For BMRB entry 18028: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 122.281 -1.932 RESID 2 (D): HA 4.585 4.585 4.869 -0.284 RESID 2 (D): CA 51.960 51.960 54.020 -2.060 RESID 2 (D): H 8.502 8.502 8.458 0.044 RESID 3 (Q): N 119.648 119.648 120.616 -0.968 RESID 3 (Q): HA 4.212 4.212 4.567 -0.355 RESID 3 (Q): CA 52.735 52.735 55.400 -2.665 RESID 3 (Q): H 8.200 8.200 8.465 -0.265 RESID 4 (L): N 123.025 123.025 124.860 -1.835 RESID 4 (L): HA 4.540 4.540 4.511 0.029 RESID 4 (L): CA 51.658 51.658 54.849 -3.191 RESID 4 (L): H 8.181 8.181 8.317 -0.136 RESID 5 (T): N 112.894 112.894 117.472 -4.578 RESID 5 (T): HA 4.271 4.271 4.510 -0.239 RESID 5 (T): CA 57.687 57.687 59.972 -2.285 RESID 5 (T): H 8.615 8.615 8.088 0.527 RESID 6 (E): N 120.209 120.209 120.049 0.160 RESID 6 (E): HA 3.797 3.797 3.972 -0.175 RESID 6 (E): CA 57.247 57.247 59.519 -2.272 RESID 6 (E): H 8.882 8.882 8.842 0.040 RESID 7 (E): N 119.415 119.415 117.349 2.066 RESID 7 (E): HA 3.861 3.861 4.193 -0.332 RESID 7 (E): CA 57.198 57.198 58.536 -1.338 RESID 7 (E): H 8.545 8.545 8.579 -0.034 RESID 8 (Q): N 119.809 119.809 118.774 1.035 RESID 8 (Q): HA 3.861 3.861 4.497 -0.636 RESID 8 (Q): CA 55.976 55.976 57.780 -1.804 RESID 8 (Q): H 7.587 7.587 7.786 -0.199 RESID 9 (I): N 119.415 119.415 119.648 -0.233 RESID 9 (I): HA 3.712 3.712 3.979 -0.267 RESID 9 (I): CA 63.796 63.796 64.075 -0.279 RESID 9 (I): H 8.268 8.268 8.155 0.114 RESID 10 (A): N 121.044 121.044 122.338 -1.294 RESID 10 (A): HA 3.925 3.925 4.112 -0.187 RESID 10 (A): CA 52.702 52.702 55.261 -2.559 RESID 10 (A): H 7.840 7.840 7.802 0.038 RESID 11 (E): N 119.113 119.113 117.752 1.361 RESID 11 (E): HA 3.949 3.949 4.199 -0.250 RESID 11 (E): CA 56.563 56.563 58.434 -1.871 RESID 11 (E): H 7.635 7.635 8.194 -0.559 RESID 12 (F): N 119.662 119.662 119.802 -0.140 RESID 12 (F): HA 4.777 4.777 4.607 0.170 RESID 12 (F): CA 56.954 56.954 60.653 -3.699 RESID 12 (F): H 8.446 8.446 7.605 0.841 RESID 13 (K): N 123.557 123.557 119.997 3.560 RESID 13 (K): HA 3.903 3.903 4.646 -0.743 RESID 13 (K): CA 57.296 57.296 59.144 -1.848 RESID 13 (K): H 9.107 9.107 8.484 0.623 RESID 14 (E): N 119.239 119.239 119.387 -0.148 RESID 14 (E): HA 3.949 3.949 4.132 -0.183 RESID 14 (E): CA 56.465 56.465 59.628 -3.163 RESID 14 (E): H 7.652 7.652 8.321 -0.669 RESID 15 (A): N 122.048 122.048 120.765 1.283 RESID 15 (A): HA 3.993 3.993 4.329 -0.336 RESID 15 (A): CA 52.751 52.751 54.904 -2.153 RESID 15 (A): H 7.781 7.781 8.089 -0.308 RESID 16 (F): N 118.962 118.962 119.424 -0.462 RESID 16 (F): HA 3.095 3.095 4.396 -1.301 RESID 16 (F): CA 59.544 59.544 59.963 -0.419 RESID 16 (F): H 8.767 8.767 7.627 1.140 RESID 17 (S): N 111.534 111.534 115.953 -4.419 RESID 17 (S): HA 3.883 3.883 4.367 -0.484 RESID 17 (S): CA 58.567 58.567 61.025 -2.458 RESID 17 (S): H 7.828 7.828 8.829 -1.001 RESID 18 (L): N 121.260 121.260 119.753 1.507 RESID 18 (L): HA 3.861 3.861 4.154 -0.293 RESID 18 (L): CA 54.608 54.608 56.254 -1.646 RESID 18 (L): H 7.240 7.240 7.275 -0.035 RESID 19 (F): N 114.235 114.235 112.910 1.325 RESID 19 (F): HA 3.963 3.963 4.137 -0.174 RESID 19 (F): CA 57.247 57.247 59.430 -2.183 RESID 19 (F): H 7.070 7.070 7.339 -0.269 RESID 20 (D): N 115.761 115.761 118.069 -2.308 RESID 20 (D): HA 4.343 4.343 4.824 -0.481 RESID 20 (D): CA 49.476 49.476 52.700 -3.224 RESID 20 (D): H 7.667 7.667 7.387 0.280 RESID 21 (K): N 124.906 124.906 123.695 1.211 RESID 21 (K): HA 3.786 3.786 4.185 -0.399 RESID 21 (K): CA 56.025 56.025 57.899 -1.874 RESID 21 (K): H 7.548 7.548 8.493 -0.945 RESID 22 (D): N 113.609 113.609 117.999 -4.390 RESID 22 (D): HA 4.431 4.431 4.720 -0.289 RESID 22 (D): CA 49.965 49.965 53.720 -3.755 RESID 22 (D): H 7.952 7.952 7.842 0.110 RESID 23 (G): N 109.369 109.369 110.604 -1.235 RESID 23 (G): CA 44.442 44.442 46.002 -1.560 RESID 23 (G): H 7.602 7.602 8.363 -0.761 RESID 24 (D): N 120.643 120.643 119.140 1.503 RESID 24 (D): HA 4.329 4.329 4.582 -0.253 RESID 24 (D): CA 51.040 51.040 53.876 -2.836 RESID 24 (D): H 8.266 8.266 8.153 0.113 RESID 25 (G): N 113.205 113.205 107.032 6.173 RESID 25 (G): CA 42.683 42.683 45.100 -2.417 RESID 25 (G): H 10.543 10.543 8.559 1.984 RESID 26 (T): N 112.852 112.852 116.542 -3.690 RESID 26 (T): HA 5.140 5.140 5.888 -0.748 RESID 26 (T): CA 56.954 56.954 61.508 -4.554 RESID 26 (T): H 8.020 8.020 7.824 0.196 RESID 27 (I): N 127.005 127.005 121.246 5.759 RESID 27 (I): HA 4.670 4.670 4.591 0.079 RESID 27 (I): CA 57.931 57.931 58.975 -1.044 RESID 27 (I): H 9.689 9.689 8.290 1.399 RESID 28 (T): N 116.439 116.439 114.640 1.799 RESID 28 (T): HA 4.713 4.713 4.498 0.215 RESID 28 (T): CA 56.612 56.612 60.822 -4.210 RESID 28 (T): H 8.275 8.275 8.709 -0.434 RESID 29 (T): N 113.258 113.258 116.940 -3.682 RESID 29 (T): HA 3.612 3.612 4.032 -0.420 RESID 29 (T): CA 63.845 63.845 64.951 -1.106 RESID 29 (T): H 9.057 9.057 8.692 0.365 RESID 30 (K): N 121.230 121.230 118.968 2.262 RESID 30 (K): HA 4.003 4.003 4.203 -0.200 RESID 30 (K): CA 56.465 56.465 58.271 -1.806 RESID 30 (K): H 7.578 7.578 8.022 -0.444 RESID 31 (E): N 122.002 122.002 118.688 3.314 RESID 31 (E): HA 3.840 3.840 4.152 -0.312 RESID 31 (E): CA 57.149 57.149 58.194 -1.045 RESID 31 (E): H 7.712 7.712 7.591 0.121 RESID 32 (L): N 119.182 119.182 119.890 -0.708 RESID 32 (L): HA 3.925 3.925 4.291 -0.366 RESID 32 (L): CA 55.529 55.529 58.165 -2.636 RESID 32 (L): H 8.520 8.520 7.675 0.845 RESID 33 (G): N 103.688 103.688 103.891 -0.203 RESID 33 (G): CA 45.664 45.664 47.213 -1.549 RESID 33 (G): H 8.384 8.384 8.716 -0.332 RESID 34 (T): N 117.399 117.399 116.354 1.045 RESID 34 (T): HA 3.816 3.816 4.145 -0.329 RESID 34 (T): CA 64.285 64.285 65.177 -0.892 RESID 34 (T): H 7.928 7.928 7.185 0.743 RESID 35 (V): N 120.256 120.256 118.560 1.696 RESID 35 (V): H 7.091 7.091 7.471 -0.380 RESID 36 (M): N 117.757 117.757 118.822 -1.065 RESID 36 (M): HA 3.861 3.861 4.196 -0.335 RESID 36 (M): CA 57.101 57.101 57.138 -0.037 RESID 36 (M): H 8.321 8.321 8.506 -0.185 RESID 37 (R): N 117.647 117.647 119.069 -1.422 RESID 37 (R): HA 4.654 4.654 4.018 0.636 RESID 37 (R): CA 56.172 56.172 59.186 -3.014 RESID 37 (R): H 8.236 8.236 8.034 0.202 RESID 38 (S): N 118.974 118.974 112.647 6.327 RESID 38 (S): HA 4.074 4.074 4.267 -0.193 RESID 38 (S): CA 59.251 59.251 59.357 -0.106 RESID 38 (S): H 7.874 7.874 7.778 0.096 RESID 39 (L): N 118.804 118.804 121.117 -2.313 RESID 39 (L): HA 4.074 4.074 4.053 0.021 RESID 39 (L): CA 51.333 51.333 55.761 -4.428 RESID 39 (L): H 7.258 7.258 7.609 -0.351 RESID 40 (G): N 104.887 104.887 105.071 -0.184 RESID 40 (G): CA 42.878 42.878 45.071 -2.193 RESID 40 (G): H 7.462 7.462 7.873 -0.411 RESID 41 (Q): N 118.032 118.032 121.499 -3.467 RESID 41 (Q): HA 4.390 4.390 4.503 -0.113 RESID 41 (Q): CA 51.187 51.187 54.913 -3.726 RESID 41 (Q): H 7.860 7.860 7.709 0.151 RESID 42 (N): N 115.627 115.627 120.862 -5.235 RESID 42 (N): HA 5.054 5.054 4.929 0.125 RESID 42 (N): CA 48.694 48.694 50.171 -1.477 RESID 42 (N): H 8.566 8.566 8.319 0.247 RESID 44 (T): N 113.553 113.553 114.103 -0.550 RESID 44 (T): HA 4.321 4.321 4.222 0.099 RESID 44 (T): CA 57.638 57.638 61.954 -4.316 RESID 44 (T): H 8.907 8.907 8.260 0.647 RESID 45 (E): N 120.447 120.447 121.862 -1.415 RESID 45 (E): HA 3.817 3.817 3.946 -0.129 RESID 45 (E): CA 57.101 57.101 59.377 -2.276 RESID 45 (E): H 8.654 8.654 8.806 -0.152 RESID 46 (A): N 120.615 120.615 121.623 -1.008 RESID 46 (A): HA 3.925 3.925 4.297 -0.372 RESID 46 (A): CA 52.311 52.311 54.109 -1.798 RESID 46 (A): H 8.137 8.137 8.140 -0.003 RESID 47 (E): N 118.078 118.078 116.902 1.176 RESID 47 (E): HA 3.876 3.876 4.371 -0.495 RESID 47 (E): CA 56.270 56.270 58.471 -2.201 RESID 47 (E): H 7.589 7.589 8.428 -0.839 RESID 48 (L): N 120.241 120.241 114.029 6.212 RESID 48 (L): HA 3.927 3.927 4.567 -0.640 RESID 48 (L): CA 55.048 55.048 56.839 -1.791 RESID 48 (L): H 7.868 7.868 7.410 0.459 RESID 49 (Q): N 117.939 117.939 119.510 -1.571 RESID 49 (Q): HA 3.901 3.901 4.098 -0.197 RESID 49 (Q): CA 55.732 55.732 58.124 -2.392 RESID 49 (Q): H 8.031 8.031 7.743 0.288 RESID 50 (D): N 119.284 119.284 119.343 -0.059 RESID 50 (D): HA 4.179 4.179 4.471 -0.292 RESID 50 (D): CA 54.706 54.706 56.528 -1.822 RESID 50 (D): H 8.010 8.010 7.848 0.162 RESID 51 (M): N 119.253 119.253 117.011 2.242 RESID 51 (M): HA 3.923 3.923 4.451 -0.528 RESID 51 (M): CA 56.563 56.563 58.247 -1.684 RESID 51 (M): H 7.609 7.609 7.337 0.272 RESID 52 (I): N 117.584 117.584 115.820 1.764 RESID 52 (I): HA 3.328 3.328 3.910 -0.582 RESID 52 (I): CA 61.890 61.890 63.157 -1.267 RESID 52 (I): H 7.514 7.514 7.357 0.157 RESID 53 (N): N 117.126 117.126 119.333 -2.207 RESID 53 (N): HA 4.222 4.222 4.473 -0.251 RESID 53 (N): CA 53.093 53.093 55.424 -2.331 RESID 53 (N): H 8.418 8.418 7.843 0.575 RESID 54 (E): N 116.395 116.395 117.492 -1.097 RESID 54 (E): HA 3.861 3.861 4.084 -0.223 RESID 54 (E): CA 56.123 56.123 58.758 -2.635 RESID 54 (E): H 7.460 7.460 8.215 -0.755 RESID 55 (V): N 108.622 108.622 116.531 -7.909 RESID 55 (V): HA 3.905 3.905 4.136 -0.231 RESID 55 (V): CA 58.176 58.176 61.792 -3.616 RESID 55 (V): H 7.044 7.044 7.361 -0.317 RESID 56 (D): N 121.492 121.492 121.146 0.346 RESID 56 (D): HA 4.463 4.463 4.269 0.194 RESID 56 (D): CA 50.991 50.991 55.447 -4.456 RESID 56 (D): H 7.560 7.560 7.891 -0.331 RESID 57 (A): N 131.811 131.811 124.711 7.100 RESID 57 (A): HA 4.053 4.053 4.121 -0.068 RESID 57 (A): CA 51.480 51.480 53.522 -2.042 RESID 57 (A): H 8.359 8.359 8.703 -0.344 RESID 58 (D): N 113.609 113.609 117.478 -3.869 RESID 58 (D): HA 4.453 4.453 4.680 -0.227 RESID 58 (D): CA 49.916 49.916 54.187 -4.271 RESID 58 (D): H 7.978 7.978 8.358 -0.380 RESID 59 (G): N 108.143 108.143 108.012 0.131 RESID 59 (G): CA 44.491 44.491 46.044 -1.553 RESID 59 (G): H 7.424 7.424 8.628 -1.204 RESID 60 (N): N 118.109 118.109 116.874 1.235 RESID 60 (N): HA 4.492 4.492 4.800 -0.308 RESID 60 (N): CA 49.769 49.769 52.901 -3.132 RESID 60 (N): H 7.916 7.916 8.499 -0.583 RESID 61 (G): N 113.247 113.247 106.873 6.374 RESID 61 (G): CA 42.878 42.878 44.880 -2.002 RESID 61 (G): H 10.485 10.485 8.314 2.171 RESID 62 (T): N 108.699 108.699 113.873 -5.174 RESID 62 (T): HA 4.606 4.606 4.770 -0.164 RESID 62 (T): CA 56.661 56.661 60.723 -4.062 RESID 62 (T): H 7.511 7.511 7.492 0.019 RESID 63 (I): N 122.717 122.717 122.649 0.068 RESID 63 (I): HA 4.606 4.606 4.522 0.084 RESID 63 (I): CA 57.101 57.101 59.087 -1.986 RESID 63 (I): H 8.732 8.732 7.790 0.942 RESID 64 (D): N 127.818 127.818 126.241 1.577 RESID 64 (D): HA 5.075 5.075 5.344 -0.269 RESID 64 (D): CA 49.378 49.378 54.298 -4.920 RESID 64 (D): H 8.707 8.707 8.484 0.223 RESID 65 (F): N 118.653 118.653 120.248 -1.595 RESID 65 (F): HA 3.861 3.861 4.891 -1.030 RESID 65 (F): CA 60.717 60.717 63.460 -2.743 RESID 65 (F): H 8.847 8.847 8.879 -0.032 RESID 67 (E): N 117.690 117.690 116.443 1.247 RESID 67 (E): HA 3.861 3.861 4.381 -0.520 RESID 67 (E): CA 56.337 56.337 58.377 -2.040 RESID 67 (E): H 7.948 7.948 8.645 -0.697 RESID 68 (F): N 123.348 123.348 118.120 5.228 RESID 68 (F): HA 3.840 3.840 4.502 -0.662 RESID 68 (F): CA 58.727 58.727 59.550 -0.822 RESID 68 (F): H 8.760 8.760 7.562 1.198 RESID 69 (L): N 118.822 118.822 118.577 0.245 RESID 69 (L): HA 3.801 3.801 3.825 -0.024 RESID 69 (L): CA 55.158 55.158 56.370 -1.212 RESID 69 (L): H 8.400 8.400 7.222 1.178 RESID 70 (T): N 116.379 116.379 113.666 2.713 RESID 70 (T): HA 3.641 3.641 3.925 -0.284 RESID 70 (T): CA 63.843 63.843 65.437 -1.594 RESID 70 (T): H 7.540 7.540 7.547 -0.007 RESID 71 (M): N 121.678 121.678 119.714 1.964 RESID 71 (M): HA 3.752 3.752 4.385 -0.633 RESID 71 (M): CA 56.303 56.303 56.807 -0.504 RESID 71 (M): H 7.721 7.721 8.017 -0.296 RESID 72 (M): N 116.476 116.476 117.179 -0.703 RESID 72 (M): HA 3.774 3.774 4.432 -0.658 RESID 72 (M): CA 53.307 53.307 56.552 -3.245 RESID 72 (M): H 7.969 7.969 7.669 0.300 RESID 73 (A): N 121.540 121.540 121.894 -0.354 RESID 73 (A): HA 3.880 3.880 4.212 -0.332 RESID 73 (A): CA 52.095 52.095 53.601 -1.506 RESID 73 (A): H 8.059 8.059 7.812 0.247 RESID 74 (R): N 115.761 115.761 117.940 -2.179 RESID 74 (R): HA 3.883 3.883 4.332 -0.449 RESID 74 (R): CA 55.731 55.731 57.531 -1.800 RESID 74 (R): H 7.353 7.353 7.790 -0.437 RESID 75 (K): N 117.213 117.213 117.864 -0.651 RESID 75 (K): HA 3.905 3.905 4.349 -0.444 RESID 75 (K): CA 53.947 53.947 57.219 -3.272 RESID 75 (K): H 7.621 7.621 7.992 -0.371 RESID 76 (M): N 117.986 117.986 117.852 0.134 RESID 76 (M): HA 4.212 4.212 4.227 -0.015 RESID 76 (M): CA 53.947 53.947 59.434 -5.487 RESID 76 (M): H 7.779 7.779 7.642 0.137 RESID 77 (K): N 119.979 119.979 115.925 4.054 RESID 77 (K): HA 4.212 4.212 4.254 -0.042 RESID 77 (K): CA 54.283 54.283 56.689 -2.406 RESID 77 (K): H 7.646 7.646 8.186 -0.540 RESID 78 (D): N 119.333 119.333 118.414 0.919 RESID 78 (D): HA 4.562 4.562 4.618 -0.056 RESID 78 (D): CA 52.061 52.061 55.204 -3.143 RESID 78 (D): H 8.007 8.007 8.437 -0.430 RESID 79 (T): N 112.721 112.721 109.885 2.836 RESID 79 (T): HA 4.625 4.625 4.557 0.068 RESID 79 (T): CA 59.030 59.030 61.775 -2.745 RESID 79 (T): H 7.590 7.590 7.610 -0.020 RESID 80 (D): N 122.829 122.829 121.579 1.250 RESID 80 (D): HA 4.180 4.180 4.812 -0.632 RESID 80 (D): CA 50.850 50.850 55.407 -4.557 RESID 80 (D): H 8.349 8.349 8.485 -0.136 RESID 81 (S): N 117.571 117.571 119.503 -1.932 RESID 81 (S): HA 3.861 3.861 4.739 -0.878 RESID 81 (S): CA 57.717 57.717 59.322 -1.605 RESID 81 (S): H 8.235 8.235 8.611 -0.376 RESID 82 (E): N 121.904 121.904 122.581 -0.677 RESID 82 (E): HA 3.883 3.883 4.030 -0.147 RESID 82 (E): CA 56.707 56.707 59.324 -2.617 RESID 82 (E): H 8.372 8.372 7.973 0.399 RESID 83 (E): N 119.340 119.340 117.748 1.592 RESID 83 (E): HA 3.883 3.883 4.127 -0.244 RESID 83 (E): CA 56.606 56.606 58.770 -2.163 RESID 83 (E): H 8.036 8.036 7.937 0.099 RESID 84 (E): N 118.279 118.279 118.565 -0.286 RESID 84 (E): HA 3.871 3.871 4.503 -0.632 RESID 84 (E): CA 56.606 56.606 57.862 -1.256 RESID 84 (E): H 8.153 8.153 8.217 -0.064 RESID 85 (I): N 120.905 120.905 119.126 1.779 RESID 85 (I): HA 3.584 3.584 3.774 -0.190 RESID 85 (I): CA 63.439 63.439 64.937 -1.498 RESID 85 (I): H 7.910 7.910 7.108 0.802 RESID 86 (R): N 121.722 121.722 117.784 3.938 RESID 86 (R): HA 3.927 3.927 4.095 -0.168 RESID 86 (R): CA 57.515 57.515 58.893 -1.378 RESID 86 (R): H 8.227 8.227 8.167 0.060 RESID 87 (E): N 118.369 118.369 120.709 -2.340 RESID 87 (E): HA 3.861 3.861 4.113 -0.252 RESID 87 (E): CA 56.606 56.606 59.452 -2.846 RESID 87 (E): H 8.156 8.156 7.508 0.648 RESID 88 (A): N 120.389 120.389 121.201 -0.812 RESID 88 (A): HA 3.949 3.949 4.410 -0.461 RESID 88 (A): CA 52.263 52.263 55.364 -3.101 RESID 88 (A): H 7.884 7.884 7.882 0.002 RESID 89 (F): N 118.191 118.191 117.624 0.567 RESID 89 (F): HA 3.115 3.115 4.609 -1.494 RESID 89 (F): CA 59.703 59.703 60.391 -0.688 RESID 89 (F): H 8.446 8.446 7.913 0.533 RESID 90 (R): N 116.070 116.070 117.685 -1.615 RESID 90 (R): HA 3.905 3.905 4.137 -0.232 RESID 90 (R): CA 56.168 56.168 58.449 -2.280 RESID 90 (R): H 7.762 7.762 7.564 0.198 RESID 91 (V): N 118.202 118.202 117.947 0.255 RESID 91 (V): HA 3.243 3.243 3.879 -0.636 RESID 91 (V): CA 63.357 63.357 64.643 -1.286 RESID 91 (V): H 7.229 7.229 7.961 -0.732 RESID 92 (F): N 113.143 113.143 117.215 -4.072 RESID 92 (F): HA 3.967 3.967 4.256 -0.289 RESID 92 (F): CA 58.029 58.029 60.741 -2.712 RESID 92 (F): H 6.690 6.690 7.733 -1.043 RESID 93 (D): N 116.549 116.549 117.920 -1.371 RESID 93 (D): HA 4.436 4.436 4.448 -0.012 RESID 93 (D): CA 49.525 49.525 55.454 -5.929 RESID 93 (D): H 7.860 7.860 7.821 0.039 RESID 94 (K): N 125.339 125.339 124.600 0.739 RESID 94 (K): HA 3.776 3.776 4.127 -0.351 RESID 94 (K): CA 55.976 55.976 58.619 -2.643 RESID 94 (K): H 7.595 7.595 8.290 -0.695 RESID 95 (D): N 114.015 114.015 116.243 -2.228 RESID 95 (D): HA 4.415 4.415 4.685 -0.270 RESID 95 (D): CA 50.307 50.307 53.770 -3.463 RESID 95 (D): H 8.091 8.091 8.242 -0.151 RESID 96 (G): N 109.044 109.044 108.727 0.317 RESID 96 (G): CA 44.344 44.344 45.490 -1.146 RESID 96 (G): H 7.659 7.659 8.046 -0.387 RESID 97 (N): N 119.575 119.575 118.252 1.323 RESID 97 (N): HA 4.500 4.500 4.618 -0.118 RESID 97 (N): CA 49.916 49.916 52.719 -2.804 RESID 97 (N): H 8.243 8.243 8.317 -0.074 RESID 98 (G): N 112.392 112.392 106.025 6.367 RESID 98 (G): CA 42.292 42.292 45.105 -2.813 RESID 98 (G): H 10.445 10.445 7.938 2.507 RESID 99 (Y): N 116.256 116.256 117.333 -1.077 RESID 99 (Y): HA 4.841 4.841 5.894 -1.053 RESID 99 (Y): CA 53.582 53.582 54.736 -1.155 RESID 99 (Y): H 7.568 7.568 7.163 0.405 RESID 100 (I): N 127.103 127.103 123.623 3.480 RESID 100 (I): HA 4.457 4.457 4.443 0.014 RESID 100 (I): CA 58.616 58.616 60.541 -1.925 RESID 100 (I): H 9.957 9.957 8.508 1.449 RESID 101 (S): N 123.768 123.768 122.727 1.041 RESID 101 (S): HA 4.711 4.711 4.812 -0.101 RESID 101 (S): CA 52.897 52.897 57.502 -4.605 RESID 101 (S): H 8.845 8.845 8.442 0.403 RESID 102 (A): N 122.940 122.940 127.650 -4.710 RESID 102 (A): HA 3.733 3.733 4.185 -0.452 RESID 102 (A): CA 53.093 53.093 53.961 -0.868 RESID 102 (A): H 9.185 9.185 8.735 0.450 RESID 103 (A): N 118.443 118.443 121.471 -3.028 RESID 103 (A): HA 3.861 3.861 4.370 -0.509 RESID 103 (A): CA 52.409 52.409 54.939 -2.530 RESID 103 (A): H 8.132 8.132 7.962 0.170 RESID 104 (E): N 120.268 120.268 116.487 3.781 RESID 104 (E): HA 3.839 3.839 4.232 -0.393 RESID 104 (E): CA 56.563 56.563 58.032 -1.469 RESID 104 (E): H 7.782 7.782 8.066 -0.284 RESID 105 (L): N 121.501 121.501 121.136 0.365 RESID 105 (L): HA 3.962 3.962 4.027 -0.065 RESID 105 (L): CA 55.732 55.732 58.252 -2.520 RESID 105 (L): H 8.231 8.231 7.389 0.842 RESID 106 (R): N 118.625 118.625 116.140 2.485 RESID 106 (R): HA 3.861 3.861 4.148 -0.287 RESID 106 (R): CA 57.345 57.345 57.536 -0.191 RESID 106 (R): H 8.774 8.774 7.695 1.079 RESID 107 (H): N 119.052 119.052 117.812 1.240 RESID 107 (H): HA 3.876 3.876 4.373 -0.497 RESID 107 (H): CA 56.807 56.807 59.112 -2.305 RESID 107 (H): H 7.946 7.946 8.252 -0.306 RESID 108 (V): N 119.160 119.160 118.686 0.474 RESID 108 (V): HA 3.442 3.442 3.869 -0.427 RESID 108 (V): CA 64.285 64.285 65.399 -1.114 RESID 108 (V): H 7.713 7.713 7.537 0.176 RESID 109 (M): N 115.318 115.318 116.848 -1.530 RESID 109 (M): HA 4.139 4.139 4.433 -0.294 RESID 109 (M): CA 54.461 54.461 56.227 -1.766 RESID 109 (M): H 8.130 8.130 7.587 0.543 RESID 110 (T): N 116.846 116.846 116.058 0.788 RESID 110 (T): HA 3.879 3.879 3.942 -0.063 RESID 110 (T): CA 63.845 63.845 65.392 -1.547 RESID 110 (T): H 8.515 8.515 7.809 0.706 RESID 111 (N): N 123.887 123.887 119.070 4.817 RESID 111 (N): HA 4.202 4.202 4.529 -0.327 RESID 111 (N): CA 53.093 53.093 54.842 -1.749 RESID 111 (N): H 7.877 7.877 8.013 -0.136 RESID 112 (L): N 118.372 118.372 116.862 1.510 RESID 112 (L): HA 4.124 4.124 4.333 -0.209 RESID 112 (L): CA 52.653 52.653 54.686 -2.033 RESID 112 (L): H 7.672 7.672 7.361 0.311 RESID 113 (G): N 106.860 106.860 105.706 1.154 RESID 113 (G): CA 42.536 42.536 44.208 -1.672 RESID 113 (G): H 7.704 7.704 7.363 0.341 RESID 114 (E): N 120.133 120.133 121.254 -1.121 RESID 114 (E): HA 4.168 4.168 4.508 -0.340 RESID 114 (E): CA 52.067 52.067 56.041 -3.974 RESID 114 (E): H 7.871 7.871 7.854 0.017 RESID 115 (K): N 124.987 124.987 121.069 3.918 RESID 115 (K): HA 4.223 4.223 4.381 -0.158 RESID 115 (K): CA 52.848 52.848 56.395 -3.546 RESID 115 (K): H 8.494 8.494 8.442 0.052 RESID 116 (L): N 124.868 124.868 119.611 5.257 RESID 116 (L): HA 4.244 4.244 4.555 -0.311 RESID 116 (L): CA 51.089 51.089 53.830 -2.741 RESID 116 (L): H 7.978 7.978 7.487 0.491 RESID 117 (T): N 114.337 114.337 110.978 3.359 RESID 117 (T): HA 4.611 4.611 4.464 0.147 RESID 117 (T): CA 57.834 57.834 59.862 -2.028 RESID 117 (T): H 9.129 9.129 8.010 1.119 RESID 118 (D): N 120.881 120.881 122.557 -1.676 RESID 118 (D): HA 4.031 4.031 4.303 -0.272 RESID 118 (D): CA 55.243 55.243 57.356 -2.113 RESID 118 (D): H 8.767 8.767 8.976 -0.209 RESID 119 (E): N 119.298 119.298 119.012 0.286 RESID 119 (E): HA 3.927 3.927 4.368 -0.441 RESID 119 (E): CA 57.149 57.149 58.337 -1.188 RESID 119 (E): H 8.521 8.521 8.445 0.076 RESID 120 (E): N 120.118 120.118 120.209 -0.091 RESID 120 (E): HA 3.847 3.847 4.139 -0.292 RESID 120 (E): CA 56.319 56.319 58.634 -2.315 RESID 120 (E): H 7.577 7.577 7.807 -0.230 RESID 121 (V): N 122.079 122.079 116.588 5.491 RESID 121 (V): HA 3.423 3.423 3.867 -0.444 RESID 121 (V): CA 64.090 64.090 63.796 0.294 RESID 121 (V): H 7.852 7.852 7.577 0.275 RESID 122 (D): N 120.225 120.225 120.929 -0.704 RESID 122 (D): HA 4.170 4.170 4.252 -0.082 RESID 122 (D): CA 54.901 54.901 58.273 -3.372 RESID 122 (D): H 7.882 7.882 7.945 -0.063 RESID 123 (E): N 119.175 119.175 118.200 0.975 RESID 123 (E): HA 3.796 3.796 4.093 -0.297 RESID 123 (E): CA 56.612 56.612 58.038 -1.426 RESID 123 (E): H 7.814 7.814 7.606 0.208 RESID 124 (M): N 119.067 119.067 117.025 2.042 RESID 124 (M): HA 3.818 3.818 4.320 -0.502 RESID 124 (M): CA 56.905 56.905 58.562 -1.657 RESID 124 (M): H 7.431 7.431 8.435 -1.004 RESID 125 (I): N 118.171 118.171 119.102 -0.931 RESID 125 (I): HA 3.380 3.380 3.592 -0.212 RESID 125 (I): CA 60.131 60.131 64.664 -4.533 RESID 125 (I): H 7.710 7.710 7.383 0.327 RESID 126 (R): N 117.910 117.910 117.621 0.289 RESID 126 (R): HA 3.883 3.883 3.978 -0.095 RESID 126 (R): CA 56.673 56.673 58.580 -1.907 RESID 126 (R): H 7.951 7.951 8.384 -0.433 RESID 127 (E): N 117.507 117.507 116.330 1.177 RESID 127 (E): HA 3.861 3.861 4.283 -0.422 RESID 127 (E): CA 56.319 56.319 58.083 -1.764 RESID 127 (E): H 7.600 7.600 7.884 -0.284 RESID 128 (A): N 116.595 116.595 119.642 -3.047 RESID 128 (A): HA 4.500 4.500 4.395 0.105 RESID 128 (A): CA 48.205 48.205 51.374 -3.169 RESID 128 (A): H 7.171 7.171 7.814 -0.643 RESID 129 (D): N 118.048 118.048 120.835 -2.787 RESID 129 (D): HA 4.351 4.351 4.709 -0.358 RESID 129 (D): CA 51.822 51.822 54.167 -2.345 RESID 129 (D): H 7.830 7.830 8.236 -0.406 RESID 130 (I): N 128.000 128.000 122.232 5.768 RESID 130 (I): HA 3.797 3.797 4.076 -0.279 RESID 130 (I): CA 60.522 60.522 62.783 -2.261 RESID 130 (I): H 8.140 8.140 7.785 0.355 RESID 131 (D): N 116.678 116.678 118.945 -2.267 RESID 131 (D): HA 4.343 4.343 4.706 -0.363 RESID 131 (D): CA 51.187 51.187 54.329 -3.142 RESID 131 (D): H 8.188 8.188 8.133 0.055 RESID 132 (G): N 108.469 108.469 107.960 0.509 RESID 132 (G): CA 44.638 44.638 45.932 -1.294 RESID 132 (G): H 7.551 7.551 7.990 -0.439 RESID 133 (D): N 120.377 120.377 120.570 -0.193 RESID 133 (D): HA 4.329 4.329 4.591 -0.262 RESID 133 (D): CA 50.942 50.942 52.479 -1.537 RESID 133 (D): H 8.211 8.211 7.925 0.286 RESID 134 (G): N 112.182 112.182 107.389 4.793 RESID 134 (G): CA 43.122 43.122 45.429 -2.307 RESID 134 (G): H 9.933 9.933 8.022 1.911 RESID 135 (Q): N 115.288 115.288 115.893 -0.605 RESID 135 (Q): HA 4.844 4.844 4.792 0.052 RESID 135 (Q): CA 50.454 50.454 53.789 -3.335 RESID 135 (Q): H 7.840 7.840 7.384 0.456 RESID 136 (V): N 125.238 125.238 115.783 9.455 RESID 136 (V): HA 5.139 5.139 4.431 0.708 RESID 136 (V): CA 58.713 58.713 59.683 -0.970 RESID 136 (V): H 8.977 8.977 8.034 0.943 RESID 137 (N): N 129.014 129.014 123.927 5.087 RESID 137 (N): HA 5.156 5.156 5.716 -0.560 RESID 137 (N): CA 48.352 48.352 52.167 -3.815 RESID 137 (N): H 9.391 9.391 8.760 0.631 RESID 138 (Y): N 118.562 118.562 120.158 -1.596 RESID 138 (Y): HA 4.277 4.277 4.388 -0.111 RESID 138 (Y): CA 59.669 59.669 61.267 -1.598 RESID 138 (Y): H 8.153 8.153 9.126 -0.973 RESID 139 (E): N 118.555 118.555 116.322 2.233 RESID 139 (E): HA 3.511 3.511 4.174 -0.663 RESID 139 (E): CA 57.540 57.540 59.227 -1.687 RESID 139 (E): H 7.985 7.985 8.882 -0.897 RESID 140 (E): N 119.774 119.774 119.060 0.714 RESID 140 (E): HA 3.774 3.774 4.173 -0.399 RESID 140 (E): CA 56.025 56.025 58.323 -2.298 RESID 140 (E): H 8.665 8.665 7.747 0.918 RESID 141 (F): N 124.147 124.147 119.973 4.174 RESID 141 (F): HA 3.627 3.627 4.080 -0.453 RESID 141 (F): CA 59.447 59.447 62.126 -2.679 RESID 141 (F): H 8.520 8.520 7.764 0.756 RESID 142 (V): N 119.144 119.144 117.918 1.226 RESID 142 (V): HA 2.947 2.947 3.734 -0.787 RESID 142 (V): CA 64.432 64.432 65.265 -0.833 RESID 142 (V): H 8.642 8.642 8.121 0.521 RESID 143 (Q): N 120.173 120.173 118.544 1.629 RESID 143 (Q): HA 3.726 3.726 4.156 -0.430 RESID 143 (Q): CA 56.514 56.514 58.636 -2.122 RESID 143 (Q): H 7.795 7.795 7.677 0.118 RESID 144 (M): N 118.573 118.573 115.064 3.509 RESID 144 (M): HA 3.832 3.832 4.511 -0.679 RESID 144 (M): CA 55.683 55.683 58.122 -2.439 RESID 144 (M): H 7.401 7.401 8.038 -0.637 RESID 145 (M): N 114.177 114.177 118.381 -4.204 RESID 145 (M): HA 3.905 3.905 4.342 -0.437 RESID 145 (M): CA 53.630 53.630 57.729 -4.099 RESID 145 (M): H 7.531 7.531 8.562 -1.031 RESID 146 (T): N 109.158 109.158 112.215 -3.057 RESID 146 (T): HA 4.587 4.587 4.236 0.351 RESID 146 (T): CA 59.251 59.251 64.280 -5.029 RESID 146 (T): H 7.587 7.587 7.575 0.012 RESID 147 (A): N 126.868 126.868 125.056 1.812 RESID 147 (A): HA 4.095 4.095 4.647 -0.552 RESID 147 (A): CA 50.307 50.307 50.631 -0.324 RESID 147 (A): H 7.381 7.381 7.604 -0.223 N HA C CA CB H RESID 3 (Q): -0.968 -0.355 ----- -2.665 ----- -0.265 RESID 4 (L): -1.835 0.029 ----- -3.191 ----- -0.136 RESID 5 (T): -4.578 -0.239 ----- -2.285 ----- 0.527 RESID 6 (E): 0.160 -0.175 ----- -2.272 ----- 0.040 RESID 7 (E): 2.066 -0.332 ----- -1.338 ----- -0.034 RESID 8 (Q): 1.035 -0.636 ----- -1.804 ----- -0.199 RESID 9 (I): -0.233 -0.267 ----- -0.279 ----- 0.114 RESID 10 (A): -1.294 -0.187 ----- -2.559 ----- 0.038 RESID 11 (E): 1.361 -0.250 ----- -1.871 ----- -0.559 RESID 12 (F): -0.140 0.170 ----- -3.699 ----- 0.841 RESID 13 (K): 3.560 -0.743 ----- -1.848 ----- 0.623 RESID 14 (E): -0.148 -0.183 ----- -3.163 ----- -0.669 RESID 15 (A): 1.283 -0.336 ----- -2.153 ----- -0.308 RESID 16 (F): -0.462 -1.301 ----- -0.419 ----- 1.140 RESID 17 (S): -4.419 -0.484 ----- -2.458 ----- -1.001 RESID 18 (L): 1.507 -0.293 ----- -1.646 ----- -0.035 RESID 19 (F): 1.325 -0.174 ----- -2.183 ----- -0.269 RESID 20 (D): -2.308 -0.481 ----- -3.224 ----- 0.280 RESID 21 (K): 1.211 -0.399 ----- -1.874 ----- -0.945 RESID 22 (D): -4.390 -0.289 ----- -3.755 ----- 0.110 RESID 23 (G): -1.235 ----- ----- -1.560 ----- -0.761 RESID 24 (D): 1.503 -0.253 ----- -2.836 ----- 0.113 RESID 25 (G): 6.173 ----- ----- -2.417 ----- 1.984 RESID 26 (T): -3.690 -0.748 ----- -4.554 ----- 0.196 RESID 27 (I): 5.759 0.079 ----- -1.044 ----- 1.399 RESID 28 (T): 1.799 0.215 ----- -4.210 ----- -0.434 RESID 29 (T): -3.682 -0.420 ----- -1.106 ----- 0.365 RESID 30 (K): 2.262 -0.200 ----- -1.806 ----- -0.444 RESID 31 (E): 3.314 -0.312 ----- -1.045 ----- 0.121 RESID 32 (L): -0.708 -0.366 ----- -2.636 ----- 0.845 RESID 33 (G): -0.203 ----- ----- -1.549 ----- -0.332 RESID 34 (T): 1.045 -0.329 ----- -0.892 ----- 0.743 RESID 35 (V): 1.696 ----- ----- ----- ----- -0.380 RESID 36 (M): -1.065 -0.335 ----- -0.037 ----- -0.185 RESID 37 (R): -1.422 0.636 ----- -3.014 ----- 0.202 RESID 38 (S): 6.327 -0.193 ----- -0.106 ----- 0.096 RESID 39 (L): -2.313 0.021 ----- -4.428 ----- -0.351 RESID 40 (G): -0.184 ----- ----- -2.193 ----- -0.411 RESID 41 (Q): -3.467 -0.113 ----- -3.726 ----- 0.151 RESID 42 (N): -5.235 0.125 ----- -1.477 ----- 0.247 RESID 44 (T): -0.550 0.099 ----- -4.316 ----- 0.647 RESID 45 (E): -1.415 -0.129 ----- -2.276 ----- -0.152 RESID 46 (A): -1.008 -0.372 ----- -1.798 ----- -0.003 RESID 47 (E): 1.176 -0.495 ----- -2.201 ----- -0.839 RESID 48 (L): 6.212 -0.640 ----- -1.791 ----- 0.459 RESID 49 (Q): -1.571 -0.197 ----- -2.392 ----- 0.288 RESID 50 (D): -0.059 -0.292 ----- -1.822 ----- 0.162 RESID 51 (M): 2.242 -0.528 ----- -1.684 ----- 0.272 RESID 52 (I): 1.764 -0.582 ----- -1.267 ----- 0.157 RESID 53 (N): -2.207 -0.251 ----- -2.331 ----- 0.575 RESID 54 (E): -1.097 -0.223 ----- -2.635 ----- -0.755 RESID 55 (V): -7.909 -0.231 ----- -3.616 ----- -0.317 RESID 56 (D): 0.346 0.194 ----- -4.456 ----- -0.331 RESID 57 (A): 7.100 -0.068 ----- -2.042 ----- -0.344 RESID 58 (D): -3.869 -0.227 ----- -4.271 ----- -0.380 RESID 59 (G): 0.131 ----- ----- -1.553 ----- -1.204 RESID 60 (N): 1.235 -0.308 ----- -3.132 ----- -0.583 RESID 61 (G): 6.374 ----- ----- -2.002 ----- 2.171 RESID 62 (T): -5.174 -0.164 ----- -4.062 ----- 0.019 RESID 63 (I): 0.068 0.084 ----- -1.986 ----- 0.942 RESID 64 (D): 1.577 -0.269 ----- -4.920 ----- 0.223 RESID 65 (F): -1.595 -1.030 ----- -2.743 ----- -0.032 RESID 67 (E): 1.247 -0.520 ----- -2.040 ----- -0.697 RESID 68 (F): 5.228 -0.662 ----- -0.822 ----- 1.198 RESID 69 (L): 0.245 -0.024 ----- -1.212 ----- 1.178 RESID 70 (T): 2.713 -0.284 ----- -1.594 ----- -0.007 RESID 71 (M): 1.964 -0.633 ----- -0.504 ----- -0.296 RESID 72 (M): -0.703 -0.658 ----- -3.245 ----- 0.300 RESID 73 (A): -0.354 -0.332 ----- -1.506 ----- 0.247 RESID 74 (R): -2.179 -0.449 ----- -1.800 ----- -0.437 RESID 75 (K): -0.651 -0.444 ----- -3.272 ----- -0.371 RESID 76 (M): 0.134 -0.015 ----- -5.487 ----- 0.137 RESID 77 (K): 4.054 -0.042 ----- -2.406 ----- -0.540 RESID 78 (D): 0.919 -0.056 ----- -3.143 ----- -0.430 RESID 79 (T): 2.836 0.068 ----- -2.745 ----- -0.020 RESID 80 (D): 1.250 -0.632 ----- -4.557 ----- -0.136 RESID 81 (S): -1.932 -0.878 ----- -1.605 ----- -0.376 RESID 82 (E): -0.677 -0.147 ----- -2.617 ----- 0.399 RESID 83 (E): 1.592 -0.244 ----- -2.163 ----- 0.099 RESID 84 (E): -0.286 -0.632 ----- -1.256 ----- -0.064 RESID 85 (I): 1.779 -0.190 ----- -1.498 ----- 0.802 RESID 86 (R): 3.938 -0.168 ----- -1.378 ----- 0.060 RESID 87 (E): -2.340 -0.252 ----- -2.846 ----- 0.648 RESID 88 (A): -0.812 -0.461 ----- -3.101 ----- 0.002 RESID 89 (F): 0.567 -1.494 ----- -0.688 ----- 0.533 RESID 90 (R): -1.615 -0.232 ----- -2.280 ----- 0.198 RESID 91 (V): 0.255 -0.636 ----- -1.286 ----- -0.732 RESID 92 (F): -4.072 -0.289 ----- -2.712 ----- -1.043 RESID 93 (D): -1.371 -0.012 ----- -5.929 ----- 0.039 RESID 94 (K): 0.739 -0.351 ----- -2.643 ----- -0.695 RESID 95 (D): -2.228 -0.270 ----- -3.463 ----- -0.151 RESID 96 (G): 0.317 ----- ----- -1.146 ----- -0.387 RESID 97 (N): 1.323 -0.118 ----- -2.804 ----- -0.074 RESID 98 (G): 6.367 ----- ----- -2.813 ----- 2.507 RESID 99 (Y): -1.077 -1.053 ----- -1.155 ----- 0.405 RESID 100 (I): 3.480 0.014 ----- -1.925 ----- 1.449 RESID 101 (S): 1.041 -0.101 ----- -4.605 ----- 0.403 RESID 102 (A): -4.710 -0.452 ----- -0.868 ----- 0.450 RESID 103 (A): -3.028 -0.509 ----- -2.530 ----- 0.170 RESID 104 (E): 3.781 -0.393 ----- -1.469 ----- -0.284 RESID 105 (L): 0.365 -0.065 ----- -2.520 ----- 0.842 RESID 106 (R): 2.485 -0.287 ----- -0.191 ----- 1.079 RESID 107 (H): 1.240 -0.497 ----- -2.305 ----- -0.306 RESID 108 (V): 0.474 -0.427 ----- -1.114 ----- 0.176 RESID 109 (M): -1.530 -0.294 ----- -1.766 ----- 0.543 RESID 110 (T): 0.788 -0.063 ----- -1.547 ----- 0.706 RESID 111 (N): 4.817 -0.327 ----- -1.749 ----- -0.136 RESID 112 (L): 1.510 -0.209 ----- -2.033 ----- 0.311 RESID 113 (G): 1.154 ----- ----- -1.672 ----- 0.341 RESID 114 (E): -1.121 -0.340 ----- -3.974 ----- 0.017 RESID 115 (K): 3.918 -0.158 ----- -3.546 ----- 0.052 RESID 116 (L): 5.257 -0.311 ----- -2.741 ----- 0.491 RESID 117 (T): 3.359 0.147 ----- -2.028 ----- 1.119 RESID 118 (D): -1.676 -0.272 ----- -2.113 ----- -0.209 RESID 119 (E): 0.286 -0.441 ----- -1.188 ----- 0.076 RESID 120 (E): -0.091 -0.292 ----- -2.315 ----- -0.230 RESID 121 (V): 5.491 -0.444 ----- 0.294 ----- 0.275 RESID 122 (D): -0.704 -0.082 ----- -3.372 ----- -0.063 RESID 123 (E): 0.975 -0.297 ----- -1.426 ----- 0.208 RESID 124 (M): 2.042 -0.502 ----- -1.657 ----- -1.004 RESID 125 (I): -0.931 -0.212 ----- -4.533 ----- 0.327 RESID 126 (R): 0.289 -0.095 ----- -1.907 ----- -0.433 RESID 127 (E): 1.177 -0.422 ----- -1.764 ----- -0.284 RESID 128 (A): -3.047 0.105 ----- -3.169 ----- -0.643 RESID 129 (D): -2.787 -0.358 ----- -2.345 ----- -0.406 RESID 130 (I): 5.768 -0.279 ----- -2.261 ----- 0.355 RESID 131 (D): -2.267 -0.363 ----- -3.142 ----- 0.055 RESID 132 (G): 0.509 ----- ----- -1.294 ----- -0.439 RESID 133 (D): -0.193 -0.262 ----- -1.537 ----- 0.286 RESID 134 (G): 4.793 ----- ----- -2.307 ----- 1.911 RESID 135 (Q): -0.605 0.052 ----- -3.335 ----- 0.456 RESID 136 (V): 9.455 0.708 ----- -0.970 ----- 0.943 RESID 137 (N): 5.087 -0.560 ----- -3.815 ----- 0.631 RESID 138 (Y): -1.596 -0.111 ----- -1.598 ----- -0.973 RESID 139 (E): 2.233 -0.663 ----- -1.687 ----- -0.897 RESID 140 (E): 0.714 -0.399 ----- -2.298 ----- 0.918 RESID 141 (F): 4.174 -0.453 ----- -2.679 ----- 0.756 RESID 142 (V): 1.226 -0.787 ----- -0.833 ----- 0.521 RESID 143 (Q): 1.629 -0.430 ----- -2.122 ----- 0.118 RESID 144 (M): 3.509 -0.679 ----- -2.439 ----- -0.637 RESID 145 (M): -4.204 -0.437 ----- -4.099 ----- -1.031 RESID 146 (T): -3.057 0.351 ----- -5.029 ----- 0.012 RESID 147 (A): 1.812 -0.552 ----- -0.324 ----- -0.223 DATA CS_STAT_INFO N RMS: 2.902 ppm Count: 144 Average Difference: -0.484 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 154 Average Difference: 0.247 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.586 ppm Count: 143 Average Difference: 2.309 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 144 Average Difference: -0.094 +/- 0.640 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.672 -1.323 RESID 2 (D): HA 4.585 4.585 4.880 -0.295 RESID 2 (D): CA 51.960 51.960 54.089 -2.129 RESID 2 (D): H 8.502 8.502 8.412 0.090 RESID 3 (Q): N 119.648 119.648 120.466 -0.818 RESID 3 (Q): HA 4.212 4.212 4.582 -0.370 RESID 3 (Q): CA 52.735 52.735 55.246 -2.511 RESID 3 (Q): H 8.200 8.200 8.463 -0.263 RESID 4 (L): N 123.025 123.025 124.416 -1.391 RESID 4 (L): HA 4.540 4.540 4.770 -0.230 RESID 4 (L): CA 51.658 51.658 54.824 -3.166 RESID 4 (L): H 8.181 8.181 8.484 -0.303 RESID 5 (T): N 112.894 112.894 115.513 -2.619 RESID 5 (T): HA 4.271 4.271 4.602 -0.331 RESID 5 (T): CA 57.687 57.687 60.255 -2.568 RESID 5 (T): H 8.615 8.615 8.030 0.585 RESID 6 (E): N 120.209 120.209 119.741 0.468 RESID 6 (E): HA 3.797 3.797 3.970 -0.173 RESID 6 (E): CA 57.247 57.247 59.641 -2.394 RESID 6 (E): H 8.882 8.882 8.864 0.018 RESID 7 (E): N 119.415 119.415 118.111 1.304 RESID 7 (E): HA 3.861 3.861 4.205 -0.344 RESID 7 (E): CA 57.198 57.198 58.539 -1.341 RESID 7 (E): H 8.545 8.545 7.978 0.567 RESID 8 (Q): N 119.809 119.809 117.570 2.239 RESID 8 (Q): HA 3.861 3.861 4.331 -0.470 RESID 8 (Q): CA 55.976 55.976 56.856 -0.880 RESID 8 (Q): H 7.587 7.587 7.655 -0.068 RESID 9 (I): N 119.415 119.415 120.338 -0.923 RESID 9 (I): HA 3.712 3.712 4.019 -0.307 RESID 9 (I): CA 63.796 63.796 64.570 -0.774 RESID 9 (I): H 8.268 8.268 8.579 -0.311 RESID 10 (A): N 121.044 121.044 121.769 -0.725 RESID 10 (A): HA 3.925 3.925 4.109 -0.183 RESID 10 (A): CA 52.702 52.702 55.557 -2.855 RESID 10 (A): H 7.840 7.840 7.973 -0.133 RESID 11 (E): N 119.113 119.113 117.471 1.642 RESID 11 (E): HA 3.949 3.949 4.110 -0.161 RESID 11 (E): CA 56.563 56.563 58.528 -1.965 RESID 11 (E): H 7.635 7.635 8.463 -0.828 RESID 12 (F): N 119.662 119.662 118.540 1.122 RESID 12 (F): HA 4.777 4.777 4.650 0.127 RESID 12 (F): CA 56.954 56.954 59.739 -2.785 RESID 12 (F): H 8.446 8.446 7.373 1.073 RESID 13 (K): N 123.557 123.557 121.284 2.273 RESID 13 (K): HA 3.903 3.903 4.430 -0.527 RESID 13 (K): CA 57.296 57.296 59.691 -2.395 RESID 13 (K): H 9.107 9.107 9.175 -0.068 RESID 14 (E): N 119.239 119.239 119.088 0.151 RESID 14 (E): HA 3.949 3.949 3.999 -0.050 RESID 14 (E): CA 56.465 56.465 59.586 -3.120 RESID 14 (E): H 7.652 7.652 8.090 -0.438 RESID 15 (A): N 122.048 122.048 120.521 1.527 RESID 15 (A): HA 3.993 3.993 3.830 0.163 RESID 15 (A): CA 52.751 52.751 54.222 -1.471 RESID 15 (A): H 7.781 7.781 7.501 0.280 RESID 16 (F): N 118.962 118.962 117.662 1.300 RESID 16 (F): HA 3.095 3.095 3.896 -0.801 RESID 16 (F): CA 59.544 59.544 60.104 -0.560 RESID 16 (F): H 8.767 8.767 7.584 1.183 RESID 17 (S): N 111.534 111.534 114.496 -2.962 RESID 17 (S): HA 3.883 3.883 4.248 -0.365 RESID 17 (S): CA 58.567 58.567 59.552 -0.985 RESID 17 (S): H 7.828 7.828 8.157 -0.329 RESID 18 (L): N 121.260 121.260 118.473 2.787 RESID 18 (L): HA 3.861 3.861 4.280 -0.419 RESID 18 (L): CA 54.608 54.608 56.650 -2.042 RESID 18 (L): H 7.240 7.240 7.167 0.073 RESID 19 (F): N 114.235 114.235 110.454 3.781 RESID 19 (F): HA 3.963 3.963 4.356 -0.393 RESID 19 (F): CA 57.247 57.247 56.182 1.065 RESID 19 (F): H 7.070 7.070 6.528 0.542 RESID 20 (D): N 115.761 115.761 121.953 -6.192 RESID 20 (D): HA 4.343 4.343 4.821 -0.478 RESID 20 (D): CA 49.476 49.476 54.509 -5.033 RESID 20 (D): H 7.667 7.667 7.376 0.291 RESID 21 (K): N 124.906 124.906 123.596 1.310 RESID 21 (K): HA 3.786 3.786 4.208 -0.422 RESID 21 (K): CA 56.025 56.025 58.048 -2.023 RESID 21 (K): H 7.548 7.548 8.655 -1.107 RESID 22 (D): N 113.609 113.609 118.094 -4.485 RESID 22 (D): HA 4.431 4.431 4.695 -0.264 RESID 22 (D): CA 49.965 49.965 53.892 -3.927 RESID 22 (D): H 7.952 7.952 8.339 -0.387 RESID 23 (G): N 109.369 109.369 110.619 -1.250 RESID 23 (G): CA 44.442 44.442 45.399 -0.957 RESID 23 (G): H 7.602 7.602 8.127 -0.525 RESID 24 (D): N 120.643 120.643 120.439 0.204 RESID 24 (D): HA 4.329 4.329 4.604 -0.275 RESID 24 (D): CA 51.040 51.040 54.849 -3.809 RESID 24 (D): H 8.266 8.266 8.461 -0.195 RESID 25 (G): N 113.205 113.205 108.460 4.745 RESID 25 (G): CA 42.683 42.683 45.549 -2.866 RESID 25 (G): H 10.543 10.543 8.257 2.286 RESID 26 (T): N 112.852 112.852 112.095 0.757 RESID 26 (T): HA 5.140 5.140 4.735 0.405 RESID 26 (T): CA 56.954 56.954 60.796 -3.842 RESID 26 (T): H 8.020 8.020 7.526 0.494 RESID 27 (I): N 127.005 127.005 119.859 7.146 RESID 27 (I): HA 4.670 4.670 4.579 0.091 RESID 27 (I): CA 57.931 57.931 58.841 -0.910 RESID 27 (I): H 9.689 9.689 7.971 1.718 RESID 28 (T): N 116.439 116.439 114.386 2.053 RESID 28 (T): HA 4.713 4.713 4.299 0.414 RESID 28 (T): CA 56.612 56.612 62.128 -5.516 RESID 28 (T): H 8.275 8.275 8.375 -0.100 RESID 29 (T): N 113.258 113.258 116.772 -3.514 RESID 29 (T): HA 3.612 3.612 3.959 -0.347 RESID 29 (T): CA 63.845 63.845 64.840 -0.995 RESID 29 (T): H 9.057 9.057 8.722 0.335 RESID 30 (K): N 121.230 121.230 117.954 3.276 RESID 30 (K): HA 4.003 4.003 4.146 -0.143 RESID 30 (K): CA 56.465 56.465 58.086 -1.621 RESID 30 (K): H 7.578 7.578 8.166 -0.588 RESID 31 (E): N 122.002 122.002 119.805 2.197 RESID 31 (E): HA 3.840 3.840 4.152 -0.312 RESID 31 (E): CA 57.149 57.149 58.444 -1.295 RESID 31 (E): H 7.712 7.712 7.539 0.173 RESID 32 (L): N 119.182 119.182 119.984 -0.802 RESID 32 (L): HA 3.925 3.925 3.964 -0.039 RESID 32 (L): CA 55.529 55.529 58.135 -2.606 RESID 32 (L): H 8.520 8.520 7.665 0.855 RESID 33 (G): N 103.688 103.688 104.213 -0.525 RESID 33 (G): CA 45.664 45.664 47.362 -1.698 RESID 33 (G): H 8.384 8.384 8.743 -0.359 RESID 34 (T): N 117.399 117.399 118.031 -0.632 RESID 34 (T): HA 3.816 3.816 4.123 -0.307 RESID 34 (T): CA 64.285 64.285 65.482 -1.197 RESID 34 (T): H 7.928 7.928 7.259 0.669 RESID 35 (V): N 120.256 120.256 117.093 3.163 RESID 35 (V): H 7.091 7.091 7.406 -0.315 RESID 36 (M): N 117.757 117.757 119.635 -1.878 RESID 36 (M): HA 3.861 3.861 3.970 -0.109 RESID 36 (M): CA 57.101 57.101 59.492 -2.391 RESID 36 (M): H 8.321 8.321 8.948 -0.627 RESID 37 (R): N 117.647 117.647 117.740 -0.093 RESID 37 (R): HA 4.654 4.654 4.030 0.624 RESID 37 (R): CA 56.172 56.172 58.855 -2.683 RESID 37 (R): H 8.236 8.236 7.605 0.631 RESID 38 (S): N 118.974 118.974 114.360 4.614 RESID 38 (S): HA 4.074 4.074 4.360 -0.286 RESID 38 (S): CA 59.251 59.251 59.662 -0.411 RESID 38 (S): H 7.874 7.874 7.928 -0.054 RESID 39 (L): N 118.804 118.804 119.641 -0.837 RESID 39 (L): HA 4.074 4.074 3.883 0.191 RESID 39 (L): CA 51.333 51.333 55.680 -4.347 RESID 39 (L): H 7.258 7.258 7.287 -0.029 RESID 40 (G): N 104.887 104.887 104.876 0.011 RESID 40 (G): CA 42.878 42.878 44.486 -1.608 RESID 40 (G): H 7.462 7.462 7.831 -0.369 RESID 41 (Q): N 118.032 118.032 121.879 -3.847 RESID 41 (Q): HA 4.390 4.390 4.264 0.126 RESID 41 (Q): CA 51.187 51.187 55.621 -4.434 RESID 41 (Q): H 7.860 7.860 7.789 0.071 RESID 42 (N): N 115.627 115.627 124.695 -9.068 RESID 42 (N): HA 5.054 5.054 4.967 0.087 RESID 42 (N): CA 48.694 48.694 51.102 -2.408 RESID 42 (N): H 8.566 8.566 8.430 0.136 RESID 44 (T): N 113.553 113.553 114.097 -0.544 RESID 44 (T): HA 4.321 4.321 4.302 0.019 RESID 44 (T): CA 57.638 57.638 61.523 -3.885 RESID 44 (T): H 8.907 8.907 8.156 0.751 RESID 45 (E): N 120.447 120.447 121.857 -1.410 RESID 45 (E): HA 3.817 3.817 3.931 -0.114 RESID 45 (E): CA 57.101 57.101 60.136 -3.035 RESID 45 (E): H 8.654 8.654 8.777 -0.123 RESID 46 (A): N 120.615 120.615 119.433 1.182 RESID 46 (A): HA 3.925 3.925 4.599 -0.674 RESID 46 (A): CA 52.311 52.311 54.101 -1.790 RESID 46 (A): H 8.137 8.137 8.113 0.024 RESID 47 (E): N 118.078 118.078 116.964 1.114 RESID 47 (E): HA 3.876 3.876 4.357 -0.481 RESID 47 (E): CA 56.270 56.270 58.404 -2.134 RESID 47 (E): H 7.589 7.589 8.359 -0.770 RESID 48 (L): N 120.241 120.241 113.570 6.671 RESID 48 (L): HA 3.927 3.927 4.524 -0.597 RESID 48 (L): CA 55.048 55.048 56.748 -1.700 RESID 48 (L): H 7.868 7.868 7.328 0.540 RESID 49 (Q): N 117.939 117.939 117.451 0.488 RESID 49 (Q): HA 3.901 3.901 4.156 -0.255 RESID 49 (Q): CA 55.732 55.732 57.762 -2.030 RESID 49 (Q): H 8.031 8.031 7.820 0.211 RESID 50 (D): N 119.284 119.284 120.770 -1.486 RESID 50 (D): HA 4.179 4.179 4.515 -0.336 RESID 50 (D): CA 54.706 54.706 56.698 -1.992 RESID 50 (D): H 8.010 8.010 7.904 0.106 RESID 51 (M): N 119.253 119.253 117.124 2.129 RESID 51 (M): HA 3.923 3.923 4.581 -0.658 RESID 51 (M): CA 56.563 56.563 57.165 -0.602 RESID 51 (M): H 7.609 7.609 7.394 0.215 RESID 52 (I): N 117.584 117.584 116.220 1.364 RESID 52 (I): HA 3.328 3.328 3.915 -0.587 RESID 52 (I): CA 61.890 61.890 63.058 -1.168 RESID 52 (I): H 7.514 7.514 7.402 0.112 RESID 53 (N): N 117.126 117.126 119.112 -1.986 RESID 53 (N): HA 4.222 4.222 4.533 -0.311 RESID 53 (N): CA 53.093 53.093 55.707 -2.614 RESID 53 (N): H 8.418 8.418 7.819 0.599 RESID 54 (E): N 116.395 116.395 116.924 -0.529 RESID 54 (E): HA 3.861 3.861 4.102 -0.241 RESID 54 (E): CA 56.123 56.123 58.425 -2.302 RESID 54 (E): H 7.460 7.460 7.949 -0.489 RESID 55 (V): N 108.622 108.622 116.598 -7.976 RESID 55 (V): HA 3.905 3.905 4.226 -0.321 RESID 55 (V): CA 58.176 58.176 61.883 -3.707 RESID 55 (V): H 7.044 7.044 7.370 -0.326 RESID 56 (D): N 121.492 121.492 121.001 0.491 RESID 56 (D): HA 4.463 4.463 4.233 0.230 RESID 56 (D): CA 50.991 50.991 55.171 -4.180 RESID 56 (D): H 7.560 7.560 8.036 -0.476 RESID 57 (A): N 131.811 131.811 124.415 7.396 RESID 57 (A): HA 4.053 4.053 4.092 -0.039 RESID 57 (A): CA 51.480 51.480 53.634 -2.154 RESID 57 (A): H 8.359 8.359 8.377 -0.017 RESID 58 (D): N 113.609 113.609 116.766 -3.157 RESID 58 (D): HA 4.453 4.453 4.708 -0.255 RESID 58 (D): CA 49.916 49.916 53.802 -3.886 RESID 58 (D): H 7.978 7.978 8.195 -0.217 RESID 59 (G): N 108.143 108.143 108.463 -0.320 RESID 59 (G): CA 44.491 44.491 46.343 -1.852 RESID 59 (G): H 7.424 7.424 8.722 -1.298 RESID 60 (N): N 118.109 118.109 116.956 1.153 RESID 60 (N): HA 4.492 4.492 4.728 -0.236 RESID 60 (N): CA 49.769 49.769 52.992 -3.223 RESID 60 (N): H 7.916 7.916 8.332 -0.416 RESID 61 (G): N 113.247 113.247 106.613 6.634 RESID 61 (G): CA 42.878 42.878 44.773 -1.895 RESID 61 (G): H 10.485 10.485 8.428 2.058 RESID 62 (T): N 108.699 108.699 112.587 -3.888 RESID 62 (T): HA 4.606 4.606 4.637 -0.031 RESID 62 (T): CA 56.661 56.661 60.245 -3.584 RESID 62 (T): H 7.511 7.511 7.493 0.018 RESID 63 (I): N 122.717 122.717 123.271 -0.554 RESID 63 (I): HA 4.606 4.606 4.452 0.154 RESID 63 (I): CA 57.101 57.101 60.072 -2.971 RESID 63 (I): H 8.732 8.732 7.887 0.845 RESID 64 (D): N 127.818 127.818 128.888 -1.070 RESID 64 (D): HA 5.075 5.075 5.326 -0.251 RESID 64 (D): CA 49.378 49.378 53.364 -3.986 RESID 64 (D): H 8.707 8.707 8.701 0.006 RESID 65 (F): N 118.653 118.653 120.461 -1.808 RESID 65 (F): HA 3.861 3.861 4.261 -0.400 RESID 65 (F): CA 60.717 60.717 63.542 -2.825 RESID 65 (F): H 8.847 8.847 9.293 -0.447 RESID 67 (E): N 117.690 117.690 118.576 -0.886 RESID 67 (E): HA 3.861 3.861 4.087 -0.226 RESID 67 (E): CA 56.337 56.337 59.079 -2.742 RESID 67 (E): H 7.948 7.948 7.418 0.530 RESID 68 (F): N 123.348 123.348 117.393 5.955 RESID 68 (F): HA 3.840 3.840 4.515 -0.675 RESID 68 (F): CA 58.727 58.727 59.233 -0.506 RESID 68 (F): H 8.760 8.760 7.096 1.664 RESID 69 (L): N 118.822 118.822 119.735 -0.913 RESID 69 (L): HA 3.801 3.801 4.094 -0.293 RESID 69 (L): CA 55.158 55.158 57.942 -2.784 RESID 69 (L): H 8.400 8.400 6.924 1.476 RESID 70 (T): N 116.379 116.379 112.072 4.307 RESID 70 (T): HA 3.641 3.641 4.061 -0.420 RESID 70 (T): CA 63.843 63.843 65.133 -1.290 RESID 70 (T): H 7.540 7.540 7.408 0.132 RESID 71 (M): N 121.678 121.678 119.567 2.111 RESID 71 (M): HA 3.752 3.752 4.417 -0.665 RESID 71 (M): CA 56.303 56.303 56.060 0.243 RESID 71 (M): H 7.721 7.721 7.593 0.128 RESID 72 (M): N 116.476 116.476 116.237 0.239 RESID 72 (M): HA 3.774 3.774 4.476 -0.702 RESID 72 (M): CA 53.307 53.307 58.106 -4.799 RESID 72 (M): H 7.969 7.969 8.032 -0.063 RESID 73 (A): N 121.540 121.540 121.817 -0.277 RESID 73 (A): HA 3.880 3.880 4.345 -0.465 RESID 73 (A): CA 52.095 52.095 53.929 -1.835 RESID 73 (A): H 8.059 8.059 7.556 0.503 RESID 74 (R): N 115.761 115.761 116.283 -0.522 RESID 74 (R): HA 3.883 3.883 4.443 -0.560 RESID 74 (R): CA 55.731 55.731 56.896 -1.165 RESID 74 (R): H 7.353 7.353 7.865 -0.512 RESID 75 (K): N 117.213 117.213 118.025 -0.812 RESID 75 (K): HA 3.905 3.905 4.688 -0.783 RESID 75 (K): CA 53.947 53.947 57.693 -3.746 RESID 75 (K): H 7.621 7.621 7.371 0.250 RESID 76 (M): N 117.986 117.986 114.034 3.952 RESID 76 (M): HA 4.212 4.212 4.494 -0.282 RESID 76 (M): CA 53.947 53.947 57.554 -3.607 RESID 76 (M): H 7.779 7.779 7.610 0.169 RESID 77 (K): N 119.979 119.979 119.900 0.079 RESID 77 (K): HA 4.212 4.212 4.331 -0.119 RESID 77 (K): CA 54.283 54.283 57.725 -3.442 RESID 77 (K): H 7.646 7.646 8.009 -0.363 RESID 78 (D): N 119.333 119.333 120.184 -0.851 RESID 78 (D): HA 4.562 4.562 4.657 -0.095 RESID 78 (D): CA 52.061 52.061 55.242 -3.181 RESID 78 (D): H 8.007 8.007 8.316 -0.309 RESID 79 (T): N 112.721 112.721 108.839 3.882 RESID 79 (T): HA 4.625 4.625 3.788 0.837 RESID 79 (T): CA 59.030 59.030 64.927 -5.897 RESID 79 (T): H 7.590 7.590 7.988 -0.398 RESID 80 (D): N 122.829 122.829 125.220 -2.391 RESID 80 (D): HA 4.180 4.180 4.808 -0.628 RESID 80 (D): CA 50.850 50.850 54.901 -4.051 RESID 80 (D): H 8.349 8.349 8.359 -0.010 RESID 81 (S): N 117.571 117.571 114.847 2.724 RESID 81 (S): HA 3.861 3.861 4.776 -0.915 RESID 81 (S): CA 57.717 57.717 58.424 -0.707 RESID 81 (S): H 8.235 8.235 8.025 0.210 RESID 82 (E): N 121.904 121.904 120.470 1.434 RESID 82 (E): HA 3.883 3.883 4.274 -0.391 RESID 82 (E): CA 56.707 56.707 58.644 -1.937 RESID 82 (E): H 8.372 8.372 8.660 -0.288 RESID 83 (E): N 119.340 119.340 118.347 0.993 RESID 83 (E): HA 3.883 3.883 4.066 -0.183 RESID 83 (E): CA 56.606 56.606 58.970 -2.364 RESID 83 (E): H 8.036 8.036 8.733 -0.697 RESID 84 (E): N 118.279 118.279 118.821 -0.542 RESID 84 (E): HA 3.871 3.871 4.458 -0.587 RESID 84 (E): CA 56.606 56.606 58.437 -1.831 RESID 84 (E): H 8.153 8.153 8.366 -0.213 RESID 85 (I): N 120.905 120.905 117.066 3.839 RESID 85 (I): HA 3.584 3.584 4.024 -0.440 RESID 85 (I): CA 63.439 63.439 62.259 1.180 RESID 85 (I): H 7.910 7.910 7.347 0.563 RESID 86 (R): N 121.722 121.722 118.691 3.031 RESID 86 (R): HA 3.927 3.927 4.183 -0.256 RESID 86 (R): CA 57.515 57.515 57.986 -0.471 RESID 86 (R): H 8.227 8.227 7.677 0.550 RESID 87 (E): N 118.369 118.369 120.834 -2.465 RESID 87 (E): HA 3.861 3.861 4.135 -0.274 RESID 87 (E): CA 56.606 56.606 59.083 -2.477 RESID 87 (E): H 8.156 8.156 7.790 0.366 RESID 88 (A): N 120.389 120.389 121.479 -1.090 RESID 88 (A): HA 3.949 3.949 4.186 -0.237 RESID 88 (A): CA 52.263 52.263 55.337 -3.074 RESID 88 (A): H 7.884 7.884 8.032 -0.148 RESID 89 (F): N 118.191 118.191 117.325 0.866 RESID 89 (F): HA 3.115 3.115 4.497 -1.382 RESID 89 (F): CA 59.703 59.703 60.008 -0.305 RESID 89 (F): H 8.446 8.446 7.347 1.099 RESID 90 (R): N 116.070 116.070 118.352 -2.282 RESID 90 (R): HA 3.905 3.905 4.031 -0.126 RESID 90 (R): CA 56.168 56.168 58.586 -2.418 RESID 90 (R): H 7.762 7.762 7.664 0.098 RESID 91 (V): N 118.202 118.202 118.114 0.088 RESID 91 (V): HA 3.243 3.243 3.875 -0.632 RESID 91 (V): CA 63.357 63.357 64.654 -1.297 RESID 91 (V): H 7.229 7.229 8.106 -0.877 RESID 92 (F): N 113.143 113.143 117.849 -4.706 RESID 92 (F): HA 3.967 3.967 4.280 -0.313 RESID 92 (F): CA 58.029 58.029 60.188 -2.159 RESID 92 (F): H 6.690 6.690 7.620 -0.930 RESID 93 (D): N 116.549 116.549 118.613 -2.064 RESID 93 (D): HA 4.436 4.436 4.595 -0.159 RESID 93 (D): CA 49.525 49.525 54.841 -5.316 RESID 93 (D): H 7.860 7.860 7.658 0.202 RESID 94 (K): N 125.339 125.339 123.897 1.442 RESID 94 (K): HA 3.776 3.776 4.179 -0.403 RESID 94 (K): CA 55.976 55.976 58.459 -2.483 RESID 94 (K): H 7.595 7.595 8.496 -0.901 RESID 95 (D): N 114.015 114.015 118.351 -4.336 RESID 95 (D): HA 4.415 4.415 4.577 -0.162 RESID 95 (D): CA 50.307 50.307 54.197 -3.890 RESID 95 (D): H 8.091 8.091 8.014 0.077 RESID 96 (G): N 109.044 109.044 106.409 2.635 RESID 96 (G): CA 44.344 44.344 45.356 -1.012 RESID 96 (G): H 7.659 7.659 8.382 -0.723 RESID 97 (N): N 119.575 119.575 118.116 1.459 RESID 97 (N): HA 4.500 4.500 4.485 0.015 RESID 97 (N): CA 49.916 49.916 52.753 -2.837 RESID 97 (N): H 8.243 8.243 8.014 0.229 RESID 98 (G): N 112.392 112.392 105.963 6.429 RESID 98 (G): CA 42.292 42.292 45.630 -3.338 RESID 98 (G): H 10.445 10.445 7.836 2.609 RESID 99 (Y): N 116.256 116.256 116.503 -0.247 RESID 99 (Y): HA 4.841 4.841 6.097 -1.256 RESID 99 (Y): CA 53.582 53.582 53.932 -0.350 RESID 99 (Y): H 7.568 7.568 6.631 0.937 RESID 100 (I): N 127.103 127.103 124.528 2.575 RESID 100 (I): HA 4.457 4.457 4.276 0.181 RESID 100 (I): CA 58.616 58.616 60.695 -2.079 RESID 100 (I): H 9.957 9.957 7.911 2.046 RESID 101 (S): N 123.768 123.768 122.452 1.316 RESID 101 (S): HA 4.711 4.711 4.549 0.162 RESID 101 (S): CA 52.897 52.897 58.960 -6.063 RESID 101 (S): H 8.845 8.845 8.151 0.694 RESID 102 (A): N 122.940 122.940 125.428 -2.488 RESID 102 (A): HA 3.733 3.733 4.367 -0.634 RESID 102 (A): CA 53.093 53.093 54.148 -1.056 RESID 102 (A): H 9.185 9.185 8.612 0.573 RESID 103 (A): N 118.443 118.443 121.588 -3.145 RESID 103 (A): HA 3.861 3.861 4.215 -0.354 RESID 103 (A): CA 52.409 52.409 54.627 -2.219 RESID 103 (A): H 8.132 8.132 8.109 0.023 RESID 104 (E): N 120.268 120.268 117.310 2.958 RESID 104 (E): HA 3.839 3.839 4.389 -0.550 RESID 104 (E): CA 56.563 56.563 57.804 -1.242 RESID 104 (E): H 7.782 7.782 8.378 -0.596 RESID 105 (L): N 121.501 121.501 121.537 -0.036 RESID 105 (L): HA 3.962 3.962 4.323 -0.361 RESID 105 (L): CA 55.732 55.732 56.618 -0.886 RESID 105 (L): H 8.231 8.231 7.550 0.681 RESID 106 (R): N 118.625 118.625 118.180 0.445 RESID 106 (R): HA 3.861 3.861 4.026 -0.165 RESID 106 (R): CA 57.345 57.345 58.633 -1.288 RESID 106 (R): H 8.774 8.774 7.744 1.030 RESID 107 (H): N 119.052 119.052 116.685 2.367 RESID 107 (H): HA 3.876 3.876 4.470 -0.594 RESID 107 (H): CA 56.807 56.807 58.960 -2.153 RESID 107 (H): H 7.946 7.946 7.626 0.320 RESID 108 (V): N 119.160 119.160 121.341 -2.181 RESID 108 (V): HA 3.442 3.442 3.817 -0.375 RESID 108 (V): CA 64.285 64.285 65.987 -1.702 RESID 108 (V): H 7.713 7.713 7.611 0.102 RESID 109 (M): N 115.318 115.318 116.350 -1.032 RESID 109 (M): HA 4.139 4.139 4.115 0.024 RESID 109 (M): CA 54.461 54.461 58.922 -4.461 RESID 109 (M): H 8.130 8.130 7.766 0.364 RESID 110 (T): N 116.846 116.846 112.823 4.023 RESID 110 (T): HA 3.879 3.879 4.097 -0.218 RESID 110 (T): CA 63.845 63.845 65.792 -1.947 RESID 110 (T): H 8.515 8.515 8.020 0.495 RESID 111 (N): N 123.887 123.887 120.485 3.402 RESID 111 (N): HA 4.202 4.202 4.591 -0.389 RESID 111 (N): CA 53.093 53.093 54.940 -1.847 RESID 111 (N): H 7.877 7.877 7.945 -0.068 RESID 112 (L): N 118.372 118.372 119.712 -1.340 RESID 112 (L): HA 4.124 4.124 4.267 -0.143 RESID 112 (L): CA 52.653 52.653 55.304 -2.651 RESID 112 (L): H 7.672 7.672 7.258 0.414 RESID 113 (G): N 106.860 106.860 106.843 0.017 RESID 113 (G): CA 42.536 42.536 45.084 -2.548 RESID 113 (G): H 7.704 7.704 7.401 0.303 RESID 114 (E): N 120.133 120.133 121.069 -0.936 RESID 114 (E): HA 4.168 4.168 4.607 -0.439 RESID 114 (E): CA 52.067 52.067 54.985 -2.918 RESID 114 (E): H 7.871 7.871 7.748 0.123 RESID 115 (K): N 124.987 124.987 121.896 3.091 RESID 115 (K): HA 4.223 4.223 4.438 -0.215 RESID 115 (K): CA 52.848 52.848 56.557 -3.709 RESID 115 (K): H 8.494 8.494 8.746 -0.252 RESID 116 (L): N 124.868 124.868 120.428 4.440 RESID 116 (L): HA 4.244 4.244 4.642 -0.398 RESID 116 (L): CA 51.089 51.089 53.609 -2.520 RESID 116 (L): H 7.978 7.978 7.354 0.624 RESID 117 (T): N 114.337 114.337 109.898 4.439 RESID 117 (T): HA 4.611 4.611 4.457 0.154 RESID 117 (T): CA 57.834 57.834 59.635 -1.801 RESID 117 (T): H 9.129 9.129 8.024 1.105 RESID 118 (D): N 120.881 120.881 120.896 -0.015 RESID 118 (D): HA 4.031 4.031 4.241 -0.210 RESID 118 (D): CA 55.243 55.243 57.456 -2.213 RESID 118 (D): H 8.767 8.767 8.902 -0.135 RESID 119 (E): N 119.298 119.298 118.712 0.586 RESID 119 (E): HA 3.927 3.927 4.036 -0.109 RESID 119 (E): CA 57.149 57.149 59.111 -1.962 RESID 119 (E): H 8.521 8.521 7.618 0.903 RESID 120 (E): N 120.118 120.118 116.100 4.018 RESID 120 (E): HA 3.847 3.847 4.436 -0.589 RESID 120 (E): CA 56.319 56.319 57.539 -1.220 RESID 120 (E): H 7.577 7.577 7.781 -0.204 RESID 121 (V): N 122.079 122.079 120.792 1.287 RESID 121 (V): HA 3.423 3.423 3.949 -0.526 RESID 121 (V): CA 64.090 64.090 64.376 -0.286 RESID 121 (V): H 7.852 7.852 7.463 0.389 RESID 122 (D): N 120.225 120.225 120.393 -0.168 RESID 122 (D): HA 4.170 4.170 4.346 -0.176 RESID 122 (D): CA 54.901 54.901 57.674 -2.773 RESID 122 (D): H 7.882 7.882 8.389 -0.507 RESID 123 (E): N 119.175 119.175 118.469 0.706 RESID 123 (E): HA 3.796 3.796 4.107 -0.311 RESID 123 (E): CA 56.612 56.612 58.359 -1.747 RESID 123 (E): H 7.814 7.814 8.466 -0.652 RESID 124 (M): N 119.067 119.067 117.362 1.705 RESID 124 (M): HA 3.818 3.818 4.379 -0.561 RESID 124 (M): CA 56.905 56.905 55.958 0.947 RESID 124 (M): H 7.431 7.431 7.801 -0.370 RESID 125 (I): N 118.171 118.171 120.786 -2.615 RESID 125 (I): HA 3.380 3.380 3.595 -0.215 RESID 125 (I): CA 60.131 60.131 65.449 -5.318 RESID 125 (I): H 7.710 7.710 7.778 -0.068 RESID 126 (R): N 117.910 117.910 117.072 0.838 RESID 126 (R): HA 3.883 3.883 3.980 -0.097 RESID 126 (R): CA 56.673 56.673 58.528 -1.855 RESID 126 (R): H 7.951 7.951 7.980 -0.029 RESID 127 (E): N 117.507 117.507 115.809 1.698 RESID 127 (E): HA 3.861 3.861 4.249 -0.388 RESID 127 (E): CA 56.319 56.319 57.768 -1.449 RESID 127 (E): H 7.600 7.600 8.035 -0.435 RESID 128 (A): N 116.595 116.595 120.989 -4.394 RESID 128 (A): HA 4.500 4.500 4.545 -0.045 RESID 128 (A): CA 48.205 48.205 51.484 -3.279 RESID 128 (A): H 7.171 7.171 7.719 -0.548 RESID 129 (D): N 118.048 118.048 120.095 -2.047 RESID 129 (D): HA 4.351 4.351 4.927 -0.576 RESID 129 (D): CA 51.822 51.822 53.327 -1.505 RESID 129 (D): H 7.830 7.830 7.872 -0.042 RESID 130 (I): N 128.000 128.000 123.688 4.312 RESID 130 (I): HA 3.797 3.797 4.055 -0.258 RESID 130 (I): CA 60.522 60.522 62.908 -2.386 RESID 130 (I): H 8.140 8.140 7.705 0.435 RESID 131 (D): N 116.678 116.678 121.222 -4.544 RESID 131 (D): HA 4.343 4.343 4.612 -0.269 RESID 131 (D): CA 51.187 51.187 55.162 -3.975 RESID 131 (D): H 8.188 8.188 8.188 -0.000 RESID 132 (G): N 108.469 108.469 106.681 1.788 RESID 132 (G): CA 44.638 44.638 45.603 -0.965 RESID 132 (G): H 7.551 7.551 8.254 -0.703 RESID 133 (D): N 120.377 120.377 121.015 -0.638 RESID 133 (D): HA 4.329 4.329 4.608 -0.279 RESID 133 (D): CA 50.942 50.942 53.526 -2.583 RESID 133 (D): H 8.211 8.211 8.506 -0.295 RESID 134 (G): N 112.182 112.182 108.138 4.044 RESID 134 (G): CA 43.122 43.122 45.714 -2.592 RESID 134 (G): H 9.933 9.933 7.858 2.075 RESID 135 (Q): N 115.288 115.288 115.668 -0.380 RESID 135 (Q): HA 4.844 4.844 4.732 0.112 RESID 135 (Q): CA 50.454 50.454 53.623 -3.168 RESID 135 (Q): H 7.840 7.840 7.748 0.092 RESID 136 (V): N 125.238 125.238 116.819 8.419 RESID 136 (V): HA 5.139 5.139 4.638 0.501 RESID 136 (V): CA 58.713 58.713 60.010 -1.297 RESID 136 (V): H 8.977 8.977 8.435 0.542 RESID 137 (N): N 129.014 129.014 124.235 4.779 RESID 137 (N): HA 5.156 5.156 5.926 -0.770 RESID 137 (N): CA 48.352 48.352 52.367 -4.014 RESID 137 (N): H 9.391 9.391 8.043 1.348 RESID 138 (Y): N 118.562 118.562 120.655 -2.093 RESID 138 (Y): HA 4.277 4.277 4.086 0.191 RESID 138 (Y): CA 59.669 59.669 61.185 -1.516 RESID 138 (Y): H 8.153 8.153 8.937 -0.784 RESID 139 (E): N 118.555 118.555 117.334 1.221 RESID 139 (E): HA 3.511 3.511 4.042 -0.531 RESID 139 (E): CA 57.540 57.540 59.111 -1.571 RESID 139 (E): H 7.985 7.985 8.861 -0.876 RESID 140 (E): N 119.774 119.774 119.187 0.587 RESID 140 (E): HA 3.774 3.774 4.132 -0.358 RESID 140 (E): CA 56.025 56.025 58.919 -2.894 RESID 140 (E): H 8.665 8.665 7.693 0.972 RESID 141 (F): N 124.147 124.147 119.199 4.948 RESID 141 (F): HA 3.627 3.627 4.073 -0.446 RESID 141 (F): CA 59.447 59.447 61.862 -2.415 RESID 141 (F): H 8.520 8.520 7.731 0.789 RESID 142 (V): N 119.144 119.144 116.910 2.234 RESID 142 (V): HA 2.947 2.947 3.912 -0.965 RESID 142 (V): CA 64.432 64.432 64.291 0.141 RESID 142 (V): H 8.642 8.642 7.428 1.214 RESID 143 (Q): N 120.173 120.173 117.583 2.590 RESID 143 (Q): HA 3.726 3.726 4.175 -0.449 RESID 143 (Q): CA 56.514 56.514 58.417 -1.903 RESID 143 (Q): H 7.795 7.795 7.601 0.194 RESID 144 (M): N 118.573 118.573 117.695 0.878 RESID 144 (M): HA 3.832 3.832 4.346 -0.514 RESID 144 (M): CA 55.683 55.683 56.974 -1.291 RESID 144 (M): H 7.401 7.401 7.817 -0.416 RESID 145 (M): N 114.177 114.177 114.656 -0.479 RESID 145 (M): HA 3.905 3.905 4.335 -0.430 RESID 145 (M): CA 53.630 53.630 56.652 -3.022 RESID 145 (M): H 7.531 7.531 8.540 -1.009 RESID 146 (T): N 109.158 109.158 112.105 -2.947 RESID 146 (T): HA 4.587 4.587 4.277 0.310 RESID 146 (T): CA 59.251 59.251 63.970 -4.719 RESID 146 (T): H 7.587 7.587 7.627 -0.040 RESID 147 (A): N 126.868 126.868 125.160 1.708 RESID 147 (A): HA 4.095 4.095 4.684 -0.589 RESID 147 (A): CA 50.307 50.307 50.789 -0.482 RESID 147 (A): H 7.381 7.381 7.446 -0.065 N HA C CA CB H RESID 3 (Q): -0.818 -0.370 ----- -2.511 ----- -0.263 RESID 4 (L): -1.391 -0.230 ----- -3.166 ----- -0.303 RESID 5 (T): -2.619 -0.331 ----- -2.568 ----- 0.585 RESID 6 (E): 0.468 -0.173 ----- -2.394 ----- 0.018 RESID 7 (E): 1.304 -0.344 ----- -1.341 ----- 0.567 RESID 8 (Q): 2.239 -0.470 ----- -0.880 ----- -0.068 RESID 9 (I): -0.923 -0.307 ----- -0.774 ----- -0.311 RESID 10 (A): -0.725 -0.183 ----- -2.855 ----- -0.133 RESID 11 (E): 1.642 -0.161 ----- -1.965 ----- -0.828 RESID 12 (F): 1.122 0.127 ----- -2.785 ----- 1.073 RESID 13 (K): 2.273 -0.527 ----- -2.395 ----- -0.068 RESID 14 (E): 0.151 -0.050 ----- -3.120 ----- -0.438 RESID 15 (A): 1.527 0.163 ----- -1.471 ----- 0.280 RESID 16 (F): 1.300 -0.801 ----- -0.560 ----- 1.183 RESID 17 (S): -2.962 -0.365 ----- -0.985 ----- -0.329 RESID 18 (L): 2.787 -0.419 ----- -2.042 ----- 0.073 RESID 19 (F): 3.781 -0.393 ----- 1.065 ----- 0.542 RESID 20 (D): -6.192 -0.478 ----- -5.033 ----- 0.291 RESID 21 (K): 1.310 -0.422 ----- -2.023 ----- -1.107 RESID 22 (D): -4.485 -0.264 ----- -3.927 ----- -0.387 RESID 23 (G): -1.250 ----- ----- -0.957 ----- -0.525 RESID 24 (D): 0.204 -0.275 ----- -3.809 ----- -0.195 RESID 25 (G): 4.745 ----- ----- -2.866 ----- 2.286 RESID 26 (T): 0.757 0.405 ----- -3.842 ----- 0.494 RESID 27 (I): 7.146 0.091 ----- -0.910 ----- 1.718 RESID 28 (T): 2.053 0.414 ----- -5.516 ----- -0.100 RESID 29 (T): -3.514 -0.347 ----- -0.995 ----- 0.335 RESID 30 (K): 3.276 -0.143 ----- -1.621 ----- -0.588 RESID 31 (E): 2.197 -0.312 ----- -1.295 ----- 0.173 RESID 32 (L): -0.802 -0.039 ----- -2.606 ----- 0.855 RESID 33 (G): -0.525 ----- ----- -1.698 ----- -0.359 RESID 34 (T): -0.632 -0.307 ----- -1.197 ----- 0.669 RESID 35 (V): 3.163 ----- ----- ----- ----- -0.315 RESID 36 (M): -1.878 -0.109 ----- -2.391 ----- -0.627 RESID 37 (R): -0.093 0.624 ----- -2.683 ----- 0.631 RESID 38 (S): 4.614 -0.286 ----- -0.411 ----- -0.054 RESID 39 (L): -0.837 0.191 ----- -4.347 ----- -0.029 RESID 40 (G): 0.011 ----- ----- -1.608 ----- -0.369 RESID 41 (Q): -3.847 0.126 ----- -4.434 ----- 0.071 RESID 42 (N): -9.068 0.087 ----- -2.408 ----- 0.136 RESID 44 (T): -0.544 0.019 ----- -3.885 ----- 0.751 RESID 45 (E): -1.410 -0.114 ----- -3.035 ----- -0.123 RESID 46 (A): 1.182 -0.674 ----- -1.790 ----- 0.024 RESID 47 (E): 1.114 -0.481 ----- -2.134 ----- -0.770 RESID 48 (L): 6.671 -0.597 ----- -1.700 ----- 0.540 RESID 49 (Q): 0.488 -0.255 ----- -2.030 ----- 0.211 RESID 50 (D): -1.486 -0.336 ----- -1.992 ----- 0.106 RESID 51 (M): 2.129 -0.658 ----- -0.602 ----- 0.215 RESID 52 (I): 1.364 -0.587 ----- -1.168 ----- 0.112 RESID 53 (N): -1.986 -0.311 ----- -2.614 ----- 0.599 RESID 54 (E): -0.529 -0.241 ----- -2.302 ----- -0.489 RESID 55 (V): -7.976 -0.321 ----- -3.707 ----- -0.326 RESID 56 (D): 0.491 0.230 ----- -4.180 ----- -0.476 RESID 57 (A): 7.396 -0.039 ----- -2.154 ----- -0.017 RESID 58 (D): -3.157 -0.255 ----- -3.886 ----- -0.217 RESID 59 (G): -0.320 ----- ----- -1.852 ----- -1.298 RESID 60 (N): 1.153 -0.236 ----- -3.223 ----- -0.416 RESID 61 (G): 6.634 ----- ----- -1.895 ----- 2.058 RESID 62 (T): -3.888 -0.031 ----- -3.584 ----- 0.018 RESID 63 (I): -0.554 0.154 ----- -2.971 ----- 0.845 RESID 64 (D): -1.070 -0.251 ----- -3.986 ----- 0.006 RESID 65 (F): -1.808 -0.400 ----- -2.825 ----- -0.447 RESID 67 (E): -0.886 -0.226 ----- -2.742 ----- 0.530 RESID 68 (F): 5.955 -0.675 ----- -0.506 ----- 1.664 RESID 69 (L): -0.913 -0.293 ----- -2.784 ----- 1.476 RESID 70 (T): 4.307 -0.420 ----- -1.290 ----- 0.132 RESID 71 (M): 2.111 -0.665 ----- 0.243 ----- 0.128 RESID 72 (M): 0.239 -0.702 ----- -4.799 ----- -0.063 RESID 73 (A): -0.277 -0.465 ----- -1.835 ----- 0.503 RESID 74 (R): -0.522 -0.560 ----- -1.165 ----- -0.512 RESID 75 (K): -0.812 -0.783 ----- -3.746 ----- 0.250 RESID 76 (M): 3.952 -0.282 ----- -3.607 ----- 0.169 RESID 77 (K): 0.079 -0.119 ----- -3.442 ----- -0.363 RESID 78 (D): -0.851 -0.095 ----- -3.181 ----- -0.309 RESID 79 (T): 3.882 0.837 ----- -5.897 ----- -0.398 RESID 80 (D): -2.391 -0.628 ----- -4.051 ----- -0.010 RESID 81 (S): 2.724 -0.915 ----- -0.707 ----- 0.210 RESID 82 (E): 1.434 -0.391 ----- -1.937 ----- -0.288 RESID 83 (E): 0.993 -0.183 ----- -2.364 ----- -0.697 RESID 84 (E): -0.542 -0.587 ----- -1.831 ----- -0.213 RESID 85 (I): 3.839 -0.440 ----- 1.180 ----- 0.563 RESID 86 (R): 3.031 -0.256 ----- -0.471 ----- 0.550 RESID 87 (E): -2.465 -0.274 ----- -2.477 ----- 0.366 RESID 88 (A): -1.090 -0.237 ----- -3.074 ----- -0.148 RESID 89 (F): 0.866 -1.382 ----- -0.305 ----- 1.099 RESID 90 (R): -2.282 -0.126 ----- -2.418 ----- 0.098 RESID 91 (V): 0.088 -0.632 ----- -1.297 ----- -0.877 RESID 92 (F): -4.706 -0.313 ----- -2.159 ----- -0.930 RESID 93 (D): -2.064 -0.159 ----- -5.316 ----- 0.202 RESID 94 (K): 1.442 -0.403 ----- -2.483 ----- -0.901 RESID 95 (D): -4.336 -0.162 ----- -3.890 ----- 0.077 RESID 96 (G): 2.635 ----- ----- -1.012 ----- -0.723 RESID 97 (N): 1.459 0.015 ----- -2.837 ----- 0.229 RESID 98 (G): 6.429 ----- ----- -3.338 ----- 2.609 RESID 99 (Y): -0.247 -1.256 ----- -0.350 ----- 0.937 RESID 100 (I): 2.575 0.181 ----- -2.079 ----- 2.046 RESID 101 (S): 1.316 0.162 ----- -6.063 ----- 0.694 RESID 102 (A): -2.488 -0.634 ----- -1.056 ----- 0.573 RESID 103 (A): -3.145 -0.354 ----- -2.219 ----- 0.023 RESID 104 (E): 2.958 -0.550 ----- -1.242 ----- -0.596 RESID 105 (L): -0.036 -0.361 ----- -0.886 ----- 0.681 RESID 106 (R): 0.445 -0.165 ----- -1.288 ----- 1.030 RESID 107 (H): 2.367 -0.594 ----- -2.153 ----- 0.320 RESID 108 (V): -2.181 -0.375 ----- -1.702 ----- 0.102 RESID 109 (M): -1.032 0.024 ----- -4.461 ----- 0.364 RESID 110 (T): 4.023 -0.218 ----- -1.947 ----- 0.495 RESID 111 (N): 3.402 -0.389 ----- -1.847 ----- -0.068 RESID 112 (L): -1.340 -0.143 ----- -2.651 ----- 0.414 RESID 113 (G): 0.017 ----- ----- -2.548 ----- 0.303 RESID 114 (E): -0.936 -0.439 ----- -2.918 ----- 0.123 RESID 115 (K): 3.091 -0.215 ----- -3.709 ----- -0.252 RESID 116 (L): 4.440 -0.398 ----- -2.520 ----- 0.624 RESID 117 (T): 4.439 0.154 ----- -1.801 ----- 1.105 RESID 118 (D): -0.015 -0.210 ----- -2.213 ----- -0.135 RESID 119 (E): 0.586 -0.109 ----- -1.962 ----- 0.903 RESID 120 (E): 4.018 -0.589 ----- -1.220 ----- -0.204 RESID 121 (V): 1.287 -0.526 ----- -0.286 ----- 0.389 RESID 122 (D): -0.168 -0.176 ----- -2.773 ----- -0.507 RESID 123 (E): 0.706 -0.311 ----- -1.747 ----- -0.652 RESID 124 (M): 1.705 -0.561 ----- 0.947 ----- -0.370 RESID 125 (I): -2.615 -0.215 ----- -5.318 ----- -0.068 RESID 126 (R): 0.838 -0.097 ----- -1.855 ----- -0.029 RESID 127 (E): 1.698 -0.388 ----- -1.449 ----- -0.435 RESID 128 (A): -4.394 -0.045 ----- -3.279 ----- -0.548 RESID 129 (D): -2.047 -0.576 ----- -1.505 ----- -0.042 RESID 130 (I): 4.312 -0.258 ----- -2.386 ----- 0.435 RESID 131 (D): -4.544 -0.269 ----- -3.975 ----- -0.000 RESID 132 (G): 1.788 ----- ----- -0.965 ----- -0.703 RESID 133 (D): -0.638 -0.279 ----- -2.583 ----- -0.295 RESID 134 (G): 4.044 ----- ----- -2.592 ----- 2.075 RESID 135 (Q): -0.380 0.112 ----- -3.168 ----- 0.092 RESID 136 (V): 8.419 0.501 ----- -1.297 ----- 0.542 RESID 137 (N): 4.779 -0.770 ----- -4.014 ----- 1.348 RESID 138 (Y): -2.093 0.191 ----- -1.516 ----- -0.784 RESID 139 (E): 1.221 -0.531 ----- -1.571 ----- -0.876 RESID 140 (E): 0.587 -0.358 ----- -2.894 ----- 0.972 RESID 141 (F): 4.948 -0.446 ----- -2.415 ----- 0.789 RESID 142 (V): 2.234 -0.965 ----- 0.141 ----- 1.214 RESID 143 (Q): 2.590 -0.449 ----- -1.903 ----- 0.194 RESID 144 (M): 0.878 -0.514 ----- -1.291 ----- -0.416 RESID 145 (M): -0.479 -0.430 ----- -3.022 ----- -1.009 RESID 146 (T): -2.947 0.310 ----- -4.719 ----- -0.040 RESID 147 (A): 1.708 -0.589 ----- -0.482 ----- -0.065 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 144 Average Difference: -0.522 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 154 Average Difference: 0.227 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.670 ppm Count: 143 Average Difference: 2.302 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 144 Average Difference: -0.144 +/- 0.693 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.159 -0.810 RESID 2 (D): HA 4.585 4.585 4.441 0.144 RESID 2 (D): CA 51.960 51.960 54.680 -2.720 RESID 2 (D): H 8.502 8.502 8.658 -0.156 RESID 3 (Q): N 119.648 119.648 119.081 0.567 RESID 3 (Q): HA 4.212 4.212 4.555 -0.343 RESID 3 (Q): CA 52.735 52.735 55.114 -2.380 RESID 3 (Q): H 8.200 8.200 8.345 -0.145 RESID 4 (L): N 123.025 123.025 118.345 4.680 RESID 4 (L): HA 4.540 4.540 4.743 -0.203 RESID 4 (L): CA 51.658 51.658 54.607 -2.949 RESID 4 (L): H 8.181 8.181 8.267 -0.086 RESID 5 (T): N 112.894 112.894 116.854 -3.960 RESID 5 (T): HA 4.271 4.271 4.493 -0.222 RESID 5 (T): CA 57.687 57.687 60.079 -2.392 RESID 5 (T): H 8.615 8.615 7.741 0.874 RESID 6 (E): N 120.209 120.209 120.473 -0.264 RESID 6 (E): HA 3.797 3.797 3.991 -0.194 RESID 6 (E): CA 57.247 57.247 59.334 -2.087 RESID 6 (E): H 8.882 8.882 8.706 0.176 RESID 7 (E): N 119.415 119.415 118.639 0.776 RESID 7 (E): HA 3.861 3.861 4.208 -0.347 RESID 7 (E): CA 57.198 57.198 58.688 -1.490 RESID 7 (E): H 8.545 8.545 8.481 0.064 RESID 8 (Q): N 119.809 119.809 118.530 1.279 RESID 8 (Q): HA 3.861 3.861 4.449 -0.588 RESID 8 (Q): CA 55.976 55.976 58.095 -2.119 RESID 8 (Q): H 7.587 7.587 7.761 -0.174 RESID 9 (I): N 119.415 119.415 120.000 -0.585 RESID 9 (I): HA 3.712 3.712 3.888 -0.176 RESID 9 (I): CA 63.796 63.796 64.376 -0.580 RESID 9 (I): H 8.268 8.268 8.284 -0.016 RESID 10 (A): N 121.044 121.044 121.798 -0.754 RESID 10 (A): HA 3.925 3.925 4.121 -0.196 RESID 10 (A): CA 52.702 52.702 55.165 -2.463 RESID 10 (A): H 7.840 7.840 7.972 -0.132 RESID 11 (E): N 119.113 119.113 116.852 2.261 RESID 11 (E): HA 3.949 3.949 4.477 -0.528 RESID 11 (E): CA 56.563 56.563 57.995 -1.432 RESID 11 (E): H 7.635 7.635 8.055 -0.420 RESID 12 (F): N 119.662 119.662 119.733 -0.071 RESID 12 (F): HA 4.777 4.777 4.598 0.179 RESID 12 (F): CA 56.954 56.954 60.678 -3.724 RESID 12 (F): H 8.446 8.446 7.667 0.779 RESID 13 (K): N 123.557 123.557 119.309 4.248 RESID 13 (K): HA 3.903 3.903 4.668 -0.765 RESID 13 (K): CA 57.296 57.296 59.114 -1.818 RESID 13 (K): H 9.107 9.107 8.517 0.590 RESID 14 (E): N 119.239 119.239 119.456 -0.217 RESID 14 (E): HA 3.949 3.949 4.153 -0.204 RESID 14 (E): CA 56.465 56.465 59.261 -2.796 RESID 14 (E): H 7.652 7.652 8.219 -0.567 RESID 15 (A): N 122.048 122.048 120.268 1.780 RESID 15 (A): HA 3.993 3.993 4.427 -0.434 RESID 15 (A): CA 52.751 52.751 54.454 -1.703 RESID 15 (A): H 7.781 7.781 8.189 -0.408 RESID 16 (F): N 118.962 118.962 119.040 -0.078 RESID 16 (F): HA 3.095 3.095 4.505 -1.410 RESID 16 (F): CA 59.544 59.544 59.536 0.008 RESID 16 (F): H 8.767 8.767 7.642 1.125 RESID 17 (S): N 111.534 111.534 115.345 -3.811 RESID 17 (S): HA 3.883 3.883 4.291 -0.408 RESID 17 (S): CA 58.567 58.567 61.815 -3.248 RESID 17 (S): H 7.828 7.828 8.703 -0.875 RESID 18 (L): N 121.260 121.260 120.945 0.315 RESID 18 (L): HA 3.861 3.861 4.307 -0.446 RESID 18 (L): CA 54.608 54.608 56.886 -2.278 RESID 18 (L): H 7.240 7.240 7.344 -0.104 RESID 19 (F): N 114.235 114.235 113.288 0.947 RESID 19 (F): HA 3.963 3.963 4.148 -0.185 RESID 19 (F): CA 57.247 57.247 59.396 -2.149 RESID 19 (F): H 7.070 7.070 7.414 -0.344 RESID 20 (D): N 115.761 115.761 118.836 -3.075 RESID 20 (D): HA 4.343 4.343 4.602 -0.259 RESID 20 (D): CA 49.476 49.476 54.058 -4.582 RESID 20 (D): H 7.667 7.667 7.375 0.292 RESID 21 (K): N 124.906 124.906 123.429 1.477 RESID 21 (K): HA 3.786 3.786 4.134 -0.348 RESID 21 (K): CA 56.025 56.025 58.218 -2.193 RESID 21 (K): H 7.548 7.548 8.616 -1.068 RESID 22 (D): N 113.609 113.609 120.067 -6.458 RESID 22 (D): HA 4.431 4.431 4.699 -0.268 RESID 22 (D): CA 49.965 49.965 54.002 -4.037 RESID 22 (D): H 7.952 7.952 8.401 -0.449 RESID 23 (G): N 109.369 109.369 109.391 -0.022 RESID 23 (G): CA 44.442 44.442 45.365 -0.923 RESID 23 (G): H 7.602 7.602 8.390 -0.788 RESID 24 (D): N 120.643 120.643 120.283 0.360 RESID 24 (D): HA 4.329 4.329 4.582 -0.253 RESID 24 (D): CA 51.040 51.040 54.673 -3.633 RESID 24 (D): H 8.266 8.266 8.355 -0.089 RESID 25 (G): N 113.205 113.205 108.761 4.444 RESID 25 (G): CA 42.683 42.683 45.588 -2.905 RESID 25 (G): H 10.543 10.543 8.153 2.390 RESID 26 (T): N 112.852 112.852 115.993 -3.141 RESID 26 (T): HA 5.140 5.140 5.572 -0.432 RESID 26 (T): CA 56.954 56.954 61.191 -4.237 RESID 26 (T): H 8.020 8.020 7.473 0.547 RESID 27 (I): N 127.005 127.005 120.855 6.150 RESID 27 (I): HA 4.670 4.670 4.688 -0.018 RESID 27 (I): CA 57.931 57.931 59.355 -1.424 RESID 27 (I): H 9.689 9.689 8.006 1.683 RESID 28 (T): N 116.439 116.439 113.454 2.985 RESID 28 (T): HA 4.713 4.713 4.518 0.195 RESID 28 (T): CA 56.612 56.612 60.651 -4.039 RESID 28 (T): H 8.275 8.275 8.330 -0.055 RESID 29 (T): N 113.258 113.258 116.569 -3.311 RESID 29 (T): HA 3.612 3.612 4.063 -0.451 RESID 29 (T): CA 63.845 63.845 64.052 -0.207 RESID 29 (T): H 9.057 9.057 8.836 0.221 RESID 30 (K): N 121.230 121.230 118.516 2.714 RESID 30 (K): HA 4.003 4.003 4.167 -0.164 RESID 30 (K): CA 56.465 56.465 58.480 -2.015 RESID 30 (K): H 7.578 7.578 8.110 -0.532 RESID 31 (E): N 122.002 122.002 120.238 1.764 RESID 31 (E): HA 3.840 3.840 4.111 -0.271 RESID 31 (E): CA 57.149 57.149 58.670 -1.521 RESID 31 (E): H 7.712 7.712 7.686 0.026 RESID 32 (L): N 119.182 119.182 119.584 -0.402 RESID 32 (L): HA 3.925 3.925 4.317 -0.392 RESID 32 (L): CA 55.529 55.529 58.216 -2.687 RESID 32 (L): H 8.520 8.520 7.736 0.784 RESID 33 (G): N 103.688 103.688 103.311 0.377 RESID 33 (G): CA 45.664 45.664 47.064 -1.400 RESID 33 (G): H 8.384 8.384 8.143 0.241 RESID 34 (T): N 117.399 117.399 118.009 -0.610 RESID 34 (T): HA 3.816 3.816 4.112 -0.296 RESID 34 (T): CA 64.285 64.285 65.854 -1.569 RESID 34 (T): H 7.928 7.928 7.384 0.544 RESID 35 (V): N 120.256 120.256 121.725 -1.469 RESID 35 (V): H 7.091 7.091 7.526 -0.435 RESID 36 (M): N 117.757 117.757 118.554 -0.797 RESID 36 (M): HA 3.861 3.861 3.955 -0.094 RESID 36 (M): CA 57.101 57.101 59.676 -2.575 RESID 36 (M): H 8.321 8.321 8.587 -0.266 RESID 37 (R): N 117.647 117.647 118.659 -1.012 RESID 37 (R): HA 4.654 4.654 3.977 0.677 RESID 37 (R): CA 56.172 56.172 58.925 -2.753 RESID 37 (R): H 8.236 8.236 7.786 0.450 RESID 38 (S): N 118.974 118.974 115.142 3.832 RESID 38 (S): HA 4.074 4.074 4.340 -0.266 RESID 38 (S): CA 59.251 59.251 60.521 -1.270 RESID 38 (S): H 7.874 7.874 7.885 -0.011 RESID 39 (L): N 118.804 118.804 119.177 -0.373 RESID 39 (L): HA 4.074 4.074 3.922 0.152 RESID 39 (L): CA 51.333 51.333 55.867 -4.534 RESID 39 (L): H 7.258 7.258 7.499 -0.241 RESID 40 (G): N 104.887 104.887 105.102 -0.215 RESID 40 (G): CA 42.878 42.878 45.179 -2.301 RESID 40 (G): H 7.462 7.462 7.891 -0.429 RESID 41 (Q): N 118.032 118.032 121.487 -3.455 RESID 41 (Q): HA 4.390 4.390 4.420 -0.030 RESID 41 (Q): CA 51.187 51.187 54.815 -3.627 RESID 41 (Q): H 7.860 7.860 7.756 0.104 RESID 42 (N): N 115.627 115.627 122.399 -6.772 RESID 42 (N): HA 5.054 5.054 4.964 0.090 RESID 42 (N): CA 48.694 48.694 50.538 -1.844 RESID 42 (N): H 8.566 8.566 8.463 0.103 RESID 44 (T): N 113.553 113.553 113.645 -0.092 RESID 44 (T): HA 4.321 4.321 4.240 0.081 RESID 44 (T): CA 57.638 57.638 61.657 -4.019 RESID 44 (T): H 8.907 8.907 8.020 0.887 RESID 45 (E): N 120.447 120.447 120.666 -0.219 RESID 45 (E): HA 3.817 3.817 3.953 -0.136 RESID 45 (E): CA 57.101 57.101 59.907 -2.806 RESID 45 (E): H 8.654 8.654 8.759 -0.105 RESID 46 (A): N 120.615 120.615 121.020 -0.405 RESID 46 (A): HA 3.925 3.925 4.318 -0.393 RESID 46 (A): CA 52.311 52.311 54.322 -2.011 RESID 46 (A): H 8.137 8.137 8.096 0.041 RESID 47 (E): N 118.078 118.078 116.850 1.228 RESID 47 (E): HA 3.876 3.876 4.392 -0.516 RESID 47 (E): CA 56.270 56.270 58.568 -2.298 RESID 47 (E): H 7.589 7.589 8.482 -0.893 RESID 48 (L): N 120.241 120.241 113.367 6.874 RESID 48 (L): HA 3.927 3.927 4.488 -0.561 RESID 48 (L): CA 55.048 55.048 56.748 -1.700 RESID 48 (L): H 7.868 7.868 7.419 0.449 RESID 49 (Q): N 117.939 117.939 118.758 -0.819 RESID 49 (Q): HA 3.901 3.901 4.097 -0.196 RESID 49 (Q): CA 55.732 55.732 58.513 -2.781 RESID 49 (Q): H 8.031 8.031 7.825 0.206 RESID 50 (D): N 119.284 119.284 119.618 -0.334 RESID 50 (D): HA 4.179 4.179 4.543 -0.364 RESID 50 (D): CA 54.706 54.706 56.651 -1.945 RESID 50 (D): H 8.010 8.010 7.773 0.237 RESID 51 (M): N 119.253 119.253 118.628 0.625 RESID 51 (M): HA 3.923 3.923 4.630 -0.707 RESID 51 (M): CA 56.563 56.563 57.361 -0.798 RESID 51 (M): H 7.609 7.609 7.431 0.178 RESID 52 (I): N 117.584 117.584 115.606 1.978 RESID 52 (I): HA 3.328 3.328 3.990 -0.662 RESID 52 (I): CA 61.890 61.890 61.283 0.607 RESID 52 (I): H 7.514 7.514 7.440 0.074 RESID 53 (N): N 117.126 117.126 118.702 -1.576 RESID 53 (N): HA 4.222 4.222 4.615 -0.393 RESID 53 (N): CA 53.093 53.093 55.370 -2.277 RESID 53 (N): H 8.418 8.418 7.776 0.642 RESID 54 (E): N 116.395 116.395 117.920 -1.525 RESID 54 (E): HA 3.861 3.861 4.078 -0.217 RESID 54 (E): CA 56.123 56.123 58.723 -2.600 RESID 54 (E): H 7.460 7.460 8.040 -0.580 RESID 55 (V): N 108.622 108.622 114.837 -6.215 RESID 55 (V): HA 3.905 3.905 4.192 -0.287 RESID 55 (V): CA 58.176 58.176 61.837 -3.662 RESID 55 (V): H 7.044 7.044 7.378 -0.334 RESID 56 (D): N 121.492 121.492 121.116 0.376 RESID 56 (D): HA 4.463 4.463 4.336 0.127 RESID 56 (D): CA 50.991 50.991 55.346 -4.355 RESID 56 (D): H 7.560 7.560 7.921 -0.361 RESID 57 (A): N 131.811 131.811 125.102 6.709 RESID 57 (A): HA 4.053 4.053 4.095 -0.042 RESID 57 (A): CA 51.480 51.480 53.679 -2.199 RESID 57 (A): H 8.359 8.359 8.728 -0.369 RESID 58 (D): N 113.609 113.609 116.830 -3.221 RESID 58 (D): HA 4.453 4.453 4.604 -0.151 RESID 58 (D): CA 49.916 49.916 53.806 -3.889 RESID 58 (D): H 7.978 7.978 8.070 -0.092 RESID 59 (G): N 108.143 108.143 109.429 -1.286 RESID 59 (G): CA 44.491 44.491 45.824 -1.333 RESID 59 (G): H 7.424 7.424 8.490 -1.066 RESID 60 (N): N 118.109 118.109 117.598 0.511 RESID 60 (N): HA 4.492 4.492 4.790 -0.298 RESID 60 (N): CA 49.769 49.769 52.626 -2.857 RESID 60 (N): H 7.916 7.916 8.001 -0.085 RESID 61 (G): N 113.247 113.247 107.839 5.408 RESID 61 (G): CA 42.878 42.878 45.045 -2.167 RESID 61 (G): H 10.485 10.485 8.493 1.992 RESID 62 (T): N 108.699 108.699 114.810 -6.111 RESID 62 (T): HA 4.606 4.606 4.782 -0.176 RESID 62 (T): CA 56.661 56.661 61.092 -4.431 RESID 62 (T): H 7.511 7.511 7.356 0.155 RESID 63 (I): N 122.717 122.717 123.987 -1.270 RESID 63 (I): HA 4.606 4.606 4.553 0.053 RESID 63 (I): CA 57.101 57.101 59.326 -2.225 RESID 63 (I): H 8.732 8.732 7.723 1.009 RESID 64 (D): N 127.818 127.818 126.226 1.592 RESID 64 (D): HA 5.075 5.075 5.265 -0.190 RESID 64 (D): CA 49.378 49.378 54.090 -4.712 RESID 64 (D): H 8.707 8.707 8.525 0.182 RESID 65 (F): N 118.653 118.653 120.101 -1.448 RESID 65 (F): HA 3.861 3.861 4.505 -0.644 RESID 65 (F): CA 60.717 60.717 63.081 -2.364 RESID 65 (F): H 8.847 8.847 8.784 0.063 RESID 67 (E): N 117.690 117.690 117.349 0.341 RESID 67 (E): HA 3.861 3.861 4.141 -0.280 RESID 67 (E): CA 56.337 56.337 59.696 -3.359 RESID 67 (E): H 7.948 7.948 8.603 -0.655 RESID 68 (F): N 123.348 123.348 116.989 6.359 RESID 68 (F): HA 3.840 3.840 4.457 -0.617 RESID 68 (F): CA 58.727 58.727 59.341 -0.614 RESID 68 (F): H 8.760 8.760 7.549 1.211 RESID 69 (L): N 118.822 118.822 119.201 -0.379 RESID 69 (L): HA 3.801 3.801 3.794 0.007 RESID 69 (L): CA 55.158 55.158 56.676 -1.518 RESID 69 (L): H 8.400 8.400 7.106 1.294 RESID 70 (T): N 116.379 116.379 114.074 2.305 RESID 70 (T): HA 3.641 3.641 3.980 -0.339 RESID 70 (T): CA 63.843 63.843 65.209 -1.366 RESID 70 (T): H 7.540 7.540 7.353 0.187 RESID 71 (M): N 121.678 121.678 119.340 2.338 RESID 71 (M): HA 3.752 3.752 4.352 -0.600 RESID 71 (M): CA 56.303 56.303 56.671 -0.368 RESID 71 (M): H 7.721 7.721 7.707 0.014 RESID 72 (M): N 116.476 116.476 116.804 -0.328 RESID 72 (M): HA 3.774 3.774 4.507 -0.733 RESID 72 (M): CA 53.307 53.307 55.962 -2.655 RESID 72 (M): H 7.969 7.969 7.812 0.157 RESID 73 (A): N 121.540 121.540 121.571 -0.031 RESID 73 (A): HA 3.880 3.880 4.192 -0.312 RESID 73 (A): CA 52.095 52.095 53.548 -1.453 RESID 73 (A): H 8.059 8.059 7.686 0.372 RESID 74 (R): N 115.761 115.761 117.163 -1.402 RESID 74 (R): HA 3.883 3.883 4.309 -0.426 RESID 74 (R): CA 55.731 55.731 57.462 -1.730 RESID 74 (R): H 7.353 7.353 7.488 -0.135 RESID 75 (K): N 117.213 117.213 117.572 -0.359 RESID 75 (K): HA 3.905 3.905 4.351 -0.446 RESID 75 (K): CA 53.947 53.947 56.976 -3.029 RESID 75 (K): H 7.621 7.621 8.046 -0.425 RESID 76 (M): N 117.986 117.986 114.796 3.190 RESID 76 (M): HA 4.212 4.212 4.428 -0.216 RESID 76 (M): CA 53.947 53.947 58.104 -4.157 RESID 76 (M): H 7.779 7.779 7.442 0.337 RESID 77 (K): N 119.979 119.979 116.821 3.158 RESID 77 (K): HA 4.212 4.212 4.439 -0.227 RESID 77 (K): CA 54.283 54.283 56.873 -2.590 RESID 77 (K): H 7.646 7.646 8.355 -0.709 RESID 78 (D): N 119.333 119.333 118.933 0.400 RESID 78 (D): HA 4.562 4.562 4.778 -0.216 RESID 78 (D): CA 52.061 52.061 55.227 -3.166 RESID 78 (D): H 8.007 8.007 8.316 -0.309 RESID 79 (T): N 112.721 112.721 110.199 2.522 RESID 79 (T): HA 4.625 4.625 4.611 0.014 RESID 79 (T): CA 59.030 59.030 62.164 -3.134 RESID 79 (T): H 7.590 7.590 7.679 -0.089 RESID 80 (D): N 122.829 122.829 123.256 -0.427 RESID 80 (D): HA 4.180 4.180 4.971 -0.791 RESID 80 (D): CA 50.850 50.850 54.471 -3.621 RESID 80 (D): H 8.349 8.349 8.477 -0.128 RESID 81 (S): N 117.571 117.571 116.737 0.834 RESID 81 (S): HA 3.861 3.861 4.688 -0.827 RESID 81 (S): CA 57.717 57.717 59.292 -1.575 RESID 81 (S): H 8.235 8.235 8.630 -0.395 RESID 82 (E): N 121.904 121.904 123.033 -1.129 RESID 82 (E): HA 3.883 3.883 3.953 -0.070 RESID 82 (E): CA 56.707 56.707 59.847 -3.140 RESID 82 (E): H 8.372 8.372 8.647 -0.275 RESID 83 (E): N 119.340 119.340 117.373 1.967 RESID 83 (E): HA 3.883 3.883 4.120 -0.237 RESID 83 (E): CA 56.606 56.606 58.838 -2.232 RESID 83 (E): H 8.036 8.036 8.308 -0.272 RESID 84 (E): N 118.279 118.279 119.793 -1.514 RESID 84 (E): HA 3.871 3.871 4.555 -0.684 RESID 84 (E): CA 56.606 56.606 59.074 -2.468 RESID 84 (E): H 8.153 8.153 8.142 0.011 RESID 85 (I): N 120.905 120.905 119.534 1.371 RESID 85 (I): HA 3.584 3.584 3.825 -0.241 RESID 85 (I): CA 63.439 63.439 63.886 -0.447 RESID 85 (I): H 7.910 7.910 7.723 0.187 RESID 86 (R): N 121.722 121.722 117.827 3.895 RESID 86 (R): HA 3.927 3.927 4.102 -0.175 RESID 86 (R): CA 57.515 57.515 58.852 -1.337 RESID 86 (R): H 8.227 8.227 7.514 0.713 RESID 87 (E): N 118.369 118.369 120.245 -1.876 RESID 87 (E): HA 3.861 3.861 4.047 -0.186 RESID 87 (E): CA 56.606 56.606 59.262 -2.656 RESID 87 (E): H 8.156 8.156 7.923 0.233 RESID 88 (A): N 120.389 120.389 121.575 -1.186 RESID 88 (A): HA 3.949 3.949 4.210 -0.261 RESID 88 (A): CA 52.263 52.263 55.247 -2.984 RESID 88 (A): H 7.884 7.884 7.679 0.205 RESID 89 (F): N 118.191 118.191 118.142 0.049 RESID 89 (F): HA 3.115 3.115 3.989 -0.874 RESID 89 (F): CA 59.703 59.703 59.792 -0.089 RESID 89 (F): H 8.446 8.446 7.646 0.800 RESID 90 (R): N 116.070 116.070 117.049 -0.979 RESID 90 (R): HA 3.905 3.905 4.063 -0.158 RESID 90 (R): CA 56.168 56.168 58.132 -1.964 RESID 90 (R): H 7.762 7.762 7.282 0.480 RESID 91 (V): N 118.202 118.202 117.738 0.464 RESID 91 (V): HA 3.243 3.243 4.002 -0.759 RESID 91 (V): CA 63.357 63.357 64.040 -0.683 RESID 91 (V): H 7.229 7.229 7.553 -0.324 RESID 92 (F): N 113.143 113.143 115.341 -2.198 RESID 92 (F): HA 3.967 3.967 4.318 -0.351 RESID 92 (F): CA 58.029 58.029 60.300 -2.271 RESID 92 (F): H 6.690 6.690 7.675 -0.985 RESID 93 (D): N 116.549 116.549 118.952 -2.403 RESID 93 (D): HA 4.436 4.436 4.590 -0.154 RESID 93 (D): CA 49.525 49.525 54.536 -5.011 RESID 93 (D): H 7.860 7.860 7.622 0.238 RESID 94 (K): N 125.339 125.339 123.732 1.607 RESID 94 (K): HA 3.776 3.776 4.158 -0.382 RESID 94 (K): CA 55.976 55.976 58.345 -2.369 RESID 94 (K): H 7.595 7.595 8.474 -0.879 RESID 95 (D): N 114.015 114.015 118.107 -4.092 RESID 95 (D): HA 4.415 4.415 4.618 -0.203 RESID 95 (D): CA 50.307 50.307 53.618 -3.311 RESID 95 (D): H 8.091 8.091 8.126 -0.035 RESID 96 (G): N 109.044 109.044 108.745 0.299 RESID 96 (G): CA 44.344 44.344 45.477 -1.133 RESID 96 (G): H 7.659 7.659 8.219 -0.560 RESID 97 (N): N 119.575 119.575 117.397 2.178 RESID 97 (N): HA 4.500 4.500 4.479 0.021 RESID 97 (N): CA 49.916 49.916 53.401 -3.485 RESID 97 (N): H 8.243 8.243 8.241 0.002 RESID 98 (G): N 112.392 112.392 106.275 6.117 RESID 98 (G): CA 42.292 42.292 45.442 -3.150 RESID 98 (G): H 10.445 10.445 7.703 2.742 RESID 99 (Y): N 116.256 116.256 115.720 0.536 RESID 99 (Y): HA 4.841 4.841 5.809 -0.968 RESID 99 (Y): CA 53.582 53.582 54.743 -1.161 RESID 99 (Y): H 7.568 7.568 6.993 0.575 RESID 100 (I): N 127.103 127.103 124.283 2.820 RESID 100 (I): HA 4.457 4.457 4.399 0.058 RESID 100 (I): CA 58.616 58.616 60.505 -1.889 RESID 100 (I): H 9.957 9.957 8.145 1.812 RESID 101 (S): N 123.768 123.768 122.387 1.381 RESID 101 (S): HA 4.711 4.711 4.536 0.175 RESID 101 (S): CA 52.897 52.897 58.270 -5.373 RESID 101 (S): H 8.845 8.845 7.951 0.894 RESID 102 (A): N 122.940 122.940 124.558 -1.618 RESID 102 (A): HA 3.733 3.733 4.359 -0.626 RESID 102 (A): CA 53.093 53.093 54.055 -0.962 RESID 102 (A): H 9.185 9.185 8.668 0.517 RESID 103 (A): N 118.443 118.443 120.220 -1.777 RESID 103 (A): HA 3.861 3.861 4.182 -0.321 RESID 103 (A): CA 52.409 52.409 54.578 -2.169 RESID 103 (A): H 8.132 8.132 8.090 0.042 RESID 104 (E): N 120.268 120.268 116.293 3.975 RESID 104 (E): HA 3.839 3.839 4.333 -0.494 RESID 104 (E): CA 56.563 56.563 57.430 -0.867 RESID 104 (E): H 7.782 7.782 8.118 -0.336 RESID 105 (L): N 121.501 121.501 119.572 1.929 RESID 105 (L): HA 3.962 3.962 4.277 -0.315 RESID 105 (L): CA 55.732 55.732 56.374 -0.642 RESID 105 (L): H 8.231 8.231 7.546 0.685 RESID 106 (R): N 118.625 118.625 119.172 -0.547 RESID 106 (R): HA 3.861 3.861 3.967 -0.106 RESID 106 (R): CA 57.345 57.345 59.268 -1.923 RESID 106 (R): H 8.774 8.774 7.528 1.246 RESID 107 (H): N 119.052 119.052 117.143 1.909 RESID 107 (H): HA 3.876 3.876 4.315 -0.439 RESID 107 (H): CA 56.807 56.807 59.047 -2.240 RESID 107 (H): H 7.946 7.946 8.133 -0.187 RESID 108 (V): N 119.160 119.160 121.174 -2.014 RESID 108 (V): HA 3.442 3.442 3.727 -0.285 RESID 108 (V): CA 64.285 64.285 66.270 -1.985 RESID 108 (V): H 7.713 7.713 7.498 0.215 RESID 109 (M): N 115.318 115.318 114.700 0.618 RESID 109 (M): HA 4.139 4.139 4.326 -0.187 RESID 109 (M): CA 54.461 54.461 56.621 -2.160 RESID 109 (M): H 8.130 8.130 8.178 -0.048 RESID 110 (T): N 116.846 116.846 115.489 1.357 RESID 110 (T): HA 3.879 3.879 4.214 -0.335 RESID 110 (T): CA 63.845 63.845 65.914 -2.069 RESID 110 (T): H 8.515 8.515 7.889 0.626 RESID 111 (N): N 123.887 123.887 120.634 3.253 RESID 111 (N): HA 4.202 4.202 4.540 -0.338 RESID 111 (N): CA 53.093 53.093 55.329 -2.236 RESID 111 (N): H 7.877 7.877 8.074 -0.197 RESID 112 (L): N 118.372 118.372 116.363 2.009 RESID 112 (L): HA 4.124 4.124 4.353 -0.229 RESID 112 (L): CA 52.653 52.653 54.096 -1.443 RESID 112 (L): H 7.672 7.672 7.511 0.161 RESID 113 (G): N 106.860 106.860 107.292 -0.432 RESID 113 (G): CA 42.536 42.536 45.198 -2.662 RESID 113 (G): H 7.704 7.704 7.743 -0.039 RESID 114 (E): N 120.133 120.133 120.038 0.095 RESID 114 (E): HA 4.168 4.168 4.546 -0.378 RESID 114 (E): CA 52.067 52.067 55.524 -3.457 RESID 114 (E): H 7.871 7.871 7.822 0.049 RESID 115 (K): N 124.987 124.987 120.501 4.486 RESID 115 (K): HA 4.223 4.223 4.187 0.036 RESID 115 (K): CA 52.848 52.848 56.479 -3.631 RESID 115 (K): H 8.494 8.494 8.587 -0.093 RESID 116 (L): N 124.868 124.868 121.988 2.880 RESID 116 (L): HA 4.244 4.244 4.083 0.161 RESID 116 (L): CA 51.089 51.089 55.438 -4.349 RESID 116 (L): H 7.978 7.978 8.215 -0.237 RESID 117 (T): N 114.337 114.337 111.252 3.085 RESID 117 (T): HA 4.611 4.611 4.286 0.325 RESID 117 (T): CA 57.834 57.834 60.969 -3.135 RESID 117 (T): H 9.129 9.129 7.899 1.230 RESID 118 (D): N 120.881 120.881 121.809 -0.928 RESID 118 (D): HA 4.031 4.031 4.331 -0.300 RESID 118 (D): CA 55.243 55.243 57.070 -1.827 RESID 118 (D): H 8.767 8.767 9.046 -0.279 RESID 119 (E): N 119.298 119.298 117.893 1.405 RESID 119 (E): HA 3.927 3.927 4.322 -0.395 RESID 119 (E): CA 57.149 57.149 58.583 -1.434 RESID 119 (E): H 8.521 8.521 8.532 -0.011 RESID 120 (E): N 120.118 120.118 118.743 1.375 RESID 120 (E): HA 3.847 3.847 4.184 -0.337 RESID 120 (E): CA 56.319 56.319 58.300 -1.980 RESID 120 (E): H 7.577 7.577 7.542 0.035 RESID 121 (V): N 122.079 122.079 119.535 2.544 RESID 121 (V): HA 3.423 3.423 3.965 -0.542 RESID 121 (V): CA 64.090 64.090 64.614 -0.524 RESID 121 (V): H 7.852 7.852 7.450 0.402 RESID 122 (D): N 120.225 120.225 120.745 -0.520 RESID 122 (D): HA 4.170 4.170 4.480 -0.310 RESID 122 (D): CA 54.901 54.901 56.862 -1.961 RESID 122 (D): H 7.882 7.882 7.786 0.096 RESID 123 (E): N 119.175 119.175 118.472 0.703 RESID 123 (E): HA 3.796 3.796 4.186 -0.390 RESID 123 (E): CA 56.612 56.612 58.185 -1.573 RESID 123 (E): H 7.814 7.814 7.797 0.017 RESID 124 (M): N 119.067 119.067 117.849 1.218 RESID 124 (M): HA 3.818 3.818 4.344 -0.526 RESID 124 (M): CA 56.905 56.905 57.521 -0.616 RESID 124 (M): H 7.431 7.431 7.633 -0.202 RESID 125 (I): N 118.171 118.171 121.345 -3.174 RESID 125 (I): HA 3.380 3.380 3.614 -0.234 RESID 125 (I): CA 60.131 60.131 65.033 -4.902 RESID 125 (I): H 7.710 7.710 7.571 0.139 RESID 126 (R): N 117.910 117.910 117.387 0.523 RESID 126 (R): HA 3.883 3.883 3.930 -0.047 RESID 126 (R): CA 56.673 56.673 58.243 -1.571 RESID 126 (R): H 7.951 7.951 8.384 -0.433 RESID 127 (E): N 117.507 117.507 117.228 0.279 RESID 127 (E): HA 3.861 3.861 4.216 -0.355 RESID 127 (E): CA 56.319 56.319 58.353 -2.034 RESID 127 (E): H 7.600 7.600 7.879 -0.279 RESID 128 (A): N 116.595 116.595 120.605 -4.010 RESID 128 (A): HA 4.500 4.500 4.517 -0.017 RESID 128 (A): CA 48.205 48.205 51.121 -2.916 RESID 128 (A): H 7.171 7.171 7.693 -0.522 RESID 129 (D): N 118.048 118.048 120.594 -2.546 RESID 129 (D): HA 4.351 4.351 4.569 -0.218 RESID 129 (D): CA 51.822 51.822 54.253 -2.431 RESID 129 (D): H 7.830 7.830 7.842 -0.012 RESID 130 (I): N 128.000 128.000 123.823 4.177 RESID 130 (I): HA 3.797 3.797 4.070 -0.273 RESID 130 (I): CA 60.522 60.522 62.393 -1.871 RESID 130 (I): H 8.140 8.140 8.095 0.045 RESID 131 (D): N 116.678 116.678 121.079 -4.401 RESID 131 (D): HA 4.343 4.343 4.621 -0.278 RESID 131 (D): CA 51.187 51.187 54.629 -3.442 RESID 131 (D): H 8.188 8.188 8.202 -0.014 RESID 132 (G): N 108.469 108.469 105.929 2.540 RESID 132 (G): CA 44.638 44.638 46.127 -1.489 RESID 132 (G): H 7.551 7.551 8.806 -1.255 RESID 133 (D): N 120.377 120.377 120.591 -0.214 RESID 133 (D): HA 4.329 4.329 4.712 -0.383 RESID 133 (D): CA 50.942 50.942 52.980 -2.038 RESID 133 (D): H 8.211 8.211 8.183 0.028 RESID 134 (G): N 112.182 112.182 106.860 5.322 RESID 134 (G): CA 43.122 43.122 45.605 -2.483 RESID 134 (G): H 9.933 9.933 8.049 1.884 RESID 135 (Q): N 115.288 115.288 116.296 -1.008 RESID 135 (Q): HA 4.844 4.844 4.804 0.040 RESID 135 (Q): CA 50.454 50.454 53.454 -3.000 RESID 135 (Q): H 7.840 7.840 7.226 0.614 RESID 136 (V): N 125.238 125.238 115.539 9.699 RESID 136 (V): HA 5.139 5.139 4.489 0.650 RESID 136 (V): CA 58.713 58.713 59.369 -0.656 RESID 136 (V): H 8.977 8.977 8.305 0.672 RESID 137 (N): N 129.014 129.014 123.220 5.794 RESID 137 (N): HA 5.156 5.156 5.635 -0.479 RESID 137 (N): CA 48.352 48.352 51.834 -3.482 RESID 137 (N): H 9.391 9.391 8.586 0.805 RESID 138 (Y): N 118.562 118.562 120.686 -2.124 RESID 138 (Y): HA 4.277 4.277 4.227 0.050 RESID 138 (Y): CA 59.669 59.669 61.644 -1.974 RESID 138 (Y): H 8.153 8.153 9.035 -0.882 RESID 139 (E): N 118.555 118.555 118.373 0.182 RESID 139 (E): HA 3.511 3.511 4.090 -0.579 RESID 139 (E): CA 57.540 57.540 59.645 -2.105 RESID 139 (E): H 7.985 7.985 8.584 -0.599 RESID 140 (E): N 119.774 119.774 119.566 0.208 RESID 140 (E): HA 3.774 3.774 4.073 -0.299 RESID 140 (E): CA 56.025 56.025 59.092 -3.067 RESID 140 (E): H 8.665 8.665 8.099 0.566 RESID 141 (F): N 124.147 124.147 118.598 5.549 RESID 141 (F): HA 3.627 3.627 4.185 -0.558 RESID 141 (F): CA 59.447 59.447 61.806 -2.359 RESID 141 (F): H 8.520 8.520 7.646 0.874 RESID 142 (V): N 119.144 119.144 118.615 0.529 RESID 142 (V): HA 2.947 2.947 3.579 -0.632 RESID 142 (V): CA 64.432 64.432 65.560 -1.128 RESID 142 (V): H 8.642 8.642 7.615 1.027 RESID 143 (Q): N 120.173 120.173 117.110 3.063 RESID 143 (Q): HA 3.726 3.726 4.128 -0.402 RESID 143 (Q): CA 56.514 56.514 58.201 -1.687 RESID 143 (Q): H 7.795 7.795 7.522 0.273 RESID 144 (M): N 118.573 118.573 114.524 4.049 RESID 144 (M): HA 3.832 3.832 4.414 -0.582 RESID 144 (M): CA 55.683 55.683 57.765 -2.082 RESID 144 (M): H 7.401 7.401 7.616 -0.215 RESID 145 (M): N 114.177 114.177 117.390 -3.213 RESID 145 (M): HA 3.905 3.905 4.519 -0.614 RESID 145 (M): CA 53.630 53.630 57.044 -3.414 RESID 145 (M): H 7.531 7.531 8.000 -0.469 RESID 146 (T): N 109.158 109.158 112.981 -3.823 RESID 146 (T): HA 4.587 4.587 4.243 0.344 RESID 146 (T): CA 59.251 59.251 64.367 -5.116 RESID 146 (T): H 7.587 7.587 7.570 0.017 RESID 147 (A): N 126.868 126.868 124.763 2.105 RESID 147 (A): HA 4.095 4.095 4.561 -0.466 RESID 147 (A): CA 50.307 50.307 50.787 -0.480 RESID 147 (A): H 7.381 7.381 7.833 -0.452 N HA C CA CB H RESID 3 (Q): 0.567 -0.343 ----- -2.380 ----- -0.145 RESID 4 (L): 4.680 -0.203 ----- -2.949 ----- -0.086 RESID 5 (T): -3.960 -0.222 ----- -2.392 ----- 0.874 RESID 6 (E): -0.264 -0.194 ----- -2.087 ----- 0.176 RESID 7 (E): 0.776 -0.347 ----- -1.490 ----- 0.064 RESID 8 (Q): 1.279 -0.588 ----- -2.119 ----- -0.174 RESID 9 (I): -0.585 -0.176 ----- -0.580 ----- -0.016 RESID 10 (A): -0.754 -0.196 ----- -2.463 ----- -0.132 RESID 11 (E): 2.261 -0.528 ----- -1.432 ----- -0.420 RESID 12 (F): -0.071 0.179 ----- -3.724 ----- 0.779 RESID 13 (K): 4.248 -0.765 ----- -1.818 ----- 0.590 RESID 14 (E): -0.217 -0.204 ----- -2.796 ----- -0.567 RESID 15 (A): 1.780 -0.434 ----- -1.703 ----- -0.408 RESID 16 (F): -0.078 -1.410 ----- 0.008 ----- 1.125 RESID 17 (S): -3.811 -0.408 ----- -3.248 ----- -0.875 RESID 18 (L): 0.315 -0.446 ----- -2.278 ----- -0.104 RESID 19 (F): 0.947 -0.185 ----- -2.149 ----- -0.344 RESID 20 (D): -3.075 -0.259 ----- -4.582 ----- 0.292 RESID 21 (K): 1.477 -0.348 ----- -2.193 ----- -1.068 RESID 22 (D): -6.458 -0.268 ----- -4.037 ----- -0.449 RESID 23 (G): -0.022 ----- ----- -0.923 ----- -0.788 RESID 24 (D): 0.360 -0.253 ----- -3.633 ----- -0.089 RESID 25 (G): 4.444 ----- ----- -2.905 ----- 2.390 RESID 26 (T): -3.141 -0.432 ----- -4.237 ----- 0.547 RESID 27 (I): 6.150 -0.018 ----- -1.424 ----- 1.683 RESID 28 (T): 2.985 0.195 ----- -4.039 ----- -0.055 RESID 29 (T): -3.311 -0.451 ----- -0.207 ----- 0.221 RESID 30 (K): 2.714 -0.164 ----- -2.015 ----- -0.532 RESID 31 (E): 1.764 -0.271 ----- -1.521 ----- 0.026 RESID 32 (L): -0.402 -0.392 ----- -2.687 ----- 0.784 RESID 33 (G): 0.377 ----- ----- -1.400 ----- 0.241 RESID 34 (T): -0.610 -0.296 ----- -1.569 ----- 0.544 RESID 35 (V): -1.469 ----- ----- ----- ----- -0.435 RESID 36 (M): -0.797 -0.094 ----- -2.575 ----- -0.266 RESID 37 (R): -1.012 0.677 ----- -2.753 ----- 0.450 RESID 38 (S): 3.832 -0.266 ----- -1.270 ----- -0.011 RESID 39 (L): -0.373 0.152 ----- -4.534 ----- -0.241 RESID 40 (G): -0.215 ----- ----- -2.301 ----- -0.429 RESID 41 (Q): -3.455 -0.030 ----- -3.627 ----- 0.104 RESID 42 (N): -6.772 0.090 ----- -1.844 ----- 0.103 RESID 44 (T): -0.092 0.081 ----- -4.019 ----- 0.887 RESID 45 (E): -0.219 -0.136 ----- -2.806 ----- -0.105 RESID 46 (A): -0.405 -0.393 ----- -2.011 ----- 0.041 RESID 47 (E): 1.228 -0.516 ----- -2.298 ----- -0.893 RESID 48 (L): 6.874 -0.561 ----- -1.700 ----- 0.449 RESID 49 (Q): -0.819 -0.196 ----- -2.781 ----- 0.206 RESID 50 (D): -0.334 -0.364 ----- -1.945 ----- 0.237 RESID 51 (M): 0.625 -0.707 ----- -0.798 ----- 0.178 RESID 52 (I): 1.978 -0.662 ----- 0.607 ----- 0.074 RESID 53 (N): -1.576 -0.393 ----- -2.277 ----- 0.642 RESID 54 (E): -1.525 -0.217 ----- -2.600 ----- -0.580 RESID 55 (V): -6.215 -0.287 ----- -3.662 ----- -0.334 RESID 56 (D): 0.376 0.127 ----- -4.355 ----- -0.361 RESID 57 (A): 6.709 -0.042 ----- -2.199 ----- -0.369 RESID 58 (D): -3.221 -0.151 ----- -3.889 ----- -0.092 RESID 59 (G): -1.286 ----- ----- -1.333 ----- -1.066 RESID 60 (N): 0.511 -0.298 ----- -2.857 ----- -0.085 RESID 61 (G): 5.408 ----- ----- -2.167 ----- 1.992 RESID 62 (T): -6.111 -0.176 ----- -4.431 ----- 0.155 RESID 63 (I): -1.270 0.053 ----- -2.225 ----- 1.009 RESID 64 (D): 1.592 -0.190 ----- -4.712 ----- 0.182 RESID 65 (F): -1.448 -0.644 ----- -2.364 ----- 0.063 RESID 67 (E): 0.341 -0.280 ----- -3.359 ----- -0.655 RESID 68 (F): 6.359 -0.617 ----- -0.614 ----- 1.211 RESID 69 (L): -0.379 0.007 ----- -1.518 ----- 1.294 RESID 70 (T): 2.305 -0.339 ----- -1.366 ----- 0.187 RESID 71 (M): 2.338 -0.600 ----- -0.368 ----- 0.014 RESID 72 (M): -0.328 -0.733 ----- -2.655 ----- 0.157 RESID 73 (A): -0.031 -0.312 ----- -1.453 ----- 0.372 RESID 74 (R): -1.402 -0.426 ----- -1.730 ----- -0.135 RESID 75 (K): -0.359 -0.446 ----- -3.029 ----- -0.425 RESID 76 (M): 3.190 -0.216 ----- -4.157 ----- 0.337 RESID 77 (K): 3.158 -0.227 ----- -2.590 ----- -0.709 RESID 78 (D): 0.400 -0.216 ----- -3.166 ----- -0.309 RESID 79 (T): 2.522 0.014 ----- -3.134 ----- -0.089 RESID 80 (D): -0.427 -0.791 ----- -3.621 ----- -0.128 RESID 81 (S): 0.834 -0.827 ----- -1.575 ----- -0.395 RESID 82 (E): -1.129 -0.070 ----- -3.140 ----- -0.275 RESID 83 (E): 1.967 -0.237 ----- -2.232 ----- -0.272 RESID 84 (E): -1.514 -0.684 ----- -2.468 ----- 0.011 RESID 85 (I): 1.371 -0.241 ----- -0.447 ----- 0.187 RESID 86 (R): 3.895 -0.175 ----- -1.337 ----- 0.713 RESID 87 (E): -1.876 -0.186 ----- -2.656 ----- 0.233 RESID 88 (A): -1.186 -0.261 ----- -2.984 ----- 0.205 RESID 89 (F): 0.049 -0.874 ----- -0.089 ----- 0.800 RESID 90 (R): -0.979 -0.158 ----- -1.964 ----- 0.480 RESID 91 (V): 0.464 -0.759 ----- -0.683 ----- -0.324 RESID 92 (F): -2.198 -0.351 ----- -2.271 ----- -0.985 RESID 93 (D): -2.403 -0.154 ----- -5.011 ----- 0.238 RESID 94 (K): 1.607 -0.382 ----- -2.369 ----- -0.879 RESID 95 (D): -4.092 -0.203 ----- -3.311 ----- -0.035 RESID 96 (G): 0.299 ----- ----- -1.133 ----- -0.560 RESID 97 (N): 2.178 0.021 ----- -3.485 ----- 0.002 RESID 98 (G): 6.117 ----- ----- -3.150 ----- 2.742 RESID 99 (Y): 0.536 -0.968 ----- -1.161 ----- 0.575 RESID 100 (I): 2.820 0.058 ----- -1.889 ----- 1.812 RESID 101 (S): 1.381 0.175 ----- -5.373 ----- 0.894 RESID 102 (A): -1.618 -0.626 ----- -0.962 ----- 0.517 RESID 103 (A): -1.777 -0.321 ----- -2.169 ----- 0.042 RESID 104 (E): 3.975 -0.494 ----- -0.867 ----- -0.336 RESID 105 (L): 1.929 -0.315 ----- -0.642 ----- 0.685 RESID 106 (R): -0.547 -0.106 ----- -1.923 ----- 1.246 RESID 107 (H): 1.909 -0.439 ----- -2.240 ----- -0.187 RESID 108 (V): -2.014 -0.285 ----- -1.985 ----- 0.215 RESID 109 (M): 0.618 -0.187 ----- -2.160 ----- -0.048 RESID 110 (T): 1.357 -0.335 ----- -2.069 ----- 0.626 RESID 111 (N): 3.253 -0.338 ----- -2.236 ----- -0.197 RESID 112 (L): 2.009 -0.229 ----- -1.443 ----- 0.161 RESID 113 (G): -0.432 ----- ----- -2.662 ----- -0.039 RESID 114 (E): 0.095 -0.378 ----- -3.457 ----- 0.049 RESID 115 (K): 4.486 0.036 ----- -3.631 ----- -0.093 RESID 116 (L): 2.880 0.161 ----- -4.349 ----- -0.237 RESID 117 (T): 3.085 0.325 ----- -3.135 ----- 1.230 RESID 118 (D): -0.928 -0.300 ----- -1.827 ----- -0.279 RESID 119 (E): 1.405 -0.395 ----- -1.434 ----- -0.011 RESID 120 (E): 1.375 -0.337 ----- -1.980 ----- 0.035 RESID 121 (V): 2.544 -0.542 ----- -0.524 ----- 0.402 RESID 122 (D): -0.520 -0.310 ----- -1.961 ----- 0.096 RESID 123 (E): 0.703 -0.390 ----- -1.573 ----- 0.017 RESID 124 (M): 1.218 -0.526 ----- -0.616 ----- -0.202 RESID 125 (I): -3.174 -0.234 ----- -4.902 ----- 0.139 RESID 126 (R): 0.523 -0.047 ----- -1.571 ----- -0.433 RESID 127 (E): 0.279 -0.355 ----- -2.034 ----- -0.279 RESID 128 (A): -4.010 -0.017 ----- -2.916 ----- -0.522 RESID 129 (D): -2.546 -0.218 ----- -2.431 ----- -0.012 RESID 130 (I): 4.177 -0.273 ----- -1.871 ----- 0.045 RESID 131 (D): -4.401 -0.278 ----- -3.442 ----- -0.014 RESID 132 (G): 2.540 ----- ----- -1.489 ----- -1.255 RESID 133 (D): -0.214 -0.383 ----- -2.038 ----- 0.028 RESID 134 (G): 5.322 ----- ----- -2.483 ----- 1.884 RESID 135 (Q): -1.008 0.040 ----- -3.000 ----- 0.614 RESID 136 (V): 9.699 0.650 ----- -0.656 ----- 0.672 RESID 137 (N): 5.794 -0.479 ----- -3.482 ----- 0.805 RESID 138 (Y): -2.124 0.050 ----- -1.974 ----- -0.882 RESID 139 (E): 0.182 -0.579 ----- -2.105 ----- -0.599 RESID 140 (E): 0.208 -0.299 ----- -3.067 ----- 0.566 RESID 141 (F): 5.549 -0.558 ----- -2.359 ----- 0.874 RESID 142 (V): 0.529 -0.632 ----- -1.128 ----- 1.027 RESID 143 (Q): 3.063 -0.402 ----- -1.687 ----- 0.273 RESID 144 (M): 4.049 -0.582 ----- -2.082 ----- -0.215 RESID 145 (M): -3.213 -0.614 ----- -3.414 ----- -0.469 RESID 146 (T): -3.823 0.344 ----- -5.116 ----- 0.017 RESID 147 (A): 2.105 -0.466 ----- -0.480 ----- -0.452 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 144 Average Difference: -0.489 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 154 Average Difference: 0.230 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.609 ppm Count: 143 Average Difference: 2.339 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 144 Average Difference: -0.120 +/- 0.655 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 120.569 -0.220 RESID 2 (D): HA 4.585 4.585 4.501 0.084 RESID 2 (D): CA 51.960 51.960 54.430 -2.470 RESID 2 (D): H 8.502 8.502 8.571 -0.069 RESID 3 (Q): N 119.648 119.648 120.405 -0.757 RESID 3 (Q): HA 4.212 4.212 4.441 -0.229 RESID 3 (Q): CA 52.735 52.735 55.249 -2.514 RESID 3 (Q): H 8.200 8.200 8.430 -0.230 RESID 4 (L): N 123.025 123.025 124.098 -1.073 RESID 4 (L): HA 4.540 4.540 4.756 -0.216 RESID 4 (L): CA 51.658 51.658 54.439 -2.781 RESID 4 (L): H 8.181 8.181 8.345 -0.164 RESID 5 (T): N 112.894 112.894 115.552 -2.658 RESID 5 (T): HA 4.271 4.271 4.523 -0.252 RESID 5 (T): CA 57.687 57.687 59.711 -2.024 RESID 5 (T): H 8.615 8.615 8.150 0.465 RESID 6 (E): N 120.209 120.209 118.999 1.210 RESID 6 (E): HA 3.797 3.797 3.991 -0.194 RESID 6 (E): CA 57.247 57.247 59.952 -2.705 RESID 6 (E): H 8.882 8.882 8.899 -0.017 RESID 7 (E): N 119.415 119.415 118.741 0.674 RESID 7 (E): HA 3.861 3.861 4.152 -0.291 RESID 7 (E): CA 57.198 57.198 58.924 -1.726 RESID 7 (E): H 8.545 8.545 8.053 0.492 RESID 8 (Q): N 119.809 119.809 117.912 1.897 RESID 8 (Q): HA 3.861 3.861 4.610 -0.749 RESID 8 (Q): CA 55.976 55.976 57.974 -1.998 RESID 8 (Q): H 7.587 7.587 7.716 -0.129 RESID 9 (I): N 119.415 119.415 119.954 -0.539 RESID 9 (I): HA 3.712 3.712 3.960 -0.248 RESID 9 (I): CA 63.796 63.796 64.224 -0.428 RESID 9 (I): H 8.268 8.268 8.255 0.013 RESID 10 (A): N 121.044 121.044 121.321 -0.277 RESID 10 (A): HA 3.925 3.925 4.174 -0.249 RESID 10 (A): CA 52.702 52.702 55.260 -2.558 RESID 10 (A): H 7.840 7.840 7.863 -0.023 RESID 11 (E): N 119.113 119.113 117.904 1.209 RESID 11 (E): HA 3.949 3.949 4.217 -0.268 RESID 11 (E): CA 56.563 56.563 58.322 -1.759 RESID 11 (E): H 7.635 7.635 8.089 -0.454 RESID 12 (F): N 119.662 119.662 120.167 -0.505 RESID 12 (F): HA 4.777 4.777 4.571 0.206 RESID 12 (F): CA 56.954 56.954 60.573 -3.619 RESID 12 (F): H 8.446 8.446 7.598 0.848 RESID 13 (K): N 123.557 123.557 118.261 5.296 RESID 13 (K): HA 3.903 3.903 4.643 -0.740 RESID 13 (K): CA 57.296 57.296 58.755 -1.459 RESID 13 (K): H 9.107 9.107 8.704 0.403 RESID 14 (E): N 119.239 119.239 119.539 -0.300 RESID 14 (E): HA 3.949 3.949 4.114 -0.165 RESID 14 (E): CA 56.465 56.465 59.498 -3.033 RESID 14 (E): H 7.652 7.652 7.822 -0.170 RESID 15 (A): N 122.048 122.048 120.115 1.933 RESID 15 (A): HA 3.993 3.993 4.303 -0.310 RESID 15 (A): CA 52.751 52.751 54.387 -1.636 RESID 15 (A): H 7.781 7.781 8.220 -0.439 RESID 16 (F): N 118.962 118.962 118.655 0.307 RESID 16 (F): HA 3.095 3.095 3.765 -0.670 RESID 16 (F): CA 59.544 59.544 58.767 0.777 RESID 16 (F): H 8.767 8.767 7.375 1.392 RESID 17 (S): N 111.534 111.534 116.100 -4.566 RESID 17 (S): HA 3.883 3.883 4.133 -0.250 RESID 17 (S): CA 58.567 58.567 61.691 -3.124 RESID 17 (S): H 7.828 7.828 8.666 -0.838 RESID 18 (L): N 121.260 121.260 121.277 -0.017 RESID 18 (L): HA 3.861 3.861 4.140 -0.279 RESID 18 (L): CA 54.608 54.608 57.158 -2.550 RESID 18 (L): H 7.240 7.240 7.186 0.054 RESID 19 (F): N 114.235 114.235 110.540 3.695 RESID 19 (F): HA 3.963 3.963 4.476 -0.513 RESID 19 (F): CA 57.247 57.247 56.036 1.211 RESID 19 (F): H 7.070 7.070 7.332 -0.262 RESID 20 (D): N 115.761 115.761 121.690 -5.929 RESID 20 (D): HA 4.343 4.343 4.603 -0.260 RESID 20 (D): CA 49.476 49.476 53.553 -4.077 RESID 20 (D): H 7.667 7.667 7.021 0.646 RESID 21 (K): N 124.906 124.906 122.631 2.275 RESID 21 (K): HA 3.786 3.786 4.070 -0.284 RESID 21 (K): CA 56.025 56.025 57.964 -1.939 RESID 21 (K): H 7.548 7.548 8.545 -0.997 RESID 22 (D): N 113.609 113.609 119.017 -5.408 RESID 22 (D): HA 4.431 4.431 4.690 -0.259 RESID 22 (D): CA 49.965 49.965 53.559 -3.594 RESID 22 (D): H 7.952 7.952 8.148 -0.196 RESID 23 (G): N 109.369 109.369 109.094 0.275 RESID 23 (G): CA 44.442 44.442 45.641 -1.198 RESID 23 (G): H 7.602 7.602 8.174 -0.572 RESID 24 (D): N 120.643 120.643 119.968 0.675 RESID 24 (D): HA 4.329 4.329 4.503 -0.173 RESID 24 (D): CA 51.040 51.040 54.903 -3.862 RESID 24 (D): H 8.266 8.266 8.450 -0.184 RESID 25 (G): N 113.205 113.205 108.205 5.000 RESID 25 (G): CA 42.683 42.683 45.411 -2.728 RESID 25 (G): H 10.543 10.543 8.768 1.775 RESID 26 (T): N 112.852 112.852 114.178 -1.326 RESID 26 (T): HA 5.140 5.140 5.717 -0.577 RESID 26 (T): CA 56.954 56.954 60.459 -3.505 RESID 26 (T): H 8.020 8.020 7.458 0.562 RESID 27 (I): N 127.005 127.005 121.594 5.411 RESID 27 (I): HA 4.670 4.670 4.840 -0.170 RESID 27 (I): CA 57.931 57.931 59.157 -1.226 RESID 27 (I): H 9.689 9.689 8.425 1.264 RESID 28 (T): N 116.439 116.439 113.709 2.730 RESID 28 (T): HA 4.713 4.713 4.673 0.040 RESID 28 (T): CA 56.612 56.612 60.514 -3.902 RESID 28 (T): H 8.275 8.275 8.816 -0.541 RESID 29 (T): N 113.258 113.258 116.228 -2.970 RESID 29 (T): HA 3.612 3.612 3.983 -0.371 RESID 29 (T): CA 63.845 63.845 65.117 -1.272 RESID 29 (T): H 9.057 9.057 8.799 0.258 RESID 30 (K): N 121.230 121.230 118.948 2.282 RESID 30 (K): HA 4.003 4.003 4.158 -0.155 RESID 30 (K): CA 56.465 56.465 58.509 -2.044 RESID 30 (K): H 7.578 7.578 8.005 -0.427 RESID 31 (E): N 122.002 122.002 119.930 2.072 RESID 31 (E): HA 3.840 3.840 4.133 -0.293 RESID 31 (E): CA 57.149 57.149 58.938 -1.789 RESID 31 (E): H 7.712 7.712 8.001 -0.289 RESID 32 (L): N 119.182 119.182 119.120 0.062 RESID 32 (L): HA 3.925 3.925 3.749 0.176 RESID 32 (L): CA 55.529 55.529 57.435 -1.906 RESID 32 (L): H 8.520 8.520 7.471 1.049 RESID 33 (G): N 103.688 103.688 104.009 -0.321 RESID 33 (G): CA 45.664 45.664 47.029 -1.365 RESID 33 (G): H 8.384 8.384 7.814 0.570 RESID 34 (T): N 117.399 117.399 116.991 0.408 RESID 34 (T): HA 3.816 3.816 4.244 -0.428 RESID 34 (T): CA 64.285 64.285 65.171 -0.885 RESID 34 (T): H 7.928 7.928 7.554 0.374 RESID 35 (V): N 120.256 120.256 120.344 -0.088 RESID 35 (V): H 7.091 7.091 6.959 0.132 RESID 36 (M): N 117.757 117.757 117.451 0.306 RESID 36 (M): HA 3.861 3.861 4.234 -0.373 RESID 36 (M): CA 57.101 57.101 58.618 -1.517 RESID 36 (M): H 8.321 8.321 8.683 -0.362 RESID 37 (R): N 117.647 117.647 120.169 -2.522 RESID 37 (R): HA 4.654 4.654 4.220 0.434 RESID 37 (R): CA 56.172 56.172 59.008 -2.836 RESID 37 (R): H 8.236 8.236 7.924 0.312 RESID 38 (S): N 118.974 118.974 115.706 3.268 RESID 38 (S): HA 4.074 4.074 4.156 -0.082 RESID 38 (S): CA 59.251 59.251 61.171 -1.920 RESID 38 (S): H 7.874 7.874 7.562 0.312 RESID 39 (L): N 118.804 118.804 116.837 1.967 RESID 39 (L): HA 4.074 4.074 4.132 -0.058 RESID 39 (L): CA 51.333 51.333 55.902 -4.569 RESID 39 (L): H 7.258 7.258 7.620 -0.362 RESID 40 (G): N 104.887 104.887 105.478 -0.591 RESID 40 (G): CA 42.878 42.878 44.862 -1.984 RESID 40 (G): H 7.462 7.462 8.183 -0.721 RESID 41 (Q): N 118.032 118.032 118.422 -0.390 RESID 41 (Q): HA 4.390 4.390 4.460 -0.070 RESID 41 (Q): CA 51.187 51.187 55.210 -4.023 RESID 41 (Q): H 7.860 7.860 7.928 -0.068 RESID 42 (N): N 115.627 115.627 121.859 -6.232 RESID 42 (N): HA 5.054 5.054 4.993 0.061 RESID 42 (N): CA 48.694 48.694 53.306 -4.612 RESID 42 (N): H 8.566 8.566 8.781 -0.215 RESID 44 (T): N 113.553 113.553 114.322 -0.769 RESID 44 (T): HA 4.321 4.321 4.367 -0.046 RESID 44 (T): CA 57.638 57.638 60.807 -3.169 RESID 44 (T): H 8.907 8.907 8.178 0.729 RESID 45 (E): N 120.447 120.447 121.699 -1.252 RESID 45 (E): HA 3.817 3.817 3.937 -0.120 RESID 45 (E): CA 57.101 57.101 60.330 -3.229 RESID 45 (E): H 8.654 8.654 8.774 -0.120 RESID 46 (A): N 120.615 120.615 121.446 -0.831 RESID 46 (A): HA 3.925 3.925 4.310 -0.385 RESID 46 (A): CA 52.311 52.311 54.328 -2.018 RESID 46 (A): H 8.137 8.137 8.108 0.029 RESID 47 (E): N 118.078 118.078 117.822 0.256 RESID 47 (E): HA 3.876 3.876 4.100 -0.224 RESID 47 (E): CA 56.270 56.270 58.929 -2.659 RESID 47 (E): H 7.589 7.589 8.621 -1.032 RESID 48 (L): N 120.241 120.241 114.720 5.521 RESID 48 (L): HA 3.927 3.927 4.369 -0.442 RESID 48 (L): CA 55.048 55.048 57.358 -2.309 RESID 48 (L): H 7.868 7.868 7.311 0.557 RESID 49 (Q): N 117.939 117.939 115.589 2.350 RESID 49 (Q): HA 3.901 3.901 4.120 -0.219 RESID 49 (Q): CA 55.732 55.732 57.633 -1.901 RESID 49 (Q): H 8.031 8.031 7.549 0.482 RESID 50 (D): N 119.284 119.284 119.762 -0.478 RESID 50 (D): HA 4.179 4.179 4.566 -0.387 RESID 50 (D): CA 54.706 54.706 55.791 -1.085 RESID 50 (D): H 8.010 8.010 7.823 0.187 RESID 51 (M): N 119.253 119.253 117.838 1.415 RESID 51 (M): HA 3.923 3.923 4.360 -0.437 RESID 51 (M): CA 56.563 56.563 56.643 -0.080 RESID 51 (M): H 7.609 7.609 7.307 0.302 RESID 52 (I): N 117.584 117.584 116.418 1.166 RESID 52 (I): HA 3.328 3.328 3.953 -0.625 RESID 52 (I): CA 61.890 61.890 61.152 0.738 RESID 52 (I): H 7.514 7.514 8.048 -0.534 RESID 53 (N): N 117.126 117.126 119.042 -1.916 RESID 53 (N): HA 4.222 4.222 4.551 -0.329 RESID 53 (N): CA 53.093 53.093 55.707 -2.614 RESID 53 (N): H 8.418 8.418 8.137 0.281 RESID 54 (E): N 116.395 116.395 116.776 -0.381 RESID 54 (E): HA 3.861 3.861 4.133 -0.272 RESID 54 (E): CA 56.123 56.123 58.401 -2.277 RESID 54 (E): H 7.460 7.460 8.269 -0.809 RESID 55 (V): N 108.622 108.622 116.055 -7.433 RESID 55 (V): HA 3.905 3.905 4.262 -0.357 RESID 55 (V): CA 58.176 58.176 62.215 -4.039 RESID 55 (V): H 7.044 7.044 7.395 -0.351 RESID 56 (D): N 121.492 121.492 120.969 0.523 RESID 56 (D): HA 4.463 4.463 4.257 0.206 RESID 56 (D): CA 50.991 50.991 55.056 -4.065 RESID 56 (D): H 7.560 7.560 7.756 -0.196 RESID 57 (A): N 131.811 131.811 125.091 6.720 RESID 57 (A): HA 4.053 4.053 4.080 -0.027 RESID 57 (A): CA 51.480 51.480 53.988 -2.508 RESID 57 (A): H 8.359 8.359 8.565 -0.206 RESID 58 (D): N 113.609 113.609 117.838 -4.229 RESID 58 (D): HA 4.453 4.453 4.692 -0.239 RESID 58 (D): CA 49.916 49.916 54.068 -4.152 RESID 58 (D): H 7.978 7.978 8.385 -0.407 RESID 59 (G): N 108.143 108.143 106.822 1.321 RESID 59 (G): CA 44.491 44.491 46.184 -1.693 RESID 59 (G): H 7.424 7.424 8.761 -1.337 RESID 60 (N): N 118.109 118.109 116.949 1.160 RESID 60 (N): HA 4.492 4.492 4.886 -0.394 RESID 60 (N): CA 49.769 49.769 52.594 -2.825 RESID 60 (N): H 7.916 7.916 8.451 -0.535 RESID 61 (G): N 113.247 113.247 106.696 6.551 RESID 61 (G): CA 42.878 42.878 44.785 -1.907 RESID 61 (G): H 10.485 10.485 8.397 2.088 RESID 62 (T): N 108.699 108.699 114.245 -5.546 RESID 62 (T): HA 4.606 4.606 4.745 -0.139 RESID 62 (T): CA 56.661 56.661 61.111 -4.450 RESID 62 (T): H 7.511 7.511 7.515 -0.004 RESID 63 (I): N 122.717 122.717 124.031 -1.314 RESID 63 (I): HA 4.606 4.606 4.542 0.064 RESID 63 (I): CA 57.101 57.101 58.915 -1.814 RESID 63 (I): H 8.732 8.732 7.771 0.961 RESID 64 (D): N 127.818 127.818 126.830 0.988 RESID 64 (D): HA 5.075 5.075 5.479 -0.404 RESID 64 (D): CA 49.378 49.378 54.109 -4.731 RESID 64 (D): H 8.707 8.707 8.418 0.289 RESID 65 (F): N 118.653 118.653 120.345 -1.692 RESID 65 (F): HA 3.861 3.861 4.776 -0.915 RESID 65 (F): CA 60.717 60.717 63.229 -2.512 RESID 65 (F): H 8.847 8.847 8.904 -0.057 RESID 67 (E): N 117.690 117.690 115.822 1.868 RESID 67 (E): HA 3.861 3.861 4.372 -0.511 RESID 67 (E): CA 56.337 56.337 58.200 -1.863 RESID 67 (E): H 7.948 7.948 8.652 -0.704 RESID 68 (F): N 123.348 123.348 118.432 4.916 RESID 68 (F): HA 3.840 3.840 4.480 -0.640 RESID 68 (F): CA 58.727 58.727 59.883 -1.156 RESID 68 (F): H 8.760 8.760 7.437 1.323 RESID 69 (L): N 118.822 118.822 118.778 0.044 RESID 69 (L): HA 3.801 3.801 3.861 -0.060 RESID 69 (L): CA 55.158 55.158 56.526 -1.368 RESID 69 (L): H 8.400 8.400 7.269 1.131 RESID 70 (T): N 116.379 116.379 113.274 3.105 RESID 70 (T): HA 3.641 3.641 3.962 -0.321 RESID 70 (T): CA 63.843 63.843 65.055 -1.212 RESID 70 (T): H 7.540 7.540 7.618 -0.078 RESID 71 (M): N 121.678 121.678 119.214 2.464 RESID 71 (M): HA 3.752 3.752 4.415 -0.663 RESID 71 (M): CA 56.303 56.303 56.801 -0.498 RESID 71 (M): H 7.721 7.721 8.345 -0.624 RESID 72 (M): N 116.476 116.476 116.851 -0.375 RESID 72 (M): HA 3.774 3.774 4.500 -0.726 RESID 72 (M): CA 53.307 53.307 56.222 -2.915 RESID 72 (M): H 7.969 7.969 7.878 0.091 RESID 73 (A): N 121.540 121.540 121.738 -0.198 RESID 73 (A): HA 3.880 3.880 4.240 -0.360 RESID 73 (A): CA 52.095 52.095 53.901 -1.806 RESID 73 (A): H 8.059 8.059 7.400 0.659 RESID 74 (R): N 115.761 115.761 117.924 -2.163 RESID 74 (R): HA 3.883 3.883 4.333 -0.450 RESID 74 (R): CA 55.731 55.731 57.369 -1.638 RESID 74 (R): H 7.353 7.353 7.793 -0.440 RESID 75 (K): N 117.213 117.213 117.609 -0.396 RESID 75 (K): HA 3.905 3.905 4.346 -0.441 RESID 75 (K): CA 53.947 53.947 56.397 -2.450 RESID 75 (K): H 7.621 7.621 8.113 -0.492 RESID 76 (M): N 117.986 117.986 117.101 0.885 RESID 76 (M): HA 4.212 4.212 4.272 -0.060 RESID 76 (M): CA 53.947 53.947 58.802 -4.855 RESID 76 (M): H 7.779 7.779 7.589 0.190 RESID 77 (K): N 119.979 119.979 114.789 5.190 RESID 77 (K): HA 4.212 4.212 4.269 -0.057 RESID 77 (K): CA 54.283 54.283 56.563 -2.280 RESID 77 (K): H 7.646 7.646 8.159 -0.513 RESID 78 (D): N 119.333 119.333 118.927 0.406 RESID 78 (D): HA 4.562 4.562 4.718 -0.156 RESID 78 (D): CA 52.061 52.061 54.539 -2.478 RESID 78 (D): H 8.007 8.007 8.300 -0.293 RESID 79 (T): N 112.721 112.721 109.463 3.258 RESID 79 (T): HA 4.625 4.625 4.521 0.104 RESID 79 (T): CA 59.030 59.030 61.924 -2.894 RESID 79 (T): H 7.590 7.590 7.622 -0.032 RESID 80 (D): N 122.829 122.829 122.008 0.821 RESID 80 (D): HA 4.180 4.180 4.780 -0.600 RESID 80 (D): CA 50.850 50.850 55.371 -4.521 RESID 80 (D): H 8.349 8.349 8.581 -0.232 RESID 81 (S): N 117.571 117.571 119.285 -1.714 RESID 81 (S): HA 3.861 3.861 4.742 -0.881 RESID 81 (S): CA 57.717 57.717 59.470 -1.753 RESID 81 (S): H 8.235 8.235 8.499 -0.264 RESID 82 (E): N 121.904 121.904 122.694 -0.790 RESID 82 (E): HA 3.883 3.883 3.990 -0.107 RESID 82 (E): CA 56.707 56.707 59.706 -2.999 RESID 82 (E): H 8.372 8.372 8.108 0.264 RESID 83 (E): N 119.340 119.340 118.612 0.728 RESID 83 (E): HA 3.883 3.883 4.107 -0.224 RESID 83 (E): CA 56.606 56.606 59.175 -2.568 RESID 83 (E): H 8.036 8.036 7.989 0.047 RESID 84 (E): N 118.279 118.279 119.640 -1.361 RESID 84 (E): HA 3.871 3.871 4.286 -0.415 RESID 84 (E): CA 56.606 56.606 58.311 -1.705 RESID 84 (E): H 8.153 8.153 8.307 -0.154 RESID 85 (I): N 120.905 120.905 119.914 0.991 RESID 85 (I): HA 3.584 3.584 3.779 -0.195 RESID 85 (I): CA 63.439 63.439 64.945 -1.506 RESID 85 (I): H 7.910 7.910 7.581 0.329 RESID 86 (R): N 121.722 121.722 117.770 3.952 RESID 86 (R): HA 3.927 3.927 4.241 -0.314 RESID 86 (R): CA 57.515 57.515 58.551 -1.036 RESID 86 (R): H 8.227 8.227 7.844 0.383 RESID 87 (E): N 118.369 118.369 121.139 -2.770 RESID 87 (E): HA 3.861 3.861 4.075 -0.214 RESID 87 (E): CA 56.606 56.606 59.522 -2.916 RESID 87 (E): H 8.156 8.156 7.769 0.387 RESID 88 (A): N 120.389 120.389 121.263 -0.874 RESID 88 (A): HA 3.949 3.949 4.481 -0.532 RESID 88 (A): CA 52.263 52.263 55.345 -3.082 RESID 88 (A): H 7.884 7.884 8.162 -0.279 RESID 89 (F): N 118.191 118.191 118.319 -0.128 RESID 89 (F): HA 3.115 3.115 4.852 -1.737 RESID 89 (F): CA 59.703 59.703 60.045 -0.342 RESID 89 (F): H 8.446 8.446 7.678 0.768 RESID 90 (R): N 116.070 116.070 118.178 -2.108 RESID 90 (R): HA 3.905 3.905 4.153 -0.248 RESID 90 (R): CA 56.168 56.168 58.655 -2.487 RESID 90 (R): H 7.762 7.762 8.154 -0.392 RESID 91 (V): N 118.202 118.202 118.180 0.022 RESID 91 (V): HA 3.243 3.243 3.835 -0.592 RESID 91 (V): CA 63.357 63.357 64.973 -1.616 RESID 91 (V): H 7.229 7.229 8.278 -1.049 RESID 92 (F): N 113.143 113.143 117.114 -3.971 RESID 92 (F): HA 3.967 3.967 4.246 -0.279 RESID 92 (F): CA 58.029 58.029 60.806 -2.777 RESID 92 (F): H 6.690 6.690 7.828 -1.138 RESID 93 (D): N 116.549 116.549 118.395 -1.846 RESID 93 (D): HA 4.436 4.436 4.646 -0.210 RESID 93 (D): CA 49.525 49.525 54.477 -4.952 RESID 93 (D): H 7.860 7.860 7.736 0.124 RESID 94 (K): N 125.339 125.339 123.361 1.978 RESID 94 (K): HA 3.776 3.776 4.175 -0.399 RESID 94 (K): CA 55.976 55.976 58.265 -2.289 RESID 94 (K): H 7.595 7.595 8.420 -0.825 RESID 95 (D): N 114.015 114.015 118.660 -4.645 RESID 95 (D): HA 4.415 4.415 4.596 -0.181 RESID 95 (D): CA 50.307 50.307 53.746 -3.439 RESID 95 (D): H 8.091 8.091 8.216 -0.125 RESID 96 (G): N 109.044 109.044 108.064 0.980 RESID 96 (G): CA 44.344 44.344 45.640 -1.296 RESID 96 (G): H 7.659 7.659 8.365 -0.706 RESID 97 (N): N 119.575 119.575 117.369 2.206 RESID 97 (N): HA 4.500 4.500 4.541 -0.041 RESID 97 (N): CA 49.916 49.916 52.887 -2.971 RESID 97 (N): H 8.243 8.243 8.132 0.111 RESID 98 (G): N 112.392 112.392 105.867 6.525 RESID 98 (G): CA 42.292 42.292 45.317 -3.025 RESID 98 (G): H 10.445 10.445 7.571 2.874 RESID 99 (Y): N 116.256 116.256 116.114 0.142 RESID 99 (Y): HA 4.841 4.841 6.007 -1.166 RESID 99 (Y): CA 53.582 53.582 54.452 -0.870 RESID 99 (Y): H 7.568 7.568 6.885 0.683 RESID 100 (I): N 127.103 127.103 124.267 2.836 RESID 100 (I): HA 4.457 4.457 4.399 0.058 RESID 100 (I): CA 58.616 58.616 60.610 -1.994 RESID 100 (I): H 9.957 9.957 8.357 1.600 RESID 101 (S): N 123.768 123.768 123.159 0.609 RESID 101 (S): HA 4.711 4.711 4.448 0.263 RESID 101 (S): CA 52.897 52.897 58.243 -5.346 RESID 101 (S): H 8.845 8.845 8.806 0.039 RESID 102 (A): N 122.940 122.940 128.156 -5.216 RESID 102 (A): HA 3.733 3.733 4.214 -0.481 RESID 102 (A): CA 53.093 53.093 53.756 -0.663 RESID 102 (A): H 9.185 9.185 9.063 0.122 RESID 103 (A): N 118.443 118.443 119.855 -1.412 RESID 103 (A): HA 3.861 3.861 4.226 -0.365 RESID 103 (A): CA 52.409 52.409 54.576 -2.167 RESID 103 (A): H 8.132 8.132 7.427 0.705 RESID 104 (E): N 120.268 120.268 117.007 3.261 RESID 104 (E): HA 3.839 3.839 4.282 -0.443 RESID 104 (E): CA 56.563 56.563 57.976 -1.413 RESID 104 (E): H 7.782 7.782 7.796 -0.014 RESID 105 (L): N 121.501 121.501 120.706 0.795 RESID 105 (L): HA 3.962 3.962 3.953 0.009 RESID 105 (L): CA 55.732 55.732 58.767 -3.035 RESID 105 (L): H 8.231 8.231 7.473 0.758 RESID 106 (R): N 118.625 118.625 117.125 1.500 RESID 106 (R): HA 3.861 3.861 4.112 -0.251 RESID 106 (R): CA 57.345 57.345 59.032 -1.687 RESID 106 (R): H 8.774 8.774 8.006 0.768 RESID 107 (H): N 119.052 119.052 119.589 -0.537 RESID 107 (H): HA 3.876 3.876 4.460 -0.584 RESID 107 (H): CA 56.807 56.807 59.002 -2.195 RESID 107 (H): H 7.946 7.946 8.017 -0.071 RESID 108 (V): N 119.160 119.160 119.592 -0.432 RESID 108 (V): HA 3.442 3.442 3.805 -0.363 RESID 108 (V): CA 64.285 64.285 65.476 -1.191 RESID 108 (V): H 7.713 7.713 8.027 -0.314 RESID 109 (M): N 115.318 115.318 115.508 -0.190 RESID 109 (M): HA 4.139 4.139 4.461 -0.322 RESID 109 (M): CA 54.461 54.461 55.526 -1.065 RESID 109 (M): H 8.130 8.130 7.499 0.631 RESID 110 (T): N 116.846 116.846 116.293 0.553 RESID 110 (T): HA 3.879 3.879 3.950 -0.071 RESID 110 (T): CA 63.845 63.845 65.716 -1.871 RESID 110 (T): H 8.515 8.515 7.873 0.641 RESID 111 (N): N 123.887 123.887 118.286 5.601 RESID 111 (N): HA 4.202 4.202 4.503 -0.301 RESID 111 (N): CA 53.093 53.093 55.223 -2.130 RESID 111 (N): H 7.877 7.877 7.920 -0.043 RESID 112 (L): N 118.372 118.372 117.660 0.712 RESID 112 (L): HA 4.124 4.124 4.341 -0.217 RESID 112 (L): CA 52.653 52.653 54.867 -2.214 RESID 112 (L): H 7.672 7.672 7.210 0.462 RESID 113 (G): N 106.860 106.860 105.807 1.053 RESID 113 (G): CA 42.536 42.536 44.476 -1.940 RESID 113 (G): H 7.704 7.704 7.339 0.365 RESID 114 (E): N 120.133 120.133 119.245 0.888 RESID 114 (E): HA 4.168 4.168 4.891 -0.723 RESID 114 (E): CA 52.067 52.067 54.770 -2.703 RESID 114 (E): H 7.871 7.871 7.704 0.167 RESID 115 (K): N 124.987 124.987 121.890 3.097 RESID 115 (K): HA 4.223 4.223 4.105 0.118 RESID 115 (K): CA 52.848 52.848 57.235 -4.387 RESID 115 (K): H 8.494 8.494 8.460 0.034 RESID 116 (L): N 124.868 124.868 119.304 5.564 RESID 116 (L): HA 4.244 4.244 4.148 0.096 RESID 116 (L): CA 51.089 51.089 55.599 -4.510 RESID 116 (L): H 7.978 7.978 8.268 -0.290 RESID 117 (T): N 114.337 114.337 106.500 7.837 RESID 117 (T): HA 4.611 4.611 4.636 -0.025 RESID 117 (T): CA 57.834 57.834 59.228 -1.394 RESID 117 (T): H 9.129 9.129 7.792 1.337 RESID 118 (D): N 120.881 120.881 118.719 2.162 RESID 118 (D): HA 4.031 4.031 4.357 -0.326 RESID 118 (D): CA 55.243 55.243 57.108 -1.865 RESID 118 (D): H 8.767 8.767 9.088 -0.321 RESID 119 (E): N 119.298 119.298 119.170 0.128 RESID 119 (E): HA 3.927 3.927 4.203 -0.276 RESID 119 (E): CA 57.149 57.149 58.349 -1.200 RESID 119 (E): H 8.521 8.521 7.436 1.085 RESID 120 (E): N 120.118 120.118 118.491 1.627 RESID 120 (E): HA 3.847 3.847 4.337 -0.490 RESID 120 (E): CA 56.319 56.319 57.369 -1.050 RESID 120 (E): H 7.577 7.577 8.040 -0.463 RESID 121 (V): N 122.079 122.079 120.151 1.928 RESID 121 (V): HA 3.423 3.423 3.791 -0.368 RESID 121 (V): CA 64.090 64.090 66.181 -2.091 RESID 121 (V): H 7.852 7.852 7.344 0.508 RESID 122 (D): N 120.225 120.225 118.123 2.102 RESID 122 (D): HA 4.170 4.170 4.339 -0.169 RESID 122 (D): CA 54.901 54.901 56.732 -1.831 RESID 122 (D): H 7.882 7.882 8.662 -0.780 RESID 123 (E): N 119.175 119.175 118.756 0.419 RESID 123 (E): HA 3.796 3.796 4.159 -0.363 RESID 123 (E): CA 56.612 56.612 58.169 -1.557 RESID 123 (E): H 7.814 7.814 7.593 0.221 RESID 124 (M): N 119.067 119.067 116.783 2.284 RESID 124 (M): HA 3.818 3.818 4.332 -0.514 RESID 124 (M): CA 56.905 56.905 58.222 -1.317 RESID 124 (M): H 7.431 7.431 8.001 -0.570 RESID 125 (I): N 118.171 118.171 119.173 -1.002 RESID 125 (I): HA 3.380 3.380 3.845 -0.465 RESID 125 (I): CA 60.131 60.131 63.198 -3.067 RESID 125 (I): H 7.710 7.710 7.152 0.558 RESID 126 (R): N 117.910 117.910 119.307 -1.397 RESID 126 (R): HA 3.883 3.883 4.036 -0.153 RESID 126 (R): CA 56.673 56.673 58.740 -2.067 RESID 126 (R): H 7.951 7.951 7.497 0.454 RESID 127 (E): N 117.507 117.507 119.264 -1.757 RESID 127 (E): HA 3.861 3.861 4.171 -0.310 RESID 127 (E): CA 56.319 56.319 58.736 -2.417 RESID 127 (E): H 7.600 7.600 8.428 -0.828 RESID 128 (A): N 116.595 116.595 120.989 -4.394 RESID 128 (A): HA 4.500 4.500 4.497 0.003 RESID 128 (A): CA 48.205 48.205 50.499 -2.294 RESID 128 (A): H 7.171 7.171 7.672 -0.501 RESID 129 (D): N 118.048 118.048 120.654 -2.606 RESID 129 (D): HA 4.351 4.351 4.482 -0.131 RESID 129 (D): CA 51.822 51.822 55.198 -3.376 RESID 129 (D): H 7.830 7.830 8.276 -0.446 RESID 130 (I): N 128.000 128.000 121.381 6.619 RESID 130 (I): HA 3.797 3.797 4.231 -0.434 RESID 130 (I): CA 60.522 60.522 61.568 -1.046 RESID 130 (I): H 8.140 8.140 7.942 0.198 RESID 131 (D): N 116.678 116.678 120.077 -3.399 RESID 131 (D): HA 4.343 4.343 4.571 -0.228 RESID 131 (D): CA 51.187 51.187 54.613 -3.426 RESID 131 (D): H 8.188 8.188 7.738 0.450 RESID 132 (G): N 108.469 108.469 107.748 0.721 RESID 132 (G): CA 44.638 44.638 46.140 -1.502 RESID 132 (G): H 7.551 7.551 8.196 -0.645 RESID 133 (D): N 120.377 120.377 120.516 -0.139 RESID 133 (D): HA 4.329 4.329 4.745 -0.416 RESID 133 (D): CA 50.942 50.942 52.563 -1.621 RESID 133 (D): H 8.211 8.211 7.964 0.247 RESID 134 (G): N 112.182 112.182 107.055 5.127 RESID 134 (G): CA 43.122 43.122 45.488 -2.366 RESID 134 (G): H 9.933 9.933 8.133 1.800 RESID 135 (Q): N 115.288 115.288 115.111 0.177 RESID 135 (Q): HA 4.844 4.844 4.906 -0.062 RESID 135 (Q): CA 50.454 50.454 53.266 -2.812 RESID 135 (Q): H 7.840 7.840 7.500 0.340 RESID 136 (V): N 125.238 125.238 114.101 11.137 RESID 136 (V): HA 5.139 5.139 4.542 0.597 RESID 136 (V): CA 58.713 58.713 60.350 -1.637 RESID 136 (V): H 8.977 8.977 7.891 1.086 RESID 137 (N): N 129.014 129.014 122.494 6.520 RESID 137 (N): HA 5.156 5.156 5.657 -0.501 RESID 137 (N): CA 48.352 48.352 51.680 -3.328 RESID 137 (N): H 9.391 9.391 8.646 0.745 RESID 138 (Y): N 118.562 118.562 121.237 -2.675 RESID 138 (Y): HA 4.277 4.277 4.297 -0.020 RESID 138 (Y): CA 59.669 59.669 61.660 -1.991 RESID 138 (Y): H 8.153 8.153 9.094 -0.941 RESID 139 (E): N 118.555 118.555 118.752 -0.197 RESID 139 (E): HA 3.511 3.511 4.069 -0.558 RESID 139 (E): CA 57.540 57.540 59.927 -2.387 RESID 139 (E): H 7.985 7.985 8.644 -0.659 RESID 140 (E): N 119.774 119.774 118.891 0.883 RESID 140 (E): HA 3.774 3.774 4.063 -0.289 RESID 140 (E): CA 56.025 56.025 59.538 -3.513 RESID 140 (E): H 8.665 8.665 8.495 0.170 RESID 141 (F): N 124.147 124.147 117.659 6.488 RESID 141 (F): HA 3.627 3.627 4.123 -0.496 RESID 141 (F): CA 59.447 59.447 61.709 -2.263 RESID 141 (F): H 8.520 8.520 7.672 0.848 RESID 142 (V): N 119.144 119.144 118.440 0.704 RESID 142 (V): HA 2.947 2.947 3.610 -0.663 RESID 142 (V): CA 64.432 64.432 65.330 -0.898 RESID 142 (V): H 8.642 8.642 7.715 0.927 RESID 143 (Q): N 120.173 120.173 117.952 2.221 RESID 143 (Q): HA 3.726 3.726 4.147 -0.421 RESID 143 (Q): CA 56.514 56.514 58.432 -1.918 RESID 143 (Q): H 7.795 7.795 7.619 0.176 RESID 144 (M): N 118.573 118.573 117.028 1.545 RESID 144 (M): HA 3.832 3.832 4.408 -0.576 RESID 144 (M): CA 55.683 55.683 58.377 -2.694 RESID 144 (M): H 7.401 7.401 8.113 -0.712 RESID 145 (M): N 114.177 114.177 116.468 -2.291 RESID 145 (M): HA 3.905 3.905 4.644 -0.739 RESID 145 (M): CA 53.630 53.630 57.692 -4.062 RESID 145 (M): H 7.531 7.531 7.837 -0.306 RESID 146 (T): N 109.158 109.158 117.236 -8.078 RESID 146 (T): HA 4.587 4.587 4.129 0.458 RESID 146 (T): CA 59.251 59.251 65.327 -6.076 RESID 146 (T): H 7.587 7.587 7.631 -0.044 RESID 147 (A): N 126.868 126.868 121.634 5.234 RESID 147 (A): HA 4.095 4.095 4.471 -0.376 RESID 147 (A): CA 50.307 50.307 51.772 -1.465 RESID 147 (A): H 7.381 7.381 7.722 -0.341 N HA C CA CB H RESID 3 (Q): -0.757 -0.229 ----- -2.514 ----- -0.230 RESID 4 (L): -1.073 -0.216 ----- -2.781 ----- -0.164 RESID 5 (T): -2.658 -0.252 ----- -2.024 ----- 0.465 RESID 6 (E): 1.210 -0.194 ----- -2.705 ----- -0.017 RESID 7 (E): 0.674 -0.291 ----- -1.726 ----- 0.492 RESID 8 (Q): 1.897 -0.749 ----- -1.998 ----- -0.129 RESID 9 (I): -0.539 -0.248 ----- -0.428 ----- 0.013 RESID 10 (A): -0.277 -0.249 ----- -2.558 ----- -0.023 RESID 11 (E): 1.209 -0.268 ----- -1.759 ----- -0.454 RESID 12 (F): -0.505 0.206 ----- -3.619 ----- 0.848 RESID 13 (K): 5.296 -0.740 ----- -1.459 ----- 0.403 RESID 14 (E): -0.300 -0.165 ----- -3.033 ----- -0.170 RESID 15 (A): 1.933 -0.310 ----- -1.636 ----- -0.439 RESID 16 (F): 0.307 -0.670 ----- 0.777 ----- 1.392 RESID 17 (S): -4.566 -0.250 ----- -3.124 ----- -0.838 RESID 18 (L): -0.017 -0.279 ----- -2.550 ----- 0.054 RESID 19 (F): 3.695 -0.513 ----- 1.211 ----- -0.262 RESID 20 (D): -5.929 -0.260 ----- -4.077 ----- 0.646 RESID 21 (K): 2.275 -0.284 ----- -1.939 ----- -0.997 RESID 22 (D): -5.408 -0.259 ----- -3.594 ----- -0.196 RESID 23 (G): 0.275 ----- ----- -1.198 ----- -0.572 RESID 24 (D): 0.675 -0.173 ----- -3.862 ----- -0.184 RESID 25 (G): 5.000 ----- ----- -2.728 ----- 1.775 RESID 26 (T): -1.326 -0.577 ----- -3.505 ----- 0.562 RESID 27 (I): 5.411 -0.170 ----- -1.226 ----- 1.264 RESID 28 (T): 2.730 0.040 ----- -3.902 ----- -0.541 RESID 29 (T): -2.970 -0.371 ----- -1.272 ----- 0.258 RESID 30 (K): 2.282 -0.155 ----- -2.044 ----- -0.427 RESID 31 (E): 2.072 -0.293 ----- -1.789 ----- -0.289 RESID 32 (L): 0.062 0.176 ----- -1.906 ----- 1.049 RESID 33 (G): -0.321 ----- ----- -1.365 ----- 0.570 RESID 34 (T): 0.408 -0.428 ----- -0.885 ----- 0.374 RESID 35 (V): -0.088 ----- ----- ----- ----- 0.132 RESID 36 (M): 0.306 -0.373 ----- -1.517 ----- -0.362 RESID 37 (R): -2.522 0.434 ----- -2.836 ----- 0.312 RESID 38 (S): 3.268 -0.082 ----- -1.920 ----- 0.312 RESID 39 (L): 1.967 -0.058 ----- -4.569 ----- -0.362 RESID 40 (G): -0.591 ----- ----- -1.984 ----- -0.721 RESID 41 (Q): -0.390 -0.070 ----- -4.023 ----- -0.068 RESID 42 (N): -6.232 0.061 ----- -4.612 ----- -0.215 RESID 44 (T): -0.769 -0.046 ----- -3.169 ----- 0.729 RESID 45 (E): -1.252 -0.120 ----- -3.229 ----- -0.120 RESID 46 (A): -0.831 -0.385 ----- -2.018 ----- 0.029 RESID 47 (E): 0.256 -0.224 ----- -2.659 ----- -1.032 RESID 48 (L): 5.521 -0.442 ----- -2.309 ----- 0.557 RESID 49 (Q): 2.350 -0.219 ----- -1.901 ----- 0.482 RESID 50 (D): -0.478 -0.387 ----- -1.085 ----- 0.187 RESID 51 (M): 1.415 -0.437 ----- -0.080 ----- 0.302 RESID 52 (I): 1.166 -0.625 ----- 0.738 ----- -0.534 RESID 53 (N): -1.916 -0.329 ----- -2.614 ----- 0.281 RESID 54 (E): -0.381 -0.272 ----- -2.277 ----- -0.809 RESID 55 (V): -7.433 -0.357 ----- -4.039 ----- -0.351 RESID 56 (D): 0.523 0.206 ----- -4.065 ----- -0.196 RESID 57 (A): 6.720 -0.027 ----- -2.508 ----- -0.206 RESID 58 (D): -4.229 -0.239 ----- -4.152 ----- -0.407 RESID 59 (G): 1.321 ----- ----- -1.693 ----- -1.337 RESID 60 (N): 1.160 -0.394 ----- -2.825 ----- -0.535 RESID 61 (G): 6.551 ----- ----- -1.907 ----- 2.088 RESID 62 (T): -5.546 -0.139 ----- -4.450 ----- -0.004 RESID 63 (I): -1.314 0.064 ----- -1.814 ----- 0.961 RESID 64 (D): 0.988 -0.404 ----- -4.731 ----- 0.289 RESID 65 (F): -1.692 -0.915 ----- -2.512 ----- -0.057 RESID 67 (E): 1.868 -0.511 ----- -1.863 ----- -0.704 RESID 68 (F): 4.916 -0.640 ----- -1.156 ----- 1.323 RESID 69 (L): 0.044 -0.060 ----- -1.368 ----- 1.131 RESID 70 (T): 3.105 -0.321 ----- -1.212 ----- -0.078 RESID 71 (M): 2.464 -0.663 ----- -0.498 ----- -0.624 RESID 72 (M): -0.375 -0.726 ----- -2.915 ----- 0.091 RESID 73 (A): -0.198 -0.360 ----- -1.806 ----- 0.659 RESID 74 (R): -2.163 -0.450 ----- -1.638 ----- -0.440 RESID 75 (K): -0.396 -0.441 ----- -2.450 ----- -0.492 RESID 76 (M): 0.885 -0.060 ----- -4.855 ----- 0.190 RESID 77 (K): 5.190 -0.057 ----- -2.280 ----- -0.513 RESID 78 (D): 0.406 -0.156 ----- -2.478 ----- -0.293 RESID 79 (T): 3.258 0.104 ----- -2.894 ----- -0.032 RESID 80 (D): 0.821 -0.600 ----- -4.521 ----- -0.232 RESID 81 (S): -1.714 -0.881 ----- -1.753 ----- -0.264 RESID 82 (E): -0.790 -0.107 ----- -2.999 ----- 0.264 RESID 83 (E): 0.728 -0.224 ----- -2.568 ----- 0.047 RESID 84 (E): -1.361 -0.415 ----- -1.705 ----- -0.154 RESID 85 (I): 0.991 -0.195 ----- -1.506 ----- 0.329 RESID 86 (R): 3.952 -0.314 ----- -1.036 ----- 0.383 RESID 87 (E): -2.770 -0.214 ----- -2.916 ----- 0.387 RESID 88 (A): -0.874 -0.532 ----- -3.082 ----- -0.279 RESID 89 (F): -0.128 -1.737 ----- -0.342 ----- 0.768 RESID 90 (R): -2.108 -0.248 ----- -2.487 ----- -0.392 RESID 91 (V): 0.022 -0.592 ----- -1.616 ----- -1.049 RESID 92 (F): -3.971 -0.279 ----- -2.777 ----- -1.138 RESID 93 (D): -1.846 -0.210 ----- -4.952 ----- 0.124 RESID 94 (K): 1.978 -0.399 ----- -2.289 ----- -0.825 RESID 95 (D): -4.645 -0.181 ----- -3.439 ----- -0.125 RESID 96 (G): 0.980 ----- ----- -1.296 ----- -0.706 RESID 97 (N): 2.206 -0.041 ----- -2.971 ----- 0.111 RESID 98 (G): 6.525 ----- ----- -3.025 ----- 2.874 RESID 99 (Y): 0.142 -1.166 ----- -0.870 ----- 0.683 RESID 100 (I): 2.836 0.058 ----- -1.994 ----- 1.600 RESID 101 (S): 0.609 0.263 ----- -5.346 ----- 0.039 RESID 102 (A): -5.216 -0.481 ----- -0.663 ----- 0.122 RESID 103 (A): -1.412 -0.365 ----- -2.167 ----- 0.705 RESID 104 (E): 3.261 -0.443 ----- -1.413 ----- -0.014 RESID 105 (L): 0.795 0.009 ----- -3.035 ----- 0.758 RESID 106 (R): 1.500 -0.251 ----- -1.687 ----- 0.768 RESID 107 (H): -0.537 -0.584 ----- -2.195 ----- -0.071 RESID 108 (V): -0.432 -0.363 ----- -1.191 ----- -0.314 RESID 109 (M): -0.190 -0.322 ----- -1.065 ----- 0.631 RESID 110 (T): 0.553 -0.071 ----- -1.871 ----- 0.641 RESID 111 (N): 5.601 -0.301 ----- -2.130 ----- -0.043 RESID 112 (L): 0.712 -0.217 ----- -2.214 ----- 0.462 RESID 113 (G): 1.053 ----- ----- -1.940 ----- 0.365 RESID 114 (E): 0.888 -0.723 ----- -2.703 ----- 0.167 RESID 115 (K): 3.097 0.118 ----- -4.387 ----- 0.034 RESID 116 (L): 5.564 0.096 ----- -4.510 ----- -0.290 RESID 117 (T): 7.837 -0.025 ----- -1.394 ----- 1.337 RESID 118 (D): 2.162 -0.326 ----- -1.865 ----- -0.321 RESID 119 (E): 0.128 -0.276 ----- -1.200 ----- 1.085 RESID 120 (E): 1.627 -0.490 ----- -1.050 ----- -0.463 RESID 121 (V): 1.928 -0.368 ----- -2.091 ----- 0.508 RESID 122 (D): 2.102 -0.169 ----- -1.831 ----- -0.780 RESID 123 (E): 0.419 -0.363 ----- -1.557 ----- 0.221 RESID 124 (M): 2.284 -0.514 ----- -1.317 ----- -0.570 RESID 125 (I): -1.002 -0.465 ----- -3.067 ----- 0.558 RESID 126 (R): -1.397 -0.153 ----- -2.067 ----- 0.454 RESID 127 (E): -1.757 -0.310 ----- -2.417 ----- -0.828 RESID 128 (A): -4.394 0.003 ----- -2.294 ----- -0.501 RESID 129 (D): -2.606 -0.131 ----- -3.376 ----- -0.446 RESID 130 (I): 6.619 -0.434 ----- -1.046 ----- 0.198 RESID 131 (D): -3.399 -0.228 ----- -3.426 ----- 0.450 RESID 132 (G): 0.721 ----- ----- -1.502 ----- -0.645 RESID 133 (D): -0.139 -0.416 ----- -1.621 ----- 0.247 RESID 134 (G): 5.127 ----- ----- -2.366 ----- 1.800 RESID 135 (Q): 0.177 -0.062 ----- -2.812 ----- 0.340 RESID 136 (V): 11.137 0.597 ----- -1.637 ----- 1.086 RESID 137 (N): 6.520 -0.501 ----- -3.328 ----- 0.745 RESID 138 (Y): -2.675 -0.020 ----- -1.991 ----- -0.941 RESID 139 (E): -0.197 -0.558 ----- -2.387 ----- -0.659 RESID 140 (E): 0.883 -0.289 ----- -3.513 ----- 0.170 RESID 141 (F): 6.488 -0.496 ----- -2.263 ----- 0.848 RESID 142 (V): 0.704 -0.663 ----- -0.898 ----- 0.927 RESID 143 (Q): 2.221 -0.421 ----- -1.918 ----- 0.176 RESID 144 (M): 1.545 -0.576 ----- -2.694 ----- -0.712 RESID 145 (M): -2.291 -0.739 ----- -4.062 ----- -0.306 RESID 146 (T): -8.078 0.458 ----- -6.076 ----- -0.044 RESID 147 (A): 5.234 -0.376 ----- -1.465 ----- -0.341 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 144 Average Difference: -0.570 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 154 Average Difference: 0.241 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.619 ppm Count: 143 Average Difference: 2.329 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 144 Average Difference: -0.095 +/- 0.673 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.052 -0.703 RESID 2 (D): HA 4.585 4.585 4.805 -0.220 RESID 2 (D): CA 51.960 51.960 53.915 -1.955 RESID 2 (D): H 8.502 8.502 8.299 0.203 RESID 3 (Q): N 119.648 119.648 120.674 -1.026 RESID 3 (Q): HA 4.212 4.212 4.618 -0.406 RESID 3 (Q): CA 52.735 52.735 55.027 -2.292 RESID 3 (Q): H 8.200 8.200 8.496 -0.296 RESID 4 (L): N 123.025 123.025 122.211 0.814 RESID 4 (L): HA 4.540 4.540 4.777 -0.237 RESID 4 (L): CA 51.658 51.658 54.458 -2.800 RESID 4 (L): H 8.181 8.181 8.263 -0.082 RESID 5 (T): N 112.894 112.894 118.459 -5.565 RESID 5 (T): HA 4.271 4.271 4.533 -0.262 RESID 5 (T): CA 57.687 57.687 60.131 -2.444 RESID 5 (T): H 8.615 8.615 8.156 0.459 RESID 6 (E): N 120.209 120.209 120.312 -0.103 RESID 6 (E): HA 3.797 3.797 3.938 -0.141 RESID 6 (E): CA 57.247 57.247 59.503 -2.256 RESID 6 (E): H 8.882 8.882 8.824 0.058 RESID 7 (E): N 119.415 119.415 119.145 0.270 RESID 7 (E): HA 3.861 3.861 4.158 -0.297 RESID 7 (E): CA 57.198 57.198 59.028 -1.830 RESID 7 (E): H 8.545 8.545 8.501 0.044 RESID 8 (Q): N 119.809 119.809 117.852 1.957 RESID 8 (Q): HA 3.861 3.861 4.616 -0.755 RESID 8 (Q): CA 55.976 55.976 57.957 -1.981 RESID 8 (Q): H 7.587 7.587 7.720 -0.133 RESID 9 (I): N 119.415 119.415 119.606 -0.191 RESID 9 (I): HA 3.712 3.712 3.973 -0.261 RESID 9 (I): CA 63.796 63.796 64.083 -0.287 RESID 9 (I): H 8.268 8.268 8.051 0.217 RESID 10 (A): N 121.044 121.044 122.851 -1.807 RESID 10 (A): HA 3.925 3.925 4.104 -0.178 RESID 10 (A): CA 52.702 52.702 55.387 -2.685 RESID 10 (A): H 7.840 7.840 7.824 0.016 RESID 11 (E): N 119.113 119.113 117.848 1.265 RESID 11 (E): HA 3.949 3.949 4.125 -0.176 RESID 11 (E): CA 56.563 56.563 58.609 -2.046 RESID 11 (E): H 7.635 7.635 7.982 -0.347 RESID 12 (F): N 119.662 119.662 119.085 0.577 RESID 12 (F): HA 4.777 4.777 4.517 0.260 RESID 12 (F): CA 56.954 56.954 60.978 -4.024 RESID 12 (F): H 8.446 8.446 7.530 0.916 RESID 13 (K): N 123.557 123.557 119.486 4.071 RESID 13 (K): HA 3.903 3.903 4.538 -0.635 RESID 13 (K): CA 57.296 57.296 59.044 -1.748 RESID 13 (K): H 9.107 9.107 8.741 0.366 RESID 14 (E): N 119.239 119.239 120.089 -0.850 RESID 14 (E): HA 3.949 3.949 3.997 -0.048 RESID 14 (E): CA 56.465 56.465 59.861 -3.396 RESID 14 (E): H 7.652 7.652 8.345 -0.693 RESID 15 (A): N 122.048 122.048 119.675 2.373 RESID 15 (A): HA 3.993 3.993 4.026 -0.033 RESID 15 (A): CA 52.751 52.751 54.291 -1.540 RESID 15 (A): H 7.781 7.781 7.693 0.088 RESID 16 (F): N 118.962 118.962 117.737 1.225 RESID 16 (F): HA 3.095 3.095 3.405 -0.310 RESID 16 (F): CA 59.544 59.544 59.750 -0.206 RESID 16 (F): H 8.767 8.767 7.666 1.101 RESID 17 (S): N 111.534 111.534 115.213 -3.679 RESID 17 (S): HA 3.883 3.883 4.347 -0.464 RESID 17 (S): CA 58.567 58.567 61.426 -2.859 RESID 17 (S): H 7.828 7.828 8.581 -0.753 RESID 18 (L): N 121.260 121.260 119.374 1.886 RESID 18 (L): HA 3.861 3.861 4.122 -0.261 RESID 18 (L): CA 54.608 54.608 56.601 -1.993 RESID 18 (L): H 7.240 7.240 7.061 0.179 RESID 19 (F): N 114.235 114.235 112.050 2.185 RESID 19 (F): HA 3.963 3.963 4.428 -0.465 RESID 19 (F): CA 57.247 57.247 56.246 1.001 RESID 19 (F): H 7.070 7.070 6.659 0.411 RESID 20 (D): N 115.761 115.761 122.323 -6.562 RESID 20 (D): HA 4.343 4.343 4.772 -0.429 RESID 20 (D): CA 49.476 49.476 53.811 -4.335 RESID 20 (D): H 7.667 7.667 7.491 0.176 RESID 21 (K): N 124.906 124.906 124.591 0.315 RESID 21 (K): HA 3.786 3.786 4.246 -0.460 RESID 21 (K): CA 56.025 56.025 57.897 -1.872 RESID 21 (K): H 7.548 7.548 8.688 -1.140 RESID 22 (D): N 113.609 113.609 117.545 -3.936 RESID 22 (D): HA 4.431 4.431 4.731 -0.300 RESID 22 (D): CA 49.965 49.965 53.839 -3.874 RESID 22 (D): H 7.952 7.952 7.908 0.044 RESID 23 (G): N 109.369 109.369 110.569 -1.200 RESID 23 (G): CA 44.442 44.442 45.976 -1.534 RESID 23 (G): H 7.602 7.602 8.351 -0.749 RESID 24 (D): N 120.643 120.643 120.802 -0.159 RESID 24 (D): HA 4.329 4.329 4.579 -0.250 RESID 24 (D): CA 51.040 51.040 55.133 -4.093 