 0.547 -1.463 -0.215 RESID 81 (L): -1.123 0.363 2.205 -0.222 -0.259 -0.664 RESID 82 (S): 3.025 -0.117 -0.911 0.895 -0.511 0.796 RESID 83 (S): -1.868 -0.179 -0.098 -1.154 -0.216 -0.595 RESID 84 (G): -0.672 ----- 0.011 -0.427 ----- 0.063 RESID 85 (Y): -1.957 0.063 -0.058 -1.178 -0.540 -0.810 RESID 86 (S): 0.161 0.031 0.053 0.006 -0.513 0.400 RESID 87 (L): 1.720 -0.180 -2.032 -0.326 -1.091 -0.267 RESID 88 (K): -0.861 0.128 -0.114 0.248 0.418 -0.163 RESID 89 (V): -6.864 0.248 -0.133 -1.349 1.481 -0.265 RESID 90 (T): -2.568 -0.333 -1.247 0.589 -0.399 0.017 RESID 91 (P): ----- -0.127 -1.626 0.906 0.573 ----- RESID 92 (S): -6.620 -0.043 0.176 -1.166 0.778 -0.695 RESID 93 (H): 5.667 -0.630 0.811 2.188 1.835 0.441 RESID 94 (P): ----- -0.210 0.127 -0.203 0.470 ----- RESID 95 (V): 5.462 -0.112 -1.184 0.452 -1.016 0.696 RESID 96 (L): 2.481 -0.261 -0.756 0.398 -1.711 0.417 RESID 97 (L): 0.382 0.064 1.705 -0.027 -0.409 -0.244 RESID 98 (F): -4.165 -0.378 1.417 0.057 -1.938 -0.080 RESID 99 (R): 3.990 -0.058 -0.594 0.086 0.251 0.217 RESID 100 (D): 4.737 -0.061 -0.260 -0.635 -1.666 -0.147 RESID 101 (G): 1.375 ----- 0.369 -0.472 ----- -1.071 RESID 102 (L): -0.505 0.063 0.327 -0.596 0.342 -0.365 RESID 103 (Q): 1.326 -0.180 -0.416 0.760 1.669 0.243 RESID 104 (W): -0.442 -0.305 0.229 -0.899 -1.022 -0.316 RESID 105 (V): 4.258 0.029 -1.139 0.482 1.182 0.390 RESID 106 (P): ----- -0.508 0.164 0.610 0.214 ----- RESID 107 (A): -1.752 -0.096 -0.328 0.944 1.322 0.137 RESID 108 (A): -4.306 -0.180 -0.305 0.063 0.194 0.684 RESID 109 (E): -0.685 -0.197 -0.235 -0.204 -0.736 0.270 RESID 110 (V): 3.080 -0.358 -1.273 0.589 -1.105 -0.049 RESID 111 (K): 3.147 0.038 -0.311 0.229 1.139 0.186 RESID 112 (P): ----- -0.444 -0.164 -0.410 -0.264 ----- RESID 113 (G): 1.269 ----- 1.193 0.181 ----- 0.430 RESID 114 (D): -0.827 0.123 -0.235 0.875 0.706 0.310 RESID 115 (V): -1.555 -0.136 0.466 0.853 0.617 0.795 RESID 116 (V): -2.613 -0.072 -0.027 -0.133 0.524 -0.272 RESID 117 (V): 1.938 0.238 0.419 -0.350 0.884 -0.704 RESID 118 (G): 0.699 ----- 0.096 -1.353 ----- 0.658 RESID 119 (V): -4.205 0.001 1.556 0.346 -2.720 0.669 RESID 120 (R): -1.908 -0.425 ----- 0.560 1.224 -0.138 RESID 122 (E): ----- -0.139 0.201 -0.070 0.235 ----- RESID 123 (V): -0.382 -0.325 -1.332 -0.523 -0.554 0.163 RESID 124 (L): ----- -0.377 ----- -0.670 -0.548 ----- RESID 125 (R): -1.057 0.020 ----- -0.661 0.261 -0.057 RESID 128 (I): ----- 0.141 0.120 -0.643 1.617 ----- RESID 129 (I): -6.412 -0.029 -0.835 0.310 1.272 -0.504 RESID 130 (S): -5.802 0.159 -0.593 -0.929 3.079 -0.446 RESID 131 (K): -1.099 0.130 ----- 0.506 0.571 0.373 RESID 132 (G): 3.879 ----- -0.599 0.633 ----- -0.187 RESID 133 (E): 