RESID 24 (D): H 8.266 8.266 8.461 -0.195 RESID 25 (G): N 113.205 113.205 107.941 5.264 RESID 25 (G): CA 42.683 42.683 45.588 -2.905 RESID 25 (G): H 10.543 10.543 8.367 2.176 RESID 26 (T): N 112.852 112.852 113.860 -1.008 RESID 26 (T): HA 5.140 5.140 5.880 -0.740 RESID 26 (T): CA 56.954 56.954 60.989 -4.035 RESID 26 (T): H 8.020 8.020 7.624 0.396 RESID 27 (I): N 127.005 127.005 121.670 5.335 RESID 27 (I): HA 4.670 4.670 4.636 0.034 RESID 27 (I): CA 57.931 57.931 58.627 -0.696 RESID 27 (I): H 9.689 9.689 8.301 1.388 RESID 28 (T): N 116.439 116.439 114.551 1.888 RESID 28 (T): HA 4.713 4.713 4.390 0.323 RESID 28 (T): CA 56.612 56.612 61.446 -4.834 RESID 28 (T): H 8.275 8.275 8.438 -0.163 RESID 29 (T): N 113.258 113.258 116.276 -3.018 RESID 29 (T): HA 3.612 3.612 3.882 -0.270 RESID 29 (T): CA 63.845 63.845 65.136 -1.291 RESID 29 (T): H 9.057 9.057 8.917 0.140 RESID 30 (K): N 121.230 121.230 118.974 2.256 RESID 30 (K): HA 4.003 4.003 4.117 -0.114 RESID 30 (K): CA 56.465 56.465 58.231 -1.766 RESID 30 (K): H 7.578 7.578 8.042 -0.464 RESID 31 (E): N 122.002 122.002 119.665 2.337 RESID 31 (E): HA 3.840 3.840 4.070 -0.230 RESID 31 (E): CA 57.149 57.149 59.085 -1.936 RESID 31 (E): H 7.712 7.712 7.738 -0.026 RESID 32 (L): N 119.182 119.182 119.233 -0.051 RESID 32 (L): HA 3.925 3.925 3.989 -0.064 RESID 32 (L): CA 55.529 55.529 57.631 -2.102 RESID 32 (L): H 8.520 8.520 7.296 1.224 RESID 33 (G): N 103.688 103.688 104.133 -0.445 RESID 33 (G): CA 45.664 45.664 47.159 -1.495 RESID 33 (G): H 8.384 8.384 7.977 0.407 RESID 34 (T): N 117.399 117.399 117.477 -0.078 RESID 34 (T): HA 3.816 3.816 4.202 -0.386 RESID 34 (T): CA 64.285 64.285 65.960 -1.675 RESID 34 (T): H 7.928 7.928 7.526 0.402 RESID 35 (V): N 120.256 120.256 116.296 3.960 RESID 35 (V): H 7.091 7.091 7.247 -0.156 RESID 36 (M): N 117.757 117.757 120.012 -2.255 RESID 36 (M): HA 3.861 3.861 4.323 -0.462 RESID 36 (M): CA 57.101 57.101 56.957 0.144 RESID 36 (M): H 8.321 8.321 8.540 -0.219 RESID 37 (R): N 117.647 117.647 119.423 -1.776 RESID 37 (R): HA 4.654 4.654 4.032 0.622 RESID 37 (R): CA 56.172 56.172 59.310 -3.138 RESID 37 (R): H 8.236 8.236 7.996 0.240 RESID 38 (S): N 118.974 118.974 112.606 6.368 RESID 38 (S): HA 4.074 4.074 4.293 -0.219 RESID 38 (S): CA 59.251 59.251 59.754 -0.503 RESID 38 (S): H 7.874 7.874 7.941 -0.067 RESID 39 (L): N 118.804 118.804 121.230 -2.426 RESID 39 (L): HA 4.074 4.074 4.072 0.002 RESID 39 (L): CA 51.333 51.333 56.012 -4.679 RESID 39 (L): H 7.258 7.258 7.452 -0.194 RESID 40 (G): N 104.887 104.887 105.397 -0.510 RESID 40 (G): CA 42.878 42.878 44.959 -2.082 RESID 40 (G): H 7.462 7.462 7.865 -0.403 RESID 41 (Q): N 118.032 118.032 121.764 -3.732 RESID 41 (Q): HA 4.390 4.390 4.400 -0.010 RESID 41 (Q): CA 51.187 51.187 54.822 -3.635 RESID 41 (Q): H 7.860 7.860 7.786 0.074 RESID 42 (N): N 115.627 115.627 121.755 -6.128 RESID 42 (N): HA 5.054 5.054 4.973 0.081 RESID 42 (N): CA 48.694 48.694 50.189 -1.495 RESID 42 (N): H 8.566 8.566 8.373 0.193 RESID 44 (T): N 113.553 113.553 113.881 -0.328 RESID 44 (T): HA 4.321 4.321 4.280 0.041 RESID 44 (T): CA 57.638 57.638 62.234 -4.596 RESID 44 (T): H 8.907 8.907 8.282 0.625 RESID 45 (E): N 120.447 120.447 122.320 -1.873 RESID 45 (E): HA 3.817 3.817 3.903 -0.086 RESID 45 (E): CA 57.101 57.101 59.763 -2.662 RESID 45 (E): H 8.654 8.654 8.795 -0.141 RESID 46 (A): N 120.615 120.615 121.154 -0.539 RESID 46 (A): HA 3.925 3.925 4.293 -0.368 RESID 46 (A): CA 52.311 52.311 54.002 -1.691 RESID 46 (A): H 8.137 8.137 8.113 0.024 RESID 47 (E): N 118.078 118.078 118.688 -0.610 RESID 47 (E): HA 3.876 3.876 4.124 -0.248 RESID 47 (E): CA 56.270 56.270 58.444 -2.174 RESID 47 (E): H 7.589 7.589 8.563 -0.974 RESID 48 (L): N 120.241 120.241 116.291 3.950 RESID 48 (L): HA 3.927 3.927 4.529 -0.602 RESID 48 (L): CA 55.048 55.048 56.805 -1.757 RESID 48 (L): H 7.868 7.868 7.609 0.259 RESID 49 (Q): N 117.939 117.939 120.093 -2.154 RESID 49 (Q): HA 3.901 3.901 4.054 -0.153 RESID 49 (Q): CA 55.732 55.732 58.083 -2.351 RESID 49 (Q): H 8.031 8.031 7.790 0.241 RESID 50 (D): N 119.284 119.284 119.419 -0.135 RESID 50 (D): HA 4.179 4.179 4.461 -0.282 RESID 50 (D): CA 54.706 54.706 56.491 -1.785 RESID 50 (D): H 8.010 8.010 7.921 0.089 RESID 51 (M): N 119.253 119.253 116.726 2.527 RESID 51 (M): HA 3.923 3.923 4.295 -0.372 RESID 51 (M): CA 56.563 56.563 57.679 -1.116 RESID 51 (M): H 7.609 7.609 7.378 0.231 RESID 52 (I): N 117.584 117.584 116.745 0.839 RESID 52 (I): HA 3.328 3.328 3.927 -0.599 RESID 52 (I): CA 61.890 61.890 63.001 -1.111 RESID 52 (I): H 7.514 7.514 7.631 -0.117 RESID 53 (N): N 117.126 117.126 118.967 -1.841 RESID 53 (N): HA 4.222 4.222 4.716 -0.494 RESID 53 (N): CA 53.093 53.093 55.659 -2.566 RESID 53 (N): H 8.418 8.418 7.939 0.479 RESID 54 (E): N 116.395 116.395 117.288 -0.893 RESID 54 (E): HA 3.861 3.861 4.230 -0.369 RESID 54 (E): CA 56.123 56.123 58.089 -1.966 RESID 54 (E): H 7.460 7.460 8.026 -0.566 RESID 55 (V): N 108.622 108.622 117.303 -8.681 RESID 55 (V): HA 3.905 3.905 4.221 -0.316 RESID 55 (V): CA 58.176 58.176 61.527 -3.351 RESID 55 (V): H 7.044 7.044 7.728 -0.684 RESID 56 (D): N 121.492 121.492 122.701 -1.209 RESID 56 (D): HA 4.463 4.463 4.593 -0.130 RESID 56 (D): CA 50.991 50.991 54.685 -3.694 RESID 56 (D): H 7.560 7.560 7.927 -0.367 RESID 57 (A): N 131.811 131.811 123.505 8.306 RESID 57 (A): HA 4.053 4.053 4.106 -0.053 RESID 57 (A): CA 51.480 51.480 54.450 -2.970 RESID 57 (A): H 8.359 8.359 8.266 0.093 RESID 58 (D): N 113.609 113.609 115.002 -1.393 RESID 58 (D): HA 4.453 4.453 4.626 -0.173 RESID 58 (D): CA 49.916 49.916 52.986 -3.070 RESID 58 (D): H 7.978 7.978 8.082 -0.104 RESID 59 (G): N 108.143 108.143 108.356 -0.213 RESID 59 (G): CA 44.491 44.491 46.203 -1.712 RESID 59 (G): H 7.424 7.424 8.328 -0.904 RESID 60 (N): N 118.109 118.109 118.542 -0.433 RESID 60 (N): HA 4.492 4.492 4.731 -0.239 RESID 60 (N): CA 49.769 49.769 53.049 -3.280 RESID 60 (N): H 7.916 7.916 8.220 -0.304 RESID 61 (G): N 113.247 113.247 108.138 5.109 RESID 61 (G): CA 42.878 42.878 45.861 -2.983 RESID 61 (G): H 10.485 10.485 8.064 2.421 RESID 62 (T): N 108.699 108.699 111.130 -2.431 RESID 62 (T): HA 4.606 4.606 5.000 -0.394 RESID 62 (T): CA 56.661 56.661 60.183 -3.522 RESID 62 (T): H 7.511 7.511 7.349 0.162 RESID 63 (I): N 122.717 122.717 123.318 -0.601 RESID 63 (I): HA 4.606 4.606 4.470 0.136 RESID 63 (I): CA 57.101 57.101 59.377 -2.276 RESID 63 (I): H 8.732 8.732 7.928 0.804 RESID 64 (D): N 127.818 127.818 127.891 -0.073 RESID 64 (D): HA 5.075 5.075 5.394 -0.319 RESID 64 (D): CA 49.378 49.378 54.297 -4.919 RESID 64 (D): H 8.707 8.707 8.539 0.168 RESID 65 (F): N 118.653 118.653 119.620 -0.967 RESID 65 (F): HA 3.861 3.861 4.934 -1.073 RESID 65 (F): CA 60.717 60.717 63.205 -2.488 RESID 65 (F): H 8.847 8.847 8.869 -0.022 RESID 67 (E): N 117.690 117.690 117.117 0.573 RESID 67 (E): HA 3.861 3.861 4.304 -0.443 RESID 67 (E): CA 56.337 56.337 58.972 -2.635 RESID 67 (E): H 7.948 7.948 8.619 -0.671 RESID 68 (F): N 123.348 123.348 117.735 5.613 RESID 68 (F): HA 3.840 3.840 4.584 -0.744 RESID 68 (F): CA 58.727 58.727 59.491 -0.764 RESID 68 (F): H 8.760 8.760 7.536 1.224 RESID 69 (L): N 118.822 118.822 118.290 0.532 RESID 69 (L): HA 3.801 3.801 4.024 -0.223 RESID 69 (L): CA 55.158 55.158 55.837 -0.679 RESID 69 (L): H 8.400 8.400 7.301 1.099 RESID 70 (T): N 116.379 116.379 115.074 1.305 RESID 70 (T): HA 3.641 3.641 3.958 -0.317 RESID 70 (T): CA 63.843 63.843 65.943 -2.100 RESID 70 (T): H 7.540 7.540 7.610 -0.070 RESID 71 (M): N 121.678 121.678 118.582 3.096 RESID 71 (M): HA 3.752 3.752 4.309 -0.557 RESID 71 (M): CA 56.303 56.303 57.442 -1.139 RESID 71 (M): H 7.721 7.721 8.303 -0.582 RESID 72 (M): N 116.476 116.476 116.407 0.069 RESID 72 (M): HA 3.774 3.774 4.523 -0.749 RESID 72 (M): CA 53.307 53.307 56.087 -2.780 RESID 72 (M): H 7.969 7.969 7.351 0.618 RESID 73 (A): N 121.540 121.540 121.759 -0.219 RESID 73 (A): HA 3.880 3.880 4.183 -0.303 RESID 73 (A): CA 52.095 52.095 53.684 -1.589 RESID 73 (A): H 8.059 8.059 7.830 0.229 RESID 74 (R): N 115.761 115.761 116.911 -1.150 RESID 74 (R): HA 3.883 3.883 4.309 -0.426 RESID 74 (R): CA 55.731 55.731 57.626 -1.895 RESID 74 (R): H 7.353 7.353 7.447 -0.095 RESID 75 (K): N 117.213 117.213 117.266 -0.053 RESID 75 (K): HA 3.905 3.905 4.357 -0.452 RESID 75 (K): CA 53.947 53.947 57.098 -3.151 RESID 75 (K): H 7.621 7.621 8.057 -0.436 RESID 76 (M): N 117.986 117.986 114.863 3.123 RESID 76 (M): HA 4.212 4.212 4.369 -0.157 RESID 76 (M): CA 53.947 53.947 58.072 -4.125 RESID 76 (M): H 7.779 7.779 7.484 0.295 RESID 77 (K): N 119.979 119.979 115.369 4.610 RESID 77 (K): HA 4.212 4.212 4.436 -0.224 RESID 77 (K): CA 54.283 54.283 56.596 -2.313 RESID 77 (K): H 7.646 7.646 8.317 -0.671 RESID 78 (D): N 119.333 119.333 120.399 -1.066 RESID 78 (D): HA 4.562 4.562 4.816 -0.254 RESID 78 (D): CA 52.061 52.061 54.810 -2.749 RESID 78 (D): H 8.007 8.007 8.325 -0.318 RESID 79 (T): N 112.721 112.721 110.080 2.641 RESID 79 (T): HA 4.625 4.625 4.548 0.077 RESID 79 (T): CA 59.030 59.030 61.618 -2.588 RESID 79 (T): H 7.590 7.590 7.743 -0.153 RESID 80 (D): N 122.829 122.829 121.291 1.538 RESID 80 (D): HA 4.180 4.180 4.948 -0.768 RESID 80 (D): CA 50.850 50.850 54.244 -3.394 RESID 80 (D): H 8.349 8.349 8.282 0.067 RESID 81 (S): N 117.571 117.571 117.396 0.175 RESID 81 (S): HA 3.861 3.861 4.365 -0.504 RESID 81 (S): CA 57.717 57.717 60.139 -2.422 RESID 81 (S): H 8.235 8.235 8.669 -0.434 RESID 82 (E): N 121.904 121.904 121.435 0.469 RESID 82 (E): HA 3.883 3.883 4.020 -0.137 RESID 82 (E): CA 56.707 56.707 59.821 -3.114 RESID 82 (E): H 8.372 8.372 8.809 -0.437 RESID 83 (E): N 119.340 119.340 117.025 2.315 RESID 83 (E): HA 3.883 3.883 4.139 -0.256 RESID 83 (E): CA 56.606 56.606 58.903 -2.297 RESID 83 (E): H 8.036 8.036 8.641 -0.605 RESID 84 (E): N 118.279 118.279 120.008 -1.729 RESID 84 (E): HA 3.871 3.871 4.479 -0.608 RESID 84 (E): CA 56.606 56.606 58.393 -1.787 RESID 84 (E): H 8.153 8.153 8.179 -0.026 RESID 85 (I): N 120.905 120.905 119.585 1.320 RESID 85 (I): HA 3.584 3.584 3.929 -0.345 RESID 85 (I): CA 63.439 63.439 64.561 -1.122 RESID 85 (I): H 7.910 7.910 8.030 -0.120 RESID 86 (R): N 121.722 121.722 118.284 3.438 RESID 86 (R): HA 3.927 3.927 4.285 -0.358 RESID 86 (R): CA 57.515 57.515 58.535 -1.020 RESID 86 (R): H 8.227 8.227 7.924 0.303 RESID 87 (E): N 118.369 118.369 119.522 -1.153 RESID 87 (E): HA 3.861 3.861 4.179 -0.318 RESID 87 (E): CA 56.606 56.606 59.203 -2.597 RESID 87 (E): H 8.156 8.156 8.079 0.077 RESID 88 (A): N 120.389 120.389 121.574 -1.185 RESID 88 (A): HA 3.949 3.949 4.311 -0.361 RESID 88 (A): CA 52.263 52.263 55.037 -2.774 RESID 88 (A): H 7.884 7.884 7.807 0.077 RESID 89 (F): N 118.191 118.191 118.247 -0.056 RESID 89 (F): HA 3.115 3.115 4.593 -1.478 RESID 89 (F): CA 59.703 59.703 60.985 -1.282 RESID 89 (F): H 8.446 8.446 7.786 0.660 RESID 90 (R): N 116.070 116.070 117.456 -1.386 RESID 90 (R): HA 3.905 3.905 4.213 -0.308 RESID 90 (R): CA 56.168 56.168 58.360 -2.192 RESID 90 (R): H 7.762 7.762 7.513 0.249 RESID 91 (V): N 118.202 118.202 118.304 -0.102 RESID 91 (V): HA 3.243 3.243 3.883 -0.640 RESID 91 (V): CA 63.357 63.357 64.162 -0.805 RESID 91 (V): H 7.229 7.229 7.864 -0.635 RESID 92 (F): N 113.143 113.143 115.727 -2.584 RESID 92 (F): HA 3.967 3.967 4.257 -0.290 RESID 92 (F): CA 58.029 58.029 60.547 -2.518 RESID 92 (F): H 6.690 6.690 7.705 -1.015 RESID 93 (D): N 116.549 116.549 118.279 -1.730 RESID 93 (D): HA 4.436 4.436 4.675 -0.239 RESID 93 (D): CA 49.525 49.525 54.232 -4.707 RESID 93 (D): H 7.860 7.860 7.647 0.213 RESID 94 (K): N 125.339 125.339 123.460 1.879 RESID 94 (K): HA 3.776 3.776 4.177 -0.401 RESID 94 (K): CA 55.976 55.976 58.422 -2.446 RESID 94 (K): H 7.595 7.595 8.513 -0.918 RESID 95 (D): N 114.015 114.015 118.050 -4.035 RESID 95 (D): HA 4.415 4.415 4.622 -0.207 RESID 95 (D): CA 50.307 50.307 53.632 -3.325 RESID 95 (D): H 8.091 8.091 8.196 -0.105 RESID 96 (G): N 109.044 109.044 107.697 1.347 RESID 96 (G): CA 44.344 44.344 45.690 -1.346 RESID 96 (G): H 7.659 7.659 8.354 -0.695 RESID 97 (N): N 119.575 119.575 118.071 1.504 RESID 97 (N): HA 4.500 4.500 4.550 -0.050 RESID 97 (N): CA 49.916 49.916 52.903 -2.987 RESID 97 (N): H 8.243 8.243 8.186 0.057 RESID 98 (G): N 112.392 112.392 105.623 6.769 RESID 98 (G): CA 42.292 42.292 45.045 -2.753 RESID 98 (G): H 10.445 10.445 7.627 2.818 RESID 99 (Y): N 116.256 116.256 116.965 -0.709 RESID 99 (Y): HA 4.841 4.841 5.633 -0.792 RESID 99 (Y): CA 53.582 53.582 54.544 -0.962 RESID 99 (Y): H 7.568 7.568 6.886 0.682 RESID 100 (I): N 127.103 127.103 124.806 2.297 RESID 100 (I): HA 4.457 4.457 4.379 0.078 RESID 100 (I): CA 58.616 58.616 60.954 -2.338 RESID 100 (I): H 9.957 9.957 8.434 1.523 RESID 101 (S): N 123.768 123.768 123.338 0.430 RESID 101 (S): HA 4.711 4.711 4.789 -0.078 RESID 101 (S): CA 52.897 52.897 56.943 -4.046 RESID 101 (S): H 8.845 8.845 8.413 0.432 RESID 102 (A): N 122.940 122.940 124.034 -1.094 RESID 102 (A): HA 3.733 3.733 4.272 -0.539 RESID 102 (A): CA 53.093 53.093 54.214 -1.121 RESID 102 (A): H 9.185 9.185 8.507 0.678 RESID 103 (A): N 118.443 118.443 120.187 -1.744 RESID 103 (A): HA 3.861 3.861 4.194 -0.333 RESID 103 (A): CA 52.409 52.409 54.713 -2.304 RESID 103 (A): H 8.132 8.132 8.350 -0.218 RESID 104 (E): N 120.268 120.268 116.701 3.567 RESID 104 (E): HA 3.839 3.839 4.203 -0.364 RESID 104 (E): CA 56.563 56.563 58.026 -1.463 RESID 104 (E): H 7.782 7.782 8.032 -0.250 RESID 105 (L): N 121.501 121.501 121.272 0.229 RESID 105 (L): HA 3.962 3.962 3.991 -0.029 RESID 105 (L): CA 55.732 55.732 58.656 -2.924 RESID 105 (L): H 8.231 8.231 7.464 0.767 RESID 106 (R): N 118.625 118.625 115.847 2.778 RESID 106 (R): HA 3.861 3.861 4.093 -0.232 RESID 106 (R): CA 57.345 57.345 57.166 0.179 RESID 106 (R): H 8.774 8.774 7.732 1.042 RESID 107 (H): N 119.052 119.052 118.323 0.729 RESID 107 (H): HA 3.876 3.876 4.358 -0.482 RESID 107 (H): CA 56.807 56.807 59.176 -2.369 RESID 107 (H): H 7.946 7.946 7.648 0.298 RESID 108 (V): N 119.160 119.160 119.937 -0.777 RESID 108 (V): HA 3.442 3.442 3.792 -0.350 RESID 108 (V): CA 64.285 64.285 65.828 -1.542 RESID 108 (V): H 7.713 7.713 8.119 -0.406 RESID 109 (M): N 115.318 115.318 115.013 0.305 RESID 109 (M): HA 4.139 4.139 4.497 -0.358 RESID 109 (M): CA 54.461 54.461 56.322 -1.861 RESID 109 (M): H 8.130 8.130 7.501 0.629 RESID 110 (T): N 116.846 116.846 116.667 0.179 RESID 110 (T): HA 3.879 3.879 4.061 -0.182 RESID 110 (T): CA 63.845 63.845 66.348 -2.503 RESID 110 (T): H 8.515 8.515 7.907 0.608 RESID 111 (N): N 123.887 123.887 119.727 4.160 RESID 111 (N): HA 4.202 4.202 4.463 -0.261 RESID 111 (N): CA 53.093 53.093 55.475 -2.382 RESID 111 (N): H 7.877 7.877 7.807 0.070 RESID 112 (L): N 118.372 118.372 116.127 2.245 RESID 112 (L): HA 4.124 4.124 4.497 -0.373 RESID 112 (L): CA 52.653 52.653 55.014 -2.361 RESID 112 (L): H 7.672 7.672 7.179 0.493 RESID 113 (G): N 106.860 106.860 105.233 1.627 RESID 113 (G): CA 42.536 42.536 44.321 -1.785 RESID 113 (G): H 7.704 7.704 7.552 0.152 RESID 114 (E): N 120.133 120.133 119.647 0.486 RESID 114 (E): HA 4.168 4.168 4.514 -0.346 RESID 114 (E): CA 52.067 52.067 55.228 -3.161 RESID 114 (E): H 7.871 7.871 7.897 -0.026 RESID 115 (K): N 124.987 124.987 120.683 4.304 RESID 115 (K): HA 4.223 4.223 4.236 -0.013 RESID 115 (K): CA 52.848 52.848 56.153 -3.305 RESID 115 (K): H 8.494 8.494 8.205 0.289 RESID 116 (L): N 124.868 124.868 121.916 2.952 RESID 116 (L): HA 4.244 4.244 4.103 0.141 RESID 116 (L): CA 51.089 51.089 55.836 -4.747 RESID 116 (L): H 7.978 7.978 8.216 -0.238 RESID 117 (T): N 114.337 114.337 108.578 5.759 RESID 117 (T): HA 4.611 4.611 4.405 0.206 RESID 117 (T): CA 57.834 57.834 59.533 -1.699 RESID 117 (T): H 9.129 9.129 7.781 1.348 RESID 118 (D): N 120.881 120.881 119.209 1.672 RESID 118 (D): HA 4.031 4.031 4.390 -0.359 RESID 118 (D): CA 55.243 55.243 57.113 -1.870 RESID 118 (D): H 8.767 8.767 9.068 -0.301 RESID 119 (E): N 119.298 119.298 119.480 -0.182 RESID 119 (E): HA 3.927 3.927 4.272 -0.345 RESID 119 (E): CA 57.149 57.149 58.242 -1.093 RESID 119 (E): H 8.521 8.521 7.564 0.957 RESID 120 (E): N 120.118 120.118 117.244 2.874 RESID 120 (E): HA 3.847 3.847 4.374 -0.527 RESID 120 (E): CA 56.319 56.319 57.467 -1.148 RESID 120 (E): H 7.577 7.577 8.110 -0.533 RESID 121 (V): N 122.079 122.079 116.425 5.654 RESID 121 (V): HA 3.423 3.423 3.881 -0.458 RESID 121 (V): CA 64.090 64.090 64.986 -0.896 RESID 121 (V): H 7.852 7.852 7.283 0.569 RESID 122 (D): N 120.225 120.225 119.583 0.642 RESID 122 (D): HA 4.170 4.170 4.342 -0.172 RESID 122 (D): CA 54.901 54.901 57.558 -2.657 RESID 122 (D): H 7.882 7.882 8.621 -0.739 RESID 123 (E): N 119.175 119.175 117.860 1.315 RESID 123 (E): HA 3.796 3.796 4.120 -0.324 RESID 123 (E): CA 56.612 56.612 57.983 -1.371 RESID 123 (E): H 7.814 7.814 7.664 0.150 RESID 124 (M): N 119.067 119.067 115.941 3.126 RESID 124 (M): HA 3.818 3.818 4.293 -0.475 RESID 124 (M): CA 56.905 56.905 57.626 -0.721 RESID 124 (M): H 7.431 7.431 7.777 -0.346 RESID 125 (I): N 118.171 118.171 118.428 -0.257 RESID 125 (I): HA 3.380 3.380 3.879 -0.499 RESID 125 (I): CA 60.131 60.131 62.850 -2.719 RESID 125 (I): H 7.710 7.710 7.388 0.322 RESID 126 (R): N 117.910 117.910 118.851 -0.941 RESID 126 (R): HA 3.883 3.883 4.284 -0.401 RESID 126 (R): CA 56.673 56.673 58.349 -1.676 RESID 126 (R): H 7.951 7.951 7.375 0.576 RESID 127 (E): N 117.507 117.507 118.005 -0.498 RESID 127 (E): HA 3.861 3.861 4.078 -0.217 RESID 127 (E): CA 56.319 56.319 58.787 -2.468 RESID 127 (E): H 7.600 7.600 8.265 -0.665 RESID 128 (A): N 116.595 116.595 120.066 -3.471 RESID 128 (A): HA 4.500 4.500 4.480 0.020 RESID 128 (A): CA 48.205 48.205 51.236 -3.031 RESID 128 (A): H 7.171 7.171 7.599 -0.428 RESID 129 (D): N 118.048 118.048 119.192 -1.144 RESID 129 (D): HA 4.351 4.351 4.596 -0.245 RESID 129 (D): CA 51.822 51.822 54.392 -2.570 RESID 129 (D): H 7.830 7.830 7.949 -0.119 RESID 130 (I): N 128.000 128.000 120.989 7.011 RESID 130 (I): HA 3.797 3.797 4.093 -0.296 RESID 130 (I): CA 60.522 60.522 61.660 -1.138 RESID 130 (I): H 8.140 8.140 8.126 0.014 RESID 131 (D): N 116.678 116.678 120.714 -4.036 RESID 131 (D): HA 4.343 4.343 4.534 -0.191 RESID 131 (D): CA 51.187 51.187 55.173 -3.986 RESID 131 (D): H 8.188 8.188 7.775 0.413 RESID 132 (G): N 108.469 108.469 107.049 1.420 RESID 132 (G): CA 44.638 44.638 46.008 -1.370 RESID 132 (G): H 7.551 7.551 8.683 -1.132 RESID 133 (D): N 120.377 120.377 119.997 0.380 RESID 133 (D): HA 4.329 4.329 4.668 -0.339 RESID 133 (D): CA 50.942 50.942 53.622 -2.680 RESID 133 (D): H 8.211 8.211 7.982 0.229 RESID 134 (G): N 112.182 112.182 107.835 4.347 RESID 134 (G): CA 43.122 43.122 45.458 -2.336 RESID 134 (G): H 9.933 9.933 8.616 1.317 RESID 135 (Q): N 115.288 115.288 115.987 -0.699 RESID 135 (Q): HA 4.844 4.844 5.025 -0.181 RESID 135 (Q): CA 50.454 50.454 53.324 -2.870 RESID 135 (Q): H 7.840 7.840 7.414 0.426 RESID 136 (V): N 125.238 125.238 115.570 9.668 RESID 136 (V): HA 5.139 5.139 4.561 0.578 RESID 136 (V): CA 58.713 58.713 59.225 -0.512 RESID 136 (V): H 8.977 8.977 7.892 1.085 RESID 137 (N): N 129.014 129.014 123.137 5.877 RESID 137 (N): HA 5.156 5.156 5.607 -0.451 RESID 137 (N): CA 48.352 48.352 52.401 -4.049 RESID 137 (N): H 9.391 9.391 8.657 0.734 RESID 138 (Y): N 118.562 118.562 121.135 -2.573 RESID 138 (Y): HA 4.277 4.277 4.410 -0.133 RESID 138 (Y): CA 59.669 59.669 61.512 -1.843 RESID 138 (Y): H 8.153 8.153 9.162 -1.009 RESID 139 (E): N 118.555 118.555 117.690 0.865 RESID 139 (E): HA 3.511 3.511 4.123 -0.612 RESID 139 (E): CA 57.540 57.540 59.130 -1.589 RESID 139 (E): H 7.985 7.985 8.802 -0.817 RESID 140 (E): N 119.774 119.774 119.516 0.258 RESID 140 (E): HA 3.774 3.774 4.140 -0.366 RESID 140 (E): CA 56.025 56.025 59.252 -3.227 RESID 140 (E): H 8.665 8.665 7.993 0.672 RESID 141 (F): N 124.147 124.147 118.488 5.659 RESID 141 (F): HA 3.627 3.627 4.076 -0.449 RESID 141 (F): CA 59.447 59.447 61.595 -2.148 RESID 141 (F): H 8.520 8.520 7.849 0.671 RESID 142 (V): N 119.144 119.144 114.820 4.324 RESID 142 (V): HA 2.947 2.947 3.717 -0.770 RESID 142 (V): CA 64.432 64.432 65.090 -0.658 RESID 142 (V): H 8.642 8.642 7.643 0.999 RESID 143 (Q): N 120.173 120.173 118.185 1.988 RESID 143 (Q): HA 3.726 3.726 4.121 -0.395 RESID 143 (Q): CA 56.514 56.514 58.331 -1.817 RESID 143 (Q): H 7.795 7.795 7.465 0.330 RESID 144 (M): N 118.573 118.573 115.903 2.670 RESID 144 (M): HA 3.832 3.832 4.350 -0.518 RESID 144 (M): CA 55.683 55.683 56.551 -0.868 RESID 144 (M): H 7.401 7.401 8.059 -0.658 RESID 145 (M): N 114.177 114.177 116.221 -2.044 RESID 145 (M): HA 3.905 3.905 4.294 -0.389 RESID 145 (M): CA 53.630 53.630 58.151 -4.521 RESID 145 (M): H 7.531 7.531 8.077 -0.546 RESID 146 (T): N 109.158 109.158 112.658 -3.500 RESID 146 (T): HA 4.587 4.587 4.279 0.308 RESID 146 (T): CA 59.251 59.251 64.577 -5.326 RESID 146 (T): H 7.587 7.587 7.963 -0.376 RESID 147 (A): N 126.868 126.868 125.488 1.380 RESID 147 (A): HA 4.095 4.095 4.532 -0.437 RESID 147 (A): CA 50.307 50.307 50.682 -0.375 RESID 147 (A): H 7.381 7.381 7.633 -0.252 N HA C CA CB H RESID 3 (Q): -1.026 -0.406 ----- -2.292 ----- -0.296 RESID 4 (L): 0.814 -0.237 ----- -2.800 ----- -0.082 RESID 5 (T): -5.565 -0.262 ----- -2.444 ----- 0.459 RESID 6 (E): -0.103 -0.141 ----- -2.256 ----- 0.058 RESID 7 (E): 0.270 -0.297 ----- -1.830 ----- 0.044 RESID 8 (Q): 1.957 -0.755 ----- -1.981 ----- -0.133 RESID 9 (I): -0.191 -0.261 ----- -0.287 ----- 0.217 RESID 10 (A): -1.807 -0.178 ----- -2.685 ----- 0.016 RESID 11 (E): 1.265 -0.176 ----- -2.046 ----- -0.347 RESID 12 (F): 0.577 0.260 ----- -4.024 ----- 0.916 RESID 13 (K): 4.071 -0.635 ----- -1.748 ----- 0.366 RESID 14 (E): -0.850 -0.048 ----- -3.396 ----- -0.693 RESID 15 (A): 2.373 -0.033 ----- -1.540 ----- 0.088 RESID 16 (F): 1.225 -0.310 ----- -0.206 ----- 1.101 RESID 17 (S): -3.679 -0.464 ----- -2.859 ----- -0.753 RESID 18 (L): 1.886 -0.261 ----- -1.993 ----- 0.179 RESID 19 (F): 2.185 -0.465 ----- 1.001 ----- 0.411 RESID 20 (D): -6.562 -0.429 ----- -4.335 ----- 0.176 RESID 21 (K): 0.315 -0.460 ----- -1.872 ----- -1.140 RESID 22 (D): -3.936 -0.300 ----- -3.874 ----- 0.044 RESID 23 (G): -1.200 ----- ----- -1.534 ----- -0.749 RESID 24 (D): -0.159 -0.250 ----- -4.093 ----- -0.195 RESID 25 (G): 5.264 ----- ----- -2.905 ----- 2.176 RESID 26 (T): -1.008 -0.740 ----- -4.035 ----- 0.396 RESID 27 (I): 5.335 0.034 ----- -0.696 ----- 1.388 RESID 28 (T): 1.888 0.323 ----- -4.834 ----- -0.163 RESID 29 (T): -3.018 -0.270 ----- -1.291 ----- 0.140 RESID 30 (K): 2.256 -0.114 ----- -1.766 ----- -0.464 RESID 31 (E): 2.337 -0.230 ----- -1.936 ----- -0.026 RESID 32 (L): -0.051 -0.064 ----- -2.102 ----- 1.224 RESID 33 (G): -0.445 ----- ----- -1.495 ----- 0.407 RESID 34 (T): -0.078 -0.386 ----- -1.675 ----- 0.402 RESID 35 (V): 3.960 ----- ----- ----- ----- -0.156 RESID 36 (M): -2.255 -0.462 ----- 0.144 ----- -0.219 RESID 37 (R): -1.776 0.622 ----- -3.138 ----- 0.240 RESID 38 (S): 6.368 -0.219 ----- -0.503 ----- -0.067 RESID 39 (L): -2.426 0.002 ----- -4.679 ----- -0.194 RESID 40 (G): -0.510 ----- ----- -2.082 ----- -0.403 RESID 41 (Q): -3.732 -0.010 ----- -3.635 ----- 0.074 RESID 42 (N): -6.128 0.081 ----- -1.495 ----- 0.193 RESID 44 (T): -0.328 0.041 ----- -4.596 ----- 0.625 RESID 45 (E): -1.873 -0.086 ----- -2.662 ----- -0.141 RESID 46 (A): -0.539 -0.368 ----- -1.691 ----- 0.024 RESID 47 (E): -0.610 -0.248 ----- -2.174 ----- -0.974 RESID 48 (L): 3.950 -0.602 ----- -1.757 ----- 0.259 RESID 49 (Q): -2.154 -0.153 ----- -2.351 ----- 0.241 RESID 50 (D): -0.135 -0.282 ----- -1.785 ----- 0.089 RESID 51 (M): 2.527 -0.372 ----- -1.116 ----- 0.231 RESID 52 (I): 0.839 -0.599 ----- -1.111 ----- -0.117 RESID 53 (N): -1.841 -0.494 ----- -2.566 ----- 0.479 RESID 54 (E): -0.893 -0.369 ----- -1.966 ----- -0.566 RESID 55 (V): -8.681 -0.316 ----- -3.351 ----- -0.684 RESID 56 (D): -1.209 -0.130 ----- -3.694 ----- -0.367 RESID 57 (A): 8.306 -0.053 ----- -2.970 ----- 0.093 RESID 58 (D): -1.393 -0.173 ----- -3.070 ----- -0.104 RESID 59 (G): -0.213 ----- ----- -1.712 ----- -0.904 RESID 60 (N): -0.433 -0.239 ----- -3.280 ----- -0.304 RESID 61 (G): 5.109 ----- ----- -2.983 ----- 2.421 RESID 62 (T): -2.431 -0.394 ----- -3.522 ----- 0.162 RESID 63 (I): -0.601 0.136 ----- -2.276 ----- 0.804 RESID 64 (D): -0.073 -0.319 ----- -4.919 ----- 0.168 RESID 65 (F): -0.967 -1.073 ----- -2.488 ----- -0.022 RESID 67 (E): 0.573 -0.443 ----- -2.635 ----- -0.671 RESID 68 (F): 5.613 -0.744 ----- -0.764 ----- 1.224 RESID 69 (L): 0.532 -0.223 ----- -0.679 ----- 1.099 RESID 70 (T): 1.305 -0.317 ----- -2.100 ----- -0.070 RESID 71 (M): 3.096 -0.557 ----- -1.139 ----- -0.582 RESID 72 (M): 0.069 -0.749 ----- -2.780 ----- 0.618 RESID 73 (A): -0.219 -0.303 ----- -1.589 ----- 0.229 RESID 74 (R): -1.150 -0.426 ----- -1.895 ----- -0.095 RESID 75 (K): -0.053 -0.452 ----- -3.151 ----- -0.436 RESID 76 (M): 3.123 -0.157 ----- -4.125 ----- 0.295 RESID 77 (K): 4.610 -0.224 ----- -2.313 ----- -0.671 RESID 78 (D): -1.066 -0.254 ----- -2.749 ----- -0.318 RESID 79 (T): 2.641 0.077 ----- -2.588 ----- -0.153 RESID 80 (D): 1.538 -0.768 ----- -3.394 ----- 0.067 RESID 81 (S): 0.175 -0.504 ----- -2.422 ----- -0.434 RESID 82 (E): 0.469 -0.137 ----- -3.114 ----- -0.437 RESID 83 (E): 2.315 -0.256 ----- -2.297 ----- -0.605 RESID 84 (E): -1.729 -0.608 ----- -1.787 ----- -0.026 RESID 85 (I): 1.320 -0.345 ----- -1.122 ----- -0.120 RESID 86 (R): 3.438 -0.358 ----- -1.020 ----- 0.303 RESID 87 (E): -1.153 -0.318 ----- -2.597 ----- 0.077 RESID 88 (A): -1.185 -0.361 ----- -2.774 ----- 0.077 RESID 89 (F): -0.056 -1.478 ----- -1.282 ----- 0.660 RESID 90 (R): -1.386 -0.308 ----- -2.192 ----- 0.249 RESID 91 (V): -0.102 -0.640 ----- -0.805 ----- -0.635 RESID 92 (F): -2.584 -0.290 ----- -2.518 ----- -1.015 RESID 93 (D): -1.730 -0.239 ----- -4.707 ----- 0.213 RESID 94 (K): 1.879 -0.401 ----- -2.446 ----- -0.918 RESID 95 (D): -4.035 -0.207 ----- -3.325 ----- -0.105 RESID 96 (G): 1.347 ----- ----- -1.346 ----- -0.695 RESID 97 (N): 1.504 -0.050 ----- -2.987 ----- 0.057 RESID 98 (G): 6.769 ----- ----- -2.753 ----- 2.818 RESID 99 (Y): -0.709 -0.792 ----- -0.962 ----- 0.682 RESID 100 (I): 2.297 0.078 ----- -2.338 ----- 1.523 RESID 101 (S): 0.430 -0.078 ----- -4.046 ----- 0.432 RESID 102 (A): -1.094 -0.539 ----- -1.121 ----- 0.678 RESID 103 (A): -1.744 -0.333 ----- -2.304 ----- -0.218 RESID 104 (E): 3.567 -0.364 ----- -1.463 ----- -0.250 RESID 105 (L): 0.229 -0.029 ----- -2.924 ----- 0.767 RESID 106 (R): 2.778 -0.232 ----- 0.179 ----- 1.042 RESID 107 (H): 0.729 -0.482 ----- -2.369 ----- 0.298 RESID 108 (V): -0.777 -0.350 ----- -1.542 ----- -0.406 RESID 109 (M): 0.305 -0.358 ----- -1.861 ----- 0.629 RESID 110 (T): 0.179 -0.182 ----- -2.503 ----- 0.608 RESID 111 (N): 4.160 -0.261 ----- -2.382 ----- 0.070 RESID 112 (L): 2.245 -0.373 ----- -2.361 ----- 0.493 RESID 113 (G): 1.627 ----- ----- -1.785 ----- 0.152 RESID 114 (E): 0.486 -0.346 ----- -3.161 ----- -0.026 RESID 115 (K): 4.304 -0.013 ----- -3.305 ----- 0.289 RESID 116 (L): 2.952 0.141 ----- -4.747 ----- -0.238 RESID 117 (T): 5.759 0.206 ----- -1.699 ----- 1.348 RESID 118 (D): 1.672 -0.359 ----- -1.870 ----- -0.301 RESID 119 (E): -0.182 -0.345 ----- -1.093 ----- 0.957 RESID 120 (E): 2.874 -0.527 ----- -1.148 ----- -0.533 RESID 121 (V): 5.654 -0.458 ----- -0.896 ----- 0.569 RESID 122 (D): 0.642 -0.172 ----- -2.657 ----- -0.739 RESID 123 (E): 1.315 -0.324 ----- -1.371 ----- 0.150 RESID 124 (M): 3.126 -0.475 ----- -0.721 ----- -0.346 RESID 125 (I): -0.257 -0.499 ----- -2.719 ----- 0.322 RESID 126 (R): -0.941 -0.401 ----- -1.676 ----- 0.576 RESID 127 (E): -0.498 -0.217 ----- -2.468 ----- -0.665 RESID 128 (A): -3.471 0.020 ----- -3.031 ----- -0.428 RESID 129 (D): -1.144 -0.245 ----- -2.570 ----- -0.119 RESID 130 (I): 7.011 -0.296 ----- -1.138 ----- 0.014 RESID 131 (D): -4.036 -0.191 ----- -3.986 ----- 0.413 RESID 132 (G): 1.420 ----- ----- -1.370 ----- -1.132 RESID 133 (D): 0.380 -0.339 ----- -2.680 ----- 0.229 RESID 134 (G): 4.347 ----- ----- -2.336 ----- 1.317 RESID 135 (Q): -0.699 -0.181 ----- -2.870 ----- 0.426 RESID 136 (V): 9.668 0.578 ----- -0.512 ----- 1.085 RESID 137 (N): 5.877 -0.451 ----- -4.049 ----- 0.734 RESID 138 (Y): -2.573 -0.133 ----- -1.843 ----- -1.009 RESID 139 (E): 0.865 -0.612 ----- -1.589 ----- -0.817 RESID 140 (E): 0.258 -0.366 ----- -3.227 ----- 0.672 RESID 141 (F): 5.659 -0.449 ----- -2.148 ----- 0.671 RESID 142 (V): 4.324 -0.770 ----- -0.658 ----- 0.999 RESID 143 (Q): 1.988 -0.395 ----- -1.817 ----- 0.330 RESID 144 (M): 2.670 -0.518 ----- -0.868 ----- -0.658 RESID 145 (M): -2.044 -0.389 ----- -4.521 ----- -0.546 RESID 146 (T): -3.500 0.308 ----- -5.326 ----- -0.376 RESID 147 (A): 1.380 -0.437 ----- -0.375 ----- -0.252 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 144 Average Difference: -0.617 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 154 Average Difference: 0.239 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.560 ppm Count: 143 Average Difference: 2.286 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 144 Average Difference: -0.109 +/- 0.660 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 119.401 0.948 RESID 2 (D): HA 4.585 4.585 4.680 -0.095 RESID 2 (D): CA 51.960 51.960 54.345 -2.385 RESID 2 (D): H 8.502 8.502 8.580 -0.078 RESID 3 (Q): N 119.648 119.648 118.870 0.778 RESID 3 (Q): HA 4.212 4.212 4.525 -0.313 RESID 3 (Q): CA 52.735 52.735 55.193 -2.458 RESID 3 (Q): H 8.200 8.200 8.226 -0.026 RESID 4 (L): N 123.025 123.025 123.136 -0.111 RESID 4 (L): HA 4.540 4.540 4.543 -0.003 RESID 4 (L): CA 51.658 51.658 55.100 -3.442 RESID 4 (L): H 8.181 8.181 8.361 -0.180 RESID 5 (T): N 112.894 112.894 117.546 -4.652 RESID 5 (T): HA 4.271 4.271 4.541 -0.270 RESID 5 (T): CA 57.687 57.687 59.993 -2.306 RESID 5 (T): H 8.615 8.615 7.872 0.743 RESID 6 (E): N 120.209 120.209 120.349 -0.140 RESID 6 (E): HA 3.797 3.797 3.979 -0.182 RESID 6 (E): CA 57.247 57.247 59.232 -1.985 RESID 6 (E): H 8.882 8.882 8.697 0.185 RESID 7 (E): N 119.415 119.415 118.638 0.777 RESID 7 (E): HA 3.861 3.861 4.192 -0.331 RESID 7 (E): CA 57.198 57.198 58.642 -1.444 RESID 7 (E): H 8.545 8.545 8.446 0.099 RESID 8 (Q): N 119.809 119.809 118.540 1.269 RESID 8 (Q): HA 3.861 3.861 4.585 -0.724 RESID 8 (Q): CA 55.976 55.976 58.002 -2.026 RESID 8 (Q): H 7.587 7.587 7.703 -0.116 RESID 9 (I): N 119.415 119.415 119.970 -0.555 RESID 9 (I): HA 3.712 3.712 3.854 -0.142 RESID 9 (I): CA 63.796 63.796 64.506 -0.710 RESID 9 (I): H 8.268 8.268 8.025 0.243 RESID 10 (A): N 121.044 121.044 121.872 -0.828 RESID 10 (A): HA 3.925 3.925 4.064 -0.139 RESID 10 (A): CA 52.702 52.702 55.241 -2.539 RESID 10 (A): H 7.840 7.840 8.085 -0.245 RESID 11 (E): N 119.113 119.113 117.390 1.723 RESID 11 (E): HA 3.949 3.949 4.559 -0.610 RESID 11 (E): CA 56.563 56.563 58.109 -1.546 RESID 11 (E): H 7.635 7.635 8.052 -0.417 RESID 12 (F): N 119.662 119.662 119.540 0.122 RESID 12 (F): HA 4.777 4.777 4.582 0.195 RESID 12 (F): CA 56.954 56.954 60.285 -3.331 RESID 12 (F): H 8.446 8.446 7.680 0.766 RESID 13 (K): N 123.557 123.557 118.374 5.183 RESID 13 (K): HA 3.903 3.903 4.704 -0.801 RESID 13 (K): CA 57.296 57.296 58.813 -1.517 RESID 13 (K): H 9.107 9.107 8.293 0.814 RESID 14 (E): N 119.239 119.239 119.544 -0.305 RESID 14 (E): HA 3.949 3.949 4.105 -0.156 RESID 14 (E): CA 56.465 56.465 59.100 -2.635 RESID 14 (E): H 7.652 7.652 8.228 -0.576 RESID 15 (A): N 122.048 122.048 119.064 2.984 RESID 15 (A): HA 3.993 3.993 4.245 -0.252 RESID 15 (A): CA 52.751 52.751 53.488 -0.737 RESID 15 (A): H 7.781 7.781 8.111 -0.330 RESID 16 (F): N 118.962 118.962 118.782 0.180 RESID 16 (F): HA 3.095 3.095 3.764 -0.669 RESID 16 (F): CA 59.544 59.544 59.769 -0.225 RESID 16 (F): H 8.767 8.767 7.949 0.818 RESID 17 (S): N 111.534 111.534 113.479 -1.945 RESID 17 (S): HA 3.883 3.883 4.229 -0.346 RESID 17 (S): CA 58.567 58.567 61.086 -2.519 RESID 17 (S): H 7.828 7.828 7.748 0.080 RESID 18 (L): N 121.260 121.260 118.117 3.143 RESID 18 (L): HA 3.861 3.861 4.314 -0.453 RESID 18 (L): CA 54.608 54.608 56.413 -1.805 RESID 18 (L): H 7.240 7.240 7.035 0.205 RESID 19 (F): N 114.235 114.235 111.202 3.033 RESID 19 (F): HA 3.963 3.963 4.378 -0.415 RESID 19 (F): CA 57.247 57.247 55.946 1.301 RESID 19 (F): H 7.070 7.070 6.731 0.339 RESID 20 (D): N 115.761 115.761 120.918 -5.157 RESID 20 (D): HA 4.343 4.343 4.841 -0.498 RESID 20 (D): CA 49.476 49.476 53.872 -4.396 RESID 20 (D): H 7.667 7.667 7.303 0.364 RESID 21 (K): N 124.906 124.906 123.609 1.297 RESID 21 (K): HA 3.786 3.786 4.159 -0.373 RESID 21 (K): CA 56.025 56.025 58.279 -2.254 RESID 21 (K): H 7.548 7.548 8.693 -1.145 RESID 22 (D): N 113.609 113.609 120.079 -6.470 RESID 22 (D): HA 4.431 4.431 4.688 -0.257 RESID 22 (D): CA 49.965 49.965 54.010 -4.045 RESID 22 (D): H 7.952 7.952 8.435 -0.483 RESID 23 (G): N 109.369 109.369 108.967 0.402 RESID 23 (G): CA 44.442 44.442 45.587 -1.145 RESID 23 (G): H 7.602 7.602 8.400 -0.798 RESID 24 (D): N 120.643 120.643 120.503 0.140 RESID 24 (D): HA 4.329 4.329 4.635 -0.306 RESID 24 (D): CA 51.040 51.040 54.750 -3.710 RESID 24 (D): H 8.266 8.266 8.385 -0.119 RESID 25 (G): N 113.205 113.205 107.456 5.749 RESID 25 (G): CA 42.683 42.683 45.764 -3.081 RESID 25 (G): H 10.543 10.543 8.238 2.305 RESID 26 (T): N 112.852 112.852 114.717 -1.865 RESID 26 (T): HA 5.140 5.140 5.875 -0.735 RESID 26 (T): CA 56.954 56.954 60.897 -3.943 RESID 26 (T): H 8.020 8.020 7.600 0.420 RESID 27 (I): N 127.005 127.005 122.282 4.723 RESID 27 (I): HA 4.670 4.670 4.616 0.054 RESID 27 (I): CA 57.931 57.931 58.901 -0.970 RESID 27 (I): H 9.689 9.689 8.167 1.522 RESID 28 (T): N 116.439 116.439 115.395 1.044 RESID 28 (T): HA 4.713 4.713 4.446 0.267 RESID 28 (T): CA 56.612 56.612 61.452 -4.840 RESID 28 (T): H 8.275 8.275 8.598 -0.323 RESID 29 (T): N 113.258 113.258 116.803 -3.545 RESID 29 (T): HA 3.612 3.612 3.933 -0.321 RESID 29 (T): CA 63.845 63.845 64.912 -1.067 RESID 29 (T): H 9.057 9.057 8.721 0.336 RESID 30 (K): N 121.230 121.230 118.466 2.764 RESID 30 (K): HA 4.003 4.003 4.177 -0.174 RESID 30 (K): CA 56.465 56.465 58.233 -1.768 RESID 30 (K): H 7.578 7.578 7.983 -0.405 RESID 31 (E): N 122.002 122.002 119.409 2.593 RESID 31 (E): HA 3.840 3.840 4.091 -0.251 RESID 31 (E): CA 57.149 57.149 59.204 -2.055 RESID 31 (E): H 7.712 7.712 7.711 0.001 RESID 32 (L): N 119.182 119.182 119.218 -0.036 RESID 32 (L): HA 3.925 3.925 3.959 -0.034 RESID 32 (L): CA 55.529 55.529 57.841 -2.312 RESID 32 (L): H 8.520 8.520 7.523 0.997 RESID 33 (G): N 103.688 103.688 103.793 -0.105 RESID 33 (G): CA 45.664 45.664 47.291 -1.627 RESID 33 (G): H 8.384 8.384 8.235 0.149 RESID 34 (T): N 117.399 117.399 115.038 2.361 RESID 34 (T): HA 3.816 3.816 4.193 -0.377 RESID 34 (T): CA 64.285 64.285 65.076 -0.791 RESID 34 (T): H 7.928 7.928 7.246 0.682 RESID 35 (V): N 120.256 120.256 117.921 2.335 RESID 35 (V): H 7.091 7.091 7.194 -0.103 RESID 36 (M): N 117.757 117.757 118.650 -0.893 RESID 36 (M): HA 3.861 3.861 4.182 -0.321 RESID 36 (M): CA 57.101 57.101 57.221 -0.120 RESID 36 (M): H 8.321 8.321 8.545 -0.224 RESID 37 (R): N 117.647 117.647 118.132 -0.485 RESID 37 (R): HA 4.654 4.654 4.054 0.600 RESID 37 (R): CA 56.172 56.172 58.776 -2.604 RESID 37 (R): H 8.236 8.236 8.229 0.007 RESID 38 (S): N 118.974 118.974 114.577 4.397 RESID 38 (S): HA 4.074 4.074 4.293 -0.219 RESID 38 (S): CA 59.251 59.251 60.336 -1.085 RESID 38 (S): H 7.874 7.874 7.580 0.294 RESID 39 (L): N 118.804 118.804 116.232 2.572 RESID 39 (L): HA 4.074 4.074 4.056 0.018 RESID 39 (L): CA 51.333 51.333 55.410 -4.077 RESID 39 (L): H 7.258 7.258 7.401 -0.143 RESID 40 (G): N 104.887 104.887 105.687 -0.800 RESID 40 (G): CA 42.878 42.878 44.819 -1.940 RESID 40 (G): H 7.462 7.462 7.736 -0.274 RESID 41 (Q): N 118.032 118.032 121.642 -3.610 RESID 41 (Q): HA 4.390 4.390 4.386 0.004 RESID 41 (Q): CA 51.187 51.187 54.801 -3.614 RESID 41 (Q): H 7.860 7.860 7.796 0.064 RESID 42 (N): N 115.627 115.627 123.030 -7.403 RESID 42 (N): HA 5.054 5.054 4.970 0.084 RESID 42 (N): CA 48.694 48.694 50.243 -1.549 RESID 42 (N): H 8.566 8.566 8.351 0.215 RESID 44 (T): N 113.553 113.553 114.317 -0.764 RESID 44 (T): HA 4.321 4.321 4.228 0.093 RESID 44 (T): CA 57.638 57.638 61.940 -4.301 RESID 44 (T): H 8.907 8.907 8.319 0.588 RESID 45 (E): N 120.447 120.447 120.861 -0.414 RESID 45 (E): HA 3.817 3.817 3.967 -0.150 RESID 45 (E): CA 57.101 57.101 60.389 -3.288 RESID 45 (E): H 8.654 8.654 8.818 -0.164 RESID 46 (A): N 120.615 120.615 121.291 -0.676 RESID 46 (A): HA 3.925 3.925 4.299 -0.374 RESID 46 (A): CA 52.311 52.311 54.514 -2.203 RESID 46 (A): H 8.137 8.137 8.103 0.034 RESID 47 (E): N 118.078 118.078 117.672 0.406 RESID 47 (E): HA 3.876 3.876 4.148 -0.272 RESID 47 (E): CA 56.270 56.270 58.684 -2.413 RESID 47 (E): H 7.589 7.589 8.463 -0.874 RESID 48 (L): N 120.241 120.241 114.261 5.980 RESID 48 (L): HA 3.927 3.927 4.557 -0.630 RESID 48 (L): CA 55.048 55.048 56.823 -1.775 RESID 48 (L): H 7.868 7.868 7.418 0.450 RESID 49 (Q): N 117.939 117.939 116.092 1.847 RESID 49 (Q): HA 3.901 3.901 4.190 -0.289 RESID 49 (Q): CA 55.732 55.732 57.464 -1.732 RESID 49 (Q): H 8.031 8.031 7.669 0.362 RESID 50 (D): N 119.284 119.284 120.413 -1.129 RESID 50 (D): HA 4.179 4.179 4.510 -0.331 RESID 50 (D): CA 54.706 54.706 55.991 -1.285 RESID 50 (D): H 8.010 8.010 7.773 0.237 RESID 51 (M): N 119.253 119.253 116.123 3.130 RESID 51 (M): HA 3.923 3.923 4.524 -0.601 RESID 51 (M): CA 56.563 56.563 58.137 -1.574 RESID 51 (M): H 7.609 7.609 7.241 0.368 RESID 52 (I): N 117.584 117.584 116.369 1.215 RESID 52 (I): HA 3.328 3.328 3.925 -0.597 RESID 52 (I): CA 61.890 61.890 62.888 -0.998 RESID 52 (I): H 7.514 7.514 7.431 0.083 RESID 53 (N): N 117.126 117.126 118.388 -1.262 RESID 53 (N): HA 4.222 4.222 4.572 -0.350 RESID 53 (N): CA 53.093 53.093 55.554 -2.461 RESID 53 (N): H 8.418 8.418 7.895 0.523 RESID 54 (E): N 116.395 116.395 117.252 -0.857 RESID 54 (E): HA 3.861 3.861 4.096 -0.235 RESID 54 (E): CA 56.123 56.123 58.406 -2.283 RESID 54 (E): H 7.460 7.460 8.188 -0.728 RESID 55 (V): N 108.622 108.622 115.768 -7.146 RESID 55 (V): HA 3.905 3.905 4.189 -0.284 RESID 55 (V): CA 58.176 58.176 61.859 -3.683 RESID 55 (V): H 7.044 7.044 7.379 -0.335 RESID 56 (D): N 121.492 121.492 121.000 0.492 RESID 56 (D): HA 4.463 4.463 4.284 0.179 RESID 56 (D): CA 50.991 50.991 55.477 -4.486 RESID 56 (D): H 7.560 7.560 7.879 -0.319 RESID 57 (A): N 131.811 131.811 124.988 6.823 RESID 57 (A): HA 4.053 4.053 4.155 -0.102 RESID 57 (A): CA 51.480 51.480 53.771 -2.291 RESID 57 (A): H 8.359 8.359 8.404 -0.045 RESID 58 (D): N 113.609 113.609 117.257 -3.648 RESID 58 (D): HA 4.453 4.453 4.727 -0.274 RESID 58 (D): CA 49.916 49.916 53.483 -3.567 RESID 58 (D): H 7.978 7.978 8.187 -0.209 RESID 59 (G): N 108.143 108.143 108.144 -0.001 RESID 59 (G): CA 44.491 44.491 46.305 -1.814 RESID 59 (G): H 7.424 7.424 8.454 -1.030 RESID 60 (N): N 118.109 118.109 117.501 0.608 RESID 60 (N): HA 4.492 4.492 4.718 -0.226 RESID 60 (N): CA 49.769 49.769 52.667 -2.898 RESID 60 (N): H 7.916 7.916 8.313 -0.397 RESID 61 (G): N 113.247 113.247 107.932 5.315 RESID 61 (G): CA 42.878 42.878 45.191 -2.313 RESID 61 (G): H 10.485 10.485 8.448 2.037 RESID 62 (T): N 108.699 108.699 113.462 -4.763 RESID 62 (T): HA 4.606 4.606 4.259 0.347 RESID 62 (T): CA 56.661 56.661 61.093 -4.432 RESID 62 (T): H 7.511 7.511 7.452 0.059 RESID 63 (I): N 122.717 122.717 126.138 -3.421 RESID 63 (I): HA 4.606 4.606 4.233 0.373 RESID 63 (I): CA 57.101 57.101 61.195 -4.094 RESID 63 (I): H 8.732 8.732 7.944 0.788 RESID 64 (D): N 127.818 127.818 124.331 3.487 RESID 64 (D): HA 5.075 5.075 5.462 -0.387 RESID 64 (D): CA 49.378 49.378 53.395 -4.017 RESID 64 (D): H 8.707 8.707 8.417 0.290 RESID 65 (F): N 118.653 118.653 119.916 -1.263 RESID 65 (F): HA 3.861 3.861 5.023 -1.162 RESID 65 (F): CA 60.717 60.717 62.691 -1.974 RESID 65 (F): H 8.847 8.847 8.907 -0.060 RESID 67 (E): N 117.690 117.690 118.506 -0.816 RESID 67 (E): HA 3.861 3.861 4.076 -0.215 RESID 67 (E): CA 56.337 56.337 59.796 -3.459 RESID 67 (E): H 7.948 7.948 8.568 -0.620 RESID 68 (F): N 123.348 123.348 116.522 6.826 RESID 68 (F): HA 3.840 3.840 4.482 -0.642 RESID 68 (F): CA 58.727 58.727 59.176 -0.449 RESID 68 (F): H 8.760 8.760 7.665 1.095 RESID 69 (L): N 118.822 118.822 118.920 -0.098 RESID 69 (L): HA 3.801 3.801 3.750 0.051 RESID 69 (L): CA 55.158 55.158 56.672 -1.514 RESID 69 (L): H 8.400 8.400 7.040 1.360 RESID 70 (T): N 116.379 116.379 114.817 1.562 RESID 70 (T): HA 3.641 3.641 4.106 -0.465 RESID 70 (T): CA 63.843 63.843 65.308 -1.465 RESID 70 (T): H 7.540 7.540 7.371 0.169 RESID 71 (M): N 121.678 121.678 120.410 1.268 RESID 71 (M): HA 3.752 3.752 4.261 -0.509 RESID 71 (M): CA 56.303 56.303 57.145 -0.842 RESID 71 (M): H 7.721 7.721 8.014 -0.293 RESID 72 (M): N 116.476 116.476 116.170 0.306 RESID 72 (M): HA 3.774 3.774 4.416 -0.642 RESID 72 (M): CA 53.307 53.307 57.213 -3.906 RESID 72 (M): H 7.969 7.969 7.681 0.288 RESID 73 (A): N 121.540 121.540 121.566 -0.026 RESID 73 (A): HA 3.880 3.880 4.396 -0.516 RESID 73 (A): CA 52.095 52.095 53.384 -1.289 RESID 73 (A): H 8.059 8.059 7.435 0.624 RESID 74 (R): N 115.761 115.761 117.646 -1.885 RESID 74 (R): HA 3.883 3.883 4.330 -0.447 RESID 74 (R): CA 55.731 55.731 57.097 -1.366 RESID 74 (R): H 7.353 7.353 7.842 -0.489 RESID 75 (K): N 117.213 117.213 118.486 -1.273 RESID 75 (K): HA 3.905 3.905 4.270 -0.365 RESID 75 (K): CA 53.947 53.947 57.134 -3.187 RESID 75 (K): H 7.621 7.621 7.389 0.232 RESID 76 (M): N 117.986 117.986 116.633 1.353 RESID 76 (M): HA 4.212 4.212 4.322 -0.110 RESID 76 (M): CA 53.947 53.947 57.605 -3.658 RESID 76 (M): H 7.779 7.779 7.644 0.135 RESID 77 (K): N 119.979 119.979 116.308 3.671 RESID 77 (K): HA 4.212 4.212 4.333 -0.121 RESID 77 (K): CA 54.283 54.283 57.012 -2.729 RESID 77 (K): H 7.646 7.646 8.119 -0.473 RESID 78 (D): N 119.333 119.333 118.985 0.348 RESID 78 (D): HA 4.562 4.562 4.649 -0.087 RESID 78 (D): CA 52.061 52.061 55.045 -2.984 RESID 78 (D): H 8.007 8.007 8.597 -0.590 RESID 79 (T): N 112.721 112.721 111.849 0.872 RESID 79 (T): HA 4.625 4.625 4.556 0.069 RESID 79 (T): CA 59.030 59.030 61.726 -2.696 RESID 79 (T): H 7.590 7.590 7.582 0.008 RESID 80 (D): N 122.829 122.829 122.186 0.643 RESID 80 (D): HA 4.180 4.180 4.839 -0.659 RESID 80 (D): CA 50.850 50.850 54.983 -4.133 RESID 80 (D): H 8.349 8.349 8.466 -0.117 RESID 81 (S): N 117.571 117.571 120.310 -2.739 RESID 81 (S): HA 3.861 3.861 4.704 -0.843 RESID 81 (S): CA 57.717 57.717 58.694 -0.977 RESID 81 (S): H 8.235 8.235 8.846 -0.611 RESID 82 (E): N 121.904 121.904 122.334 -0.430 RESID 82 (E): HA 3.883 3.883 4.013 -0.130 RESID 82 (E): CA 56.707 56.707 59.765 -3.058 RESID 82 (E): H 8.372 8.372 8.429 -0.057 RESID 83 (E): N 119.340 119.340 117.647 1.693 RESID 83 (E): HA 3.883 3.883 4.118 -0.235 RESID 83 (E): CA 56.606 56.606 59.052 -2.446 RESID 83 (E): H 8.036 8.036 7.974 0.062 RESID 84 (E): N 118.279 118.279 120.075 -1.796 RESID 84 (E): HA 3.871 3.871 4.681 -0.810 RESID 84 (E): CA 56.606 56.606 58.213 -1.607 RESID 84 (E): H 8.153 8.153 8.114 0.039 RESID 85 (I): N 120.905 120.905 119.409 1.496 RESID 85 (I): HA 3.584 3.584 4.045 -0.461 RESID 85 (I): CA 63.439 63.439 64.684 -1.245 RESID 85 (I): H 7.910 7.910 8.058 -0.148 RESID 86 (R): N 121.722 121.722 117.461 4.261 RESID 86 (R): HA 3.927 3.927 4.160 -0.233 RESID 86 (R): CA 57.515 57.515 57.999 -0.484 RESID 86 (R): H 8.227 8.227 7.799 0.428 RESID 87 (E): N 118.369 118.369 120.520 -2.151 RESID 87 (E): HA 3.861 3.861 4.139 -0.278 RESID 87 (E): CA 56.606 56.606 59.176 -2.570 RESID 87 (E): H 8.156 8.156 8.022 0.134 RESID 88 (A): N 120.389 120.389 121.348 -0.959 RESID 88 (A): HA 3.949 3.949 4.318 -0.369 RESID 88 (A): CA 52.263 52.263 54.894 -2.631 RESID 88 (A): H 7.884 7.884 7.785 0.099 RESID 89 (F): N 118.191 118.191 117.921 0.270 RESID 89 (F): HA 3.115 3.115 4.363 -1.248 RESID 89 (F): CA 59.703 59.703 60.279 -0.576 RESID 89 (F): H 8.446 8.446 7.725 0.721 RESID 90 (R): N 116.070 116.070 117.408 -1.338 RESID 90 (R): HA 3.905 3.905 4.090 -0.185 RESID 90 (R): CA 56.168 56.168 58.123 -1.955 RESID 90 (R): H 7.762 7.762 7.639 0.123 RESID 91 (V): N 118.202 118.202 117.884 0.318 RESID 91 (V): HA 3.243 3.243 3.802 -0.559 RESID 91 (V): CA 63.357 63.357 64.651 -1.294 RESID 91 (V): H 7.229 7.229 7.533 -0.304 RESID 92 (F): N 113.143 113.143 114.802 -1.659 RESID 92 (F): HA 3.967 3.967 4.326 -0.359 RESID 92 (F): CA 58.029 58.029 59.968 -1.939 RESID 92 (F): H 6.690 6.690 7.471 -0.781 RESID 93 (D): N 116.549 116.549 118.966 -2.417 RESID 93 (D): HA 4.436 4.436 4.671 -0.235 RESID 93 (D): CA 49.525 49.525 54.334 -4.809 RESID 93 (D): H 7.860 7.860 7.636 0.224 RESID 94 (K): N 125.339 125.339 124.115 1.224 RESID 94 (K): HA 3.776 3.776 4.120 -0.344 RESID 94 (K): CA 55.976 55.976 58.903 -2.927 RESID 94 (K): H 7.595 7.595 8.493 -0.898 RESID 95 (D): N 114.015 114.015 117.962 -3.947 RESID 95 (D): HA 4.415 4.415 4.659 -0.244 RESID 95 (D): CA 50.307 50.307 53.365 -3.058 RESID 95 (D): H 8.091 8.091 8.048 0.043 RESID 96 (G): N 109.044 109.044 108.445 0.599 RESID 96 (G): CA 44.344 44.344 45.577 -1.233 RESID 96 (G): H 7.659 7.659 8.153 -0.494 RESID 97 (N): N 119.575 119.575 118.049 1.526 RESID 97 (N): HA 4.500 4.500 4.466 0.034 RESID 97 (N): CA 49.916 49.916 53.184 -3.268 RESID 97 (N): H 8.243 8.243 8.261 -0.018 RESID 98 (G): N 112.392 112.392 106.571 5.821 RESID 98 (G): CA 42.292 42.292 45.324 -3.031 RESID 98 (G): H 10.445 10.445 7.777 2.668 RESID 99 (Y): N 116.256 116.256 116.105 0.151 RESID 99 (Y): HA 4.841 4.841 5.510 -0.669 RESID 99 (Y): CA 53.582 53.582 54.362 -0.780 RESID 99 (Y): H 7.568 7.568 6.875 0.693 RESID 100 (I): N 127.103 127.103 125.242 1.861 RESID 100 (I): HA 4.457 4.457 4.233 0.224 RESID 100 (I): CA 58.616 58.616 60.297 -1.681 RESID 100 (I): H 9.957 9.957 8.223 1.734 RESID 101 (S): N 123.768 123.768 123.270 0.498 RESID 101 (S): HA 4.711 4.711 4.500 0.211 RESID 101 (S): CA 52.897 52.897 59.175 -6.278 RESID 101 (S): H 8.845 8.845 8.324 0.521 RESID 102 (A): N 122.940 122.940 125.902 -2.962 RESID 102 (A): HA 3.733 3.733 4.483 -0.750 RESID 102 (A): CA 53.093 53.093 54.398 -1.304 RESID 102 (A): H 9.185 9.185 8.664 0.521 RESID 103 (A): N 118.443 118.443 121.533 -3.090 RESID 103 (A): HA 3.861 3.861 4.231 -0.370 RESID 103 (A): CA 52.409 52.409 54.616 -2.207 RESID 103 (A): H 8.132 8.132 8.061 0.071 RESID 104 (E): N 120.268 120.268 116.581 3.687 RESID 104 (E): HA 3.839 3.839 4.312 -0.473 RESID 104 (E): CA 56.563 56.563 58.023 -1.460 RESID 104 (E): H 7.782 7.782 8.179 -0.397 RESID 105 (L): N 121.501 121.501 119.773 1.728 RESID 105 (L): HA 3.962 3.962 4.438 -0.476 RESID 105 (L): CA 55.732 55.732 56.410 -0.678 RESID 105 (L): H 8.231 8.231 7.597 0.634 RESID 106 (R): N 118.625 118.625 120.523 -1.898 RESID 106 (R): HA 3.861 3.861 3.949 -0.088 RESID 106 (R): CA 57.345 57.345 59.120 -1.775 RESID 106 (R): H 8.774 8.774 7.558 1.216 RESID 107 (H): N 119.052 119.052 116.678 2.374 RESID 107 (H): HA 3.876 3.876 4.405 -0.529 RESID 107 (H): CA 56.807 56.807 58.684 -1.877 RESID 107 (H): H 7.946 7.946 8.422 -0.476 RESID 108 (V): N 119.160 119.160 120.387 -1.227 RESID 108 (V): HA 3.442 3.442 3.881 -0.439 RESID 108 (V): CA 64.285 64.285 66.324 -2.039 RESID 108 (V): H 7.713 7.713 7.567 0.146 RESID 109 (M): N 115.318 115.318 114.437 0.881 RESID 109 (M): HA 4.139 4.139 4.371 -0.232 RESID 109 (M): CA 54.461 54.461 57.360 -2.899 RESID 109 (M): H 8.130 8.130 7.885 0.245 RESID 110 (T): N 116.846 116.846 116.392 0.454 RESID 110 (T): HA 3.879 3.879 4.179 -0.300 RESID 110 (T): CA 63.845 63.845 66.117 -2.272 RESID 110 (T): H 8.515 8.515 8.000 0.515 RESID 111 (N): N 123.887 123.887 120.507 3.380 RESID 111 (N): HA 4.202 4.202 4.577 -0.375 RESID 111 (N): CA 53.093 53.093 55.566 -2.473 RESID 111 (N): H 7.877 7.877 8.231 -0.354 RESID 112 (L): N 118.372 118.372 116.600 1.772 RESID 112 (L): HA 4.124 4.124 4.391 -0.267 RESID 112 (L): CA 52.653 52.653 54.242 -1.589 RESID 112 (L): H 7.672 7.672 7.276 0.396 RESID 113 (G): N 106.860 106.860 107.275 -0.415 RESID 113 (G): CA 42.536 42.536 44.928 -2.392 RESID 113 (G): H 7.704 7.704 7.614 0.090 RESID 114 (E): N 120.133 120.133 120.160 -0.027 RESID 114 (E): HA 4.168 4.168 4.617 -0.449 RESID 114 (E): CA 52.067 52.067 54.774 -2.707 RESID 114 (E): H 7.871 7.871 7.711 0.160 RESID 115 (K): N 124.987 124.987 121.152 3.835 RESID 115 (K): HA 4.223 4.223 4.376 -0.153 RESID 115 (K): CA 52.848 52.848 56.363 -3.515 RESID 115 (K): H 8.494 8.494 8.531 -0.037 RESID 116 (L): N 124.868 124.868 120.428 4.440 RESID 116 (L): HA 4.244 4.244 4.798 -0.554 RESID 116 (L): CA 51.089 51.089 54.042 -2.953 RESID 116 (L): H 7.978 7.978 7.464 0.514 RESID 117 (T): N 114.337 114.337 112.248 2.089 RESID 117 (T): HA 4.611 4.611 4.651 -0.040 RESID 117 (T): CA 57.834 57.834 59.680 -1.846 RESID 117 (T): H 9.129 9.129 8.091 1.038 RESID 118 (D): N 120.881 120.881 120.671 0.210 RESID 118 (D): HA 4.031 4.031 4.254 -0.223 RESID 118 (D): CA 55.243 55.243 57.502 -2.259 RESID 118 (D): H 8.767 8.767 8.915 -0.148 RESID 119 (E): N 119.298 119.298 118.694 0.604 RESID 119 (E): HA 3.927 3.927 4.006 -0.079 RESID 119 (E): CA 57.149 57.149 59.255 -2.106 RESID 119 (E): H 8.521 8.521 7.623 0.898 RESID 120 (E): N 120.118 120.118 117.308 2.810 RESID 120 (E): HA 3.847 3.847 4.228 -0.381 RESID 120 (E): CA 56.319 56.319 58.218 -1.899 RESID 120 (E): H 7.577 7.577 7.763 -0.186 RESID 121 (V): N 122.079 122.079 116.941 5.138 RESID 121 (V): HA 3.423 3.423 3.899 -0.476 RESID 121 (V): CA 64.090 64.090 64.260 -0.170 RESID 121 (V): H 7.852 7.852 7.338 0.514 RESID 122 (D): N 120.225 120.225 119.808 0.417 RESID 122 (D): HA 4.170 4.170 4.452 -0.282 RESID 122 (D): CA 54.901 54.901 56.985 -2.084 RESID 122 (D): H 7.882 7.882 8.282 -0.400 RESID 123 (E): N 119.175 119.175 118.692 0.483 RESID 123 (E): HA 3.796 3.796 4.172 -0.376 RESID 123 (E): CA 56.612 56.612 58.414 -1.802 RESID 123 (E): H 7.814 7.814 7.981 -0.167 RESID 124 (M): N 119.067 119.067 116.334 2.733 RESID 124 (M): HA 3.818 3.818 4.440 -0.622 RESID 124 (M): CA 56.905 56.905 55.290 1.615 RESID 124 (M): H 7.431 7.431 7.200 0.231 RESID 125 (I): N 118.171 118.171 120.989 -2.818 RESID 125 (I): HA 3.380 3.380 3.591 -0.211 RESID 125 (I): CA 60.131 60.131 65.312 -5.181 RESID 125 (I): H 7.710 7.710 7.575 0.135 RESID 126 (R): N 117.910 117.910 116.865 1.045 RESID 126 (R): HA 3.883 3.883 3.965 -0.082 RESID 126 (R): CA 56.673 56.673 58.380 -1.707 RESID 126 (R): H 7.951 7.951 7.998 -0.047 RESID 127 (E): N 117.507 117.507 116.892 0.615 RESID 127 (E): HA 3.861 3.861 4.185 -0.324 RESID 127 (E): CA 56.319 56.319 58.288 -1.968 RESID 127 (E): H 7.600 7.600 7.862 -0.262 RESID 128 (A): N 116.595 116.595 120.998 -4.403 RESID 128 (A): HA 4.500 4.500 4.509 -0.009 RESID 128 (A): CA 48.205 48.205 50.990 -2.785 RESID 128 (A): H 7.171 7.171 7.540 -0.369 RESID 129 (D): N 118.048 118.048 120.374 -2.326 RESID 129 (D): HA 4.351 4.351 4.656 -0.305 RESID 129 (D): CA 51.822 51.822 54.467 -2.645 RESID 129 (D): H 7.830 7.830 7.723 0.107 RESID 130 (I): N 128.000 128.000 122.878 5.122 RESID 130 (I): HA 3.797 3.797 4.057 -0.260 RESID 130 (I): CA 60.522 60.522 62.339 -1.817 RESID 130 (I): H 8.140 8.140 8.050 0.090 RESID 131 (D): N 116.678 116.678 120.906 -4.228 RESID 131 (D): HA 4.343 4.343 4.646 -0.303 RESID 131 (D): CA 51.187 51.187 54.752 -3.564 RESID 131 (D): H 8.188 8.188 8.065 0.123 RESID 132 (G): N 108.469 108.469 107.068 1.401 RESID 132 (G): CA 44.638 44.638 46.009 -1.371 RESID 132 (G): H 7.551 7.551 8.026 -0.475 RESID 133 (D): N 120.377 120.377 120.621 -0.244 RESID 133 (D): HA 4.329 4.329 4.590 -0.261 RESID 133 (D): CA 50.942 50.942 54.248 -3.306 RESID 133 (D): H 8.211 8.211 8.474 -0.263 RESID 134 (G): N 112.182 112.182 108.081 4.101 RESID 134 (G): CA 43.122 43.122 45.671 -2.549 RESID 134 (G): H 9.933 9.933 8.088 1.845 RESID 135 (Q): N 115.288 115.288 116.228 -0.940 RESID 135 (Q): HA 4.844 4.844 4.652 0.192 RESID 135 (Q): CA 50.454 50.454 53.331 -2.877 RESID 135 (Q): H 7.840 7.840 7.474 0.366 RESID 136 (V): N 125.238 125.238 117.346 7.892 RESID 136 (V): HA 5.139 5.139 4.751 0.388 RESID 136 (V): CA 58.713 58.713 59.448 -0.735 RESID 136 (V): H 8.977 8.977 8.401 0.576 RESID 137 (N): N 129.014 129.014 125.563 3.451 RESID 137 (N): HA 5.156 5.156 5.932 -0.776 RESID 137 (N): CA 48.352 48.352 51.929 -3.577 RESID 137 (N): H 9.391 9.391 9.117 0.274 RESID 138 (Y): N 118.562 118.562 117.285 1.277 RESID 138 (Y): HA 4.277 4.277 4.367 -0.090 RESID 138 (Y): CA 59.669 59.669 60.527 -0.858 RESID 138 (Y): H 8.153 8.153 8.673 -0.520 RESID 139 (E): N 118.555 118.555 119.171 -0.616 RESID 139 (E): HA 3.511 3.511 4.048 -0.537 RESID 139 (E): CA 57.540 57.540 58.592 -1.052 RESID 139 (E): H 7.985 7.985 8.187 -0.202 RESID 140 (E): N 119.774 119.774 120.280 -0.506 RESID 140 (E): HA 3.774 3.774 4.084 -0.310 RESID 140 (E): CA 56.025 56.025 59.340 -3.315 RESID 140 (E): H 8.665 8.665 7.549 1.116 RESID 141 (F): N 124.147 124.147 118.723 5.424 RESID 141 (F): HA 3.627 3.627 4.178 -0.551 RESID 141 (F): CA 59.447 59.447 62.011 -2.564 RESID 141 (F): H 8.520 8.520 7.791 0.729 RESID 142 (V): N 119.144 119.144 115.888 3.256 RESID 142 (V): HA 2.947 2.947 3.842 -0.895 RESID 142 (V): CA 64.432 64.432 65.543 -1.111 RESID 142 (V): H 8.642 8.642 7.531 1.111 RESID 143 (Q): N 120.173 120.173 118.412 1.761 RESID 143 (Q): HA 3.726 3.726 4.171 -0.445 RESID 143 (Q): CA 56.514 56.514 58.163 -1.649 RESID 143 (Q): H 7.795 7.795 7.555 0.240 RESID 144 (M): N 118.573 118.573 117.265 1.308 RESID 144 (M): HA 3.832 3.832 4.269 -0.437 RESID 144 (M): CA 55.683 55.683 59.365 -3.682 RESID 144 (M): H 7.401 7.401 8.315 -0.914 RESID 145 (M): N 114.177 114.177 116.562 -2.385 RESID 145 (M): HA 3.905 3.905 4.245 -0.340 RESID 145 (M): CA 53.630 53.630 58.456 -4.826 RESID 145 (M): H 7.531 7.531 8.136 -0.605 RESID 146 (T): N 109.158 109.158 112.269 -3.111 RESID 146 (T): HA 4.587 4.587 4.253 0.334 RESID 146 (T): CA 59.251 59.251 64.769 -5.518 RESID 146 (T): H 7.587 7.587 7.794 -0.207 RESID 147 (A): N 126.868 126.868 125.268 1.600 RESID 147 (A): HA 4.095 4.095 4.540 -0.445 RESID 147 (A): CA 50.307 50.307 50.552 -0.245 RESID 147 (A): H 7.381 7.381 7.567 -0.186 N HA C CA CB H RESID 3 (Q): 0.778 -0.313 ----- -2.458 ----- -0.026 RESID 4 (L): -0.111 -0.003 ----- -3.442 ----- -0.180 RESID 5 (T): -4.652 -0.270 ----- -2.306 ----- 0.743 RESID 6 (E): -0.140 -0.182 ----- -1.985 ----- 0.185 RESID 7 (E): 0.777 -0.331 ----- -1.444 ----- 0.099 RESID 8 (Q): 1.269 -0.724 ----- -2.026 ----- -0.116 RESID 9 (I): -0.555 -0.142 ----- -0.710 ----- 0.243 RESID 10 (A): -0.828 -0.139 ----- -2.539 ----- -0.245 RESID 11 (E): 1.723 -0.610 ----- -1.546 ----- -0.417 RESID 12 (F): 0.122 0.195 ----- -3.331 ----- 0.766 RESID 13 (K): 5.183 -0.801 ----- -1.517 ----- 0.814 RESID 14 (E): -0.305 -0.156 ----- -2.635 ----- -0.576 RESID 15 (A): 2.984 -0.252 ----- -0.737 ----- -0.330 RESID 16 (F): 0.180 -0.669 ----- -0.225 ----- 0.818 RESID 17 (S): -1.945 -0.346 ----- -2.519 ----- 0.080 RESID 18 (L): 3.143 -0.453 ----- -1.805 ----- 0.205 RESID 19 (F): 3.033 -0.415 ----- 1.301 ----- 0.339 RESID 20 (D): -5.157 -0.498 ----- -4.396 ----- 0.364 RESID 21 (K): 1.297 -0.373 ----- -2.254 ----- -1.145 RESID 22 (D): -6.470 -0.257 ----- -4.045 ----- -0.483 RESID 23 (G): 0.402 ----- ----- -1.145 ----- -0.798 RESID 24 (D): 0.140 -0.306 ----- -3.710 ----- -0.119 RESID 25 (G): 5.749 ----- ----- -3.081 ----- 2.305 RESID 26 (T): -1.865 -0.735 ----- -3.943 ----- 0.420 RESID 27 (I): 4.723 0.054 ----- -0.970 ----- 1.522 RESID 28 (T): 1.044 0.267 ----- -4.840 ----- -0.323 RESID 29 (T): -3.545 -0.321 ----- -1.067 ----- 0.336 RESID 30 (K): 2.764 -0.174 ----- -1.768 ----- -0.405 RESID 31 (E): 2.593 -0.251 ----- -2.055 ----- 0.001 RESID 32 (L): -0.036 -0.034 ----- -2.312 ----- 0.997 RESID 33 (G): -0.105 ----- ----- -1.627 ----- 0.149 RESID 34 (T): 2.361 -0.377 ----- -0.791 ----- 0.682 RESID 35 (V): 2.335 ----- ----- ----- ----- -0.103 RESID 36 (M): -0.893 -0.321 ----- -0.120 ----- -0.224 RESID 37 (R): -0.485 0.600 ----- -2.604 ----- 0.007 RESID 38 (S): 4.397 -0.219 ----- -1.085 ----- 0.294 RESID 39 (L): 2.572 0.018 ----- -4.077 ----- -0.143 RESID 40 (G): -0.800 ----- ----- -1.940 ----- -0.274 RESID 41 (Q): -3.610 0.004 ----- -3.614 ----- 0.064 RESID 42 (N): -7.403 0.084 ----- -1.549 ----- 0.215 RESID 44 (T): -0.764 0.093 ----- -4.301 ----- 0.588 RESID 45 (E): -0.414 -0.150 ----- -3.288 ----- -0.164 RESID 46 (A): -0.676 -0.374 ----- -2.203 ----- 0.034 RESID 47 (E): 0.406 -0.272 ----- -2.413 ----- -0.874 RESID 48 (L): 5.980 -0.630 ----- -1.775 ----- 0.450 RESID 49 (Q): 1.847 -0.289 ----- -1.732 ----- 0.362 RESID 50 (D): -1.129 -0.331 ----- -1.285 ----- 0.237 RESID 51 (M): 3.130 -0.601 ----- -1.574 ----- 0.368 RESID 52 (I): 1.215 -0.597 ----- -0.998 ----- 0.083 RESID 53 (N): -1.262 -0.350 ----- -2.461 ----- 0.523 RESID 54 (E): -0.857 -0.235 ----- -2.283 ----- -0.728 RESID 55 (V): -7.146 -0.284 ----- -3.683 ----- -0.335 RESID 56 (D): 0.492 0.179 ----- -4.486 ----- -0.319 RESID 57 (A): 6.823 -0.102 ----- -2.291 ----- -0.045 RESID 58 (D): -3.648 -0.274 ----- -3.567 ----- -0.209 RESID 59 (G): -0.001 ----- ----- -1.814 ----- -1.030 RESID 60 (N): 0.608 -0.226 ----- -2.898 ----- -0.397 RESID 61 (G): 5.315 ----- ----- -2.313 ----- 2.037 RESID 62 (T): -4.763 0.347 ----- -4.432 ----- 0.059 RESID 63 (I): -3.421 0.373 ----- -4.094 ----- 0.788 RESID 64 (D): 3.487 -0.387 ----- -4.017 ----- 0.290 RESID 65 (F): -1.263 -1.162 ----- -1.974 ----- -0.060 RESID 67 (E): -0.816 -0.215 ----- -3.459 ----- -0.620 RESID 68 (F): 6.826 -0.642 ----- -0.449 ----- 1.095 RESID 69 (L): -0.098 0.051 ----- -1.514 ----- 1.360 RESID 70 (T): 1.562 -0.465 ----- -1.465 ----- 0.169 RESID 71 (M): 1.268 -0.509 ----- -0.842 ----- -0.293 RESID 72 (M): 0.306 -0.642 ----- -3.906 ----- 0.288 RESID 73 (A): -0.026 -0.516 ----- -1.289 ----- 0.624 RESID 74 (R): -1.885 -0.447 ----- -1.366 ----- -0.489 RESID 75 (K): -1.273 -0.365 ----- -3.187 ----- 0.232 RESID 76 (M): 1.353 -0.110 ----- -3.658 ----- 0.135 RESID 77 (K): 3.671 -0.121 ----- -2.729 ----- -0.473 RESID 78 (D): 0.348 -0.087 ----- -2.984 ----- -0.590 RESID 79 (T): 0.872 0.069 ----- -2.696 ----- 0.008 RESID 80 (D): 0.643 -0.659 ----- -4.133 ----- -0.117 RESID 81 (S): -2.739 -0.843 ----- -0.977 ----- -0.611 RESID 82 (E): -0.430 -0.130 ----- -3.058 ----- -0.057 RESID 83 (E): 1.693 -0.235 ----- -2.446 ----- 0.062 RESID 84 (E): -1.796 -0.810 ----- -1.607 ----- 0.039 RESID 85 (I): 1.496 -0.461 ----- -1.245 ----- -0.148 RESID 86 (R): 4.261 -0.233 ----- -0.484 ----- 0.428 RESID 87 (E): -2.151 -0.278 ----- -2.570 ----- 0.134 RESID 88 (A): -0.959 -0.369 ----- -2.631 ----- 0.099 RESID 89 (F): 0.270 -1.248 ----- -0.576 ----- 0.721 RESID 90 (R): -1.338 -0.185 ----- -1.955 ----- 0.123 RESID 91 (V): 0.318 -0.559 ----- -1.294 ----- -0.304 RESID 92 (F): -1.659 -0.359 ----- -1.939 ----- -0.781 RESID 93 (D): -2.417 -0.235 ----- -4.809 ----- 0.224 RESID 94 (K): 1.224 -0.344 ----- -2.927 ----- -0.898 RESID 95 (D): -3.947 -0.244 ----- -3.058 ----- 0.043 RESID 96 (G): 0.599 ----- ----- -1.233 ----- -0.494 RESID 97 (N): 1.526 0.034 ----- -3.268 ----- -0.018 RESID 98 (G): 5.821 ----- ----- -3.031 ----- 2.668 RESID 99 (Y): 0.151 -0.669 ----- -0.780 ----- 0.693 RESID 100 (I): 1.861 0.224 ----- -1.681 ----- 1.734 RESID 101 (S): 0.498 0.211 ----- -6.278 ----- 0.521 RESID 102 (A): -2.962 -0.750 ----- -1.304 ----- 0.521 RESID 103 (A): -3.090 -0.370 ----- -2.207 ----- 0.071 RESID 104 (E): 3.687 -0.473 ----- -1.460 ----- -0.397 RESID 105 (L): 1.728 -0.476 ----- -0.678 ----- 0.634 RESID 106 (R): -1.898 -0.088 ----- -1.775 ----- 1.216 RESID 107 (H): 2.374 -0.529 ----- -1.877 ----- -0.476 RESID 108 (V): -1.227 -0.439 ----- -2.039 ----- 0.146 RESID 109 (M): 0.881 -0.232 ----- -2.899 ----- 0.245 RESID 110 (T): 0.454 -0.300 ----- -2.272 ----- 0.515 RESID 111 (N): 3.380 -0.375 ----- -2.473 ----- -0.354 RESID 112 (L): 1.772 -0.267 ----- -1.589 ----- 0.396 RESID 113 (G): -0.415 ----- ----- -2.392 ----- 0.090 RESID 114 (E): -0.027 -0.449 ----- -2.707 ----- 0.160 RESID 115 (K): 3.835 -0.153 ----- -3.515 ----- -0.037 RESID 116 (L): 4.440 -0.554 ----- -2.953 ----- 0.514 RESID 117 (T): 2.089 -0.040 ----- -1.846 ----- 1.038 RESID 118 (D): 0.210 -0.223 ----- -2.259 ----- -0.148 RESID 119 (E): 0.604 -0.079 ----- -2.106 ----- 0.898 RESID 120 (E): 2.810 -0.381 ----- -1.899 ----- -0.186 RESID 121 (V): 5.138 -0.476 ----- -0.170 ----- 0.514 RESID 122 (D): 0.417 -0.282 ----- -2.084 ----- -0.400 RESID 123 (E): 0.483 -0.376 ----- -1.802 ----- -0.167 RESID 124 (M): 2.733 -0.622 ----- 1.615 ----- 0.231 RESID 125 (I): -2.818 -0.211 ----- -5.181 ----- 0.135 RESID 126 (R): 1.045 -0.082 ----- -1.707 ----- -0.047 RESID 127 (E): 0.615 -0.324 ----- -1.968 ----- -0.262 RESID 128 (A): -4.403 -0.009 ----- -2.785 ----- -0.369 RESID 129 (D): -2.326 -0.305 ----- -2.645 ----- 0.107 RESID 130 (I): 5.122 -0.260 ----- -1.817 ----- 0.090 RESID 131 (D): -4.228 -0.303 ----- -3.564 ----- 0.123 RESID 132 (G): 1.401 ----- ----- -1.371 ----- -0.475 RESID 133 (D): -0.244 -0.261 ----- -3.306 ----- -0.263 RESID 134 (G): 4.101 ----- ----- -2.549 ----- 1.845 RESID 135 (Q): -0.940 0.192 ----- -2.877 ----- 0.366 RESID 136 (V): 7.892 0.388 ----- -0.735 ----- 0.576 RESID 137 (N): 3.451 -0.776 ----- -3.577 ----- 0.274 RESID 138 (Y): 1.277 -0.090 ----- -0.858 ----- -0.520 RESID 139 (E): -0.616 -0.537 ----- -1.052 ----- -0.202 RESID 140 (E): -0.506 -0.310 ----- -3.315 ----- 1.116 RESID 141 (F): 5.424 -0.551 ----- -2.564 ----- 0.729 RESID 142 (V): 3.256 -0.895 ----- -1.111 ----- 1.111 RESID 143 (Q): 1.761 -0.445 ----- -1.649 ----- 0.240 RESID 144 (M): 1.308 -0.437 ----- -3.682 ----- -0.914 RESID 145 (M): -2.385 -0.340 ----- -4.826 ----- -0.605 RESID 146 (T): -3.111 0.334 ----- -5.518 ----- -0.207 RESID 147 (A): 1.600 -0.445 ----- -0.245 ----- -0.186 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 144 Average Difference: -0.519 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 154 Average Difference: 0.240 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.622 ppm Count: 143 Average Difference: 2.296 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 144 Average Difference: -0.142 +/- 0.623 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 119.417 0.932 RESID 2 (D): HA 4.585 4.585 4.616 -0.031 RESID 2 (D): CA 51.960 51.960 54.309 -2.349 RESID 2 (D): H 8.502 8.502 8.585 -0.083 RESID 3 (Q): N 119.648 119.648 118.625 1.023 RESID 3 (Q): HA 4.212 4.212 4.529 -0.317 RESID 3 (Q): CA 52.735 52.735 55.121 -2.386 RESID 3 (Q): H 8.200 8.200 8.184 0.016 RESID 4 (L): N 123.025 123.025 123.402 -0.377 RESID 4 (L): HA 4.540 4.540 4.540 0.000 RESID 4 (L): CA 51.658 51.658 54.854 -3.196 RESID 4 (L): H 8.181 8.181 8.341 -0.160 RESID 5 (T): N 112.894 112.894 117.541 -4.647 RESID 5 (T): HA 4.271 4.271 4.650 -0.379 RESID 5 (T): CA 57.687 57.687 59.909 -2.222 RESID 5 (T): H 8.615 8.615 8.061 0.554 RESID 6 (E): N 120.209 120.209 120.370 -0.161 RESID 6 (E): HA 3.797 3.797 3.946 -0.149 RESID 6 (E): CA 57.247 57.247 59.309 -2.062 RESID 6 (E): H 8.882 8.882 8.871 0.011 RESID 7 (E): N 119.415 119.415 118.672 0.743 RESID 7 (E): HA 3.861 3.861 4.210 -0.349 RESID 7 (E): CA 57.198 57.198 58.583 -1.385 RESID 7 (E): H 8.545 8.545 8.576 -0.031 RESID 8 (Q): N 119.809 119.809 118.722 1.087 RESID 8 (Q): HA 3.861 3.861 4.278 -0.417 RESID 8 (Q): CA 55.976 55.976 57.996 -2.020 RESID 8 (Q): H 7.587 7.587 7.786 -0.199 RESID 9 (I): N 119.415 119.415 119.714 -0.299 RESID 9 (I): HA 3.712 3.712 3.943 -0.231 RESID 9 (I): CA 63.796 63.796 64.433 -0.637 RESID 9 (I): H 8.268 8.268 8.376 -0.108 RESID 10 (A): N 121.044 121.044 121.295 -0.251 RESID 10 (A): HA 3.925 3.925 4.167 -0.242 RESID 10 (A): CA 52.702 52.702 54.904 -2.202 RESID 10 (A): H 7.840 7.840 7.828 0.012 RESID 11 (E): N 119.113 119.113 118.251 0.862 RESID 11 (E): HA 3.949 3.949 4.224 -0.276 RESID 11 (E): CA 56.563 56.563 58.382 -1.819 RESID 11 (E): H 7.635 7.635 8.065 -0.430 RESID 12 (F): N 119.662 119.662 119.267 0.395 RESID 12 (F): HA 4.777 4.777 4.594 0.183 RESID 12 (F): CA 56.954 56.954 60.515 -3.561 RESID 12 (F): H 8.446 8.446 7.616 0.830 RESID 13 (K): N 123.557 123.557 119.177 4.380 RESID 13 (K): HA 3.903 3.903 4.713 -0.810 RESID 13 (K): CA 57.296 57.296 58.442 -1.146 RESID 13 (K): H 9.107 9.107 8.518 0.589 RESID 14 (E): N 119.239 119.239 119.432 -0.193 RESID 14 (E): HA 3.949 3.949 4.058 -0.109 RESID 14 (E): CA 56.465 56.465 59.230 -2.765 RESID 14 (E): H 7.652 7.652 7.975 -0.323 RESID 15 (A): N 122.048 122.048 118.718 3.330 RESID 15 (A): HA 3.993 3.993 4.192 -0.199 RESID 15 (A): CA 52.751 52.751 53.639 -0.888 RESID 15 (A): H 7.781 7.781 7.940 -0.159 RESID 16 (F): N 118.962 118.962 118.799 0.163 RESID 16 (F): HA 3.095 3.095 3.561 -0.466 RESID 16 (F): CA 59.544 59.544 59.512 0.032 RESID 16 (F): H 8.767 8.767 7.674 1.093 RESID 17 (S): N 111.534 111.534 114.350 -2.816 RESID 17 (S): HA 3.883 3.883 4.161 -0.278 RESID 17 (S): CA 58.567 58.567 61.357 -2.790 RESID 17 (S): H 7.828 7.828 8.250 -0.422 RESID 18 (L): N 121.260 121.260 119.978 1.282 RESID 18 (L): HA 3.861 3.861 4.383 -0.522 RESID 18 (L): CA 54.608 54.608 56.733 -2.125 RESID 18 (L): H 7.240 7.240 6.981 0.259 RESID 19 (F): N 114.235 114.235 111.027 3.208 RESID 19 (F): HA 3.963 3.963 4.381 -0.418 RESID 19 (F): CA 57.247 57.247 56.000 1.247 RESID 19 (F): H 7.070 7.070 6.596 0.474 RESID 20 (D): N 115.761 115.761 121.023 -5.262 RESID 20 (D): HA 4.343 4.343 4.829 -0.486 RESID 20 (D): CA 49.476 49.476 53.849 -4.373 RESID 20 (D): H 7.667 7.667 7.150 0.517 RESID 21 (K): N 124.906 124.906 123.764 1.142 RESID 21 (K): HA 3.786 3.786 4.114 -0.328 RESID 21 (K): CA 56.025 56.025 58.782 -2.757 RESID 21 (K): H 7.548 7.548 8.522 -0.974 RESID 22 (D): N 113.609 113.609 119.022 -5.413 RESID 22 (D): HA 4.431 4.431 4.748 -0.317 RESID 22 (D): CA 49.965 49.965 53.505 -3.540 RESID 22 (D): H 7.952 7.952 8.131 -0.179 RESID 23 (G): N 109.369 109.369 109.032 0.337 RESID 23 (G): CA 44.442 44.442 45.715 -1.273 RESID 23 (G): H 7.602 7.602 8.358 -0.756 RESID 24 (D): N 120.643 120.643 120.565 0.078 RESID 24 (D): HA 4.329 4.329 4.642 -0.313 RESID 24 (D): CA 51.040 51.040 54.285 -3.245 RESID 24 (D): H 8.266 8.266 8.502 -0.236 RESID 25 (G): N 113.205 113.205 107.474 5.731 RESID 25 (G): CA 42.683 42.683 45.705 -3.022 RESID 25 (G): H 10.543 10.543 8.361 2.182 RESID 26 (T): N 112.852 112.852 111.939 0.913 RESID 26 (T): HA 5.140 5.140 5.221 -0.081 RESID 26 (T): CA 56.954 56.954 60.480 -3.526 RESID 26 (T): H 8.020 8.020 7.500 0.520 RESID 27 (I): N 127.005 127.005 120.482 6.523 RESID 27 (I): HA 4.670 4.670 4.659 0.011 RESID 27 (I): CA 57.931 57.931 59.177 -1.246 RESID 27 (I): H 9.689 9.689 7.956 1.733 RESID 28 (T): N 116.439 116.439 114.075 2.364 RESID 28 (T): HA 4.713 4.713 4.492 0.221 RESID 28 (T): CA 56.612 56.612 61.227 -4.615 RESID 28 (T): H 8.275 8.275 8.306 -0.031 RESID 29 (T): N 113.258 113.258 117.348 -4.090 RESID 29 (T): HA 3.612 3.612 3.897 -0.285 RESID 29 (T): CA 63.845 63.845 64.824 -0.979 RESID 29 (T): H 9.057 9.057 8.971 0.086 RESID 30 (K): N 121.230 121.230 118.868 2.362 RESID 30 (K): HA 4.003 4.003 4.178 -0.175 RESID 30 (K): CA 56.465 56.465 58.496 -2.031 RESID 30 (K): H 7.578 7.578 8.020 -0.442 RESID 31 (E): N 122.002 122.002 118.872 3.130 RESID 31 (E): HA 3.840 3.840 4.133 -0.293 RESID 31 (E): CA 57.149 57.149 58.502 -1.353 RESID 31 (E): H 7.712 7.712 7.713 -0.001 RESID 32 (L): N 119.182 119.182 119.687 -0.505 RESID 32 (L): HA 3.925 3.925 4.067 -0.142 RESID 32 (L): CA 55.529 55.529 57.946 -2.417 RESID 32 (L): H 8.520 8.520 7.354 1.166 RESID 33 (G): N 103.688 103.688 103.606 0.082 RESID 33 (G): CA 45.664 45.664 47.453 -1.789 RESID 33 (G): H 8.384 8.384 8.318 0.066 RESID 34 (T): N 117.399 117.399 114.427 2.972 RESID 34 (T): HA 3.816 3.816 4.098 -0.282 RESID 34 (T): CA 64.285 64.285 65.074 -0.789 RESID 34 (T): H 7.928 7.928 7.958 -0.030 RESID 35 (V): N 120.256 120.256 118.407 1.849 RESID 35 (V): H 7.091 7.091 7.147 -0.056 RESID 36 (M): N 117.757 117.757 119.168 -1.411 RESID 36 (M): HA 3.861 3.861 4.043 -0.182 RESID 36 (M): CA 57.101 57.101 59.624 -2.523 RESID 36 (M): H 8.321 8.321 8.654 -0.333 RESID 37 (R): N 117.647 117.647 117.752 -0.105 RESID 37 (R): HA 4.654 4.654 3.992 0.662 RESID 37 (R): CA 56.172 56.172 58.956 -2.784 RESID 37 (R): H 8.236 8.236 7.976 0.260 RESID 38 (S): N 118.974 118.974 114.846 4.128 RESID 38 (S): HA 4.074 4.074 4.397 -0.323 RESID 38 (S): CA 59.251 59.251 60.924 -1.673 RESID 38 (S): H 7.874 7.874 7.798 0.076 RESID 39 (L): N 118.804 118.804 115.410 3.394 RESID 39 (L): HA 4.074 4.074 4.078 -0.004 RESID 39 (L): CA 51.333 51.333 55.643 -4.310 RESID 39 (L): H 7.258 7.258 7.479 -0.221 RESID 40 (G): N 104.887 104.887 105.602 -0.715 RESID 40 (G): CA 42.878 42.878 45.129 -2.251 RESID 40 (G): H 7.462 7.462 7.705 -0.243 RESID 41 (Q): N 118.032 118.032 121.593 -3.561 RESID 41 (Q): HA 4.390 4.390 4.358 0.032 RESID 41 (Q): CA 51.187 51.187 55.139 -3.952 RESID 41 (Q): H 7.860 7.860 7.767 0.093 RESID 42 (N): N 115.627 115.627 122.440 -6.813 RESID 42 (N): HA 5.054 5.054 4.926 0.129 RESID 42 (N): CA 48.694 48.694 50.369 -1.675 RESID 42 (N): H 8.566 8.566 8.368 0.198 RESID 44 (T): N 113.553 113.553 114.697 -1.144 RESID 44 (T): HA 4.321 4.321 4.258 0.063 RESID 44 (T): CA 57.638 57.638 61.493 -3.855 RESID 44 (T): H 8.907 8.907 8.201 0.706 RESID 45 (E): N 120.447 120.447 121.758 -1.311 RESID 45 (E): HA 3.817 3.817 3.931 -0.114 RESID 45 (E): CA 57.101 57.101 60.048 -2.947 RESID 45 (E): H 8.654 8.654 8.816 -0.162 RESID 46 (A): N 120.615 120.615 121.350 -0.735 RESID 46 (A): HA 3.925 3.925 4.298 -0.373 RESID 46 (A): CA 52.311 52.311 54.325 -2.014 RESID 46 (A): H 8.137 8.137 8.091 0.046 RESID 47 (E): N 118.078 118.078 117.852 0.226 RESID 47 (E): HA 3.876 3.876 4.125 -0.249 RESID 47 (E): CA 56.270 56.270 58.764 -2.494 RESID 47 (E): H 7.589 7.589 8.523 -0.934 RESID 48 (L): N 120.241 120.241 114.224 6.017 RESID 48 (L): HA 3.927 3.927 4.535 -0.608 RESID 48 (L): CA 55.048 55.048 56.847 -1.799 RESID 48 (L): H 7.868 7.868 7.397 0.471 RESID 49 (Q): N 117.939 117.939 118.365 -0.426 RESID 49 (Q): HA 3.901 3.901 4.095 -0.194 RESID 49 (Q): CA 55.732 55.732 57.897 -2.165 RESID 49 (Q): H 8.031 8.031 7.546 0.485 RESID 50 (D): N 119.284 119.284 119.704 -0.420 RESID 50 (D): HA 4.179 4.179 4.539 -0.360 RESID 50 (D): CA 54.706 54.706 56.541 -1.835 RESID 50 (D): H 8.010 8.010 7.734 0.276 RESID 51 (M): N 119.253 119.253 116.433 2.820 RESID 51 (M): HA 3.923 3.923 4.275 -0.352 RESID 51 (M): CA 56.563 56.563 58.575 -2.012 RESID 51 (M): H 7.609 7.609 7.294 0.315 RESID 52 (I): N 117.584 117.584 117.917 -0.333 RESID 52 (I): HA 3.328 3.328 3.806 -0.478 RESID 52 (I): CA 61.890 61.890 63.559 -1.669 RESID 52 (I): H 7.514 7.514 7.915 -0.401 RESID 53 (N): N 117.126 117.126 117.722 -0.596 RESID 53 (N): HA 4.222 4.222 4.595 -0.373 RESID 53 (N): CA 53.093 53.093 55.681 -2.588 RESID 53 (N): H 8.418 8.418 8.019 0.399 RESID 54 (E): N 116.395 116.395 116.374 0.021 RESID 54 (E): HA 3.861 3.861 4.239 -0.378 RESID 54 (E): CA 56.123 56.123 57.711 -1.588 RESID 54 (E): H 7.460 7.460 7.689 -0.229 RESID 55 (V): N 108.622 108.622 115.704 -7.082 RESID 55 (V): HA 3.905 3.905 4.268 -0.363 RESID 55 (V): CA 58.176 58.176 61.661 -3.485 RESID 55 (V): H 7.044 7.044 7.701 -0.657 RESID 56 (D): N 121.492 121.492 123.339 -1.847 RESID 56 (D): HA 4.463 4.463 4.613 -0.150 RESID 56 (D): CA 50.991 50.991 54.901 -3.910 RESID 56 (D): H 7.560 7.560 7.808 -0.248 RESID 57 (A): N 131.811 131.811 123.181 8.630 RESID 57 (A): HA 4.053 4.053 4.080 -0.027 RESID 57 (A): CA 51.480 51.480 54.308 -2.828 RESID 57 (A): H 8.359 8.359 8.361 -0.002 RESID 58 (D): N 113.609 113.609 117.058 -3.449 RESID 58 (D): HA 4.453 4.453 4.661 -0.208 RESID 58 (D): CA 49.916 49.916 53.973 -4.057 RESID 58 (D): H 7.978 7.978 8.345 -0.367 RESID 59 (G): N 108.143 108.143 109.026 -0.883 RESID 59 (G): CA 44.491 44.491 45.818 -1.327 RESID 59 (G): H 7.424 7.424 8.168 -0.744 RESID 60 (N): N 118.109 118.109 119.208 -1.099 RESID 60 (N): HA 4.492 4.492 4.671 -0.179 RESID 60 (N): CA 49.769 49.769 53.434 -3.665 RESID 60 (N): H 7.916 7.916 8.546 -0.630 RESID 61 (G): N 113.247 113.247 108.938 4.309 RESID 61 (G): CA 42.878 42.878 45.952 -3.074 RESID 61 (G): H 10.485 10.485 8.168 2.317 RESID 62 (T): N 108.699 108.699 110.118 -1.419 RESID 62 (T): HA 4.606 4.606 4.931 -0.325 RESID 62 (T): CA 56.661 56.661 59.982 -3.321 RESID 62 (T): H 7.511 7.511 7.294 0.217 RESID 63 (I): N 122.717 122.717 122.039 0.678 RESID 63 (I): HA 4.606 4.606 4.415 0.191 RESID 63 (I): CA 57.101 57.101 59.612 -2.511 RESID 63 (I): H 8.732 8.732 8.028 0.704 RESID 64 (D): N 127.818 127.818 128.792 -0.974 RESID 64 (D): HA 5.075 5.075 5.384 -0.309 RESID 64 (D): CA 49.378 49.378 54.212 -4.834 RESID 64 (D): H 8.707 8.707 8.154 0.553 RESID 65 (F): N 118.653 118.653 120.331 -1.678 RESID 65 (F): HA 3.861 3.861 4.847 -0.986 RESID 65 (F): CA 60.717 60.717 63.469 -2.752 RESID 65 (F): H 8.847 8.847 9.042 -0.195 RESID 67 (E): N 117.690 117.690 116.094 1.596 RESID 67 (E): HA 3.861 3.861 4.295 -0.434 RESID 67 (E): CA 56.337 56.337 57.929 -1.592 RESID 67 (E): H 7.948 7.948 8.418 -0.470 RESID 68 (F): N 123.348 123.348 117.812 5.536 RESID 68 (F): HA 3.840 3.840 4.507 -0.667 RESID 68 (F): CA 58.727 58.727 59.816 -1.089 RESID 68 (F): H 8.760 8.760 7.628 1.132 RESID 69 (L): N 118.822 118.822 118.306 0.516 RESID 69 (L): HA 3.801 3.801 3.947 -0.146 RESID 69 (L): CA 55.158 55.158 56.025 -0.867 RESID 69 (L): H 8.400 8.400 7.294 1.106 RESID 70 (T): N 116.379 116.379 113.557 2.822 RESID 70 (T): HA 3.641 3.641 3.895 -0.254 RESID 70 (T): CA 63.843 63.843 65.207 -1.365 RESID 70 (T): H 7.540 7.540 7.507 0.033 RESID 71 (M): N 121.678 121.678 118.466 3.212 RESID 71 (M): HA 3.752 3.752 4.287 -0.535 RESID 71 (M): CA 56.303 56.303 57.219 -0.916 RESID 71 (M): H 7.721 7.721 8.164 -0.443 RESID 72 (M): N 116.476 116.476 116.420 0.056 RESID 72 (M): HA 3.774 3.774 4.481 -0.707 RESID 72 (M): CA 53.307 53.307 55.416 -2.110 RESID 72 (M): H 7.969 7.969 7.653 0.316 RESID 73 (A): N 121.540 121.540 120.782 0.758 RESID 73 (A): HA 3.880 3.880 4.250 -0.370 RESID 73 (A): CA 52.095 52.095 53.451 -1.356 RESID 73 (A): H 8.059 8.059 7.677 0.382 RESID 74 (R): N 115.761 115.761 117.261 -1.500 RESID 74 (R): HA 3.883 3.883 4.307 -0.424 RESID 74 (R): CA 55.731 55.731 57.450 -1.719 RESID 74 (R): H 7.353 7.353 7.513 -0.160 RESID 75 (K): N 117.213 117.213 118.283 -1.070 RESID 75 (K): HA 3.905 3.905 4.307 -0.402 RESID 75 (K): CA 53.947 53.947 57.696 -3.749 RESID 75 (K): H 7.621 7.621 8.205 -0.584 RESID 76 (M): N 117.986 117.986 117.694 0.292 RESID 76 (M): HA 4.212 4.212 4.306 -0.094 RESID 76 (M): CA 53.947 53.947 59.292 -5.345 RESID 76 (M): H 7.779 7.779 7.659 0.120 RESID 77 (K): N 119.979 119.979 118.335 1.644 RESID 77 (K): HA 4.212 4.212 4.355 -0.143 RESID 77 (K): CA 54.283 54.283 57.563 -3.280 RESID 77 (K): H 7.646 7.646 8.396 -0.750 RESID 78 (D): N 119.333 119.333 119.278 0.055 RESID 78 (D): HA 4.562 4.562 4.721 -0.159 RESID 78 (D): CA 52.061 52.061 54.904 -2.843 RESID 78 (D): H 8.007 8.007 8.502 -0.495 RESID 79 (T): N 112.721 112.721 110.325 2.396 RESID 79 (T): HA 4.625 4.625 4.524 0.101 RESID 79 (T): CA 59.030 59.030 62.299 -3.269 RESID 79 (T): H 7.590 7.590 7.626 -0.036 RESID 80 (D): N 122.829 122.829 122.691 0.138 RESID 80 (D): HA 4.180 4.180 4.831 -0.651 RESID 80 (D): CA 50.850 50.850 55.330 -4.479 RESID 80 (D): H 8.349 8.349 8.453 -0.104 RESID 81 (S): N 117.571 117.571 120.470 -2.899 RESID 81 (S): HA 3.861 3.861 4.924 -1.063 RESID 81 (S): CA 57.717 57.717 58.675 -0.958 RESID 81 (S): H 8.235 8.235 8.857 -0.622 RESID 82 (E): N 121.904 121.904 121.335 0.569 RESID 82 (E): HA 3.883 3.883 4.196 -0.313 RESID 82 (E): CA 56.707 56.707 58.264 -1.556 RESID 82 (E): H 8.372 8.372 7.938 0.434 RESID 83 (E): N 119.340 119.340 118.832 0.508 RESID 83 (E): HA 3.883 3.883 4.127 -0.244 RESID 83 (E): CA 56.606 56.606 58.967 -2.361 RESID 83 (E): H 8.036 8.036 7.895 0.141 RESID 84 (E): N 118.279 118.279 119.623 -1.344 RESID 84 (E): HA 3.871 3.871 4.598 -0.727 RESID 84 (E): CA 56.606 56.606 58.112 -1.506 RESID 84 (E): H 8.153 8.153 8.336 -0.183 RESID 85 (I): N 120.905 120.905 119.240 1.665 RESID 85 (I): HA 3.584 3.584 3.992 -0.408 RESID 85 (I): CA 63.439 63.439 64.871 -1.433 RESID 85 (I): H 7.910 7.910 7.409 0.501 RESID 86 (R): N 121.722 121.722 117.676 4.046 RESID 86 (R): HA 3.927 3.927 4.094 -0.167 RESID 86 (R): CA 57.515 57.515 57.971 -0.456 RESID 86 (R): H 8.227 8.227 7.709 0.518 RESID 87 (E): N 118.369 118.369 120.513 -2.144 RESID 87 (E): HA 3.861 3.861 4.123 -0.262 RESID 87 (E): CA 56.606 56.606 59.168 -2.562 RESID 87 (E): H 8.156 8.156 7.851 0.305 RESID 88 (A): N 120.389 120.389 121.503 -1.114 RESID 88 (A): HA 3.949 3.949 4.299 -0.350 RESID 88 (A): CA 52.263 52.263 54.992 -2.729 RESID 88 (A): H 7.884 7.884 7.855 0.029 RESID 89 (F): N 118.191 118.191 118.011 0.180 RESID 89 (F): HA 3.115 3.115 4.315 -1.200 RESID 89 (F): CA 59.703 59.703 59.782 -0.079 RESID 89 (F): H 8.446 8.446 7.698 0.748 RESID 90 (R): N 116.070 116.070 117.227 -1.157 RESID 90 (R): HA 3.905 3.905 4.024 -0.119 RESID 90 (R): CA 56.168 56.168 58.110 -1.942 RESID 90 (R): H 7.762 7.762 7.520 0.242 RESID 91 (V): N 118.202 118.202 118.347 -0.145 RESID 91 (V): HA 3.243 3.243 3.772 -0.529 RESID 91 (V): CA 63.357 63.357 64.933 -1.576 RESID 91 (V): H 7.229 7.229 7.465 -0.236 RESID 92 (F): N 113.143 113.143 115.271 -2.128 RESID 92 (F): HA 3.967 3.967 4.300 -0.333 RESID 92 (F): CA 58.029 58.029 60.370 -2.341 RESID 92 (F): H 6.690 6.690 7.684 -0.994 RESID 93 (D): N 116.549 116.549 118.652 -2.103 RESID 93 (D): HA 4.436 4.436 4.655 -0.219 RESID 93 (D): CA 49.525 49.525 54.181 -4.656 RESID 93 (D): H 7.860 7.860 7.615 0.245 RESID 94 (K): N 125.339 125.339 123.522 1.817 RESID 94 (K): HA 3.776 3.776 4.152 -0.376 RESID 94 (K): CA 55.976 55.976 58.378 -2.402 RESID 94 (K): H 7.595 7.595 8.526 -0.931 RESID 95 (D): N 114.015 114.015 117.817 -3.802 RESID 95 (D): HA 4.415 4.415 4.620 -0.205 RESID 95 (D): CA 50.307 50.307 53.492 -3.185 RESID 95 (D): H 8.091 8.091 8.068 0.023 RESID 96 (G): N 109.044 109.044 108.299 0.745 RESID 96 (G): CA 44.344 44.344 45.509 -1.165 RESID 96 (G): H 7.659 7.659 8.125 -0.466 RESID 97 (N): N 119.575 119.575 117.414 2.161 RESID 97 (N): HA 4.500 4.500 4.477 0.023 RESID 97 (N): CA 49.916 49.916 53.400 -3.484 RESID 97 (N): H 8.243 8.243 8.222 0.021 RESID 98 (G): N 112.392 112.392 106.672 5.720 RESID 98 (G): CA 42.292 42.292 45.407 -3.115 RESID 98 (G): H 10.445 10.445 7.574 2.871 RESID 99 (Y): N 116.256 116.256 115.737 0.519 RESID 99 (Y): HA 4.841 4.841 5.793 -0.952 RESID 99 (Y): CA 53.582 53.582 54.746 -1.164 RESID 99 (Y): H 7.568 7.568 6.934 0.634 RESID 100 (I): N 127.103 127.103 123.802 3.301 RESID 100 (I): HA 4.457 4.457 4.423 0.034 RESID 100 (I): CA 58.616 58.616 60.570 -1.954 RESID 100 (I): H 9.957 9.957 8.075 1.882 RESID 101 (S): N 123.768 123.768 122.347 1.421 RESID 101 (S): HA 4.711 4.711 4.519 0.192 RESID 101 (S): CA 52.897 52.897 58.091 -5.194 RESID 101 (S): H 8.845 8.845 8.284 0.561 RESID 102 (A): N 122.940 122.940 128.663 -5.723 RESID 102 (A): HA 3.733 3.733 4.402 -0.669 RESID 102 (A): CA 53.093 53.093 53.973 -0.880 RESID 102 (A): H 9.185 9.185 8.906 0.279 RESID 103 (A): N 118.443 118.443 121.830 -3.387 RESID 103 (A): HA 3.861 3.861 4.174 -0.313 RESID 103 (A): CA 52.409 52.409 54.695 -2.286 RESID 103 (A): H 8.132 8.132 7.633 0.499 RESID 104 (E): N 120.268 120.268 117.227 3.041 RESID 104 (E): HA 3.839 3.839 4.280 -0.441 RESID 104 (E): CA 56.563 56.563 58.099 -1.536 RESID 104 (E): H 7.782 7.782 8.233 -0.451 RESID 105 (L): N 121.501 121.501 120.293 1.208 RESID 105 (L): HA 3.962 3.962 4.335 -0.373 RESID 105 (L): CA 55.732 55.732 56.728 -0.996 RESID 105 (L): H 8.231 8.231 7.667 0.564 RESID 106 (R): N 118.625 118.625 120.068 -1.443 RESID 106 (R): HA 3.861 3.861 3.974 -0.113 RESID 106 (R): CA 57.345 57.345 59.217 -1.872 RESID 106 (R): H 8.774 8.774 7.807 0.967 RESID 107 (H): N 119.052 119.052 117.068 1.984 RESID 107 (H): HA 3.876 3.876 4.349 -0.473 RESID 107 (H): CA 56.807 56.807 59.022 -2.215 RESID 107 (H): H 7.946 7.946 7.893 0.053 RESID 108 (V): N 119.160 119.160 120.894 -1.734 RESID 108 (V): HA 3.442 3.442 3.749 -0.307 RESID 108 (V): CA 64.285 64.285 66.600 -2.315 RESID 108 (V): H 7.713 7.713 7.630 0.083 RESID 109 (M): N 115.318 115.318 114.605 0.713 RESID 109 (M): HA 4.139 4.139 4.332 -0.193 RESID 109 (M): CA 54.461 54.461 56.819 -2.357 RESID 109 (M): H 8.130 8.130 7.865 0.265 RESID 110 (T): N 116.846 116.846 116.314 0.532 RESID 110 (T): HA 3.879 3.879 4.253 -0.374 RESID 110 (T): CA 63.845 63.845 66.234 -2.389 RESID 110 (T): H 8.515 8.515 7.945 0.570 RESID 111 (N): N 123.887 123.887 121.159 2.728 RESID 111 (N): HA 4.202 4.202 4.491 -0.289 RESID 111 (N): CA 53.093 53.093 55.877 -2.784 RESID 111 (N): H 7.877 7.877 8.348 -0.471 RESID 112 (L): N 118.372 118.372 116.246 2.126 RESID 112 (L): HA 4.124 4.124 4.348 -0.224 RESID 112 (L): CA 52.653 52.653 54.246 -1.593 RESID 112 (L): H 7.672 7.672 7.656 0.016 RESID 113 (G): N 106.860 106.860 107.552 -0.692 RESID 113 (G): CA 42.536 42.536 45.333 -2.797 RESID 113 (G): H 7.704 7.704 8.014 -0.310 RESID 114 (E): N 120.133 120.133 119.902 0.231 RESID 114 (E): HA 4.168 4.168 4.557 -0.389 RESID 114 (E): CA 52.067 52.067 55.387 -3.320 RESID 114 (E): H 7.871 7.871 7.582 0.289 RESID 115 (K): N 124.987 124.987 120.257 4.730 RESID 115 (K): HA 4.223 4.223 4.162 0.061 RESID 115 (K): CA 52.848 52.848 56.406 -3.558 RESID 115 (K): H 8.494 8.494 8.587 -0.093 RESID 116 (L): N 124.868 124.868 123.031 1.837 RESID 116 (L): HA 4.244 4.244 4.141 0.103 RESID 116 (L): CA 51.089 51.089 55.587 -4.498 RESID 116 (L): H 7.978 7.978 8.249 -0.271 RESID 117 (T): N 114.337 114.337 112.099 2.238 RESID 117 (T): HA 4.611 4.611 4.304 0.307 RESID 117 (T): CA 57.834 57.834 60.866 -3.032 RESID 117 (T): H 9.129 9.129 8.127 1.002 RESID 118 (D): N 120.881 120.881 120.829 0.052 RESID 118 (D): HA 4.031 4.031 4.242 -0.211 RESID 118 (D): CA 55.243 55.243 57.499 -2.256 RESID 118 (D): H 8.767 8.767 8.990 -0.223 RESID 119 (E): N 119.298 119.298 118.113 1.185 RESID 119 (E): HA 3.927 3.927 4.360 -0.433 RESID 119 (E): CA 57.149 57.149 58.323 -1.174 RESID 119 (E): H 8.521 8.521 7.544 0.977 RESID 120 (E): N 120.118 120.118 117.810 2.308 RESID 120 (E): HA 3.847 3.847 4.308 -0.461 RESID 120 (E): CA 56.319 56.319 58.015 -1.696 RESID 120 (E): H 7.577 7.577 8.265 -0.688 RESID 121 (V): N 122.079 122.079 117.333 4.746 RESID 121 (V): HA 3.423 3.423 3.745 -0.322 RESID 121 (V): CA 64.090 64.090 65.622 -1.532 RESID 121 (V): H 7.852 7.852 7.315 0.537 RESID 122 (D): N 120.225 120.225 120.442 -0.217 RESID 122 (D): HA 4.170 4.170 4.241 -0.071 RESID 122 (D): CA 54.901 54.901 57.501 -2.600 RESID 122 (D): H 7.882 7.882 7.983 -0.101 RESID 123 (E): N 119.175 119.175 118.134 1.041 RESID 123 (E): HA 3.796 3.796 4.041 -0.245 RESID 123 (E): CA 56.612 56.612 58.517 -1.905 RESID 123 (E): H 7.814 7.814 7.541 0.273 RESID 124 (M): N 119.067 119.067 117.292 1.775 RESID 124 (M): HA 3.818 3.818 4.348 -0.530 RESID 124 (M): CA 56.905 56.905 58.827 -1.922 RESID 124 (M): H 7.431 7.431 8.686 -1.255 RESID 125 (I): N 118.171 118.171 119.551 -1.380 RESID 125 (I): HA 3.380 3.380 3.712 -0.332 RESID 125 (I): CA 60.131 60.131 64.343 -4.212 RESID 125 (I): H 7.710 7.710 7.806 -0.096 RESID 126 (R): N 117.910 117.910 116.842 1.068 RESID 126 (R): HA 3.883 3.883 4.203 -0.320 RESID 126 (R): CA 56.673 56.673 58.393 -1.720 RESID 126 (R): H 7.951 7.951 7.588 0.363 RESID 127 (E): N 117.507 117.507 118.166 -0.659 RESID 127 (E): HA 3.861 3.861 4.334 -0.473 RESID 127 (E): CA 56.319 56.319 57.554 -1.235 RESID 127 (E): H 7.600 7.600 7.469 0.131 RESID 128 (A): N 116.595 116.595 122.340 -5.745 RESID 128 (A): HA 4.500 4.500 4.419 0.081 RESID 128 (A): CA 48.205 48.205 51.240 -3.035 RESID 128 (A): H 7.171 7.171 8.056 -0.885 RESID 129 (D): N 118.048 118.048 120.345 -2.297 RESID 129 (D): HA 4.351 4.351 4.526 -0.175 RESID 129 (D): CA 51.822 51.822 53.847 -2.025 RESID 129 (D): H 7.830 7.830 8.131 -0.301 RESID 130 (I): N 128.000 128.000 122.374 5.626 RESID 130 (I): HA 3.797 3.797 4.056 -0.259 RESID 130 (I): CA 60.522 60.522 62.329 -1.807 RESID 130 (I): H 8.140 8.140 7.957 0.183 RESID 131 (D): N 116.678 116.678 118.250 -1.572 RESID 131 (D): HA 4.343 4.343 4.657 -0.314 RESID 131 (D): CA 51.187 51.187 54.297 -3.110 RESID 131 (D): H 8.188 8.188 8.091 0.097 RESID 132 (G): N 108.469 108.469 107.229 1.240 RESID 132 (G): CA 44.638 44.638 46.105 -1.467 RESID 132 (G): H 7.551 7.551 8.441 -0.890 RESID 133 (D): N 120.377 120.377 120.681 -0.304 RESID 133 (D): HA 4.329 4.329 4.541 -0.212 RESID 133 (D): CA 50.942 50.942 53.889 -2.947 RESID 133 (D): H 8.211 8.211 8.338 -0.127 RESID 134 (G): N 112.182 112.182 108.029 4.153 RESID 134 (G): CA 43.122 43.122 45.760 -2.638 RESID 134 (G): H 9.933 9.933 7.898 2.035 RESID 135 (Q): N 115.288 115.288 116.118 -0.830 RESID 135 (Q): HA 4.844 4.844 4.694 0.150 RESID 135 (Q): CA 50.454 50.454 53.739 -3.285 RESID 135 (Q): H 7.840 7.840 7.483 0.357 RESID 136 (V): N 125.238 125.238 115.791 9.447 RESID 136 (V): HA 5.139 5.139 4.951 0.188 RESID 136 (V): CA 58.713 58.713 59.793 -1.080 RESID 136 (V): H 8.977 8.977 8.384 0.593 RESID 137 (N): N 129.014 129.014 123.067 5.947 RESID 137 (N): HA 5.156 5.156 5.497 -0.341 RESID 137 (N): CA 48.352 48.352 51.306 -2.954 RESID 137 (N): H 9.391 9.391 9.369 0.022 RESID 138 (Y): N 118.562 118.562 116.445 2.117 RESID 138 (Y): HA 4.277 4.277 4.219 0.058 RESID 138 (Y): CA 59.669 59.669 58.512 1.157 RESID 138 (Y): H 8.153 8.153 8.196 -0.043 RESID 139 (E): N 118.555 118.555 120.655 -2.100 RESID 139 (E): HA 3.511 3.511 4.121 -0.610 RESID 139 (E): CA 57.540 57.540 59.440 -1.900 RESID 139 (E): H 7.985 7.985 7.647 0.338 RESID 140 (E): N 119.774 119.774 118.673 1.101 RESID 140 (E): HA 3.774 3.774 4.051 -0.277 RESID 140 (E): CA 56.025 56.025 59.661 -3.636 RESID 140 (E): H 8.665 8.665 8.675 -0.010 RESID 141 (F): N 124.147 124.147 118.513 5.634 RESID 141 (F): HA 3.627 3.627 4.200 -0.573 RESID 141 (F): CA 59.447 59.447 61.863 -2.416 RESID 141 (F): H 8.520 8.520 7.961 0.559 RESID 142 (V): N 119.144 119.144 119.036 0.108 RESID 142 (V): HA 2.947 2.947 3.804 -0.857 RESID 142 (V): CA 64.432 64.432 65.313 -0.881 RESID 142 (V): H 8.642 8.642 7.831 0.811 RESID 143 (Q): N 120.173 120.173 118.549 1.624 RESID 143 (Q): HA 3.726 3.726 4.102 -0.376 RESID 143 (Q): CA 56.514 56.514 58.572 -2.058 RESID 143 (Q): H 7.795 7.795 7.726 0.069 RESID 144 (M): N 118.573 118.573 116.920 1.653 RESID 144 (M): HA 3.832 3.832 4.311 -0.479 RESID 144 (M): CA 55.683 55.683 57.766 -2.083 RESID 144 (M): H 7.401 7.401 8.245 -0.844 RESID 145 (M): N 114.177 114.177 114.997 -0.820 RESID 145 (M): HA 3.905 3.905 4.326 -0.421 RESID 145 (M): CA 53.630 53.630 57.660 -4.030 RESID 145 (M): H 7.531 7.531 8.217 -0.686 RESID 146 (T): N 109.158 109.158 113.426 -4.268 RESID 146 (T): HA 4.587 4.587 4.226 0.361 RESID 146 (T): CA 59.251 59.251 64.858 -5.607 RESID 146 (T): H 7.587 7.587 7.658 -0.071 RESID 147 (A): N 126.868 126.868 124.937 1.931 RESID 147 (A): HA 4.095 4.095 4.432 -0.337 RESID 147 (A): CA 50.307 50.307 51.036 -0.729 RESID 147 (A): H 7.381 7.381 7.553 -0.172 N HA C CA CB H RESID 3 (Q): 1.023 -0.317 ----- -2.386 ----- 0.016 RESID 4 (L): -0.377 0.000 ----- -3.196 ----- -0.160 RESID 5 (T): -4.647 -0.379 ----- -2.222 ----- 0.554 RESID 6 (E): -0.161 -0.149 ----- -2.062 ----- 0.011 RESID 7 (E): 0.743 -0.349 ----- -1.385 ----- -0.031 RESID 8 (Q): 1.087 -0.417 ----- -2.020 ----- -0.199 RESID 9 (I): -0.299 -0.231 ----- -0.637 ----- -0.108 RESID 10 (A): -0.251 -0.242 ----- -2.202 ----- 0.012 RESID 11 (E): 0.862 -0.276 ----- -1.819 ----- -0.430 RESID 12 (F): 0.395 0.183 ----- -3.561 ----- 0.830 RESID 13 (K): 4.380 -0.810 ----- -1.146 ----- 0.589 RESID 14 (E): -0.193 -0.109 ----- -2.765 ----- -0.323 RESID 15 (A): 3.330 -0.199 ----- -0.888 ----- -0.159 RESID 16 (F): 0.163 -0.466 ----- 0.032 ----- 1.093 RESID 17 (S): -2.816 -0.278 ----- -2.790 ----- -0.422 RESID 18 (L): 1.282 -0.522 ----- -2.125 ----- 0.259 RESID 19 (F): 3.208 -0.418 ----- 1.247 ----- 0.474 RESID 20 (D): -5.262 -0.486 ----- -4.373 ----- 0.517 RESID 21 (K): 1.142 -0.328 ----- -2.757 ----- -0.974 RESID 22 (D): -5.413 -0.317 ----- -3.540 ----- -0.179 RESID 23 (G): 0.337 ----- ----- -1.273 ----- -0.756 RESID 24 (D): 0.078 -0.313 ----- -3.245 ----- -0.236 RESID 25 (G): 5.731 ----- ----- -3.022 ----- 2.182 RESID 26 (T): 0.913 -0.081 ----- -3.526 ----- 0.520 RESID 27 (I): 6.523 0.011 ----- -1.246 ----- 1.733 RESID 28 (T): 2.364 0.221 ----- -4.615 ----- -0.031 RESID 29 (T): -4.090 -0.285 ----- -0.979 ----- 0.086 RESID 30 (K): 2.362 -0.175 ----- -2.031 ----- -0.442 RESID 31 (E): 3.130 -0.293 ----- -1.353 ----- -0.001 RESID 32 (L): -0.505 -0.142 ----- -2.417 ----- 1.166 RESID 33 (G): 0.082 ----- ----- -1.789 ----- 0.066 RESID 34 (T): 2.972 -0.282 ----- -0.789 ----- -0.030 RESID 35 (V): 1.849 ----- ----- ----- ----- -0.056 RESID 36 (M): -1.411 -0.182 ----- -2.523 ----- -0.333 RESID 37 (R): -0.105 0.662 ----- -2.784 ----- 0.260 RESID 38 (S): 4.128 -0.323 ----- -1.673 ----- 0.076 RESID 39 (L): 3.394 -0.004 ----- -4.310 ----- -0.221 RESID 40 (G): -0.715 ----- ----- -2.251 ----- -0.243 RESID 41 (Q): -3.561 0.032 ----- -3.952 ----- 0.093 RESID 42 (N): -6.813 0.129 ----- -1.675 ----- 0.198 RESID 44 (T): -1.144 0.063 ----- -3.855 ----- 0.706 RESID 45 (E): -1.311 -0.114 ----- -2.947 ----- -0.162 RESID 46 (A): -0.735 -0.373 ----- -2.014 ----- 0.046 RESID 47 (E): 0.226 -0.249 ----- -2.494 ----- -0.934 RESID 48 (L): 6.017 -0.608 ----- -1.799 ----- 0.471 RESID 49 (Q): -0.426 -0.194 ----- -2.165 ----- 0.485 RESID 50 (D): -0.420 -0.360 ----- -1.835 ----- 0.276 RESID 51 (M): 2.820 -0.352 ----- -2.012 ----- 0.315 RESID 52 (I): -0.333 -0.478 ----- -1.669 ----- -0.401 RESID 53 (N): -0.596 -0.373 ----- -2.588 ----- 0.399 RESID 54 (E): 0.021 -0.378 ----- -1.588 ----- -0.229 RESID 55 (V): -7.082 -0.363 ----- -3.485 ----- -0.657 RESID 56 (D): -1.847 -0.150 ----- -3.910 ----- -0.248 RESID 57 (A): 8.630 -0.027 ----- -2.828 ----- -0.002 RESID 58 (D): -3.449 -0.208 ----- -4.057 ----- -0.367 RESID 59 (G): -0.883 ----- ----- -1.327 ----- -0.744 RESID 60 (N): -1.099 -0.179 ----- -3.665 ----- -0.630 RESID 61 (G): 4.309 ----- ----- -3.074 ----- 2.317 RESID 62 (T): -1.419 -0.325 ----- -3.321 ----- 0.217 RESID 63 (I): 0.678 0.191 ----- -2.511 ----- 0.704 RESID 64 (D): -0.974 -0.309 ----- -4.834 ----- 0.553 RESID 65 (F): -1.678 -0.986 ----- -2.752 ----- -0.195 RESID 67 (E): 1.596 -0.434 ----- -1.592 ----- -0.470 RESID 68 (F): 5.536 -0.667 ----- -1.089 ----- 1.132 RESID 69 (L): 0.516 -0.146 ----- -0.867 ----- 1.106 RESID 70 (T): 2.822 -0.254 ----- -1.365 ----- 0.033 RESID 71 (M): 3.212 -0.535 ----- -0.916 ----- -0.443 RESID 72 (M): 0.056 -0.707 ----- -2.110 ----- 0.316 RESID 73 (A): 0.758 -0.370 ----- -1.356 ----- 0.382 RESID 74 (R): -1.500 -0.424 ----- -1.719 ----- -0.160 RESID 75 (K): -1.070 -0.402 ----- -3.749 ----- -0.584 RESID 76 (M): 0.292 -0.094 ----- -5.345 ----- 0.120 RESID 77 (K): 1.644 -0.143 ----- -3.280 ----- -0.750 RESID 78 (D): 0.055 -0.159 ----- -2.843 ----- -0.495 RESID 79 (T): 2.396 0.101 ----- -3.269 ----- -0.036 RESID 80 (D): 0.138 -0.651 ----- -4.479 ----- -0.104 RESID 81 (S): -2.899 -1.063 ----- -0.958 ----- -0.622 RESID 82 (E): 0.569 -0.313 ----- -1.556 ----- 0.434 RESID 83 (E): 0.508 -0.244 ----- -2.361 ----- 0.141 RESID 84 (E): -1.344 -0.727 ----- -1.506 ----- -0.183 RESID 85 (I): 1.665 -0.408 ----- -1.433 ----- 0.501 RESID 86 (R): 4.046 -0.167 ----- -0.456 ----- 0.518 RESID 87 (E): -2.144 -0.262 ----- -2.562 ----- 0.305 RESID 88 (A): -1.114 -0.350 ----- -2.729 ----- 0.029 RESID 89 (F): 0.180 -1.200 ----- -0.079 ----- 0.748 RESID 90 (R): -1.157 -0.119 ----- -1.942 ----- 0.242 RESID 91 (V): -0.145 -0.529 ----- -1.576 ----- -0.236 RESID 92 (F): -2.128 -0.333 ----- -2.341 ----- -0.994 RESID 93 (D): -2.103 -0.219 ----- -4.656 ----- 0.245 RESID 94 (K): 1.817 -0.376 ----- -2.402 ----- -0.931 RESID 95 (D): -3.802 -0.205 ----- -3.185 ----- 0.023 RESID 96 (G): 0.745 ----- ----- -1.165 ----- -0.466 RESID 97 (N): 2.161 0.023 ----- -3.484 ----- 0.021 RESID 98 (G): 5.720 ----- ----- -3.115 ----- 2.871 RESID 99 (Y): 0.519 -0.952 ----- -1.164 ----- 0.634 RESID 100 (I): 3.301 0.034 ----- -1.954 ----- 1.882 RESID 101 (S): 1.421 0.192 ----- -5.194 ----- 0.561 RESID 102 (A): -5.723 -0.669 ----- -0.880 ----- 0.279 RESID 103 (A): -3.387 -0.313 ----- -2.286 ----- 0.499 RESID 104 (E): 3.041 -0.441 ----- -1.536 ----- -0.451 RESID 105 (L): 1.208 -0.373 ----- -0.996 ----- 0.564 RESID 106 (R): -1.443 -0.113 ----- -1.872 ----- 0.967 RESID 107 (H): 1.984 -0.473 ----- -2.215 ----- 0.053 RESID 108 (V): -1.734 -0.307 ----- -2.315 ----- 0.083 RESID 109 (M): 0.713 -0.193 ----- -2.357 ----- 0.265 RESID 110 (T): 0.532 -0.374 ----- -2.389 ----- 0.570 RESID 111 (N): 2.728 -0.289 ----- -2.784 ----- -0.471 RESID 112 (L): 2.126 -0.224 ----- -1.593 ----- 0.016 RESID 113 (G): -0.692 ----- ----- -2.797 ----- -0.310 RESID 114 (E): 0.231 -0.389 ----- -3.320 ----- 0.289 RESID 115 (K): 4.730 0.061 ----- -3.558 ----- -0.093 RESID 116 (L): 1.837 0.103 ----- -4.498 ----- -0.271 RESID 117 (T): 2.238 0.307 ----- -3.032 ----- 1.002 RESID 118 (D): 0.052 -0.211 ----- -2.256 ----- -0.223 RESID 119 (E): 1.185 -0.433 ----- -1.174 ----- 0.977 RESID 120 (E): 2.308 -0.461 ----- -1.696 ----- -0.688 RESID 121 (V): 4.746 -0.322 ----- -1.532 ----- 0.537 RESID 122 (D): -0.217 -0.071 ----- -2.600 ----- -0.101 RESID 123 (E): 1.041 -0.245 ----- -1.905 ----- 0.273 RESID 124 (M): 1.775 -0.530 ----- -1.922 ----- -1.255 RESID 125 (I): -1.380 -0.332 ----- -4.212 ----- -0.096 RESID 126 (R): 1.068 -0.320 ----- -1.720 ----- 0.363 RESID 127 (E): -0.659 -0.473 ----- -1.235 ----- 0.131 RESID 128 (A): -5.745 0.081 ----- -3.035 ----- -0.885 RESID 129 (D): -2.297 -0.175 ----- -2.025 ----- -0.301 RESID 130 (I): 5.626 -0.259 ----- -1.807 ----- 0.183 RESID 131 (D): -1.572 -0.314 ----- -3.110 ----- 0.097 RESID 132 (G): 1.240 ----- ----- -1.467 ----- -0.890 RESID 133 (D): -0.304 -0.212 ----- -2.947 ----- -0.127 RESID 134 (G): 4.153 ----- ----- -2.638 ----- 2.035 RESID 135 (Q): -0.830 0.150 ----- -3.285 ----- 0.357 RESID 136 (V): 9.447 0.188 ----- -1.080 ----- 0.593 RESID 137 (N): 5.947 -0.341 ----- -2.954 ----- 0.022 RESID 138 (Y): 2.117 0.058 ----- 1.157 ----- -0.043 RESID 139 (E): -2.100 -0.610 ----- -1.900 ----- 0.338 RESID 140 (E): 1.101 -0.277 ----- -3.636 ----- -0.010 RESID 141 (F): 5.634 -0.573 ----- -2.416 ----- 0.559 RESID 142 (V): 0.108 -0.857 ----- -0.881 ----- 0.811 RESID 143 (Q): 1.624 -0.376 ----- -2.058 ----- 0.069 RESID 144 (M): 1.653 -0.479 ----- -2.083 ----- -0.844 RESID 145 (M): -0.820 -0.421 ----- -4.030 ----- -0.686 RESID 146 (T): -4.268 0.361 ----- -5.607 ----- -0.071 RESID 147 (A): 1.931 -0.337 ----- -0.729 ----- -0.172 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 144 Average Difference: -0.544 +/- 2.817 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 154 Average Difference: 0.225 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.617 ppm Count: 143 Average Difference: 2.337 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 144 Average Difference: -0.118 +/- 0.649 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 120.020 0.329 RESID 2 (D): HA 4.585 4.585 4.836 -0.251 RESID 2 (D): CA 51.960 51.960 53.899 -1.939 RESID 2 (D): H 8.502 8.502 8.350 0.152 RESID 3 (Q): N 119.648 119.648 120.972 -1.324 RESID 3 (Q): HA 4.212 4.212 4.553 -0.341 RESID 3 (Q): CA 52.735 52.735 55.421 -2.686 RESID 3 (Q): H 8.200 8.200 8.429 -0.229 RESID 4 (L): N 123.025 123.025 125.722 -2.697 RESID 4 (L): HA 4.540 4.540 4.680 -0.140 RESID 4 (L): CA 51.658 51.658 54.874 -3.216 RESID 4 (L): H 8.181 8.181 8.490 -0.309 RESID 5 (T): N 112.894 112.894 114.692 -1.798 RESID 5 (T): HA 4.271 4.271 4.659 -0.388 RESID 5 (T): CA 57.687 57.687 59.879 -2.192 RESID 5 (T): H 8.615 8.615 8.057 0.558 RESID 6 (E): N 120.209 120.209 119.609 0.600 RESID 6 (E): HA 3.797 3.797 3.966 -0.169 RESID 6 (E): CA 57.247 57.247 59.361 -2.114 RESID 6 (E): H 8.882 8.882 8.922 -0.040 RESID 7 (E): N 119.415 119.415 118.039 1.376 RESID 7 (E): HA 3.861 3.861 4.040 -0.179 RESID 7 (E): CA 57.198 57.198 58.742 -1.544 RESID 7 (E): H 8.545 8.545 8.209 0.336 RESID 8 (Q): N 119.809 119.809 116.907 2.902 RESID 8 (Q): HA 3.861 3.861 4.383 -0.522 RESID 8 (Q): CA 55.976 55.976 57.212 -1.236 RESID 8 (Q): H 7.587 7.587 7.588 -0.001 RESID 9 (I): N 119.415 119.415 121.033 -1.618 RESID 9 (I): HA 3.712 3.712 4.002 -0.290 RESID 9 (I): CA 63.796 63.796 63.877 -0.081 RESID 9 (I): H 8.268 8.268 7.565 0.703 RESID 10 (A): N 121.044 121.044 122.140 -1.096 RESID 10 (A): HA 3.925 3.925 4.119 -0.194 RESID 10 (A): CA 52.702 52.702 55.602 -2.900 RESID 10 (A): H 7.840 7.840 8.180 -0.340 RESID 11 (E): N 119.113 119.113 117.272 1.841 RESID 11 (E): HA 3.949 3.949 4.241 -0.292 RESID 11 (E): CA 56.563 56.563 58.483 -1.920 RESID 11 (E): H 7.635 7.635 8.600 -0.965 RESID 12 (F): N 119.662 119.662 118.722 0.940 RESID 12 (F): HA 4.777 4.777 4.568 0.209 RESID 12 (F): CA 56.954 56.954 60.600 -3.646 RESID 12 (F): H 8.446 8.446 7.538 0.908 RESID 13 (K): N 123.557 123.557 119.323 4.234 RESID 13 (K): HA 3.903 3.903 4.712 -0.809 RESID 13 (K): CA 57.296 57.296 58.565 -1.269 RESID 13 (K): H 9.107 9.107 9.019 0.088 RESID 14 (E): N 119.239 119.239 119.515 -0.276 RESID 14 (E): HA 3.949 3.949 4.037 -0.088 RESID 14 (E): CA 56.465 56.465 59.366 -2.901 RESID 14 (E): H 7.652 7.652 8.004 -0.352 RESID 15 (A): N 122.048 122.048 119.448 2.600 RESID 15 (A): HA 3.993 3.993 4.337 -0.344 RESID 15 (A): CA 52.751 52.751 54.173 -1.422 RESID 15 (A): H 7.781 7.781 8.030 -0.249 RESID 16 (F): N 118.962 118.962 119.135 -0.173 RESID 16 (F): HA 3.095 3.095 4.517 -1.422 RESID 16 (F): CA 59.544 59.544 58.697 0.847 RESID 16 (F): H 8.767 8.767 7.692 1.075 RESID 17 (S): N 111.534 111.534 115.590 -4.056 RESID 17 (S): HA 3.883 3.883 4.293 -0.410 RESID 17 (S): CA 58.567 58.567 61.282 -2.715 RESID 17 (S): H 7.828 7.828 8.616 -0.788 RESID 18 (L): N 121.260 121.260 118.977 2.283 RESID 18 (L): HA 3.861 3.861 4.300 -0.439 RESID 18 (L): CA 54.608 54.608 56.554 -1.946 RESID 18 (L): H 7.240 7.240 7.275 -0.035 RESID 19 (F): N 114.235 114.235 113.773 0.462 RESID 19 (F): HA 3.963 3.963 4.130 -0.167 RESID 19 (F): CA 57.247 57.247 59.673 -2.426 RESID 19 (F): H 7.070 7.070 7.523 -0.453 RESID 20 (D): N 115.761 115.761 119.025 -3.264 RESID 20 (D): HA 4.343 4.343 4.668 -0.325 RESID 20 (D): CA 49.476 49.476 53.323 -3.847 RESID 20 (D): H 7.667 7.667 7.485 0.182 RESID 21 (K): N 124.906 124.906 119.692 5.214 RESID 21 (K): HA 3.786 3.786 4.104 -0.318 RESID 21 (K): CA 56.025 56.025 58.139 -2.114 RESID 21 (K): H 7.548 7.548 8.662 -1.114 RESID 22 (D): N 113.609 113.609 119.285 -5.676 RESID 22 (D): HA 4.431 4.431 4.661 -0.230 RESID 22 (D): CA 49.965 49.965 53.710 -3.745 RESID 22 (D): H 7.952 7.952 8.216 -0.264 RESID 23 (G): N 109.369 109.369 109.351 0.018 RESID 23 (G): CA 44.442 44.442 45.931 -1.489 RESID 23 (G): H 7.602 7.602 8.477 -0.875 RESID 24 (D): N 120.643 120.643 120.361 0.282 RESID 24 (D): HA 4.329 4.329 4.565 -0.236 RESID 24 (D): CA 51.040 51.040 54.467 -3.427 RESID 24 (D): H 8.266 8.266 8.507 -0.241 RESID 25 (G): N 113.205 113.205 106.063 7.142 RESID 25 (G): CA 42.683 42.683 45.288 -2.605 RESID 25 (G): H 10.543 10.543 8.204 2.339 RESID 26 (T): N 112.852 112.852 114.331 -1.479 RESID 26 (T): HA 5.140 5.140 4.920 0.220 RESID 26 (T): CA 56.954 56.954 61.692 -4.738 RESID 26 (T): H 8.020 8.020 7.619 0.401 RESID 27 (I): N 127.005 127.005 120.683 6.322 RESID 27 (I): HA 4.670 4.670 4.689 -0.019 RESID 27 (I): CA 57.931 57.931 59.460 -1.529 RESID 27 (I): H 9.689 9.689 8.198 1.491 RESID 28 (T): N 116.439 116.439 114.191 2.248 RESID 28 (T): HA 4.713 4.713 4.456 0.257 RESID 28 (T): CA 56.612 56.612 61.528 -4.916 RESID 28 (T): H 8.275 8.275 8.279 -0.004 RESID 29 (T): N 113.258 113.258 116.491 -3.233 RESID 29 (T): HA 3.612 3.612 3.990 -0.378 RESID 29 (T): CA 63.845 63.845 64.898 -1.053 RESID 29 (T): H 9.057 9.057 8.685 0.372 RESID 30 (K): N 121.230 121.230 116.252 4.978 RESID 30 (K): HA 4.003 4.003 4.206 -0.203 RESID 30 (K): CA 56.465 56.465 58.324 -1.859 RESID 30 (K): H 7.578 7.578 8.049 -0.471 RESID 31 (E): N 122.002 122.002 120.342 1.660 RESID 31 (E): HA 3.840 3.840 4.130 -0.290 RESID 31 (E): CA 57.149 57.149 59.368 -2.219 RESID 31 (E): H 7.712 7.712 7.858 -0.146 RESID 32 (L): N 119.182 119.182 119.244 -0.062 RESID 32 (L): HA 3.925 3.925 4.330 -0.405 RESID 32 (L): CA 55.529 55.529 58.617 -3.088 RESID 32 (L): H 8.520 8.520 7.796 0.724 RESID 33 (G): N 103.688 103.688 105.049 -1.361 RESID 33 (G): CA 45.664 45.664 47.503 -1.839 RESID 33 (G): H 8.384 8.384 8.483 -0.099 RESID 34 (T): N 117.399 117.399 116.907 0.492 RESID 34 (T): HA 3.816 3.816 4.108 -0.292 RESID 34 (T): CA 64.285 64.285 66.541 -2.256 RESID 34 (T): H 7.928 7.928 7.283 0.645 RESID 35 (V): N 120.256 120.256 122.000 -1.744 RESID 35 (V): H 7.091 7.091 7.523 -0.432 RESID 36 (M): N 117.757 117.757 119.082 -1.325 RESID 36 (M): HA 3.861 3.861 3.968 -0.107 RESID 36 (M): CA 57.101 57.101 59.688 -2.587 RESID 36 (M): H 8.321 8.321 8.723 -0.402 RESID 37 (R): N 117.647 117.647 118.493 -0.846 RESID 37 (R): HA 4.654 4.654 3.985 0.669 RESID 37 (R): CA 56.172 56.172 58.936 -2.764 RESID 37 (R): H 8.236 8.236 8.141 0.095 RESID 38 (S): N 118.974 118.974 115.018 3.956 RESID 38 (S): HA 4.074 4.074 4.326 -0.252 RESID 38 (S): CA 59.251 59.251 60.238 -0.987 RESID 38 (S): H 7.874 7.874 7.836 0.038 RESID 39 (L): N 118.804 118.804 119.615 -0.811 RESID 39 (L): HA 4.074 4.074 3.873 0.201 RESID 39 (L): CA 51.333 51.333 55.986 -4.653 RESID 39 (L): H 7.258 7.258 7.751 -0.493 RESID 40 (G): N 104.887 104.887 104.523 0.364 RESID 40 (G): CA 42.878 42.878 44.758 -1.879 RESID 40 (G): H 7.462 7.462 7.754 -0.292 RESID 41 (Q): N 118.032 118.032 121.329 -3.297 RESID 41 (Q): HA 4.390 4.390 4.409 -0.019 RESID 41 (Q): CA 51.187 51.187 54.740 -3.553 RESID 41 (Q): H 7.860 7.860 7.711 0.149 RESID 42 (N): N 115.627 115.627 121.423 -5.796 RESID 42 (N): HA 5.054 5.054 4.955 0.099 RESID 42 (N): CA 48.694 48.694 50.244 -1.550 RESID 42 (N): H 8.566 8.566 8.339 0.227 RESID 44 (T): N 113.553 113.553 114.203 -0.650 RESID 44 (T): HA 4.321 4.321 4.199 0.122 RESID 44 (T): CA 57.638 57.638 62.455 -4.816 RESID 44 (T): H 8.907 8.907 8.153 0.754 RESID 45 (E): N 120.447 120.447 121.044 -0.597 RESID 45 (E): HA 3.817 3.817 3.942 -0.125 RESID 45 (E): CA 57.101 57.101 60.009 -2.908 RESID 45 (E): H 8.654 8.654 8.800 -0.146 RESID 46 (A): N 120.615 120.615 121.335 -0.720 RESID 46 (A): HA 3.925 3.925 4.299 -0.374 RESID 46 (A): CA 52.311 52.311 54.330 -2.019 RESID 46 (A): H 8.137 8.137 8.088 0.049 RESID 47 (E): N 118.078 118.078 117.659 0.419 RESID 47 (E): HA 3.876 3.876 4.148 -0.272 RESID 47 (E): CA 56.270 56.270 58.675 -2.405 RESID 47 (E): H 7.589 7.589 8.455 -0.866 RESID 48 (L): N 120.241 120.241 114.706 5.535 RESID 48 (L): HA 3.927 3.927 4.493 -0.566 RESID 48 (L): CA 55.048 55.048 56.950 -1.902 RESID 48 (L): H 7.868 7.868 7.513 0.355 RESID 49 (Q): N 117.939 117.939 119.870 -1.931 RESID 49 (Q): HA 3.901 3.901 4.114 -0.212 RESID 49 (Q): CA 55.732 55.732 57.915 -2.183 RESID 49 (Q): H 8.031 8.031 7.757 0.274 RESID 50 (D): N 119.284 119.284 119.398 -0.114 RESID 50 (D): HA 4.179 4.179 4.525 -0.346 RESID 50 (D): CA 54.706 54.706 56.572 -1.866 RESID 50 (D): H 8.010 8.010 7.825 0.185 RESID 51 (M): N 119.253 119.253 116.635 2.618 RESID 51 (M): HA 3.923 3.923 4.500 -0.577 RESID 51 (M): CA 56.563 56.563 56.652 -0.089 RESID 51 (M): H 7.609 7.609 7.385 0.224 RESID 52 (I): N 117.584 117.584 117.396 0.188 RESID 52 (I): HA 3.328 3.328 4.028 -0.700 RESID 52 (I): CA 61.890 61.890 61.359 0.531 RESID 52 (I): H 7.514 7.514 7.557 -0.043 RESID 53 (N): N 117.126 117.126 118.705 -1.579 RESID 53 (N): HA 4.222 4.222 4.525 -0.303 RESID 53 (N): CA 53.093 53.093 55.013 -1.920 RESID 53 (N): H 8.418 8.418 8.019 0.399 RESID 54 (E): N 116.395 116.395 117.159 -0.764 RESID 54 (E): HA 3.861 3.861 4.058 -0.197 RESID 54 (E): CA 56.123 56.123 58.503 -2.380 RESID 54 (E): H 7.460 7.460 8.230 -0.770 RESID 55 (V): N 108.622 108.622 115.214 -6.592 RESID 55 (V): HA 3.905 3.905 4.144 -0.239 RESID 55 (V): CA 58.176 58.176 61.697 -3.521 RESID 55 (V): H 7.044 7.044 7.344 -0.300 RESID 56 (D): N 121.492 121.492 120.806 0.686 RESID 56 (D): HA 4.463 4.463 4.289 0.174 RESID 56 (D): CA 50.991 50.991 55.386 -4.396 RESID 56 (D): H 7.560 7.560 7.590 -0.030 RESID 57 (A): N 131.811 131.811 125.155 6.656 RESID 57 (A): HA 4.053 4.053 4.131 -0.078 RESID 57 (A): CA 51.480 51.480 53.643 -2.163 RESID 57 (A): H 8.359 8.359 8.461 -0.102 RESID 58 (D): N 113.609 113.609 116.901 -3.292 RESID 58 (D): HA 4.453 4.453 4.716 -0.263 RESID 58 (D): CA 49.916 49.916 53.577 -3.661 RESID 58 (D): H 7.978 7.978 8.056 -0.078 RESID 59 (G): N 108.143 108.143 108.159 -0.016 RESID 59 (G): CA 44.491 44.491 46.349 -1.858 RESID 59 (G): H 7.424 7.424 8.503 -1.079 RESID 60 (N): N 118.109 118.109 117.157 0.952 RESID 60 (N): HA 4.492 4.492 4.716 -0.224 RESID 60 (N): CA 49.769 49.769 52.886 -3.117 RESID 60 (N): H 7.916 7.916 8.067 -0.151 RESID 61 (G): N 113.247 113.247 107.814 5.433 RESID 61 (G): CA 42.878 42.878 44.972 -2.094 RESID 61 (G): H 10.485 10.485 8.386 2.099 RESID 62 (T): N 108.699 108.699 112.703 -4.004 RESID 62 (T): HA 4.606 4.606 4.318 0.288 RESID 62 (T): CA 56.661 56.661 60.803 -4.142 RESID 62 (T): H 7.511 7.511 7.469 0.042 RESID 63 (I): N 122.717 122.717 126.066 -3.349 RESID 63 (I): HA 4.606 4.606 4.543 0.063 RESID 63 (I): CA 57.101 57.101 60.123 -3.022 RESID 63 (I): H 8.732 8.732 8.038 0.694 RESID 64 (D): N 127.818 127.818 128.835 -1.017 RESID 64 (D): HA 5.075 5.075 5.309 -0.234 RESID 64 (D): CA 49.378 49.378 53.594 -4.216 RESID 64 (D): H 8.707 8.707 8.718 -0.011 RESID 65 (F): N 118.653 118.653 120.157 -1.504 RESID 65 (F): HA 3.861 3.861 3.988 -0.127 RESID 65 (F): CA 60.717 60.717 63.490 -2.773 RESID 65 (F): H 8.847 8.847 9.025 -0.178 RESID 67 (E): N 117.690 117.690 117.796 -0.106 RESID 67 (E): HA 3.861 3.861 4.110 -0.249 RESID 67 (E): CA 56.337 56.337 58.854 -2.517 RESID 67 (E): H 7.948 7.948 7.308 0.640 RESID 68 (F): N 123.348 123.348 117.004 6.344 RESID 68 (F): HA 3.840 3.840 4.364 -0.524 RESID 68 (F): CA 58.727 58.727 59.554 -0.827 RESID 68 (F): H 8.760 8.760 7.140 1.620 RESID 69 (L): N 118.822 118.822 119.338 -0.516 RESID 69 (L): HA 3.801 3.801 3.917 -0.116 RESID 69 (L): CA 55.158 55.158 57.410 -2.252 RESID 69 (L): H 8.400 8.400 6.769 1.631 RESID 70 (T): N 116.379 116.379 113.282 3.097 RESID 70 (T): HA 3.641 3.641 4.029 -0.388 RESID 70 (T): CA 63.843 63.843 65.258 -1.415 RESID 70 (T): H 7.540 7.540 7.393 0.147 RESID 71 (M): N 121.678 121.678 119.712 1.966 RESID 71 (M): HA 3.752 3.752 4.385 -0.633 RESID 71 (M): CA 56.303 56.303 56.538 -0.235 RESID 71 (M): H 7.721 7.721 7.662 0.059 RESID 72 (M): N 116.476 116.476 118.330 -1.854 RESID 72 (M): HA 3.774 3.774 4.457 -0.683 RESID 72 (M): CA 53.307 53.307 58.019 -4.712 RESID 72 (M): H 7.969 7.969 7.670 0.299 RESID 73 (A): N 121.540 121.540 121.665 -0.125 RESID 73 (A): HA 3.880 3.880 4.225 -0.345 RESID 73 (A): CA 52.095 52.095 54.151 -2.056 RESID 73 (A): H 8.059 8.059 7.783 0.276 RESID 74 (R): N 115.761 115.761 116.595 -0.834 RESID 74 (R): HA 3.883 3.883 4.396 -0.513 RESID 74 (R): CA 55.731 55.731 57.089 -1.358 RESID 74 (R): H 7.353 7.353 7.601 -0.248 RESID 75 (K): N 117.213 117.213 118.643 -1.430 RESID 75 (K): HA 3.905 3.905 4.308 -0.403 RESID 75 (K): CA 53.947 53.947 56.751 -2.804 RESID 75 (K): H 7.621 7.621 7.482 0.139 RESID 76 (M): N 117.986 117.986 116.287 1.699 RESID 76 (M): HA 4.212 4.212 4.336 -0.124 RESID 76 (M): CA 53.947 53.947 57.717 -3.770 RESID 76 (M): H 7.779 7.779 7.709 0.070 RESID 77 (K): N 119.979 119.979 117.423 2.556 RESID 77 (K): HA 4.212 4.212 4.369 -0.157 RESID 77 (K): CA 54.283 54.283 56.479 -2.196 RESID 77 (K): H 7.646 7.646 7.696 -0.050 RESID 78 (D): N 119.333 119.333 120.391 -1.058 RESID 78 (D): HA 4.562 4.562 4.670 -0.108 RESID 78 (D): CA 52.061 52.061 53.261 -1.200 RESID 78 (D): H 8.007 8.007 7.815 0.192 RESID 79 (T): N 112.721 112.721 115.997 -3.276 RESID 79 (T): HA 4.625 4.625 4.115 0.510 RESID 79 (T): CA 59.030 59.030 63.611 -4.581 RESID 79 (T): H 7.590 7.590 8.028 -0.438 RESID 80 (D): N 122.829 122.829 120.754 2.075 RESID 80 (D): HA 4.180 4.180 4.612 -0.432 RESID 80 (D): CA 50.850 50.850 54.510 -3.660 RESID 80 (D): H 8.349 8.349 8.315 0.034 RESID 81 (S): N 117.571 117.571 115.219 2.352 RESID 81 (S): HA 3.861 3.861 4.527 -0.666 RESID 81 (S): CA 57.717 57.717 59.031 -1.314 RESID 81 (S): H 8.235 8.235 8.413 -0.178 RESID 82 (E): N 121.904 121.904 121.095 0.809 RESID 82 (E): HA 3.883 3.883 4.121 -0.238 RESID 82 (E): CA 56.707 56.707 59.255 -2.548 RESID 82 (E): H 8.372 8.372 8.589 -0.217 RESID 83 (E): N 119.340 119.340 117.786 1.554 RESID 83 (E): HA 3.883 3.883 4.153 -0.270 RESID 83 (E): CA 56.606 56.606 58.776 -2.170 RESID 83 (E): H 8.036 8.036 7.960 0.076 RESID 84 (E): N 118.279 118.279 119.510 -1.231 RESID 84 (E): HA 3.871 3.871 4.522 -0.651 RESID 84 (E): CA 56.606 56.606 57.808 -1.202 RESID 84 (E): H 8.153 8.153 7.644 0.509 RESID 85 (I): N 120.905 120.905 119.819 1.086 RESID 85 (I): HA 3.584 3.584 3.909 -0.325 RESID 85 (I): CA 63.439 63.439 65.213 -1.774 RESID 85 (I): H 7.910 7.910 7.427 0.483 RESID 86 (R): N 121.722 121.722 117.943 3.779 RESID 86 (R): HA 3.927 3.927 4.365 -0.438 RESID 86 (R): CA 57.515 57.515 59.038 -1.523 RESID 86 (R): H 8.227 8.227 7.887 0.340 RESID 87 (E): N 118.369 118.369 121.115 -2.746 RESID 87 (E): HA 3.861 3.861 4.013 -0.152 RESID 87 (E): CA 56.606 56.606 59.511 -2.905 RESID 87 (E): H 8.156 8.156 7.751 0.405 RESID 88 (A): N 120.389 120.389 120.930 -0.541 RESID 88 (A): HA 3.949 3.949 4.262 -0.313 RESID 88 (A): CA 52.263 52.263 55.262 -2.999 RESID 88 (A): H 7.884 7.884 7.857 0.027 RESID 89 (F): N 118.191 118.191 117.849 0.342 RESID 89 (F): HA 3.115 3.115 4.331 -1.216 RESID 89 (F): CA 59.703 59.703 59.956 -0.253 RESID 89 (F): H 8.446 8.446 7.692 0.754 RESID 90 (R): N 116.070 116.070 118.160 -2.090 RESID 90 (R): HA 3.905 3.905 4.070 -0.165 RESID 90 (R): CA 56.168 56.168 58.639 -2.471 RESID 90 (R): H 7.762 7.762 8.256 -0.494 RESID 91 (V): N 118.202 118.202 117.991 0.211 RESID 91 (V): HA 3.243 3.243 3.851 -0.608 RESID 91 (V): CA 63.357 63.357 64.392 -1.036 RESID 91 (V): H 7.229 7.229 8.089 -0.860 RESID 92 (F): N 113.143 113.143 115.575 -2.432 RESID 92 (F): HA 3.967 3.967 4.178 -0.211 RESID 92 (F): CA 58.029 58.029 60.326 -2.297 RESID 92 (F): H 6.690 6.690 7.266 -0.576 RESID 93 (D): N 116.549 116.549 118.544 -1.995 RESID 93 (D): HA 4.436 4.436 4.509 -0.073 RESID 93 (D): CA 49.525 49.525 54.757 -5.232 RESID 93 (D): H 7.860 7.860 7.586 0.274 RESID 94 (K): N 125.339 125.339 124.029 1.310 RESID 94 (K): HA 3.776 3.776 4.088 -0.312 RESID 94 (K): CA 55.976 55.976 58.538 -2.562 RESID 94 (K): H 7.595 7.595 8.309 -0.714 RESID 95 (D): N 114.015 114.015 118.262 -4.247 RESID 95 (D): HA 4.415 4.415 4.550 -0.135 RESID 95 (D): CA 50.307 50.307 54.205 -3.898 RESID 95 (D): H 8.091 8.091 8.034 0.057 RESID 96 (G): N 109.044 109.044 107.426 1.618 RESID 96 (G): CA 44.344 44.344 45.150 -0.806 RESID 96 (G): H 7.659 7.659 8.144 -0.485 RESID 97 (N): N 119.575 119.575 117.887 1.688 RESID 97 (N): HA 4.500 4.500 4.421 0.079 RESID 97 (N): CA 49.916 49.916 53.169 -3.253 RESID 97 (N): H 8.243 8.243 8.247 -0.004 RESID 98 (G): N 112.392 112.392 106.731 5.661 RESID 98 (G): CA 42.292 42.292 45.804 -3.512 RESID 98 (G): H 10.445 10.445 8.053 2.392 RESID 99 (Y): N 116.256 116.256 117.172 -0.916 RESID 99 (Y): HA 4.841 4.841 5.749 -0.908 RESID 99 (Y): CA 53.582 53.582 53.771 -0.189 RESID 99 (Y): H 7.568 7.568 6.667 0.901 RESID 100 (I): N 127.103 127.103 123.804 3.299 RESID 100 (I): HA 4.457 4.457 4.186 0.271 RESID 100 (I): CA 58.616 58.616 59.202 -0.586 RESID 100 (I): H 9.957 9.957 8.023 1.934 RESID 101 (S): N 123.768 123.768 122.778 0.990 RESID 101 (S): HA 4.711 4.711 4.306 0.405 RESID 101 (S): CA 52.897 52.897 58.372 -5.475 RESID 101 (S): H 8.845 8.845 8.357 0.488 RESID 102 (A): N 122.940 122.940 127.934 -4.994 RESID 102 (A): HA 3.733 3.733 4.456 -0.723 RESID 102 (A): CA 53.093 53.093 53.943 -0.850 RESID 102 (A): H 9.185 9.185 8.769 0.416 RESID 103 (A): N 118.443 118.443 121.561 -3.118 RESID 103 (A): HA 3.861 3.861 4.122 -0.261 RESID 103 (A): CA 52.409 52.409 54.690 -2.281 RESID 103 (A): H 8.132 8.132 7.564 0.568 RESID 104 (E): N 120.268 120.268 117.038 3.230 RESID 104 (E): HA 3.839 3.839 4.558 -0.719 RESID 104 (E): CA 56.563 56.563 58.291 -1.728 RESID 104 (E): H 7.782 7.782 8.447 -0.665 RESID 105 (L): N 121.501 121.501 119.390 2.111 RESID 105 (L): HA 3.962 3.962 4.454 -0.492 RESID 105 (L): CA 55.732 55.732 56.019 -0.287 RESID 105 (L): H 8.231 8.231 7.605 0.626 RESID 106 (R): N 118.625 118.625 120.547 -1.922 RESID 106 (R): HA 3.861 3.861 3.920 -0.059 RESID 106 (R): CA 57.345 57.345 59.227 -1.883 RESID 106 (R): H 8.774 8.774 7.652 1.122 RESID 107 (H): N 119.052 119.052 117.349 1.703 RESID 107 (H): HA 3.876 3.876 4.310 -0.434 RESID 107 (H): CA 56.807 56.807 59.367 -2.560 RESID 107 (H): H 7.946 7.946 8.275 -0.329 RESID 108 (V): N 119.160 119.160 120.684 -1.524 RESID 108 (V): HA 3.442 3.442 3.759 -0.317 RESID 108 (V): CA 64.285 64.285 66.251 -1.966 RESID 108 (V): H 7.713 7.713 7.599 0.114 RESID 109 (M): N 115.318 115.318 113.459 1.859 RESID 109 (M): HA 4.139 4.139 4.341 -0.202 RESID 109 (M): CA 54.461 54.461 57.065 -2.603 RESID 109 (M): H 8.130 8.130 7.928 0.202 RESID 110 (T): N 116.846 116.846 116.045 0.801 RESID 110 (T): HA 3.879 3.879 4.179 -0.300 RESID 110 (T): CA 63.845 63.845 66.426 -2.581 RESID 110 (T): H 8.515 8.515 8.202 0.313 RESID 111 (N): N 123.887 123.887 120.860 3.027 RESID 111 (N): HA 4.202 4.202 4.479 -0.277 RESID 111 (N): CA 53.093 53.093 55.559 -2.466 RESID 111 (N): H 7.877 7.877 8.259 -0.382 RESID 112 (L): N 118.372 118.372 116.309 2.063 RESID 112 (L): HA 4.124 4.124 4.329 -0.205 RESID 112 (L): CA 52.653 52.653 54.210 -1.557 RESID 112 (L): H 7.672 7.672 7.613 0.059 RESID 113 (G): N 106.860 106.860 107.543 -0.683 RESID 113 (G): CA 42.536 42.536 44.946 -2.410 RESID 113 (G): H 7.704 7.704 7.904 -0.200 RESID 114 (E): N 120.133 120.133 120.367 -0.234 RESID 114 (E): HA 4.168 4.168 4.579 -0.411 RESID 114 (E): CA 52.067 52.067 54.824 -2.757 RESID 114 (E): H 7.871 7.871 7.865 0.006 RESID 115 (K): N 124.987 124.987 121.086 3.901 RESID 115 (K): HA 4.223 4.223 4.378 -0.155 RESID 115 (K): CA 52.848 52.848 56.365 -3.517 RESID 115 (K): H 8.494 8.494 8.537 -0.043 RESID 116 (L): N 124.868 124.868 120.660 4.208 RESID 116 (L): HA 4.244 4.244 4.856 -0.612 RESID 116 (L): CA 51.089 51.089 54.068 -2.979 RESID 116 (L): H 7.978 7.978 7.477 0.501 RESID 117 (T): N 114.337 114.337 111.822 2.515 RESID 117 (T): HA 4.611 4.611 4.656 -0.045 RESID 117 (T): CA 57.834 57.834 59.427 -1.593 RESID 117 (T): H 9.129 9.129 8.042 1.087 RESID 118 (D): N 120.881 120.881 120.601 0.280 RESID 118 (D): HA 4.031 4.031 4.231 -0.200 RESID 118 (D): CA 55.243 55.243 57.535 -2.292 RESID 118 (D): H 8.767 8.767 8.916 -0.149 RESID 119 (E): N 119.298 119.298 118.382 0.916 RESID 119 (E): HA 3.927 3.927 4.073 -0.146 RESID 119 (E): CA 57.149 57.149 58.852 -1.703 RESID 119 (E): H 8.521 8.521 7.568 0.953 RESID 120 (E): N 120.118 120.118 116.661 3.457 RESID 120 (E): HA 3.847 3.847 4.339 -0.492 RESID 120 (E): CA 56.319 56.319 58.019 -1.700 RESID 120 (E): H 7.577 7.577 7.829 -0.252 RESID 121 (V): N 122.079 122.079 120.730 1.349 RESID 121 (V): HA 3.423 3.423 3.808 -0.385 RESID 121 (V): CA 64.090 64.090 65.515 -1.425 RESID 121 (V): H 7.852 7.852 7.515 0.337 RESID 122 (D): N 120.225 120.225 120.934 -0.709 RESID 122 (D): HA 4.170 4.170 4.313 -0.143 RESID 122 (D): CA 54.901 54.901 57.513 -2.612 RESID 122 (D): H 7.882 7.882 8.101 -0.219 RESID 123 (E): N 119.175 119.175 118.534 0.641 RESID 123 (E): HA 3.796 3.796 4.071 -0.275 RESID 123 (E): CA 56.612 56.612 58.240 -1.628 RESID 123 (E): H 7.814 7.814 7.602 0.212 RESID 124 (M): N 119.067 119.067 116.169 2.898 RESID 124 (M): HA 3.818 3.818 4.288 -0.470 RESID 124 (M): CA 56.905 56.905 58.552 -1.647 RESID 124 (M): H 7.431 7.431 8.052 -0.621 RESID 125 (I): N 118.171 118.171 119.862 -1.691 RESID 125 (I): HA 3.380 3.380 3.695 -0.315 RESID 125 (I): CA 60.131 60.131 64.589 -4.458 RESID 125 (I): H 7.710 7.710 7.506 0.204 RESID 126 (R): N 117.910 117.910 116.306 1.604 RESID 126 (R): HA 3.883 3.883 4.146 -0.263 RESID 126 (R): CA 56.673 56.673 57.666 -0.994 RESID 126 (R): H 7.951 7.951 7.650 0.301 RESID 127 (E): N 117.507 117.507 117.527 -0.020 RESID 127 (E): HA 3.861 3.861 4.298 -0.437 RESID 127 (E): CA 56.319 56.319 58.049 -1.730 RESID 127 (E): H 7.600 7.600 7.573 0.027 RESID 128 (A): N 116.595 116.595 120.709 -4.114 RESID 128 (A): HA 4.500 4.500 4.449 0.051 RESID 128 (A): CA 48.205 48.205 51.140 -2.935 RESID 128 (A): H 7.171 7.171 7.550 -0.379 RESID 129 (D): N 118.048 118.048 119.950 -1.902 RESID 129 (D): HA 4.351 4.351 4.497 -0.146 RESID 129 (D): CA 51.822 51.822 54.719 -2.897 RESID 129 (D): H 7.830 7.830 8.020 -0.190 RESID 130 (I): N 128.000 128.000 123.568 4.432 RESID 130 (I): HA 3.797 3.797 4.004 -0.207 RESID 130 (I): CA 60.522 60.522 63.013 -2.491 RESID 130 (I): H 8.140 8.140 8.016 0.124 RESID 131 (D): N 116.678 116.678 118.366 -1.688 RESID 131 (D): HA 4.343 4.343 4.645 -0.302 RESID 131 (D): CA 51.187 51.187 54.270 -3.083 RESID 131 (D): H 8.188 8.188 8.303 -0.115 RESID 132 (G): N 108.469 108.469 107.989 0.480 RESID 132 (G): CA 44.638 44.638 46.168 -1.530 RESID 132 (G): H 7.551 7.551 8.262 -0.711 RESID 133 (D): N 120.377 120.377 120.443 -0.066 RESID 133 (D): HA 4.329 4.329 4.593 -0.264 RESID 133 (D): CA 50.942 50.942 53.466 -2.524 RESID 133 (D): H 8.211 8.211 7.960 0.251 RESID 134 (G): N 112.182 112.182 105.973 6.209 RESID 134 (G): CA 43.122 43.122 45.510 -2.388 RESID 134 (G): H 9.933 9.933 8.049 1.884 RESID 135 (Q): N 115.288 115.288 117.061 -1.773 RESID 135 (Q): HA 4.844 4.844 4.543 0.301 RESID 135 (Q): CA 50.454 50.454 54.355 -3.901 RESID 135 (Q): H 7.840 7.840 7.534 0.306 RESID 136 (V): N 125.238 125.238 117.050 8.188 RESID 136 (V): HA 5.139 5.139 4.305 0.834 RESID 136 (V): CA 58.713 58.713 61.749 -3.037 RESID 136 (V): H 8.977 8.977 8.467 0.510 RESID 137 (N): N 129.014 129.014 126.010 3.004 RESID 137 (N): HA 5.156 5.156 5.358 -0.202 RESID 137 (N): CA 48.352 48.352 53.178 -4.826 RESID 137 (N): H 9.391 9.391 8.282 1.109 RESID 138 (Y): N 118.562 118.562 116.626 1.936 RESID 138 (Y): HA 4.277 4.277 4.658 -0.381 RESID 138 (Y): CA 59.669 59.669 60.683 -1.014 RESID 138 (Y): H 8.153 8.153 8.537 -0.384 RESID 139 (E): N 118.555 118.555 118.782 -0.227 RESID 139 (E): HA 3.511 3.511 4.111 -0.600 RESID 139 (E): CA 57.540 57.540 58.524 -0.984 RESID 139 (E): H 7.985 7.985 8.066 -0.081 RESID 140 (E): N 119.774 119.774 116.933 2.841 RESID 140 (E): HA 3.774 3.774 4.200 -0.426 RESID 140 (E): CA 56.025 56.025 58.603 -2.578 RESID 140 (E): H 8.665 8.665 7.757 0.908 RESID 141 (F): N 124.147 124.147 117.398 6.749 RESID 141 (F): HA 3.627 3.627 4.655 -1.028 RESID 141 (F): CA 59.447 59.447 59.342 0.105 RESID 141 (F): H 8.520 8.520 7.614 0.906 RESID 142 (V): N 119.144 119.144 120.023 -0.879 RESID 142 (V): HA 2.947 2.947 3.134 -0.187 RESID 142 (V): CA 64.432 64.432 64.481 -0.049 RESID 142 (V): H 8.642 8.642 6.582 2.060 RESID 143 (Q): N 120.173 120.173 118.358 1.815 RESID 143 (Q): HA 3.726 3.726 4.044 -0.318 RESID 143 (Q): CA 56.514 56.514 58.702 -2.188 RESID 143 (Q): H 7.795 7.795 7.760 0.035 RESID 144 (M): N 118.573 118.573 116.590 1.983 RESID 144 (M): HA 3.832 3.832 4.373 -0.541 RESID 144 (M): CA 55.683 55.683 57.250 -1.567 RESID 144 (M): H 7.401 7.401 7.839 -0.438 RESID 145 (M): N 114.177 114.177 115.204 -1.027 RESID 145 (M): HA 3.905 3.905 4.477 -0.572 RESID 145 (M): CA 53.630 53.630 58.083 -4.453 RESID 145 (M): H 7.531 7.531 7.966 -0.435 RESID 146 (T): N 109.158 109.158 112.791 -3.633 RESID 146 (T): HA 4.587 4.587 4.367 0.220 RESID 146 (T): CA 59.251 59.251 63.279 -4.028 RESID 146 (T): H 7.587 7.587 7.398 0.189 RESID 147 (A): N 126.868 126.868 123.637 3.231 RESID 147 (A): HA 4.095 4.095 4.379 -0.284 RESID 147 (A): CA 50.307 50.307 52.419 -2.112 RESID 147 (A): H 7.381 7.381 7.371 0.010 N HA C CA CB H RESID 3 (Q): -1.324 -0.341 ----- -2.686 ----- -0.229 RESID 4 (L): -2.697 -0.140 ----- -3.216 ----- -0.309 RESID 5 (T): -1.798 -0.388 ----- -2.192 ----- 0.558 RESID 6 (E): 0.600 -0.169 ----- -2.114 ----- -0.040 RESID 7 (E): 1.376 -0.179 ----- -1.544 ----- 0.336 RESID 8 (Q): 2.902 -0.522 ----- -1.236 ----- -0.001 RESID 9 (I): -1.618 -0.290 ----- -0.081 ----- 0.703 RESID 10 (A): -1.096 -0.194 ----- -2.900 ----- -0.340 RESID 11 (E): 1.841 -0.292 ----- -1.920 ----- -0.965 RESID 12 (F): 0.940 0.209 ----- -3.646 ----- 0.908 RESID 13 (K): 4.234 -0.809 ----- -1.269 ----- 0.088 RESID 14 (E): -0.276 -0.088 ----- -2.901 ----- -0.352 RESID 15 (A): 2.600 -0.344 ----- -1.422 ----- -0.249 RESID 16 (F): -0.173 -1.422 ----- 0.847 ----- 1.075 RESID 17 (S): -4.056 -0.410 ----- -2.715 ----- -0.788 RESID 18 (L): 2.283 -0.439 ----- -1.946 ----- -0.035 RESID 19 (F): 0.462 -0.167 ----- -2.426 ----- -0.453 RESID 20 (D): -3.264 -0.325 ----- -3.847 ----- 0.182 RESID 21 (K): 5.214 -0.318 ----- -2.114 ----- -1.114 RESID 22 (D): -5.676 -0.230 ----- -3.745 ----- -0.264 RESID 23 (G): 0.018 ----- ----- -1.489 ----- -0.875 RESID 24 (D): 0.282 -0.236 ----- -3.427 ----- -0.241 RESID 25 (G): 7.142 ----- ----- -2.605 ----- 2.339 RESID 26 (T): -1.479 0.220 ----- -4.738 ----- 0.401 RESID 27 (I): 6.322 -0.019 ----- -1.529 ----- 1.491 RESID 28 (T): 2.248 0.257 ----- -4.916 ----- -0.004 RESID 29 (T): -3.233 -0.378 ----- -1.053 ----- 0.372 RESID 30 (K): 4.978 -0.203 ----- -1.859 ----- -0.471 RESID 31 (E): 1.660 -0.290 ----- -2.219 ----- -0.146 RESID 32 (L): -0.062 -0.405 ----- -3.088 ----- 0.724 RESID 33 (G): -1.361 ----- ----- -1.839 ----- -0.099 RESID 34 (T): 0.492 -0.292 ----- -2.256 ----- 0.645 RESID 35 (V): -1.744 ----- ----- ----- ----- -0.432 RESID 36 (M): -1.325 -0.107 ----- -2.587 ----- -0.402 RESID 37 (R): -0.846 0.669 ----- -2.764 ----- 0.095 RESID 38 (S): 3.956 -0.252 ----- -0.987 ----- 0.038 RESID 39 (L): -0.811 0.201 ----- -4.653 ----- -0.493 RESID 40 (G): 0.364 ----- ----- -1.879 ----- -0.292 RESID 41 (Q): -3.297 -0.019 ----- -3.553 ----- 0.149 RESID 42 (N): -5.796 0.099 ----- -1.550 ----- 0.227 RESID 44 (T): -0.650 0.122 ----- -4.816 ----- 0.754 RESID 45 (E): -0.597 -0.125 ----- -2.908 ----- -0.146 RESID 46 (A): -0.720 -0.374 ----- -2.019 ----- 0.049 RESID 47 (E): 0.419 -0.272 ----- -2.405 ----- -0.866 RESID 48 (L): 5.535 -0.566 ----- -1.902 ----- 0.355 RESID 49 (Q): -1.931 -0.212 ----- -2.183 ----- 0.274 RESID 50 (D): -0.114 -0.346 ----- -1.866 ----- 0.185 RESID 51 (M): 2.618 -0.577 ----- -0.089 ----- 0.224 RESID 52 (I): 0.188 -0.700 ----- 0.531 ----- -0.043 RESID 53 (N): -1.579 -0.303 ----- -1.920 ----- 0.399 RESID 54 (E): -0.764 -0.197 ----- -2.380 ----- -0.770 RESID 55 (V): -6.592 -0.239 ----- -3.521 ----- -0.300 RESID 56 (D): 0.686 0.174 ----- -4.396 ----- -0.030 RESID 57 (A): 6.656 -0.078 ----- -2.163 ----- -0.102 RESID 58 (D): -3.292 -0.263 ----- -3.661 ----- -0.078 RESID 59 (G): -0.016 ----- ----- -1.858 ----- -1.079 RESID 60 (N): 0.952 -0.224 ----- -3.117 ----- -0.151 RESID 61 (G): 5.433 ----- ----- -2.094 ----- 2.099 RESID 62 (T): -4.004 0.288 ----- -4.142 ----- 0.042 RESID 63 (I): -3.349 0.063 ----- -3.022 ----- 0.694 RESID 64 (D): -1.017 -0.234 ----- -4.216 ----- -0.011 RESID 65 (F): -1.504 -0.127 ----- -2.773 ----- -0.178 RESID 67 (E): -0.106 -0.249 ----- -2.517 ----- 0.640 RESID 68 (F): 6.344 -0.524 ----- -0.827 ----- 1.620 RESID 69 (L): -0.516 -0.116 ----- -2.252 ----- 1.631 RESID 70 (T): 3.097 -0.388 ----- -1.415 ----- 0.147 RESID 71 (M): 1.966 -0.633 ----- -0.235 ----- 0.059 RESID 72 (M): -1.854 -0.683 ----- -4.712 ----- 0.299 RESID 73 (A): -0.125 -0.345 ----- -2.056 ----- 0.276 RESID 74 (R): -0.834 -0.513 ----- -1.358 ----- -0.248 RESID 75 (K): -1.430 -0.403 ----- -2.804 ----- 0.139 RESID 76 (M): 1.699 -0.124 ----- -3.770 ----- 0.070 RESID 77 (K): 2.556 -0.157 ----- -2.196 ----- -0.050 RESID 78 (D): -1.058 -0.108 ----- -1.200 ----- 0.192 RESID 79 (T): -3.276 0.510 ----- -4.581 ----- -0.438 RESID 80 (D): 2.075 -0.432 ----- -3.660 ----- 0.034 RESID 81 (S): 2.352 -0.666 ----- -1.314 ----- -0.178 RESID 82 (E): 0.809 -0.238 ----- -2.548 ----- -0.217 RESID 83 (E): 1.554 -0.270 ----- -2.170 ----- 0.076 RESID 84 (E): -1.231 -0.651 ----- -1.202 ----- 0.509 RESID 85 (I): 1.086 -0.325 ----- -1.774 ----- 0.483 RESID 86 (R): 3.779 -0.438 ----- -1.523 ----- 0.340 RESID 87 (E): -2.746 -0.152 ----- -2.905 ----- 0.405 RESID 88 (A): -0.541 -0.313 ----- -2.999 ----- 0.027 RESID 89 (F): 0.342 -1.216 ----- -0.253 ----- 0.754 RESID 90 (R): -2.090 -0.165 ----- -2.471 ----- -0.494 RESID 91 (V): 0.211 -0.608 ----- -1.036 ----- -0.860 RESID 92 (F): -2.432 -0.211 ----- -2.297 ----- -0.576 RESID 93 (D): -1.995 -0.073 ----- -5.232 ----- 0.274 RESID 94 (K): 1.310 -0.312 ----- -2.562 ----- -0.714 RESID 95 (D): -4.247 -0.135 ----- -3.898 ----- 0.057 RESID 96 (G): 1.618 ----- ----- -0.806 ----- -0.485 RESID 97 (N): 1.688 0.079 ----- -3.253 ----- -0.004 RESID 98 (G): 5.661 ----- ----- -3.512 ----- 2.392 RESID 99 (Y): -0.916 -0.908 ----- -0.189 ----- 0.901 RESID 100 (I): 3.299 0.271 ----- -0.586 ----- 1.934 RESID 101 (S): 0.990 0.405 ----- -5.475 ----- 0.488 RESID 102 (A): -4.994 -0.723 ----- -0.850 ----- 0.416 RESID 103 (A): -3.118 -0.261 ----- -2.281 ----- 0.568 RESID 104 (E): 3.230 -0.719 ----- -1.728 ----- -0.665 RESID 105 (L): 2.111 -0.492 ----- -0.287 ----- 0.626 RESID 106 (R): -1.922 -0.059 ----- -1.883 ----- 1.122 RESID 107 (H): 1.703 -0.434 ----- -2.560 ----- -0.329 RESID 108 (V): -1.524 -0.317 ----- -1.966 ----- 0.114 RESID 109 (M): 1.859 -0.202 ----- -2.603 ----- 0.202 RESID 110 (T): 0.801 -0.300 ----- -2.581 ----- 0.313 RESID 111 (N): 3.027 -0.277 ----- -2.466 ----- -0.382 RESID 112 (L): 2.063 -0.205 ----- -1.557 ----- 0.059 RESID 113 (G): -0.683 ----- ----- -2.410 ----- -0.200 RESID 114 (E): -0.234 -0.411 ----- -2.757 ----- 0.006 RESID 115 (K): 3.901 -0.155 ----- -3.517 ----- -0.043 RESID 116 (L): 4.208 -0.612 ----- -2.979 ----- 0.501 RESID 117 (T): 2.515 -0.045 ----- -1.593 ----- 1.087 RESID 118 (D): 0.280 -0.200 ----- -2.292 ----- -0.149 RESID 119 (E): 0.916 -0.146 ----- -1.703 ----- 0.953 RESID 120 (E): 3.457 -0.492 ----- -1.700 ----- -0.252 RESID 121 (V): 1.349 -0.385 ----- -1.425 ----- 0.337 RESID 122 (D): -0.709 -0.143 ----- -2.612 ----- -0.219 RESID 123 (E): 0.641 -0.275 ----- -1.628 ----- 0.212 RESID 124 (M): 2.898 -0.470 ----- -1.647 ----- -0.621 RESID 125 (I): -1.691 -0.315 ----- -4.458 ----- 0.204 RESID 126 (R): 1.604 -0.263 ----- -0.994 ----- 0.301 RESID 127 (E): -0.020 -0.437 ----- -1.730 ----- 0.027 RESID 128 (A): -4.114 0.051 ----- -2.935 ----- -0.379 RESID 129 (D): -1.902 -0.146 ----- -2.897 ----- -0.190 RESID 130 (I): 4.432 -0.207 ----- -2.491 ----- 0.124 RESID 131 (D): -1.688 -0.302 ----- -3.083 ----- -0.115 RESID 132 (G): 0.480 ----- ----- -1.530 ----- -0.711 RESID 133 (D): -0.066 -0.264 ----- -2.524 ----- 0.251 RESID 134 (G): 6.209 ----- ----- -2.388 ----- 1.884 RESID 135 (Q): -1.773 0.301 ----- -3.901 ----- 0.306 RESID 136 (V): 8.188 0.834 ----- -3.037 ----- 0.510 RESID 137 (N): 3.004 -0.202 ----- -4.826 ----- 1.109 RESID 138 (Y): 1.936 -0.381 ----- -1.014 ----- -0.384 RESID 139 (E): -0.227 -0.600 ----- -0.984 ----- -0.081 RESID 140 (E): 2.841 -0.426 ----- -2.578 ----- 0.908 RESID 141 (F): 6.749 -1.028 ----- 0.105 ----- 0.906 RESID 142 (V): -0.879 -0.187 ----- -0.049 ----- 2.060 RESID 143 (Q): 1.815 -0.318 ----- -2.188 ----- 0.035 RESID 144 (M): 1.983 -0.541 ----- -1.567 ----- -0.438 RESID 145 (M): -1.027 -0.572 ----- -4.453 ----- -0.435 RESID 146 (T): -3.633 0.220 ----- -4.028 ----- 0.189 RESID 147 (A): 3.231 -0.284 ----- -2.112 ----- 0.010 DATA CS_STAT_INFO N RMS: 2.836 ppm Count: 144 Average Difference: -0.479 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 154 Average Difference: 0.214 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.642 ppm Count: 143 Average Difference: 2.344 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 144 Average Difference: -0.156 +/- 0.654 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 120.482 -0.133 RESID 2 (D): HA 4.585 4.585 4.789 -0.204 RESID 2 (D): CA 51.960 51.960 54.041 -2.081 RESID 2 (D): H 8.502 8.502 8.328 0.174 RESID 3 (Q): N 119.648 119.648 120.972 -1.324 RESID 3 (Q): HA 4.212 4.212 4.593 -0.381 RESID 3 (Q): CA 52.735 52.735 55.132 -2.397 RESID 3 (Q): H 8.200 8.200 8.503 -0.303 RESID 4 (L): N 123.025 123.025 121.888 1.137 RESID 4 (L): HA 4.540 4.540 5.280 -0.740 RESID 4 (L): CA 51.658 51.658 54.332 -2.674 RESID 4 (L): H 8.181 8.181 8.396 -0.215 RESID 5 (T): N 112.894 112.894 117.636 -4.742 RESID 5 (T): HA 4.271 4.271 4.556 -0.285 RESID 5 (T): CA 57.687 57.687 60.467 -2.780 RESID 5 (T): H 8.615 8.615 8.041 0.574 RESID 6 (E): N 120.209 120.209 120.449 -0.240 RESID 6 (E): HA 3.797 3.797 3.994 -0.197 RESID 6 (E): CA 57.247 57.247 59.129 -1.881 RESID 6 (E): H 8.882 8.882 8.722 0.160 RESID 7 (E): N 119.415 119.415 119.034 0.381 RESID 7 (E): HA 3.861 3.861 4.104 -0.243 RESID 7 (E): CA 57.198 57.198 58.975 -1.777 RESID 7 (E): H 8.545 8.545 8.519 0.026 RESID 8 (Q): N 119.809 119.809 117.684 2.125 RESID 8 (Q): HA 3.861 3.861 4.218 -0.357 RESID 8 (Q): CA 55.976 55.976 58.113 -2.137 RESID 8 (Q): H 7.587 7.587 7.803 -0.216 RESID 9 (I): N 119.415 119.415 119.376 0.039 RESID 9 (I): HA 3.712 3.712 3.996 -0.284 RESID 9 (I): CA 63.796 63.796 64.334 -0.538 RESID 9 (I): H 8.268 8.268 7.546 0.722 RESID 10 (A): N 121.044 121.044 121.850 -0.806 RESID 10 (A): HA 3.925 3.925 4.153 -0.228 RESID 10 (A): CA 52.702 52.702 55.109 -2.407 RESID 10 (A): H 7.840 7.840 7.948 -0.108 RESID 11 (E): N 119.113 119.113 117.772 1.341 RESID 11 (E): HA 3.949 3.949 4.529 -0.580 RESID 11 (E): CA 56.563 56.563 58.139 -1.576 RESID 11 (E): H 7.635 7.635 7.948 -0.313 RESID 12 (F): N 119.662 119.662 119.113 0.549 RESID 12 (F): HA 4.777 4.777 4.600 0.177 RESID 12 (F): CA 56.954 56.954 60.295 -3.341 RESID 12 (F): H 8.446 8.446 7.597 0.849 RESID 13 (K): N 123.557 123.557 119.540 4.017 RESID 13 (K): HA 3.903 3.903 4.757 -0.854 RESID 13 (K): CA 57.296 57.296 58.681 -1.385 RESID 13 (K): H 9.107 9.107 8.525 0.582 RESID 14 (E): N 119.239 119.239 119.110 0.129 RESID 14 (E): HA 3.949 3.949 4.152 -0.203 RESID 14 (E): CA 56.465 56.465 59.184 -2.719 RESID 14 (E): H 7.652 7.652 8.095 -0.443 RESID 15 (A): N 122.048 122.048 119.335 2.713 RESID 15 (A): HA 3.993 3.993 4.459 -0.466 RESID 15 (A): CA 52.751 52.751 53.854 -1.103 RESID 15 (A): H 7.781 7.781 8.018 -0.237 RESID 16 (F): N 118.962 118.962 119.796 -0.834 RESID 16 (F): HA 3.095 3.095 4.388 -1.293 RESID 16 (F): CA 59.544 59.544 59.622 -0.078 RESID 16 (F): H 8.767 8.767 7.958 0.809 RESID 17 (S): N 111.534 111.534 114.748 -3.214 RESID 17 (S): HA 3.883 3.883 4.288 -0.405 RESID 17 (S): CA 58.567 58.567 61.631 -3.064 RESID 17 (S): H 7.828 7.828 8.512 -0.684 RESID 18 (L): N 121.260 121.260 118.511 2.749 RESID 18 (L): HA 3.861 3.861 4.120 -0.259 RESID 18 (L): CA 54.608 54.608 56.340 -1.732 RESID 18 (L): H 7.240 7.240 7.283 -0.043 RESID 19 (F): N 114.235 114.235 112.691 1.544 RESID 19 (F): HA 3.963 3.963 4.264 -0.301 RESID 19 (F): CA 57.247 57.247 58.084 -0.837 RESID 19 (F): H 7.070 7.070 7.276 -0.206 RESID 20 (D): N 115.761 115.761 119.555 -3.794 RESID 20 (D): HA 4.343 4.343 4.813 -0.470 RESID 20 (D): CA 49.476 49.476 52.842 -3.366 RESID 20 (D): H 7.667 7.667 7.526 0.141 RESID 21 (K): N 124.906 124.906 123.978 0.928 RESID 21 (K): HA 3.786 3.786 4.139 -0.353 RESID 21 (K): CA 56.025 56.025 58.274 -2.249 RESID 21 (K): H 7.548 7.548 8.444 -0.896 RESID 22 (D): N 113.609 113.609 117.077 -3.468 RESID 22 (D): HA 4.431 4.431 4.734 -0.303 RESID 22 (D): CA 49.965 49.965 53.162 -3.197 RESID 22 (D): H 7.952 7.952 7.813 0.139 RESID 23 (G): N 109.369 109.369 109.672 -0.303 RESID 23 (G): CA 44.442 44.442 45.739 -1.297 RESID 23 (G): H 7.602 7.602 8.388 -0.786 RESID 24 (D): N 120.643 120.643 121.218 -0.575 RESID 24 (D): HA 4.329 4.329 4.667 -0.338 RESID 24 (D): CA 51.040 51.040 54.449 -3.409 RESID 24 (D): H 8.266 8.266 8.223 0.043 RESID 25 (G): N 113.205 113.205 107.117 6.088 RESID 25 (G): CA 42.683 42.683 45.285 -2.602 RESID 25 (G): H 10.543 10.543 8.031 2.512 RESID 26 (T): N 112.852 112.852 115.168 -2.316 RESID 26 (T): HA 5.140 5.140 5.796 -0.656 RESID 26 (T): CA 56.954 56.954 61.143 -4.189 RESID 26 (T): H 8.020 8.020 7.532 0.488 RESID 27 (I): N 127.005 127.005 120.909 6.096 RESID 27 (I): HA 4.670 4.670 4.626 0.044 RESID 27 (I): CA 57.931 57.931 59.389 -1.458 RESID 27 (I): H 9.689 9.689 8.381 1.308 RESID 28 (T): N 116.439 116.439 113.576 2.863 RESID 28 (T): HA 4.713 4.713 4.515 0.198 RESID 28 (T): CA 56.612 56.612 61.113 -4.501 RESID 28 (T): H 8.275 8.275 8.638 -0.363 RESID 29 (T): N 113.258 113.258 116.653 -3.395 RESID 29 (T): HA 3.612 3.612 4.059 -0.447 RESID 29 (T): CA 63.845 63.845 64.413 -0.568 RESID 29 (T): H 9.057 9.057 8.743 0.314 RESID 30 (K): N 121.230 121.230 118.408 2.822 RESID 30 (K): HA 4.003 4.003 4.243 -0.240 RESID 30 (K): CA 56.465 56.465 57.972 -1.507 RESID 30 (K): H 7.578 7.578 7.954 -0.376 RESID 31 (E): N 122.002 122.002 118.532 3.470 RESID 31 (E): HA 3.840 3.840 4.167 -0.327 RESID 31 (E): CA 57.149 57.149 58.112 -0.963 RESID 31 (E): H 7.712 7.712 7.613 0.099 RESID 32 (L): N 119.182 119.182 119.873 -0.691 RESID 32 (L): HA 3.925 3.925 4.318 -0.393 RESID 32 (L): CA 55.529 55.529 58.047 -2.518 RESID 32 (L): H 8.520 8.520 7.722 0.798 RESID 33 (G): N 103.688 103.688 103.784 -0.096 RESID 33 (G): CA 45.664 45.664 47.033 -1.369 RESID 33 (G): H 8.384 8.384 8.281 0.103 RESID 34 (T): N 117.399 117.399 118.544 -1.145 RESID 34 (T): HA 3.816 3.816 4.052 -0.236 RESID 34 (T): CA 64.285 64.285 66.086 -1.801 RESID 34 (T): H 7.928 7.928 7.486 0.442 RESID 35 (V): N 120.256 120.256 120.882 -0.626 RESID 35 (V): H 7.091 7.091 7.343 -0.252 RESID 36 (M): N 117.757 117.757 119.401 -1.644 RESID 36 (M): HA 3.861 3.861 4.230 -0.369 RESID 36 (M): CA 57.101 57.101 57.219 -0.118 RESID 36 (M): H 8.321 8.321 8.423 -0.102 RESID 37 (R): N 117.647 117.647 119.067 -1.420 RESID 37 (R): HA 4.654 4.654 4.019 0.635 RESID 37 (R): CA 56.172 56.172 59.065 -2.893 RESID 37 (R): H 8.236 8.236 8.079 0.157 RESID 38 (S): N 118.974 118.974 113.751 5.223 RESID 38 (S): HA 4.074 4.074 4.307 -0.233 RESID 38 (S): CA 59.251 59.251 60.104 -0.853 RESID 38 (S): H 7.874 7.874 7.749 0.125 RESID 39 (L): N 118.804 118.804 120.589 -1.785 RESID 39 (L): HA 4.074 4.074 4.032 0.042 RESID 39 (L): CA 51.333 51.333 55.864 -4.532 RESID 39 (L): H 7.258 7.258 7.482 -0.224 RESID 40 (G): N 104.887 104.887 105.561 -0.674 RESID 40 (G): CA 42.878 42.878 45.156 -2.278 RESID 40 (G): H 7.462 7.462 7.827 -0.365 RESID 41 (Q): N 118.032 118.032 120.502 -2.470 RESID 41 (Q): HA 4.390 4.390 4.479 -0.089 RESID 41 (Q): CA 51.187 51.187 54.575 -3.388 RESID 41 (Q): H 7.860 7.860 7.693 0.167 RESID 42 (N): N 115.627 115.627 122.035 -6.408 RESID 42 (N): HA 5.054 5.054 4.973 0.081 RESID 42 (N): CA 48.694 48.694 50.275 -1.581 RESID 42 (N): H 8.566 8.566 8.519 0.047 RESID 44 (T): N 113.553 113.553 113.672 -0.119 RESID 44 (T): HA 4.321 4.321 4.269 0.052 RESID 44 (T): CA 57.638 57.638 61.506 -3.868 RESID 44 (T): H 8.907 8.907 8.023 0.884 RESID 45 (E): N 120.447 120.447 120.869 -0.422 RESID 45 (E): HA 3.817 3.817 3.931 -0.114 RESID 45 (E): CA 57.101 57.101 60.166 -3.066 RESID 45 (E): H 8.654 8.654 8.794 -0.140 RESID 46 (A): N 120.615 120.615 120.848 -0.233 RESID 46 (A): HA 3.925 3.925 4.315 -0.390 RESID 46 (A): CA 52.311 52.311 54.418 -2.107 RESID 46 (A): H 8.137 8.137 8.124 0.013 RESID 47 (E): N 118.078 118.078 117.572 0.506 RESID 47 (E): HA 3.876 3.876 4.175 -0.299 RESID 47 (E): CA 56.270 56.270 58.717 -2.447 RESID 47 (E): H 7.589 7.589 8.541 -0.952 RESID 48 (L): N 120.241 120.241 113.961 6.280 RESID 48 (L): HA 3.927 3.927 4.579 -0.652 RESID 48 (L): CA 55.048 55.048 56.959 -1.911 RESID 48 (L): H 7.868 7.868 7.588 0.280 RESID 49 (Q): N 117.939 117.939 115.983 1.956 RESID 49 (Q): HA 3.901 3.901 4.212 -0.311 RESID 49 (Q): CA 