0.950 -0.321 -0.061 1.389 0.099 -0.584 RESID 134 (L): ----- 0.047 -1.142 -0.561 -0.096 ----- RESID 135 (E): 0.006 -0.374 -1.861 -0.390 0.271 -0.073 RESID 136 (F): -0.348 -0.543 0.375 0.101 -0.398 0.056 RESID 137 (H): 3.298 -0.258 0.396 -0.448 1.891 0.092 RESID 138 (E): 1.074 -0.342 0.461 1.527 -0.399 -0.240 RESID 139 (V): -0.190 0.034 1.153 -0.679 -0.251 0.276 RESID 140 (S): 3.839 -0.015 0.137 0.074 0.180 0.432 RESID 141 (S): -2.096 -0.290 -0.614 0.152 -1.555 -0.020 RESID 142 (V): 2.426 -0.337 0.207 1.405 -0.787 -0.090 RESID 143 (R): 1.136 -0.009 -0.582 0.030 0.700 0.013 RESID 144 (I): 0.289 -0.092 0.085 -0.826 -0.648 -0.090 RESID 145 (I): 0.780 -0.068 0.691 -0.255 -0.964 0.104 RESID 146 (D): -2.223 -0.491 -0.342 0.791 0.690 -0.255 RESID 147 (Y): 0.617 0.163 -1.822 0.514 3.498 0.301 RESID 148 (N): 0.625 0.087 0.183 -0.526 0.133 0.630 RESID 149 (N): 0.961 -0.640 0.552 -0.108 -0.782 -0.402 RESID 150 (W): 0.428 -0.337 0.763 -0.804 1.252 0.865 RESID 151 (V): 5.301 0.337 -0.121 -0.369 0.181 0.564 RESID 152 (Y): -4.306 -0.130 0.180 1.858 4.664 0.131 RESID 153 (D): -3.496 0.408 ----- 0.733 0.308 0.007 RESID 154 (L): 3.474 -0.071 0.199 -0.310 -1.424 -0.808 RESID 155 (V): 0.587 -0.821 -2.601 4.303 -2.121 -0.786 RESID 156 (I): 4.252 0.088 ----- -1.176 -0.719 -0.169 RESID 157 (P): ----- 0.058 0.035 0.486 0.430 ----- RESID 158 (E): -2.762 -0.366 -0.107 2.237 0.277 -0.226 RESID 159 (T): ----- -0.157 ----- -0.588 -2.045 ----- RESID 160 (H): ----- 0.515 ----- -1.420 -0.082 ----- RESID 161 (N): -0.512 -0.192 -0.301 0.755 0.136 -0.469 RESID 162 (F): 1.401 0.192 -0.906 -0.384 0.062 -0.337 RESID 163 (I): -1.453 -0.173 0.638 0.807 -2.238 0.024 RESID 164 (A): 1.597 0.002 0.040 1.357 -0.493 0.452 RESID 165 (P): ----- -0.055 -1.315 0.593 -0.295 ----- RESID 166 (N): -4.766 0.026 0.042 -1.888 -0.939 -1.089 RESID 167 (G): 0.186 ----- 0.166 -0.573 ----- 0.512 RESID 168 (L): -3.839 -0.182 -1.715 1.280 -1.566 -0.200 RESID 169 (V): ----- -0.299 -0.499 -0.370 -0.293 ----- RESID 170 (L): 4.048 -0.289 ----- -0.079 -2.940 -0.031 RESID 171 (H): ----- -0.101 ----- 0.045 ----- ----- RESID 172 (N): 0.347 -0.251 ----- 2.799 ----- -0.037 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 150 Average Difference: 0.245 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 177 Average Difference: 0.090 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 156 Average Difference: 0.166 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 168 Average Difference: -0.044 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 157 Average Difference: -0.058 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 150 Average Difference: 0.068 +/- 0.486 ppm