55.732 55.732 57.227 -1.495 RESID 49 (Q): H 8.031 8.031 7.554 0.477 RESID 50 (D): N 119.284 119.284 120.016 -0.732 RESID 50 (D): HA 4.179 4.179 4.744 -0.565 RESID 50 (D): CA 54.706 54.706 56.151 -1.445 RESID 50 (D): H 8.010 8.010 7.707 0.303 RESID 51 (M): N 119.253 119.253 116.550 2.703 RESID 51 (M): HA 3.923 3.923 4.278 -0.355 RESID 51 (M): CA 56.563 56.563 58.615 -2.052 RESID 51 (M): H 7.609 7.609 7.637 -0.028 RESID 52 (I): N 117.584 117.584 118.612 -1.028 RESID 52 (I): HA 3.328 3.328 3.882 -0.554 RESID 52 (I): CA 61.890 61.890 63.584 -1.694 RESID 52 (I): H 7.514 7.514 7.790 -0.276 RESID 53 (N): N 117.126 117.126 118.879 -1.753 RESID 53 (N): HA 4.222 4.222 4.453 -0.231 RESID 53 (N): CA 53.093 53.093 55.832 -2.739 RESID 53 (N): H 8.418 8.418 8.265 0.153 RESID 54 (E): N 116.395 116.395 118.020 -1.625 RESID 54 (E): HA 3.861 3.861 4.087 -0.226 RESID 54 (E): CA 56.123 56.123 58.535 -2.412 RESID 54 (E): H 7.460 7.460 7.835 -0.375 RESID 55 (V): N 108.622 108.622 116.057 -7.435 RESID 55 (V): HA 3.905 3.905 4.201 -0.296 RESID 55 (V): CA 58.176 58.176 62.303 -4.127 RESID 55 (V): H 7.044 7.044 7.558 -0.514 RESID 56 (D): N 121.492 121.492 121.603 -0.111 RESID 56 (D): HA 4.463 4.463 4.257 0.206 RESID 56 (D): CA 50.991 50.991 55.148 -4.157 RESID 56 (D): H 7.560 7.560 7.930 -0.370 RESID 57 (A): N 131.811 131.811 124.395 7.416 RESID 57 (A): HA 4.053 4.053 4.053 0.000 RESID 57 (A): CA 51.480 51.480 53.761 -2.281 RESID 57 (A): H 8.359 8.359 8.575 -0.216 RESID 58 (D): N 113.609 113.609 117.357 -3.748 RESID 58 (D): HA 4.453 4.453 4.683 -0.230 RESID 58 (D): CA 49.916 49.916 54.165 -4.249 RESID 58 (D): H 7.978 7.978 8.384 -0.406 RESID 59 (G): N 108.143 108.143 108.114 0.029 RESID 59 (G): CA 44.491 44.491 46.002 -1.511 RESID 59 (G): H 7.424 7.424 8.638 -1.214 RESID 60 (N): N 118.109 118.109 117.690 0.419 RESID 60 (N): HA 4.492 4.492 4.829 -0.337 RESID 60 (N): CA 49.769 49.769 52.983 -3.214 RESID 60 (N): H 7.916 7.916 8.706 -0.790 RESID 61 (G): N 113.247 113.247 107.317 5.930 RESID 61 (G): CA 42.878 42.878 45.034 -2.156 RESID 61 (G): H 10.485 10.485 8.159 2.326 RESID 62 (T): N 108.699 108.699 113.528 -4.829 RESID 62 (T): HA 4.606 4.606 4.739 -0.133 RESID 62 (T): CA 56.661 56.661 60.709 -4.048 RESID 62 (T): H 7.511 7.511 7.449 0.062 RESID 63 (I): N 122.717 122.717 123.922 -1.205 RESID 63 (I): HA 4.606 4.606 4.543 0.063 RESID 63 (I): CA 57.101 57.101 58.799 -1.698 RESID 63 (I): H 8.732 8.732 7.767 0.965 RESID 64 (D): N 127.818 127.818 126.286 1.532 RESID 64 (D): HA 5.075 5.075 5.237 -0.162 RESID 64 (D): CA 49.378 49.378 54.116 -4.738 RESID 64 (D): H 8.707 8.707 8.466 0.241 RESID 65 (F): N 118.653 118.653 120.153 -1.500 RESID 65 (F): HA 3.861 3.861 4.639 -0.778 RESID 65 (F): CA 60.717 60.717 63.013 -2.296 RESID 65 (F): H 8.847 8.847 8.810 0.037 RESID 67 (E): N 117.690 117.690 116.194 1.496 RESID 67 (E): HA 3.861 3.861 4.393 -0.532 RESID 67 (E): CA 56.337 56.337 58.256 -1.919 RESID 67 (E): H 7.948 7.948 8.612 -0.664 RESID 68 (F): N 123.348 123.348 117.901 5.447 RESID 68 (F): HA 3.840 3.840 4.545 -0.705 RESID 68 (F): CA 58.727 58.727 59.263 -0.536 RESID 68 (F): H 8.760 8.760 7.557 1.203 RESID 69 (L): N 118.822 118.822 118.100 0.722 RESID 69 (L): HA 3.801 3.801 3.843 -0.042 RESID 69 (L): CA 55.158 55.158 56.074 -0.916 RESID 69 (L): H 8.400 8.400 7.199 1.201 RESID 70 (T): N 116.379 116.379 113.200 3.179 RESID 70 (T): HA 3.641 3.641 3.866 -0.225 RESID 70 (T): CA 63.843 63.843 65.200 -1.357 RESID 70 (T): H 7.540 7.540 7.473 0.067 RESID 71 (M): N 121.678 121.678 119.579 2.099 RESID 71 (M): HA 3.752 3.752 4.330 -0.578 RESID 71 (M): CA 56.303 56.303 56.946 -0.643 RESID 71 (M): H 7.721 7.721 8.116 -0.395 RESID 72 (M): N 116.476 116.476 117.345 -0.869 RESID 72 (M): HA 3.774 3.774 4.471 -0.697 RESID 72 (M): CA 53.307 53.307 56.031 -2.724 RESID 72 (M): H 7.969 7.969 7.383 0.586 RESID 73 (A): N 121.540 121.540 122.392 -0.852 RESID 73 (A): HA 3.880 3.880 4.217 -0.337 RESID 73 (A): CA 52.095 52.095 54.195 -2.100 RESID 73 (A): H 8.059 8.059 8.024 0.035 RESID 74 (R): N 115.761 115.761 115.869 -0.108 RESID 74 (R): HA 3.883 3.883 4.312 -0.429 RESID 74 (R): CA 55.731 55.731 56.883 -1.152 RESID 74 (R): H 7.353 7.353 7.617 -0.264 RESID 75 (K): N 117.213 117.213 119.171 -1.958 RESID 75 (K): HA 3.905 3.905 4.279 -0.374 RESID 75 (K): CA 53.947 53.947 56.898 -2.951 RESID 75 (K): H 7.621 7.621 7.345 0.276 RESID 76 (M): N 117.986 117.986 116.866 1.120 RESID 76 (M): HA 4.212 4.212 4.372 -0.160 RESID 76 (M): CA 53.947 53.947 58.639 -4.692 RESID 76 (M): H 7.779 7.779 7.510 0.269 RESID 77 (K): N 119.979 119.979 118.000 1.979 RESID 77 (K): HA 4.212 4.212 4.354 -0.142 RESID 77 (K): CA 54.283 54.283 57.555 -3.272 RESID 77 (K): H 7.646 7.646 8.263 -0.617 RESID 78 (D): N 119.333 119.333 118.919 0.414 RESID 78 (D): HA 4.562 4.562 4.743 -0.181 RESID 78 (D): CA 52.061 52.061 54.953 -2.892 RESID 78 (D): H 8.007 8.007 8.588 -0.581 RESID 79 (T): N 112.721 112.721 111.721 1.000 RESID 79 (T): HA 4.625 4.625 4.592 0.033 RESID 79 (T): CA 59.030 59.030 61.369 -2.339 RESID 79 (T): H 7.590 7.590 7.638 -0.048 RESID 80 (D): N 122.829 122.829 122.047 0.782 RESID 80 (D): HA 4.180 4.180 4.933 -0.753 RESID 80 (D): CA 50.850 50.850 54.506 -3.656 RESID 80 (D): H 8.349 8.349 8.562 -0.213 RESID 81 (S): N 117.571 117.571 117.005 0.566 RESID 81 (S): HA 3.861 3.861 4.717 -0.856 RESID 81 (S): CA 57.717 57.717 59.396 -1.679 RESID 81 (S): H 8.235 8.235 8.731 -0.496 RESID 82 (E): N 121.904 121.904 121.742 0.162 RESID 82 (E): HA 3.883 3.883 4.121 -0.238 RESID 82 (E): CA 56.707 56.707 59.540 -2.833 RESID 82 (E): H 8.372 8.372 8.654 -0.282 RESID 83 (E): N 119.340 119.340 117.046 2.294 RESID 83 (E): HA 3.883 3.883 4.127 -0.244 RESID 83 (E): CA 56.606 56.606 58.853 -2.247 RESID 83 (E): H 8.036 8.036 8.698 -0.662 RESID 84 (E): N 118.279 118.279 118.885 -0.606 RESID 84 (E): HA 3.871 3.871 4.575 -0.704 RESID 84 (E): CA 56.606 56.606 57.995 -1.389 RESID 84 (E): H 8.153 8.153 8.352 -0.199 RESID 85 (I): N 120.905 120.905 118.182 2.723 RESID 85 (I): HA 3.584 3.584 4.000 -0.416 RESID 85 (I): CA 63.439 63.439 64.440 -1.001 RESID 85 (I): H 7.910 7.910 7.269 0.641 RESID 86 (R): N 121.722 121.722 118.743 2.979 RESID 86 (R): HA 3.927 3.927 4.105 -0.178 RESID 86 (R): CA 57.515 57.515 58.699 -1.184 RESID 86 (R): H 8.227 8.227 7.667 0.560 RESID 87 (E): N 118.369 118.369 120.690 -2.321 RESID 87 (E): HA 3.861 3.861 4.099 -0.238 RESID 87 (E): CA 56.606 56.606 58.943 -2.337 RESID 87 (E): H 8.156 8.156 7.824 0.332 RESID 88 (A): N 120.389 120.389 121.775 -1.386 RESID 88 (A): HA 3.949 3.949 4.215 -0.266 RESID 88 (A): CA 52.263 52.263 55.065 -2.802 RESID 88 (A): H 7.884 7.884 7.773 0.111 RESID 89 (F): N 118.191 118.191 118.184 0.007 RESID 89 (F): HA 3.115 3.115 4.482 -1.367 RESID 89 (F): CA 59.703 59.703 58.802 0.901 RESID 89 (F): H 8.446 8.446 7.644 0.802 RESID 90 (R): N 116.070 116.070 118.981 -2.911 RESID 90 (R): HA 3.905 3.905 4.144 -0.239 RESID 90 (R): CA 56.168 56.168 58.367 -2.199 RESID 90 (R): H 7.762 7.762 7.695 0.067 RESID 91 (V): N 118.202 118.202 117.742 0.460 RESID 91 (V): HA 3.243 3.243 3.804 -0.561 RESID 91 (V): CA 63.357 63.357 65.166 -1.809 RESID 91 (V): H 7.229 7.229 7.689 -0.460 RESID 92 (F): N 113.143 113.143 114.226 -1.083 RESID 92 (F): HA 3.967 3.967 4.371 -0.404 RESID 92 (F): CA 58.029 58.029 59.864 -1.835 RESID 92 (F): H 6.690 6.690 7.323 -0.633 RESID 93 (D): N 116.549 116.549 119.614 -3.065 RESID 93 (D): HA 4.436 4.436 4.809 -0.373 RESID 93 (D): CA 49.525 49.525 54.620 -5.095 RESID 93 (D): H 7.860 7.860 7.810 0.050 RESID 94 (K): N 125.339 125.339 124.343 0.996 RESID 94 (K): HA 3.776 3.776 4.269 -0.493 RESID 94 (K): CA 55.976 55.976 58.480 -2.504 RESID 94 (K): H 7.595 7.595 8.597 -1.002 RESID 95 (D): N 114.015 114.015 115.395 -1.380 RESID 95 (D): HA 4.415 4.415 4.736 -0.321 RESID 95 (D): CA 50.307 50.307 53.348 -3.041 RESID 95 (D): H 8.091 8.091 8.271 -0.180 RESID 96 (G): N 109.044 109.044 108.732 0.312 RESID 96 (G): CA 44.344 44.344 45.584 -1.240 RESID 96 (G): H 7.659 7.659 8.135 -0.476 RESID 97 (N): N 119.575 119.575 117.612 1.963 RESID 97 (N): HA 4.500 4.500 4.434 0.066 RESID 97 (N): CA 49.916 49.916 53.803 -3.888 RESID 97 (N): H 8.243 8.243 8.174 0.069 RESID 98 (G): N 112.392 112.392 105.976 6.416 RESID 98 (G): CA 42.292 42.292 45.539 -3.247 RESID 98 (G): H 10.445 10.445 8.020 2.425 RESID 99 (Y): N 116.256 116.256 117.590 -1.334 RESID 99 (Y): HA 4.841 4.841 6.056 -1.215 RESID 99 (Y): CA 53.582 53.582 54.146 -0.564 RESID 99 (Y): H 7.568 7.568 6.909 0.659 RESID 100 (I): N 127.103 127.103 124.934 2.169 RESID 100 (I): HA 4.457 4.457 4.354 0.103 RESID 100 (I): CA 58.616 58.616 59.285 -0.668 RESID 100 (I): H 9.957 9.957 8.129 1.828 RESID 101 (S): N 123.768 123.768 122.609 1.159 RESID 101 (S): HA 4.711 4.711 4.317 0.394 RESID 101 (S): CA 52.897 52.897 59.259 -6.362 RESID 101 (S): H 8.845 8.845 8.588 0.257 RESID 102 (A): N 122.940 122.940 126.227 -3.287 RESID 102 (A): HA 3.733 3.733 4.344 -0.611 RESID 102 (A): CA 53.093 53.093 54.223 -1.130 RESID 102 (A): H 9.185 9.185 8.710 0.475 RESID 103 (A): N 118.443 118.443 121.407 -2.964 RESID 103 (A): HA 3.861 3.861 4.222 -0.361 RESID 103 (A): CA 52.409 52.409 54.487 -2.078 RESID 103 (A): H 8.132 8.132 8.063 0.069 RESID 104 (E): N 120.268 120.268 117.730 2.538 RESID 104 (E): HA 3.839 3.839 4.652 -0.813 RESID 104 (E): CA 56.563 56.563 57.873 -1.310 RESID 104 (E): H 7.782 7.782 8.497 -0.715 RESID 105 (L): N 121.501 121.501 121.369 0.132 RESID 105 (L): HA 3.962 3.962 4.370 -0.408 RESID 105 (L): CA 55.732 55.732 56.716 -0.984 RESID 105 (L): H 8.231 8.231 7.779 0.452 RESID 106 (R): N 118.625 118.625 120.023 -1.398 RESID 106 (R): HA 3.861 3.861 4.041 -0.180 RESID 106 (R): CA 57.345 57.345 59.227 -1.882 RESID 106 (R): H 8.774 8.774 7.605 1.169 RESID 107 (H): N 119.052 119.052 117.295 1.757 RESID 107 (H): HA 3.876 3.876 4.313 -0.437 RESID 107 (H): CA 56.807 56.807 59.402 -2.595 RESID 107 (H): H 7.946 7.946 7.712 0.234 RESID 108 (V): N 119.160 119.160 120.730 -1.570 RESID 108 (V): HA 3.442 3.442 3.757 -0.315 RESID 108 (V): CA 64.285 64.285 66.516 -2.231 RESID 108 (V): H 7.713 7.713 7.706 0.007 RESID 109 (M): N 115.318 115.318 114.802 0.516 RESID 109 (M): HA 4.139 4.139 4.341 -0.202 RESID 109 (M): CA 54.461 54.461 56.761 -2.300 RESID 109 (M): H 8.130 8.130 8.111 0.019 RESID 110 (T): N 116.846 116.846 115.418 1.428 RESID 110 (T): HA 3.879 3.879 4.300 -0.421 RESID 110 (T): CA 63.845 63.845 65.584 -1.739 RESID 110 (T): H 8.515 8.515 7.892 0.623 RESID 111 (N): N 123.887 123.887 121.407 2.480 RESID 111 (N): HA 4.202 4.202 4.531 -0.329 RESID 111 (N): CA 53.093 53.093 56.479 -3.386 RESID 111 (N): H 7.877 7.877 8.231 -0.354 RESID 112 (L): N 118.372 118.372 111.746 6.626 RESID 112 (L): HA 4.124 4.124 4.614 -0.490 RESID 112 (L): CA 52.653 52.653 54.185 -1.532 RESID 112 (L): H 7.672 7.672 7.390 0.282 RESID 113 (G): N 106.860 106.860 108.453 -1.593 RESID 113 (G): CA 42.536 42.536 45.573 -3.037 RESID 113 (G): H 7.704 7.704 7.831 -0.127 RESID 114 (E): N 120.133 120.133 119.822 0.311 RESID 114 (E): HA 4.168 4.168 4.370 -0.202 RESID 114 (E): CA 52.067 52.067 56.628 -4.561 RESID 114 (E): H 7.871 7.871 7.598 0.273 RESID 115 (K): N 124.987 124.987 121.106 3.881 RESID 115 (K): HA 4.223 4.223 4.161 0.062 RESID 115 (K): CA 52.848 52.848 56.517 -3.669 RESID 115 (K): H 8.494 8.494 8.530 -0.036 RESID 116 (L): N 124.868 124.868 121.845 3.023 RESID 116 (L): HA 4.244 4.244 4.112 0.132 RESID 116 (L): CA 51.089 51.089 55.417 -4.328 RESID 116 (L): H 7.978 7.978 8.297 -0.319 RESID 117 (T): N 114.337 114.337 112.273 2.064 RESID 117 (T): HA 4.611 4.611 4.433 0.178 RESID 117 (T): CA 57.834 57.834 60.224 -2.390 RESID 117 (T): H 9.129 9.129 7.818 1.311 RESID 118 (D): N 120.881 120.881 120.139 0.742 RESID 118 (D): HA 4.031 4.031 4.226 -0.195 RESID 118 (D): CA 55.243 55.243 57.664 -2.421 RESID 118 (D): H 8.767 8.767 8.979 -0.212 RESID 119 (E): N 119.298 119.298 118.387 0.911 RESID 119 (E): HA 3.927 3.927 4.081 -0.154 RESID 119 (E): CA 57.149 57.149 58.886 -1.737 RESID 119 (E): H 8.521 8.521 7.493 1.028 RESID 120 (E): N 120.118 120.118 118.559 1.559 RESID 120 (E): HA 3.847 3.847 4.282 -0.435 RESID 120 (E): CA 56.319 56.319 58.005 -1.686 RESID 120 (E): H 7.577 7.577 7.878 -0.301 RESID 121 (V): N 122.079 122.079 120.710 1.369 RESID 121 (V): HA 3.423 3.423 3.800 -0.377 RESID 121 (V): CA 64.090 64.090 65.912 -1.822 RESID 121 (V): H 7.852 7.852 7.882 -0.030 RESID 122 (D): N 120.225 120.225 120.479 -0.254 RESID 122 (D): HA 4.170 4.170 4.304 -0.134 RESID 122 (D): CA 54.901 54.901 57.172 -2.271 RESID 122 (D): H 7.882 7.882 7.926 -0.044 RESID 123 (E): N 119.175 119.175 118.558 0.617 RESID 123 (E): HA 3.796 3.796 4.075 -0.279 RESID 123 (E): CA 56.612 56.612 58.269 -1.657 RESID 123 (E): H 7.814 7.814 7.606 0.208 RESID 124 (M): N 119.067 119.067 116.043 3.024 RESID 124 (M): HA 3.818 3.818 4.322 -0.504 RESID 124 (M): CA 56.905 56.905 57.701 -0.796 RESID 124 (M): H 7.431 7.431 8.137 -0.706 RESID 125 (I): N 118.171 118.171 119.314 -1.143 RESID 125 (I): HA 3.380 3.380 3.757 -0.377 RESID 125 (I): CA 60.131 60.131 63.619 -3.488 RESID 125 (I): H 7.710 7.710 7.665 0.045 RESID 126 (R): N 117.910 117.910 118.007 -0.097 RESID 126 (R): HA 3.883 3.883 4.134 -0.251 RESID 126 (R): CA 56.673 56.673 58.232 -1.559 RESID 126 (R): H 7.951 7.951 7.426 0.525 RESID 127 (E): N 117.507 117.507 118.282 -0.775 RESID 127 (E): HA 3.861 3.861 4.269 -0.408 RESID 127 (E): CA 56.319 56.319 57.377 -1.058 RESID 127 (E): H 7.600 7.600 7.954 -0.354 RESID 128 (A): N 116.595 116.595 121.082 -4.487 RESID 128 (A): HA 4.500 4.500 4.509 -0.009 RESID 128 (A): CA 48.205 48.205 51.596 -3.391 RESID 128 (A): H 7.171 7.171 7.450 -0.279 RESID 129 (D): N 118.048 118.048 119.923 -1.875 RESID 129 (D): HA 4.351 4.351 4.526 -0.175 RESID 129 (D): CA 51.822 51.822 54.383 -2.562 RESID 129 (D): H 7.830 7.830 7.976 -0.146 RESID 130 (I): N 128.000 128.000 123.889 4.111 RESID 130 (I): HA 3.797 3.797 4.084 -0.287 RESID 130 (I): CA 60.522 60.522 63.078 -2.556 RESID 130 (I): H 8.140 8.140 8.017 0.123 RESID 131 (D): N 116.678 116.678 119.616 -2.938 RESID 131 (D): HA 4.343 4.343 4.610 -0.267 RESID 131 (D): CA 51.187 51.187 54.295 -3.108 RESID 131 (D): H 8.188 8.188 8.296 -0.108 RESID 132 (G): N 108.469 108.469 108.616 -0.147 RESID 132 (G): CA 44.638 44.638 45.900 -1.262 RESID 132 (G): H 7.551 7.551 8.357 -0.806 RESID 133 (D): N 120.377 120.377 120.928 -0.551 RESID 133 (D): HA 4.329 4.329 4.552 -0.223 RESID 133 (D): CA 50.942 50.942 53.362 -2.420 RESID 133 (D): H 8.211 8.211 8.403 -0.192 RESID 134 (G): N 112.182 112.182 108.501 3.681 RESID 134 (G): CA 43.122 43.122 45.709 -2.587 RESID 134 (G): H 9.933 9.933 7.927 2.006 RESID 135 (Q): N 115.288 115.288 115.748 -0.460 RESID 135 (Q): HA 4.844 4.844 4.727 0.117 RESID 135 (Q): CA 50.454 50.454 53.435 -2.981 RESID 135 (Q): H 7.840 7.840 7.455 0.385 RESID 136 (V): N 125.238 125.238 115.603 9.635 RESID 136 (V): HA 5.139 5.139 4.304 0.835 RESID 136 (V): CA 58.713 58.713 61.123 -2.410 RESID 136 (V): H 8.977 8.977 8.489 0.488 RESID 137 (N): N 129.014 129.014 124.873 4.141 RESID 137 (N): HA 5.156 5.156 5.432 -0.276 RESID 137 (N): CA 48.352 48.352 52.091 -3.739 RESID 137 (N): H 9.391 9.391 8.611 0.780 RESID 138 (Y): N 118.562 118.562 120.167 -1.605 RESID 138 (Y): HA 4.277 4.277 4.779 -0.502 RESID 138 (Y): CA 59.669 59.669 61.159 -1.490 RESID 138 (Y): H 8.153 8.153 9.196 -1.043 RESID 139 (E): N 118.555 118.555 117.774 0.781 RESID 139 (E): HA 3.511 3.511 4.152 -0.641 RESID 139 (E): CA 57.540 57.540 59.134 -1.594 RESID 139 (E): H 7.985 7.985 8.628 -0.643 RESID 140 (E): N 119.774 119.774 120.344 -0.570 RESID 140 (E): HA 3.774 3.774 4.044 -0.270 RESID 140 (E): CA 56.025 56.025 58.958 -2.933 RESID 140 (E): H 8.665 8.665 7.476 1.189 RESID 141 (F): N 124.147 124.147 118.690 5.457 RESID 141 (F): HA 3.627 3.627 4.072 -0.445 RESID 141 (F): CA 59.447 59.447 61.523 -2.076 RESID 141 (F): H 8.520 8.520 7.563 0.957 RESID 142 (V): N 119.144 119.144 118.259 0.885 RESID 142 (V): HA 2.947 2.947 3.751 -0.804 RESID 142 (V): CA 64.432 64.432 65.865 -1.433 RESID 142 (V): H 8.642 8.642 7.551 1.091 RESID 143 (Q): N 120.173 120.173 118.003 2.170 RESID 143 (Q): HA 3.726 3.726 4.143 -0.417 RESID 143 (Q): CA 56.514 56.514 58.620 -2.106 RESID 143 (Q): H 7.795 7.795 7.689 0.106 RESID 144 (M): N 118.573 118.573 116.990 1.583 RESID 144 (M): HA 3.832 3.832 4.346 -0.514 RESID 144 (M): CA 55.683 55.683 57.525 -1.842 RESID 144 (M): H 7.401 7.401 8.063 -0.662 RESID 145 (M): N 114.177 114.177 116.272 -2.095 RESID 145 (M): HA 3.905 3.905 4.402 -0.497 RESID 145 (M): CA 53.630 53.630 57.735 -4.105 RESID 145 (M): H 7.531 7.531 7.838 -0.307 RESID 146 (T): N 109.158 109.158 113.360 -4.202 RESID 146 (T): HA 4.587 4.587 4.438 0.149 RESID 146 (T): CA 59.251 59.251 63.897 -4.646 RESID 146 (T): H 7.587 7.587 8.094 -0.507 RESID 147 (A): N 126.868 126.868 122.296 4.572 RESID 147 (A): HA 4.095 4.095 4.357 -0.262 RESID 147 (A): CA 50.307 50.307 52.394 -2.087 RESID 147 (A): H 7.381 7.381 7.693 -0.312 N HA C CA CB H RESID 3 (Q): -1.324 -0.381 ----- -2.397 ----- -0.303 RESID 4 (L): 1.137 -0.740 ----- -2.674 ----- -0.215 RESID 5 (T): -4.742 -0.285 ----- -2.780 ----- 0.574 RESID 6 (E): -0.240 -0.197 ----- -1.881 ----- 0.160 RESID 7 (E): 0.381 -0.243 ----- -1.777 ----- 0.026 RESID 8 (Q): 2.125 -0.357 ----- -2.137 ----- -0.216 RESID 9 (I): 0.039 -0.284 ----- -0.538 ----- 0.722 RESID 10 (A): -0.806 -0.228 ----- -2.407 ----- -0.108 RESID 11 (E): 1.341 -0.580 ----- -1.576 ----- -0.313 RESID 12 (F): 0.549 0.177 ----- -3.341 ----- 0.849 RESID 13 (K): 4.017 -0.854 ----- -1.385 ----- 0.582 RESID 14 (E): 0.129 -0.203 ----- -2.719 ----- -0.443 RESID 15 (A): 2.713 -0.466 ----- -1.103 ----- -0.237 RESID 16 (F): -0.834 -1.293 ----- -0.078 ----- 0.809 RESID 17 (S): -3.214 -0.405 ----- -3.064 ----- -0.684 RESID 18 (L): 2.749 -0.259 ----- -1.732 ----- -0.043 RESID 19 (F): 1.544 -0.301 ----- -0.837 ----- -0.206 RESID 20 (D): -3.794 -0.470 ----- -3.366 ----- 0.141 RESID 21 (K): 0.928 -0.353 ----- -2.249 ----- -0.896 RESID 22 (D): -3.468 -0.303 ----- -3.197 ----- 0.139 RESID 23 (G): -0.303 ----- ----- -1.297 ----- -0.786 RESID 24 (D): -0.575 -0.338 ----- -3.409 ----- 0.043 RESID 25 (G): 6.088 ----- ----- -2.602 ----- 2.512 RESID 26 (T): -2.316 -0.656 ----- -4.189 ----- 0.488 RESID 27 (I): 6.096 0.044 ----- -1.458 ----- 1.308 RESID 28 (T): 2.863 0.198 ----- -4.501 ----- -0.363 RESID 29 (T): -3.395 -0.447 ----- -0.568 ----- 0.314 RESID 30 (K): 2.822 -0.240 ----- -1.507 ----- -0.376 RESID 31 (E): 3.470 -0.327 ----- -0.963 ----- 0.099 RESID 32 (L): -0.691 -0.393 ----- -2.518 ----- 0.798 RESID 33 (G): -0.096 ----- ----- -1.369 ----- 0.103 RESID 34 (T): -1.145 -0.236 ----- -1.801 ----- 0.442 RESID 35 (V): -0.626 ----- ----- ----- ----- -0.252 RESID 36 (M): -1.644 -0.369 ----- -0.118 ----- -0.102 RESID 37 (R): -1.420 0.635 ----- -2.893 ----- 0.157 RESID 38 (S): 5.223 -0.233 ----- -0.853 ----- 0.125 RESID 39 (L): -1.785 0.042 ----- -4.532 ----- -0.224 RESID 40 (G): -0.674 ----- ----- -2.278 ----- -0.365 RESID 41 (Q): -2.470 -0.089 ----- -3.388 ----- 0.167 RESID 42 (N): -6.408 0.081 ----- -1.581 ----- 0.047 RESID 44 (T): -0.119 0.052 ----- -3.868 ----- 0.884 RESID 45 (E): -0.422 -0.114 ----- -3.066 ----- -0.140 RESID 46 (A): -0.233 -0.390 ----- -2.107 ----- 0.013 RESID 47 (E): 0.506 -0.299 ----- -2.447 ----- -0.952 RESID 48 (L): 6.280 -0.652 ----- -1.911 ----- 0.280 RESID 49 (Q): 1.956 -0.311 ----- -1.495 ----- 0.477 RESID 50 (D): -0.732 -0.565 ----- -1.445 ----- 0.303 RESID 51 (M): 2.703 -0.355 ----- -2.052 ----- -0.028 RESID 52 (I): -1.028 -0.554 ----- -1.694 ----- -0.276 RESID 53 (N): -1.753 -0.231 ----- -2.739 ----- 0.153 RESID 54 (E): -1.625 -0.226 ----- -2.412 ----- -0.375 RESID 55 (V): -7.435 -0.296 ----- -4.127 ----- -0.514 RESID 56 (D): -0.111 0.206 ----- -4.157 ----- -0.370 RESID 57 (A): 7.416 0.000 ----- -2.281 ----- -0.216 RESID 58 (D): -3.748 -0.230 ----- -4.249 ----- -0.406 RESID 59 (G): 0.029 ----- ----- -1.511 ----- -1.214 RESID 60 (N): 0.419 -0.337 ----- -3.214 ----- -0.790 RESID 61 (G): 5.930 ----- ----- -2.156 ----- 2.326 RESID 62 (T): -4.829 -0.133 ----- -4.048 ----- 0.062 RESID 63 (I): -1.205 0.063 ----- -1.698 ----- 0.965 RESID 64 (D): 1.532 -0.162 ----- -4.738 ----- 0.241 RESID 65 (F): -1.500 -0.778 ----- -2.296 ----- 0.037 RESID 67 (E): 1.496 -0.532 ----- -1.919 ----- -0.664 RESID 68 (F): 5.447 -0.705 ----- -0.536 ----- 1.203 RESID 69 (L): 0.722 -0.042 ----- -0.916 ----- 1.201 RESID 70 (T): 3.179 -0.225 ----- -1.357 ----- 0.067 RESID 71 (M): 2.099 -0.578 ----- -0.643 ----- -0.395 RESID 72 (M): -0.869 -0.697 ----- -2.724 ----- 0.586 RESID 73 (A): -0.852 -0.337 ----- -2.100 ----- 0.035 RESID 74 (R): -0.108 -0.429 ----- -1.152 ----- -0.264 RESID 75 (K): -1.958 -0.374 ----- -2.951 ----- 0.276 RESID 76 (M): 1.120 -0.160 ----- -4.692 ----- 0.269 RESID 77 (K): 1.979 -0.142 ----- -3.272 ----- -0.617 RESID 78 (D): 0.414 -0.181 ----- -2.892 ----- -0.581 RESID 79 (T): 1.000 0.033 ----- -2.339 ----- -0.048 RESID 80 (D): 0.782 -0.753 ----- -3.656 ----- -0.213 RESID 81 (S): 0.566 -0.856 ----- -1.679 ----- -0.496 RESID 82 (E): 0.162 -0.238 ----- -2.833 ----- -0.282 RESID 83 (E): 2.294 -0.244 ----- -2.247 ----- -0.662 RESID 84 (E): -0.606 -0.704 ----- -1.389 ----- -0.199 RESID 85 (I): 2.723 -0.416 ----- -1.001 ----- 0.641 RESID 86 (R): 2.979 -0.178 ----- -1.184 ----- 0.560 RESID 87 (E): -2.321 -0.238 ----- -2.337 ----- 0.332 RESID 88 (A): -1.386 -0.266 ----- -2.802 ----- 0.111 RESID 89 (F): 0.007 -1.367 ----- 0.901 ----- 0.802 RESID 90 (R): -2.911 -0.239 ----- -2.199 ----- 0.067 RESID 91 (V): 0.460 -0.561 ----- -1.809 ----- -0.460 RESID 92 (F): -1.083 -0.404 ----- -1.835 ----- -0.633 RESID 93 (D): -3.065 -0.373 ----- -5.095 ----- 0.050 RESID 94 (K): 0.996 -0.493 ----- -2.504 ----- -1.002 RESID 95 (D): -1.380 -0.321 ----- -3.041 ----- -0.180 RESID 96 (G): 0.312 ----- ----- -1.240 ----- -0.476 RESID 97 (N): 1.963 0.066 ----- -3.888 ----- 0.069 RESID 98 (G): 6.416 ----- ----- -3.247 ----- 2.425 RESID 99 (Y): -1.334 -1.215 ----- -0.564 ----- 0.659 RESID 100 (I): 2.169 0.103 ----- -0.668 ----- 1.828 RESID 101 (S): 1.159 0.394 ----- -6.362 ----- 0.257 RESID 102 (A): -3.287 -0.611 ----- -1.130 ----- 0.475 RESID 103 (A): -2.964 -0.361 ----- -2.078 ----- 0.069 RESID 104 (E): 2.538 -0.813 ----- -1.310 ----- -0.715 RESID 105 (L): 0.132 -0.408 ----- -0.984 ----- 0.452 RESID 106 (R): -1.398 -0.180 ----- -1.882 ----- 1.169 RESID 107 (H): 1.757 -0.437 ----- -2.595 ----- 0.234 RESID 108 (V): -1.570 -0.315 ----- -2.231 ----- 0.007 RESID 109 (M): 0.516 -0.202 ----- -2.300 ----- 0.019 RESID 110 (T): 1.428 -0.421 ----- -1.739 ----- 0.623 RESID 111 (N): 2.480 -0.329 ----- -3.386 ----- -0.354 RESID 112 (L): 6.626 -0.490 ----- -1.532 ----- 0.282 RESID 113 (G): -1.593 ----- ----- -3.037 ----- -0.127 RESID 114 (E): 0.311 -0.202 ----- -4.561 ----- 0.273 RESID 115 (K): 3.881 0.062 ----- -3.669 ----- -0.036 RESID 116 (L): 3.023 0.132 ----- -4.328 ----- -0.319 RESID 117 (T): 2.064 0.178 ----- -2.390 ----- 1.311 RESID 118 (D): 0.742 -0.195 ----- -2.421 ----- -0.212 RESID 119 (E): 0.911 -0.154 ----- -1.737 ----- 1.028 RESID 120 (E): 1.559 -0.435 ----- -1.686 ----- -0.301 RESID 121 (V): 1.369 -0.377 ----- -1.822 ----- -0.030 RESID 122 (D): -0.254 -0.134 ----- -2.271 ----- -0.044 RESID 123 (E): 0.617 -0.279 ----- -1.657 ----- 0.208 RESID 124 (M): 3.024 -0.504 ----- -0.796 ----- -0.706 RESID 125 (I): -1.143 -0.377 ----- -3.488 ----- 0.045 RESID 126 (R): -0.097 -0.251 ----- -1.559 ----- 0.525 RESID 127 (E): -0.775 -0.408 ----- -1.058 ----- -0.354 RESID 128 (A): -4.487 -0.009 ----- -3.391 ----- -0.279 RESID 129 (D): -1.875 -0.175 ----- -2.562 ----- -0.146 RESID 130 (I): 4.111 -0.287 ----- -2.556 ----- 0.123 RESID 131 (D): -2.938 -0.267 ----- -3.108 ----- -0.108 RESID 132 (G): -0.147 ----- ----- -1.262 ----- -0.806 RESID 133 (D): -0.551 -0.223 ----- -2.420 ----- -0.192 RESID 134 (G): 3.681 ----- ----- -2.587 ----- 2.006 RESID 135 (Q): -0.460 0.117 ----- -2.981 ----- 0.385 RESID 136 (V): 9.635 0.835 ----- -2.410 ----- 0.488 RESID 137 (N): 4.141 -0.276 ----- -3.739 ----- 0.780 RESID 138 (Y): -1.605 -0.502 ----- -1.490 ----- -1.043 RESID 139 (E): 0.781 -0.641 ----- -1.594 ----- -0.643 RESID 140 (E): -0.570 -0.270 ----- -2.933 ----- 1.189 RESID 141 (F): 5.457 -0.445 ----- -2.076 ----- 0.957 RESID 142 (V): 0.885 -0.804 ----- -1.433 ----- 1.091 RESID 143 (Q): 2.170 -0.417 ----- -2.106 ----- 0.106 RESID 144 (M): 1.583 -0.514 ----- -1.842 ----- -0.662 RESID 145 (M): -2.095 -0.497 ----- -4.105 ----- -0.307 RESID 146 (T): -4.202 0.149 ----- -4.646 ----- -0.507 RESID 147 (A): 4.572 -0.262 ----- -2.087 ----- -0.312 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 144 Average Difference: -0.449 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 154 Average Difference: 0.249 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.591 ppm Count: 143 Average Difference: 2.322 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 144 Average Difference: -0.104 +/- 0.660 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 120.663 -0.314 RESID 2 (D): HA 4.585 4.585 4.476 0.109 RESID 2 (D): CA 51.960 51.960 54.488 -2.528 RESID 2 (D): H 8.502 8.502 8.385 0.117 RESID 3 (Q): N 119.648 119.648 120.298 -0.650 RESID 3 (Q): HA 4.212 4.212 4.519 -0.307 RESID 3 (Q): CA 52.735 52.735 55.260 -2.525 RESID 3 (Q): H 8.200 8.200 8.452 -0.252 RESID 4 (L): N 123.025 123.025 123.187 -0.162 RESID 4 (L): HA 4.540 4.540 4.846 -0.306 RESID 4 (L): CA 51.658 51.658 54.729 -3.071 RESID 4 (L): H 8.181 8.181 8.461 -0.280 RESID 5 (T): N 112.894 112.894 117.481 -4.587 RESID 5 (T): HA 4.271 4.271 4.443 -0.172 RESID 5 (T): CA 57.687 57.687 60.394 -2.707 RESID 5 (T): H 8.615 8.615 8.095 0.520 RESID 6 (E): N 120.209 120.209 120.685 -0.476 RESID 6 (E): HA 3.797 3.797 4.012 -0.215 RESID 6 (E): CA 57.247 57.247 59.598 -2.351 RESID 6 (E): H 8.882 8.882 8.711 0.171 RESID 7 (E): N 119.415 119.415 116.684 2.731 RESID 7 (E): HA 3.861 3.861 4.176 -0.315 RESID 7 (E): CA 57.198 57.198 58.559 -1.361 RESID 7 (E): H 8.545 8.545 8.518 0.027 RESID 8 (Q): N 119.809 119.809 118.442 1.367 RESID 8 (Q): HA 3.861 3.861 4.557 -0.696 RESID 8 (Q): CA 55.976 55.976 57.407 -1.431 RESID 8 (Q): H 7.587 7.587 7.751 -0.164 RESID 9 (I): N 119.415 119.415 119.174 0.241 RESID 9 (I): HA 3.712 3.712 4.082 -0.370 RESID 9 (I): CA 63.796 63.796 63.877 -0.081 RESID 9 (I): H 8.268 8.268 8.118 0.150 RESID 10 (A): N 121.044 121.044 122.492 -1.448 RESID 10 (A): HA 3.925 3.925 4.048 -0.123 RESID 10 (A): CA 52.702 52.702 55.386 -2.683 RESID 10 (A): H 7.840 7.840 7.841 -0.001 RESID 11 (E): N 119.113 119.113 117.556 1.557 RESID 11 (E): HA 3.949 3.949 4.159 -0.210 RESID 11 (E): CA 56.563 56.563 58.442 -1.879 RESID 11 (E): H 7.635 7.635 8.532 -0.897 RESID 12 (F): N 119.662 119.662 119.381 0.281 RESID 12 (F): HA 4.777 4.777 4.583 0.194 RESID 12 (F): CA 56.954 56.954 60.700 -3.746 RESID 12 (F): H 8.446 8.446 7.500 0.946 RESID 13 (K): N 123.557 123.557 118.447 5.110 RESID 13 (K): HA 3.903 3.903 4.722 -0.819 RESID 13 (K): CA 57.296 57.296 58.820 -1.524 RESID 13 (K): H 9.107 9.107 8.395 0.712 RESID 14 (E): N 119.239 119.239 119.660 -0.421 RESID 14 (E): HA 3.949 3.949 4.079 -0.130 RESID 14 (E): CA 56.465 56.465 59.376 -2.911 RESID 14 (E): H 7.652 7.652 8.245 -0.593 RESID 15 (A): N 122.048 122.048 119.592 2.456 RESID 15 (A): HA 3.993 3.993 4.071 -0.078 RESID 15 (A): CA 52.751 52.751 54.084 -1.333 RESID 15 (A): H 7.781 7.781 8.095 -0.314 RESID 16 (F): N 118.962 118.962 117.863 1.099 RESID 16 (F): HA 3.095 3.095 3.356 -0.261 RESID 16 (F): CA 59.544 59.544 59.968 -0.424 RESID 16 (F): H 8.767 8.767 7.753 1.014 RESID 17 (S): N 111.534 111.534 113.413 -1.879 RESID 17 (S): HA 3.883 3.883 4.363 -0.480 RESID 17 (S): CA 58.567 58.567 60.188 -1.621 RESID 17 (S): H 7.828 7.828 7.604 0.224 RESID 18 (L): N 121.260 121.260 118.773 2.487 RESID 18 (L): HA 3.861 3.861 4.184 -0.323 RESID 18 (L): CA 54.608 54.608 56.477 -1.869 RESID 18 (L): H 7.240 7.240 7.122 0.118 RESID 19 (F): N 114.235 114.235 112.586 1.649 RESID 19 (F): HA 3.963 3.963 4.505 -0.542 RESID 19 (F): CA 57.247 57.247 55.351 1.896 RESID 19 (F): H 7.070 7.070 6.654 0.416 RESID 20 (D): N 115.761 115.761 120.698 -4.937 RESID 20 (D): HA 4.343 4.343 4.853 -0.510 RESID 20 (D): CA 49.476 49.476 53.957 -4.481 RESID 20 (D): H 7.667 7.667 7.238 0.429 RESID 21 (K): N 124.906 124.906 123.509 1.397 RESID 21 (K): HA 3.786 3.786 4.190 -0.404 RESID 21 (K): CA 56.025 56.025 58.083 -2.058 RESID 21 (K): H 7.548 7.548 8.373 -0.825 RESID 22 (D): N 113.609 113.609 119.380 -5.771 RESID 22 (D): HA 4.431 4.431 4.790 -0.359 RESID 22 (D): CA 49.965 49.965 53.597 -3.632 RESID 22 (D): H 7.952 7.952 8.236 -0.284 RESID 23 (G): N 109.369 109.369 110.011 -0.642 RESID 23 (G): CA 44.442 44.442 45.939 -1.497 RESID 23 (G): H 7.602 7.602 8.260 -0.658 RESID 24 (D): N 120.643 120.643 119.194 1.449 RESID 24 (D): HA 4.329 4.329 4.607 -0.278 RESID 24 (D): CA 51.040 51.040 53.783 -2.743 RESID 24 (D): H 8.266 8.266 8.418 -0.152 RESID 25 (G): N 113.205 113.205 109.605 3.600 RESID 25 (G): CA 42.683 42.683 45.339 -2.655 RESID 25 (G): H 10.543 10.543 8.463 2.080 RESID 26 (T): N 112.852 112.852 113.200 -0.348 RESID 26 (T): HA 5.140 5.140 5.560 -0.420 RESID 26 (T): CA 56.954 56.954 60.651 -3.697 RESID 26 (T): H 8.020 8.020 7.776 0.244 RESID 27 (I): N 127.005 127.005 119.856 7.149 RESID 27 (I): HA 4.670 4.670 4.625 0.045 RESID 27 (I): CA 57.931 57.931 58.872 -0.941 RESID 27 (I): H 9.689 9.689 7.937 1.752 RESID 28 (T): N 116.439 116.439 114.200 2.239 RESID 28 (T): HA 4.713 4.713 4.391 0.322 RESID 28 (T): CA 56.612 56.612 61.608 -4.996 RESID 28 (T): H 8.275 8.275 8.318 -0.043 RESID 29 (T): N 113.258 113.258 117.136 -3.878 RESID 29 (T): HA 3.612 3.612 3.871 -0.259 RESID 29 (T): CA 63.845 63.845 65.208 -1.363 RESID 29 (T): H 9.057 9.057 8.942 0.115 RESID 30 (K): N 121.230 121.230 117.435 3.795 RESID 30 (K): HA 4.003 4.003 4.195 -0.192 RESID 30 (K): CA 56.465 56.465 58.289 -1.824 RESID 30 (K): H 7.578 7.578 8.136 -0.558 RESID 31 (E): N 122.002 122.002 119.425 2.577 RESID 31 (E): HA 3.840 3.840 4.116 -0.276 RESID 31 (E): CA 57.149 57.149 58.509 -1.360 RESID 31 (E): H 7.712 7.712 7.739 -0.027 RESID 32 (L): N 119.182 119.182 119.097 0.085 RESID 32 (L): HA 3.925 3.925 3.980 -0.055 RESID 32 (L): CA 55.529 55.529 57.515 -1.986 RESID 32 (L): H 8.520 8.520 7.434 1.086 RESID 33 (G): N 103.688 103.688 104.093 -0.405 RESID 33 (G): CA 45.664 45.664 47.051 -1.387 RESID 33 (G): H 8.384 8.384 7.988 0.396 RESID 34 (T): N 117.399 117.399 117.740 -0.341 RESID 34 (T): HA 3.816 3.816 4.187 -0.371 RESID 34 (T): CA 64.285 64.285 66.260 -1.975 RESID 34 (T): H 7.928 7.928 7.382 0.546 RESID 35 (V): N 120.256 120.256 114.663 5.593 RESID 35 (V): H 7.091 7.091 7.368 -0.277 RESID 36 (M): N 117.757 117.757 120.084 -2.327 RESID 36 (M): HA 3.861 3.861 4.262 -0.401 RESID 36 (M): CA 57.101 57.101 57.071 0.030 RESID 36 (M): H 8.321 8.321 8.531 -0.210 RESID 37 (R): N 117.647 117.647 119.180 -1.533 RESID 37 (R): HA 4.654 4.654 4.038 0.616 RESID 37 (R): CA 56.172 56.172 59.202 -3.030 RESID 37 (R): H 8.236 8.236 8.014 0.222 RESID 38 (S): N 118.974 118.974 112.410 6.564 RESID 38 (S): HA 4.074 4.074 4.315 -0.241 RESID 38 (S): CA 59.251 59.251 59.434 -0.182 RESID 38 (S): H 7.874 7.874 7.826 0.048 RESID 39 (L): N 118.804 118.804 121.236 -2.432 RESID 39 (L): HA 4.074 4.074 4.028 0.046 RESID 39 (L): CA 51.333 51.333 55.925 -4.592 RESID 39 (L): H 7.258 7.258 7.641 -0.383 RESID 40 (G): N 104.887 104.887 105.358 -0.471 RESID 40 (G): CA 42.878 42.878 45.275 -2.397 RESID 40 (G): H 7.462 7.462 7.907 -0.445 RESID 41 (Q): N 118.032 118.032 122.083 -4.051 RESID 41 (Q): HA 4.390 4.390 4.379 0.011 RESID 41 (Q): CA 51.187 51.187 54.917 -3.730 RESID 41 (Q): H 7.860 7.860 7.743 0.117 RESID 42 (N): N 115.627 115.627 122.416 -6.789 RESID 42 (N): HA 5.054 5.054 4.933 0.121 RESID 42 (N): CA 48.694 48.694 50.258 -1.564 RESID 42 (N): H 8.566 8.566 8.431 0.135 RESID 44 (T): N 113.553 113.553 114.304 -0.751 RESID 44 (T): HA 4.321 4.321 4.269 0.052 RESID 44 (T): CA 57.638 57.638 61.274 -3.636 RESID 44 (T): H 8.907 8.907 8.167 0.740 RESID 45 (E): N 120.447 120.447 121.468 -1.021 RESID 45 (E): HA 3.817 3.817 3.926 -0.109 RESID 45 (E): CA 57.101 57.101 60.560 -3.459 RESID 45 (E): H 8.654 8.654 8.792 -0.138 RESID 46 (A): N 120.615 120.615 120.816 -0.201 RESID 46 (A): HA 3.925 3.925 4.255 -0.330 RESID 46 (A): CA 52.311 52.311 54.492 -2.181 RESID 46 (A): H 8.137 8.137 8.135 0.002 RESID 47 (E): N 118.078 118.078 117.804 0.274 RESID 47 (E): HA 3.876 3.876 4.119 -0.243 RESID 47 (E): CA 56.270 56.270 58.723 -2.453 RESID 47 (E): H 7.589 7.589 8.491 -0.902 RESID 48 (L): N 120.241 120.241 114.163 6.078 RESID 48 (L): HA 3.927 3.927 4.516 -0.589 RESID 48 (L): CA 55.048 55.048 56.376 -1.328 RESID 48 (L): H 7.868 7.868 7.402 0.466 RESID 49 (Q): N 117.939 117.939 118.157 -0.218 RESID 49 (Q): HA 3.901 3.901 4.058 -0.157 RESID 49 (Q): CA 55.732 55.732 58.033 -2.301 RESID 49 (Q): H 8.031 8.031 7.654 0.377 RESID 50 (D): N 119.284 119.284 118.580 0.704 RESID 50 (D): HA 4.179 4.179 4.549 -0.370 RESID 50 (D): CA 54.706 54.706 55.935 -1.229 RESID 50 (D): H 8.010 8.010 7.715 0.295 RESID 51 (M): N 119.253 119.253 117.037 2.216 RESID 51 (M): HA 3.923 3.923 4.352 -0.429 RESID 51 (M): CA 56.563 56.563 58.683 -2.120 RESID 51 (M): H 7.609 7.609 7.239 0.370 RESID 52 (I): N 117.584 117.584 117.824 -0.240 RESID 52 (I): HA 3.328 3.328 3.905 -0.577 RESID 52 (I): CA 61.890 61.890 63.204 -1.314 RESID 52 (I): H 7.514 7.514 7.851 -0.337 RESID 53 (N): N 117.126 117.126 119.051 -1.925 RESID 53 (N): HA 4.222 4.222 4.578 -0.356 RESID 53 (N): CA 53.093 53.093 56.335 -3.242 RESID 53 (N): H 8.418 8.418 8.203 0.215 RESID 54 (E): N 116.395 116.395 118.057 -1.662 RESID 54 (E): HA 3.861 3.861 4.127 -0.266 RESID 54 (E): CA 56.123 56.123 58.294 -2.171 RESID 54 (E): H 7.460 7.460 7.942 -0.482 RESID 55 (V): N 108.622 108.622 116.230 -7.608 RESID 55 (V): HA 3.905 3.905 4.344 -0.439 RESID 55 (V): CA 58.176 58.176 61.235 -3.059 RESID 55 (V): H 7.044 7.044 7.642 -0.598 RESID 56 (D): N 121.492 121.492 123.568 -2.076 RESID 56 (D): HA 4.463 4.463 4.575 -0.112 RESID 56 (D): CA 50.991 50.991 55.125 -4.134 RESID 56 (D): H 7.560 7.560 7.607 -0.047 RESID 57 (A): N 131.811 131.811 123.937 7.874 RESID 57 (A): HA 4.053 4.053 4.069 -0.016 RESID 57 (A): CA 51.480 51.480 54.423 -2.943 RESID 57 (A): H 8.359 8.359 8.340 0.019 RESID 58 (D): N 113.609 113.609 117.220 -3.611 RESID 58 (D): HA 4.453 4.453 4.673 -0.220 RESID 58 (D): CA 49.916 49.916 53.708 -3.792 RESID 58 (D): H 7.978 7.978 8.269 -0.291 RESID 59 (G): N 108.143 108.143 109.124 -0.981 RESID 59 (G): CA 44.491 44.491 45.823 -1.332 RESID 59 (G): H 7.424 7.424 8.184 -0.760 RESID 60 (N): N 118.109 118.109 119.635 -1.526 RESID 60 (N): HA 4.492 4.492 4.671 -0.179 RESID 60 (N): CA 49.769 49.769 53.498 -3.729 RESID 60 (N): H 7.916 7.916 8.622 -0.706 RESID 61 (G): N 113.247 113.247 109.582 3.665 RESID 61 (G): CA 42.878 42.878 45.524 -2.646 RESID 61 (G): H 10.485 10.485 8.173 2.312 RESID 62 (T): N 108.699 108.699 109.016 -0.317 RESID 62 (T): HA 4.606 4.606 4.851 -0.245 RESID 62 (T): CA 56.661 56.661 59.381 -2.720 RESID 62 (T): H 7.511 7.511 7.194 0.317 RESID 63 (I): N 122.717 122.717 122.151 0.566 RESID 63 (I): HA 4.606 4.606 4.563 0.043 RESID 63 (I): CA 57.101 57.101 59.599 -2.498 RESID 63 (I): H 8.732 8.732 8.107 0.625 RESID 64 (D): N 127.818 127.818 128.977 -1.159 RESID 64 (D): HA 5.075 5.075 5.607 -0.532 RESID 64 (D): CA 49.378 49.378 53.542 -4.164 RESID 64 (D): H 8.707 8.707 8.730 -0.023 RESID 65 (F): N 118.653 118.653 119.813 -1.160 RESID 65 (F): HA 3.861 3.861 4.914 -1.053 RESID 65 (F): CA 60.717 60.717 63.144 -2.426 RESID 65 (F): H 8.847 8.847 9.064 -0.217 RESID 67 (E): N 117.690 117.690 118.118 -0.428 RESID 67 (E): HA 3.861 3.861 4.125 -0.264 RESID 67 (E): CA 56.337 56.337 59.599 -3.262 RESID 67 (E): H 7.948 7.948 8.445 -0.497 RESID 68 (F): N 123.348 123.348 116.754 6.594 RESID 68 (F): HA 3.840 3.840 4.415 -0.575 RESID 68 (F): CA 58.727 58.727 59.708 -0.981 RESID 68 (F): H 8.760 8.760 7.524 1.236 RESID 69 (L): N 118.822 118.822 118.882 -0.060 RESID 69 (L): HA 3.801 3.801 3.913 -0.112 RESID 69 (L): CA 55.158 55.158 57.011 -1.853 RESID 69 (L): H 8.400 8.400 6.931 1.469 RESID 70 (T): N 116.379 116.379 111.920 4.459 RESID 70 (T): HA 3.641 3.641 4.018 -0.377 RESID 70 (T): CA 63.843 63.843 64.718 -0.875 RESID 70 (T): H 7.540 7.540 7.306 0.234 RESID 71 (M): N 121.678 121.678 119.629 2.049 RESID 71 (M): HA 3.752 3.752 4.383 -0.631 RESID 71 (M): CA 56.303 56.303 56.102 0.201 RESID 71 (M): H 7.721 7.721 7.629 0.092 RESID 72 (M): N 116.476 116.476 115.617 0.859 RESID 72 (M): HA 3.774 3.774 4.520 -0.746 RESID 72 (M): CA 53.307 53.307 57.614 -4.307 RESID 72 (M): H 7.969 7.969 7.723 0.246 RESID 73 (A): N 121.540 121.540 120.612 0.928 RESID 73 (A): HA 3.880 3.880 4.345 -0.465 RESID 73 (A): CA 52.095 52.095 53.830 -1.735 RESID 73 (A): H 8.059 8.059 7.516 0.543 RESID 74 (R): N 115.761 115.761 117.879 -2.118 RESID 74 (R): HA 3.883 3.883 4.336 -0.453 RESID 74 (R): CA 55.731 55.731 57.833 -2.102 RESID 74 (R): H 7.353 7.353 7.589 -0.236 RESID 75 (K): N 117.213 117.213 118.519 -1.306 RESID 75 (K): HA 3.905 3.905 4.322 -0.417 RESID 75 (K): CA 53.947 53.947 57.628 -3.681 RESID 75 (K): H 7.621 7.621 8.028 -0.407 RESID 76 (M): N 117.986 117.986 117.898 0.088 RESID 76 (M): HA 4.212 4.212 4.428 -0.216 RESID 76 (M): CA 53.947 53.947 57.906 -3.959 RESID 76 (M): H 7.779 7.779 7.976 -0.197 RESID 77 (K): N 119.979 119.979 114.520 5.459 RESID 77 (K): HA 4.212 4.212 4.347 -0.135 RESID 77 (K): CA 54.283 54.283 56.948 -2.665 RESID 77 (K): H 7.646 7.646 8.240 -0.594 RESID 78 (D): N 119.333 119.333 118.264 1.069 RESID 78 (D): HA 4.562 4.562 4.706 -0.144 RESID 78 (D): CA 52.061 52.061 55.067 -3.006 RESID 78 (D): H 8.007 8.007 8.254 -0.247 RESID 79 (T): N 112.721 112.721 109.542 3.179 RESID 79 (T): HA 4.625 4.625 4.472 0.153 RESID 79 (T): CA 59.030 59.030 62.491 -3.461 RESID 79 (T): H 7.590 7.590 7.715 -0.125 RESID 80 (D): N 122.829 122.829 121.430 1.399 RESID 80 (D): HA 4.180 4.180 4.802 -0.622 RESID 80 (D): CA 50.850 50.850 55.116 -4.266 RESID 80 (D): H 8.349 8.349 8.369 -0.020 RESID 81 (S): N 117.571 117.571 120.440 -2.869 RESID 81 (S): HA 3.861 3.861 4.568 -0.707 RESID 81 (S): CA 57.717 57.717 59.946 -2.229 RESID 81 (S): H 8.235 8.235 8.643 -0.408 RESID 82 (E): N 121.904 121.904 121.953 -0.049 RESID 82 (E): HA 3.883 3.883 4.046 -0.163 RESID 82 (E): CA 56.707 56.707 59.822 -3.115 RESID 82 (E): H 8.372 8.372 7.894 0.478 RESID 83 (E): N 119.340 119.340 117.727 1.613 RESID 83 (E): HA 3.883 3.883 4.099 -0.216 RESID 83 (E): CA 56.606 56.606 59.049 -2.443 RESID 83 (E): H 8.036 8.036 7.990 0.046 RESID 84 (E): N 118.279 118.279 119.968 -1.689 RESID 84 (E): HA 3.871 3.871 4.577 -0.706 RESID 84 (E): CA 56.606 56.606 58.241 -1.635 RESID 84 (E): H 8.153 8.153 8.033 0.120 RESID 85 (I): N 120.905 120.905 119.267 1.638 RESID 85 (I): HA 3.584 3.584 3.947 -0.363 RESID 85 (I): CA 63.439 63.439 64.196 -0.757 RESID 85 (I): H 7.910 7.910 7.909 0.001 RESID 86 (R): N 121.722 121.722 117.645 4.077 RESID 86 (R): HA 3.927 3.927 4.134 -0.207 RESID 86 (R): CA 57.515 57.515 58.127 -0.612 RESID 86 (R): H 8.227 8.227 7.987 0.240 RESID 87 (E): N 118.369 118.369 120.238 -1.869 RESID 87 (E): HA 3.861 3.861 4.123 -0.262 RESID 87 (E): CA 56.606 56.606 59.111 -2.506 RESID 87 (E): H 8.156 8.156 8.112 0.044 RESID 88 (A): N 120.389 120.389 121.210 -0.821 RESID 88 (A): HA 3.949 3.949 4.288 -0.339 RESID 88 (A): CA 52.263 52.263 54.673 -2.410 RESID 88 (A): H 7.884 7.884 7.785 0.099 RESID 89 (F): N 118.191 118.191 117.568 0.623 RESID 89 (F): HA 3.115 3.115 4.357 -1.242 RESID 89 (F): CA 59.703 59.703 60.660 -0.957 RESID 89 (F): H 8.446 8.446 7.752 0.694 RESID 90 (R): N 116.070 116.070 118.064 -1.994 RESID 90 (R): HA 3.905 3.905 4.220 -0.315 RESID 90 (R): CA 56.168 56.168 58.339 -2.171 RESID 90 (R): H 7.762 7.762 7.558 0.204 RESID 91 (V): N 118.202 118.202 117.918 0.284 RESID 91 (V): HA 3.243 3.243 4.023 -0.780 RESID 91 (V): CA 63.357 63.357 64.411 -1.054 RESID 91 (V): H 7.229 7.229 7.667 -0.438 RESID 92 (F): N 113.143 113.143 114.113 -0.970 RESID 92 (F): HA 3.967 3.967 4.321 -0.354 RESID 92 (F): CA 58.029 58.029 59.880 -1.851 RESID 92 (F): H 6.690 6.690 7.477 -0.787 RESID 93 (D): N 116.549 116.549 119.280 -2.731 RESID 93 (D): HA 4.436 4.436 4.753 -0.317 RESID 93 (D): CA 49.525 49.525 54.352 -4.827 RESID 93 (D): H 7.860 7.860 7.667 0.193 RESID 94 (K): N 125.339 125.339 123.261 2.078 RESID 94 (K): HA 3.776 3.776 4.200 -0.424 RESID 94 (K): CA 55.976 55.976 58.727 -2.751 RESID 94 (K): H 7.595 7.595 8.564 -0.969 RESID 95 (D): N 114.015 114.015 118.461 -4.446 RESID 95 (D): HA 4.415 4.415 4.629 -0.214 RESID 95 (D): CA 50.307 50.307 53.809 -3.502 RESID 95 (D): H 8.091 8.091 8.203 -0.112 RESID 96 (G): N 109.044 109.044 108.338 0.706 RESID 96 (G): CA 44.344 44.344 45.699 -1.355 RESID 96 (G): H 7.659 7.659 8.479 -0.820 RESID 97 (N): N 119.575 119.575 118.271 1.304 RESID 97 (N): HA 4.500 4.500 4.559 -0.059 RESID 97 (N): CA 49.916 49.916 53.202 -3.286 RESID 97 (N): H 8.243 8.243 8.347 -0.104 RESID 98 (G): N 112.392 112.392 105.782 6.610 RESID 98 (G): CA 42.292 42.292 45.195 -2.903 RESID 98 (G): H 10.445 10.445 7.775 2.670 RESID 99 (Y): N 116.256 116.256 116.813 -0.557 RESID 99 (Y): HA 4.841 4.841 5.432 -0.591 RESID 99 (Y): CA 53.582 53.582 54.545 -0.963 RESID 99 (Y): H 7.568 7.568 6.891 0.677 RESID 100 (I): N 127.103 127.103 124.242 2.861 RESID 100 (I): HA 4.457 4.457 4.262 0.195 RESID 100 (I): CA 58.616 58.616 61.112 -2.496 RESID 100 (I): H 9.957 9.957 8.070 1.887 RESID 101 (S): N 123.768 123.768 121.814 1.954 RESID 101 (S): HA 4.711 4.711 4.570 0.141 RESID 101 (S): CA 52.897 52.897 57.598 -4.701 RESID 101 (S): H 8.845 8.845 8.267 0.578 RESID 102 (A): N 122.940 122.940 128.055 -5.115 RESID 102 (A): HA 3.733 3.733 4.388 -0.655 RESID 102 (A): CA 53.093 53.093 53.824 -0.731 RESID 102 (A): H 9.185 9.185 9.025 0.160 RESID 103 (A): N 118.443 118.443 120.323 -1.880 RESID 103 (A): HA 3.861 3.861 4.206 -0.345 RESID 103 (A): CA 52.409 52.409 54.636 -2.227 RESID 103 (A): H 8.132 8.132 7.399 0.733 RESID 104 (E): N 120.268 120.268 117.031 3.237 RESID 104 (E): HA 3.839 3.839 4.259 -0.420 RESID 104 (E): CA 56.563 56.563 58.027 -1.464 RESID 104 (E): H 7.782 7.782 8.054 -0.272 RESID 105 (L): N 121.501 121.501 121.082 0.419 RESID 105 (L): HA 3.962 3.962 3.992 -0.030 RESID 105 (L): CA 55.732 55.732 58.688 -2.956 RESID 105 (L): H 8.231 8.231 7.482 0.749 RESID 106 (R): N 118.625 118.625 115.847 2.778 RESID 106 (R): HA 3.861 3.861 4.192 -0.331 RESID 106 (R): CA 57.345 57.345 57.458 -0.113 RESID 106 (R): H 8.774 8.774 8.048 0.726 RESID 107 (H): N 119.052 119.052 118.624 0.428 RESID 107 (H): HA 3.876 3.876 4.428 -0.552 RESID 107 (H): CA 56.807 56.807 58.992 -2.185 RESID 107 (H): H 7.946 7.946 7.784 0.162 RESID 108 (V): N 119.160 119.160 119.413 -0.253 RESID 108 (V): HA 3.442 3.442 3.815 -0.373 RESID 108 (V): CA 64.285 64.285 65.678 -1.393 RESID 108 (V): H 7.713 7.713 8.055 -0.342 RESID 109 (M): N 115.318 115.318 116.303 -0.985 RESID 109 (M): HA 4.139 4.139 4.496 -0.357 RESID 109 (M): CA 54.461 54.461 56.679 -2.218 RESID 109 (M): H 8.130 8.130 7.549 0.581 RESID 110 (T): N 116.846 116.846 115.991 0.855 RESID 110 (T): HA 3.879 3.879 4.040 -0.161 RESID 110 (T): CA 63.845 63.845 65.690 -1.845 RESID 110 (T): H 8.515 8.515 7.803 0.712 RESID 111 (N): N 123.887 123.887 118.056 5.831 RESID 111 (N): HA 4.202 4.202 4.519 -0.317 RESID 111 (N): CA 53.093 53.093 54.915 -1.822 RESID 111 (N): H 7.877 7.877 7.924 -0.047 RESID 112 (L): N 118.372 118.372 115.854 2.518 RESID 112 (L): HA 4.124 4.124 4.495 -0.371 RESID 112 (L): CA 52.653 52.653 55.069 -2.416 RESID 112 (L): H 7.672 7.672 7.373 0.299 RESID 113 (G): N 106.860 106.860 104.149 2.711 RESID 113 (G): CA 42.536 42.536 44.359 -1.823 RESID 113 (G): H 7.704 7.704 7.275 0.429 RESID 114 (E): N 120.133 120.133 120.711 -0.578 RESID 114 (E): HA 4.168 4.168 4.478 -0.310 RESID 114 (E): CA 52.067 52.067 55.633 -3.566 RESID 114 (E): H 7.871 7.871 8.071 -0.200 RESID 115 (K): N 124.987 124.987 122.055 2.932 RESID 115 (K): HA 4.223 4.223 4.351 -0.128 RESID 115 (K): CA 52.848 52.848 56.439 -3.591 RESID 115 (K): H 8.494 8.494 8.458 0.036 RESID 116 (L): N 124.868 124.868 120.383 4.485 RESID 116 (L): HA 4.244 4.244 4.620 -0.376 RESID 116 (L): CA 51.089 51.089 53.785 -2.696 RESID 116 (L): H 7.978 7.978 7.481 0.497 RESID 117 (T): N 114.337 114.337 111.578 2.759 RESID 117 (T): HA 4.611 4.611 4.833 -0.222 RESID 117 (T): CA 57.834 57.834 59.460 -1.626 RESID 117 (T): H 9.129 9.129 8.309 0.820 RESID 118 (D): N 120.881 120.881 122.069 -1.188 RESID 118 (D): HA 4.031 4.031 4.256 -0.225 RESID 118 (D): CA 55.243 55.243 57.496 -2.253 RESID 118 (D): H 8.767 8.767 9.141 -0.374 RESID 119 (E): N 119.298 119.298 119.135 0.163 RESID 119 (E): HA 3.927 3.927 4.246 -0.319 RESID 119 (E): CA 57.149 57.149 58.319 -1.170 RESID 119 (E): H 8.521 8.521 8.352 0.169 RESID 120 (E): N 120.118 120.118 119.881 0.237 RESID 120 (E): HA 3.847 3.847 4.235 -0.388 RESID 120 (E): CA 56.319 56.319 57.965 -1.646 RESID 120 (E): H 7.577 7.577 8.004 -0.427 RESID 121 (V): N 122.079 122.079 120.504 1.575 RESID 121 (V): HA 3.423 3.423 3.841 -0.418 RESID 121 (V): CA 64.090 64.090 65.208 -1.118 RESID 121 (V): H 7.852 7.852 7.626 0.226 RESID 122 (D): N 120.225 120.225 118.941 1.284 RESID 122 (D): HA 4.170 4.170 4.356 -0.186 RESID 122 (D): CA 54.901 54.901 57.072 -2.171 RESID 122 (D): H 7.882 7.882 8.085 -0.203 RESID 123 (E): N 119.175 119.175 118.133 1.042 RESID 123 (E): HA 3.796 3.796 4.110 -0.314 RESID 123 (E): CA 56.612 56.612 58.155 -1.543 RESID 123 (E): H 7.814 7.814 7.624 0.190 RESID 124 (M): N 119.067 119.067 117.018 2.049 RESID 124 (M): HA 3.818 3.818 4.371 -0.553 RESID 124 (M): CA 56.905 56.905 56.764 0.141 RESID 124 (M): H 7.431 7.431 7.805 -0.374 RESID 125 (I): N 118.171 118.171 120.477 -2.306 RESID 125 (I): HA 3.380 3.380 3.563 -0.183 RESID 125 (I): CA 60.131 60.131 64.749 -4.618 RESID 125 (I): H 7.710 7.710 7.546 0.164 RESID 126 (R): N 117.910 117.910 119.080 -1.170 RESID 126 (R): HA 3.883 3.883 4.102 -0.219 RESID 126 (R): CA 56.673 56.673 58.307 -1.634 RESID 126 (R): H 7.951 7.951 7.701 0.250 RESID 127 (E): N 117.507 117.507 118.750 -1.243 RESID 127 (E): HA 3.861 3.861 4.063 -0.202 RESID 127 (E): CA 56.319 56.319 58.715 -2.396 RESID 127 (E): H 7.600 7.600 7.787 -0.187 RESID 128 (A): N 116.595 116.595 120.102 -3.507 RESID 128 (A): HA 4.500 4.500 4.415 0.085 RESID 128 (A): CA 48.205 48.205 51.601 -3.396 RESID 128 (A): H 7.171 7.171 7.496 -0.325 RESID 129 (D): N 118.048 118.048 119.689 -1.641 RESID 129 (D): HA 4.351 4.351 4.442 -0.091 RESID 129 (D): CA 51.822 51.822 54.361 -2.539 RESID 129 (D): H 7.830 7.830 8.077 -0.247 RESID 130 (I): N 128.000 128.000 121.164 6.836 RESID 130 (I): HA 3.797 3.797 4.020 -0.223 RESID 130 (I): CA 60.522 60.522 61.943 -1.421 RESID 130 (I): H 8.140 8.140 8.625 -0.485 RESID 131 (D): N 116.678 116.678 120.224 -3.546 RESID 131 (D): HA 4.343 4.343 4.485 -0.142 RESID 131 (D): CA 51.187 51.187 55.146 -3.959 RESID 131 (D): H 8.188 8.188 7.656 0.532 RESID 132 (G): N 108.469 108.469 106.946 1.523 RESID 132 (G): CA 44.638 44.638 46.107 -1.469 RESID 132 (G): H 7.551 7.551 8.799 -1.248 RESID 133 (D): N 120.377 120.377 120.296 0.081 RESID 133 (D): HA 4.329 4.329 4.728 -0.399 RESID 133 (D): CA 50.942 50.942 52.677 -1.735 RESID 133 (D): H 8.211 8.211 7.934 0.277 RESID 134 (G): N 112.182 112.182 106.456 5.726 RESID 134 (G): CA 43.122 43.122 45.397 -2.275 RESID 134 (G): H 9.933 9.933 8.554 1.379 RESID 135 (Q): N 115.288 115.288 116.349 -1.061 RESID 135 (Q): HA 4.844 4.844 5.041 -0.197 RESID 135 (Q): CA 50.454 50.454 53.258 -2.804 RESID 135 (Q): H 7.840 7.840 7.486 0.354 RESID 136 (V): N 125.238 125.238 115.185 10.053 RESID 136 (V): HA 5.139 5.139 4.494 0.645 RESID 136 (V): CA 58.713 58.713 59.868 -1.155 RESID 136 (V): H 8.977 8.977 8.005 0.972 RESID 137 (N): N 129.014 129.014 122.794 6.220 RESID 137 (N): HA 5.156 5.156 5.425 -0.269 RESID 137 (N): CA 48.352 48.352 51.983 -3.631 RESID 137 (N): H 9.391 9.391 8.521 0.870 RESID 138 (Y): N 118.562 118.562 117.338 1.224 RESID 138 (Y): HA 4.277 4.277 4.800 -0.523 RESID 138 (Y): CA 59.669 59.669 60.262 -0.593 RESID 138 (Y): H 8.153 8.153 8.458 -0.305 RESID 139 (E): N 118.555 118.555 119.020 -0.465 RESID 139 (E): HA 3.511 3.511 4.080 -0.569 RESID 139 (E): CA 57.540 57.540 58.940 -1.400 RESID 139 (E): H 7.985 7.985 8.064 -0.079 RESID 140 (E): N 119.774 119.774 118.725 1.049 RESID 140 (E): HA 3.774 3.774 4.111 -0.337 RESID 140 (E): CA 56.025 56.025 59.432 -3.408 RESID 140 (E): H 8.665 8.665 7.743 0.922 RESID 141 (F): N 124.147 124.147 117.811 6.336 RESID 141 (F): HA 3.627 3.627 4.350 -0.723 RESID 141 (F): CA 59.447 59.447 61.425 -1.978 RESID 141 (F): H 8.520 8.520 7.921 0.599 RESID 142 (V): N 119.144 119.144 115.720 3.424 RESID 142 (V): HA 2.947 2.947 3.807 -0.860 RESID 142 (V): CA 64.432 64.432 65.314 -0.882 RESID 142 (V): H 8.642 8.642 7.811 0.831 RESID 143 (Q): N 120.173 120.173 117.828 2.345 RESID 143 (Q): HA 3.726 3.726 4.139 -0.413 RESID 143 (Q): CA 56.514 56.514 58.157 -1.643 RESID 143 (Q): H 7.795 7.795 7.544 0.251 RESID 144 (M): N 118.573 118.573 118.454 0.119 RESID 144 (M): HA 3.832 3.832 4.380 -0.548 RESID 144 (M): CA 55.683 55.683 57.294 -1.611 RESID 144 (M): H 7.401 7.401 7.930 -0.529 RESID 145 (M): N 114.177 114.177 117.222 -3.045 RESID 145 (M): HA 3.905 3.905 4.309 -0.404 RESID 145 (M): CA 53.630 53.630 57.982 -4.352 RESID 145 (M): H 7.531 7.531 8.436 -0.905 RESID 146 (T): N 109.158 109.158 112.437 -3.279 RESID 146 (T): HA 4.587 4.587 4.322 0.265 RESID 146 (T): CA 59.251 59.251 64.246 -4.995 RESID 146 (T): H 7.587 7.587 7.746 -0.159 RESID 147 (A): N 126.868 126.868 123.798 3.070 RESID 147 (A): HA 4.095 4.095 4.616 -0.521 RESID 147 (A): CA 50.307 50.307 50.675 -0.368 RESID 147 (A): H 7.381 7.381 7.470 -0.089 N HA C CA CB H RESID 3 (Q): -0.650 -0.307 ----- -2.525 ----- -0.252 RESID 4 (L): -0.162 -0.306 ----- -3.071 ----- -0.280 RESID 5 (T): -4.587 -0.172 ----- -2.707 ----- 0.520 RESID 6 (E): -0.476 -0.215 ----- -2.351 ----- 0.171 RESID 7 (E): 2.731 -0.315 ----- -1.361 ----- 0.027 RESID 8 (Q): 1.367 -0.696 ----- -1.431 ----- -0.164 RESID 9 (I): 0.241 -0.370 ----- -0.081 ----- 0.150 RESID 10 (A): -1.448 -0.123 ----- -2.683 ----- -0.001 RESID 11 (E): 1.557 -0.210 ----- -1.879 ----- -0.897 RESID 12 (F): 0.281 0.194 ----- -3.746 ----- 0.946 RESID 13 (K): 5.110 -0.819 ----- -1.524 ----- 0.712 RESID 14 (E): -0.421 -0.130 ----- -2.911 ----- -0.593 RESID 15 (A): 2.456 -0.078 ----- -1.333 ----- -0.314 RESID 16 (F): 1.099 -0.261 ----- -0.424 ----- 1.014 RESID 17 (S): -1.879 -0.480 ----- -1.621 ----- 0.224 RESID 18 (L): 2.487 -0.323 ----- -1.869 ----- 0.118 RESID 19 (F): 1.649 -0.542 ----- 1.896 ----- 0.416 RESID 20 (D): -4.937 -0.510 ----- -4.481 ----- 0.429 RESID 21 (K): 1.397 -0.404 ----- -2.058 ----- -0.825 RESID 22 (D): -5.771 -0.359 ----- -3.632 ----- -0.284 RESID 23 (G): -0.642 ----- ----- -1.497 ----- -0.658 RESID 24 (D): 1.449 -0.278 ----- -2.743 ----- -0.152 RESID 25 (G): 3.600 ----- ----- -2.655 ----- 2.080 RESID 26 (T): -0.348 -0.420 ----- -3.697 ----- 0.244 RESID 27 (I): 7.149 0.045 ----- -0.941 ----- 1.752 RESID 28 (T): 2.239 0.322 ----- -4.996 ----- -0.043 RESID 29 (T): -3.878 -0.259 ----- -1.363 ----- 0.115 RESID 30 (K): 3.795 -0.192 ----- -1.824 ----- -0.558 RESID 31 (E): 2.577 -0.276 ----- -1.360 ----- -0.027 RESID 32 (L): 0.085 -0.055 ----- -1.986 ----- 1.086 RESID 33 (G): -0.405 ----- ----- -1.387 ----- 0.396 RESID 34 (T): -0.341 -0.371 ----- -1.975 ----- 0.546 RESID 35 (V): 5.593 ----- ----- ----- ----- -0.277 RESID 36 (M): -2.327 -0.401 ----- 0.030 ----- -0.210 RESID 37 (R): -1.533 0.616 ----- -3.030 ----- 0.222 RESID 38 (S): 6.564 -0.241 ----- -0.182 ----- 0.048 RESID 39 (L): -2.432 0.046 ----- -4.592 ----- -0.383 RESID 40 (G): -0.471 ----- ----- -2.397 ----- -0.445 RESID 41 (Q): -4.051 0.011 ----- -3.730 ----- 0.117 RESID 42 (N): -6.789 0.121 ----- -1.564 ----- 0.135 RESID 44 (T): -0.751 0.052 ----- -3.636 ----- 0.740 RESID 45 (E): -1.021 -0.109 ----- -3.459 ----- -0.138 RESID 46 (A): -0.201 -0.330 ----- -2.181 ----- 0.002 RESID 47 (E): 0.274 -0.243 ----- -2.453 ----- -0.902 RESID 48 (L): 6.078 -0.589 ----- -1.328 ----- 0.466 RESID 49 (Q): -0.218 -0.157 ----- -2.301 ----- 0.377 RESID 50 (D): 0.704 -0.370 ----- -1.229 ----- 0.295 RESID 51 (M): 2.216 -0.429 ----- -2.120 ----- 0.370 RESID 52 (I): -0.240 -0.577 ----- -1.314 ----- -0.337 RESID 53 (N): -1.925 -0.356 ----- -3.242 ----- 0.215 RESID 54 (E): -1.662 -0.266 ----- -2.171 ----- -0.482 RESID 55 (V): -7.608 -0.439 ----- -3.059 ----- -0.598 RESID 56 (D): -2.076 -0.112 ----- -4.134 ----- -0.047 RESID 57 (A): 7.874 -0.016 ----- -2.943 ----- 0.019 RESID 58 (D): -3.611 -0.220 ----- -3.792 ----- -0.291 RESID 59 (G): -0.981 ----- ----- -1.332 ----- -0.760 RESID 60 (N): -1.526 -0.179 ----- -3.729 ----- -0.706 RESID 61 (G): 3.665 ----- ----- -2.646 ----- 2.312 RESID 62 (T): -0.317 -0.245 ----- -2.720 ----- 0.317 RESID 63 (I): 0.566 0.043 ----- -2.498 ----- 0.625 RESID 64 (D): -1.159 -0.532 ----- -4.164 ----- -0.023 RESID 65 (F): -1.160 -1.053 ----- -2.426 ----- -0.217 RESID 67 (E): -0.428 -0.264 ----- -3.262 ----- -0.497 RESID 68 (F): 6.594 -0.575 ----- -0.981 ----- 1.236 RESID 69 (L): -0.060 -0.112 ----- -1.853 ----- 1.469 RESID 70 (T): 4.459 -0.377 ----- -0.875 ----- 0.234 RESID 71 (M): 2.049 -0.631 ----- 0.201 ----- 0.092 RESID 72 (M): 0.859 -0.746 ----- -4.307 ----- 0.246 RESID 73 (A): 0.928 -0.465 ----- -1.735 ----- 0.543 RESID 74 (R): -2.118 -0.453 ----- -2.102 ----- -0.236 RESID 75 (K): -1.306 -0.417 ----- -3.681 ----- -0.407 RESID 76 (M): 0.088 -0.216 ----- -3.959 ----- -0.197 RESID 77 (K): 5.459 -0.135 ----- -2.665 ----- -0.594 RESID 78 (D): 1.069 -0.144 ----- -3.006 ----- -0.247 RESID 79 (T): 3.179 0.153 ----- -3.461 ----- -0.125 RESID 80 (D): 1.399 -0.622 ----- -4.266 ----- -0.020 RESID 81 (S): -2.869 -0.707 ----- -2.229 ----- -0.408 RESID 82 (E): -0.049 -0.163 ----- -3.115 ----- 0.478 RESID 83 (E): 1.613 -0.216 ----- -2.443 ----- 0.046 RESID 84 (E): -1.689 -0.706 ----- -1.635 ----- 0.120 RESID 85 (I): 1.638 -0.363 ----- -0.757 ----- 0.001 RESID 86 (R): 4.077 -0.207 ----- -0.612 ----- 0.240 RESID 87 (E): -1.869 -0.262 ----- -2.506 ----- 0.044 RESID 88 (A): -0.821 -0.339 ----- -2.410 ----- 0.099 RESID 89 (F): 0.623 -1.242 ----- -0.957 ----- 0.694 RESID 90 (R): -1.994 -0.315 ----- -2.171 ----- 0.204 RESID 91 (V): 0.284 -0.780 ----- -1.054 ----- -0.438 RESID 92 (F): -0.970 -0.354 ----- -1.851 ----- -0.787 RESID 93 (D): -2.731 -0.317 ----- -4.827 ----- 0.193 RESID 94 (K): 2.078 -0.424 ----- -2.751 ----- -0.969 RESID 95 (D): -4.446 -0.214 ----- -3.502 ----- -0.112 RESID 96 (G): 0.706 ----- ----- -1.355 ----- -0.820 RESID 97 (N): 1.304 -0.059 ----- -3.286 ----- -0.104 RESID 98 (G): 6.610 ----- ----- -2.903 ----- 2.670 RESID 99 (Y): -0.557 -0.591 ----- -0.963 ----- 0.677 RESID 100 (I): 2.861 0.195 ----- -2.496 ----- 1.887 RESID 101 (S): 1.954 0.141 ----- -4.701 ----- 0.578 RESID 102 (A): -5.115 -0.655 ----- -0.731 ----- 0.160 RESID 103 (A): -1.880 -0.345 ----- -2.227 ----- 0.733 RESID 104 (E): 3.237 -0.420 ----- -1.464 ----- -0.272 RESID 105 (L): 0.419 -0.030 ----- -2.956 ----- 0.749 RESID 106 (R): 2.778 -0.331 ----- -0.113 ----- 0.726 RESID 107 (H): 0.428 -0.552 ----- -2.185 ----- 0.162 RESID 108 (V): -0.253 -0.373 ----- -1.393 ----- -0.342 RESID 109 (M): -0.985 -0.357 ----- -2.218 ----- 0.581 RESID 110 (T): 0.855 -0.161 ----- -1.845 ----- 0.712 RESID 111 (N): 5.831 -0.317 ----- -1.822 ----- -0.047 RESID 112 (L): 2.518 -0.371 ----- -2.416 ----- 0.299 RESID 113 (G): 2.711 ----- ----- -1.823 ----- 0.429 RESID 114 (E): -0.578 -0.310 ----- -3.566 ----- -0.200 RESID 115 (K): 2.932 -0.128 ----- -3.591 ----- 0.036 RESID 116 (L): 4.485 -0.376 ----- -2.696 ----- 0.497 RESID 117 (T): 2.759 -0.222 ----- -1.626 ----- 0.820 RESID 118 (D): -1.188 -0.225 ----- -2.253 ----- -0.374 RESID 119 (E): 0.163 -0.319 ----- -1.170 ----- 0.169 RESID 120 (E): 0.237 -0.388 ----- -1.646 ----- -0.427 RESID 121 (V): 1.575 -0.418 ----- -1.118 ----- 0.226 RESID 122 (D): 1.284 -0.186 ----- -2.171 ----- -0.203 RESID 123 (E): 1.042 -0.314 ----- -1.543 ----- 0.190 RESID 124 (M): 2.049 -0.553 ----- 0.141 ----- -0.374 RESID 125 (I): -2.306 -0.183 ----- -4.618 ----- 0.164 RESID 126 (R): -1.170 -0.219 ----- -1.634 ----- 0.250 RESID 127 (E): -1.243 -0.202 ----- -2.396 ----- -0.187 RESID 128 (A): -3.507 0.085 ----- -3.396 ----- -0.325 RESID 129 (D): -1.641 -0.091 ----- -2.539 ----- -0.247 RESID 130 (I): 6.836 -0.223 ----- -1.421 ----- -0.485 RESID 131 (D): -3.546 -0.142 ----- -3.959 ----- 0.532 RESID 132 (G): 1.523 ----- ----- -1.469 ----- -1.248 RESID 133 (D): 0.081 -0.399 ----- -1.735 ----- 0.277 RESID 134 (G): 5.726 ----- ----- -2.275 ----- 1.379 RESID 135 (Q): -1.061 -0.197 ----- -2.804 ----- 0.354 RESID 136 (V): 10.053 0.645 ----- -1.155 ----- 0.972 RESID 137 (N): 6.220 -0.269 ----- -3.631 ----- 0.870 RESID 138 (Y): 1.224 -0.523 ----- -0.593 ----- -0.305 RESID 139 (E): -0.465 -0.569 ----- -1.400 ----- -0.079 RESID 140 (E): 1.049 -0.337 ----- -3.408 ----- 0.922 RESID 141 (F): 6.336 -0.723 ----- -1.978 ----- 0.599 RESID 142 (V): 3.424 -0.860 ----- -0.882 ----- 0.831 RESID 143 (Q): 2.345 -0.413 ----- -1.643 ----- 0.251 RESID 144 (M): 0.119 -0.548 ----- -1.611 ----- -0.529 RESID 145 (M): -3.045 -0.404 ----- -4.352 ----- -0.905 RESID 146 (T): -3.279 0.265 ----- -4.995 ----- -0.159 RESID 147 (A): 3.070 -0.521 ----- -0.368 ----- -0.089 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 144 Average Difference: -0.600 +/- 3.015 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 154 Average Difference: 0.242 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.570 ppm Count: 143 Average Difference: 2.268 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 144 Average Difference: -0.134 +/- 0.631 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 120.128 0.221 RESID 2 (D): HA 4.585 4.585 4.829 -0.244 RESID 2 (D): CA 51.960 51.960 53.916 -1.956 RESID 2 (D): H 8.502 8.502 8.321 0.181 RESID 3 (Q): N 119.648 119.648 120.659 -1.011 RESID 3 (Q): HA 4.212 4.212 4.551 -0.339 RESID 3 (Q): CA 52.735 52.735 55.096 -2.361 RESID 3 (Q): H 8.200 8.200 8.468 -0.268 RESID 4 (L): N 123.025 123.025 124.568 -1.543 RESID 4 (L): HA 4.540 4.540 4.613 -0.073 RESID 4 (L): CA 51.658 51.658 54.520 -2.861 RESID 4 (L): H 8.181 8.181 8.430 -0.249 RESID 5 (T): N 112.894 112.894 114.763 -1.869 RESID 5 (T): HA 4.271 4.271 4.559 -0.288 RESID 5 (T): CA 57.687 57.687 59.873 -2.186 RESID 5 (T): H 8.615 8.615 7.838 0.777 RESID 6 (E): N 120.209 120.209 119.738 0.471 RESID 6 (E): HA 3.797 3.797 4.031 -0.234 RESID 6 (E): CA 57.247 57.247 59.616 -2.369 RESID 6 (E): H 8.882 8.882 8.770 0.112 RESID 7 (E): N 119.415 119.415 116.101 3.314 RESID 7 (E): HA 3.861 3.861 4.182 -0.321 RESID 7 (E): CA 57.198 57.198 58.419 -1.221 RESID 7 (E): H 8.545 8.545 8.421 0.124 RESID 8 (Q): N 119.809 119.809 117.928 1.881 RESID 8 (Q): HA 3.861 3.861 4.650 -0.789 RESID 8 (Q): CA 55.976 55.976 57.318 -1.342 RESID 8 (Q): H 7.587 7.587 7.599 -0.012 RESID 9 (I): N 119.415 119.415 119.949 -0.534 RESID 9 (I): HA 3.712 3.712 3.898 -0.186 RESID 9 (I): CA 63.796 63.796 64.205 -0.409 RESID 9 (I): H 8.268 8.268 7.896 0.372 RESID 10 (A): N 121.044 121.044 122.371 -1.327 RESID 10 (A): HA 3.925 3.925 4.068 -0.143 RESID 10 (A): CA 52.702 52.702 55.922 -3.220 RESID 10 (A): H 7.840 7.840 8.158 -0.318 RESID 11 (E): N 119.113 119.113 116.434 2.679 RESID 11 (E): HA 3.949 3.949 4.401 -0.452 RESID 11 (E): CA 56.563 56.563 58.203 -1.640 RESID 11 (E): H 7.635 7.635 8.560 -0.925 RESID 12 (F): N 119.662 119.662 119.956 -0.294 RESID 12 (F): HA 4.777 4.777 4.594 0.183 RESID 12 (F): CA 56.954 56.954 59.937 -2.983 RESID 12 (F): H 8.446 8.446 7.859 0.587 RESID 13 (K): N 123.557 123.557 118.722 4.835 RESID 13 (K): HA 3.903 3.903 4.718 -0.815 RESID 13 (K): CA 57.296 57.296 58.880 -1.584 RESID 13 (K): H 9.107 9.107 8.670 0.437 RESID 14 (E): N 119.239 119.239 119.808 -0.569 RESID 14 (E): HA 3.949 3.949 4.142 -0.193 RESID 14 (E): CA 56.465 56.465 59.148 -2.683 RESID 14 (E): H 7.652 7.652 8.273 -0.621 RESID 15 (A): N 122.048 122.048 119.313 2.735 RESID 15 (A): HA 3.993 3.993 4.465 -0.472 RESID 15 (A): CA 52.751 52.751 53.829 -1.078 RESID 15 (A): H 7.781 7.781 8.256 -0.475 RESID 16 (F): N 118.962 118.962 119.539 -0.577 RESID 16 (F): HA 3.095 3.095 4.241 -1.146 RESID 16 (F): CA 59.544 59.544 59.769 -0.225 RESID 16 (F): H 8.767 8.767 8.211 0.556 RESID 17 (S): N 111.534 111.534 114.139 -2.605 RESID 17 (S): HA 3.883 3.883 4.247 -0.364 RESID 17 (S): CA 58.567 58.567 60.648 -2.081 RESID 17 (S): H 7.828 7.828 7.941 -0.113 RESID 18 (L): N 121.260 121.260 117.626 3.634 RESID 18 (L): HA 3.861 3.861 4.103 -0.242 RESID 18 (L): CA 54.608 54.608 55.967 -1.359 RESID 18 (L): H 7.240 7.240 7.258 -0.018 RESID 19 (F): N 114.235 114.235 112.834 1.401 RESID 19 (F): HA 3.963 3.963 4.219 -0.256 RESID 19 (F): CA 57.247 57.247 58.756 -1.509 RESID 19 (F): H 7.070 7.070 7.215 -0.145 RESID 20 (D): N 115.761 115.761 117.960 -2.199 RESID 20 (D): HA 4.343 4.343 4.825 -0.482 RESID 20 (D): CA 49.476 49.476 52.650 -3.174 RESID 20 (D): H 7.667 7.667 7.322 0.345 RESID 21 (K): N 124.906 124.906 124.015 0.891 RESID 21 (K): HA 3.786 3.786 4.043 -0.257 RESID 21 (K): CA 56.025 56.025 58.894 -2.869 RESID 21 (K): H 7.548 7.548 8.514 -0.966 RESID 22 (D): N 113.609 113.609 117.532 -3.923 RESID 22 (D): HA 4.431 4.431 4.753 -0.322 RESID 22 (D): CA 49.965 49.965 53.095 -3.130 RESID 22 (D): H 7.952 7.952 7.669 0.283 RESID 23 (G): N 109.369 109.369 108.891 0.478 RESID 23 (G): CA 44.442 44.442 45.903 -1.461 RESID 23 (G): H 7.602 7.602 8.134 -0.532 RESID 24 (D): N 120.643 120.643 120.490 0.153 RESID 24 (D): HA 4.329 4.329 4.729 -0.400 RESID 24 (D): CA 51.040 51.040 54.883 -3.843 RESID 24 (D): H 8.266 8.266 8.076 0.190 RESID 25 (G): N 113.205 113.205 107.241 5.964 RESID 25 (G): CA 42.683 42.683 45.353 -2.671 RESID 25 (G): H 10.543 10.543 8.695 1.848 RESID 26 (T): N 112.852 112.852 111.385 1.467 RESID 26 (T): HA 5.140 5.140 5.851 -0.711 RESID 26 (T): CA 56.954 56.954 59.353 -2.399 RESID 26 (T): H 8.020 8.020 7.423 0.597 RESID 27 (I): N 127.005 127.005 120.615 6.390 RESID 27 (I): HA 4.670 4.670 4.516 0.154 RESID 27 (I): CA 57.931 57.931 58.835 -0.904 RESID 27 (I): H 9.689 9.689 8.568 1.121 RESID 28 (T): N 116.439 116.439 114.787 1.652 RESID 28 (T): HA 4.713 4.713 4.590 0.123 RESID 28 (T): CA 56.612 56.612 60.902 -4.290 RESID 28 (T): H 8.275 8.275 8.644 -0.369 RESID 29 (T): N 113.258 113.258 117.864 -4.606 RESID 29 (T): HA 3.612 3.612 4.054 -0.442 RESID 29 (T): CA 63.845 63.845 64.621 -0.776 RESID 29 (T): H 9.057 9.057 8.888 0.169 RESID 30 (K): N 121.230 121.230 118.612 2.618 RESID 30 (K): HA 4.003 4.003 4.198 -0.195 RESID 30 (K): CA 56.465 56.465 58.317 -1.852 RESID 30 (K): H 7.578 7.578 8.168 -0.590 RESID 31 (E): N 122.002 122.002 120.746 1.256 RESID 31 (E): HA 3.840 3.840 4.113 -0.273 RESID 31 (E): CA 57.149 57.149 59.042 -1.893 RESID 31 (E): H 7.712 7.712 7.607 0.105 RESID 32 (L): N 119.182 119.182 119.727 -0.545 RESID 32 (L): HA 3.925 3.925 4.246 -0.321 RESID 32 (L): CA 55.529 55.529 58.309 -2.780 RESID 32 (L): H 8.520 8.520 7.622 0.898 RESID 33 (G): N 103.688 103.688 103.597 0.091 RESID 33 (G): CA 45.664 45.664 47.031 -1.367 RESID 33 (G): H 8.384 8.384 8.795 -0.411 RESID 34 (T): N 117.399 117.399 117.066 0.333 RESID 34 (T): HA 3.816 3.816 4.264 -0.448 RESID 34 (T): CA 64.285 64.285 65.713 -1.428 RESID 34 (T): H 7.928 7.928 7.337 0.591 RESID 35 (V): N 120.256 120.256 118.968 1.288 RESID 35 (V): H 7.091 7.091 7.400 -0.309 RESID 36 (M): N 117.757 117.757 119.173 -1.416 RESID 36 (M): HA 3.861 3.861 4.126 -0.265 RESID 36 (M): CA 57.101 57.101 59.510 -2.409 RESID 36 (M): H 8.321 8.321 8.388 -0.067 RESID 37 (R): N 117.647 117.647 118.387 -0.740 RESID 37 (R): HA 4.654 4.654 3.982 0.672 RESID 37 (R): CA 56.172 56.172 59.471 -3.300 RESID 37 (R): H 8.236 8.236 8.142 0.094 RESID 38 (S): N 118.974 118.974 113.307 5.667 RESID 38 (S): HA 4.074 4.074 4.362 -0.288 RESID 38 (S): CA 59.251 59.251 60.205 -0.954 RESID 38 (S): H 7.874 7.874 8.087 -0.213 RESID 39 (L): N 118.804 118.804 115.992 2.812 RESID 39 (L): HA 4.074 4.074 4.071 0.003 RESID 39 (L): CA 51.333 51.333 55.703 -4.370 RESID 39 (L): H 7.258 7.258 7.399 -0.141 RESID 40 (G): N 104.887 104.887 105.902 -1.015 RESID 40 (G): CA 42.878 42.878 44.979 -2.101 RESID 40 (G): H 7.462 7.462 7.631 -0.169 RESID 41 (Q): N 118.032 118.032 121.821 -3.789 RESID 41 (Q): HA 4.390 4.390 4.446 -0.056 RESID 41 (Q): CA 51.187 51.187 54.557 -3.370 RESID 41 (Q): H 7.860 7.860 7.768 0.092 RESID 42 (N): N 115.627 115.627 124.515 -8.888 RESID 42 (N): HA 5.054 5.054 4.987 0.067 RESID 42 (N): CA 48.694 48.694 50.624 -1.930 RESID 42 (N): H 8.566 8.566 8.494 0.072 RESID 44 (T): N 113.553 113.553 113.744 -0.191 RESID 44 (T): HA 4.321 4.321 4.255 0.066 RESID 44 (T): CA 57.638 57.638 61.938 -4.300 RESID 44 (T): H 8.907 8.907 8.036 0.871 RESID 45 (E): N 120.447 120.447 120.430 0.017 RESID 45 (E): HA 3.817 3.817 3.967 -0.150 RESID 45 (E): CA 57.101 57.101 59.462 -2.361 RESID 45 (E): H 8.654 8.654 8.750 -0.096 RESID 46 (A): N 120.615 120.615 121.621 -1.006 RESID 46 (A): HA 3.925 3.925 4.277 -0.352 RESID 46 (A): CA 52.311 52.311 53.833 -1.522 RESID 46 (A): H 8.137 8.137 8.086 0.051 RESID 47 (E): N 118.078 118.078 118.146 -0.068 RESID 47 (E): HA 3.876 3.876 4.133 -0.257 RESID 47 (E): CA 56.270 56.270 58.769 -2.499 RESID 47 (E): H 7.589 7.589 8.472 -0.883 RESID 48 (L): N 120.241 120.241 113.926 6.315 RESID 48 (L): HA 3.927 3.927 4.571 -0.644 RESID 48 (L): CA 55.048 55.048 56.665 -1.617 RESID 48 (L): H 7.868 7.868 7.365 0.503 RESID 49 (Q): N 117.939 117.939 119.876 -1.937 RESID 49 (Q): HA 3.901 3.901 4.078 -0.177 RESID 49 (Q): CA 55.732 55.732 57.970 -2.238 RESID 49 (Q): H 8.031 8.031 7.961 0.070 RESID 50 (D): N 119.284 119.284 119.634 -0.350 RESID 50 (D): HA 4.179 4.179 4.497 -0.318 RESID 50 (D): CA 54.706 54.706 56.662 -1.956 RESID 50 (D): H 8.010 8.010 7.766 0.244 RESID 51 (M): N 119.253 119.253 116.373 2.880 RESID 51 (M): HA 3.923 3.923 4.508 -0.585 RESID 51 (M): CA 56.563 56.563 56.599 -0.036 RESID 51 (M): H 7.609 7.609 7.368 0.241 RESID 52 (I): N 117.584 117.584 118.614 -1.030 RESID 52 (I): HA 3.328 3.328 3.934 -0.606 RESID 52 (I): CA 61.890 61.890 62.125 -0.235 RESID 52 (I): H 7.514 7.514 7.336 0.178 RESID 53 (N): N 117.126 117.126 118.660 -1.534 RESID 53 (N): HA 4.222 4.222 4.550 -0.328 RESID 53 (N): CA 53.093 53.093 55.830 -2.736 RESID 53 (N): H 8.418 8.418 8.089 0.329 RESID 54 (E): N 116.395 116.395 118.148 -1.753 RESID 54 (E): HA 3.861 3.861 4.158 -0.297 RESID 54 (E): CA 56.123 56.123 58.354 -2.231 RESID 54 (E): H 7.460 7.460 7.978 -0.518 RESID 55 (V): N 108.622 108.622 115.540 -6.918 RESID 55 (V): HA 3.905 3.905 4.291 -0.386 RESID 55 (V): CA 58.176 58.176 61.179 -3.003 RESID 55 (V): H 7.044 7.044 7.309 -0.265 RESID 56 (D): N 121.492 121.492 122.158 -0.666 RESID 56 (D): HA 4.463 4.463 4.583 -0.120 RESID 56 (D): CA 50.991 50.991 53.934 -2.943 RESID 56 (D): H 7.560 7.560 7.720 -0.160 RESID 57 (A): N 131.811 131.811 123.141 8.670 RESID 57 (A): HA 4.053 4.053 4.151 -0.098 RESID 57 (A): CA 51.480 51.480 53.877 -2.397 RESID 57 (A): H 8.359 8.359 7.937 0.422 RESID 58 (D): N 113.609 113.609 117.771 -4.162 RESID 58 (D): HA 4.453 4.453 4.680 -0.227 RESID 58 (D): CA 49.916 49.916 54.066 -4.150 RESID 58 (D): H 7.978 7.978 8.366 -0.388 RESID 59 (G): N 108.143 108.143 108.916 -0.773 RESID 59 (G): CA 44.491 44.491 45.695 -1.204 RESID 59 (G): H 7.424 7.424 8.189 -0.765 RESID 60 (N): N 118.109 118.109 120.406 -2.297 RESID 60 (N): HA 4.492 4.492 4.730 -0.238 RESID 60 (N): CA 49.769 49.769 52.835 -3.066 RESID 60 (N): H 7.916 7.916 8.230 -0.314 RESID 61 (G): N 113.247 113.247 108.370 4.877 RESID 61 (G): CA 42.878 42.878 46.126 -3.248 RESID 61 (G): H 10.485 10.485 8.349 2.136 RESID 62 (T): N 108.699 108.699 109.755 -1.056 RESID 62 (T): HA 4.606 4.606 4.792 -0.186 RESID 62 (T): CA 56.661 56.661 59.917 -3.256 RESID 62 (T): H 7.511 7.511 7.322 0.189 RESID 63 (I): N 122.717 122.717 121.953 0.764 RESID 63 (I): HA 4.606 4.606 4.372 0.234 RESID 63 (I): CA 57.101 57.101 60.024 -2.923 RESID 63 (I): H 8.732 8.732 8.078 0.654 RESID 64 (D): N 127.818 127.818 125.675 2.143 RESID 64 (D): HA 5.075 5.075 5.452 -0.377 RESID 64 (D): CA 49.378 49.378 54.257 -4.879 RESID 64 (D): H 8.707 8.707 8.640 0.067 RESID 65 (F): N 118.653 118.653 120.033 -1.380 RESID 65 (F): HA 3.861 3.861 4.661 -0.800 RESID 65 (F): CA 60.717 60.717 62.946 -2.229 RESID 65 (F): H 8.847 8.847 8.786 0.061 RESID 67 (E): N 117.690 117.690 118.240 -0.550 RESID 67 (E): HA 3.861 3.861 4.075 -0.214 RESID 67 (E): CA 56.337 56.337 60.352 -4.014 RESID 67 (E): H 7.948 7.948 8.753 -0.805 RESID 68 (F): N 123.348 123.348 116.533 6.815 RESID 68 (F): HA 3.840 3.840 4.428 -0.588 RESID 68 (F): CA 58.727 58.727 58.986 -0.259 RESID 68 (F): H 8.760 8.760 7.724 1.036 RESID 69 (L): N 118.822 118.822 118.808 0.014 RESID 69 (L): HA 3.801 3.801 3.651 0.150 RESID 69 (L): CA 55.158 55.158 56.999 -1.841 RESID 69 (L): H 8.400 8.400 6.940 1.460 RESID 70 (T): N 116.379 116.379 115.756 0.623 RESID 70 (T): HA 3.641 3.641 4.053 -0.412 RESID 70 (T): CA 63.843 63.843 65.916 -2.073 RESID 70 (T): H 7.540 7.540 7.423 0.117 RESID 71 (M): N 121.678 121.678 117.980 3.698 RESID 71 (M): HA 3.752 3.752 4.387 -0.635 RESID 71 (M): CA 56.303 56.303 57.444 -1.141 RESID 71 (M): H 7.721 7.721 7.657 0.064 RESID 72 (M): N 116.476 116.476 117.258 -0.782 RESID 72 (M): HA 3.774 3.774 4.411 -0.637 RESID 72 (M): CA 53.307 53.307 57.705 -4.398 RESID 72 (M): H 7.969 7.969 7.565 0.404 RESID 73 (A): N 121.540 121.540 121.040 0.500 RESID 73 (A): HA 3.880 3.880 4.151 -0.271 RESID 73 (A): CA 52.095 52.095 54.076 -1.981 RESID 73 (A): H 8.059 8.059 7.665 0.394 RESID 74 (R): N 115.761 115.761 116.167 -0.406 RESID 74 (R): HA 3.883 3.883 4.326 -0.443 RESID 74 (R): CA 55.731 55.731 57.261 -1.530 RESID 74 (R): H 7.353 7.353 7.586 -0.233 RESID 75 (K): N 117.213 117.213 118.966 -1.753 RESID 75 (K): HA 3.905 3.905 4.340 -0.435 RESID 75 (K): CA 53.947 53.947 57.046 -3.099 RESID 75 (K): H 7.621 7.621 7.421 0.200 RESID 76 (M): N 117.986 117.986 115.077 2.909 RESID 76 (M): HA 4.212 4.212 4.247 -0.035 RESID 76 (M): CA 53.947 53.947 58.663 -4.716 RESID 76 (M): H 7.779 7.779 7.387 0.392 RESID 77 (K): N 119.979 119.979 117.369 2.610 RESID 77 (K): HA 4.212 4.212 4.270 -0.058 RESID 77 (K): CA 54.283 54.283 57.356 -3.073 RESID 77 (K): H 7.646 7.646 8.050 -0.404 RESID 78 (D): N 119.333 119.333 117.879 1.454 RESID 78 (D): HA 4.562 4.562 4.689 -0.127 RESID 78 (D): CA 52.061 52.061 54.515 -2.454 RESID 78 (D): H 8.007 8.007 8.345 -0.338 RESID 79 (T): N 112.721 112.721 110.610 2.111 RESID 79 (T): HA 4.625 4.625 4.577 0.048 RESID 79 (T): CA 59.030 59.030 62.045 -3.015 RESID 79 (T): H 7.590 7.590 7.474 0.116 RESID 80 (D): N 122.829 122.829 123.235 -0.406 RESID 80 (D): HA 4.180 4.180 4.823 -0.643 RESID 80 (D): CA 50.850 50.850 54.719 -3.869 RESID 80 (D): H 8.349 8.349 8.389 -0.040 RESID 81 (S): N 117.571 117.571 119.238 -1.667 RESID 81 (S): HA 3.861 3.861 4.800 -0.939 RESID 81 (S): CA 57.717 57.717 59.123 -1.406 RESID 81 (S): H 8.235 8.235 8.796 -0.561 RESID 82 (E): N 121.904 121.904 123.035 -1.131 RESID 82 (E): HA 3.883 3.883 4.108 -0.225 RESID 82 (E): CA 56.707 56.707 59.431 -2.724 RESID 82 (E): H 8.372 8.372 7.885 0.487 RESID 83 (E): N 119.340 119.340 117.796 1.544 RESID 83 (E): HA 3.883 3.883 4.114 -0.231 RESID 83 (E): CA 56.606 56.606 58.894 -2.288 RESID 83 (E): H 8.036 8.036 7.923 0.113 RESID 84 (E): N 118.279 118.279 119.411 -1.132 RESID 84 (E): HA 3.871 3.871 4.467 -0.596 RESID 84 (E): CA 56.606 56.606 57.964 -1.358 RESID 84 (E): H 8.153 8.153 8.119 0.034 RESID 85 (I): N 120.905 120.905 119.598 1.307 RESID 85 (I): HA 3.584 3.584 3.837 -0.253 RESID 85 (I): CA 63.439 63.439 65.087 -1.648 RESID 85 (I): H 7.910 7.910 7.460 0.450 RESID 86 (R): N 121.722 121.722 117.673 4.049 RESID 86 (R): HA 3.927 3.927 4.134 -0.207 RESID 86 (R): CA 57.515 57.515 58.695 -1.180 RESID 86 (R): H 8.227 8.227 7.972 0.255 RESID 87 (E): N 118.369 118.369 120.834 -2.465 RESID 87 (E): HA 3.861 3.861 4.017 -0.156 RESID 87 (E): CA 56.606 56.606 59.248 -2.642 RESID 87 (E): H 8.156 8.156 7.673 0.483 RESID 88 (A): N 120.389 120.389 120.604 -0.215 RESID 88 (A): HA 3.949 3.949 4.294 -0.345 RESID 88 (A): CA 52.263 52.263 55.168 -2.905 RESID 88 (A): H 7.884 7.884 8.002 -0.118 RESID 89 (F): N 118.191 118.191 117.997 0.194 RESID 89 (F): HA 3.115 3.115 4.456 -1.341 RESID 89 (F): CA 59.703 59.703 60.063 -0.360 RESID 89 (F): H 8.446 8.446 7.488 0.958 RESID 90 (R): N 116.070 116.070 117.387 -1.317 RESID 90 (R): HA 3.905 3.905 4.014 -0.109 RESID 90 (R): CA 56.168 56.168 58.142 -1.974 RESID 90 (R): H 7.762 7.762 7.372 0.390 RESID 91 (V): N 118.202 118.202 117.317 0.885 RESID 91 (V): HA 3.243 3.243 3.731 -0.488 RESID 91 (V): CA 63.357 63.357 64.559 -1.202 RESID 91 (V): H 7.229 7.229 7.715 -0.486 RESID 92 (F): N 113.143 113.143 114.233 -1.090 RESID 92 (F): HA 3.967 3.967 4.348 -0.381 RESID 92 (F): CA 58.029 58.029 59.382 -1.353 RESID 92 (F): H 6.690 6.690 7.261 -0.571 RESID 93 (D): N 116.549 116.549 119.349 -2.800 RESID 93 (D): HA 4.436 4.436 4.649 -0.213 RESID 93 (D): CA 49.525 49.525 54.552 -5.027 RESID 93 (D): H 7.860 7.860 7.608 0.252 RESID 94 (K): N 125.339 125.339 124.135 1.204 RESID 94 (K): HA 3.776 3.776 4.130 -0.354 RESID 94 (K): CA 55.976 55.976 58.555 -2.579 RESID 94 (K): H 7.595 7.595 8.480 -0.885 RESID 95 (D): N 114.015 114.015 116.455 -2.440 RESID 95 (D): HA 4.415 4.415 4.612 -0.197 RESID 95 (D): CA 50.307 50.307 53.559 -3.252 RESID 95 (D): H 8.091 8.091 8.226 -0.135 RESID 96 (G): N 109.044 109.044 109.174 -0.130 RESID 96 (G): CA 44.344 44.344 45.666 -1.322 RESID 96 (G): H 7.659 7.659 8.435 -0.776 RESID 97 (N): N 119.575 119.575 117.786 1.789 RESID 97 (N): HA 4.500 4.500 4.510 -0.010 RESID 97 (N): CA 49.916 49.916 53.227 -3.311 RESID 97 (N): H 8.243 8.243 8.137 0.106 RESID 98 (G): N 112.392 112.392 106.041 6.351 RESID 98 (G): CA 42.292 42.292 45.307 -3.015 RESID 98 (G): H 10.445 10.445 7.705 2.740 RESID 99 (Y): N 116.256 116.256 115.655 0.601 RESID 99 (Y): HA 4.841 4.841 5.725 -0.884 RESID 99 (Y): CA 53.582 53.582 54.938 -1.355 RESID 99 (Y): H 7.568 7.568 6.983 0.585 RESID 100 (I): N 127.103 127.103 123.714 3.389 RESID 100 (I): HA 4.457 4.457 4.425 0.032 RESID 100 (I): CA 58.616 58.616 60.548 -1.932 RESID 100 (I): H 9.957 9.957 8.142 1.815 RESID 101 (S): N 123.768 123.768 122.723 1.045 RESID 101 (S): HA 4.711 4.711 4.485 0.226 RESID 101 (S): CA 52.897 52.897 57.790 -4.893 RESID 101 (S): H 8.845 8.845 8.203 0.642 RESID 102 (A): N 122.940 122.940 126.605 -3.665 RESID 102 (A): HA 3.733 3.733 4.219 -0.486 RESID 102 (A): CA 53.093 53.093 54.224 -1.131 RESID 102 (A): H 9.185 9.185 8.831 0.354 RESID 103 (A): N 118.443 118.443 121.378 -2.935 RESID 103 (A): HA 3.861 3.861 4.091 -0.230 RESID 103 (A): CA 52.409 52.409 55.008 -2.599 RESID 103 (A): H 8.132 8.132 7.576 0.556 RESID 104 (E): N 120.268 120.268 116.661 3.607 RESID 104 (E): HA 3.839 3.839 4.307 -0.468 RESID 104 (E): CA 56.563 56.563 58.174 -1.611 RESID 104 (E): H 7.782 7.782 8.199 -0.417 RESID 105 (L): N 121.501 121.501 120.628 0.873 RESID 105 (L): HA 3.962 3.962 4.445 -0.483 RESID 105 (L): CA 55.732 55.732 56.358 -0.626 RESID 105 (L): H 8.231 8.231 7.582 0.649 RESID 106 (R): N 118.625 118.625 119.596 -0.971 RESID 106 (R): HA 3.861 3.861 4.224 -0.363 RESID 106 (R): CA 57.345 57.345 58.536 -1.191 RESID 106 (R): H 8.774 8.774 7.993 0.781 RESID 107 (H): N 119.052 119.052 117.810 1.242 RESID 107 (H): HA 3.876 3.876 4.379 -0.503 RESID 107 (H): CA 56.807 56.807 58.807 -2.000 RESID 107 (H): H 7.946 7.946 7.802 0.144 RESID 108 (V): N 119.160 119.160 120.776 -1.616 RESID 108 (V): HA 3.442 3.442 3.797 -0.355 RESID 108 (V): CA 64.285 64.285 66.334 -2.049 RESID 108 (V): H 7.713 7.713 7.632 0.081 RESID 109 (M): N 115.318 115.318 116.696 -1.378 RESID 109 (M): HA 4.139 4.139 4.237 -0.098 RESID 109 (M): CA 54.461 54.461 58.552 -4.091 RESID 109 (M): H 8.130 8.130 8.841 -0.711 RESID 110 (T): N 116.846 116.846 114.507 2.339 RESID 110 (T): HA 3.879 3.879 4.178 -0.299 RESID 110 (T): CA 63.845 63.845 66.227 -2.382 RESID 110 (T): H 8.515 8.515 7.680 0.835 RESID 111 (N): N 123.887 123.887 120.669 3.218 RESID 111 (N): HA 4.202 4.202 4.488 -0.286 RESID 111 (N): CA 53.093 53.093 55.925 -2.832 RESID 111 (N): H 7.877 7.877 8.127 -0.250 RESID 112 (L): N 118.372 118.372 111.888 6.484 RESID 112 (L): HA 4.124 4.124 4.618 -0.494 RESID 112 (L): CA 52.653 52.653 53.892 -1.239 RESID 112 (L): H 7.672 7.672 7.362 0.310 RESID 113 (G): N 106.860 106.860 108.477 -1.617 RESID 113 (G): CA 42.536 42.536 45.642 -3.106 RESID 113 (G): H 7.704 7.704 7.876 -0.172 RESID 114 (E): N 120.133 120.133 119.992 0.141 RESID 114 (E): HA 4.168 4.168 4.332 -0.164 RESID 114 (E): CA 52.067 52.067 56.701 -4.634 RESID 114 (E): H 7.871 7.871 7.651 0.220 RESID 115 (K): N 124.987 124.987 120.707 4.280 RESID 115 (K): HA 4.223 4.223 4.135 0.088 RESID 115 (K): CA 52.848 52.848 56.611 -3.763 RESID 115 (K): H 8.494 8.494 8.527 -0.033 RESID 116 (L): N 124.868 124.868 121.825 3.043 RESID 116 (L): HA 4.244 4.244 4.091 0.153 RESID 116 (L): CA 51.089 51.089 55.783 -4.694 RESID 116 (L): H 7.978 7.978 8.228 -0.250 RESID 117 (T): N 114.337 114.337 111.468 2.869 RESID 117 (T): HA 4.611 4.611 4.258 0.353 RESID 117 (T): CA 57.834 57.834 61.005 -3.171 RESID 117 (T): H 9.129 9.129 7.924 1.205 RESID 118 (D): N 120.881 120.881 121.483 -0.602 RESID 118 (D): HA 4.031 4.031 4.295 -0.264 RESID 118 (D): CA 55.243 55.243 57.215 -1.972 RESID 118 (D): H 8.767 8.767 9.044 -0.277 RESID 119 (E): N 119.298 119.298 119.404 -0.106 RESID 119 (E): HA 3.927 3.927 3.989 -0.062 RESID 119 (E): CA 57.149 57.149 59.175 -2.026 RESID 119 (E): H 8.521 8.521 8.584 -0.063 RESID 120 (E): N 120.118 120.118 115.760 4.358 RESID 120 (E): HA 3.847 3.847 4.562 -0.715 RESID 120 (E): CA 56.319 56.319 57.456 -1.137 RESID 120 (E): H 7.577 7.577 7.555 0.022 RESID 121 (V): N 122.079 122.079 117.680 4.399 RESID 121 (V): HA 3.423 3.423 3.758 -0.335 RESID 121 (V): CA 64.090 64.090 65.702 -1.612 RESID 121 (V): H 7.852 7.852 8.030 -0.178 RESID 122 (D): N 120.225 120.225 119.544 0.681 RESID 122 (D): HA 4.170 4.170 4.351 -0.181 RESID 122 (D): CA 54.901 54.901 57.217 -2.316 RESID 122 (D): H 7.882 7.882 7.591 0.291 RESID 123 (E): N 119.175 119.175 118.448 0.727 RESID 123 (E): HA 3.796 3.796 4.148 -0.352 RESID 123 (E): CA 56.612 56.612 58.343 -1.731 RESID 123 (E): H 7.814 7.814 8.379 -0.565 RESID 124 (M): N 119.067 119.067 117.487 1.580 RESID 124 (M): HA 3.818 3.818 4.288 -0.470 RESID 124 (M): CA 56.905 56.905 58.013 -1.108 RESID 124 (M): H 7.431 7.431 7.319 0.112 RESID 125 (I): N 118.171 118.171 120.966 -2.795 RESID 125 (I): HA 3.380 3.380 3.585 -0.205 RESID 125 (I): CA 60.131 60.131 65.386 -5.255 RESID 125 (I): H 7.710 7.710 7.810 -0.100 RESID 126 (R): N 117.910 117.910 117.626 0.284 RESID 126 (R): HA 3.883 3.883 3.937 -0.054 RESID 126 (R): CA 56.673 56.673 58.383 -1.710 RESID 126 (R): H 7.951 7.951 8.229 -0.278 RESID 127 (E): N 117.507 117.507 116.339 1.168 RESID 127 (E): HA 3.861 3.861 4.206 -0.345 RESID 127 (E): CA 56.319 56.319 58.261 -1.942 RESID 127 (E): H 7.600 7.600 7.799 -0.199 RESID 128 (A): N 116.595 116.595 120.732 -4.137 RESID 128 (A): HA 4.500 4.500 4.425 0.075 RESID 128 (A): CA 48.205 48.205 50.878 -2.673 RESID 128 (A): H 7.171 7.171 7.582 -0.411 RESID 129 (D): N 118.048 118.048 120.391 -2.343 RESID 129 (D): HA 4.351 4.351 4.656 -0.305 RESID 129 (D): CA 51.822 51.822 54.569 -2.747 RESID 129 (D): H 7.830 7.830 7.787 0.043 RESID 130 (I): N 128.000 128.000 122.966 5.034 RESID 130 (I): HA 3.797 3.797 4.057 -0.260 RESID 130 (I): CA 60.522 60.522 62.526 -2.004 RESID 130 (I): H 8.140 8.140 8.263 -0.123 RESID 131 (D): N 116.678 116.678 121.163 -4.485 RESID 131 (D): HA 4.343 4.343 4.534 -0.191 RESID 131 (D): CA 51.187 51.187 54.348 -3.161 RESID 131 (D): H 8.188 8.188 7.933 0.255 RESID 132 (G): N 108.469 108.469 107.970 0.499 RESID 132 (G): CA 44.638 44.638 45.751 -1.113 RESID 132 (G): H 7.551 7.551 8.074 -0.523 RESID 133 (D): N 120.377 120.377 120.535 -0.158 RESID 133 (D): HA 4.329 4.329 4.590 -0.261 RESID 133 (D): CA 50.942 50.942 54.031 -3.089 RESID 133 (D): H 8.211 8.211 8.496 -0.285 RESID 134 (G): N 112.182 112.182 107.643 4.539 RESID 134 (G): CA 43.122 43.122 45.696 -2.574 RESID 134 (G): H 9.933 9.933 8.000 1.933 RESID 135 (Q): N 115.288 115.288 116.587 -1.299 RESID 135 (Q): HA 4.844 4.844 4.606 0.238 RESID 135 (Q): CA 50.454 50.454 53.453 -2.999 RESID 135 (Q): H 7.840 7.840 7.231 0.609 RESID 136 (V): N 125.238 125.238 116.099 9.139 RESID 136 (V): HA 5.139 5.139 4.598 0.541 RESID 136 (V): CA 58.713 58.713 60.976 -2.263 RESID 136 (V): H 8.977 8.977 8.499 0.478 RESID 137 (N): N 129.014 129.014 124.329 4.685 RESID 137 (N): HA 5.156 5.156 5.584 -0.428 RESID 137 (N): CA 48.352 48.352 51.388 -3.036 RESID 137 (N): H 9.391 9.391 8.983 0.408 RESID 138 (Y): N 118.562 118.562 118.051 0.511 RESID 138 (Y): HA 4.277 4.277 4.172 0.105 RESID 138 (Y): CA 59.669 59.669 59.819 -0.150 RESID 138 (Y): H 8.153 8.153 8.532 -0.379 RESID 139 (E): N 118.555 118.555 120.807 -2.252 RESID 139 (E): HA 3.511 3.511 4.093 -0.582 RESID 139 (E): CA 57.540 57.540 58.193 -0.652 RESID 139 (E): H 7.985 7.985 8.074 -0.089 RESID 140 (E): N 119.774 119.774 120.621 -0.847 RESID 140 (E): HA 3.774 3.774 4.036 -0.262 RESID 140 (E): CA 56.025 56.025 59.940 -3.915 RESID 140 (E): H 8.665 8.665 8.308 0.357 RESID 141 (F): N 124.147 124.147 117.620 6.527 RESID 141 (F): HA 3.627 3.627 4.296 -0.669 RESID 141 (F): CA 59.447 59.447 61.356 -1.909 RESID 141 (F): H 8.520 8.520 7.925 0.595 RESID 142 (V): N 119.144 119.144 115.149 3.995 RESID 142 (V): HA 2.947 2.947 3.804 -0.857 RESID 142 (V): CA 64.432 64.432 65.031 -0.599 RESID 142 (V): H 8.642 8.642 7.815 0.827 RESID 143 (Q): N 120.173 120.173 118.841 1.332 RESID 143 (Q): HA 3.726 3.726 4.146 -0.420 RESID 143 (Q): CA 56.514 56.514 58.577 -2.063 RESID 143 (Q): H 7.795 7.795 7.665 0.130 RESID 144 (M): N 118.573 118.573 115.850 2.723 RESID 144 (M): HA 3.832 3.832 4.391 -0.559 RESID 144 (M): CA 55.683 55.683 58.393 -2.710 RESID 144 (M): H 7.401 7.401 7.860 -0.459 RESID 145 (M): N 114.177 114.177 117.056 -2.879 RESID 145 (M): HA 3.905 3.905 4.522 -0.617 RESID 145 (M): CA 53.630 53.630 57.287 -3.657 RESID 145 (M): H 7.531 7.531 7.910 -0.379 RESID 146 (T): N 109.158 109.158 112.447 -3.289 RESID 146 (T): HA 4.587 4.587 4.492 0.095 RESID 146 (T): CA 59.251 59.251 62.812 -3.561 RESID 146 (T): H 7.587 7.587 7.869 -0.282 RESID 147 (A): N 126.868 126.868 122.838 4.030 RESID 147 (A): HA 4.095 4.095 4.439 -0.344 RESID 147 (A): CA 50.307 50.307 52.600 -2.293 RESID 147 (A): H 7.381 7.381 7.584 -0.203 N HA C CA CB H RESID 3 (Q): -1.011 -0.339 ----- -2.361 ----- -0.268 RESID 4 (L): -1.543 -0.073 ----- -2.861 ----- -0.249 RESID 5 (T): -1.869 -0.288 ----- -2.186 ----- 0.777 RESID 6 (E): 0.471 -0.234 ----- -2.369 ----- 0.112 RESID 7 (E): 3.314 -0.321 ----- -1.221 ----- 0.124 RESID 8 (Q): 1.881 -0.789 ----- -1.342 ----- -0.012 RESID 9 (I): -0.534 -0.186 ----- -0.409 ----- 0.372 RESID 10 (A): -1.327 -0.143 ----- -3.220 ----- -0.318 RESID 11 (E): 2.679 -0.452 ----- -1.640 ----- -0.925 RESID 12 (F): -0.294 0.183 ----- -2.983 ----- 0.587 RESID 13 (K): 4.835 -0.815 ----- -1.584 ----- 0.437 RESID 14 (E): -0.569 -0.193 ----- -2.683 ----- -0.621 RESID 15 (A): 2.735 -0.472 ----- -1.078 ----- -0.475 RESID 16 (F): -0.577 -1.146 ----- -0.225 ----- 0.556 RESID 17 (S): -2.605 -0.364 ----- -2.081 ----- -0.113 RESID 18 (L): 3.634 -0.242 ----- -1.359 ----- -0.018 RESID 19 (F): 1.401 -0.256 ----- -1.509 ----- -0.145 RESID 20 (D): -2.199 -0.482 ----- -3.174 ----- 0.345 RESID 21 (K): 0.891 -0.257 ----- -2.869 ----- -0.966 RESID 22 (D): -3.923 -0.322 ----- -3.130 ----- 0.283 RESID 23 (G): 0.478 ----- ----- -1.461 ----- -0.532 RESID 24 (D): 0.153 -0.400 ----- -3.843 ----- 0.190 RESID 25 (G): 5.964 ----- ----- -2.671 ----- 1.848 RESID 26 (T): 1.467 -0.711 ----- -2.399 ----- 0.597 RESID 27 (I): 6.390 0.154 ----- -0.904 ----- 1.121 RESID 28 (T): 1.652 0.123 ----- -4.290 ----- -0.369 RESID 29 (T): -4.606 -0.442 ----- -0.776 ----- 0.169 RESID 30 (K): 2.618 -0.195 ----- -1.852 ----- -0.590 RESID 31 (E): 1.256 -0.273 ----- -1.893 ----- 0.105 RESID 32 (L): -0.545 -0.321 ----- -2.780 ----- 0.898 RESID 33 (G): 0.091 ----- ----- -1.367 ----- -0.411 RESID 34 (T): 0.333 -0.448 ----- -1.428 ----- 0.591 RESID 35 (V): 1.288 ----- ----- ----- ----- -0.309 RESID 36 (M): -1.416 -0.265 ----- -2.409 ----- -0.067 RESID 37 (R): -0.740 0.672 ----- -3.300 ----- 0.094 RESID 38 (S): 5.667 -0.288 ----- -0.954 ----- -0.213 RESID 39 (L): 2.812 0.003 ----- -4.370 ----- -0.141 RESID 40 (G): -1.015 ----- ----- -2.101 ----- -0.169 RESID 41 (Q): -3.789 -0.056 ----- -3.370 ----- 0.092 RESID 42 (N): -8.888 0.067 ----- -1.930 ----- 0.072 RESID 44 (T): -0.191 0.066 ----- -4.300 ----- 0.871 RESID 45 (E): 0.017 -0.150 ----- -2.361 ----- -0.096 RESID 46 (A): -1.006 -0.352 ----- -1.522 ----- 0.051 RESID 47 (E): -0.068 -0.257 ----- -2.499 ----- -0.883 RESID 48 (L): 6.315 -0.644 ----- -1.617 ----- 0.503 RESID 49 (Q): -1.937 -0.177 ----- -2.238 ----- 0.070 RESID 50 (D): -0.350 -0.318 ----- -1.956 ----- 0.244 RESID 51 (M): 2.880 -0.585 ----- -0.036 ----- 0.241 RESID 52 (I): -1.030 -0.606 ----- -0.235 ----- 0.178 RESID 53 (N): -1.534 -0.328 ----- -2.736 ----- 0.329 RESID 54 (E): -1.753 -0.297 ----- -2.231 ----- -0.518 RESID 55 (V): -6.918 -0.386 ----- -3.003 ----- -0.265 RESID 56 (D): -0.666 -0.120 ----- -2.943 ----- -0.160 RESID 57 (A): 8.670 -0.098 ----- -2.397 ----- 0.422 RESID 58 (D): -4.162 -0.227 ----- -4.150 ----- -0.388 RESID 59 (G): -0.773 ----- ----- -1.204 ----- -0.765 RESID 60 (N): -2.297 -0.238 ----- -3.066 ----- -0.314 RESID 61 (G): 4.877 ----- ----- -3.248 ----- 2.136 RESID 62 (T): -1.056 -0.186 ----- -3.256 ----- 0.189 RESID 63 (I): 0.764 0.234 ----- -2.923 ----- 0.654 RESID 64 (D): 2.143 -0.377 ----- -4.879 ----- 0.067 RESID 65 (F): -1.380 -0.800 ----- -2.229 ----- 0.061 RESID 67 (E): -0.550 -0.214 ----- -4.014 ----- -0.805 RESID 68 (F): 6.815 -0.588 ----- -0.259 ----- 1.036 RESID 69 (L): 0.014 0.150 ----- -1.841 ----- 1.460 RESID 70 (T): 0.623 -0.412 ----- -2.073 ----- 0.117 RESID 71 (M): 3.698 -0.635 ----- -1.141 ----- 0.064 RESID 72 (M): -0.782 -0.637 ----- -4.398 ----- 0.404 RESID 73 (A): 0.500 -0.271 ----- -1.981 ----- 0.394 RESID 74 (R): -0.406 -0.443 ----- -1.530 ----- -0.233 RESID 75 (K): -1.753 -0.435 ----- -3.099 ----- 0.200 RESID 76 (M): 2.909 -0.035 ----- -4.716 ----- 0.392 RESID 77 (K): 2.610 -0.058 ----- -3.073 ----- -0.404 RESID 78 (D): 1.454 -0.127 ----- -2.454 ----- -0.338 RESID 79 (T): 2.111 0.048 ----- -3.015 ----- 0.116 RESID 80 (D): -0.406 -0.643 ----- -3.869 ----- -0.040 RESID 81 (S): -1.667 -0.939 ----- -1.406 ----- -0.561 RESID 82 (E): -1.131 -0.225 ----- -2.724 ----- 0.487 RESID 83 (E): 1.544 -0.231 ----- -2.288 ----- 0.113 RESID 84 (E): -1.132 -0.596 ----- -1.358 ----- 0.034 RESID 85 (I): 1.307 -0.253 ----- -1.648 ----- 0.450 RESID 86 (R): 4.049 -0.207 ----- -1.180 ----- 0.255 RESID 87 (E): -2.465 -0.156 ----- -2.642 ----- 0.483 RESID 88 (A): -0.215 -0.345 ----- -2.905 ----- -0.118 RESID 89 (F): 0.194 -1.341 ----- -0.360 ----- 0.958 RESID 90 (R): -1.317 -0.109 ----- -1.974 ----- 0.390 RESID 91 (V): 0.885 -0.488 ----- -1.202 ----- -0.486 RESID 92 (F): -1.090 -0.381 ----- -1.353 ----- -0.571 RESID 93 (D): -2.800 -0.213 ----- -5.027 ----- 0.252 RESID 94 (K): 1.204 -0.354 ----- -2.579 ----- -0.885 RESID 95 (D): -2.440 -0.197 ----- -3.252 ----- -0.135 RESID 96 (G): -0.130 ----- ----- -1.322 ----- -0.776 RESID 97 (N): 1.789 -0.010 ----- -3.311 ----- 0.106 RESID 98 (G): 6.351 ----- ----- -3.015 ----- 2.740 RESID 99 (Y): 0.601 -0.884 ----- -1.355 ----- 0.585 RESID 100 (I): 3.389 0.032 ----- -1.932 ----- 1.815 RESID 101 (S): 1.045 0.226 ----- -4.893 ----- 0.642 RESID 102 (A): -3.665 -0.486 ----- -1.131 ----- 0.354 RESID 103 (A): -2.935 -0.230 ----- -2.599 ----- 0.556 RESID 104 (E): 3.607 -0.468 ----- -1.611 ----- -0.417 RESID 105 (L): 0.873 -0.483 ----- -0.626 ----- 0.649 RESID 106 (R): -0.971 -0.363 ----- -1.191 ----- 0.781 RESID 107 (H): 1.242 -0.503 ----- -2.000 ----- 0.144 RESID 108 (V): -1.616 -0.355 ----- -2.049 ----- 0.081 RESID 109 (M): -1.378 -0.098 ----- -4.091 ----- -0.711 RESID 110 (T): 2.339 -0.299 ----- -2.382 ----- 0.835 RESID 111 (N): 3.218 -0.286 ----- -2.832 ----- -0.250 RESID 112 (L): 6.484 -0.494 ----- -1.239 ----- 0.310 RESID 113 (G): -1.617 ----- ----- -3.106 ----- -0.172 RESID 114 (E): 0.141 -0.164 ----- -4.634 ----- 0.220 RESID 115 (K): 4.280 0.088 ----- -3.763 ----- -0.033 RESID 116 (L): 3.043 0.153 ----- -4.694 ----- -0.250 RESID 117 (T): 2.869 0.353 ----- -3.171 ----- 1.205 RESID 118 (D): -0.602 -0.264 ----- -1.972 ----- -0.277 RESID 119 (E): -0.106 -0.062 ----- -2.026 ----- -0.063 RESID 120 (E): 4.358 -0.715 ----- -1.137 ----- 0.022 RESID 121 (V): 4.399 -0.335 ----- -1.612 ----- -0.178 RESID 122 (D): 0.681 -0.181 ----- -2.316 ----- 0.291 RESID 123 (E): 0.727 -0.352 ----- -1.731 ----- -0.565 RESID 124 (M): 1.580 -0.470 ----- -1.108 ----- 0.112 RESID 125 (I): -2.795 -0.205 ----- -5.255 ----- -0.100 RESID 126 (R): 0.284 -0.054 ----- -1.710 ----- -0.278 RESID 127 (E): 1.168 -0.345 ----- -1.942 ----- -0.199 RESID 128 (A): -4.137 0.075 ----- -2.673 ----- -0.411 RESID 129 (D): -2.343 -0.305 ----- -2.747 ----- 0.043 RESID 130 (I): 5.034 -0.260 ----- -2.004 ----- -0.123 RESID 131 (D): -4.485 -0.191 ----- -3.161 ----- 0.255 RESID 132 (G): 0.499 ----- ----- -1.113 ----- -0.523 RESID 133 (D): -0.158 -0.261 ----- -3.089 ----- -0.285 RESID 134 (G): 4.539 ----- ----- -2.574 ----- 1.933 RESID 135 (Q): -1.299 0.238 ----- -2.999 ----- 0.609 RESID 136 (V): 9.139 0.541 ----- -2.263 ----- 0.478 RESID 137 (N): 4.685 -0.428 ----- -3.036 ----- 0.408 RESID 138 (Y): 0.511 0.105 ----- -0.150 ----- -0.379 RESID 139 (E): -2.252 -0.582 ----- -0.652 ----- -0.089 RESID 140 (E): -0.847 -0.262 ----- -3.915 ----- 0.357 RESID 141 (F): 6.527 -0.669 ----- -1.909 ----- 0.595 RESID 142 (V): 3.995 -0.857 ----- -0.599 ----- 0.827 RESID 143 (Q): 1.332 -0.420 ----- -2.063 ----- 0.130 RESID 144 (M): 2.723 -0.559 ----- -2.710 ----- -0.459 RESID 145 (M): -2.879 -0.617 ----- -3.657 ----- -0.379 RESID 146 (T): -3.289 0.095 ----- -3.561 ----- -0.282 RESID 147 (A): 4.030 -0.344 ----- -2.293 ----- -0.203 DATA CS_STAT_INFO N RMS: 2.986 ppm Count: 144 Average Difference: -0.605 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 154 Average Difference: 0.234 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.603 ppm Count: 143 Average Difference: 2.347 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 144 Average Difference: -0.125 +/- 0.596 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.480 -1.131 RESID 2 (D): HA 4.585 4.585 4.783 -0.198 RESID 2 (D): CA 51.960 51.960 53.941 -1.981 RESID 2 (D): H 8.502 8.502 8.340 0.162 RESID 3 (Q): N 119.648 119.648 120.327 -0.679 RESID 3 (Q): HA 4.212 4.212 4.517 -0.305 RESID 3 (Q): CA 52.735 52.735 55.123 -2.388 RESID 3 (Q): H 8.200 8.200 8.481 -0.281 RESID 4 (L): N 123.025 123.025 125.094 -2.069 RESID 4 (L): HA 4.540 4.540 4.790 -0.250 RESID 4 (L): CA 51.658 51.658 54.950 -3.292 RESID 4 (L): H 8.181 8.181 8.495 -0.314 RESID 5 (T): N 112.894 112.894 114.950 -2.056 RESID 5 (T): HA 4.271 4.271 4.661 -0.390 RESID 5 (T): CA 57.687 57.687 59.874 -2.187 RESID 5 (T): H 8.615 8.615 8.049 0.566 RESID 6 (E): N 120.209 120.209 119.612 0.597 RESID 6 (E): HA 3.797 3.797 3.958 -0.161 RESID 6 (E): CA 57.247 57.247 59.452 -2.204 RESID 6 (E): H 8.882 8.882 8.889 -0.007 RESID 7 (E): N 119.415 119.415 118.297 1.118 RESID 7 (E): HA 3.861 3.861 4.058 -0.197 RESID 7 (E): CA 57.198 57.198 58.968 -1.770 RESID 7 (E): H 8.545 8.545 8.077 0.468 RESID 8 (Q): N 119.809 119.809 117.590 2.219 RESID 8 (Q): HA 3.861 3.861 4.277 -0.416 RESID 8 (Q): CA 55.976 55.976 57.798 -1.822 RESID 8 (Q): H 7.587 7.587 7.715 -0.128 RESID 9 (I): N 119.415 119.415 120.800 -1.385 RESID 9 (I): HA 3.712 3.712 3.902 -0.190 RESID 9 (I): CA 63.796 63.796 64.264 -0.468 RESID 9 (I): H 8.268 8.268 7.794 0.474 RESID 10 (A): N 121.044 121.044 121.620 -0.576 RESID 10 (A): HA 3.925 3.925 4.128 -0.203 RESID 10 (A): CA 52.702 52.702 55.102 -2.400 RESID 10 (A): H 7.840 7.840 7.963 -0.123 RESID 11 (E): N 119.113 119.113 117.339 1.774 RESID 11 (E): HA 3.949 3.949 4.498 -0.549 RESID 11 (E): CA 56.563 56.563 58.174 -1.611 RESID 11 (E): H 7.635 7.635 8.162 -0.527 RESID 12 (F): N 119.662 119.662 119.349 0.313 RESID 12 (F): HA 4.777 4.777 4.583 0.194 RESID 12 (F): CA 56.954 56.954 60.472 -3.518 RESID 12 (F): H 8.446 8.446 7.629 0.817 RESID 13 (K): N 123.557 123.557 119.014 4.543 RESID 13 (K): HA 3.903 3.903 4.695 -0.792 RESID 13 (K): CA 57.296 57.296 58.386 -1.090 RESID 13 (K): H 9.107 9.107 8.744 0.363 RESID 14 (E): N 119.239 119.239 119.243 -0.004 RESID 14 (E): HA 3.949 3.949 4.060 -0.111 RESID 14 (E): CA 56.465 56.465 59.263 -2.798 RESID 14 (E): H 7.652 7.652 7.937 -0.285 RESID 15 (A): N 122.048 122.048 118.433 3.615 RESID 15 (A): HA 3.993 3.993 4.104 -0.111 RESID 15 (A): CA 52.751 52.751 53.775 -1.024 RESID 15 (A): H 7.781 7.781 8.097 -0.316 RESID 16 (F): N 118.962 118.962 119.190 -0.228 RESID 16 (F): HA 3.095 3.095 3.724 -0.629 RESID 16 (F): CA 59.544 59.544 59.579 -0.035 RESID 16 (F): H 8.767 8.767 7.702 1.065 RESID 17 (S): N 111.534 111.534 114.962 -3.428 RESID 17 (S): HA 3.883 3.883 4.143 -0.260 RESID 17 (S): CA 58.567 58.567 60.712 -2.146 RESID 17 (S): H 7.828 7.828 8.151 -0.323 RESID 18 (L): N 121.260 121.260 119.786 1.474 RESID 18 (L): HA 3.861 3.861 4.042 -0.181 RESID 18 (L): CA 54.608 54.608 56.690 -2.082 RESID 18 (L): H 7.240 7.240 7.032 0.208 RESID 19 (F): N 114.235 114.235 110.936 3.299 RESID 19 (F): HA 3.963 3.963 4.364 -0.401 RESID 19 (F): CA 57.247 57.247 56.192 1.055 RESID 19 (F): H 7.070 7.070 6.525 0.545 RESID 20 (D): N 115.761 115.761 121.132 -5.371 RESID 20 (D): HA 4.343 4.343 4.821 -0.478 RESID 20 (D): CA 49.476 49.476 53.827 -4.351 RESID 20 (D): H 7.667 7.667 7.259 0.408 RESID 21 (K): N 124.906 124.906 122.221 2.685 RESID 21 (K): HA 3.786 3.786 4.162 -0.376 RESID 21 (K): CA 56.025 56.025 57.827 -1.802 RESID 21 (K): H 7.548 7.548 8.598 -1.050 RESID 22 (D): N 113.609 113.609 117.694 -4.085 RESID 22 (D): HA 4.431 4.431 4.697 -0.266 RESID 22 (D): CA 49.965 49.965 53.751 -3.786 RESID 22 (D): H 7.952 7.952 8.343 -0.391 RESID 23 (G): N 109.369 109.369 110.023 -0.654 RESID 23 (G): CA 44.442 44.442 45.363 -0.921 RESID 23 (G): H 7.602 7.602 7.945 -0.343 RESID 24 (D): N 120.643 120.643 120.128 0.515 RESID 24 (D): HA 4.329 4.329 4.628 -0.299 RESID 24 (D): CA 51.040 51.040 55.115 -4.075 RESID 24 (D): H 8.266 8.266 8.612 -0.346 RESID 25 (G): N 113.205 113.205 108.051 5.154 RESID 25 (G): CA 42.683 42.683 45.575 -2.892 RESID 25 (G): H 10.543 10.543 8.625 1.918 RESID 26 (T): N 112.852 112.852 111.453 1.399 RESID 26 (T): HA 5.140 5.140 5.404 -0.264 RESID 26 (T): CA 56.954 56.954 59.797 -2.844 RESID 26 (T): H 8.020 8.020 7.426 0.594 RESID 27 (I): N 127.005 127.005 120.295 6.710 RESID 27 (I): HA 4.670 4.670 4.735 -0.065 RESID 27 (I): CA 57.931 57.931 59.045 -1.114 RESID 27 (I): H 9.689 9.689 8.154 1.535 RESID 28 (T): N 116.439 116.439 117.853 -1.414 RESID 28 (T): HA 4.713 4.713 4.491 0.222 RESID 28 (T): CA 56.612 56.612 62.235 -5.623 RESID 28 (T): H 8.275 8.275 9.076 -0.801 RESID 29 (T): N 113.258 113.258 118.083 -4.825 RESID 29 (T): HA 3.612 3.612 3.961 -0.349 RESID 29 (T): CA 63.845 63.845 65.224 -1.379 RESID 29 (T): H 9.057 9.057 8.851 0.206 RESID 30 (K): N 121.230 121.230 119.352 1.878 RESID 30 (K): HA 4.003 4.003 4.196 -0.193 RESID 30 (K): CA 56.465 56.465 58.368 -1.903 RESID 30 (K): H 7.578 7.578 7.976 -0.398 RESID 31 (E): N 122.002 122.002 120.419 1.583 RESID 31 (E): HA 3.840 3.840 4.083 -0.243 RESID 31 (E): CA 57.149 57.149 59.132 -1.983 RESID 31 (E): H 7.712 7.712 7.863 -0.151 RESID 32 (L): N 119.182 119.182 119.264 -0.082 RESID 32 (L): HA 3.925 3.925 3.995 -0.070 RESID 32 (L): CA 55.529 55.529 57.030 -1.501 RESID 32 (L): H 8.520 8.520 7.343 1.177 RESID 33 (G): N 103.688 103.688 104.986 -1.298 RESID 33 (G): CA 45.664 45.664 46.943 -1.279 RESID 33 (G): H 8.384 8.384 7.947 0.437 RESID 34 (T): N 117.399 117.399 117.029 0.370 RESID 34 (T): HA 3.816 3.816 4.145 -0.329 RESID 34 (T): CA 64.285 64.285 66.034 -1.749 RESID 34 (T): H 7.928 7.928 7.566 0.362 RESID 35 (V): N 120.256 120.256 115.106 5.150 RESID 35 (V): H 7.091 7.091 7.304 -0.213 RESID 36 (M): N 117.757 117.757 121.078 -3.321 RESID 36 (M): HA 3.861 3.861 3.999 -0.138 RESID 36 (M): CA 57.101 57.101 59.580 -2.479 RESID 36 (M): H 8.321 8.321 8.515 -0.194 RESID 37 (R): N 117.647 117.647 117.076 0.571 RESID 37 (R): HA 4.654 4.654 4.019 0.635 RESID 37 (R): CA 56.172 56.172 59.065 -2.893 RESID 37 (R): H 8.236 8.236 8.239 -0.003 RESID 38 (S): N 118.974 118.974 115.800 3.174 RESID 38 (S): HA 4.074 4.074 4.260 -0.186 RESID 38 (S): CA 59.251 59.251 60.442 -1.191 RESID 38 (S): H 7.874 7.874 7.775 0.099 RESID 39 (L): N 118.804 118.804 118.780 0.024 RESID 39 (L): HA 4.074 4.074 3.901 0.173 RESID 39 (L): CA 51.333 51.333 56.420 -5.087 RESID 39 (L): H 7.258 7.258 7.591 -0.333 RESID 40 (G): N 104.887 104.887 104.546 0.341 RESID 40 (G): CA 42.878 42.878 45.335 -2.457 RESID 40 (G): H 7.462 7.462 8.302 -0.840 RESID 41 (Q): N 118.032 118.032 117.354 0.678 RESID 41 (Q): HA 4.390 4.390 4.429 -0.039 RESID 41 (Q): CA 51.187 51.187 55.202 -4.015 RESID 41 (Q): H 7.860 7.860 7.567 0.293 RESID 42 (N): N 115.627 115.627 120.436 -4.809 RESID 42 (N): HA 5.054 5.054 4.865 0.189 RESID 42 (N): CA 48.694 48.694 53.349 -4.655 RESID 42 (N): H 8.566 8.566 8.769 -0.203 RESID 44 (T): N 113.553 113.553 114.882 -1.329 RESID 44 (T): HA 4.321 4.321 4.431 -0.110 RESID 44 (T): CA 57.638 57.638 59.978 -2.340 RESID 44 (T): H 8.907 8.907 8.118 0.789 RESID 45 (E): N 120.447 120.447 122.089 -1.642 RESID 45 (E): HA 3.817 3.817 3.941 -0.124 RESID 45 (E): CA 57.101 57.101 60.179 -3.078 RESID 45 (E): H 8.654 8.654 8.808 -0.154 RESID 46 (A): N 120.615 120.615 121.341 -0.726 RESID 46 (A): HA 3.925 3.925 4.303 -0.378 RESID 46 (A): CA 52.311 52.311 54.265 -1.954 RESID 46 (A): H 8.137 8.137 8.088 0.049 RESID 47 (E): N 118.078 118.078 117.984 0.094 RESID 47 (E): HA 3.876 3.876 4.101 -0.225 RESID 47 (E): CA 56.270 56.270 58.879 -2.608 RESID 47 (E): H 7.589 7.589 8.594 -1.005 RESID 48 (L): N 120.241 120.241 114.931 5.310 RESID 48 (L): HA 3.927 3.927 4.399 -0.472 RESID 48 (L): CA 55.048 55.048 57.316 -2.268 RESID 48 (L): H 7.868 7.868 7.491 0.377 RESID 49 (Q): N 117.939 117.939 119.342 -1.403 RESID 49 (Q): HA 3.901 3.901 4.119 -0.218 RESID 49 (Q): CA 55.732 55.732 57.757 -2.025 RESID 49 (Q): H 8.031 8.031 7.868 0.163 RESID 50 (D): N 119.284 119.284 120.132 -0.848 RESID 50 (D): HA 4.179 4.179 4.494 -0.315 RESID 50 (D): CA 54.706 54.706 57.107 -2.401 RESID 50 (D): H 8.010 8.010 7.934 0.076 RESID 51 (M): N 119.253 119.253 117.098 2.155 RESID 51 (M): HA 3.923 3.923 4.537 -0.614 RESID 51 (M): CA 56.563 56.563 57.116 -0.553 RESID 51 (M): H 7.609 7.609 7.569 0.040 RESID 52 (I): N 117.584 117.584 117.190 0.394 RESID 52 (I): HA 3.328 3.328 3.782 -0.454 RESID 52 (I): CA 61.890 61.890 64.117 -2.227 RESID 52 (I): H 7.514 7.514 8.081 -0.567 RESID 53 (N): N 117.126 117.126 117.886 -0.760 RESID 53 (N): HA 4.222 4.222 4.606 -0.384 RESID 53 (N): CA 53.093 53.093 55.204 -2.111 RESID 53 (N): H 8.418 8.418 7.943 0.475 RESID 54 (E): N 116.395 116.395 117.947 -1.552 RESID 54 (E): HA 3.861 3.861 4.184 -0.323 RESID 54 (E): CA 56.123 56.123 58.493 -2.370 RESID 54 (E): H 7.460 7.460 7.805 -0.345 RESID 55 (V): N 108.622 108.622 115.921 -7.299 RESID 55 (V): HA 3.905 3.905 4.177 -0.272 RESID 55 (V): CA 58.176 58.176 61.451 -3.275 RESID 55 (V): H 7.044 7.044 7.268 -0.224 RESID 56 (D): N 121.492 121.492 121.247 0.245 RESID 56 (D): HA 4.463 4.463 4.268 0.195 RESID 56 (D): CA 50.991 50.991 55.328 -4.337 RESID 56 (D): H 7.560 7.560 7.861 -0.301 RESID 57 (A): N 131.811 131.811 124.947 6.864 RESID 57 (A): HA 4.053 4.053 4.157 -0.104 RESID 57 (A): CA 51.480 51.480 53.756 -2.276 RESID 57 (A): H 8.359 8.359 8.221 0.138 RESID 58 (D): N 113.609 113.609 116.475 -2.866 RESID 58 (D): HA 4.453 4.453 4.724 -0.271 RESID 58 (D): CA 49.916 49.916 53.939 -4.023 RESID 58 (D): H 7.978 7.978 8.019 -0.041 RESID 59 (G): N 108.143 108.143 108.485 -0.342 RESID 59 (G): CA 44.491 44.491 46.395 -1.904 RESID 59 (G): H 7.424 7.424 8.767 -1.343 RESID 60 (N): N 118.109 118.109 117.064 1.045 RESID 60 (N): HA 4.492 4.492 4.711 -0.219 RESID 60 (N): CA 49.769 49.769 53.512 -3.743 RESID 60 (N): H 7.916 7.916 8.221 -0.305 RESID 61 (G): N 113.247 113.247 106.655 6.592 RESID 61 (G): CA 42.878 42.878 44.943 -2.065 RESID 61 (G): H 10.485 10.485 8.441 2.044 RESID 62 (T): N 108.699 108.699 111.877 -3.178 RESID 62 (T): HA 4.606 4.606 4.641 -0.035 RESID 62 (T): CA 56.661 56.661 60.152 -3.491 RESID 62 (T): H 7.511 7.511 7.482 0.029 RESID 63 (I): N 122.717 122.717 122.737 -0.020 RESID 63 (I): HA 4.606 4.606 4.493 0.113 RESID 63 (I): CA 57.101 57.101 59.797 -2.696 RESID 63 (I): H 8.732 8.732 7.956 0.776 RESID 64 (D): N 127.818 127.818 128.636 -0.818 RESID 64 (D): HA 5.075 5.075 5.468 -0.394 RESID 64 (D): CA 49.378 49.378 53.606 -4.229 RESID 64 (D): H 8.707 8.707 8.664 0.043 RESID 65 (F): N 118.653 118.653 120.462 -1.809 RESID 65 (F): HA 3.861 3.861 4.733 -0.872 RESID 65 (F): CA 60.717 60.717 63.624 -2.907 RESID 65 (F): H 8.847 8.847 9.108 -0.261 RESID 67 (E): N 117.690 117.690 117.711 -0.021 RESID 67 (E): HA 3.861 3.861 4.072 -0.211 RESID 67 (E): CA 56.337 56.337 59.295 -2.958 RESID 67 (E): H 7.948 7.948 8.291 -0.343 RESID 68 (F): N 123.348 123.348 117.156 6.192 RESID 68 (F): HA 3.840 3.840 4.403 -0.563 RESID 68 (F): CA 58.727 58.727 59.812 -1.085 RESID 68 (F): H 8.760 8.760 7.392 1.368 RESID 69 (L): N 118.822 118.822 118.887 -0.065 RESID 69 (L): HA 3.801 3.801 3.826 -0.025 RESID 69 (L): CA 55.158 55.158 57.449 -2.291 RESID 69 (L): H 8.400 8.400 7.007 1.393 RESID 70 (T): N 116.379 116.379 113.810 2.569 RESID 70 (T): HA 3.641 3.641 4.069 -0.428 RESID 70 (T): CA 63.843 63.843 65.149 -1.306 RESID 70 (T): H 7.540 7.540 7.348 0.192 RESID 71 (M): N 121.678 121.678 119.752 1.926 RESID 71 (M): HA 3.752 3.752 4.322 -0.570 RESID 71 (M): CA 56.303 56.303 56.864 -0.561 RESID 71 (M): H 7.721 7.721 7.503 0.218 RESID 72 (M): N 116.476 116.476 116.604 -0.128 RESID 72 (M): HA 3.774 3.774 4.321 -0.547 RESID 72 (M): CA 53.307 53.307 57.501 -4.194 RESID 72 (M): H 7.969 7.969 7.753 0.216 RESID 73 (A): N 121.540 121.540 121.234 0.306 RESID 73 (A): HA 3.880 3.880 4.154 -0.274 RESID 73 (A): CA 52.095 52.095 54.144 -2.049 RESID 73 (A): H 8.059 8.059 7.529 0.530 RESID 74 (R): N 115.761 115.761 116.197 -0.436 RESID 74 (R): HA 3.883 3.883 4.374 -0.491 RESID 74 (R): CA 55.731 55.731 57.120 -1.389 RESID 74 (R): H 7.353 7.353 7.672 -0.319 RESID 75 (K): N 117.213 117.213 118.121 -0.908 RESID 75 (K): HA 3.905 3.905 4.299 -0.394 RESID 75 (K): CA 53.947 53.947 57.280 -3.333 RESID 75 (K): H 7.621 7.621 7.319 0.302 RESID 76 (M): N 117.986 117.986 118.119 -0.133 RESID 76 (M): HA 4.212 4.212 4.246 -0.034 RESID 76 (M): CA 53.947 53.947 58.801 -4.854 RESID 76 (M): H 7.779 7.779 7.840 -0.061 RESID 77 (K): N 119.979 119.979 115.695 4.284 RESID 77 (K): HA 4.212 4.212 4.301 -0.089 RESID 77 (K): CA 54.283 54.283 57.259 -2.976 RESID 77 (K): H 7.646 7.646 8.282 -0.636 RESID 78 (D): N 119.333 119.333 118.475 0.858 RESID 78 (D): HA 4.562 4.562 4.685 -0.123 RESID 78 (D): CA 52.061 52.061 55.137 -3.076 RESID 78 (D): H 8.007 8.007 8.316 -0.309 RESID 79 (T): N 112.721 112.721 110.759 1.962 RESID 79 (T): HA 4.625 4.625 4.557 0.068 RESID 79 (T): CA 59.030 59.030 62.090 -3.060 RESID 79 (T): H 7.590 7.590 7.727 -0.137 RESID 80 (D): N 122.829 122.829 121.760 1.069 RESID 80 (D): HA 4.180 4.180 4.847 -0.667 RESID 80 (D): CA 50.850 50.850 54.276 -3.426 RESID 80 (D): H 8.349 8.349 8.415 -0.066 RESID 81 (S): N 117.571 117.571 115.871 1.700 RESID 81 (S): HA 3.861 3.861 4.635 -0.774 RESID 81 (S): CA 57.717 57.717 59.288 -1.571 RESID 81 (S): H 8.235 8.235 8.610 -0.375 RESID 82 (E): N 121.904 121.904 122.785 -0.881 RESID 82 (E): HA 3.883 3.883 4.095 -0.212 RESID 82 (E): CA 56.707 56.707 59.395 -2.688 RESID 82 (E): H 8.372 8.372 8.520 -0.148 RESID 83 (E): N 119.340 119.340 117.675 1.665 RESID 83 (E): HA 3.883 3.883 4.125 -0.242 RESID 83 (E): CA 56.606 56.606 58.717 -2.111 RESID 83 (E): H 8.036 8.036 7.985 0.051 RESID 84 (E): N 118.279 118.279 119.495 -1.216 RESID 84 (E): HA 3.871 3.871 4.504 -0.633 RESID 84 (E): CA 56.606 56.606 57.945 -1.339 RESID 84 (E): H 8.153 8.153 8.140 0.013 RESID 85 (I): N 120.905 120.905 119.445 1.460 RESID 85 (I): HA 3.584 3.584 3.888 -0.304 RESID 85 (I): CA 63.439 63.439 64.870 -1.431 RESID 85 (I): H 7.910 7.910 7.515 0.395 RESID 86 (R): N 121.722 121.722 117.612 4.110 RESID 86 (R): HA 3.927 3.927 4.186 -0.259 RESID 86 (R): CA 57.515 57.515 58.619 -1.104 RESID 86 (R): H 8.227 8.227 7.916 0.311 RESID 87 (E): N 118.369 118.369 121.073 -2.704 RESID 87 (E): HA 3.861 3.861 4.032 -0.171 RESID 87 (E): CA 56.606 56.606 59.480 -2.873 RESID 87 (E): H 8.156 8.156 7.743 0.413 RESID 88 (A): N 120.389 120.389 120.901 -0.512 RESID 88 (A): HA 3.949 3.949 4.506 -0.557 RESID 88 (A): CA 52.263 52.263 55.368 -3.105 RESID 88 (A): H 7.884 7.884 7.902 -0.018 RESID 89 (F): N 118.191 118.191 118.517 -0.326 RESID 89 (F): HA 3.115 3.115 4.587 -1.472 RESID 89 (F): CA 59.703 59.703 60.583 -0.880 RESID 89 (F): H 8.446 8.446 7.507 0.939 RESID 90 (R): N 116.070 116.070 118.058 -1.988 RESID 90 (R): HA 3.905 3.905 4.153 -0.248 RESID 90 (R): CA 56.168 56.168 58.591 -2.423 RESID 90 (R): H 7.762 7.762 8.156 -0.394 RESID 91 (V): N 118.202 118.202 117.363 0.839 RESID 91 (V): HA 3.243 3.243 3.908 -0.665 RESID 91 (V): CA 63.357 63.357 63.906 -0.549 RESID 91 (V): H 7.229 7.229 8.274 -1.045 RESID 92 (F): N 113.143 113.143 115.565 -2.422 RESID 92 (F): HA 3.967 3.967 4.222 -0.255 RESID 92 (F): CA 58.029 58.029 60.288 -2.259 RESID 92 (F): H 6.690 6.690 7.521 -0.831 RESID 93 (D): N 116.549 116.549 118.857 -2.308 RESID 93 (D): HA 4.436 4.436 4.577 -0.141 RESID 93 (D): CA 49.525 49.525 54.832 -5.307 RESID 93 (D): H 7.860 7.860 7.745 0.115 RESID 94 (K): N 125.339 125.339 123.516 1.823 RESID 94 (K): HA 3.776 3.776 4.194 -0.418 RESID 94 (K): CA 55.976 55.976 58.190 -2.214 RESID 94 (K): H 7.595 7.595 8.362 -0.767 RESID 95 (D): N 114.015 114.015 116.244 -2.229 RESID 95 (D): HA 4.415 4.415 4.686 -0.271 RESID 95 (D): CA 50.307 50.307 53.736 -3.429 RESID 95 (D): H 8.091 8.091 8.190 -0.099 RESID 96 (G): N 109.044 109.044 108.601 0.443 RESID 96 (G): CA 44.344 44.344 45.431 -1.087 RESID 96 (G): H 7.659 7.659 8.135 -0.476 RESID 97 (N): N 119.575 119.575 118.115 1.460 RESID 97 (N): HA 4.500 4.500 4.659 -0.159 RESID 97 (N): CA 49.916 49.916 53.314 -3.398 RESID 97 (N): H 8.243 8.243 8.266 -0.023 RESID 98 (G): N 112.392 112.392 107.183 5.209 RESID 98 (G): CA 42.292 42.292 44.917 -2.625 RESID 98 (G): H 10.445 10.445 7.764 2.681 RESID 99 (Y): N 116.256 116.256 117.521 -1.265 RESID 99 (Y): HA 4.841 4.841 5.634 -0.793 RESID 99 (Y): CA 53.582 53.582 54.605 -1.023 RESID 99 (Y): H 7.568 7.568 7.017 0.551 RESID 100 (I): N 127.103 127.103 124.892 2.211 RESID 100 (I): HA 4.457 4.457 4.327 0.130 RESID 100 (I): CA 58.616 58.616 60.500 -1.884 RESID 100 (I): H 9.957 9.957 8.275 1.682 RESID 101 (S): N 123.768 123.768 123.640 0.128 RESID 101 (S): HA 4.711 4.711 4.656 0.055 RESID 101 (S): CA 52.897 52.897 59.178 -6.281 RESID 101 (S): H 8.845 8.845 8.826 0.019 RESID 102 (A): N 122.940 122.940 126.260 -3.320 RESID 102 (A): HA 3.733 3.733 4.181 -0.448 RESID 102 (A): CA 53.093 53.093 54.324 -1.231 RESID 102 (A): H 9.185 9.185 8.104 1.081 RESID 103 (A): N 118.443 118.443 120.027 -1.584 RESID 103 (A): HA 3.861 3.861 4.257 -0.396 RESID 103 (A): CA 52.409 52.409 54.560 -2.151 RESID 103 (A): H 8.132 8.132 8.388 -0.256 RESID 104 (E): N 120.268 120.268 116.996 3.272 RESID 104 (E): HA 3.839 3.839 4.283 -0.444 RESID 104 (E): CA 56.563 56.563 57.921 -1.358 RESID 104 (E): H 7.782 7.782 7.803 -0.021 RESID 105 (L): N 121.501 121.501 120.993 0.508 RESID 105 (L): HA 3.962 3.962 3.985 -0.023 RESID 105 (L): CA 55.732 55.732 58.763 -3.031 RESID 105 (L): H 8.231 8.231 7.455 0.776 RESID 106 (R): N 118.625 118.625 116.167 2.458 RESID 106 (R): HA 3.861 3.861 4.099 -0.238 RESID 106 (R): CA 57.345 57.345 58.448 -1.103 RESID 106 (R): H 8.774 8.774 7.745 1.029 RESID 107 (H): N 119.052 119.052 119.062 -0.010 RESID 107 (H): HA 3.876 3.876 4.460 -0.584 RESID 107 (H): CA 56.807 56.807 58.837 -2.030 RESID 107 (H): H 7.946 7.946 7.746 0.200 RESID 108 (V): N 119.160 119.160 119.219 -0.059 RESID 108 (V): HA 3.442 3.442 3.803 -0.361 RESID 108 (V): CA 64.285 64.285 65.517 -1.232 RESID 108 (V): H 7.713 7.713 8.064 -0.351 RESID 109 (M): N 115.318 115.318 116.327 -1.009 RESID 109 (M): HA 4.139 4.139 4.542 -0.403 RESID 109 (M): CA 54.461 54.461 56.332 -1.871 RESID 109 (M): H 8.130 8.130 7.596 0.534 RESID 110 (T): N 116.846 116.846 115.718 1.128 RESID 110 (T): HA 3.879 3.879 4.119 -0.240 RESID 110 (T): CA 63.845 63.845 65.249 -1.404 RESID 110 (T): H 8.515 8.515 7.563 0.952 RESID 111 (N): N 123.887 123.887 117.943 5.944 RESID 111 (N): HA 4.202 4.202 4.549 -0.347 RESID 111 (N): CA 53.093 53.093 55.237 -2.144 RESID 111 (N): H 7.877 7.877 8.146 -0.269 RESID 112 (L): N 118.372 118.372 116.217 2.155 RESID 112 (L): HA 4.124 4.124 4.377 -0.253 RESID 112 (L): CA 52.653 52.653 54.888 -2.235 RESID 112 (L): H 7.672 7.672 7.142 0.530 RESID 113 (G): N 106.860 106.860 104.035 2.825 RESID 113 (G): CA 42.536 42.536 44.279 -1.743 RESID 113 (G): H 7.704 7.704 7.241 0.463 RESID 114 (E): N 120.133 120.133 120.081 0.052 RESID 114 (E): HA 4.168 4.168 4.419 -0.251 RESID 114 (E): CA 52.067 52.067 55.099 -3.031 RESID 114 (E): H 7.871 7.871 7.893 -0.022 RESID 115 (K): N 124.987 124.987 121.547 3.440 RESID 115 (K): HA 4.223 4.223 4.221 0.002 RESID 115 (K): CA 52.848 52.848 56.410 -3.562 RESID 115 (K): H 8.494 8.494 8.386 0.108 RESID 116 (L): N 124.868 124.868 120.744 4.124 RESID 116 (L): HA 4.244 4.244 4.122 0.122 RESID 116 (L): CA 51.089 51.089 55.453 -4.364 RESID 116 (L): H 7.978 7.978 8.286 -0.308 RESID 117 (T): N 114.337 114.337 108.912 5.425 RESID 117 (T): HA 4.611 4.611 4.643 -0.032 RESID 117 (T): CA 57.834 57.834 59.327 -1.492 RESID 117 (T): H 9.129 9.129 8.013 1.116 RESID 118 (D): N 120.881 120.881 118.907 1.974 RESID 118 (D): HA 4.031 4.031 4.341 -0.310 RESID 118 (D): CA 55.243 55.243 57.044 -1.801 RESID 118 (D): H 8.767 8.767 9.030 -0.263 RESID 119 (E): N 119.298 119.298 119.803 -0.505 RESID 119 (E): HA 3.927 3.927 4.147 -0.220 RESID 119 (E): CA 57.149 57.149 58.545 -1.396 RESID 119 (E): H 8.521 8.521 7.445 1.076 RESID 120 (E): N 120.118 120.118 118.460 1.658 RESID 120 (E): HA 3.847 3.847 4.276 -0.429 RESID 120 (E): CA 56.319 56.319 57.729 -1.410 RESID 120 (E): H 7.577 7.577 7.780 -0.203 RESID 121 (V): N 122.079 122.079 120.269 1.810 RESID 121 (V): HA 3.423 3.423 3.726 -0.303 RESID 121 (V): CA 64.090 64.090 66.235 -2.145 RESID 121 (V): H 7.852 7.852 7.367 0.485 RESID 122 (D): N 120.225 120.225 118.809 1.416 RESID 122 (D): HA 4.170 4.170 4.359 -0.189 RESID 122 (D): CA 54.901 54.901 56.706 -1.805 RESID 122 (D): H 7.882 7.882 8.511 -0.629 RESID 123 (E): N 119.175 119.175 119.695 -0.520 RESID 123 (E): HA 3.796 3.796 4.112 -0.316 RESID 123 (E): CA 56.612 56.612 58.605 -1.993 RESID 123 (E): H 7.814 7.814 7.784 0.030 RESID 124 (M): N 119.067 119.067 117.117 1.950 RESID 124 (M): HA 3.818 3.818 4.393 -0.575 RESID 124 (M): CA 56.905 56.905 56.009 0.896 RESID 124 (M): H 7.431 7.431 7.968 -0.537 RESID 125 (I): N 118.171 118.171 120.996 -2.825 RESID 125 (I): HA 3.380 3.380 3.619 -0.239 RESID 125 (I): CA 60.131 60.131 64.904 -4.773 RESID 125 (I): H 7.710 7.710 7.689 0.021 RESID 126 (R): N 117.910 117.910 117.385 0.525 RESID 126 (R): HA 3.883 3.883 4.076 -0.193 RESID 126 (R): CA 56.673 56.673 58.115 -1.442 RESID 126 (R): H 7.951 7.951 7.814 0.137 RESID 127 (E): N 117.507 117.507 117.639 -0.132 RESID 127 (E): HA 3.861 3.861 4.128 -0.267 RESID 127 (E): CA 56.319 56.319 58.633 -2.314 RESID 127 (E): H 7.600 7.600 7.959 -0.359 RESID 128 (A): N 116.595 116.595 120.632 -4.037 RESID 128 (A): HA 4.500 4.500 4.401 0.099 RESID 128 (A): CA 48.205 48.205 51.769 -3.564 RESID 128 (A): H 7.171 7.171 7.437 -0.266 RESID 129 (D): N 118.048 118.048 121.113 -3.065 RESID 129 (D): HA 4.351 4.351 4.700 -0.349 RESID 129 (D): CA 51.822 51.822 54.462 -2.640 RESID 129 (D): H 7.830 7.830 7.940 -0.110 RESID 130 (I): N 128.000 128.000 124.614 3.386 RESID 130 (I): HA 3.797 3.797 4.035 -0.238 RESID 130 (I): CA 60.522 60.522 63.214 -2.692 RESID 130 (I): H 8.140 8.140 8.254 -0.114 RESID 131 (D): N 116.678 116.678 120.045 -3.367 RESID 131 (D): HA 4.343 4.343 4.529 -0.186 RESID 131 (D): CA 51.187 51.187 54.785 -3.598 RESID 131 (D): H 8.188 8.188 8.156 0.032 RESID 132 (G): N 108.469 108.469 107.404 1.065 RESID 132 (G): CA 44.638 44.638 46.160 -1.522 RESID 132 (G): H 7.551 7.551 8.245 -0.694 RESID 133 (D): N 120.377 120.377 121.381 -1.004 RESID 133 (D): HA 4.329 4.329 4.571 -0.242 RESID 133 (D): CA 50.942 50.942 54.202 -3.260 RESID 133 (D): H 8.211 8.211 7.868 0.343 RESID 134 (G): N 112.182 112.182 107.296 4.886 RESID 134 (G): CA 43.122 43.122 45.564 -2.442 RESID 134 (G): H 9.933 9.933 8.702 1.231 RESID 135 (Q): N 115.288 115.288 115.835 -0.547 RESID 135 (Q): HA 4.844 4.844 5.173 -0.329 RESID 135 (Q): CA 50.454 50.454 53.697 -3.243 RESID 135 (Q): H 7.840 7.840 7.536 0.304 RESID 136 (V): N 125.238 125.238 115.844 9.394 RESID 136 (V): HA 5.139 5.139 4.965 0.174 RESID 136 (V): CA 58.713 58.713 60.791 -2.078 RESID 136 (V): H 8.977 8.977 7.935 1.042 RESID 137 (N): N 129.014 129.014 125.414 3.600 RESID 137 (N): HA 5.156 5.156 5.270 -0.114 RESID 137 (N): CA 48.352 48.352 52.882 -4.530 RESID 137 (N): H 9.391 9.391 9.122 0.269 RESID 138 (Y): N 118.562 118.562 118.245 0.317 RESID 138 (Y): HA 4.277 4.277 4.485 -0.208 RESID 138 (Y): CA 59.669 59.669 61.582 -1.913 RESID 138 (Y): H 8.153 8.153 9.038 -0.885 RESID 139 (E): N 118.555 118.555 118.223 0.332 RESID 139 (E): HA 3.511 3.511 4.154 -0.643 RESID 139 (E): CA 57.540 57.540 59.107 -1.567 RESID 139 (E): H 7.985 7.985 8.669 -0.684 RESID 140 (E): N 119.774 119.774 120.265 -0.491 RESID 140 (E): HA 3.774 3.774 4.152 -0.378 RESID 140 (E): CA 56.025 56.025 58.888 -2.863 RESID 140 (E): H 8.665 8.665 7.771 0.894 RESID 141 (F): N 124.147 124.147 119.214 4.933 RESID 141 (F): HA 3.627 3.627 4.180 -0.553 RESID 141 (F): CA 59.447 59.447 62.418 -2.971 RESID 141 (F): H 8.520 8.520 7.716 0.804 RESID 142 (V): N 119.144 119.144 118.465 0.679 RESID 142 (V): HA 2.947 2.947 3.696 -0.749 RESID 142 (V): CA 64.432 64.432 65.195 -0.763 RESID 142 (V): H 8.642 8.642 7.794 0.848 RESID 143 (Q): N 120.173 120.173 116.991 3.182 RESID 143 (Q): HA 3.726 3.726 4.107 -0.381 RESID 143 (Q): CA 56.514 56.514 58.120 -1.606 RESID 143 (Q): H 7.795 7.795 7.516 0.279 RESID 144 (M): N 118.573 118.573 118.114 0.459 RESID 144 (M): HA 3.832 3.832 4.295 -0.463 RESID 144 (M): CA 55.683 55.683 57.968 -2.285 RESID 144 (M): H 7.401 7.401 7.936 -0.535 RESID 145 (M): N 114.177 114.177 114.007 0.170 RESID 145 (M): HA 3.905 3.905 4.550 -0.645 RESID 145 (M): CA 53.630 53.630 57.878 -4.248 RESID 145 (M): H 7.531 7.531 8.065 -0.534 RESID 146 (T): N 109.158 109.158 114.121 -4.963 RESID 146 (T): HA 4.587 4.587 4.216 0.371 RESID 146 (T): CA 59.251 59.251 64.903 -5.652 RESID 146 (T): H 7.587 7.587 7.676 -0.089 RESID 147 (A): N 126.868 126.868 124.769 2.099 RESID 147 (A): HA 4.095 4.095 4.513 -0.418 RESID 147 (A): CA 50.307 50.307 50.809 -0.501 RESID 147 (A): H 7.381 7.381 7.590 -0.209 N HA C CA CB H RESID 3 (Q): -0.679 -0.305 ----- -2.388 ----- -0.281 RESID 4 (L): -2.069 -0.250 ----- -3.292 ----- -0.314 RESID 5 (T): -2.056 -0.390 ----- -2.187 ----- 0.566 RESID 6 (E): 0.597 -0.161 ----- -2.204 ----- -0.007 RESID 7 (E): 1.118 -0.197 ----- -1.770 ----- 0.468 RESID 8 (Q): 2.219 -0.416 ----- -1.822 ----- -0.128 RESID 9 (I): -1.385 -0.190 ----- -0.468 ----- 0.474 RESID 10 (A): -0.576 -0.203 ----- -2.400 ----- -0.123 RESID 11 (E): 1.774 -0.549 ----- -1.611 ----- -0.527 RESID 12 (F): 0.313 0.194 ----- -3.518 ----- 0.817 RESID 13 (K): 4.543 -0.792 ----- -1.090 ----- 0.363 RESID 14 (E): -0.004 -0.111 ----- -2.798 ----- -0.285 RESID 15 (A): 3.615 -0.111 ----- -1.024 ----- -0.316 RESID 16 (F): -0.228 -0.629 ----- -0.035 ----- 1.065 RESID 17 (S): -3.428 -0.260 ----- -2.146 ----- -0.323 RESID 18 (L): 1.474 -0.181 ----- -2.082 ----- 0.208 RESID 19 (F): 3.299 -0.401 ----- 1.055 ----- 0.545 RESID 20 (D): -5.371 -0.478 ----- -4.351 ----- 0.408 RESID 21 (K): 2.685 -0.376 ----- -1.802 ----- -1.050 RESID 22 (D): -4.085 -0.266 ----- -3.786 ----- -0.391 RESID 23 (G): -0.654 ----- ----- -0.921 ----- -0.343 RESID 24 (D): 0.515 -0.299 ----- -4.075 ----- -0.346 RESID 25 (G): 5.154 ----- ----- -2.892 ----- 1.918 RESID 26 (T): 1.399 -0.264 ----- -2.844 ----- 0.594 RESID 27 (I): 6.710 -0.065 ----- -1.114 ----- 1.535 RESID 28 (T): -1.414 0.222 ----- -5.623 ----- -0.801 RESID 29 (T): -4.825 -0.349 ----- -1.379 ----- 0.206 RESID 30 (K): 1.878 -0.193 ----- -1.903 ----- -0.398 RESID 31 (E): 1.583 -0.243 ----- -1.983 ----- -0.151 RESID 32 (L): -0.082 -0.070 ----- -1.501 ----- 1.177 RESID 33 (G): -1.298 ----- ----- -1.279 ----- 0.437 RESID 34 (T): 0.370 -0.329 ----- -1.749 ----- 0.362 RESID 35 (V): 5.150 ----- ----- ----- ----- -0.213 RESID 36 (M): -3.321 -0.138 ----- -2.479 ----- -0.194 RESID 37 (R): 0.571 0.635 ----- -2.893 ----- -0.003 RESID 38 (S): 3.174 -0.186 ----- -1.191 ----- 0.099 RESID 39 (L): 0.024 0.173 ----- -5.087 ----- -0.333 RESID 40 (G): 0.341 ----- ----- -2.457 ----- -0.840 RESID 41 (Q): 0.678 -0.039 ----- -4.015 ----- 0.293 RESID 42 (N): -4.809 0.189 ----- -4.655 ----- -0.203 RESID 44 (T): -1.329 -0.110 ----- -2.340 ----- 0.789 RESID 45 (E): -1.642 -0.124 ----- -3.078 ----- -0.154 RESID 46 (A): -0.726 -0.378 ----- -1.954 ----- 0.049 RESID 47 (E): 0.094 -0.225 ----- -2.608 ----- -1.005 RESID 48 (L): 5.310 -0.472 ----- -2.268 ----- 0.377 RESID 49 (Q): -1.403 -0.218 ----- -2.025 ----- 0.163 RESID 50 (D): -0.848 -0.315 ----- -2.401 ----- 0.076 RESID 51 (M): 2.155 -0.614 ----- -0.553 ----- 0.040 RESID 52 (I): 0.394 -0.454 ----- -2.227 ----- -0.567 RESID 53 (N): -0.760 -0.384 ----- -2.111 ----- 0.475 RESID 54 (E): -1.552 -0.323 ----- -2.370 ----- -0.345 RESID 55 (V): -7.299 -0.272 ----- -3.275 ----- -0.224 RESID 56 (D): 0.245 0.195 ----- -4.337 ----- -0.301 RESID 57 (A): 6.864 -0.104 ----- -2.276 ----- 0.138 RESID 58 (D): -2.866 -0.271 ----- -4.023 ----- -0.041 RESID 59 (G): -0.342 ----- ----- -1.904 ----- -1.343 RESID 60 (N): 1.045 -0.219 ----- -3.743 ----- -0.305 RESID 61 (G): 6.592 ----- ----- -2.065 ----- 2.044 RESID 62 (T): -3.178 -0.035 ----- -3.491 ----- 0.029 RESID 63 (I): -0.020 0.113 ----- -2.696 ----- 0.776 RESID 64 (D): -0.818 -0.394 ----- -4.229 ----- 0.043 RESID 65 (F): -1.809 -0.872 ----- -2.907 ----- -0.261 RESID 67 (E): -0.021 -0.211 ----- -2.958 ----- -0.343 RESID 68 (F): 6.192 -0.563 ----- -1.085 ----- 1.368 RESID 69 (L): -0.065 -0.025 ----- -2.291 ----- 1.393 RESID 70 (T): 2.569 -0.428 ----- -1.306 ----- 0.192 RESID 71 (M): 1.926 -0.570 ----- -0.561 ----- 0.218 RESID 72 (M): -0.128 -0.547 ----- -4.194 ----- 0.216 RESID 73 (A): 0.306 -0.274 ----- -2.049 ----- 0.530 RESID 74 (R): -0.436 -0.491 ----- -1.389 ----- -0.319 RESID 75 (K): -0.908 -0.394 ----- -3.333 ----- 0.302 RESID 76 (M): -0.133 -0.034 ----- -4.854 ----- -0.061 RESID 77 (K): 4.284 -0.089 ----- -2.976 ----- -0.636 RESID 78 (D): 0.858 -0.123 ----- -3.076 ----- -0.309 RESID 79 (T): 1.962 0.068 ----- -3.060 ----- -0.137 RESID 80 (D): 1.069 -0.667 ----- -3.426 ----- -0.066 RESID 81 (S): 1.700 -0.774 ----- -1.571 ----- -0.375 RESID 82 (E): -0.881 -0.212 ----- -2.688 ----- -0.148 RESID 83 (E): 1.665 -0.242 ----- -2.111 ----- 0.051 RESID 84 (E): -1.216 -0.633 ----- -1.339 ----- 0.013 RESID 85 (I): 1.460 -0.304 ----- -1.431 ----- 0.395 RESID 86 (R): 4.110 -0.259 ----- -1.104 ----- 0.311 RESID 87 (E): -2.704 -0.171 ----- -2.873 ----- 0.413 RESID 88 (A): -0.512 -0.557 ----- -3.105 ----- -0.018 RESID 89 (F): -0.326 -1.472 ----- -0.880 ----- 0.939 RESID 90 (R): -1.988 -0.248 ----- -2.423 ----- -0.394 RESID 91 (V): 0.839 -0.665 ----- -0.549 ----- -1.045 RESID 92 (F): -2.422 -0.255 ----- -2.259 ----- -0.831 RESID 93 (D): -2.308 -0.141 ----- -5.307 ----- 0.115 RESID 94 (K): 1.823 -0.418 ----- -2.214 ----- -0.767 RESID 95 (D): -2.229 -0.271 ----- -3.429 ----- -0.099 RESID 96 (G): 0.443 ----- ----- -1.087 ----- -0.476 RESID 97 (N): 1.460 -0.159 ----- -3.398 ----- -0.023 RESID 98 (G): 5.209 ----- ----- -2.625 ----- 2.681 RESID 99 (Y): -1.265 -0.793 ----- -1.023 ----- 0.551 RESID 100 (I): 2.211 0.130 ----- -1.884 ----- 1.682 RESID 101 (S): 0.128 0.055 ----- -6.281 ----- 0.019 RESID 102 (A): -3.320 -0.448 ----- -1.231 ----- 1.081 RESID 103 (A): -1.584 -0.396 ----- -2.151 ----- -0.256 RESID 104 (E): 3.272 -0.444 ----- -1.358 ----- -0.021 RESID 105 (L): 0.508 -0.023 ----- -3.031 ----- 0.776 RESID 106 (R): 2.458 -0.238 ----- -1.103 ----- 1.029 RESID 107 (H): -0.010 -0.584 ----- -2.030 ----- 0.200 RESID 108 (V): -0.059 -0.361 ----- -1.232 ----- -0.351 RESID 109 (M): -1.009 -0.403 ----- -1.871 ----- 0.534 RESID 110 (T): 1.128 -0.240 ----- -1.404 ----- 0.952 RESID 111 (N): 5.944 -0.347 ----- -2.144 ----- -0.269 RESID 112 (L): 2.155 -0.253 ----- -2.235 ----- 0.530 RESID 113 (G): 2.825 ----- ----- -1.743 ----- 0.463 RESID 114 (E): 0.052 -0.251 ----- -3.031 ----- -0.022 RESID 115 (K): 3.440 0.002 ----- -3.562 ----- 0.108 RESID 116 (L): 4.124 0.122 ----- -4.364 ----- -0.308 RESID 117 (T): 5.425 -0.032 ----- -1.492 ----- 1.116 RESID 118 (D): 1.974 -0.310 ----- -1.801 ----- -0.263 RESID 119 (E): -0.505 -0.220 ----- -1.396 ----- 1.076 RESID 120 (E): 1.658 -0.429 ----- -1.410 ----- -0.203 RESID 121 (V): 1.810 -0.303 ----- -2.145 ----- 0.485 RESID 122 (D): 1.416 -0.189 ----- -1.805 ----- -0.629 RESID 123 (E): -0.520 -0.316 ----- -1.993 ----- 0.030 RESID 124 (M): 1.950 -0.575 ----- 0.896 ----- -0.537 RESID 125 (I): -2.825 -0.239 ----- -4.773 ----- 0.021 RESID 126 (R): 0.525 -0.193 ----- -1.442 ----- 0.137 RESID 127 (E): -0.132 -0.267 ----- -2.314 ----- -0.359 RESID 128 (A): -4.037 0.099 ----- -3.564 ----- -0.266 RESID 129 (D): -3.065 -0.349 ----- -2.640 ----- -0.110 RESID 130 (I): 3.386 -0.238 ----- -2.692 ----- -0.114 RESID 131 (D): -3.367 -0.186 ----- -3.598 ----- 0.032 RESID 132 (G): 1.065 ----- ----- -1.522 ----- -0.694 RESID 133 (D): -1.004 -0.242 ----- -3.260 ----- 0.343 RESID 134 (G): 4.886 ----- ----- -2.442 ----- 1.231 RESID 135 (Q): -0.547 -0.329 ----- -3.243 ----- 0.304 RESID 136 (V): 9.394 0.174 ----- -2.078 ----- 1.042 RESID 137 (N): 3.600 -0.114 ----- -4.530 ----- 0.269 RESID 138 (Y): 0.317 -0.208 ----- -1.913 ----- -0.885 RESID 139 (E): 0.332 -0.643 ----- -1.567 ----- -0.684 RESID 140 (E): -0.491 -0.378 ----- -2.863 ----- 0.894 RESID 141 (F): 4.933 -0.553 ----- -2.971 ----- 0.804 RESID 142 (V): 0.679 -0.749 ----- -0.763 ----- 0.848 RESID 143 (Q): 3.182 -0.381 ----- -1.606 ----- 0.279 RESID 144 (M): 0.459 -0.463 ----- -2.285 ----- -0.535 RESID 145 (M): 0.170 -0.645 ----- -4.248 ----- -0.534 RESID 146 (T): -4.963 0.371 ----- -5.652 ----- -0.089 RESID 147 (A): 2.099 -0.418 ----- -0.501 ----- -0.209 DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 144 Average Difference: -0.557 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 154 Average Difference: 0.225 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.698 ppm Count: 143 Average Difference: 2.398 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 144 Average Difference: -0.119 +/- 0.640 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.943 -1.594 RESID 2 (D): HA 4.585 4.585 4.838 -0.253 RESID 2 (D): CA 51.960 51.960 54.005 -2.045 RESID 2 (D): H 8.502 8.502 8.479 0.023 RESID 3 (Q): N 119.648 119.648 120.311 -0.663 RESID 3 (Q): HA 4.212 4.212 4.610 -0.398 RESID 3 (Q): CA 52.735 52.735 55.261 -2.526 RESID 3 (Q): H 8.200 8.200 8.488 -0.288 RESID 4 (L): N 123.025 123.025 120.769 2.256 RESID 4 (L): HA 4.540 4.540 4.809 -0.269 RESID 4 (L): CA 51.658 51.658 55.021 -3.363 RESID 4 (L): H 8.181 8.181 8.319 -0.138 RESID 5 (T): N 112.894 112.894 116.945 -4.051 RESID 5 (T): HA 4.271 4.271 4.464 -0.193 RESID 5 (T): CA 57.687 57.687 60.118 -2.431 RESID 5 (T): H 8.615 8.615 7.753 0.862 RESID 6 (E): N 120.209 120.209 120.663 -0.454 RESID 6 (E): HA 3.797 3.797 3.991 -0.194 RESID 6 (E): CA 57.247 57.247 59.518 -2.271 RESID 6 (E): H 8.882 8.882 8.719 0.163 RESID 7 (E): N 119.415 119.415 116.752 2.663 RESID 7 (E): HA 3.861 3.861 4.167 -0.306 RESID 7 (E): CA 57.198 57.198 58.437 -1.239 RESID 7 (E): H 8.545 8.545 8.437 0.108 RESID 8 (Q): N 119.809 119.809 118.846 0.963 RESID 8 (Q): HA 3.861 3.861 4.491 -0.630 RESID 8 (Q): CA 55.976 55.976 57.289 -1.313 RESID 8 (Q): H 7.587 7.587 7.721 -0.134 RESID 9 (I): N 119.415 119.415 120.009 -0.594 RESID 9 (I): HA 3.712 3.712 3.953 -0.241 RESID 9 (I): CA 63.796 63.796 63.883 -0.087 RESID 9 (I): H 8.268 8.268 8.116 0.152 RESID 10 (A): N 121.044 121.044 122.413 -1.369 RESID 10 (A): HA 3.925 3.925 4.065 -0.140 RESID 10 (A): CA 52.702 52.702 55.392 -2.691 RESID 10 (A): H 7.840 7.840 7.800 0.040 RESID 11 (E): N 119.113 119.113 116.406 2.707 RESID 11 (E): HA 3.949 3.949 4.260 -0.311 RESID 11 (E): CA 56.563 56.563 58.191 -1.628 RESID 11 (E): H 7.635 7.635 8.643 -1.008 RESID 12 (F): N 119.662 119.662 119.549 0.113 RESID 12 (F): HA 4.777 4.777 4.638 0.139 RESID 12 (F): CA 56.954 56.954 60.093 -3.139 RESID 12 (F): H 8.446 8.446 7.565 0.881 RESID 13 (K): N 123.557 123.557 118.786 4.771 RESID 13 (K): HA 3.903 3.903 4.773 -0.870 RESID 13 (K): CA 57.296 57.296 58.149 -0.853 RESID 13 (K): H 9.107 9.107 8.980 0.127 RESID 14 (E): N 119.239 119.239 119.749 -0.510 RESID 14 (E): HA 3.949 3.949 4.147 -0.198 RESID 14 (E): CA 56.465 56.465 59.327 -2.862 RESID 14 (E): H 7.652 7.652 7.971 -0.319 RESID 15 (A): N 122.048 122.048 119.609 2.439 RESID 15 (A): HA 3.993 3.993 4.430 -0.437 RESID 15 (A): CA 52.751 52.751 54.229 -1.478 RESID 15 (A): H 7.781 7.781 8.319 -0.538 RESID 16 (F): N 118.962 118.962 119.363 -0.401 RESID 16 (F): HA 3.095 3.095 4.528 -1.433 RESID 16 (F): CA 59.544 59.544 60.055 -0.511 RESID 16 (F): H 8.767 8.767 7.737 1.030 RESID 17 (S): N 111.534 111.534 115.149 -3.615 RESID 17 (S): HA 3.883 3.883 4.342 -0.459 RESID 17 (S): CA 58.567 58.567 61.339 -2.772 RESID 17 (S): H 7.828 7.828 8.773 -0.945 RESID 18 (L): N 121.260 121.260 120.848 0.412 RESID 18 (L): HA 3.861 3.861 4.363 -0.502 RESID 18 (L): CA 54.608 54.608 56.752 -2.144 RESID 18 (L): H 7.240 7.240 7.311 -0.072 RESID 19 (F): N 114.235 114.235 113.120 1.115 RESID 19 (F): HA 3.963 3.963 4.103 -0.140 RESID 19 (F): CA 57.247 57.247 59.722 -2.475 RESID 19 (F): H 7.070 7.070 7.405 -0.335 RESID 20 (D): N 115.761 115.761 118.924 -3.163 RESID 20 (D): HA 4.343 4.343 4.755 -0.412 RESID 20 (D): CA 49.476 49.476 53.007 -3.531 RESID 20 (D): H 7.667 7.667 7.403 0.264 RESID 21 (K): N 124.906 124.906 123.483 1.423 RESID 21 (K): HA 3.786 3.786 4.163 -0.377 RESID 21 (K): CA 56.025 56.025 58.160 -2.135 RESID 21 (K): H 7.548 7.548 8.651 -1.103 RESID 22 (D): N 113.609 113.609 117.707 -4.098 RESID 22 (D): HA 4.431 4.431 4.754 -0.323 RESID 22 (D): CA 49.965 49.965 53.277 -3.312 RESID 22 (D): H 7.952 7.952 7.723 0.229 RESID 23 (G): N 109.369 109.369 109.386 -0.017 RESID 23 (G): CA 44.442 44.442 45.849 -1.407 RESID 23 (G): H 7.602 7.602 8.337 -0.735 RESID 24 (D): N 120.643 120.643 120.322 0.321 RESID 24 (D): HA 4.329 4.329 4.657 -0.328 RESID 24 (D): CA 51.040 51.040 54.471 -3.431 RESID 24 (D): H 8.266 8.266 8.214 0.052 RESID 25 (G): N 113.205 113.205 106.766 6.439 RESID 25 (G): CA 42.683 42.683 45.492 -2.809 RESID 25 (G): H 10.543 10.543 8.009 2.534 RESID 26 (T): N 112.852 112.852 115.107 -2.255 RESID 26 (T): HA 5.140 5.140 5.804 -0.664 RESID 26 (T): CA 56.954 56.954 61.073 -4.119 RESID 26 (T): H 8.020 8.020 7.513 0.507 RESID 27 (I): N 127.005 127.005 121.145 5.860 RESID 27 (I): HA 4.670 4.670 4.561 0.109 RESID 27 (I): CA 57.931 57.931 59.184 -1.253 RESID 27 (I): H 9.689 9.689 8.361 1.328 RESID 28 (T): N 116.439 116.439 113.602 2.837 RESID 28 (T): HA 4.713 4.713 4.604 0.108 RESID 28 (T): CA 56.612 56.612 61.016 -4.404 RESID 28 (T): H 8.275 8.275 8.770 -0.495 RESID 29 (T): N 113.258 113.258 116.696 -3.438 RESID 29 (T): HA 3.612 3.612 4.060 -0.448 RESID 29 (T): CA 63.845 63.845 64.394 -0.549 RESID 29 (T): H 9.057 9.057 8.687 0.370 RESID 30 (K): N 121.230 121.230 118.523 2.707 RESID 30 (K): HA 4.003 4.003 4.144 -0.141 RESID 30 (K): CA 56.465 56.465 58.460 -1.995 RESID 30 (K): H 7.578 7.578 8.168 -0.590 RESID 31 (E): N 122.002 122.002 119.326 2.676 RESID 31 (E): HA 3.840 3.840 4.152 -0.312 RESID 31 (E): CA 57.149 57.149 58.212 -1.063 RESID 31 (E): H 7.712 7.712 7.548 0.165 RESID 32 (L): N 119.182 119.182 119.953 -0.771 RESID 32 (L): HA 3.925 3.925 4.283 -0.358 RESID 32 (L): CA 55.529 55.529 58.130 -2.601 RESID 32 (L): H 8.520 8.520 7.644 0.876 RESID 33 (G): N 103.688 103.688 103.744 -0.056 RESID 33 (G): CA 45.664 45.664 47.023 -1.359 RESID 33 (G): H 8.384 8.384 8.682 -0.298 RESID 34 (T): N 117.399 117.399 117.266 0.133 RESID 34 (T): HA 3.816 3.816 4.181 -0.365 RESID 34 (T): CA 64.285 64.285 65.711 -1.426 RESID 34 (T): H 7.928 7.928 7.464 0.464 RESID 35 (V): N 120.256 120.256 118.538 1.718 RESID 35 (V): H 7.091 7.091 7.122 -0.031 RESID 36 (M): N 117.757 117.757 119.122 -1.365 RESID 36 (M): HA 3.861 3.861 4.088 -0.227 RESID 36 (M): CA 57.101 57.101 59.578 -2.477 RESID 36 (M): H 8.321 8.321 8.574 -0.253 RESID 37 (R): N 117.647 117.647 119.614 -1.967 RESID 37 (R): HA 4.654 4.654 3.993 0.661 RESID 37 (R): CA 56.172 56.172 59.199 -3.027 RESID 37 (R): H 8.236 8.236 8.073 0.163 RESID 38 (S): N 118.974 118.974 113.031 5.943 RESID 38 (S): HA 4.074 4.074 4.278 -0.204 RESID 38 (S): CA 59.251 59.251 60.235 -0.984 RESID 38 (S): H 7.874 7.874 7.986 -0.112 RESID 39 (L): N 118.804 118.804 120.497 -1.693 RESID 39 (L): HA 4.074 4.074 3.920 0.154 RESID 39 (L): CA 51.333 51.333 56.029 -4.696 RESID 39 (L): H 7.258 7.258 7.606 -0.348 RESID 40 (G): N 104.887 104.887 104.751 0.136 RESID 40 (G): CA 42.878 42.878 44.917 -2.039 RESID 40 (G): H 7.462 7.462 7.818 -0.356 RESID 41 (Q): N 118.032 118.032 120.303 -2.271 RESID 41 (Q): HA 4.390 4.390 4.477 -0.087 RESID 41 (Q): CA 51.187 51.187 54.655 -3.468 RESID 41 (Q): H 7.860 7.860 7.794 0.066 RESID 42 (N): N 115.627 115.627 122.068 -6.441 RESID 42 (N): HA 5.054 5.054 4.987 0.067 RESID 42 (N): CA 48.694 48.694 50.315 -1.621 RESID 42 (N): H 8.566 8.566 8.393 0.173 RESID 44 (T): N 113.553 113.553 114.168 -0.615 RESID 44 (T): HA 4.321 4.321 4.156 0.165 RESID 44 (T): CA 57.638 57.638 62.221 -4.583 RESID 44 (T): H 8.907 8.907 8.189 0.718 RESID 45 (E): N 120.447 120.447 121.084 -0.637 RESID 45 (E): HA 3.817 3.817 3.992 -0.175 RESID 45 (E): CA 57.101 57.101 60.222 -3.121 RESID 45 (E): H 8.654 8.654 8.848 -0.194 RESID 46 (A): N 120.615 120.615 121.344 -0.729 RESID 46 (A): HA 3.925 3.925 4.311 -0.386 RESID 46 (A): CA 52.311 52.311 54.406 -2.095 RESID 46 (A): H 8.137 8.137 8.082 0.055 RESID 47 (E): N 118.078 118.078 118.662 -0.584 RESID 47 (E): HA 3.876 3.876 4.130 -0.255 RESID 47 (E): CA 56.270 56.270 58.440 -2.170 RESID 47 (E): H 7.589 7.589 8.569 -0.980 RESID 48 (L): N 120.241 120.241 116.324 3.917 RESID 48 (L): HA 3.927 3.927 4.570 -0.643 RESID 48 (L): CA 55.048 55.048 56.797 -1.750 RESID 48 (L): H 7.868 7.868 7.553 0.315 RESID 49 (Q): N 117.939 117.939 120.145 -2.206 RESID 49 (Q): HA 3.901 3.901 4.077 -0.176 RESID 49 (Q): CA 55.732 55.732 58.005 -2.273 RESID 49 (Q): H 8.031 8.031 7.752 0.279 RESID 50 (D): N 119.284 119.284 118.986 0.298 RESID 50 (D): HA 4.179 4.179 4.616 -0.437 RESID 50 (D): CA 54.706 54.706 56.604 -1.898 RESID 50 (D): H 8.010 8.010 7.880 0.130 RESID 51 (M): N 119.253 119.253 116.302 2.951 RESID 51 (M): HA 3.923 3.923 4.372 -0.449 RESID 51 (M): CA 56.563 56.563 56.985 -0.422 RESID 51 (M): H 7.609 7.609 7.375 0.234 RESID 52 (I): N 117.584 117.584 116.686 0.898 RESID 52 (I): HA 3.328 3.328 3.946 -0.618 RESID 52 (I): CA 61.890 61.890 60.824 1.066 RESID 52 (I): H 7.514 7.514 7.483 0.031 RESID 53 (N): N 117.126 117.126 117.776 -0.650 RESID 53 (N): HA 4.222 4.222 4.516 -0.294 RESID 53 (N): CA 53.093 53.093 55.323 -2.230 RESID 53 (N): H 8.418 8.418 7.602 0.816 RESID 54 (E): N 116.395 116.395 116.231 0.164 RESID 54 (E): HA 3.861 3.861 4.050 -0.189 RESID 54 (E): CA 56.123 56.123 58.434 -2.311 RESID 54 (E): H 7.460 7.460 8.136 -0.676 RESID 55 (V): N 108.622 108.622 114.827 -6.205 RESID 55 (V): HA 3.905 3.905 4.144 -0.239 RESID 55 (V): CA 58.176 58.176 61.983 -3.807 RESID 55 (V): H 7.044 7.044 7.322 -0.278 RESID 56 (D): N 121.492 121.492 121.084 0.408 RESID 56 (D): HA 4.463 4.463 4.274 0.189 RESID 56 (D): CA 50.991 50.991 55.321 -4.330 RESID 56 (D): H 7.560 7.560 7.777 -0.217 RESID 57 (A): N 131.811 131.811 124.654 7.157 RESID 57 (A): HA 4.053 4.053 4.062 -0.009 RESID 57 (A): CA 51.480 51.480 54.001 -2.521 RESID 57 (A): H 8.359 8.359 8.689 -0.330 RESID 58 (D): N 113.609 113.609 116.735 -3.126 RESID 58 (D): HA 4.453 4.453 4.620 -0.167 RESID 58 (D): CA 49.916 49.916 53.834 -3.918 RESID 58 (D): H 7.978 7.978 8.102 -0.124 RESID 59 (G): N 108.143 108.143 108.503 -0.360 RESID 59 (G): CA 44.491 44.491 45.912 -1.421 RESID 59 (G): H 7.424 7.424 8.553 -1.129 RESID 60 (N): N 118.109 118.109 117.687 0.422 RESID 60 (N): HA 4.492 4.492 4.848 -0.356 RESID 60 (N): CA 49.769 49.769 52.737 -2.968 RESID 60 (N): H 7.916 7.916 8.005 -0.089 RESID 61 (G): N 113.247 113.247 107.654 5.593 RESID 61 (G): CA 42.878 42.878 44.943 -2.065 RESID 61 (G): H 10.485 10.485 8.464 2.021 RESID 62 (T): N 108.699 108.699 114.240 -5.541 RESID 62 (T): HA 4.606 4.606 4.840 -0.234 RESID 62 (T): CA 56.661 56.661 61.065 -4.404 RESID 62 (T): H 7.511 7.511 7.428 0.083 RESID 63 (I): N 122.717 122.717 122.589 0.128 RESID 63 (I): HA 4.606 4.606 4.610 -0.004 RESID 63 (I): CA 57.101 57.101 59.171 -2.070 RESID 63 (I): H 8.732 8.732 7.685 1.047 RESID 64 (D): N 127.818 127.818 126.058 1.760 RESID 64 (D): HA 5.075 5.075 5.263 -0.188 RESID 64 (D): CA 49.378 49.378 54.503 -5.125 RESID 64 (D): H 8.707 8.707 8.582 0.125 RESID 65 (F): N 118.653 118.653 120.242 -1.589 RESID 65 (F): HA 3.861 3.861 4.747 -0.886 RESID 65 (F): CA 60.717 60.717 62.916 -2.199 RESID 65 (F): H 8.847 8.847 8.709 0.138 RESID 67 (E): N 117.690 117.690 117.081 0.609 RESID 67 (E): HA 3.861 3.861 4.197 -0.336 RESID 67 (E): CA 56.337 56.337 58.681 -2.344 RESID 67 (E): H 7.948 7.948 8.665 -0.717 RESID 68 (F): N 123.348 123.348 117.500 5.848 RESID 68 (F): HA 3.840 3.840 4.478 -0.638 RESID 68 (F): CA 58.727 58.727 59.404 -0.677 RESID 68 (F): H 8.760 8.760 7.418 1.342 RESID 69 (L): N 118.822 118.822 118.798 0.024 RESID 69 (L): HA 3.801 3.801 3.707 0.094 RESID 69 (L): CA 55.158 55.158 57.113 -1.955 RESID 69 (L): H 8.400 8.400 6.921 1.479 RESID 70 (T): N 116.379 116.379 113.427 2.952 RESID 70 (T): HA 3.641 3.641 4.048 -0.407 RESID 70 (T): CA 63.843 63.843 65.028 -1.185 RESID 70 (T): H 7.540 7.540 7.374 0.166 RESID 71 (M): N 121.678 121.678 119.676 2.002 RESID 71 (M): HA 3.752 3.752 4.417 -0.665 RESID 71 (M): CA 56.303 56.303 56.000 0.303 RESID 71 (M): H 7.721 7.721 7.878 -0.157 RESID 72 (M): N 116.476 116.476 114.376 2.100 RESID 72 (M): HA 3.774 3.774 4.500 -0.726 RESID 72 (M): CA 53.307 53.307 56.613 -3.306 RESID 72 (M): H 7.969 7.969 7.619 0.350 RESID 73 (A): N 121.540 121.540 119.645 1.895 RESID 73 (A): HA 3.880 3.880 4.320 -0.440 RESID 73 (A): CA 52.095 52.095 53.325 -1.230 RESID 73 (A): H 8.059 8.059 7.270 0.789 RESID 74 (R): N 115.761 115.761 119.177 -3.416 RESID 74 (R): HA 3.883 3.883 4.316 -0.433 RESID 74 (R): CA 55.731 55.731 57.487 -1.756 RESID 74 (R): H 7.353 7.353 7.905 -0.552 RESID 75 (K): N 117.213 117.213 117.515 -0.302 RESID 75 (K): HA 3.905 3.905 4.399 -0.494 RESID 75 (K): CA 53.947 53.947 57.141 -3.194 RESID 75 (K): H 7.621 7.621 8.214 -0.593 RESID 76 (M): N 117.986 117.986 117.837 0.149 RESID 76 (M): HA 4.212 4.212 4.251 -0.039 RESID 76 (M): CA 53.947 53.947 58.813 -4.867 RESID 76 (M): H 7.779 7.779 7.839 -0.060 RESID 77 (K): N 119.979 119.979 117.940 2.039 RESID 77 (K): HA 4.212 4.212 4.244 -0.032 RESID 77 (K): CA 54.283 54.283 57.443 -3.160 RESID 77 (K): H 7.646 7.646 7.767 -0.121 RESID 78 (D): N 119.333 119.333 117.749 1.584 RESID 78 (D): HA 4.562 4.562 4.695 -0.133 RESID 78 (D): CA 52.061 52.061 55.407 -3.346 RESID 78 (D): H 8.007 8.007 8.465 -0.458 RESID 79 (T): N 112.721 112.721 109.077 3.644 RESID 79 (T): HA 4.625 4.625 4.446 0.179 RESID 79 (T): CA 59.030 59.030 61.864 -2.834 RESID 79 (T): H 7.590 7.590 7.672 -0.082 RESID 80 (D): N 122.829 122.829 121.467 1.362 RESID 80 (D): HA 4.180 4.180 4.427 -0.247 RESID 80 (D): CA 50.850 50.850 55.266 -4.416 RESID 80 (D): H 8.349 8.349 7.901 0.448 RESID 81 (S): N 117.571 117.571 116.879 0.692 RESID 81 (S): HA 3.861 3.861 4.518 -0.657 RESID 81 (S): CA 57.717 57.717 60.593 -2.876 RESID 81 (S): H 8.235 8.235 8.732 -0.497 RESID 82 (E): N 121.904 121.904 121.109 0.795 RESID 82 (E): HA 3.883 3.883 4.032 -0.149 RESID 82 (E): CA 56.707 56.707 59.559 -2.852 RESID 82 (E): H 8.372 8.372 8.659 -0.287 RESID 83 (E): N 119.340 119.340 117.377 1.963 RESID 83 (E): HA 3.883 3.883 4.147 -0.264 RESID 83 (E): CA 56.606 56.606 58.672 -2.066 RESID 83 (E): H 8.036 8.036 8.028 0.008 RESID 84 (E): N 118.279 118.279 119.469 -1.190 RESID 84 (E): HA 3.871 3.871 4.560 -0.689 RESID 84 (E): CA 56.606 56.606 57.492 -0.886 RESID 84 (E): H 8.153 8.153 7.606 0.547 RESID 85 (I): N 120.905 120.905 119.761 1.144 RESID 85 (I): HA 3.584 3.584 3.794 -0.210 RESID 85 (I): CA 63.439 63.439 65.284 -1.845 RESID 85 (I): H 7.910 7.910 7.467 0.443 RESID 86 (R): N 121.722 121.722 117.360 4.362 RESID 86 (R): HA 3.927 3.927 4.171 -0.244 RESID 86 (R): CA 57.515 57.515 58.563 -1.048 RESID 86 (R): H 8.227 8.227 8.186 0.041 RESID 87 (E): N 118.369 118.369 120.971 -2.602 RESID 87 (E): HA 3.861 3.861 3.958 -0.097 RESID 87 (E): CA 56.606 56.606 59.411 -2.805 RESID 87 (E): H 8.156 8.156 7.814 0.342 RESID 88 (A): N 120.389 120.389 120.577 -0.188 RESID 88 (A): HA 3.949 3.949 4.396 -0.447 RESID 88 (A): CA 52.263 52.263 55.361 -3.098 RESID 88 (A): H 7.884 7.884 7.837 0.047 RESID 89 (F): N 118.191 118.191 118.803 -0.612 RESID 89 (F): HA 3.115 3.115 4.562 -1.447 RESID 89 (F): CA 59.703 59.703 59.735 -0.032 RESID 89 (F): H 8.446 8.446 7.647 0.799 RESID 90 (R): N 116.070 116.070 119.182 -3.112 RESID 90 (R): HA 3.905 3.905 4.090 -0.185 RESID 90 (R): CA 56.168 56.168 58.386 -2.218 RESID 90 (R): H 7.762 7.762 8.166 -0.404 RESID 91 (V): N 118.202 118.202 117.549 0.653 RESID 91 (V): HA 3.243 3.243 3.886 -0.643 RESID 91 (V): CA 63.357 63.357 64.050 -0.693 RESID 91 (V): H 7.229 7.229 8.094 -0.865 RESID 92 (F): N 113.143 113.143 114.692 -1.549 RESID 92 (F): HA 3.967 3.967 4.293 -0.326 RESID 92 (F): CA 58.029 58.029 60.015 -1.986 RESID 92 (F): H 6.690 6.690 7.385 -0.695 RESID 93 (D): N 116.549 116.549 119.807 -3.258 RESID 93 (D): HA 4.436 4.436 4.590 -0.154 RESID 93 (D): CA 49.525 49.525 54.803 -5.278 RESID 93 (D): H 7.860 7.860 7.588 0.272 RESID 94 (K): N 125.339 125.339 123.397 1.942 RESID 94 (K): HA 3.776 3.776 4.195 -0.419 RESID 94 (K): CA 55.976 55.976 58.380 -2.404 RESID 94 (K): H 7.595 7.595 8.454 -0.859 RESID 95 (D): N 114.015 114.015 117.708 -3.693 RESID 95 (D): HA 4.415 4.415 4.628 -0.213 RESID 95 (D): CA 50.307 50.307 53.528 -3.221 RESID 95 (D): H 8.091 8.091 8.059 0.032 RESID 96 (G): N 109.044 109.044 108.279 0.765 RESID 96 (G): CA 44.344 44.344 45.428 -1.084 RESID 96 (G): H 7.659 7.659 8.084 -0.425 RESID 97 (N): N 119.575 119.575 117.940 1.635 RESID 97 (N): HA 4.500 4.500 4.472 0.028 RESID 97 (N): CA 49.916 49.916 53.186 -3.270 RESID 97 (N): H 8.243 8.243 8.219 0.024 RESID 98 (G): N 112.392 112.392 106.754 5.638 RESID 98 (G): CA 42.292 42.292 45.465 -3.172 RESID 98 (G): H 10.445 10.445 7.804 2.641 RESID 99 (Y): N 116.256 116.256 116.695 -0.439 RESID 99 (Y): HA 4.841 4.841 5.955 -1.114 RESID 99 (Y): CA 53.582 53.582 54.291 -0.709 RESID 99 (Y): H 7.568 7.568 6.878 0.690 RESID 100 (I): N 127.103 127.103 125.432 1.671 RESID 100 (I): HA 4.457 4.457 4.396 0.061 RESID 100 (I): CA 58.616 58.616 60.255 -1.639 RESID 100 (I): H 9.957 9.957 8.235 1.722 RESID 101 (S): N 123.768 123.768 123.893 -0.125 RESID 101 (S): HA 4.711 4.711 4.552 0.159 RESID 101 (S): CA 52.897 52.897 58.600 -5.704 RESID 101 (S): H 8.845 8.845 8.701 0.144 RESID 102 (A): N 122.940 122.940 124.733 -1.793 RESID 102 (A): HA 3.733 3.733 4.304 -0.571 RESID 102 (A): CA 53.093 53.093 54.367 -1.274 RESID 102 (A): H 9.185 9.185 8.928 0.257 RESID 103 (A): N 118.443 118.443 120.672 -2.229 RESID 103 (A): HA 3.861 3.861 4.188 -0.327 RESID 103 (A): CA 52.409 52.409 54.797 -2.388 RESID 103 (A): H 8.132 8.132 8.133 -0.001 RESID 104 (E): N 120.268 120.268 117.646 2.622 RESID 104 (E): HA 3.839 3.839 4.586 -0.747 RESID 104 (E): CA 56.563 56.563 58.124 -1.561 RESID 104 (E): H 7.782 7.782 7.979 -0.197 RESID 105 (L): N 121.501 121.501 120.728 0.773 RESID 105 (L): HA 3.962 3.962 4.330 -0.368 RESID 105 (L): CA 55.732 55.732 56.475 -0.744 RESID 105 (L): H 8.231 8.231 7.692 0.539 RESID 106 (R): N 118.625 118.625 119.446 -0.821 RESID 106 (R): HA 3.861 3.861 3.901 -0.040 RESID 106 (R): CA 57.345 57.345 59.596 -2.251 RESID 106 (R): H 8.774 8.774 7.497 1.277 RESID 107 (H): N 119.052 119.052 117.428 1.624 RESID 107 (H): HA 3.876 3.876 4.338 -0.462 RESID 107 (H): CA 56.807 56.807 59.379 -2.572 RESID 107 (H): H 7.946 7.946 7.967 -0.021 RESID 108 (V): N 119.160 119.160 120.608 -1.448 RESID 108 (V): HA 3.442 3.442 3.719 -0.277 RESID 108 (V): CA 64.285 64.285 66.257 -1.972 RESID 108 (V): H 7.713 7.713 7.393 0.320 RESID 109 (M): N 115.318 115.318 115.586 -0.268 RESID 109 (M): HA 4.139 4.139 4.346 -0.207 RESID 109 (M): CA 54.461 54.461 57.779 -3.318 RESID 109 (M): H 8.130 8.130 7.781 0.349 RESID 110 (T): N 116.846 116.846 116.480 0.366 RESID 110 (T): HA 3.879 3.879 4.188 -0.309 RESID 110 (T): CA 63.845 63.845 66.726 -2.881 RESID 110 (T): H 8.515 8.515 8.380 0.135 RESID 111 (N): N 123.887 123.887 120.053 3.834 RESID 111 (N): HA 4.202 4.202 4.566 -0.364 RESID 111 (N): CA 53.093 53.093 55.520 -2.427 RESID 111 (N): H 7.877 7.877 8.055 -0.178 RESID 112 (L): N 118.372 118.372 115.928 2.444 RESID 112 (L): HA 4.124 4.124 4.323 -0.199 RESID 112 (L): CA 52.653 52.653 54.216 -1.563 RESID 112 (L): H 7.672 7.672 7.413 0.259 RESID 113 (G): N 106.860 106.860 107.633 -0.773 RESID 113 (G): CA 42.536 42.536 45.356 -2.820 RESID 113 (G): H 7.704 7.704 7.799 -0.095 RESID 114 (E): N 120.133 120.133 120.147 -0.014 RESID 114 (E): HA 4.168 4.168 4.579 -0.411 RESID 114 (E): CA 52.067 52.067 55.194 -3.127 RESID 114 (E): H 7.871 7.871 7.591 0.280 RESID 115 (K): N 124.987 124.987 119.371 5.616 RESID 115 (K): HA 4.223 4.223 4.248 -0.025 RESID 115 (K): CA 52.848 52.848 56.194 -3.346 RESID 115 (K): H 8.494 8.494 8.574 -0.080 RESID 116 (L): N 124.868 124.868 121.979 2.889 RESID 116 (L): HA 4.244 4.244 4.111 0.133 RESID 116 (L): CA 51.089 51.089 55.482 -4.393 RESID 116 (L): H 7.978 7.978 8.380 -0.402 RESID 117 (T): N 114.337 114.337 112.512 1.825 RESID 117 (T): HA 4.611 4.611 4.169 0.442 RESID 117 (T): CA 57.834 57.834 61.077 -3.243 RESID 117 (T): H 9.129 9.129 8.026 1.103 RESID 118 (D): N 120.881 120.881 120.855 0.026 RESID 118 (D): HA 4.031 4.031 4.195 -0.164 RESID 118 (D): CA 55.243 55.243 57.344 -2.101 RESID 118 (D): H 8.767 8.767 9.020 -0.253 RESID 119 (E): N 119.298 119.298 118.198 1.100 RESID 119 (E): HA 3.927 3.927 4.085 -0.158 RESID 119 (E): CA 57.149 57.149 58.472 -1.323 RESID 119 (E): H 8.521 8.521 7.533 0.988 RESID 120 (E): N 120.118 120.118 117.101 3.017 RESID 120 (E): HA 3.847 3.847 4.564 -0.717 RESID 120 (E): CA 56.319 56.319 57.942 -1.623 RESID 120 (E): H 7.577 7.577 8.054 -0.477 RESID 121 (V): N 122.079 122.079 117.185 4.894 RESID 121 (V): HA 3.423 3.423 3.922 -0.499 RESID 121 (V): CA 64.090 64.090 64.901 -0.811 RESID 121 (V): H 7.852 7.852 7.441 0.411 RESID 122 (D): N 120.225 120.225 120.525 -0.300 RESID 122 (D): HA 4.170 4.170 4.261 -0.091 RESID 122 (D): CA 54.901 54.901 57.661 -2.760 RESID 122 (D): H 7.882 7.882 8.026 -0.144 RESID 123 (E): N 119.175 119.175 118.582 0.593 RESID 123 (E): HA 3.796 3.796 4.113 -0.317 RESID 123 (E): CA 56.612 56.612 58.491 -1.879 RESID 123 (E): H 7.814 7.814 7.634 0.180 RESID 124 (M): N 119.067 119.067 118.340 0.727 RESID 124 (M): HA 3.818 3.818 4.410 -0.592 RESID 124 (M): CA 56.905 56.905 59.064 -2.159 RESID 124 (M): H 7.431 7.431 8.464 -1.033 RESID 125 (I): N 118.171 118.171 118.951 -0.780 RESID 125 (I): HA 3.380 3.380 3.634 -0.254 RESID 125 (I): CA 60.131 60.131 64.921 -4.790 RESID 125 (I): H 7.710 7.710 7.525 0.185 RESID 126 (R): N 117.910 117.910 118.178 -0.268 RESID 126 (R): HA 3.883 3.883 4.132 -0.249 RESID 126 (R): CA 56.673 56.673 58.590 -1.917 RESID 126 (R): H 7.951 7.951 7.789 0.162 RESID 127 (E): N 117.507 117.507 117.459 0.048 RESID 127 (E): HA 3.861 3.861 4.281 -0.420 RESID 127 (E): CA 56.319 56.319 57.811 -1.492 RESID 127 (E): H 7.600 7.600 7.506 0.094 RESID 128 (A): N 116.595 116.595 122.252 -5.657 RESID 128 (A): HA 4.500 4.500 4.282 0.218 RESID 128 (A): CA 48.205 48.205 52.937 -4.732 RESID 128 (A): H 7.171 7.171 8.253 -1.082 RESID 129 (D): N 118.048 118.048 118.041 0.007 RESID 129 (D): HA 4.351 4.351 4.726 -0.375 RESID 129 (D): CA 51.822 51.822 53.254 -1.432 RESID 129 (D): H 7.830 7.830 7.424 0.406 RESID 130 (I): N 128.000 128.000 124.340 3.660 RESID 130 (I): HA 3.797 3.797 4.030 -0.233 RESID 130 (I): CA 60.522 60.522 61.775 -1.253 RESID 130 (I): H 8.140 8.140 7.889 0.251 RESID 131 (D): N 116.678 116.678 119.197 -2.519 RESID 131 (D): HA 4.343 4.343 4.455 -0.112 RESID 131 (D): CA 51.187 51.187 54.569 -3.382 RESID 131 (D): H 8.188 8.188 7.879 0.309 RESID 132 (G): N 108.469 108.469 107.602 0.867 RESID 132 (G): CA 44.638 44.638 46.159 -1.521 RESID 132 (G): H 7.551 7.551 7.612 -0.061 RESID 133 (D): N 120.377 120.377 120.694 -0.317 RESID 133 (D): HA 4.329 4.329 4.557 -0.228 RESID 133 (D): CA 50.942 50.942 53.185 -2.244 RESID 133 (D): H 8.211 8.211 7.989 0.222 RESID 134 (G): N 112.182 112.182 107.997 4.185 RESID 134 (G): CA 43.122 43.122 45.554 -2.432 RESID 134 (G): H 9.933 9.933 8.499 1.434 RESID 135 (Q): N 115.288 115.288 116.983 -1.695 RESID 135 (Q): HA 4.844 4.844 4.672 0.172 RESID 135 (Q): CA 50.454 50.454 53.367 -2.913 RESID 135 (Q): H 7.840 7.840 7.582 0.258 RESID 136 (V): N 125.238 125.238 116.342 8.896 RESID 136 (V): HA 5.139 5.139 4.262 0.877 RESID 136 (V): CA 58.713 58.713 62.453 -3.740 RESID 136 (V): H 8.977 8.977 8.396 0.581 RESID 137 (N): N 129.014 129.014 126.856 2.158 RESID 137 (N): HA 5.156 5.156 5.858 -0.702 RESID 137 (N): CA 48.352 48.352 52.242 -3.890 RESID 137 (N): H 9.391 9.391 9.188 0.203 RESID 138 (Y): N 118.562 118.562 116.065 2.497 RESID 138 (Y): HA 4.277 4.277 4.492 -0.215 RESID 138 (Y): CA 59.669 59.669 60.167 -0.498 RESID 138 (Y): H 8.153 8.153 8.266 -0.113 RESID 139 (E): N 118.555 118.555 118.982 -0.427 RESID 139 (E): HA 3.511 3.511 4.027 -0.516 RESID 139 (E): CA 57.540 57.540 59.282 -1.742 RESID 139 (E): H 7.985 7.985 8.039 -0.054 RESID 140 (E): N 119.774 119.774 120.064 -0.290 RESID 140 (E): HA 3.774 3.774 4.246 -0.472 RESID 140 (E): CA 56.025 56.025 58.957 -2.932 RESID 140 (E): H 8.665 8.665 7.375 1.290 RESID 141 (F): N 124.147 124.147 118.556 5.591 RESID 141 (F): HA 3.627 3.627 4.234 -0.607 RESID 141 (F): CA 59.447 59.447 61.627 -2.180 RESID 141 (F): H 8.520 8.520 7.783 0.737 RESID 142 (V): N 119.144 119.144 116.696 2.448 RESID 142 (V): HA 2.947 2.947 3.702 -0.755 RESID 142 (V): CA 64.432 64.432 65.878 -1.446 RESID 142 (V): H 8.642 8.642 7.674 0.968 RESID 143 (Q): N 120.173 120.173 118.539 1.634 RESID 143 (Q): HA 3.726 3.726 4.177 -0.451 RESID 143 (Q): CA 56.514 56.514 58.205 -1.691 RESID 143 (Q): H 7.795 7.795 7.658 0.137 RESID 144 (M): N 118.573 118.573 117.071 1.502 RESID 144 (M): HA 3.832 3.832 4.275 -0.443 RESID 144 (M): CA 55.683 55.683 59.040 -3.357 RESID 144 (M): H 7.401 7.401 7.566 -0.165 RESID 145 (M): N 114.177 114.177 114.999 -0.822 RESID 145 (M): HA 3.905 3.905 4.410 -0.505 RESID 145 (M): CA 53.630 53.630 57.544 -3.914 RESID 145 (M): H 7.531 7.531 8.283 -0.752 RESID 146 (T): N 109.158 109.158 114.177 -5.019 RESID 146 (T): HA 4.587 4.587 4.330 0.257 RESID 146 (T): CA 59.251 59.251 64.233 -4.982 RESID 146 (T): H 7.587 7.587 7.802 -0.215 RESID 147 (A): N 126.868 126.868 125.927 0.941 RESID 147 (A): HA 4.095 4.095 4.592 -0.497 RESID 147 (A): CA 50.307 50.307 50.866 -0.559 RESID 147 (A): H 7.381 7.381 7.631 -0.250 N HA C CA CB H RESID 3 (Q): -0.663 -0.398 ----- -2.526 ----- -0.288 RESID 4 (L): 2.256 -0.269 ----- -3.363 ----- -0.138 RESID 5 (T): -4.051 -0.193 ----- -2.431 ----- 0.862 RESID 6 (E): -0.454 -0.194 ----- -2.271 ----- 0.163 RESID 7 (E): 2.663 -0.306 ----- -1.239 ----- 0.108 RESID 8 (Q): 0.963 -0.630 ----- -1.313 ----- -0.134 RESID 9 (I): -0.594 -0.241 ----- -0.087 ----- 0.152 RESID 10 (A): -1.369 -0.140 ----- -2.691 ----- 0.040 RESID 11 (E): 2.707 -0.311 ----- -1.628 ----- -1.008 RESID 12 (F): 0.113 0.139 ----- -3.139 ----- 0.881 RESID 13 (K): 4.771 -0.870 ----- -0.853 ----- 0.127 RESID 14 (E): -0.510 -0.198 ----- -2.862 ----- -0.319 RESID 15 (A): 2.439 -0.437 ----- -1.478 ----- -0.538 RESID 16 (F): -0.401 -1.433 ----- -0.511 ----- 1.030 RESID 17 (S): -3.615 -0.459 ----- -2.772 ----- -0.945 RESID 18 (L): 0.412 -0.502 ----- -2.144 ----- -0.072 RESID 19 (F): 1.115 -0.140 ----- -2.475 ----- -0.335 RESID 20 (D): -3.163 -0.412 ----- -3.531 ----- 0.264 RESID 21 (K): 1.423 -0.377 ----- -2.135 ----- -1.103 RESID 22 (D): -4.098 -0.323 ----- -3.312 ----- 0.229 RESID 23 (G): -0.017 ----- ----- -1.407 ----- -0.735 RESID 24 (D): 0.321 -0.328 ----- -3.431 ----- 0.052 RESID 25 (G): 6.439 ----- ----- -2.809 ----- 2.534 RESID 26 (T): -2.255 -0.664 ----- -4.119 ----- 0.507 RESID 27 (I): 5.860 0.109 ----- -1.253 ----- 1.328 RESID 28 (T): 2.837 0.108 ----- -4.404 ----- -0.495 RESID 29 (T): -3.438 -0.448 ----- -0.549 ----- 0.370 RESID 30 (K): 2.707 -0.141 ----- -1.995 ----- -0.590 RESID 31 (E): 2.676 -0.312 ----- -1.063 ----- 0.165 RESID 32 (L): -0.771 -0.358 ----- -2.601 ----- 0.876 RESID 33 (G): -0.056 ----- ----- -1.359 ----- -0.298 RESID 34 (T): 0.133 -0.365 ----- -1.426 ----- 0.464 RESID 35 (V): 1.718 ----- ----- ----- ----- -0.031 RESID 36 (M): -1.365 -0.227 ----- -2.477 ----- -0.253 RESID 37 (R): -1.967 0.661 ----- -3.027 ----- 0.163 RESID 38 (S): 5.943 -0.204 ----- -0.984 ----- -0.112 RESID 39 (L): -1.693 0.154 ----- -4.696 ----- -0.348 RESID 40 (G): 0.136 ----- ----- -2.039 ----- -0.356 RESID 41 (Q): -2.271 -0.087 ----- -3.468 ----- 0.066 RESID 42 (N): -6.441 0.067 ----- -1.621 ----- 0.173 RESID 44 (T): -0.615 0.165 ----- -4.583 ----- 0.718 RESID 45 (E): -0.637 -0.175 ----- -3.121 ----- -0.194 RESID 46 (A): -0.729 -0.386 ----- -2.095 ----- 0.055 RESID 47 (E): -0.584 -0.255 ----- -2.170 ----- -0.980 RESID 48 (L): 3.917 -0.643 ----- -1.750 ----- 0.315 RESID 49 (Q): -2.206 -0.176 ----- -2.273 ----- 0.279 RESID 50 (D): 0.298 -0.437 ----- -1.898 ----- 0.130 RESID 51 (M): 2.951 -0.449 ----- -0.422 ----- 0.234 RESID 52 (I): 0.898 -0.618 ----- 1.066 ----- 0.031 RESID 53 (N): -0.650 -0.294 ----- -2.230 ----- 0.816 RESID 54 (E): 0.164 -0.189 ----- -2.311 ----- -0.676 RESID 55 (V): -6.205 -0.239 ----- -3.807 ----- -0.278 RESID 56 (D): 0.408 0.189 ----- -4.330 ----- -0.217 RESID 57 (A): 7.157 -0.009 ----- -2.521 ----- -0.330 RESID 58 (D): -3.126 -0.167 ----- -3.918 ----- -0.124 RESID 59 (G): -0.360 ----- ----- -1.421 ----- -1.129 RESID 60 (N): 0.422 -0.356 ----- -2.968 ----- -0.089 RESID 61 (G): 5.593 ----- ----- -2.065 ----- 2.021 RESID 62 (T): -5.541 -0.234 ----- -4.404 ----- 0.083 RESID 63 (I): 0.128 -0.004 ----- -2.070 ----- 1.047 RESID 64 (D): 1.760 -0.188 ----- -5.125 ----- 0.125 RESID 65 (F): -1.589 -0.886 ----- -2.199 ----- 0.138 RESID 67 (E): 0.609 -0.336 ----- -2.344 ----- -0.717 RESID 68 (F): 5.848 -0.638 ----- -0.677 ----- 1.342 RESID 69 (L): 0.024 0.094 ----- -1.955 ----- 1.479 RESID 70 (T): 2.952 -0.407 ----- -1.185 ----- 0.166 RESID 71 (M): 2.002 -0.665 ----- 0.303 ----- -0.157 RESID 72 (M): 2.100 -0.726 ----- -3.306 ----- 0.350 RESID 73 (A): 1.895 -0.440 ----- -1.230 ----- 0.789 RESID 74 (R): -3.416 -0.433 ----- -1.756 ----- -0.552 RESID 75 (K): -0.302 -0.494 ----- -3.194 ----- -0.593 RESID 76 (M): 0.149 -0.039 ----- -4.867 ----- -0.060 RESID 77 (K): 2.039 -0.032 ----- -3.160 ----- -0.121 RESID 78 (D): 1.584 -0.133 ----- -3.346 ----- -0.458 RESID 79 (T): 3.644 0.179 ----- -2.834 ----- -0.082 RESID 80 (D): 1.362 -0.247 ----- -4.416 ----- 0.448 RESID 81 (S): 0.692 -0.657 ----- -2.876 ----- -0.497 RESID 82 (E): 0.795 -0.149 ----- -2.852 ----- -0.287 RESID 83 (E): 1.963 -0.264 ----- -2.066 ----- 0.008 RESID 84 (E): -1.190 -0.689 ----- -0.886 ----- 0.547 RESID 85 (I): 1.144 -0.210 ----- -1.845 ----- 0.443 RESID 86 (R): 4.362 -0.244 ----- -1.048 ----- 0.041 RESID 87 (E): -2.602 -0.097 ----- -2.805 ----- 0.342 RESID 88 (A): -0.188 -0.447 ----- -3.098 ----- 0.047 RESID 89 (F): -0.612 -1.447 ----- -0.032 ----- 0.799 RESID 90 (R): -3.112 -0.185 ----- -2.218 ----- -0.404 RESID 91 (V): 0.653 -0.643 ----- -0.693 ----- -0.865 RESID 92 (F): -1.549 -0.326 ----- -1.986 ----- -0.695 RESID 93 (D): -3.258 -0.154 ----- -5.278 ----- 0.272 RESID 94 (K): 1.942 -0.419 ----- -2.404 ----- -0.859 RESID 95 (D): -3.693 -0.213 ----- -3.221 ----- 0.032 RESID 96 (G): 0.765 ----- ----- -1.084 ----- -0.425 RESID 97 (N): 1.635 0.028 ----- -3.270 ----- 0.024 RESID 98 (G): 5.638 ----- ----- -3.172 ----- 2.641 RESID 99 (Y): -0.439 -1.114 ----- -0.709 ----- 0.690 RESID 100 (I): 1.671 0.061 ----- -1.639 ----- 1.722 RESID 101 (S): -0.125 0.159 ----- -5.704 ----- 0.144 RESID 102 (A): -1.793 -0.571 ----- -1.274 ----- 0.257 RESID 103 (A): -2.229 -0.327 ----- -2.388 ----- -0.001 RESID 104 (E): 2.622 -0.747 ----- -1.561 ----- -0.197 RESID 105 (L): 0.773 -0.368 ----- -0.744 ----- 0.539 RESID 106 (R): -0.821 -0.040 ----- -2.251 ----- 1.277 RESID 107 (H): 1.624 -0.462 ----- -2.572 ----- -0.021 RESID 108 (V): -1.448 -0.277 ----- -1.972 ----- 0.320 RESID 109 (M): -0.268 -0.207 ----- -3.318 ----- 0.349 RESID 110 (T): 0.366 -0.309 ----- -2.881 ----- 0.135 RESID 111 (N): 3.834 -0.364 ----- -2.427 ----- -0.178 RESID 112 (L): 2.444 -0.199 ----- -1.563 ----- 0.259 RESID 113 (G): -0.773 ----- ----- -2.820 ----- -0.095 RESID 114 (E): -0.014 -0.411 ----- -3.127 ----- 0.280 RESID 115 (K): 5.616 -0.025 ----- -3.346 ----- -0.080 RESID 116 (L): 2.889 0.133 ----- -4.393 ----- -0.402 RESID 117 (T): 1.825 0.442 ----- -3.243 ----- 1.103 RESID 118 (D): 0.026 -0.164 ----- -2.101 ----- -0.253 RESID 119 (E): 1.100 -0.158 ----- -1.323 ----- 0.988 RESID 120 (E): 3.017 -0.717 ----- -1.623 ----- -0.477 RESID 121 (V): 4.894 -0.499 ----- -0.811 ----- 0.411 RESID 122 (D): -0.300 -0.091 ----- -2.760 ----- -0.144 RESID 123 (E): 0.593 -0.317 ----- -1.879 ----- 0.180 RESID 124 (M): 0.727 -0.592 ----- -2.159 ----- -1.033 RESID 125 (I): -0.780 -0.254 ----- -4.790 ----- 0.185 RESID 126 (R): -0.268 -0.249 ----- -1.917 ----- 0.162 RESID 127 (E): 0.048 -0.420 ----- -1.492 ----- 0.094 RESID 128 (A): -5.657 0.218 ----- -4.732 ----- -1.082 RESID 129 (D): 0.007 -0.375 ----- -1.432 ----- 0.406 RESID 130 (I): 3.660 -0.233 ----- -1.253 ----- 0.251 RESID 131 (D): -2.519 -0.112 ----- -3.382 ----- 0.309 RESID 132 (G): 0.867 ----- ----- -1.521 ----- -0.061 RESID 133 (D): -0.317 -0.228 ----- -2.244 ----- 0.222 RESID 134 (G): 4.185 ----- ----- -2.432 ----- 1.434 RESID 135 (Q): -1.695 0.172 ----- -2.913 ----- 0.258 RESID 136 (V): 8.896 0.877 ----- -3.740 ----- 0.581 RESID 137 (N): 2.158 -0.702 ----- -3.890 ----- 0.203 RESID 138 (Y): 2.497 -0.215 ----- -0.498 ----- -0.113 RESID 139 (E): -0.427 -0.516 ----- -1.742 ----- -0.054 RESID 140 (E): -0.290 -0.472 ----- -2.932 ----- 1.290 RESID 141 (F): 5.591 -0.607 ----- -2.180 ----- 0.737 RESID 142 (V): 2.448 -0.755 ----- -1.446 ----- 0.968 RESID 143 (Q): 1.634 -0.451 ----- -1.691 ----- 0.137 RESID 144 (M): 1.502 -0.443 ----- -3.357 ----- -0.165 RESID 145 (M): -0.822 -0.505 ----- -3.914 ----- -0.752 RESID 146 (T): -5.019 0.257 ----- -4.982 ----- -0.215 RESID 147 (A): 0.941 -0.497 ----- -0.559 ----- -0.250 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 144 Average Difference: -0.518 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 154 Average Difference: 0.235 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.679 ppm Count: 143 Average Difference: 2.382 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 144 Average Difference: -0.123 +/- 0.650 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.043 -0.694 RESID 2 (D): HA 4.585 4.585 4.799 -0.214 RESID 2 (D): CA 51.960 51.960 54.194 -2.234 RESID 2 (D): H 8.502 8.502 8.365 0.137 RESID 3 (Q): N 119.648 119.648 121.699 -2.051 RESID 3 (Q): HA 4.212 4.212 4.558 -0.346 RESID 3 (Q): CA 52.735 52.735 55.391 -2.656 RESID 3 (Q): H 8.200 8.200 8.438 -0.238 RESID 4 (L): N 123.025 123.025 124.750 -1.725 RESID 4 (L): HA 4.540 4.540 4.631 -0.091 RESID 4 (L): CA 51.658 51.658 55.023 -3.365 RESID 4 (L): H 8.181 8.181 8.450 -0.269 RESID 5 (T): N 112.894 112.894 117.205 -4.311 RESID 5 (T): HA 4.271 4.271 4.573 -0.302 RESID 5 (T): CA 57.687 57.687 59.864 -2.176 RESID 5 (T): H 8.615 8.615 7.933 0.682 RESID 6 (E): N 120.209 120.209 120.627 -0.418 RESID 6 (E): HA 3.797 3.797 3.956 -0.159 RESID 6 (E): CA 57.247 57.247 59.454 -2.207 RESID 6 (E): H 8.882 8.882 8.822 0.060 RESID 7 (E): N 119.415 119.415 117.744 1.671 RESID 7 (E): HA 3.861 3.861 4.213 -0.352 RESID 7 (E): CA 57.198 57.198 58.532 -1.334 RESID 7 (E): H 8.545 8.545 8.504 0.041 RESID 8 (Q): N 119.809 119.809 118.487 1.322 RESID 8 (Q): HA 3.861 3.861 4.463 -0.602 RESID 8 (Q): CA 55.976 55.976 57.959 -1.983 RESID 8 (Q): H 7.587 7.587 7.784 -0.197 RESID 9 (I): N 119.415 119.415 120.339 -0.924 RESID 9 (I): HA 3.712 3.712 3.876 -0.164 RESID 9 (I): CA 63.796 63.796 64.427 -0.631 RESID 9 (I): H 8.268 8.268 8.247 0.021 RESID 10 (A): N 121.044 121.044 121.500 -0.456 RESID 10 (A): HA 3.925 3.925 4.121 -0.196 RESID 10 (A): CA 52.702 52.702 55.037 -2.335 RESID 10 (A): H 7.840 7.840 7.896 -0.056 RESID 11 (E): N 119.113 119.113 116.858 2.255 RESID 11 (E): HA 3.949 3.949 4.468 -0.519 RESID 11 (E): CA 56.563 56.563 57.935 -1.372 RESID 11 (E): H 7.635 7.635 8.109 -0.474 RESID 12 (F): N 119.662 119.662 119.630 0.032 RESID 12 (F): HA 4.777 4.777 4.603 0.174 RESID 12 (F): CA 56.954 56.954 60.564 -3.610 RESID 12 (F): H 8.446 8.446 7.656 0.790 RESID 13 (K): N 123.557 123.557 118.290 5.267 RESID 13 (K): HA 3.903 3.903 4.665 -0.762 RESID 13 (K): CA 57.296 57.296 58.510 -1.214 RESID 13 (K): H 9.107 9.107 8.645 0.462 RESID 14 (E): N 119.239 119.239 119.503 -0.264 RESID 14 (E): HA 3.949 3.949 4.070 -0.121 RESID 14 (E): CA 56.465 56.465 59.242 -2.777 RESID 14 (E): H 7.652 7.652 7.909 -0.257 RESID 15 (A): N 122.048 122.048 118.842 3.206 RESID 15 (A): HA 3.993 3.993 4.276 -0.283 RESID 15 (A): CA 52.751 52.751 53.620 -0.869 RESID 15 (A): H 7.781 7.781 7.999 -0.218 RESID 16 (F): N 118.962 118.962 119.103 -0.141 RESID 16 (F): HA 3.095 3.095 3.617 -0.522 RESID 16 (F): CA 59.544 59.544 59.263 0.281 RESID 16 (F): H 8.767 8.767 7.732 1.035 RESID 17 (S): N 111.534 111.534 113.698 -2.164 RESID 17 (S): HA 3.883 3.883 4.148 -0.265 RESID 17 (S): CA 58.567 58.567 61.109 -2.542 RESID 17 (S): H 7.828 7.828 8.136 -0.308 RESID 18 (L): N 121.260 121.260 118.077 3.183 RESID 18 (L): HA 3.861 3.861 4.431 -0.570 RESID 18 (L): CA 54.608 54.608 56.336 -1.728 RESID 18 (L): H 7.240 7.240 6.991 0.249 RESID 19 (F): N 114.235 114.235 110.780 3.455 RESID 19 (F): HA 3.963 3.963 4.300 -0.337 RESID 19 (F): CA 57.247 57.247 56.736 0.511 RESID 19 (F): H 7.070 7.070 6.809 0.261 RESID 20 (D): N 115.761 115.761 121.031 -5.270 RESID 20 (D): HA 4.343 4.343 4.824 -0.481 RESID 20 (D): CA 49.476 49.476 53.744 -4.268 RESID 20 (D): H 7.667 7.667 7.198 0.469 RESID 21 (K): N 124.906 124.906 122.624 2.282 RESID 21 (K): HA 3.786 3.786 4.182 -0.396 RESID 21 (K): CA 56.025 56.025 57.983 -1.958 RESID 21 (K): H 7.548 7.548 8.720 -1.172 RESID 22 (D): N 113.609 113.609 119.412 -5.803 RESID 22 (D): HA 4.431 4.431 4.697 -0.266 RESID 22 (D): CA 49.965 49.965 53.939 -3.974 RESID 22 (D): H 7.952 7.952 8.361 -0.409 RESID 23 (G): N 109.369 109.369 109.477 -0.108 RESID 23 (G): CA 44.442 44.442 45.467 -1.025 RESID 23 (G): H 7.602 7.602 8.284 -0.682 RESID 24 (D): N 120.643 120.643 120.319 0.324 RESID 24 (D): HA 4.329 4.329 4.597 -0.268 RESID 24 (D): CA 51.040 51.040 54.818 -3.778 RESID 24 (D): H 8.266 8.266 8.507 -0.241 RESID 25 (G): N 113.205 113.205 108.254 4.951 RESID 25 (G): CA 42.683 42.683 45.661 -2.978 RESID 25 (G): H 10.543 10.543 8.417 2.126 RESID 26 (T): N 112.852 112.852 114.517 -1.665 RESID 26 (T): HA 5.140 5.140 5.761 -0.621 RESID 26 (T): CA 56.954 56.954 61.093 -4.139 RESID 26 (T): H 8.020 8.020 7.537 0.483 RESID 27 (I): N 127.005 127.005 121.477 5.528 RESID 27 (I): HA 4.670 4.670 4.753 -0.083 RESID 27 (I): CA 57.931 57.931 59.312 -1.381 RESID 27 (I): H 9.689 9.689 8.379 1.310 RESID 28 (T): N 116.439 116.439 114.313 2.126 RESID 28 (T): HA 4.713 4.713 4.634 0.079 RESID 28 (T): CA 56.612 56.612 60.681 -4.069 RESID 28 (T): H 8.275 8.275 8.877 -0.602 RESID 29 (T): N 113.258 113.258 116.132 -2.874 RESID 29 (T): HA 3.612 3.612 3.880 -0.268 RESID 29 (T): CA 63.845 63.845 65.750 -1.905 RESID 29 (T): H 9.057 9.057 8.758 0.299 RESID 30 (K): N 121.230 121.230 118.636 2.594 RESID 30 (K): HA 4.003 4.003 4.133 -0.130 RESID 30 (K): CA 56.465 56.465 58.067 -1.602 RESID 30 (K): H 7.578 7.578 7.984 -0.406 RESID 31 (E): N 122.002 122.002 119.538 2.464 RESID 31 (E): HA 3.840 3.840 4.088 -0.248 RESID 31 (E): CA 57.149 57.149 59.528 -2.379 RESID 31 (E): H 7.712 7.712 7.813 -0.101 RESID 32 (L): N 119.182 119.182 119.278 -0.096 RESID 32 (L): HA 3.925 3.925 3.937 -0.012 RESID 32 (L): CA 55.529 55.529 57.828 -2.299 RESID 32 (L): H 8.520 8.520 7.529 0.991 RESID 33 (G): N 103.688 103.688 103.403 0.285 RESID 33 (G): CA 45.664 45.664 47.207 -1.543 RESID 33 (G): H 8.384 8.384 8.245 0.139 RESID 34 (T): N 117.399 117.399 116.388 1.011 RESID 34 (T): HA 3.816 3.816 4.135 -0.319 RESID 34 (T): CA 64.285 64.285 65.414 -1.129 RESID 34 (T): H 7.928 7.928 7.276 0.652 RESID 35 (V): N 120.256 120.256 114.698 5.558 RESID 35 (V): H 7.091 7.091 7.593 -0.502 RESID 36 (M): N 117.757 117.757 119.828 -2.071 RESID 36 (M): HA 3.861 3.861 4.147 -0.286 RESID 36 (M): CA 57.101 57.101 59.554 -2.453 RESID 36 (M): H 8.321 8.321 8.461 -0.140 RESID 37 (R): N 117.647 117.647 118.563 -0.916 RESID 37 (R): HA 4.654 4.654 4.017 0.637 RESID 37 (R): CA 56.172 56.172 59.217 -3.045 RESID 37 (R): H 8.236 8.236 8.116 0.120 RESID 38 (S): N 118.974 118.974 113.132 5.842 RESID 38 (S): HA 4.074 4.074 4.319 -0.245 RESID 38 (S): CA 59.251 59.251 59.728 -0.477 RESID 38 (S): H 7.874 7.874 7.914 -0.040 RESID 39 (L): N 118.804 118.804 120.315 -1.511 RESID 39 (L): HA 4.074 4.074 4.011 0.063 RESID 39 (L): CA 51.333 51.333 55.504 -4.171 RESID 39 (L): H 7.258 7.258 7.606 -0.348 RESID 40 (G): N 104.887 104.887 105.488 -0.601 RESID 40 (G): CA 42.878 42.878 45.053 -2.175 RESID 40 (G): H 7.462 7.462 7.801 -0.339 RESID 41 (Q): N 118.032 118.032 122.041 -4.009 RESID 41 (Q): HA 4.390 4.390 4.343 0.047 RESID 41 (Q): CA 51.187 51.187 54.904 -3.717 RESID 41 (Q): H 7.860 7.860 7.723 0.137 RESID 42 (N): N 115.627 115.627 122.408 -6.781 RESID 42 (N): HA 5.054 5.054 4.943 0.111 RESID 42 (N): CA 48.694 48.694 50.609 -1.915 RESID 42 (N): H 8.566 8.566 8.415 0.151 RESID 44 (T): N 113.553 113.553 114.844 -1.291 RESID 44 (T): HA 4.321 4.321 4.225 0.096 RESID 44 (T): CA 57.638 57.638 62.062 -4.424 RESID 44 (T): H 8.907 8.907 8.275 0.632 RESID 45 (E): N 120.447 120.447 121.564 -1.117 RESID 45 (E): HA 3.817 3.817 3.920 -0.103 RESID 45 (E): CA 57.101 57.101 60.198 -3.097 RESID 45 (E): H 8.654 8.654 8.780 -0.126 RESID 46 (A): N 120.615 120.615 120.805 -0.190 RESID 46 (A): HA 3.925 3.925 4.308 -0.383 RESID 46 (A): CA 52.311 52.311 54.342 -2.031 RESID 46 (A): H 8.137 8.137 8.104 0.033 RESID 47 (E): N 118.078 118.078 118.394 -0.316 RESID 47 (E): HA 3.876 3.876 4.284 -0.408 RESID 47 (E): CA 56.270 56.270 58.507 -2.237 RESID 47 (E): H 7.589 7.589 8.617 -1.028 RESID 48 (L): N 120.241 120.241 115.514 4.727 RESID 48 (L): HA 3.927 3.927 4.408 -0.481 RESID 48 (L): CA 55.048 55.048 57.591 -2.543 RESID 48 (L): H 7.868 7.868 7.420 0.448 RESID 49 (Q): N 117.939 117.939 118.569 -0.630 RESID 49 (Q): HA 3.901 3.901 4.093 -0.192 RESID 49 (Q): CA 55.732 55.732 58.220 -2.488 RESID 49 (Q): H 8.031 8.031 7.677 0.354 RESID 50 (D): N 119.284 119.284 118.753 0.531 RESID 50 (D): HA 4.179 4.179 4.697 -0.518 RESID 50 (D): CA 54.706 54.706 56.155 -1.449 RESID 50 (D): H 8.010 8.010 7.710 0.300 RESID 51 (M): N 119.253 119.253 116.457 2.796 RESID 51 (M): HA 3.923 3.923 4.456 -0.533 RESID 51 (M): CA 56.563 56.563 56.246 0.317 RESID 51 (M): H 7.609 7.609 7.431 0.178 RESID 52 (I): N 117.584 117.584 116.148 1.436 RESID 52 (I): HA 3.328 3.328 3.905 -0.577 RESID 52 (I): CA 61.890 61.890 62.923 -1.033 RESID 52 (I): H 7.514 7.514 7.520 -0.006 RESID 53 (N): N 117.126 117.126 118.470 -1.344 RESID 53 (N): HA 4.222 4.222 4.691 -0.469 RESID 53 (N): CA 53.093 53.093 55.465 -2.372 RESID 53 (N): H 8.418 8.418 7.983 0.435 RESID 54 (E): N 116.395 116.395 117.373 -0.978 RESID 54 (E): HA 3.861 3.861 4.065 -0.204 RESID 54 (E): CA 56.123 56.123 58.627 -2.504 RESID 54 (E): H 7.460 7.460 8.048 -0.588 RESID 55 (V): N 108.622 108.622 116.102 -7.480 RESID 55 (V): HA 3.905 3.905 4.215 -0.310 RESID 55 (V): CA 58.176 58.176 61.891 -3.715 RESID 55 (V): H 7.044 7.044 7.372 -0.328 RESID 56 (D): N 121.492 121.492 121.304 0.188 RESID 56 (D): HA 4.463 4.463 4.282 0.181 RESID 56 (D): CA 50.991 50.991 55.164 -4.173 RESID 56 (D): H 7.560 7.560 7.936 -0.376 RESID 57 (A): N 131.811 131.811 124.316 7.495 RESID 57 (A): HA 4.053 4.053 4.137 -0.084 RESID 57 (A): CA 51.480 51.480 54.015 -2.535 RESID 57 (A): H 8.359 8.359 8.570 -0.211 RESID 58 (D): N 113.609 113.609 117.103 -3.494 RESID 58 (D): HA 4.453 4.453 4.708 -0.255 RESID 58 (D): CA 49.916 49.916 53.533 -3.617 RESID 58 (D): H 7.978 7.978 8.238 -0.260 RESID 59 (G): N 108.143 108.143 107.689 0.454 RESID 59 (G): CA 44.491 44.491 46.411 -1.920 RESID 59 (G): H 7.424 7.424 8.521 -1.097 RESID 60 (N): N 118.109 118.109 116.712 1.397 RESID 60 (N): HA 4.492 4.492 4.725 -0.233 RESID 60 (N): CA 49.769 49.769 53.034 -3.265 RESID 60 (N): H 7.916 7.916 8.234 -0.318 RESID 61 (G): N 113.247 113.247 107.435 5.812 RESID 61 (G): CA 42.878 42.878 44.892 -2.014 RESID 61 (G): H 10.485 10.485 8.407 2.078 RESID 62 (T): N 108.699 108.699 113.114 -4.415 RESID 62 (T): HA 4.606 4.606 4.525 0.081 RESID 62 (T): CA 56.661 56.661 61.008 -4.347 RESID 62 (T): H 7.511 7.511 7.521 -0.010 RESID 63 (I): N 122.717 122.717 125.702 -2.985 RESID 63 (I): HA 4.606 4.606 4.506 0.100 RESID 63 (I): CA 57.101 57.101 59.664 -2.563 RESID 63 (I): H 8.732 8.732 7.885 0.847 RESID 64 (D): N 127.818 127.818 126.261 1.557 RESID 64 (D): HA 5.075 5.075 5.656 -0.581 RESID 64 (D): CA 49.378 49.378 53.184 -3.805 RESID 64 (D): H 8.707 8.707 8.439 0.268 RESID 65 (F): N 118.653 118.653 120.036 -1.383 RESID 65 (F): HA 3.861 3.861 4.777 -0.916 RESID 65 (F): CA 60.717 60.717 63.158 -2.441 RESID 65 (F): H 8.847 8.847 9.075 -0.228 RESID 67 (E): N 117.690 117.690 117.586 0.104 RESID 67 (E): HA 3.861 3.861 4.082 -0.221 RESID 67 (E): CA 56.337 56.337 59.364 -3.027 RESID 67 (E): H 7.948 7.948 8.296 -0.348 RESID 68 (F): N 123.348 123.348 116.865 6.483 RESID 68 (F): HA 3.840 3.840 4.452 -0.612 RESID 68 (F): CA 58.727 58.727 59.529 -0.802 RESID 68 (F): H 8.760 8.760 7.317 1.443 RESID 69 (L): N 118.822 118.822 119.562 -0.740 RESID 69 (L): HA 3.801 3.801 3.860 -0.059 RESID 69 (L): CA 55.158 55.158 57.263 -2.105 RESID 69 (L): H 8.400 8.400 6.938 1.462 RESID 70 (T): N 116.379 116.379 113.553 2.826 RESID 70 (T): HA 3.641 3.641 4.063 -0.422 RESID 70 (T): CA 63.843 63.843 65.294 -1.451 RESID 70 (T): H 7.540 7.540 7.509 0.031 RESID 71 (M): N 121.678 121.678 118.151 3.527 RESID 71 (M): HA 3.752 3.752 4.488 -0.736 RESID 71 (M): CA 56.303 56.303 57.444 -1.141 RESID 71 (M): H 7.721 7.721 7.549 0.172 RESID 72 (M): N 116.476 116.476 116.881 -0.405 RESID 72 (M): HA 3.774 3.774 4.472 -0.698 RESID 72 (M): CA 53.307 53.307 56.962 -3.655 RESID 72 (M): H 7.969 7.969 7.726 0.243 RESID 73 (A): N 121.540 121.540 120.308 1.232 RESID 73 (A): HA 3.880 3.880 4.217 -0.337 RESID 73 (A): CA 52.095 52.095 53.802 -1.707 RESID 73 (A): H 8.059 8.059 7.585 0.474 RESID 74 (R): N 115.761 115.761 117.688 -1.927 RESID 74 (R): HA 3.883 3.883 4.333 -0.450 RESID 74 (R): CA 55.731 55.731 57.715 -1.984 RESID 74 (R): H 7.353 7.353 7.563 -0.210 RESID 75 (K): N 117.213 117.213 117.371 -0.158 RESID 75 (K): HA 3.905 3.905 4.329 -0.424 RESID 75 (K): CA 53.947 53.947 57.168 -3.221 RESID 75 (K): H 7.621 7.621 8.020 -0.399 RESID 76 (M): N 117.986 117.986 118.099 -0.113 RESID 76 (M): HA 4.212 4.212 4.252 -0.040 RESID 76 (M): CA 53.947 53.947 58.759 -4.812 RESID 76 (M): H 7.779 7.779 7.754 0.025 RESID 77 (K): N 119.979 119.979 114.844 5.135 RESID 77 (K): HA 4.212 4.212 4.288 -0.076 RESID 77 (K): CA 54.283 54.283 57.173 -2.890 RESID 77 (K): H 7.646 7.646 8.234 -0.588 RESID 78 (D): N 119.333 119.333 118.650 0.683 RESID 78 (D): HA 4.562 4.562 4.677 -0.115 RESID 78 (D): CA 52.061 52.061 55.089 -3.028 RESID 78 (D): H 8.007 8.007 8.281 -0.274 RESID 79 (T): N 112.721 112.721 110.242 2.479 RESID 79 (T): HA 4.625 4.625 4.566 0.059 RESID 79 (T): CA 59.030 59.030 61.788 -2.759 RESID 79 (T): H 7.590 7.590 7.630 -0.040 RESID 80 (D): N 122.829 122.829 121.581 1.248 RESID 80 (D): HA 4.180 4.180 4.828 -0.648 RESID 80 (D): CA 50.850 50.850 55.387 -4.537 RESID 80 (D): H 8.349 8.349 8.497 -0.148 RESID 81 (S): N 117.571 117.571 119.930 -2.359 RESID 81 (S): HA 3.861 3.861 4.726 -0.865 RESID 81 (S): CA 57.717 57.717 59.644 -1.927 RESID 81 (S): H 8.235 8.235 8.666 -0.431 RESID 82 (E): N 121.904 121.904 122.619 -0.715 RESID 82 (E): HA 3.883 3.883 4.054 -0.171 RESID 82 (E): CA 56.707 56.707 59.590 -2.883 RESID 82 (E): H 8.372 8.372 8.091 0.281 RESID 83 (E): N 119.340 119.340 117.690 1.650 RESID 83 (E): HA 3.883 3.883 4.111 -0.228 RESID 83 (E): CA 56.606 56.606 58.938 -2.332 RESID 83 (E): H 8.036 8.036 7.938 0.098 RESID 84 (E): N 118.279 118.279 119.661 -1.382 RESID 84 (E): HA 3.871 3.871 4.457 -0.586 RESID 84 (E): CA 56.606 56.606 58.234 -1.628 RESID 84 (E): H 8.153 8.153 8.116 0.037 RESID 85 (I): N 120.905 120.905 119.641 1.264 RESID 85 (I): HA 3.584 3.584 3.884 -0.300 RESID 85 (I): CA 63.439 63.439 65.139 -1.700 RESID 85 (I): H 7.910 7.910 7.580 0.330 RESID 86 (R): N 121.722 121.722 117.869 3.853 RESID 86 (R): HA 3.927 3.927 4.127 -0.200 RESID 86 (R): CA 57.515 57.515 58.747 -1.232 RESID 86 (R): H 8.227 8.227 7.812 0.415 RESID 87 (E): N 118.369 118.369 120.778 -2.409 RESID 87 (E): HA 3.861 3.861 4.037 -0.176 RESID 87 (E): CA 56.606 56.606 59.370 -2.764 RESID 87 (E): H 8.156 8.156 7.660 0.496 RESID 88 (A): N 120.389 120.389 120.880 -0.491 RESID 88 (A): HA 3.949 3.949 4.397 -0.448 RESID 88 (A): CA 52.263 52.263 55.306 -3.043 RESID 88 (A): H 7.884 7.884 7.869 0.015 RESID 89 (F): N 118.191 118.191 118.130 0.061 RESID 89 (F): HA 3.115 3.115 4.593 -1.478 RESID 89 (F): CA 59.703 59.703 60.017 -0.314 RESID 89 (F): H 8.446 8.446 7.406 1.040 RESID 90 (R): N 116.070 116.070 117.860 -1.790 RESID 90 (R): HA 3.905 3.905 4.117 -0.212 RESID 90 (R): CA 56.168 56.168 58.369 -2.201 RESID 90 (R): H 7.762 7.762 7.929 -0.167 RESID 91 (V): N 118.202 118.202 118.297 -0.095 RESID 91 (V): HA 3.243 3.243 3.841 -0.598 RESID 91 (V): CA 63.357 63.357 64.645 -1.288 RESID 91 (V): H 7.229 7.229 7.694 -0.465 RESID 92 (F): N 113.143 113.143 115.254 -2.111 RESID 92 (F): HA 3.967 3.967 4.307 -0.340 RESID 92 (F): CA 58.029 58.029 59.842 -1.813 RESID 92 (F): H 6.690 6.690 7.487 -0.797 RESID 93 (D): N 116.549 116.549 118.889 -2.340 RESID 93 (D): HA 4.436 4.436 4.624 -0.188 RESID 93 (D): CA 49.525 49.525 54.093 -4.568 RESID 93 (D): H 7.860 7.860 7.591 0.269 RESID 94 (K): N 125.339 125.339 123.600 1.739 RESID 94 (K): HA 3.776 3.776 4.158 -0.382 RESID 94 (K): CA 55.976 55.976 58.328 -2.352 RESID 94 (K): H 7.595 7.595 8.512 -0.917 RESID 95 (D): N 114.015 114.015 117.450 -3.435 RESID 95 (D): HA 4.415 4.415 4.632 -0.217 RESID 95 (D): CA 50.307 50.307 53.474 -3.167 RESID 95 (D): H 8.091 8.091 8.071 0.020 RESID 96 (G): N 109.044 109.044 108.083 0.961 RESID 96 (G): CA 44.344 44.344 45.662 -1.318 RESID 96 (G): H 7.659 7.659 8.322 -0.663 RESID 97 (N): N 119.575 119.575 118.142 1.433 RESID 97 (N): HA 4.500 4.500 4.493 0.007 RESID 97 (N): CA 49.916 49.916 53.046 -3.130 RESID 97 (N): H 8.243 8.243 8.091 0.152 RESID 98 (G): N 112.392 112.392 105.785 6.607 RESID 98 (G): CA 42.292 42.292 45.175 -2.883 RESID 98 (G): H 10.445 10.445 7.690 2.755 RESID 99 (Y): N 116.256 116.256 115.147 1.109 RESID 99 (Y): HA 4.841 4.841 5.459 -0.618 RESID 99 (Y): CA 53.582 53.582 55.058 -1.476 RESID 99 (Y): H 7.568 7.568 7.023 0.545 RESID 100 (I): N 127.103 127.103 124.170 2.933 RESID 100 (I): HA 4.457 4.457 4.348 0.109 RESID 100 (I): CA 58.616 58.616 60.587 -1.971 RESID 100 (I): H 9.957 9.957 8.289 1.668 RESID 101 (S): N 123.768 123.768 123.343 0.425 RESID 101 (S): HA 4.711 4.711 4.505 0.206 RESID 101 (S): CA 52.897 52.897 57.529 -4.631 RESID 101 (S): H 8.845 8.845 8.685 0.160 RESID 102 (A): N 122.940 122.940 127.759 -4.819 RESID 102 (A): HA 3.733 3.733 4.291 -0.558 RESID 102 (A): CA 53.093 53.093 54.022 -0.929 RESID 102 (A): H 9.185 9.185 8.799 0.386 RESID 103 (A): N 118.443 118.443 121.556 -3.113 RESID 103 (A): HA 3.861 3.861 4.182 -0.321 RESID 103 (A): CA 52.409 52.409 54.814 -2.405 RESID 103 (A): H 8.132 8.132 7.616 0.516 RESID 104 (E): N 120.268 120.268 117.575 2.693 RESID 104 (E): HA 3.839 3.839 4.391 -0.552 RESID 104 (E): CA 56.563 56.563 57.635 -1.072 RESID 104 (E): H 7.782 7.782 8.493 -0.711 RESID 105 (L): N 121.501 121.501 119.671 1.830 RESID 105 (L): HA 3.962 3.962 4.343 -0.381 RESID 105 (L): CA 55.732 55.732 56.572 -0.840 RESID 105 (L): H 8.231 8.231 7.501 0.730 RESID 106 (R): N 118.625 118.625 120.599 -1.974 RESID 106 (R): HA 3.861 3.861 3.821 0.040 RESID 106 (R): CA 57.345 57.345 59.622 -2.277 RESID 106 (R): H 8.774 8.774 7.599 1.175 RESID 107 (H): N 119.052 119.052 116.477 2.575 RESID 107 (H): HA 3.876 3.876 4.323 -0.447 RESID 107 (H): CA 56.807 56.807 58.929 -2.122 RESID 107 (H): H 7.946 7.946 8.317 -0.371 RESID 108 (V): N 119.160 119.160 119.695 -0.535 RESID 108 (V): HA 3.442 3.442 3.644 -0.202 RESID 108 (V): CA 64.285 64.285 66.460 -2.175 RESID 108 (V): H 7.713 7.713 7.598 0.115 RESID 109 (M): N 115.318 115.318 115.888 -0.570 RESID 109 (M): HA 4.139 4.139 4.260 -0.121 RESID 109 (M): CA 54.461 54.461 58.167 -3.706 RESID 109 (M): H 8.130 8.130 7.769 0.361 RESID 110 (T): N 116.846 116.846 114.709 2.137 RESID 110 (T): HA 3.879 3.879 4.181 -0.302 RESID 110 (T): CA 63.845 63.845 66.240 -2.395 RESID 110 (T): H 8.515 8.515 8.227 0.287 RESID 111 (N): N 123.887 123.887 120.654 3.233 RESID 111 (N): HA 4.202 4.202 4.610 -0.408 RESID 111 (N): CA 53.093 53.093 55.229 -2.136 RESID 111 (N): H 7.877 7.877 8.037 -0.160 RESID 112 (L): N 118.372 118.372 117.219 1.153 RESID 112 (L): HA 4.124 4.124 4.397 -0.273 RESID 112 (L): CA 52.653 52.653 53.917 -1.264 RESID 112 (L): H 7.672 7.672 7.216 0.456 RESID 113 (G): N 106.860 106.860 107.383 -0.523 RESID 113 (G): CA 42.536 42.536 45.133 -2.598 RESID 113 (G): H 7.704 7.704 7.482 0.222 RESID 114 (E): N 120.133 120.133 120.336 -0.203 RESID 114 (E): HA 4.168 4.168 4.536 -0.368 RESID 114 (E): CA 52.067 52.067 55.628 -3.561 RESID 114 (E): H 7.871 7.871 7.548 0.323 RESID 115 (K): N 124.987 124.987 120.226 4.761 RESID 115 (K): HA 4.223 4.223 4.177 0.046 RESID 115 (K): CA 52.848 52.848 56.525 -3.677 RESID 115 (K): H 8.494 8.494 8.591 -0.097 RESID 116 (L): N 124.868 124.868 123.015 1.853 RESID 116 (L): HA 4.244 4.244 4.048 0.196 RESID 116 (L): CA 51.089 51.089 55.531 -4.442 RESID 116 (L): H 7.978 7.978 8.207 -0.229 RESID 117 (T): N 114.337 114.337 113.127 1.210 RESID 117 (T): HA 4.611 4.611 4.199 0.412 RESID 117 (T): CA 57.834 57.834 61.722 -3.889 RESID 117 (T): H 9.129 9.129 8.292 0.837 RESID 118 (D): N 120.881 120.881 122.462 -1.581 RESID 118 (D): HA 4.031 4.031 4.401 -0.370 RESID 118 (D): CA 55.243 55.243 56.618 -1.375 RESID 118 (D): H 8.767 8.767 8.808 -0.041 RESID 119 (E): N 119.298 119.298 116.229 3.069 RESID 119 (E): HA 3.927 3.927 4.382 -0.455 RESID 119 (E): CA 57.149 57.149 58.292 -1.143 RESID 119 (E): H 8.521 8.521 8.639 -0.118 RESID 120 (E): N 120.118 120.118 118.589 1.529 RESID 120 (E): HA 3.847 3.847 4.406 -0.559 RESID 120 (E): CA 56.319 56.319 57.440 -1.121 RESID 120 (E): H 7.577 7.577 7.695 -0.118 RESID 121 (V): N 122.079 122.079 115.521 6.558 RESID 121 (V): HA 3.423 3.423 3.759 -0.336 RESID 121 (V): CA 64.090 64.090 65.341 -1.252 RESID 121 (V): H 7.852 7.852 7.194 0.658 RESID 122 (D): N 120.225 120.225 119.268 0.957 RESID 122 (D): HA 4.170 4.170 4.205 -0.035 RESID 122 (D): CA 54.901 54.901 56.929 -2.028 RESID 122 (D): H 7.882 7.882 8.718 -0.836 RESID 123 (E): N 119.175 119.175 119.141 0.034 RESID 123 (E): HA 3.796 3.796 4.076 -0.280 RESID 123 (E): CA 56.612 56.612 57.831 -1.219 RESID 123 (E): H 7.814 7.814 7.481 0.333 RESID 124 (M): N 119.067 119.067 116.754 2.313 RESID 124 (M): HA 3.818 3.818 4.316 -0.498 RESID 124 (M): CA 56.905 56.905 58.182 -1.277 RESID 124 (M): H 7.431 7.431 8.495 -1.064 RESID 125 (I): N 118.171 118.171 120.988 -2.817 RESID 125 (I): HA 3.380 3.380 3.571 -0.191 RESID 125 (I): CA 60.131 60.131 64.635 -4.504 RESID 125 (I): H 7.710 7.710 7.680 0.030 RESID 126 (R): N 117.910 117.910 117.681 0.229 RESID 126 (R): HA 3.883 3.883 4.379 -0.496 RESID 126 (R): CA 56.673 56.673 58.085 -1.412 RESID 126 (R): H 7.951 7.951 8.038 -0.087 RESID 127 (E): N 117.507 117.507 119.260 -1.753 RESID 127 (E): HA 3.861 3.861 4.174 -0.313 RESID 127 (E): CA 56.319 56.319 58.174 -1.855 RESID 127 (E): H 7.600 7.600 8.148 -0.548 RESID 128 (A): N 116.595 116.595 121.873 -5.278 RESID 128 (A): HA 4.500 4.500 4.585 -0.085 RESID 128 (A): CA 48.205 48.205 51.000 -2.795 RESID 128 (A): H 7.171 7.171 7.600 -0.429 RESID 129 (D): N 118.048 118.048 119.197 -1.149 RESID 129 (D): HA 4.351 4.351 4.504 -0.153 RESID 129 (D): CA 51.822 51.822 53.181 -1.359 RESID 129 (D): H 7.830 7.830 7.981 -0.151 RESID 130 (I): N 128.000 128.000 119.395 8.605 RESID 130 (I): HA 3.797 3.797 4.015 -0.218 RESID 130 (I): CA 60.522 60.522 62.610 -2.088 RESID 130 (I): H 8.140 8.140 8.168 -0.028 RESID 131 (D): N 116.678 116.678 121.449 -4.771 RESID 131 (D): HA 4.343 4.343 4.546 -0.203 RESID 131 (D): CA 51.187 51.187 54.785 -3.598 RESID 131 (D): H 8.188 8.188 7.938 0.250 RESID 132 (G): N 108.469 108.469 106.520 1.949 RESID 132 (G): CA 44.638 44.638 45.921 -1.283 RESID 132 (G): H 7.551 7.551 8.509 -0.958 RESID 133 (D): N 120.377 120.377 120.883 -0.506 RESID 133 (D): HA 4.329 4.329 4.646 -0.317 RESID 133 (D): CA 50.942 50.942 53.416 -2.474 RESID 133 (D): H 8.211 8.211 8.566 -0.355 RESID 134 (G): N 112.182 112.182 107.778 4.404 RESID 134 (G): CA 43.122 43.122 45.526 -2.404 RESID 134 (G): H 9.933 9.933 7.952 1.981 RESID 135 (Q): N 115.288 115.288 116.215 -0.927 RESID 135 (Q): HA 4.844 4.844 4.604 0.240 RESID 135 (Q): CA 50.454 50.454 54.050 -3.596 RESID 135 (Q): H 7.840 7.840 7.522 0.318 RESID 136 (V): N 125.238 125.238 116.110 9.128 RESID 136 (V): HA 5.139 5.139 5.249 -0.110 RESID 136 (V): CA 58.713 58.713 59.890 -1.177 RESID 136 (V): H 8.977 8.977 8.256 0.721 RESID 137 (N): N 129.014 129.014 123.113 5.901 RESID 137 (N): HA 5.156 5.156 5.383 -0.227 RESID 137 (N): CA 48.352 48.352 51.565 -3.213 RESID 137 (N): H 9.391 9.391 9.157 0.234 RESID 138 (Y): N 118.562 118.562 117.240 1.322 RESID 138 (Y): HA 4.277 4.277 4.190 0.087 RESID 138 (Y): CA 59.669 59.669 60.407 -0.739 RESID 138 (Y): H 8.153 8.153 8.478 -0.325 RESID 139 (E): N 118.555 118.555 120.439 -1.884 RESID 139 (E): HA 3.511 3.511 3.942 -0.431 RESID 139 (E): CA 57.540 57.540 58.843 -1.302 RESID 139 (E): H 7.985 7.985 7.954 0.031 RESID 140 (E): N 119.774 119.774 119.752 0.022 RESID 140 (E): HA 3.774 3.774 4.072 -0.298 RESID 140 (E): CA 56.025 56.025 59.537 -3.512 RESID 140 (E): H 8.665 8.665 7.953 0.712 RESID 141 (F): N 124.147 124.147 118.635 5.512 RESID 141 (F): HA 3.627 3.627 4.260 -0.633 RESID 141 (F): CA 59.447 59.447 61.441 -1.994 RESID 141 (F): H 8.520 8.520 7.953 0.567 RESID 142 (V): N 119.144 119.144 117.867 1.277 RESID 142 (V): HA 2.947 2.947 3.762 -0.815 RESID 142 (V): CA 64.432 64.432 64.879 -0.447 RESID 142 (V): H 8.642 8.642 7.549 1.093 RESID 143 (Q): N 120.173 120.173 117.794 2.379 RESID 143 (Q): HA 3.726 3.726 4.168 -0.442 RESID 143 (Q): CA 56.514 56.514 58.574 -2.060 RESID 143 (Q): H 7.795 7.795 7.905 -0.110 RESID 144 (M): N 118.573 118.573 118.255 0.318 RESID 144 (M): HA 3.832 3.832 4.321 -0.489 RESID 144 (M): CA 55.683 55.683 57.539 -1.856 RESID 144 (M): H 7.401 7.401 7.843 -0.442 RESID 145 (M): N 114.177 114.177 116.694 -2.517 RESID 145 (M): HA 3.905 3.905 4.344 -0.439 RESID 145 (M): CA 53.630 53.630 57.892 -4.261 RESID 145 (M): H 7.531 7.531 8.011 -0.480 RESID 146 (T): N 109.158 109.158 112.409 -3.251 RESID 146 (T): HA 4.587 4.587 4.455 0.132 RESID 146 (T): CA 59.251 59.251 63.107 -3.856 RESID 146 (T): H 7.587 7.587 7.695 -0.108 RESID 147 (A): N 126.868 126.868 123.036 3.832 RESID 147 (A): HA 4.095 4.095 4.348 -0.253 RESID 147 (A): CA 50.307 50.307 52.477 -2.170 RESID 147 (A): H 7.381 7.381 7.562 -0.181 N HA C CA CB H RESID 3 (Q): -2.051 -0.346 ----- -2.656 ----- -0.238 RESID 4 (L): -1.725 -0.091 ----- -3.365 ----- -0.269 RESID 5 (T): -4.311 -0.302 ----- -2.176 ----- 0.682 RESID 6 (E): -0.418 -0.159 ----- -2.207 ----- 0.060 RESID 7 (E): 1.671 -0.352 ----- -1.334 ----- 0.041 RESID 8 (Q): 1.322 -0.602 ----- -1.983 ----- -0.197 RESID 9 (I): -0.924 -0.164 ----- -0.631 ----- 0.021 RESID 10 (A): -0.456 -0.196 ----- -2.335 ----- -0.056 RESID 11 (E): 2.255 -0.519 ----- -1.372 ----- -0.474 RESID 12 (F): 0.032 0.174 ----- -3.610 ----- 0.790 RESID 13 (K): 5.267 -0.762 ----- -1.214 ----- 0.462 RESID 14 (E): -0.264 -0.121 ----- -2.777 ----- -0.257 RESID 15 (A): 3.206 -0.283 ----- -0.869 ----- -0.218 RESID 16 (F): -0.141 -0.522 ----- 0.281 ----- 1.035 RESID 17 (S): -2.164 -0.265 ----- -2.542 ----- -0.308 RESID 18 (L): 3.183 -0.570 ----- -1.728 ----- 0.249 RESID 19 (F): 3.455 -0.337 ----- 0.511 ----- 0.261 RESID 20 (D): -5.270 -0.481 ----- -4.268 ----- 0.469 RESID 21 (K): 2.282 -0.396 ----- -1.958 ----- -1.172 RESID 22 (D): -5.803 -0.266 ----- -3.974 ----- -0.409 RESID 23 (G): -0.108 ----- ----- -1.025 ----- -0.682 RESID 24 (D): 0.324 -0.268 ----- -3.778 ----- -0.241 RESID 25 (G): 4.951 ----- ----- -2.978 ----- 2.126 RESID 26 (T): -1.665 -0.621 ----- -4.139 ----- 0.483 RESID 27 (I): 5.528 -0.083 ----- -1.381 ----- 1.310 RESID 28 (T): 2.126 0.079 ----- -4.069 ----- -0.602 RESID 29 (T): -2.874 -0.268 ----- -1.905 ----- 0.299 RESID 30 (K): 2.594 -0.130 ----- -1.602 ----- -0.406 RESID 31 (E): 2.464 -0.248 ----- -2.379 ----- -0.101 RESID 32 (L): -0.096 -0.012 ----- -2.299 ----- 0.991 RESID 33 (G): 0.285 ----- ----- -1.543 ----- 0.139 RESID 34 (T): 1.011 -0.319 ----- -1.129 ----- 0.652 RESID 35 (V): 5.558 ----- ----- ----- ----- -0.502 RESID 36 (M): -2.071 -0.286 ----- -2.453 ----- -0.140 RESID 37 (R): -0.916 0.637 ----- -3.045 ----- 0.120 RESID 38 (S): 5.842 -0.245 ----- -0.477 ----- -0.040 RESID 39 (L): -1.511 0.063 ----- -4.171 ----- -0.348 RESID 40 (G): -0.601 ----- ----- -2.175 ----- -0.339 RESID 41 (Q): -4.009 0.047 ----- -3.717 ----- 0.137 RESID 42 (N): -6.781 0.111 ----- -1.915 ----- 0.151 RESID 44 (T): -1.291 0.096 ----- -4.424 ----- 0.632 RESID 45 (E): -1.117 -0.103 ----- -3.097 ----- -0.126 RESID 46 (A): -0.190 -0.383 ----- -2.031 ----- 0.033 RESID 47 (E): -0.316 -0.408 ----- -2.237 ----- -1.028 RESID 48 (L): 4.727 -0.481 ----- -2.543 ----- 0.448 RESID 49 (Q): -0.630 -0.192 ----- -2.488 ----- 0.354 RESID 50 (D): 0.531 -0.518 ----- -1.449 ----- 0.300 RESID 51 (M): 2.796 -0.533 ----- 0.317 ----- 0.178 RESID 52 (I): 1.436 -0.577 ----- -1.033 ----- -0.006 RESID 53 (N): -1.344 -0.469 ----- -2.372 ----- 0.435 RESID 54 (E): -0.978 -0.204 ----- -2.504 ----- -0.588 RESID 55 (V): -7.480 -0.310 ----- -3.715 ----- -0.328 RESID 56 (D): 0.188 0.181 ----- -4.173 ----- -0.376 RESID 57 (A): 7.495 -0.084 ----- -2.535 ----- -0.211 RESID 58 (D): -3.494 -0.255 ----- -3.617 ----- -0.260 RESID 59 (G): 0.454 ----- ----- -1.920 ----- -1.097 RESID 60 (N): 1.397 -0.233 ----- -3.265 ----- -0.318 RESID 61 (G): 5.812 ----- ----- -2.014 ----- 2.078 RESID 62 (T): -4.415 0.081 ----- -4.347 ----- -0.010 RESID 63 (I): -2.985 0.100 ----- -2.563 ----- 0.847 RESID 64 (D): 1.557 -0.581 ----- -3.805 ----- 0.268 RESID 65 (F): -1.383 -0.916 ----- -2.441 ----- -0.228 RESID 67 (E): 0.104 -0.221 ----- -3.027 ----- -0.348 RESID 68 (F): 6.483 -0.612 ----- -0.802 ----- 1.443 RESID 69 (L): -0.740 -0.059 ----- -2.105 ----- 1.462 RESID 70 (T): 2.826 -0.422 ----- -1.451 ----- 0.031 RESID 71 (M): 3.527 -0.736 ----- -1.141 ----- 0.172 RESID 72 (M): -0.405 -0.698 ----- -3.655 ----- 0.243 RESID 73 (A): 1.232 -0.337 ----- -1.707 ----- 0.474 RESID 74 (R): -1.927 -0.450 ----- -1.984 ----- -0.210 RESID 75 (K): -0.158 -0.424 ----- -3.221 ----- -0.399 RESID 76 (M): -0.113 -0.040 ----- -4.812 ----- 0.025 RESID 77 (K): 5.135 -0.076 ----- -2.890 ----- -0.588 RESID 78 (D): 0.683 -0.115 ----- -3.028 ----- -0.274 RESID 79 (T): 2.479 0.059 ----- -2.759 ----- -0.040 RESID 80 (D): 1.248 -0.648 ----- -4.537 ----- -0.148 RESID 81 (S): -2.359 -0.865 ----- -1.927 ----- -0.431 RESID 82 (E): -0.715 -0.171 ----- -2.883 ----- 0.281 RESID 83 (E): 1.650 -0.228 ----- -2.332 ----- 0.098 RESID 84 (E): -1.382 -0.586 ----- -1.628 ----- 0.037 RESID 85 (I): 1.264 -0.300 ----- -1.700 ----- 0.330 RESID 86 (R): 3.853 -0.200 ----- -1.232 ----- 0.415 RESID 87 (E): -2.409 -0.176 ----- -2.764 ----- 0.496 RESID 88 (A): -0.491 -0.448 ----- -3.043 ----- 0.015 RESID 89 (F): 0.061 -1.478 ----- -0.314 ----- 1.040 RESID 90 (R): -1.790 -0.212 ----- -2.201 ----- -0.167 RESID 91 (V): -0.095 -0.598 ----- -1.288 ----- -0.465 RESID 92 (F): -2.111 -0.340 ----- -1.813 ----- -0.797 RESID 93 (D): -2.340 -0.188 ----- -4.568 ----- 0.269 RESID 94 (K): 1.739 -0.382 ----- -2.352 ----- -0.917 RESID 95 (D): -3.435 -0.217 ----- -3.167 ----- 0.020 RESID 96 (G): 0.961 ----- ----- -1.318 ----- -0.663 RESID 97 (N): 1.433 0.007 ----- -3.130 ----- 0.152 RESID 98 (G): 6.607 ----- ----- -2.883 ----- 2.755 RESID 99 (Y): 1.109 -0.618 ----- -1.476 ----- 0.545 RESID 100 (I): 2.933 0.109 ----- -1.971 ----- 1.668 RESID 101 (S): 0.425 0.206 ----- -4.631 ----- 0.160 RESID 102 (A): -4.819 -0.558 ----- -0.929 ----- 0.386 RESID 103 (A): -3.113 -0.321 ----- -2.405 ----- 0.516 RESID 104 (E): 2.693 -0.552 ----- -1.072 ----- -0.711 RESID 105 (L): 1.830 -0.381 ----- -0.840 ----- 0.730 RESID 106 (R): -1.974 0.040 ----- -2.277 ----- 1.175 RESID 107 (H): 2.575 -0.447 ----- -2.122 ----- -0.371 RESID 108 (V): -0.535 -0.202 ----- -2.175 ----- 0.115 RESID 109 (M): -0.570 -0.121 ----- -3.706 ----- 0.361 RESID 110 (T): 2.137 -0.302 ----- -2.395 ----- 0.287 RESID 111 (N): 3.233 -0.408 ----- -2.136 ----- -0.160 RESID 112 (L): 1.153 -0.273 ----- -1.264 ----- 0.456 RESID 113 (G): -0.523 ----- ----- -2.598 ----- 0.222 RESID 114 (E): -0.203 -0.368 ----- -3.561 ----- 0.323 RESID 115 (K): 4.761 0.046 ----- -3.677 ----- -0.097 RESID 116 (L): 1.853 0.196 ----- -4.442 ----- -0.229 RESID 117 (T): 1.210 0.412 ----- -3.889 ----- 0.837 RESID 118 (D): -1.581 -0.370 ----- -1.375 ----- -0.041 RESID 119 (E): 3.069 -0.455 ----- -1.143 ----- -0.118 RESID 120 (E): 1.529 -0.559 ----- -1.121 ----- -0.118 RESID 121 (V): 6.558 -0.336 ----- -1.252 ----- 0.658 RESID 122 (D): 0.957 -0.035 ----- -2.028 ----- -0.836 RESID 123 (E): 0.034 -0.280 ----- -1.219 ----- 0.333 RESID 124 (M): 2.313 -0.498 ----- -1.277 ----- -1.064 RESID 125 (I): -2.817 -0.191 ----- -4.504 ----- 0.030 RESID 126 (R): 0.229 -0.496 ----- -1.412 ----- -0.087 RESID 127 (E): -1.753 -0.313 ----- -1.855 ----- -0.548 RESID 128 (A): -5.278 -0.085 ----- -2.795 ----- -0.429 RESID 129 (D): -1.149 -0.153 ----- -1.359 ----- -0.151 RESID 130 (I): 8.605 -0.218 ----- -2.088 ----- -0.028 RESID 131 (D): -4.771 -0.203 ----- -3.598 ----- 0.250 RESID 132 (G): 1.949 ----- ----- -1.283 ----- -0.958 RESID 133 (D): -0.506 -0.317 ----- -2.474 ----- -0.355 RESID 134 (G): 4.404 ----- ----- -2.404 ----- 1.981 RESID 135 (Q): -0.927 0.240 ----- -3.596 ----- 0.318 RESID 136 (V): 9.128 -0.110 ----- -1.177 ----- 0.721 RESID 137 (N): 5.901 -0.227 ----- -3.213 ----- 0.234 RESID 138 (Y): 1.322 0.087 ----- -0.739 ----- -0.325 RESID 139 (E): -1.884 -0.431 ----- -1.302 ----- 0.031 RESID 140 (E): 0.022 -0.298 ----- -3.512 ----- 0.712 RESID 141 (F): 5.512 -0.633 ----- -1.994 ----- 0.567 RESID 142 (V): 1.277 -0.815 ----- -0.447 ----- 1.093 RESID 143 (Q): 2.379 -0.442 ----- -2.060 ----- -0.110 RESID 144 (M): 0.318 -0.489 ----- -1.856 ----- -0.442 RESID 145 (M): -2.517 -0.439 ----- -4.261 ----- -0.480 RESID 146 (T): -3.251 0.132 ----- -3.856 ----- -0.108 RESID 147 (A): 3.832 -0.253 ----- -2.170 ----- -0.181 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 144 Average Difference: -0.536 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 154 Average Difference: 0.231 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.605 ppm Count: 143 Average Difference: 2.346 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 144 Average Difference: -0.109 +/- 0.636 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 122.056 -1.707 RESID 2 (D): HA 4.585 4.585 4.754 -0.169 RESID 2 (D): CA 51.960 51.960 54.023 -2.063 RESID 2 (D): H 8.502 8.502 8.350 0.152 RESID 3 (Q): N 119.648 119.648 120.422 -0.774 RESID 3 (Q): HA 4.212 4.212 4.532 -0.320 RESID 3 (Q): CA 52.735 52.735 55.537 -2.802 RESID 3 (Q): H 8.200 8.200 8.414 -0.214 RESID 4 (L): N 123.025 123.025 126.866 -3.841 RESID 4 (L): HA 4.540 4.540 4.855 -0.315 RESID 4 (L): CA 51.658 51.658 54.563 -2.905 RESID 4 (L): H 8.181 8.181 8.572 -0.391 RESID 5 (T): N 112.894 112.894 118.685 -5.791 RESID 5 (T): HA 4.271 4.271 4.584 -0.313 RESID 5 (T): CA 57.687 57.687 60.179 -2.493 RESID 5 (T): H 8.615 8.615 8.464 0.151 RESID 6 (E): N 120.209 120.209 120.599 -0.390 RESID 6 (E): HA 3.797 3.797 3.959 -0.162 RESID 6 (E): CA 57.247 57.247 59.674 -2.427 RESID 6 (E): H 8.882 8.882 8.799 0.083 RESID 7 (E): N 119.415 119.415 117.232 2.183 RESID 7 (E): HA 3.861 3.861 4.192 -0.331 RESID 7 (E): CA 57.198 57.198 58.561 -1.363 RESID 7 (E): H 8.545 8.545 8.592 -0.047 RESID 8 (Q): N 119.809 119.809 118.486 1.323 RESID 8 (Q): HA 3.861 3.861 4.498 -0.637 RESID 8 (Q): CA 55.976 55.976 57.360 -1.384 RESID 8 (Q): H 7.587 7.587 7.725 -0.138 RESID 9 (I): N 119.415 119.415 119.552 -0.137 RESID 9 (I): HA 3.712 3.712 3.963 -0.251 RESID 9 (I): CA 63.796 63.796 64.004 -0.208 RESID 9 (I): H 8.268 8.268 7.947 0.321 RESID 10 (A): N 121.044 121.044 122.228 -1.184 RESID 10 (A): HA 3.925 3.925 4.093 -0.168 RESID 10 (A): CA 52.702 52.702 55.365 -2.663 RESID 10 (A): H 7.840 7.840 7.814 0.026 RESID 11 (E): N 119.113 119.113 116.733 2.380 RESID 11 (E): HA 3.949 3.949 4.475 -0.526 RESID 11 (E): CA 56.563 56.563 58.068 -1.504 RESID 11 (E): H 7.635 7.635 8.328 -0.693 RESID 12 (F): N 119.662 119.662 119.766 -0.104 RESID 12 (F): HA 4.777 4.777 4.635 0.142 RESID 12 (F): CA 56.954 56.954 60.536 -3.582 RESID 12 (F): H 8.446 8.446 7.692 0.754 RESID 13 (K): N 123.557 123.557 118.776 4.781 RESID 13 (K): HA 3.903 3.903 4.761 -0.858 RESID 13 (K): CA 57.296 57.296 58.900 -1.604 RESID 13 (K): H 9.107 9.107 8.648 0.459 RESID 14 (E): N 119.239 119.239 119.441 -0.202 RESID 14 (E): HA 3.949 3.949 4.152 -0.203 RESID 14 (E): CA 56.465 56.465 59.252 -2.787 RESID 14 (E): H 7.652 7.652 8.147 -0.495 RESID 15 (A): N 122.048 122.048 119.696 2.352 RESID 15 (A): HA 3.993 3.993 4.405 -0.412 RESID 15 (A): CA 52.751 52.751 54.133 -1.382 RESID 15 (A): H 7.781 7.781 8.295 -0.514 RESID 16 (F): N 118.962 118.962 119.522 -0.560 RESID 16 (F): HA 3.095 3.095 4.497 -1.402 RESID 16 (F): CA 59.544 59.544 60.100 -0.556 RESID 16 (F): H 8.767 8.767 7.665 1.102 RESID 17 (S): N 111.534 111.534 114.680 -3.146 RESID 17 (S): HA 3.883 3.883 4.284 -0.401 RESID 17 (S): CA 58.567 58.567 61.573 -3.006 RESID 17 (S): H 7.828 7.828 8.507 -0.679 RESID 18 (L): N 121.260 121.260 118.530 2.730 RESID 18 (L): HA 3.861 3.861 4.046 -0.185 RESID 18 (L): CA 54.608 54.608 56.089 -1.481 RESID 18 (L): H 7.240 7.240 7.221 0.019 RESID 19 (F): N 114.235 114.235 112.763 1.472 RESID 19 (F): HA 3.963 3.963 4.139 -0.176 RESID 19 (F): CA 57.247 57.247 59.265 -2.018 RESID 19 (F): H 7.070 7.070 7.223 -0.153 RESID 20 (D): N 115.761 115.761 117.858 -2.097 RESID 20 (D): HA 4.343 4.343 4.902 -0.559 RESID 20 (D): CA 49.476 49.476 53.021 -3.545 RESID 20 (D): H 7.667 7.667 7.409 0.258 RESID 21 (K): N 124.906 124.906 123.719 1.187 RESID 21 (K): HA 3.786 3.786 4.208 -0.422 RESID 21 (K): CA 56.025 56.025 58.204 -2.179 RESID 21 (K): H 7.548 7.548 8.767 -1.219 RESID 22 (D): N 113.609 113.609 117.801 -4.192 RESID 22 (D): HA 4.431 4.431 4.731 -0.300 RESID 22 (D): CA 49.965 49.965 53.397 -3.432 RESID 22 (D): H 7.952 7.952 7.818 0.134 RESID 23 (G): N 109.369 109.369 109.777 -0.408 RESID 23 (G): CA 44.442 44.442 45.762 -1.320 RESID 23 (G): H 7.602 7.602 8.204 -0.602 RESID 24 (D): N 120.643 120.643 118.908 1.735 RESID 24 (D): HA 4.329 4.329 4.614 -0.285 RESID 24 (D): CA 51.040 51.040 53.804 -2.764 RESID 24 (D): H 8.266 8.266 8.089 0.177 RESID 25 (G): N 113.205 113.205 107.321 5.884 RESID 25 (G): CA 42.683 42.683 45.038 -2.355 RESID 25 (G): H 10.543 10.543 8.446 2.097 RESID 26 (T): N 112.852 112.852 117.059 -4.207 RESID 26 (T): HA 5.140 5.140 5.590 -0.450 RESID 26 (T): CA 56.954 56.954 61.563 -4.609 RESID 26 (T): H 8.020 8.020 7.702 0.318 RESID 27 (I): N 127.005 127.005 119.556 7.449 RESID 27 (I): HA 4.670 4.670 4.655 0.015 RESID 27 (I): CA 57.931 57.931 59.109 -1.179 RESID 27 (I): H 9.689 9.689 8.188 1.501 RESID 28 (T): N 116.439 116.439 114.107 2.332 RESID 28 (T): HA 4.713 4.713 4.500 0.213 RESID 28 (T): CA 56.612 56.612 61.129 -4.517 RESID 28 (T): H 8.275 8.275 8.767 -0.492 RESID 29 (T): N 113.258 113.258 116.842 -3.584 RESID 29 (T): HA 3.612 3.612 4.052 -0.440 RESID 29 (T): CA 63.845 63.845 65.095 -1.250 RESID 29 (T): H 9.057 9.057 8.668 0.389 RESID 30 (K): N 121.230 121.230 118.537 2.693 RESID 30 (K): HA 4.003 4.003 4.155 -0.152 RESID 30 (K): CA 56.465 56.465 58.122 -1.657 RESID 30 (K): H 7.578 7.578 8.185 -0.607 RESID 31 (E): N 122.002 122.002 119.847 2.155 RESID 31 (E): HA 3.840 3.840 4.127 -0.287 RESID 31 (E): CA 57.149 57.149 58.769 -1.620 RESID 31 (E): H 7.712 7.712 7.535 0.177 RESID 32 (L): N 119.182 119.182 119.826 -0.644 RESID 32 (L): HA 3.925 3.925 4.305 -0.380 RESID 32 (L): CA 55.529 55.529 58.270 -2.741 RESID 32 (L): H 8.520 8.520 7.587 0.933 RESID 33 (G): N 103.688 103.688 103.818 -0.130 RESID 33 (G): CA 45.664 45.664 47.196 -1.532 RESID 33 (G): H 8.384 8.384 8.719 -0.335 RESID 34 (T): N 117.399 117.399 118.087 -0.688 RESID 34 (T): HA 3.816 3.816 4.087 -0.271 RESID 34 (T): CA 64.285 64.285 65.285 -1.000 RESID 34 (T): H 7.928 7.928 7.262 0.666 RESID 35 (V): N 120.256 120.256 119.904 0.352 RESID 35 (V): H 7.091 7.091 7.593 -0.502 RESID 36 (M): N 117.757 117.757 119.819 -2.062 RESID 36 (M): HA 3.861 3.861 4.245 -0.384 RESID 36 (M): CA 57.101 57.101 57.812 -0.711 RESID 36 (M): H 8.321 8.321 8.748 -0.427 RESID 37 (R): N 117.647 117.647 117.513 0.134 RESID 37 (R): HA 4.654 4.654 4.014 0.640 RESID 37 (R): CA 56.172 56.172 59.261 -3.089 RESID 37 (R): H 8.236 8.236 8.012 0.224 RESID 38 (S): N 118.974 118.974 114.547 4.427 RESID 38 (S): HA 4.074 4.074 4.388 -0.314 RESID 38 (S): CA 59.251 59.251 60.609 -1.358 RESID 38 (S): H 7.874 7.874 7.690 0.184 RESID 39 (L): N 118.804 118.804 117.307 1.497 RESID 39 (L): HA 4.074 4.074 4.104 -0.030 RESID 39 (L): CA 51.333 51.333 56.612 -5.279 RESID 39 (L): H 7.258 7.258 8.058 -0.800 RESID 40 (G): N 104.887 104.887 105.693 -0.806 RESID 40 (G): CA 42.878 42.878 44.819 -1.941 RESID 40 (G): H 7.462 7.462 7.682 -0.220 RESID 41 (Q): N 118.032 118.032 121.655 -3.623 RESID 41 (Q): HA 4.390 4.390 4.451 -0.061 RESID 41 (Q): CA 51.187 51.187 54.785 -3.598 RESID 41 (Q): H 7.860 7.860 7.890 -0.030 RESID 42 (N): N 115.627 115.627 122.657 -7.030 RESID 42 (N): HA 5.054 5.054 4.979 0.075 RESID 42 (N): CA 48.694 48.694 50.350 -1.656 RESID 42 (N): H 8.566 8.566 8.460 0.106 RESID 44 (T): N 113.553 113.553 113.971 -0.418 RESID 44 (T): HA 4.321 4.321 4.267 0.054 RESID 44 (T): CA 57.638 57.638 61.855 -4.217 RESID 44 (T): H 8.907 8.907 8.162 0.745 RESID 45 (E): N 120.447 120.447 121.987 -1.540 RESID 45 (E): HA 3.817 3.817 3.929 -0.112 RESID 45 (E): CA 57.101 57.101 60.258 -3.157 RESID 45 (E): H 8.654 8.654 8.797 -0.143 RESID 46 (A): N 120.615 120.615 121.301 -0.686 RESID 46 (A): HA 3.925 3.925 4.314 -0.389 RESID 46 (A): CA 52.311 52.311 54.294 -1.984 RESID 46 (A): H 8.137 8.137 8.098 0.039 RESID 47 (E): N 118.078 118.078 117.883 0.195 RESID 47 (E): HA 3.876 3.876 4.116 -0.240 RESID 47 (E): CA 56.270 56.270 58.849 -2.579 RESID 47 (E): H 7.589 7.589 8.558 -0.969 RESID 48 (L): N 120.241 120.241 113.990 6.251 RESID 48 (L): HA 3.927 3.927 4.545 -0.618 RESID 48 (L): CA 55.048 55.048 56.908 -1.860 RESID 48 (L): H 7.868 7.868 7.388 0.480 RESID 49 (Q): N 117.939 117.939 119.368 -1.429 RESID 49 (Q): HA 3.901 3.901 4.101 -0.200 RESID 49 (Q): CA 55.732 55.732 57.843 -2.111 RESID 49 (Q): H 8.031 8.031 7.826 0.205 RESID 50 (D): N 119.284 119.284 118.880 0.404 RESID 50 (D): HA 4.179 4.179 4.684 -0.505 RESID 50 (D): CA 54.706 54.706 56.316 -1.610 RESID 50 (D): H 8.010 8.010 7.712 0.298 RESID 51 (M): N 119.253 119.253 117.353 1.900 RESID 51 (M): HA 3.923 3.923 4.268 -0.345 RESID 51 (M): CA 56.563 56.563 58.715 -2.152 RESID 51 (M): H 7.609 7.609 7.326 0.283 RESID 52 (I): N 117.584 117.584 118.568 -0.984 RESID 52 (I): HA 3.328 3.328 3.849 -0.521 RESID 52 (I): CA 61.890 61.890 63.709 -1.819 RESID 52 (I): H 7.514 7.514 7.665 -0.151 RESID 53 (N): N 117.126 117.126 118.961 -1.835 RESID 53 (N): HA 4.222 4.222 4.499 -0.277 RESID 53 (N): CA 53.093 53.093 55.765 -2.672 RESID 53 (N): H 8.418 8.418 8.175 0.243 RESID 54 (E): N 116.395 116.395 116.655 -0.260 RESID 54 (E): HA 3.861 3.861 4.102 -0.241 RESID 54 (E): CA 56.123 56.123 58.375 -2.252 RESID 54 (E): H 7.460 7.460 7.913 -0.453 RESID 55 (V): N 108.622 108.622 115.868 -7.246 RESID 55 (V): HA 3.905 3.905 4.235 -0.330 RESID 55 (V): CA 58.176 58.176 62.073 -3.897 RESID 55 (V): H 7.044 7.044 7.499 -0.455 RESID 56 (D): N 121.492 121.492 121.825 -0.333 RESID 56 (D): HA 4.463 4.463 4.244 0.219 RESID 56 (D): CA 50.991 50.991 55.201 -4.210 RESID 56 (D): H 7.560 7.560 7.979 -0.419 RESID 57 (A): N 131.811 131.811 124.234 7.577 RESID 57 (A): HA 4.053 4.053 4.057 -0.004 RESID 57 (A): CA 51.480 51.480 53.736 -2.256 RESID 57 (A): H 8.359 8.359 8.586 -0.227 RESID 58 (D): N 113.609 113.609 117.388 -3.779 RESID 58 (D): HA 4.453 4.453 4.684 -0.231 RESID 58 (D): CA 49.916 49.916 54.168 -4.252 RESID 58 (D): H 7.978 7.978 8.369 -0.391 RESID 59 (G): N 108.143 108.143 108.124 0.019 RESID 59 (G): CA 44.491 44.491 46.002 -1.511 RESID 59 (G): H 7.424 7.424 8.650 -1.226 RESID 60 (N): N 118.109 118.109 117.007 1.102 RESID 60 (N): HA 4.492 4.492 4.798 -0.306 RESID 60 (N): CA 49.769 49.769 52.859 -3.090 RESID 60 (N): H 7.916 7.916 8.500 -0.584 RESID 61 (G): N 113.247 113.247 106.984 6.263 RESID 61 (G): CA 42.878 42.878 44.901 -2.023 RESID 61 (G): H 10.485 10.485 8.318 2.167 RESID 62 (T): N 108.699 108.699 113.529 -4.830 RESID 62 (T): HA 4.606 4.606 4.762 -0.156 RESID 62 (T): CA 56.661 56.661 60.634 -3.973 RESID 62 (T): H 7.511 7.511 7.440 0.071 RESID 63 (I): N 122.717 122.717 124.077 -1.360 RESID 63 (I): HA 4.606 4.606 4.596 0.010 RESID 63 (I): CA 57.101 57.101 59.342 -2.241 RESID 63 (I): H 8.732 8.732 7.696 1.036 RESID 64 (D): N 127.818 127.818 126.433 1.385 RESID 64 (D): HA 5.075 5.075 5.447 -0.372 RESID 64 (D): CA 49.378 49.378 54.226 -4.848 RESID 64 (D): H 8.707 8.707 8.375 0.332 RESID 65 (F): N 118.653 118.653 119.977 -1.324 RESID 65 (F): HA 3.861 3.861 4.815 -0.954 RESID 65 (F): CA 60.717 60.717 63.259 -2.542 RESID 65 (F): H 8.847 8.847 8.897 -0.050 RESID 67 (E): N 117.690 117.690 116.407 1.283 RESID 67 (E): HA 3.861 3.861 4.360 -0.499 RESID 67 (E): CA 56.337 56.337 58.526 -2.189 RESID 67 (E): H 7.948 7.948 8.577 -0.629 RESID 68 (F): N 123.348 123.348 118.213 5.135 RESID 68 (F): HA 3.840 3.840 4.491 -0.651 RESID 68 (F): CA 58.727 58.727 59.397 -0.670 RESID 68 (F): H 8.760 8.760 7.578 1.182 RESID 69 (L): N 118.822 118.822 118.668 0.154 RESID 69 (L): HA 3.801 3.801 3.751 0.050 RESID 69 (L): CA 55.158 55.158 56.221 -1.063 RESID 69 (L): H 8.400 8.400 7.111 1.289 RESID 70 (T): N 116.379 116.379 113.602 2.777 RESID 70 (T): HA 3.641 3.641 3.936 -0.295 RESID 70 (T): CA 63.843 63.843 65.392 -1.549 RESID 70 (T): H 7.540 7.540 7.637 -0.097 RESID 71 (M): N 121.678 121.678 118.690 2.988 RESID 71 (M): HA 3.752 3.752 4.336 -0.584 RESID 71 (M): CA 56.303 56.303 56.159 0.144 RESID 71 (M): H 7.721 7.721 8.018 -0.297 RESID 72 (M): N 116.476 116.476 117.063 -0.587 RESID 72 (M): HA 3.774 3.774 4.475 -0.701 RESID 72 (M): CA 53.307 53.307 57.396 -4.089 RESID 72 (M): H 7.969 7.969 7.490 0.479 RESID 73 (A): N 121.540 121.540 121.507 0.033 RESID 73 (A): HA 3.880 3.880 4.285 -0.405 RESID 73 (A): CA 52.095 52.095 53.983 -1.888 RESID 73 (A): H 8.059 8.059 7.887 0.172 RESID 74 (R): N 115.761 115.761 116.366 -0.605 RESID 74 (R): HA 3.883 3.883 4.344 -0.461 RESID 74 (R): CA 55.731 55.731 56.572 -0.841 RESID 74 (R): H 7.353 7.353 7.518 -0.165 RESID 75 (K): N 117.213 117.213 118.683 -1.470 RESID 75 (K): HA 3.905 3.905 4.317 -0.412 RESID 75 (K): CA 53.947 53.947 56.969 -3.022 RESID 75 (K): H 7.621 7.621 7.349 0.272 RESID 76 (M): N 117.986 117.986 117.698 0.288 RESID 76 (M): HA 4.212 4.212 4.335 -0.123 RESID 76 (M): CA 53.947 53.947 58.320 -4.373 RESID 76 (M): H 7.779 7.779 7.708 0.071 RESID 77 (K): N 119.979 119.979 116.503 3.476 RESID 77 (K): HA 4.212 4.212 4.326 -0.114 RESID 77 (K): CA 54.283 54.283 57.294 -3.011 RESID 77 (K): H 7.646 7.646 8.243 -0.597 RESID 78 (D): N 119.333 119.333 119.660 -0.327 RESID 78 (D): HA 4.562 4.562 4.714 -0.152 RESID 78 (D): CA 52.061 52.061 55.055 -2.994 RESID 78 (D): H 8.007 8.007 8.519 -0.512 RESID 79 (T): N 112.721 112.721 110.234 2.487 RESID 79 (T): HA 4.625 4.625 4.528 0.097 RESID 79 (T): CA 59.030 59.030 62.315 -3.285 RESID 79 (T): H 7.590 7.590 7.668 -0.078 RESID 80 (D): N 122.829 122.829 122.496 0.333 RESID 80 (D): HA 4.180 4.180 4.773 -0.593 RESID 80 (D): CA 50.850 50.850 55.092 -4.242 RESID 80 (D): H 8.349 8.349 8.376 -0.027 RESID 81 (S): N 117.571 117.571 119.880 -2.309 RESID 81 (S): HA 3.861 3.861 4.662 -0.801 RESID 81 (S): CA 57.717 57.717 59.694 -1.976 RESID 81 (S): H 8.235 8.235 8.712 -0.477 RESID 82 (E): N 121.904 121.904 123.406 -1.502 RESID 82 (E): HA 3.883 3.883 3.949 -0.066 RESID 82 (E): CA 56.707 56.707 59.819 -3.112 RESID 82 (E): H 8.372 8.372 7.941 0.431 RESID 83 (E): N 119.340 119.340 117.713 1.627 RESID 83 (E): HA 3.883 3.883 4.096 -0.213 RESID 83 (E): CA 56.606 56.606 59.073 -2.467 RESID 83 (E): H 8.036 8.036 7.968 0.068 RESID 84 (E): N 118.279 118.279 119.958 -1.679 RESID 84 (E): HA 3.871 3.871 4.459 -0.588 RESID 84 (E): CA 56.606 56.606 58.323 -1.717 RESID 84 (E): H 8.153 8.153 8.139 0.014 RESID 85 (I): N 120.905 120.905 119.739 1.166 RESID 85 (I): HA 3.584 3.584 3.912 -0.328 RESID 85 (I): CA 63.439 63.439 64.766 -1.327 RESID 85 (I): H 7.910 7.910 7.964 -0.054 RESID 86 (R): N 121.722 121.722 118.029 3.693 RESID 86 (R): HA 3.927 3.927 4.073 -0.146 RESID 86 (R): CA 57.515 57.515 58.158 -0.643 RESID 86 (R): H 8.227 8.227 7.895 0.332 RESID 87 (E): N 118.369 118.369 119.570 -1.201 RESID 87 (E): HA 3.861 3.861 4.126 -0.265 RESID 87 (E): CA 56.606 56.606 59.103 -2.497 RESID 87 (E): H 8.156 8.156 7.965 0.191 RESID 88 (A): N 120.389 120.389 121.629 -1.240 RESID 88 (A): HA 3.949 3.949 4.236 -0.287 RESID 88 (A): CA 52.263 52.263 54.805 -2.542 RESID 88 (A): H 7.884 7.884 7.760 0.124 RESID 89 (F): N 118.191 118.191 118.624 -0.433 RESID 89 (F): HA 3.115 3.115 4.099 -0.984 RESID 89 (F): CA 59.703 59.703 60.362 -0.659 RESID 89 (F): H 8.446 8.446 7.532 0.914 RESID 90 (R): N 116.070 116.070 118.378 -2.308 RESID 90 (R): HA 3.905 3.905 4.058 -0.153 RESID 90 (R): CA 56.168 56.168 58.408 -2.240 RESID 90 (R): H 7.762 7.762 7.829 -0.067 RESID 91 (V): N 118.202 118.202 118.405 -0.203 RESID 91 (V): HA 3.243 3.243 3.856 -0.613 RESID 91 (V): CA 63.357 63.357 65.128 -1.771 RESID 91 (V): H 7.229 7.229 7.813 -0.584 RESID 92 (F): N 113.143 113.143 117.935 -4.792 RESID 92 (F): HA 3.967 3.967 4.302 -0.335 RESID 92 (F): CA 58.029 58.029 61.140 -3.111 RESID 92 (F): H 6.690 6.690 8.255 -1.565 RESID 93 (D): N 116.549 116.549 118.857 -2.308 RESID 93 (D): HA 4.436 4.436 4.611 -0.175 RESID 93 (D): CA 49.525 49.525 55.123 -5.598 RESID 93 (D): H 7.860 7.860 7.764 0.096 RESID 94 (K): N 125.339 125.339 123.715 1.624 RESID 94 (K): HA 3.776 3.776 4.159 -0.383 RESID 94 (K): CA 55.976 55.976 58.236 -2.260 RESID 94 (K): H 7.595 7.595 8.468 -0.873 RESID 95 (D): N 114.015 114.015 118.211 -4.196 RESID 95 (D): HA 4.415 4.415 4.618 -0.203 RESID 95 (D): CA 50.307 50.307 54.141 -3.834 RESID 95 (D): H 8.091 8.091 8.023 0.068 RESID 96 (G): N 109.044 109.044 106.722 2.322 RESID 96 (G): CA 44.344 44.344 45.446 -1.102 RESID 96 (G): H 7.659 7.659 8.497 -0.838 RESID 97 (N): N 119.575 119.575 118.195 1.380 RESID 97 (N): HA 4.500 4.500 4.688 -0.188 RESID 97 (N): CA 49.916 49.916 53.055 -3.139 RESID 97 (N): H 8.243 8.243 8.172 0.071 RESID 98 (G): N 112.392 112.392 106.074 6.318 RESID 98 (G): CA 42.292 42.292 45.435 -3.143 RESID 98 (G): H 10.445 10.445 7.877 2.568 RESID 99 (Y): N 116.256 116.256 117.705 -1.449 RESID 99 (Y): HA 4.841 4.841 5.743 -0.902 RESID 99 (Y): CA 53.582 53.582 54.469 -0.887 RESID 99 (Y): H 7.568 7.568 7.108 0.460 RESID 100 (I): N 127.103 127.103 123.831 3.272 RESID 100 (I): HA 4.457 4.457 4.433 0.024 RESID 100 (I): CA 58.616 58.616 60.585 -1.969 RESID 100 (I): H 9.957 9.957 8.608 1.349 RESID 101 (S): N 123.768 123.768 123.464 0.304 RESID 101 (S): HA 4.711 4.711 4.467 0.244 RESID 101 (S): CA 52.897 52.897 58.031 -5.134 RESID 101 (S): H 8.845 8.845 8.388 0.457 RESID 102 (A): N 122.940 122.940 127.567 -4.627 RESID 102 (A): HA 3.733 3.733 4.233 -0.500 RESID 102 (A): CA 53.093 53.093 53.956 -0.864 RESID 102 (A): H 9.185 9.185 9.178 0.007 RESID 103 (A): N 118.443 118.443 121.538 -3.095 RESID 103 (A): HA 3.861 3.861 4.301 -0.440 RESID 103 (A): CA 52.409 52.409 54.889 -2.480 RESID 103 (A): H 8.132 8.132 7.439 0.693 RESID 104 (E): N 120.268 120.268 115.813 4.455 RESID 104 (E): HA 3.839 3.839 4.213 -0.374 RESID 104 (E): CA 56.563 56.563 58.267 -1.704 RESID 104 (E): H 7.782 7.782 8.055 -0.273 RESID 105 (L): N 121.501 121.501 120.121 1.380 RESID 105 (L): HA 3.962 3.962 4.088 -0.126 RESID 105 (L): CA 55.732 55.732 57.510 -1.778 RESID 105 (L): H 8.231 8.231 7.381 0.850 RESID 106 (R): N 118.625 118.625 116.661 1.964 RESID 106 (R): HA 3.861 3.861 4.254 -0.393 RESID 106 (R): CA 57.345 57.345 57.093 0.252 RESID 106 (R): H 8.774 8.774 7.764 1.010 RESID 107 (H): N 119.052 119.052 119.444 -0.392 RESID 107 (H): HA 3.876 3.876 4.346 -0.470 RESID 107 (H): CA 56.807 56.807 59.600 -2.793 RESID 107 (H): H 7.946 7.946 8.006 -0.060 RESID 108 (V): N 119.160 119.160 120.067 -0.907 RESID 108 (V): HA 3.442 3.442 3.737 -0.295 RESID 108 (V): CA 64.285 64.285 66.586 -2.301 RESID 108 (V): H 7.713 7.713 7.530 0.183 RESID 109 (M): N 115.318 115.318 117.188 -1.870 RESID 109 (M): HA 4.139 4.139 4.303 -0.164 RESID 109 (M): CA 54.461 54.461 57.714 -3.253 RESID 109 (M): H 8.130 8.130 7.868 0.262 RESID 110 (T): N 116.846 116.846 114.732 2.114 RESID 110 (T): HA 3.879 3.879 4.198 -0.319 RESID 110 (T): CA 63.845 63.845 64.599 -0.754 RESID 110 (T): H 8.515 8.515 7.554 0.961 RESID 111 (N): N 123.887 123.887 118.018 5.869 RESID 111 (N): HA 4.202 4.202 4.613 -0.411 RESID 111 (N): CA 53.093 53.093 55.494 -2.401 RESID 111 (N): H 7.877 7.877 8.149 -0.272 RESID 112 (L): N 118.372 118.372 116.853 1.519 RESID 112 (L): HA 4.124 4.124 4.419 -0.295 RESID 112 (L): CA 52.653 52.653 54.876 -2.223 RESID 112 (L): H 7.672 7.672 7.388 0.284 RESID 113 (G): N 106.860 106.860 105.219 1.641 RESID 113 (G): CA 42.536 42.536 44.212 -1.676 RESID 113 (G): H 7.704 7.704 7.407 0.297 RESID 114 (E): N 120.133 120.133 120.523 -0.390 RESID 114 (E): HA 4.168 4.168 4.443 -0.275 RESID 114 (E): CA 52.067 52.067 56.112 -4.045 RESID 114 (E): H 7.871 7.871 7.955 -0.084 RESID 115 (K): N 124.987 124.987 121.291 3.696 RESID 115 (K): HA 4.223 4.223 4.345 -0.122 RESID 115 (K): CA 52.848 52.848 56.442 -3.594 RESID 115 (K): H 8.494 8.494 8.375 0.119 RESID 116 (L): N 124.868 124.868 120.475 4.393 RESID 116 (L): HA 4.244 4.244 4.585 -0.341 RESID 116 (L): CA 51.089 51.089 53.653 -2.564 RESID 116 (L): H 7.978 7.978 7.422 0.556 RESID 117 (T): N 114.337 114.337 112.523 1.814 RESID 117 (T): HA 4.611 4.611 4.650 -0.039 RESID 117 (T): CA 57.834 57.834 60.016 -2.182 RESID 117 (T): H 9.129 9.129 8.272 0.857 RESID 118 (D): N 120.881 120.881 121.696 -0.815 RESID 118 (D): HA 4.031 4.031 4.080 -0.049 RESID 118 (D): CA 55.243 55.243 57.506 -2.263 RESID 118 (D): H 8.767 8.767 8.595 0.172 RESID 119 (E): N 119.298 119.298 117.681 1.617 RESID 119 (E): HA 3.927 3.927 4.151 -0.224 RESID 119 (E): CA 57.149 57.149 58.276 -1.127 RESID 119 (E): H 8.521 8.521 8.301 0.220 RESID 120 (E): N 120.118 120.118 120.311 -0.193 RESID 120 (E): HA 3.847 3.847 4.136 -0.289 RESID 120 (E): CA 56.319 56.319 58.566 -2.247 RESID 120 (E): H 7.577 7.577 7.645 -0.068 RESID 121 (V): N 122.079 122.079 117.390 4.689 RESID 121 (V): HA 3.423 3.423 3.964 -0.541 RESID 121 (V): CA 64.090 64.090 63.903 0.187 RESID 121 (V): H 7.852 7.852 7.490 0.362 RESID 122 (D): N 120.225 120.225 120.457 -0.232 RESID 122 (D): HA 4.170 4.170 4.262 -0.092 RESID 122 (D): CA 54.901 54.901 57.212 -2.311 RESID 122 (D): H 7.882 7.882 8.101 -0.219 RESID 123 (E): N 119.175 119.175 118.814 0.361 RESID 123 (E): HA 3.796 3.796 4.100 -0.304 RESID 123 (E): CA 56.612 56.612 58.114 -1.502 RESID 123 (E): H 7.814 7.814 7.858 -0.044 RESID 124 (M): N 119.067 119.067 116.253 2.814 RESID 124 (M): HA 3.818 3.818 4.412 -0.594 RESID 124 (M): CA 56.905 56.905 56.804 0.100 RESID 124 (M): H 7.431 7.431 8.195 -0.764 RESID 125 (I): N 118.171 118.171 118.479 -0.308 RESID 125 (I): HA 3.380 3.380 3.499 -0.119 RESID 125 (I): CA 60.131 60.131 65.196 -5.065 RESID 125 (I): H 7.710 7.710 7.914 -0.204 RESID 126 (R): N 117.910 117.910 118.767 -0.857 RESID 126 (R): HA 3.883 3.883 3.925 -0.042 RESID 126 (R): CA 56.673 56.673 58.704 -2.031 RESID 126 (R): H 7.951 7.951 8.413 -0.462 RESID 127 (E): N 117.507 117.507 116.325 1.182 RESID 127 (E): HA 3.861 3.861 4.260 -0.399 RESID 127 (E): CA 56.319 56.319 58.564 -2.245 RESID 127 (E): H 7.600 7.600 8.030 -0.430 RESID 128 (A): N 116.595 116.595 121.164 -4.569 RESID 128 (A): HA 4.500 4.500 4.457 0.043 RESID 128 (A): CA 48.205 48.205 51.493 -3.288 RESID 128 (A): H 7.171 7.171 7.844 -0.673 RESID 129 (D): N 118.048 118.048 120.787 -2.739 RESID 129 (D): HA 4.351 4.351 4.537 -0.186 RESID 129 (D): CA 51.822 51.822 55.025 -3.203 RESID 129 (D): H 7.830 7.830 8.191 -0.361 RESID 130 (I): N 128.000 128.000 122.734 5.266 RESID 130 (I): HA 3.797 3.797 4.107 -0.310 RESID 130 (I): CA 60.522 60.522 62.382 -1.860 RESID 130 (I): H 8.140 8.140 8.060 0.080 RESID 131 (D): N 116.678 116.678 119.709 -3.031 RESID 131 (D): HA 4.343 4.343 4.584 -0.241 RESID 131 (D): CA 51.187 51.187 54.364 -3.177 RESID 131 (D): H 8.188 8.188 7.798 0.390 RESID 132 (G): N 108.469 108.469 108.741 -0.272 RESID 132 (G): CA 44.638 44.638 46.088 -1.450 RESID 132 (G): H 7.551 7.551 7.882 -0.331 RESID 133 (D): N 120.377 120.377 119.454 0.923 RESID 133 (D): HA 4.329 4.329 4.651 -0.322 RESID 133 (D): CA 50.942 50.942 53.525 -2.583 RESID 133 (D): H 8.211 8.211 7.925 0.286 RESID 134 (G): N 112.182 112.182 106.752 5.430 RESID 134 (G): CA 43.122 43.122 45.627 -2.505 RESID 134 (G): H 9.933 9.933 8.581 1.352 RESID 135 (Q): N 115.288 115.288 116.765 -1.477 RESID 135 (Q): HA 4.844 4.844 4.789 0.055 RESID 135 (Q): CA 50.454 50.454 53.408 -2.954 RESID 135 (Q): H 7.840 7.840 7.591 0.249 RESID 136 (V): N 125.238 125.238 115.714 9.524 RESID 136 (V): HA 5.139 5.139 4.692 0.447 RESID 136 (V): CA 58.713 58.713 60.223 -1.510 RESID 136 (V): H 8.977 8.977 7.924 1.053 RESID 137 (N): N 129.014 129.014 125.566 3.448 RESID 137 (N): HA 5.156 5.156 5.644 -0.488 RESID 137 (N): CA 48.352 48.352 52.780 -4.428 RESID 137 (N): H 9.391 9.391 9.387 0.004 RESID 138 (Y): N 118.562 118.562 116.065 2.497 RESID 138 (Y): HA 4.277 4.277 4.581 -0.304 RESID 138 (Y): CA 59.669 59.669 60.001 -0.332 RESID 138 (Y): H 8.153 8.153 8.325 -0.172 RESID 139 (E): N 118.555 118.555 120.817 -2.262 RESID 139 (E): HA 3.511 3.511 4.085 -0.574 RESID 139 (E): CA 57.540 57.540 58.263 -0.723 RESID 139 (E): H 7.985 7.985 8.096 -0.111 RESID 140 (E): N 119.774 119.774 119.777 -0.003 RESID 140 (E): HA 3.774 3.774 4.053 -0.279 RESID 140 (E): CA 56.025 56.025 59.410 -3.385 RESID 140 (E): H 8.665 8.665 8.420 0.245 RESID 141 (F): N 124.147 124.147 119.041 5.106 RESID 141 (F): HA 3.627 3.627 4.092 -0.465 RESID 141 (F): CA 59.447 59.447 61.992 -2.545 RESID 141 (F): H 8.520 8.520 7.794 0.726 RESID 142 (V): N 119.144 119.144 118.244 0.900 RESID 142 (V): HA 2.947 2.947 3.686 -0.739 RESID 142 (V): CA 64.432 64.432 65.334 -0.902 RESID 142 (V): H 8.642 8.642 8.219 0.423 RESID 143 (Q): N 120.173 120.173 116.849 3.324 RESID 143 (Q): HA 3.726 3.726 4.145 -0.419 RESID 143 (Q): CA 56.514 56.514 57.800 -1.286 RESID 143 (Q): H 7.795 7.795 7.590 0.205 RESID 144 (M): N 118.573 118.573 115.987 2.586 RESID 144 (M): HA 3.832 3.832 4.239 -0.407 RESID 144 (M): CA 55.683 55.683 57.891 -2.208 RESID 144 (M): H 7.401 7.401 7.553 -0.152 RESID 145 (M): N 114.177 114.177 114.107 0.070 RESID 145 (M): HA 3.905 3.905 4.489 -0.584 RESID 145 (M): CA 53.630 53.630 56.659 -3.029 RESID 145 (M): H 7.531 7.531 7.882 -0.351 RESID 146 (T): N 109.158 109.158 115.215 -6.057 RESID 146 (T): HA 4.587 4.587 4.245 0.342 RESID 146 (T): CA 59.251 59.251 64.611 -5.360 RESID 146 (T): H 7.587 7.587 7.698 -0.111 RESID 147 (A): N 126.868 126.868 124.734 2.134 RESID 147 (A): HA 4.095 4.095 4.498 -0.403 RESID 147 (A): CA 50.307 50.307 51.044 -0.737 RESID 147 (A): H 7.381 7.381 7.543 -0.162 N HA C CA CB H RESID 3 (Q): -0.774 -0.320 ----- -2.802 ----- -0.214 RESID 4 (L): -3.841 -0.315 ----- -2.905 ----- -0.391 RESID 5 (T): -5.791 -0.313 ----- -2.493 ----- 0.151 RESID 6 (E): -0.390 -0.162 ----- -2.427 ----- 0.083 RESID 7 (E): 2.183 -0.331 ----- -1.363 ----- -0.047 RESID 8 (Q): 1.323 -0.637 ----- -1.384 ----- -0.138 RESID 9 (I): -0.137 -0.251 ----- -0.208 ----- 0.321 RESID 10 (A): -1.184 -0.168 ----- -2.663 ----- 0.026 RESID 11 (E): 2.380 -0.526 ----- -1.504 ----- -0.693 RESID 12 (F): -0.104 0.142 ----- -3.582 ----- 0.754 RESID 13 (K): 4.781 -0.858 ----- -1.604 ----- 0.459 RESID 14 (E): -0.202 -0.203 ----- -2.787 ----- -0.495 RESID 15 (A): 2.352 -0.412 ----- -1.382 ----- -0.514 RESID 16 (F): -0.560 -1.402 ----- -0.556 ----- 1.102 RESID 17 (S): -3.146 -0.401 ----- -3.006 ----- -0.679 RESID 18 (L): 2.730 -0.185 ----- -1.481 ----- 0.019 RESID 19 (F): 1.472 -0.176 ----- -2.018 ----- -0.153 RESID 20 (D): -2.097 -0.559 ----- -3.545 ----- 0.258 RESID 21 (K): 1.187 -0.422 ----- -2.179 ----- -1.219 RESID 22 (D): -4.192 -0.300 ----- -3.432 ----- 0.134 RESID 23 (G): -0.408 ----- ----- -1.320 ----- -0.602 RESID 24 (D): 1.735 -0.285 ----- -2.764 ----- 0.177 RESID 25 (G): 5.884 ----- ----- -2.355 ----- 2.097 RESID 26 (T): -4.207 -0.450 ----- -4.609 ----- 0.318 RESID 27 (I): 7.449 0.015 ----- -1.179 ----- 1.501 RESID 28 (T): 2.332 0.213 ----- -4.517 ----- -0.492 RESID 29 (T): -3.584 -0.440 ----- -1.250 ----- 0.389 RESID 30 (K): 2.693 -0.152 ----- -1.657 ----- -0.607 RESID 31 (E): 2.155 -0.287 ----- -1.620 ----- 0.177 RESID 32 (L): -0.644 -0.380 ----- -2.741 ----- 0.933 RESID 33 (G): -0.130 ----- ----- -1.532 ----- -0.335 RESID 34 (T): -0.688 -0.271 ----- -1.000 ----- 0.666 RESID 35 (V): 0.352 ----- ----- ----- ----- -0.502 RESID 36 (M): -2.062 -0.384 ----- -0.711 ----- -0.427 RESID 37 (R): 0.134 0.640 ----- -3.089 ----- 0.224 RESID 38 (S): 4.427 -0.314 ----- -1.358 ----- 0.184 RESID 39 (L): 1.497 -0.030 ----- -5.279 ----- -0.800 RESID 40 (G): -0.806 ----- ----- -1.941 ----- -0.220 RESID 41 (Q): -3.623 -0.061 ----- -3.598 ----- -0.030 RESID 42 (N): -7.030 0.075 ----- -1.656 ----- 0.106 RESID 44 (T): -0.418 0.054 ----- -4.217 ----- 0.745 RESID 45 (E): -1.540 -0.112 ----- -3.157 ----- -0.143 RESID 46 (A): -0.686 -0.389 ----- -1.984 ----- 0.039 RESID 47 (E): 0.195 -0.240 ----- -2.579 ----- -0.969 RESID 48 (L): 6.251 -0.618 ----- -1.860 ----- 0.480 RESID 49 (Q): -1.429 -0.200 ----- -2.111 ----- 0.205 RESID 50 (D): 0.404 -0.505 ----- -1.610 ----- 0.298 RESID 51 (M): 1.900 -0.345 ----- -2.152 ----- 0.283 RESID 52 (I): -0.984 -0.521 ----- -1.819 ----- -0.151 RESID 53 (N): -1.835 -0.277 ----- -2.672 ----- 0.243 RESID 54 (E): -0.260 -0.241 ----- -2.252 ----- -0.453 RESID 55 (V): -7.246 -0.330 ----- -3.897 ----- -0.455 RESID 56 (D): -0.333 0.219 ----- -4.210 ----- -0.419 RESID 57 (A): 7.577 -0.004 ----- -2.256 ----- -0.227 RESID 58 (D): -3.779 -0.231 ----- -4.252 ----- -0.391 RESID 59 (G): 0.019 ----- ----- -1.511 ----- -1.226 RESID 60 (N): 1.102 -0.306 ----- -3.090 ----- -0.584 RESID 61 (G): 6.263 ----- ----- -2.023 ----- 2.167 RESID 62 (T): -4.830 -0.156 ----- -3.973 ----- 0.071 RESID 63 (I): -1.360 0.010 ----- -2.241 ----- 1.036 RESID 64 (D): 1.385 -0.372 ----- -4.848 ----- 0.332 RESID 65 (F): -1.324 -0.954 ----- -2.542 ----- -0.050 RESID 67 (E): 1.283 -0.499 ----- -2.189 ----- -0.629 RESID 68 (F): 5.135 -0.651 ----- -0.670 ----- 1.182 RESID 69 (L): 0.154 0.050 ----- -1.063 ----- 1.289 RESID 70 (T): 2.777 -0.295 ----- -1.549 ----- -0.097 RESID 71 (M): 2.988 -0.584 ----- 0.144 ----- -0.297 RESID 72 (M): -0.587 -0.701 ----- -4.089 ----- 0.479 RESID 73 (A): 0.033 -0.405 ----- -1.888 ----- 0.172 RESID 74 (R): -0.605 -0.461 ----- -0.841 ----- -0.165 RESID 75 (K): -1.470 -0.412 ----- -3.022 ----- 0.272 RESID 76 (M): 0.288 -0.123 ----- -4.373 ----- 0.071 RESID 77 (K): 3.476 -0.114 ----- -3.011 ----- -0.597 RESID 78 (D): -0.327 -0.152 ----- -2.994 ----- -0.512 RESID 79 (T): 2.487 0.097 ----- -3.285 ----- -0.078 RESID 80 (D): 0.333 -0.593 ----- -4.242 ----- -0.027 RESID 81 (S): -2.309 -0.801 ----- -1.976 ----- -0.477 RESID 82 (E): -1.502 -0.066 ----- -3.112 ----- 0.431 RESID 83 (E): 1.627 -0.213 ----- -2.467 ----- 0.068 RESID 84 (E): -1.679 -0.588 ----- -1.717 ----- 0.014 RESID 85 (I): 1.166 -0.328 ----- -1.327 ----- -0.054 RESID 86 (R): 3.693 -0.146 ----- -0.643 ----- 0.332 RESID 87 (E): -1.201 -0.265 ----- -2.497 ----- 0.191 RESID 88 (A): -1.240 -0.287 ----- -2.542 ----- 0.124 RESID 89 (F): -0.433 -0.984 ----- -0.659 ----- 0.914 RESID 90 (R): -2.308 -0.153 ----- -2.240 ----- -0.067 RESID 91 (V): -0.203 -0.613 ----- -1.771 ----- -0.584 RESID 92 (F): -4.792 -0.335 ----- -3.111 ----- -1.565 RESID 93 (D): -2.308 -0.175 ----- -5.598 ----- 0.096 RESID 94 (K): 1.624 -0.383 ----- -2.260 ----- -0.873 RESID 95 (D): -4.196 -0.203 ----- -3.834 ----- 0.068 RESID 96 (G): 2.322 ----- ----- -1.102 ----- -0.838 RESID 97 (N): 1.380 -0.188 ----- -3.139 ----- 0.071 RESID 98 (G): 6.318 ----- ----- -3.143 ----- 2.568 RESID 99 (Y): -1.449 -0.902 ----- -0.887 ----- 0.460 RESID 100 (I): 3.272 0.024 ----- -1.969 ----- 1.349 RESID 101 (S): 0.304 0.244 ----- -5.134 ----- 0.457 RESID 102 (A): -4.627 -0.500 ----- -0.864 ----- 0.007 RESID 103 (A): -3.095 -0.440 ----- -2.480 ----- 0.693 RESID 104 (E): 4.455 -0.374 ----- -1.704 ----- -0.273 RESID 105 (L): 1.380 -0.126 ----- -1.778 ----- 0.850 RESID 106 (R): 1.964 -0.393 ----- 0.252 ----- 1.010 RESID 107 (H): -0.392 -0.470 ----- -2.793 ----- -0.060 RESID 108 (V): -0.907 -0.295 ----- -2.301 ----- 0.183 RESID 109 (M): -1.870 -0.164 ----- -3.253 ----- 0.262 RESID 110 (T): 2.114 -0.319 ----- -0.754 ----- 0.961 RESID 111 (N): 5.869 -0.411 ----- -2.401 ----- -0.272 RESID 112 (L): 1.519 -0.295 ----- -2.223 ----- 0.284 RESID 113 (G): 1.641 ----- ----- -1.676 ----- 0.297 RESID 114 (E): -0.390 -0.275 ----- -4.045 ----- -0.084 RESID 115 (K): 3.696 -0.122 ----- -3.594 ----- 0.119 RESID 116 (L): 4.393 -0.341 ----- -2.564 ----- 0.556 RESID 117 (T): 1.814 -0.039 ----- -2.182 ----- 0.857 RESID 118 (D): -0.815 -0.049 ----- -2.263 ----- 0.172 RESID 119 (E): 1.617 -0.224 ----- -1.127 ----- 0.220 RESID 120 (E): -0.193 -0.289 ----- -2.247 ----- -0.068 RESID 121 (V): 4.689 -0.541 ----- 0.187 ----- 0.362 RESID 122 (D): -0.232 -0.092 ----- -2.311 ----- -0.219 RESID 123 (E): 0.361 -0.304 ----- -1.502 ----- -0.044 RESID 124 (M): 2.814 -0.594 ----- 0.100 ----- -0.764 RESID 125 (I): -0.308 -0.119 ----- -5.065 ----- -0.204 RESID 126 (R): -0.857 -0.042 ----- -2.031 ----- -0.462 RESID 127 (E): 1.182 -0.399 ----- -2.245 ----- -0.430 RESID 128 (A): -4.569 0.043 ----- -3.288 ----- -0.673 RESID 129 (D): -2.739 -0.186 ----- -3.203 ----- -0.361 RESID 130 (I): 5.266 -0.310 ----- -1.860 ----- 0.080 RESID 131 (D): -3.031 -0.241 ----- -3.177 ----- 0.390 RESID 132 (G): -0.272 ----- ----- -1.450 ----- -0.331 RESID 133 (D): 0.923 -0.322 ----- -2.583 ----- 0.286 RESID 134 (G): 5.430 ----- ----- -2.505 ----- 1.352 RESID 135 (Q): -1.477 0.055 ----- -2.954 ----- 0.249 RESID 136 (V): 9.524 0.447 ----- -1.510 ----- 1.053 RESID 137 (N): 3.448 -0.488 ----- -4.428 ----- 0.004 RESID 138 (Y): 2.497 -0.304 ----- -0.332 ----- -0.172 RESID 139 (E): -2.262 -0.574 ----- -0.723 ----- -0.111 RESID 140 (E): -0.003 -0.279 ----- -3.385 ----- 0.245 RESID 141 (F): 5.106 -0.465 ----- -2.545 ----- 0.726 RESID 142 (V): 0.900 -0.739 ----- -0.902 ----- 0.423 RESID 143 (Q): 3.324 -0.419 ----- -1.286 ----- 0.205 RESID 144 (M): 2.586 -0.407 ----- -2.208 ----- -0.152 RESID 145 (M): 0.070 -0.584 ----- -3.029 ----- -0.351 RESID 146 (T): -6.057 0.342 ----- -5.360 ----- -0.111 RESID 147 (A): 2.134 -0.403 ----- -0.737 ----- -0.162 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 144 Average Difference: -0.413 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 154 Average Difference: 0.236 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.639 ppm Count: 143 Average Difference: 2.345 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 144 Average Difference: -0.089 +/- 0.622 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 120.587 -0.238 RESID 2 (D): HA 4.585 4.585 4.649 -0.064 RESID 2 (D): CA 51.960 51.960 54.937 -2.977 RESID 2 (D): H 8.502 8.502 8.537 -0.035 RESID 3 (Q): N 119.648 119.648 119.875 -0.227 RESID 3 (Q): HA 4.212 4.212 4.532 -0.320 RESID 3 (Q): CA 52.735 52.735 55.122 -2.387 RESID 3 (Q): H 8.200 8.200 8.099 0.101 RESID 4 (L): N 123.025 123.025 123.401 -0.376 RESID 4 (L): HA 4.540 4.540 4.681 -0.141 RESID 4 (L): CA 51.658 51.658 54.310 -2.652 RESID 4 (L): H 8.181 8.181 8.281 -0.100 RESID 5 (T): N 112.894 112.894 118.051 -5.157 RESID 5 (T): HA 4.271 4.271 4.495 -0.224 RESID 5 (T): CA 57.687 57.687 60.092 -2.405 RESID 5 (T): H 8.615 8.615 8.172 0.443 RESID 6 (E): N 120.209 120.209 120.018 0.191 RESID 6 (E): HA 3.797 3.797 3.926 -0.129 RESID 6 (E): CA 57.247 57.247 59.490 -2.243 RESID 6 (E): H 8.882 8.882 8.798 0.084 RESID 7 (E): N 119.415 119.415 119.046 0.369 RESID 7 (E): HA 3.861 3.861 4.152 -0.291 RESID 7 (E): CA 57.198 57.198 58.937 -1.739 RESID 7 (E): H 8.545 8.545 8.470 0.075 RESID 8 (Q): N 119.809 119.809 117.077 2.732 RESID 8 (Q): HA 3.861 3.861 4.461 -0.600 RESID 8 (Q): CA 55.976 55.976 57.816 -1.839 RESID 8 (Q): H 7.587 7.587 7.686 -0.099 RESID 9 (I): N 119.415 119.415 119.524 -0.109 RESID 9 (I): HA 3.712 3.712 3.997 -0.285 RESID 9 (I): CA 63.796 63.796 63.880 -0.084 RESID 9 (I): H 8.268 8.268 7.953 0.315 RESID 10 (A): N 121.044 121.044 121.956 -0.912 RESID 10 (A): HA 3.925 3.925 4.131 -0.206 RESID 10 (A): CA 52.702 52.702 55.434 -2.732 RESID 10 (A): H 7.840 7.840 7.929 -0.089 RESID 11 (E): N 119.113 119.113 116.539 2.574 RESID 11 (E): HA 3.949 3.949 4.269 -0.320 RESID 11 (E): CA 56.563 56.563 58.098 -1.535 RESID 11 (E): H 7.635 7.635 8.585 -0.950 RESID 12 (F): N 119.662 119.662 119.935 -0.273 RESID 12 (F): HA 4.777 4.777 4.598 0.179 RESID 12 (F): CA 56.954 56.954 60.470 -3.516 RESID 12 (F): H 8.446 8.446 7.646 0.800 RESID 13 (K): N 123.557 123.557 118.843 4.714 RESID 13 (K): HA 3.903 3.903 4.724 -0.821 RESID 13 (K): CA 57.296 57.296 58.813 -1.518 RESID 13 (K): H 9.107 9.107 8.915 0.192 RESID 14 (E): N 119.239 119.239 119.535 -0.296 RESID 14 (E): HA 3.949 3.949 4.063 -0.114 RESID 14 (E): CA 56.465 56.465 59.249 -2.784 RESID 14 (E): H 7.652 7.652 8.049 -0.397 RESID 15 (A): N 122.048 122.048 120.278 1.770 RESID 15 (A): HA 3.993 3.993 4.329 -0.336 RESID 15 (A): CA 52.751 52.751 54.415 -1.664 RESID 15 (A): H 7.781 7.781 8.006 -0.225 RESID 16 (F): N 118.962 118.962 119.101 -0.139 RESID 16 (F): HA 3.095 3.095 4.530 -1.435 RESID 16 (F): CA 59.544 59.544 59.306 0.238 RESID 16 (F): H 8.767 8.767 7.604 1.163 RESID 17 (S): N 111.534 111.534 113.261 -1.727 RESID 17 (S): HA 3.883 3.883 4.261 -0.378 RESID 17 (S): CA 58.567 58.567 60.422 -1.855 RESID 17 (S): H 7.828 7.828 8.422 -0.594 RESID 18 (L): N 121.260 121.260 119.089 2.171 RESID 18 (L): HA 3.861 3.861 4.098 -0.237 RESID 18 (L): CA 54.608 54.608 56.718 -2.110 RESID 18 (L): H 7.240 7.240 7.227 0.013 RESID 19 (F): N 114.235 114.235 113.663 0.572 RESID 19 (F): HA 3.963 3.963 4.191 -0.228 RESID 19 (F): CA 57.247 57.247 59.287 -2.040 RESID 19 (F): H 7.070 7.070 7.258 -0.188 RESID 20 (D): N 115.761 115.761 118.816 -3.055 RESID 20 (D): HA 4.343 4.343 4.579 -0.236 RESID 20 (D): CA 49.476 49.476 54.323 -4.847 RESID 20 (D): H 7.667 7.667 7.394 0.273 RESID 21 (K): N 124.906 124.906 122.293 2.613 RESID 21 (K): HA 3.786 3.786 4.061 -0.275 RESID 21 (K): CA 56.025 56.025 58.170 -2.146 RESID 21 (K): H 7.548 7.548 8.475 -0.927 RESID 22 (D): N 113.609 113.609 119.138 -5.529 RESID 22 (D): HA 4.431 4.431 4.702 -0.271 RESID 22 (D): CA 49.965 49.965 53.677 -3.712 RESID 22 (D): H 7.952 7.952 8.313 -0.361 RESID 23 (G): N 109.369 109.369 108.430 0.939 RESID 23 (G): CA 44.442 44.442 45.638 -1.196 RESID 23 (G): H 7.602 7.602 8.023 -0.421 RESID 24 (D): N 120.643 120.643 120.409 0.234 RESID 24 (D): HA 4.329 4.329 4.596 -0.267 RESID 24 (D): CA 51.040 51.040 54.751 -3.711 RESID 24 (D): H 8.266 8.266 8.387 -0.121 RESID 25 (G): N 113.205 113.205 108.673 4.532 RESID 25 (G): CA 42.683 42.683 45.621 -2.938 RESID 25 (G): H 10.543 10.543 8.158 2.385 RESID 26 (T): N 112.852 112.852 114.792 -1.940 RESID 26 (T): HA 5.140 5.140 5.723 -0.583 RESID 26 (T): CA 56.954 56.954 61.086 -4.132 RESID 26 (T): H 8.020 8.020 7.537 0.483 RESID 27 (I): N 127.005 127.005 121.035 5.970 RESID 27 (I): HA 4.670 4.670 4.569 0.101 RESID 27 (I): CA 57.931 57.931 59.283 -1.352 RESID 27 (I): H 9.689 9.689 8.379 1.310 RESID 28 (T): N 116.439 116.439 116.948 -0.509 RESID 28 (T): HA 4.713 4.713 4.508 0.205 RESID 28 (T): CA 56.612 56.612 60.781 -4.169 RESID 28 (T): H 8.275 8.275 8.404 -0.129 RESID 29 (T): N 113.258 113.258 120.606 -7.348 RESID 29 (T): HA 3.612 3.612 4.071 -0.459 RESID 29 (T): CA 63.845 63.845 64.880 -1.035 RESID 29 (T): H 9.057 9.057 8.811 0.246 RESID 30 (K): N 121.230 121.230 119.357 1.873 RESID 30 (K): HA 4.003 4.003 4.215 -0.212 RESID 30 (K): CA 56.465 56.465 58.345 -1.880 RESID 30 (K): H 7.578 7.578 7.387 0.191 RESID 31 (E): N 122.002 122.002 118.856 3.146 RESID 31 (E): HA 3.840 3.840 4.171 -0.331 RESID 31 (E): CA 57.149 57.149 58.686 -1.537 RESID 31 (E): H 7.712 7.712 7.612 0.100 RESID 32 (L): N 119.182 119.182 120.001 -0.819 RESID 32 (L): HA 3.925 3.925 4.107 -0.182 RESID 32 (L): CA 55.529 55.529 58.209 -2.680 RESID 32 (L): H 8.520 8.520 7.700 0.820 RESID 33 (G): N 103.688 103.688 103.400 0.288 RESID 33 (G): CA 45.664 45.664 46.943 -1.279 RESID 33 (G): H 8.384 8.384 8.605 -0.221 RESID 34 (T): N 117.399 117.399 116.798 0.601 RESID 34 (T): HA 3.816 3.816 4.138 -0.322 RESID 34 (T): CA 64.285 64.285 65.544 -1.259 RESID 34 (T): H 7.928 7.928 7.579 0.349 RESID 35 (V): N 120.256 120.256 119.768 0.488 RESID 35 (V): H 7.091 7.091 7.622 -0.531 RESID 36 (M): N 117.757 117.757 119.505 -1.748 RESID 36 (M): HA 3.861 3.861 4.101 -0.240 RESID 36 (M): CA 57.101 57.101 59.473 -2.372 RESID 36 (M): H 8.321 8.321 8.522 -0.201 RESID 37 (R): N 117.647 117.647 119.082 -1.435 RESID 37 (R): HA 4.654 4.654 3.956 0.698 RESID 37 (R): CA 56.172 56.172 59.435 -3.263 RESID 37 (R): H 8.236 8.236 7.785 0.451 RESID 38 (S): N 118.974 118.974 113.577 5.397 RESID 38 (S): HA 4.074 4.074 4.261 -0.187 RESID 38 (S): CA 59.251 59.251 60.429 -1.178 RESID 38 (S): H 7.874 7.874 7.931 -0.057 RESID 39 (L): N 118.804 118.804 120.496 -1.692 RESID 39 (L): HA 4.074 4.074 4.158 -0.084 RESID 39 (L): CA 51.333 51.333 56.273 -4.940 RESID 39 (L): H 7.258 7.258 7.701 -0.443 RESID 40 (G): N 104.887 104.887 106.282 -1.395 RESID 40 (G): CA 42.878 42.878 44.968 -2.090 RESID 40 (G): H 7.462 7.462 7.765 -0.303 RESID 41 (Q): N 118.032 118.032 122.006 -3.974 RESID 41 (Q): HA 4.390 4.390 4.386 0.004 RESID 41 (Q): CA 51.187 51.187 54.859 -3.672 RESID 41 (Q): H 7.860 7.860 7.798 0.062 RESID 42 (N): N 115.627 115.627 121.566 -5.939 RESID 42 (N): HA 5.054 5.054 4.969 0.085 RESID 42 (N): CA 48.694 48.694 50.259 -1.565 RESID 42 (N): H 8.566 8.566 8.343 0.223 RESID 44 (T): N 113.553 113.553 114.699 -1.146 RESID 44 (T): HA 4.321 4.321 4.188 0.133 RESID 44 (T): CA 57.638 57.638 62.135 -4.497 RESID 44 (T): H 8.907 8.907 8.296 0.611 RESID 45 (E): N 120.447 120.447 121.631 -1.184 RESID 45 (E): HA 3.817 3.817 3.920 -0.103 RESID 45 (E): CA 57.101 57.101 60.594 -3.493 RESID 45 (E): H 8.654 8.654 8.809 -0.155 RESID 46 (A): N 120.615 120.615 121.158 -0.543 RESID 46 (A): HA 3.925 3.925 4.314 -0.389 RESID 46 (A): CA 52.311 52.311 54.449 -2.138 RESID 46 (A): H 8.137 8.137 8.092 0.045 RESID 47 (E): N 118.078 118.078 117.666 0.412 RESID 47 (E): HA 3.876 3.876 4.142 -0.266 RESID 47 (E): CA 56.270 56.270 58.683 -2.413 RESID 47 (E): H 7.589 7.589 8.464 -0.875 RESID 48 (L): N 120.241 120.241 114.278 5.963 RESID 48 (L): HA 3.927 3.927 4.589 -0.662 RESID 48 (L): CA 55.048 55.048 56.490 -1.442 RESID 48 (L): H 7.868 7.868 7.527 0.341 RESID 49 (Q): N 117.939 117.939 119.993 -2.054 RESID 49 (Q): HA 3.901 3.901 4.087 -0.186 RESID 49 (Q): CA 55.732 55.732 57.973 -2.241 RESID 49 (Q): H 8.031 8.031 7.803 0.228 RESID 50 (D): N 119.284 119.284 119.839 -0.555 RESID 50 (D): HA 4.179 4.179 4.480 -0.301 RESID 50 (D): CA 54.706 54.706 56.839 -2.133 RESID 50 (D): H 8.010 8.010 7.875 0.135 RESID 51 (M): N 119.253 119.253 116.651 2.602 RESID 51 (M): HA 3.923 3.923 4.278 -0.355 RESID 51 (M): CA 56.563 56.563 57.096 -0.533 RESID 51 (M): H 7.609 7.609 7.398 0.211 RESID 52 (I): N 117.584 117.584 116.694 0.890 RESID 52 (I): HA 3.328 3.328 3.892 -0.564 RESID 52 (I): CA 61.890 61.890 63.321 -1.431 RESID 52 (I): H 7.514 7.514 7.384 0.130 RESID 53 (N): N 117.126 117.126 119.124 -1.998 RESID 53 (N): HA 4.222 4.222 4.518 -0.296 RESID 53 (N): CA 53.093 53.093 55.732 -2.639 RESID 53 (N): H 8.418 8.418 7.835 0.583 RESID 54 (E): N 116.395 116.395 117.244 -0.849 RESID 54 (E): HA 3.861 3.861 4.119 -0.258 RESID 54 (E): CA 56.123 56.123 58.518 -2.395 RESID 54 (E): H 7.460 7.460 8.184 -0.724 RESID 55 (V): N 108.622 108.622 115.759 -7.137 RESID 55 (V): HA 3.905 3.905 4.248 -0.343 RESID 55 (V): CA 58.176 58.176 62.185 -4.009 RESID 55 (V): H 7.044 7.044 7.460 -0.416 RESID 56 (D): N 121.492 121.492 121.276 0.216 RESID 56 (D): HA 4.463 4.463 4.253 0.210 RESID 56 (D): CA 50.991 50.991 55.203 -4.212 RESID 56 (D): H 7.560 7.560 7.894 -0.334 RESID 57 (A): N 131.811 131.811 124.684 7.127 RESID 57 (A): HA 4.053 4.053 4.087 -0.034 RESID 57 (A): CA 51.480 51.480 53.886 -2.406 RESID 57 (A): H 8.359 8.359 8.572 -0.213 RESID 58 (D): N 113.609 113.609 117.257 -3.648 RESID 58 (D): HA 4.453 4.453 4.619 -0.166 RESID 58 (D): CA 49.916 49.916 53.638 -3.722 RESID 58 (D): H 7.978 7.978 8.216 -0.238 RESID 59 (G): N 108.143 108.143 108.182 -0.039 RESID 59 (G): CA 44.491 44.491 45.961 -1.470 RESID 59 (G): H 7.424 7.424 8.655 -1.231 RESID 60 (N): N 118.109 118.109 117.821 0.288 RESID 60 (N): HA 4.492 4.492 4.885 -0.393 RESID 60 (N): CA 49.769 49.769 52.464 -2.695 RESID 60 (N): H 7.916 7.916 7.976 -0.060 RESID 61 (G): N 113.247 113.247 107.308 5.939 RESID 61 (G): CA 42.878 42.878 44.853 -1.976 RESID 61 (G): H 10.485 10.485 8.335 2.150 RESID 62 (T): N 108.699 108.699 113.954 -5.255 RESID 62 (T): HA 4.606 4.606 4.692 -0.086 RESID 62 (T): CA 56.661 56.661 61.294 -4.633 RESID 62 (T): H 7.511 7.511 7.390 0.121 RESID 63 (I): N 122.717 122.717 125.619 -2.902 RESID 63 (I): HA 4.606 4.606 4.533 0.073 RESID 63 (I): CA 57.101 57.101 59.485 -2.384 RESID 63 (I): H 8.732 8.732 7.884 0.848 RESID 64 (D): N 127.818 127.818 126.331 1.487 RESID 64 (D): HA 5.075 5.075 5.488 -0.413 RESID 64 (D): CA 49.378 49.378 53.532 -4.154 RESID 64 (D): H 8.707 8.707 8.450 0.257 RESID 65 (F): N 118.653 118.653 119.571 -0.918 RESID 65 (F): HA 3.861 3.861 4.353 -0.492 RESID 65 (F): CA 60.717 60.717 62.567 -1.850 RESID 65 (F): H 8.847 8.847 8.890 -0.043 RESID 67 (E): N 117.690 117.690 118.206 -0.516 RESID 67 (E): HA 3.861 3.861 4.086 -0.225 RESID 67 (E): CA 56.337 56.337 59.571 -3.233 RESID 67 (E): H 7.948 7.948 8.415 -0.467 RESID 68 (F): N 123.348 123.348 116.916 6.432 RESID 68 (F): HA 3.840 3.840 4.399 -0.559 RESID 68 (F): CA 58.727 58.727 59.473 -0.746 RESID 68 (F): H 8.760 8.760 7.346 1.414 RESID 69 (L): N 118.822 118.822 119.036 -0.214 RESID 69 (L): HA 3.801 3.801 3.757 0.044 RESID 69 (L): CA 55.158 55.158 57.260 -2.102 RESID 69 (L): H 8.400 8.400 6.830 1.570 RESID 70 (T): N 116.379 116.379 113.175 3.204 RESID 70 (T): HA 3.641 3.641 4.031 -0.390 RESID 70 (T): CA 63.843 63.843 65.158 -1.315 RESID 70 (T): H 7.540 7.540 7.299 0.241 RESID 71 (M): N 121.678 121.678 118.983 2.695 RESID 71 (M): HA 3.752 3.752 4.402 -0.650 RESID 71 (M): CA 56.303 56.303 55.995 0.309 RESID 71 (M): H 7.721 7.721 7.591 0.130 RESID 72 (M): N 116.476 116.476 116.555 -0.079 RESID 72 (M): HA 3.774 3.774 4.491 -0.717 RESID 72 (M): CA 53.307 53.307 56.861 -3.554 RESID 72 (M): H 7.969 7.969 7.789 0.180 RESID 73 (A): N 121.540 121.540 121.541 -0.001 RESID 73 (A): HA 3.880 3.880 4.284 -0.404 RESID 73 (A): CA 52.095 52.095 53.777 -1.682 RESID 73 (A): H 8.059 8.059 7.367 0.692 RESID 74 (R): N 115.761 115.761 118.048 -2.287 RESID 74 (R): HA 3.883 3.883 4.328 -0.445 RESID 74 (R): CA 55.731 55.731 57.362 -1.631 RESID 74 (R): H 7.353 7.353 7.589 -0.236 RESID 75 (K): N 117.213 117.213 118.117 -0.904 RESID 75 (K): HA 3.905 3.905 4.330 -0.425 RESID 75 (K): CA 53.947 53.947 56.899 -2.952 RESID 75 (K): H 7.621 7.621 8.043 -0.422 RESID 76 (M): N 117.986 117.986 117.051 0.935 RESID 76 (M): HA 4.212 4.212 4.372 -0.160 RESID 76 (M): CA 53.947 53.947 57.740 -3.793 RESID 76 (M): H 7.779 7.779 7.674 0.105 RESID 77 (K): N 119.979 119.979 117.831 2.148 RESID 77 (K): HA 4.212 4.212 4.224 -0.012 RESID 77 (K): CA 54.283 54.283 57.668 -3.385 RESID 77 (K): H 7.646 7.646 7.947 -0.301 RESID 78 (D): N 119.333 119.333 118.794 0.539 RESID 78 (D): HA 4.562 4.562 4.670 -0.108 RESID 78 (D): CA 52.061 52.061 54.792 -2.731 RESID 78 (D): H 8.007 8.007 8.557 -0.550 RESID 79 (T): N 112.721 112.721 109.657 3.064 RESID 79 (T): HA 4.625 4.625 4.615 0.010 RESID 79 (T): CA 59.030 59.030 61.666 -2.636 RESID 79 (T): H 7.590 7.590 7.535 0.055 RESID 80 (D): N 122.829 122.829 122.259 0.570 RESID 80 (D): HA 4.180 4.180 4.901 -0.721 RESID 80 (D): CA 50.850 50.850 54.643 -3.793 RESID 80 (D): H 8.349 8.349 8.548 -0.199 RESID 81 (S): N 117.571 117.571 117.022 0.549 RESID 81 (S): HA 3.861 3.861 4.729 -0.868 RESID 81 (S): CA 57.717 57.717 59.498 -1.781 RESID 81 (S): H 8.235 8.235 8.745 -0.510 RESID 82 (E): N 121.904 121.904 121.788 0.116 RESID 82 (E): HA 3.883 3.883 4.126 -0.243 RESID 82 (E): CA 56.707 56.707 59.580 -2.873 RESID 82 (E): H 8.372 8.372 8.634 -0.262 RESID 83 (E): N 119.340 119.340 117.104 2.236 RESID 83 (E): HA 3.883 3.883 4.143 -0.260 RESID 83 (E): CA 56.606 56.606 58.818 -2.212 RESID 83 (E): H 8.036 8.036 8.692 -0.656 RESID 84 (E): N 118.279 118.279 119.179 -0.900 RESID 84 (E): HA 3.871 3.871 4.515 -0.644 RESID 84 (E): CA 56.606 56.606 57.815 -1.209 RESID 84 (E): H 8.153 8.153 8.072 0.081 RESID 85 (I): N 120.905 120.905 119.563 1.342 RESID 85 (I): HA 3.584 3.584 3.794 -0.210 RESID 85 (I): CA 63.439 63.439 64.983 -1.544 RESID 85 (I): H 7.910 7.910 7.547 0.363 RESID 86 (R): N 121.722 121.722 118.204 3.518 RESID 86 (R): HA 3.927 3.927 4.396 -0.469 RESID 86 (R): CA 57.515 57.515 58.876 -1.361 RESID 86 (R): H 8.227 8.227 7.868 0.359 RESID 87 (E): N 118.369 118.369 119.492 -1.123 RESID 87 (E): HA 3.861 3.861 4.149 -0.288 RESID 87 (E): CA 56.606 56.606 59.047 -2.441 RESID 87 (E): H 8.156 8.156 8.178 -0.022 RESID 88 (A): N 120.389 120.389 122.164 -1.775 RESID 88 (A): HA 3.949 3.949 4.178 -0.229 RESID 88 (A): CA 52.263 52.263 54.887 -2.624 RESID 88 (A): H 7.884 7.884 7.830 0.054 RESID 89 (F): N 118.191 118.191 118.658 -0.467 RESID 89 (F): HA 3.115 3.115 4.597 -1.482 RESID 89 (F): CA 59.703 59.703 59.799 -0.096 RESID 89 (F): H 8.446 8.446 7.372 1.074 RESID 90 (R): N 116.070 116.070 117.126 -1.056 RESID 90 (R): HA 3.905 3.905 4.214 -0.309 RESID 90 (R): CA 56.168 56.168 58.569 -2.401 RESID 90 (R): H 7.762 7.762 8.500 -0.738 RESID 91 (V): N 118.202 118.202 117.403 0.799 RESID 91 (V): HA 3.243 3.243 3.899 -0.656 RESID 91 (V): CA 63.357 63.357 64.263 -0.906 RESID 91 (V): H 7.229 7.229 7.413 -0.184 RESID 92 (F): N 113.143 113.143 117.872 -4.729 RESID 92 (F): HA 3.967 3.967 4.275 -0.308 RESID 92 (F): CA 58.029 58.029 59.769 -1.740 RESID 92 (F): H 6.690 6.690 7.464 -0.774 RESID 93 (D): N 116.549 116.549 118.848 -2.299 RESID 93 (D): HA 4.436 4.436 4.520 -0.084 RESID 93 (D): CA 49.525 49.525 54.892 -5.367 RESID 93 (D): H 7.860 7.860 7.762 0.098 RESID 94 (K): N 125.339 125.339 123.657 1.682 RESID 94 (K): HA 3.776 3.776 4.132 -0.356 RESID 94 (K): CA 55.976 55.976 58.233 -2.257 RESID 94 (K): H 7.595 7.595 8.395 -0.800 RESID 95 (D): N 114.015 114.015 116.651 -2.636 RESID 95 (D): HA 4.415 4.415 4.697 -0.282 RESID 95 (D): CA 50.307 50.307 54.014 -3.707 RESID 95 (D): H 8.091 8.091 8.223 -0.132 RESID 96 (G): N 109.044 109.044 109.530 -0.486 RESID 96 (G): CA 44.344 44.344 46.054 -1.710 RESID 96 (G): H 7.659 7.659 8.334 -0.675 RESID 97 (N): N 119.575 119.575 117.898 1.677 RESID 97 (N): HA 4.500 4.500 4.511 -0.011 RESID 97 (N): CA 49.916 49.916 53.129 -3.212 RESID 97 (N): H 8.243 8.243 8.081 0.162 RESID 98 (G): N 112.392 112.392 105.365 7.027 RESID 98 (G): CA 42.292 42.292 45.074 -2.782 RESID 98 (G): H 10.445 10.445 7.990 2.455 RESID 99 (Y): N 116.256 116.256 115.518 0.738 RESID 99 (Y): HA 4.841 4.841 5.761 -0.920 RESID 99 (Y): CA 53.582 53.582 54.761 -1.179 RESID 99 (Y): H 7.568 7.568 7.049 0.519 RESID 100 (I): N 127.103 127.103 124.485 2.618 RESID 100 (I): HA 4.457 4.457 4.325 0.132 RESID 100 (I): CA 58.616 58.616 60.571 -1.955 RESID 100 (I): H 9.957 9.957 8.150 1.807 RESID 101 (S): N 123.768 123.768 122.670 1.098 RESID 101 (S): HA 4.711 4.711 4.413 0.298 RESID 101 (S): CA 52.897 52.897 58.677 -5.780 RESID 101 (S): H 8.845 8.845 8.571 0.274 RESID 102 (A): N 122.940 122.940 128.244 -5.304 RESID 102 (A): HA 3.733 3.733 4.249 -0.516 RESID 102 (A): CA 53.093 53.093 54.062 -0.969 RESID 102 (A): H 9.185 9.185 8.821 0.364 RESID 103 (A): N 118.443 118.443 121.539 -3.096 RESID 103 (A): HA 3.861 3.861 4.128 -0.267 RESID 103 (A): CA 52.409 52.409 54.842 -2.433 RESID 103 (A): H 8.132 8.132 7.766 0.366 RESID 104 (E): N 120.268 120.268 117.263 3.005 RESID 104 (E): HA 3.839 3.839 4.527 -0.688 RESID 104 (E): CA 56.563 56.563 58.152 -1.589 RESID 104 (E): H 7.782 7.782 8.532 -0.750 RESID 105 (L): N 121.501 121.501 119.322 2.179 RESID 105 (L): HA 3.962 3.962 4.497 -0.535 RESID 105 (L): CA 55.732 55.732 56.447 -0.715 RESID 105 (L): H 8.231 8.231 7.555 0.676 RESID 106 (R): N 118.625 118.625 119.897 -1.272 RESID 106 (R): HA 3.861 3.861 4.342 -0.481 RESID 106 (R): CA 57.345 57.345 58.637 -1.292 RESID 106 (R): H 8.774 8.774 7.733 1.041 RESID 107 (H): N 119.052 119.052 117.824 1.228 RESID 107 (H): HA 3.876 3.876 4.380 -0.504 RESID 107 (H): CA 56.807 56.807 59.643 -2.836 RESID 107 (H): H 7.946 7.946 7.846 0.100 RESID 108 (V): N 119.160 119.160 120.922 -1.762 RESID 108 (V): HA 3.442 3.442 3.706 -0.264 RESID 108 (V): CA 64.285 64.285 66.564 -2.279 RESID 108 (V): H 7.713 7.713 7.486 0.227 RESID 109 (M): N 115.318 115.318 115.094 0.224 RESID 109 (M): HA 4.139 4.139 4.289 -0.150 RESID 109 (M): CA 54.461 54.461 58.270 -3.809 RESID 109 (M): H 8.130 8.130 8.195 -0.065 RESID 110 (T): N 116.846 116.846 115.810 1.036 RESID 110 (T): HA 3.879 3.879 4.150 -0.271 RESID 110 (T): CA 63.845 63.845 66.427 -2.582 RESID 110 (T): H 8.515 8.515 7.666 0.849 RESID 111 (N): N 123.887 123.887 120.419 3.468 RESID 111 (N): HA 4.202 4.202 4.487 -0.285 RESID 111 (N): CA 53.093 53.093 55.689 -2.596 RESID 111 (N): H 7.877 7.877 8.327 -0.450 RESID 112 (L): N 118.372 118.372 116.621 1.751 RESID 112 (L): HA 4.124 4.124 4.312 -0.188 RESID 112 (L): CA 52.653 52.653 54.706 -2.053 RESID 112 (L): H 7.672 7.672 7.662 0.010 RESID 113 (G): N 106.860 106.860 106.508 0.352 RESID 113 (G): CA 42.536 42.536 44.794 -2.258 RESID 113 (G): H 7.704 7.704 7.911 -0.207 RESID 114 (E): N 120.133 120.133 120.293 -0.160 RESID 114 (E): HA 4.168 4.168 4.559 -0.391 RESID 114 (E): CA 52.067 52.067 55.368 -3.301 RESID 114 (E): H 7.871 7.871 7.702 0.169 RESID 115 (K): N 124.987 124.987 121.093 3.894 RESID 115 (K): HA 4.223 4.223 4.396 -0.173 RESID 115 (K): CA 52.848 52.848 56.450 -3.602 RESID 115 (K): H 8.494 8.494 8.536 -0.042 RESID 116 (L): N 124.868 124.868 120.658 4.210 RESID 116 (L): HA 4.244 4.244 4.735 -0.491 RESID 116 (L): CA 51.089 51.089 53.994 -2.905 RESID 116 (L): H 7.978 7.978 7.439 0.539 RESID 117 (T): N 114.337 114.337 112.601 1.736 RESID 117 (T): HA 4.611 4.611 4.659 -0.048 RESID 117 (T): CA 57.834 57.834 60.010 -2.176 RESID 117 (T): H 9.129 9.129 8.063 1.066 RESID 118 (D): N 120.881 120.881 121.033 -0.152 RESID 118 (D): HA 4.031 4.031 4.257 -0.226 RESID 118 (D): CA 55.243 55.243 57.913 -2.670 RESID 118 (D): H 8.767 8.767 9.022 -0.255 RESID 119 (E): N 119.298 119.298 117.508 1.790 RESID 119 (E): HA 3.927 3.927 4.027 -0.100 RESID 119 (E): CA 57.149 57.149 59.304 -2.155 RESID 119 (E): H 8.521 8.521 8.628 -0.107 RESID 120 (E): N 120.118 120.118 116.924 3.194 RESID 120 (E): HA 3.847 3.847 4.343 -0.496 RESID 120 (E): CA 56.319 56.319 57.846 -1.527 RESID 120 (E): H 7.577 7.577 7.858 -0.281 RESID 121 (V): N 122.079 122.079 120.217 1.862 RESID 121 (V): HA 3.423 3.423 3.917 -0.494 RESID 121 (V): CA 64.090 64.090 64.247 -0.157 RESID 121 (V): H 7.852 7.852 7.349 0.503 RESID 122 (D): N 120.225 120.225 121.193 -0.968 RESID 122 (D): HA 4.170 4.170 4.264 -0.094 RESID 122 (D): CA 54.901 54.901 57.356 -2.455 RESID 122 (D): H 7.882 7.882 8.178 -0.296 RESID 123 (E): N 119.175 119.175 118.677 0.498 RESID 123 (E): HA 3.796 3.796 4.032 -0.236 RESID 123 (E): CA 56.612 56.612 58.602 -1.990 RESID 123 (E): H 7.814 7.814 8.234 -0.420 RESID 124 (M): N 119.067 119.067 113.617 5.450 RESID 124 (M): HA 3.818 3.818 4.940 -1.122 RESID 124 (M): CA 56.905 56.905 57.855 -0.950 RESID 124 (M): H 7.431 7.431 8.139 -0.708 RESID 125 (I): N 118.171 118.171 120.674 -2.503 RESID 125 (I): HA 3.380 3.380 4.065 -0.685 RESID 125 (I): CA 60.131 60.131 62.301 -2.170 RESID 125 (I): H 7.710 7.710 8.043 -0.333 RESID 126 (R): N 117.910 117.910 116.532 1.378 RESID 126 (R): HA 3.883 3.883 4.177 -0.294 RESID 126 (R): CA 56.673 56.673 58.198 -1.525 RESID 126 (R): H 7.951 7.951 7.569 0.382 RESID 127 (E): N 117.507 117.507 117.313 0.194 RESID 127 (E): HA 3.861 3.861 4.310 -0.449 RESID 127 (E): CA 56.319 56.319 57.806 -1.487 RESID 127 (E): H 7.600 7.600 7.471 0.129 RESID 128 (A): N 116.595 116.595 121.467 -4.872 RESID 128 (A): HA 4.500 4.500 4.502 -0.002 RESID 128 (A): CA 48.205 48.205 51.660 -3.454 RESID 128 (A): H 7.171 7.171 7.569 -0.398 RESID 129 (D): N 118.048 118.048 122.041 -3.993 RESID 129 (D): HA 4.351 4.351 5.083 -0.732 RESID 129 (D): CA 51.822 51.822 54.237 -2.415 RESID 129 (D): H 7.830 7.830 7.804 0.026 RESID 130 (I): N 128.000 128.000 122.316 5.684 RESID 130 (I): HA 3.797 3.797 4.047 -0.250 RESID 130 (I): CA 60.522 60.522 61.229 -0.707 RESID 130 (I): H 8.140 8.140 8.314 -0.174 RESID 131 (D): N 116.678 116.678 119.444 -2.766 RESID 131 (D): HA 4.343 4.343 4.672 -0.329 RESID 131 (D): CA 51.187 51.187 54.959 -3.772 RESID 131 (D): H 8.188 8.188 8.137 0.051 RESID 132 (G): N 108.469 108.469 107.195 1.274 RESID 132 (G): CA 44.638 44.638 46.189 -1.551 RESID 132 (G): H 7.551 7.551 8.538 -0.987 RESID 133 (D): N 120.377 120.377 118.907 1.470 RESID 133 (D): HA 4.329 4.329 4.572 -0.243 RESID 133 (D): CA 50.942 50.942 52.357 -1.415 RESID 133 (D): H 8.211 8.211 7.987 0.224 RESID 134 (G): N 112.182 112.182 106.561 5.621 RESID 134 (G): CA 43.122 43.122 45.453 -2.331 RESID 134 (G): H 9.933 9.933 8.543 1.390 RESID 135 (Q): N 115.288 115.288 116.669 -1.381 RESID 135 (Q): HA 4.844 4.844 4.682 0.162 RESID 135 (Q): CA 50.454 50.454 53.674 -3.220 RESID 135 (Q): H 7.840 7.840 7.625 0.215 RESID 136 (V): N 125.238 125.238 116.125 9.113 RESID 136 (V): HA 5.139 5.139 5.051 0.088 RESID 136 (V): CA 58.713 58.713 59.271 -0.558 RESID 136 (V): H 8.977 8.977 8.358 0.619 RESID 137 (N): N 129.014 129.014 123.093 5.921 RESID 137 (N): HA 5.156 5.156 5.524 -0.368 RESID 137 (N): CA 48.352 48.352 52.148 -3.796 RESID 137 (N): H 9.391 9.391 9.059 0.332 RESID 138 (Y): N 118.562 118.562 119.948 -1.386 RESID 138 (Y): HA 4.277 4.277 4.618 -0.341 RESID 138 (Y): CA 59.669 59.669 61.465 -1.796 RESID 138 (Y): H 8.153 8.153 9.085 -0.932 RESID 139 (E): N 118.555 118.555 117.030 1.525 RESID 139 (E): HA 3.511 3.511 4.121 -0.610 RESID 139 (E): CA 57.540 57.540 59.135 -1.595 RESID 139 (E): H 7.985 7.985 8.873 -0.888 RESID 140 (E): N 119.774 119.774 117.385 2.389 RESID 140 (E): HA 3.774 3.774 4.235 -0.461 RESID 140 (E): CA 56.025 56.025 58.571 -2.546 RESID 140 (E): H 8.665 8.665 7.960 0.705 RESID 141 (F): N 124.147 124.147 115.501 8.646 RESID 141 (F): HA 3.627 3.627 4.676 -1.049 RESID 141 (F): CA 59.447 59.447 58.855 0.591 RESID 141 (F): H 8.520 8.520 7.521 0.999 RESID 142 (V): N 119.144 119.144 120.450 -1.306 RESID 142 (V): HA 2.947 2.947 2.797 0.150 RESID 142 (V): CA 64.432 64.432 65.317 -0.885 RESID 142 (V): H 8.642 8.642 6.217 2.425 RESID 143 (Q): N 120.173 120.173 116.849 3.324 RESID 143 (Q): HA 3.726 3.726 4.051 -0.325 RESID 143 (Q): CA 56.514 56.514 58.200 -1.686 RESID 143 (Q): H 7.795 7.795 7.849 -0.054 RESID 144 (M): N 118.573 118.573 117.391 1.182 RESID 144 (M): HA 3.832 3.832 4.347 -0.515 RESID 144 (M): CA 55.683 55.683 57.691 -2.008 RESID 144 (M): H 7.401 7.401 7.868 -0.467 RESID 145 (M): N 114.177 114.177 115.148 -0.971 RESID 145 (M): HA 3.905 3.905 4.366 -0.461 RESID 145 (M): CA 53.630 53.630 57.885 -4.255 RESID 145 (M): H 7.531 7.531 8.222 -0.691 RESID 146 (T): N 109.158 109.158 112.685 -3.527 RESID 146 (T): HA 4.587 4.587 4.315 0.272 RESID 146 (T): CA 59.251 59.251 64.028 -4.777 RESID 146 (T): H 7.587 7.587 7.617 -0.030 RESID 147 (A): N 126.868 126.868 125.524 1.344 RESID 147 (A): HA 4.095 4.095 4.449 -0.354 RESID 147 (A): CA 50.307 50.307 51.363 -1.056 RESID 147 (A): H 7.381 7.381 7.520 -0.139 N HA C CA CB H RESID 3 (Q): -0.227 -0.320 ----- -2.387 ----- 0.101 RESID 4 (L): -0.376 -0.141 ----- -2.652 ----- -0.100 RESID 5 (T): -5.157 -0.224 ----- -2.405 ----- 0.443 RESID 6 (E): 0.191 -0.129 ----- -2.243 ----- 0.084 RESID 7 (E): 0.369 -0.291 ----- -1.739 ----- 0.075 RESID 8 (Q): 2.732 -0.600 ----- -1.839 ----- -0.099 RESID 9 (I): -0.109 -0.285 ----- -0.084 ----- 0.315 RESID 10 (A): -0.912 -0.206 ----- -2.732 ----- -0.089 RESID 11 (E): 2.574 -0.320 ----- -1.535 ----- -0.950 RESID 12 (F): -0.273 0.179 ----- -3.516 ----- 0.800 RESID 13 (K): 4.714 -0.821 ----- -1.518 ----- 0.192 RESID 14 (E): -0.296 -0.114 ----- -2.784 ----- -0.397 RESID 15 (A): 1.770 -0.336 ----- -1.664 ----- -0.225 RESID 16 (F): -0.139 -1.435 ----- 0.238 ----- 1.163 RESID 17 (S): -1.727 -0.378 ----- -1.855 ----- -0.594 RESID 18 (L): 2.171 -0.237 ----- -2.110 ----- 0.013 RESID 19 (F): 0.572 -0.228 ----- -2.040 ----- -0.188 RESID 20 (D): -3.055 -0.236 ----- -4.847 ----- 0.273 RESID 21 (K): 2.613 -0.275 ----- -2.146 ----- -0.927 RESID 22 (D): -5.529 -0.271 ----- -3.712 ----- -0.361 RESID 23 (G): 0.939 ----- ----- -1.196 ----- -0.421 RESID 24 (D): 0.234 -0.267 ----- -3.711 ----- -0.121 RESID 25 (G): 4.532 ----- ----- -2.938 ----- 2.385 RESID 26 (T): -1.940 -0.583 ----- -4.132 ----- 0.483 RESID 27 (I): 5.970 0.101 ----- -1.352 ----- 1.310 RESID 28 (T): -0.509 0.205 ----- -4.169 ----- -0.129 RESID 29 (T): -7.348 -0.459 ----- -1.035 ----- 0.246 RESID 30 (K): 1.873 -0.212 ----- -1.880 ----- 0.191 RESID 31 (E): 3.146 -0.331 ----- -1.537 ----- 0.100 RESID 32 (L): -0.819 -0.182 ----- -2.680 ----- 0.820 RESID 33 (G): 0.288 ----- ----- -1.279 ----- -0.221 RESID 34 (T): 0.601 -0.322 ----- -1.259 ----- 0.349 RESID 35 (V): 0.488 ----- ----- ----- ----- -0.531 RESID 36 (M): -1.748 -0.240 ----- -2.372 ----- -0.201 RESID 37 (R): -1.435 0.698 ----- -3.263 ----- 0.451 RESID 38 (S): 5.397 -0.187 ----- -1.178 ----- -0.057 RESID 39 (L): -1.692 -0.084 ----- -4.940 ----- -0.443 RESID 40 (G): -1.395 ----- ----- -2.090 ----- -0.303 RESID 41 (Q): -3.974 0.004 ----- -3.672 ----- 0.062 RESID 42 (N): -5.939 0.085 ----- -1.565 ----- 0.223 RESID 44 (T): -1.146 0.133 ----- -4.497 ----- 0.611 RESID 45 (E): -1.184 -0.103 ----- -3.493 ----- -0.155 RESID 46 (A): -0.543 -0.389 ----- -2.138 ----- 0.045 RESID 47 (E): 0.412 -0.266 ----- -2.413 ----- -0.875 RESID 48 (L): 5.963 -0.662 ----- -1.442 ----- 0.341 RESID 49 (Q): -2.054 -0.186 ----- -2.241 ----- 0.228 RESID 50 (D): -0.555 -0.301 ----- -2.133 ----- 0.135 RESID 51 (M): 2.602 -0.355 ----- -0.533 ----- 0.211 RESID 52 (I): 0.890 -0.564 ----- -1.431 ----- 0.130 RESID 53 (N): -1.998 -0.296 ----- -2.639 ----- 0.583 RESID 54 (E): -0.849 -0.258 ----- -2.395 ----- -0.724 RESID 55 (V): -7.137 -0.343 ----- -4.009 ----- -0.416 RESID 56 (D): 0.216 0.210 ----- -4.212 ----- -0.334 RESID 57 (A): 7.127 -0.034 ----- -2.406 ----- -0.213 RESID 58 (D): -3.648 -0.166 ----- -3.722 ----- -0.238 RESID 59 (G): -0.039 ----- ----- -1.470 ----- -1.231 RESID 60 (N): 0.288 -0.393 ----- -2.695 ----- -0.060 RESID 61 (G): 5.939 ----- ----- -1.976 ----- 2.150 RESID 62 (T): -5.255 -0.086 ----- -4.633 ----- 0.121 RESID 63 (I): -2.902 0.073 ----- -2.384 ----- 0.848 RESID 64 (D): 1.487 -0.413 ----- -4.154 ----- 0.257 RESID 65 (F): -0.918 -0.492 ----- -1.850 ----- -0.043 RESID 67 (E): -0.516 -0.225 ----- -3.233 ----- -0.467 RESID 68 (F): 6.432 -0.559 ----- -0.746 ----- 1.414 RESID 69 (L): -0.214 0.044 ----- -2.102 ----- 1.570 RESID 70 (T): 3.204 -0.390 ----- -1.315 ----- 0.241 RESID 71 (M): 2.695 -0.650 ----- 0.309 ----- 0.130 RESID 72 (M): -0.079 -0.717 ----- -3.554 ----- 0.180 RESID 73 (A): -0.001 -0.404 ----- -1.682 ----- 0.692 RESID 74 (R): -2.287 -0.445 ----- -1.631 ----- -0.236 RESID 75 (K): -0.904 -0.425 ----- -2.952 ----- -0.422 RESID 76 (M): 0.935 -0.160 ----- -3.793 ----- 0.105 RESID 77 (K): 2.148 -0.012 ----- -3.385 ----- -0.301 RESID 78 (D): 0.539 -0.108 ----- -2.731 ----- -0.550 RESID 79 (T): 3.064 0.010 ----- -2.636 ----- 0.055 RESID 80 (D): 0.570 -0.721 ----- -3.793 ----- -0.199 RESID 81 (S): 0.549 -0.868 ----- -1.781 ----- -0.510 RESID 82 (E): 0.116 -0.243 ----- -2.873 ----- -0.262 RESID 83 (E): 2.236 -0.260 ----- -2.212 ----- -0.656 RESID 84 (E): -0.900 -0.644 ----- -1.209 ----- 0.081 RESID 85 (I): 1.342 -0.210 ----- -1.544 ----- 0.363 RESID 86 (R): 3.518 -0.469 ----- -1.361 ----- 0.359 RESID 87 (E): -1.123 -0.288 ----- -2.441 ----- -0.022 RESID 88 (A): -1.775 -0.229 ----- -2.624 ----- 0.054 RESID 89 (F): -0.467 -1.482 ----- -0.096 ----- 1.074 RESID 90 (R): -1.056 -0.309 ----- -2.401 ----- -0.738 RESID 91 (V): 0.799 -0.656 ----- -0.906 ----- -0.184 RESID 92 (F): -4.729 -0.308 ----- -1.740 ----- -0.774 RESID 93 (D): -2.299 -0.084 ----- -5.367 ----- 0.098 RESID 94 (K): 1.682 -0.356 ----- -2.257 ----- -0.800 RESID 95 (D): -2.636 -0.282 ----- -3.707 ----- -0.132 RESID 96 (G): -0.486 ----- ----- -1.710 ----- -0.675 RESID 97 (N): 1.677 -0.011 ----- -3.212 ----- 0.162 RESID 98 (G): 7.027 ----- ----- -2.782 ----- 2.455 RESID 99 (Y): 0.738 -0.920 ----- -1.179 ----- 0.519 RESID 100 (I): 2.618 0.132 ----- -1.955 ----- 1.807 RESID 101 (S): 1.098 0.298 ----- -5.780 ----- 0.274 RESID 102 (A): -5.304 -0.516 ----- -0.969 ----- 0.364 RESID 103 (A): -3.096 -0.267 ----- -2.433 ----- 0.366 RESID 104 (E): 3.005 -0.688 ----- -1.589 ----- -0.750 RESID 105 (L): 2.179 -0.535 ----- -0.715 ----- 0.676 RESID 106 (R): -1.272 -0.481 ----- -1.292 ----- 1.041 RESID 107 (H): 1.228 -0.504 ----- -2.836 ----- 0.100 RESID 108 (V): -1.762 -0.264 ----- -2.279 ----- 0.227 RESID 109 (M): 0.224 -0.150 ----- -3.809 ----- -0.065 RESID 110 (T): 1.036 -0.271 ----- -2.582 ----- 0.849 RESID 111 (N): 3.468 -0.285 ----- -2.596 ----- -0.450 RESID 112 (L): 1.751 -0.188 ----- -2.053 ----- 0.010 RESID 113 (G): 0.352 ----- ----- -2.258 ----- -0.207 RESID 114 (E): -0.160 -0.391 ----- -3.301 ----- 0.169 RESID 115 (K): 3.894 -0.173 ----- -3.602 ----- -0.042 RESID 116 (L): 4.210 -0.491 ----- -2.905 ----- 0.539 RESID 117 (T): 1.736 -0.048 ----- -2.176 ----- 1.066 RESID 118 (D): -0.152 -0.226 ----- -2.670 ----- -0.255 RESID 119 (E): 1.790 -0.100 ----- -2.155 ----- -0.107 RESID 120 (E): 3.194 -0.496 ----- -1.527 ----- -0.281 RESID 121 (V): 1.862 -0.494 ----- -0.157 ----- 0.503 RESID 122 (D): -0.968 -0.094 ----- -2.455 ----- -0.296 RESID 123 (E): 0.498 -0.236 ----- -1.990 ----- -0.420 RESID 124 (M): 5.450 -1.122 ----- -0.950 ----- -0.708 RESID 125 (I): -2.503 -0.685 ----- -2.170 ----- -0.333 RESID 126 (R): 1.378 -0.294 ----- -1.525 ----- 0.382 RESID 127 (E): 0.194 -0.449 ----- -1.487 ----- 0.129 RESID 128 (A): -4.872 -0.002 ----- -3.454 ----- -0.398 RESID 129 (D): -3.993 -0.732 ----- -2.415 ----- 0.026 RESID 130 (I): 5.684 -0.250 ----- -0.707 ----- -0.174 RESID 131 (D): -2.766 -0.329 ----- -3.772 ----- 0.051 RESID 132 (G): 1.274 ----- ----- -1.551 ----- -0.987 RESID 133 (D): 1.470 -0.243 ----- -1.415 ----- 0.224 RESID 134 (G): 5.621 ----- ----- -2.331 ----- 1.390 RESID 135 (Q): -1.381 0.162 ----- -3.220 ----- 0.215 RESID 136 (V): 9.113 0.088 ----- -0.558 ----- 0.619 RESID 137 (N): 5.921 -0.368 ----- -3.796 ----- 0.332 RESID 138 (Y): -1.386 -0.341 ----- -1.796 ----- -0.932 RESID 139 (E): 1.525 -0.610 ----- -1.595 ----- -0.888 RESID 140 (E): 2.389 -0.461 ----- -2.546 ----- 0.705 RESID 141 (F): 8.646 -1.049 ----- 0.591 ----- 0.999 RESID 142 (V): -1.306 0.150 ----- -0.885 ----- 2.425 RESID 143 (Q): 3.324 -0.325 ----- -1.686 ----- -0.054 RESID 144 (M): 1.182 -0.515 ----- -2.008 ----- -0.467 RESID 145 (M): -0.971 -0.461 ----- -4.255 ----- -0.691 RESID 146 (T): -3.527 0.272 ----- -4.777 ----- -0.030 RESID 147 (A): 1.344 -0.354 ----- -1.056 ----- -0.139 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 144 Average Difference: -0.459 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 154 Average Difference: 0.245 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.598 ppm Count: 143 Average Difference: 2.320 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 144 Average Difference: -0.101 +/- 0.662 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 120.056 0.293 RESID 2 (D): HA 4.585 4.585 4.700 -0.115 RESID 2 (D): CA 51.960 51.960 54.742 -2.782 RESID 2 (D): H 8.502 8.502 8.577 -0.075 RESID 3 (Q): N 119.648 119.648 119.908 -0.260 RESID 3 (Q): HA 4.212 4.212 4.579 -0.367 RESID 3 (Q): CA 52.735 52.735 55.219 -2.484 RESID 3 (Q): H 8.200 8.200 7.980 0.220 RESID 4 (L): N 123.025 123.025 123.592 -0.567 RESID 4 (L): HA 4.540 4.540 4.634 -0.094 RESID 4 (L): CA 51.658 51.658 54.807 -3.149 RESID 4 (L): H 8.181 8.181 8.384 -0.203 RESID 5 (T): N 112.894 112.894 115.370 -2.476 RESID 5 (T): HA 4.271 4.271 4.531 -0.260 RESID 5 (T): CA 57.687 57.687 59.918 -2.231 RESID 5 (T): H 8.615 8.615 8.047 0.568 RESID 6 (E): N 120.209 120.209 119.878 0.331 RESID 6 (E): HA 3.797 3.797 4.061 -0.264 RESID 6 (E): CA 57.247 57.247 59.839 -2.592 RESID 6 (E): H 8.882 8.882 8.766 0.116 RESID 7 (E): N 119.415 119.415 116.522 2.893 RESID 7 (E): HA 3.861 3.861 4.197 -0.336 RESID 7 (E): CA 57.198 57.198 58.545 -1.347 RESID 7 (E): H 8.545 8.545 8.521 0.024 RESID 8 (Q): N 119.809 119.809 118.237 1.572 RESID 8 (Q): HA 3.861 3.861 4.665 -0.804 RESID 8 (Q): CA 55.976 55.976 57.554 -1.579 RESID 8 (Q): H 7.587 7.587 7.713 -0.126 RESID 9 (I): N 119.415 119.415 120.290 -0.875 RESID 9 (I): HA 3.712 3.712 3.976 -0.264 RESID 9 (I): CA 63.796 63.796 64.166 -0.370 RESID 9 (I): H 8.268 8.268 7.874 0.394 RESID 10 (A): N 121.044 121.044 121.828 -0.784 RESID 10 (A): HA 3.925 3.925 4.123 -0.198 RESID 10 (A): CA 52.702 52.702 55.191 -2.490 RESID 10 (A): H 7.840 7.840 7.792 0.048 RESID 11 (E): N 119.113 119.113 116.887 2.226 RESID 11 (E): HA 3.949 3.949 4.261 -0.312 RESID 11 (E): CA 56.563 56.563 58.124 -1.561 RESID 11 (E): H 7.635 7.635 8.397 -0.762 RESID 12 (F): N 119.662 119.662 119.129 0.533 RESID 12 (F): HA 4.777 4.777 4.606 0.171 RESID 12 (F): CA 56.954 56.954 60.287 -3.333 RESID 12 (F): H 8.446 8.446 7.682 0.764 RESID 13 (K): N 123.557 123.557 119.453 4.104 RESID 13 (K): HA 3.903 3.903 4.658 -0.755 RESID 13 (K): CA 57.296 57.296 58.659 -1.363 RESID 13 (K): H 9.107 9.107 8.687 0.420 RESID 14 (E): N 119.239 119.239 119.545 -0.306 RESID 14 (E): HA 3.949 3.949 4.126 -0.177 RESID 14 (E): CA 56.465 56.465 59.095 -2.630 RESID 14 (E): H 7.652 7.652 7.813 -0.161 RESID 15 (A): N 122.048 122.048 119.326 2.722 RESID 15 (A): HA 3.993 3.993 4.413 -0.420 RESID 15 (A): CA 52.751 52.751 53.984 -1.233 RESID 15 (A): H 7.781 7.781 7.747 0.034 RESID 16 (F): N 118.962 118.962 119.445 -0.483 RESID 16 (F): HA 3.095 3.095 4.268 -1.173 RESID 16 (F): CA 59.544 59.544 60.093 -0.548 RESID 16 (F): H 8.767 8.767 8.154 0.613 RESID 17 (S): N 111.534 111.534 115.295 -3.761 RESID 17 (S): HA 3.883 3.883 4.485 -0.602 RESID 17 (S): CA 58.567 58.567 61.219 -2.652 RESID 17 (S): H 7.828 7.828 8.357 -0.529 RESID 18 (L): N 121.260 121.260 118.790 2.470 RESID 18 (L): HA 3.861 3.861 4.086 -0.225 RESID 18 (L): CA 54.608 54.608 56.835 -2.227 RESID 18 (L): H 7.240 7.240 7.661 -0.421 RESID 19 (F): N 114.235 114.235 113.552 0.683 RESID 19 (F): HA 3.963 3.963 4.291 -0.328 RESID 19 (F): CA 57.247 57.247 59.055 -1.808 RESID 19 (F): H 7.070 7.070 7.411 -0.341 RESID 20 (D): N 115.761 115.761 119.926 -4.165 RESID 20 (D): HA 4.343 4.343 5.197 -0.854 RESID 20 (D): CA 49.476 49.476 53.909 -4.433 RESID 20 (D): H 7.667 7.667 7.664 0.003 RESID 21 (K): N 124.906 124.906 125.154 -0.248 RESID 21 (K): HA 3.786 3.786 4.814 -1.028 RESID 21 (K): CA 56.025 56.025 57.859 -1.834 RESID 21 (K): H 7.548 7.548 8.631 -1.083 RESID 22 (D): N 113.609 113.609 116.804 -3.195 RESID 22 (D): HA 4.431 4.431 4.688 -0.257 RESID 22 (D): CA 49.965 49.965 53.645 -3.680 RESID 22 (D): H 7.952 7.952 7.828 0.124 RESID 23 (G): N 109.369 109.369 110.385 -1.016 RESID 23 (G): CA 44.442 44.442 45.950 -1.508 RESID 23 (G): H 7.602 7.602 8.309 -0.707 RESID 24 (D): N 120.643 120.643 120.720 -0.077 RESID 24 (D): HA 4.329 4.329 4.593 -0.264 RESID 24 (D): CA 51.040 51.040 55.256 -4.216 RESID 24 (D): H 8.266 8.266 8.134 0.132 RESID 25 (G): N 113.205 113.205 106.068 7.137 RESID 25 (G): CA 42.683 42.683 45.155 -2.472 RESID 25 (G): H 10.543 10.543 8.549 1.994 RESID 26 (T): N 112.852 112.852 113.902 -1.050 RESID 26 (T): HA 5.140 5.140 5.543 -0.403 RESID 26 (T): CA 56.954 56.954 60.413 -3.459 RESID 26 (T): H 8.020 8.020 7.586 0.434 RESID 27 (I): N 127.005 127.005 120.853 6.152 RESID 27 (I): HA 4.670 4.670 4.485 0.185 RESID 27 (I): CA 57.931 57.931 59.653 -1.722 RESID 27 (I): H 9.689 9.689 8.560 1.129 RESID 28 (T): N 116.439 116.439 117.900 -1.461 RESID 28 (T): HA 4.713 4.713 4.581 0.132 RESID 28 (T): CA 56.612 56.612 60.880 -4.268 RESID 28 (T): H 8.275 8.275 8.311 -0.036 RESID 29 (T): N 113.258 113.258 121.202 -7.944 RESID 29 (T): HA 3.612 3.612 4.107 -0.495 RESID 29 (T): CA 63.845 63.845 63.770 0.075 RESID 29 (T): H 9.057 9.057 8.854 0.203 RESID 30 (K): N 121.230 121.230 119.199 2.031 RESID 30 (K): HA 4.003 4.003 4.259 -0.256 RESID 30 (K): CA 56.465 56.465 58.038 -1.573 RESID 30 (K): H 7.578 7.578 7.428 0.150 RESID 31 (E): N 122.002 122.002 118.164 3.838 RESID 31 (E): HA 3.840 3.840 4.191 -0.351 RESID 31 (E): CA 57.149 57.149 58.092 -0.943 RESID 31 (E): H 7.712 7.712 7.456 0.256 RESID 32 (L): N 119.182 119.182 119.989 -0.807 RESID 32 (L): HA 3.925 3.925 4.157 -0.232 RESID 32 (L): CA 55.529 55.529 58.048 -2.519 RESID 32 (L): H 8.520 8.520 7.621 0.899 RESID 33 (G): N 103.688 103.688 103.541 0.147 RESID 33 (G): CA 45.664 45.664 47.043 -1.379 RESID 33 (G): H 8.384 8.384 8.778 -0.394 RESID 34 (T): N 117.399 117.399 117.469 -0.070 RESID 34 (T): HA 3.816 3.816 4.112 -0.296 RESID 34 (T): CA 64.285 64.285 65.693 -1.408 RESID 34 (T): H 7.928 7.928 7.566 0.362 RESID 35 (V): N 120.256 120.256 118.753 1.503 RESID 35 (V): H 7.091 7.091 7.370 -0.279 RESID 36 (M): N 117.757 117.757 118.764 -1.007 RESID 36 (M): HA 3.861 3.861 4.216 -0.355 RESID 36 (M): CA 57.101 57.101 57.158 -0.057 RESID 36 (M): H 8.321 8.321 8.274 0.047 RESID 37 (R): N 117.647 117.647 118.502 -0.855 RESID 37 (R): HA 4.654 4.654 4.027 0.627 RESID 37 (R): CA 56.172 56.172 59.073 -2.901 RESID 37 (R): H 8.236 8.236 8.203 0.033 RESID 38 (S): N 118.974 118.974 113.700 5.274 RESID 38 (S): HA 4.074 4.074 4.293 -0.219 RESID 38 (S): CA 59.251 59.251 59.739 -0.488 RESID 38 (S): H 7.874 7.874 7.786 0.088 RESID 39 (L): N 118.804 118.804 121.539 -2.735 RESID 39 (L): HA 4.074 4.074 4.030 0.044 RESID 39 (L): CA 51.333 51.333 55.953 -4.620 RESID 39 (L): H 7.258 7.258 7.540 -0.282 RESID 40 (G): N 104.887 104.887 105.352 -0.465 RESID 40 (G): CA 42.878 42.878 44.909 -2.031 RESID 40 (G): H 7.462 7.462 7.738 -0.276 RESID 41 (Q): N 118.032 118.032 121.665 -3.633 RESID 41 (Q): HA 4.390 4.390 4.421 -0.031 RESID 41 (Q): CA 51.187 51.187 54.717 -3.530 RESID 41 (Q): H 7.860 7.860 7.761 0.099 RESID 42 (N): N 115.627 115.627 123.165 -7.538 RESID 42 (N): HA 5.054 5.054 4.982 0.072 RESID 42 (N): CA 48.694 48.694 50.454 -1.760 RESID 42 (N): H 8.566 8.566 8.480 0.086 RESID 44 (T): N 113.553 113.553 113.863 -0.310 RESID 44 (T): HA 4.321 4.321 4.297 0.024 RESID 44 (T): CA 57.638 57.638 61.778 -4.140 RESID 44 (T): H 8.907 8.907 8.139 0.768 RESID 45 (E): N 120.447 120.447 120.900 -0.453 RESID 45 (E): HA 3.817 3.817 3.944 -0.127 RESID 45 (E): CA 57.101 57.101 60.065 -2.964 RESID 45 (E): H 8.654 8.654 8.843 -0.189 RESID 46 (A): N 120.615 120.615 120.997 -0.382 RESID 46 (A): HA 3.925 3.925 4.314 -0.389 RESID 46 (A): CA 52.311 52.311 54.431 -2.120 RESID 46 (A): H 8.137 8.137 8.074 0.063 RESID 47 (E): N 118.078 118.078 118.123 -0.045 RESID 47 (E): HA 3.876 3.876 4.154 -0.278 RESID 47 (E): CA 56.270 56.270 58.900 -2.630 RESID 47 (E): H 7.589 7.589 8.495 -0.906 RESID 48 (L): N 120.241 120.241 114.216 6.025 RESID 48 (L): HA 3.927 3.927 4.544 -0.617 RESID 48 (L): CA 55.048 55.048 56.812 -1.764 RESID 48 (L): H 7.868 7.868 7.454 0.414 RESID 49 (Q): N 117.939 117.939 118.356 -0.417 RESID 49 (Q): HA 3.901 3.901 4.159 -0.258 RESID 49 (Q): CA 55.732 55.732 57.537 -1.805 RESID 49 (Q): H 8.031 8.031 7.590 0.441 RESID 50 (D): N 119.284 119.284 119.847 -0.563 RESID 50 (D): HA 4.179 4.179 4.464 -0.285 RESID 50 (D): CA 54.706 54.706 56.524 -1.818 RESID 50 (D): H 8.010 8.010 7.748 0.262 RESID 51 (M): N 119.253 119.253 116.532 2.721 RESID 51 (M): HA 3.923 3.923 4.625 -0.702 RESID 51 (M): CA 56.563 56.563 58.380 -1.817 RESID 51 (M): H 7.609 7.609 7.464 0.145 RESID 52 (I): N 117.584 117.584 116.990 0.594 RESID 52 (I): HA 3.328 3.328 3.910 -0.582 RESID 52 (I): CA 61.890 61.890 63.417 -1.527 RESID 52 (I): H 7.514 7.514 7.457 0.057 RESID 53 (N): N 117.126 117.126 119.865 -2.739 RESID 53 (N): HA 4.222 4.222 4.456 -0.234 RESID 53 (N): CA 53.093 53.093 55.937 -2.844 RESID 53 (N): H 8.418 8.418 7.920 0.498 RESID 54 (E): N 116.395 116.395 116.940 -0.545 RESID 54 (E): HA 3.861 3.861 4.157 -0.296 RESID 54 (E): CA 56.123 56.123 58.678 -2.555 RESID 54 (E): H 7.460 7.460 8.524 -1.064 RESID 55 (V): N 108.622 108.622 115.627 -7.005 RESID 55 (V): HA 3.905 3.905 4.228 -0.323 RESID 55 (V): CA 58.176 58.176 62.041 -3.865 RESID 55 (V): H 7.044 7.044 7.415 -0.371 RESID 56 (D): N 121.492 121.492 122.027 -0.535 RESID 56 (D): HA 4.463 4.463 4.267 0.196 RESID 56 (D): CA 50.991 50.991 55.258 -4.268 RESID 56 (D): H 7.560 7.560 7.983 -0.423 RESID 57 (A): N 131.811 131.811 124.148 7.663 RESID 57 (A): HA 4.053 4.053 4.069 -0.016 RESID 57 (A): CA 51.480 51.480 53.648 -2.168 RESID 57 (A): H 8.359 8.359 8.504 -0.145 RESID 58 (D): N 113.609 113.609 117.062 -3.453 RESID 58 (D): HA 4.453 4.453 4.654 -0.201 RESID 58 (D): CA 49.916 49.916 53.829 -3.913 RESID 58 (D): H 7.978 7.978 8.252 -0.274 RESID 59 (G): N 108.143 108.143 108.634 -0.491 RESID 59 (G): CA 44.491 44.491 46.086 -1.595 RESID 59 (G): H 7.424 7.424 8.331 -0.907 RESID 60 (N): N 118.109 118.109 117.234 0.875 RESID 60 (N): HA 4.492 4.492 4.720 -0.228 RESID 60 (N): CA 49.769 49.769 53.209 -3.440 RESID 60 (N): H 7.916 7.916 8.334 -0.418 RESID 61 (G): N 113.247 113.247 107.144 6.103 RESID 61 (G): CA 42.878 42.878 44.971 -2.093 RESID 61 (G): H 10.485 10.485 8.395 2.090 RESID 62 (T): N 108.699 108.699 112.234 -3.535 RESID 62 (T): HA 4.606 4.606 5.034 -0.428 RESID 62 (T): CA 56.661 56.661 59.997 -3.336 RESID 62 (T): H 7.511 7.511 7.538 -0.027 RESID 63 (I): N 122.717 122.717 117.918 4.799 RESID 63 (I): HA 4.606 4.606 4.607 -0.001 RESID 63 (I): CA 57.101 57.101 59.678 -2.577 RESID 63 (I): H 8.732 8.732 8.152 0.580 RESID 64 (D): N 127.818 127.818 126.892 0.926 RESID 64 (D): HA 5.075 5.075 5.663 -0.588 RESID 64 (D): CA 49.378 49.378 54.450 -5.072 RESID 64 (D): H 8.707 8.707 8.574 0.133 RESID 65 (F): N 118.653 118.653 119.940 -1.287 RESID 65 (F): HA 3.861 3.861 4.958 -1.097 RESID 65 (F): CA 60.717 60.717 63.526 -2.809 RESID 65 (F): H 8.847 8.847 9.100 -0.253 RESID 67 (E): N 117.690 117.690 119.141 -1.451 RESID 67 (E): HA 3.861 3.861 3.964 -0.103 RESID 67 (E): CA 56.337 56.337 60.196 -3.859 RESID 67 (E): H 7.948 7.948 8.680 -0.732 RESID 68 (F): N 123.348 123.348 115.538 7.810 RESID 68 (F): HA 3.840 3.840 4.382 -0.542 RESID 68 (F): CA 58.727 58.727 59.256 -0.529 RESID 68 (F): H 8.760 8.760 7.357 1.403 RESID 69 (L): N 118.822 118.822 119.725 -0.903 RESID 69 (L): HA 3.801 3.801 3.848 -0.047 RESID 69 (L): CA 55.158 55.158 56.871 -1.713 RESID 69 (L): H 8.400 8.400 7.016 1.384 RESID 70 (T): N 116.379 116.379 114.427 1.952 RESID 70 (T): HA 3.641 3.641 4.049 -0.408 RESID 70 (T): CA 63.843 63.843 65.425 -1.582 RESID 70 (T): H 7.540 7.540 7.989 -0.450 RESID 71 (M): N 121.678 121.678 117.529 4.149 RESID 71 (M): HA 3.752 3.752 4.389 -0.637 RESID 71 (M): CA 56.303 56.303 58.156 -1.853 RESID 71 (M): H 7.721 7.721 7.421 0.300 RESID 72 (M): N 116.476 116.476 117.301 -0.825 RESID 72 (M): HA 3.774 3.774 4.508 -0.734 RESID 72 (M): CA 53.307 53.307 57.008 -3.700 RESID 72 (M): H 7.969 7.969 7.703 0.266 RESID 73 (A): N 121.540 121.540 121.943 -0.403 RESID 73 (A): HA 3.880 3.880 4.244 -0.364 RESID 73 (A): CA 52.095 52.095 54.136 -2.041 RESID 73 (A): H 8.059 8.059 7.556 0.503 RESID 74 (R): N 115.761 115.761 115.914 -0.153 RESID 74 (R): HA 3.883 3.883 4.329 -0.446 RESID 74 (R): CA 55.731 55.731 57.086 -1.355 RESID 74 (R): H 7.353 7.353 7.482 -0.129 RESID 75 (K): N 117.213 117.213 117.756 -0.543 RESID 75 (K): HA 3.905 3.905 4.291 -0.386 RESID 75 (K): CA 53.947 53.947 57.413 -3.466 RESID 75 (K): H 7.621 7.621 7.310 0.311 RESID 76 (M): N 117.986 117.986 117.102 0.884 RESID 76 (M): HA 4.212 4.212 4.211 0.001 RESID 76 (M): CA 53.947 53.947 58.431 -4.484 RESID 76 (M): H 7.779 7.779 7.723 0.056 RESID 77 (K): N 119.979 119.979 114.635 5.344 RESID 77 (K): HA 4.212 4.212 4.351 -0.139 RESID 77 (K): CA 54.283 54.283 57.288 -3.006 RESID 77 (K): H 7.646 7.646 8.256 -0.610 RESID 78 (D): N 119.333 119.333 120.029 -0.696 RESID 78 (D): HA 4.562 4.562 4.814 -0.252 RESID 78 (D): CA 52.061 52.061 54.482 -2.421 RESID 78 (D): H 8.007 8.007 8.397 -0.390 RESID 79 (T): N 112.721 112.721 110.416 2.305 RESID 79 (T): HA 4.625 4.625 4.613 0.012 RESID 79 (T): CA 59.030 59.030 61.568 -2.538 RESID 79 (T): H 7.590 7.590 7.687 -0.097 RESID 80 (D): N 122.829 122.829 122.536 0.293 RESID 80 (D): HA 4.180 4.180 4.796 -0.616 RESID 80 (D): CA 50.850 50.850 54.286 -3.436 RESID 80 (D): H 8.349 8.349 8.333 0.016 RESID 81 (S): N 117.571 117.571 116.544 1.027 RESID 81 (S): HA 3.861 3.861 4.729 -0.868 RESID 81 (S): CA 57.717 57.717 59.390 -1.673 RESID 81 (S): H 8.235 8.235 8.750 -0.515 RESID 82 (E): N 121.904 121.904 123.084 -1.180 RESID 82 (E): HA 3.883 3.883 4.001 -0.118 RESID 82 (E): CA 56.707 56.707 59.774 -3.067 RESID 82 (E): H 8.372 8.372 8.586 -0.214 RESID 83 (E): N 119.340 119.340 117.501 1.839 RESID 83 (E): HA 3.883 3.883 4.122 -0.239 RESID 83 (E): CA 56.606 56.606 58.805 -2.199 RESID 83 (E): H 8.036 8.036 7.859 0.177 RESID 84 (E): N 118.279 118.279 119.484 -1.205 RESID 84 (E): HA 3.871 3.871 4.312 -0.441 RESID 84 (E): CA 56.606 56.606 58.946 -2.340 RESID 84 (E): H 8.153 8.153 8.156 -0.003 RESID 85 (I): N 120.905 120.905 119.549 1.356 RESID 85 (I): HA 3.584 3.584 3.800 -0.216 RESID 85 (I): CA 63.439 63.439 64.228 -0.789 RESID 85 (I): H 7.910 7.910 7.823 0.087 RESID 86 (R): N 121.722 121.722 118.258 3.464 RESID 86 (R): HA 3.927 3.927 4.097 -0.170 RESID 86 (R): CA 57.515 57.515 59.079 -1.564 RESID 86 (R): H 8.227 8.227 7.584 0.643 RESID 87 (E): N 118.369 118.369 120.576 -2.207 RESID 87 (E): HA 3.861 3.861 4.055 -0.194 RESID 87 (E): CA 56.606 56.606 59.370 -2.764 RESID 87 (E): H 8.156 8.156 7.703 0.453 RESID 88 (A): N 120.389 120.389 121.887 -1.498 RESID 88 (A): HA 3.949 3.949 4.461 -0.512 RESID 88 (A): CA 52.263 52.263 55.550 -3.287 RESID 88 (A): H 7.884 7.884 8.183 -0.299 RESID 89 (F): N 118.191 118.191 117.490 0.701 RESID 89 (F): HA 3.115 3.115 4.663 -1.548 RESID 89 (F): CA 59.703 59.703 60.389 -0.686 RESID 89 (F): H 8.446 8.446 7.370 1.076 RESID 90 (R): N 116.070 116.070 117.650 -1.580 RESID 90 (R): HA 3.905 3.905 4.110 -0.205 RESID 90 (R): CA 56.168 56.168 58.541 -2.373 RESID 90 (R): H 7.762 7.762 7.452 0.310 RESID 91 (V): N 118.202 118.202 118.515 -0.313 RESID 91 (V): HA 3.243 3.243 3.860 -0.617 RESID 91 (V): CA 63.357 63.357 64.707 -1.350 RESID 91 (V): H 7.229 7.229 8.053 -0.824 RESID 92 (F): N 113.143 113.143 116.258 -3.115 RESID 92 (F): HA 3.967 3.967 4.202 -0.235 RESID 92 (F): CA 58.029 58.029 60.803 -2.774 RESID 92 (F): H 6.690 6.690 7.833 -1.143 RESID 93 (D): N 116.549 116.549 118.173 -1.624 RESID 93 (D): HA 4.436 4.436 4.532 -0.096 RESID 93 (D): CA 49.525 49.525 54.990 -5.465 RESID 93 (D): H 7.860 7.860 7.825 0.035 RESID 94 (K): N 125.339 125.339 123.157 2.182 RESID 94 (K): HA 3.776 3.776 4.144 -0.368 RESID 94 (K): CA 55.976 55.976 58.500 -2.524 RESID 94 (K): H 7.595 7.595 8.111 -0.516 RESID 95 (D): N 114.015 114.015 118.362 -4.347 RESID 95 (D): HA 4.415 4.415 4.580 -0.165 RESID 95 (D): CA 50.307 50.307 53.767 -3.460 RESID 95 (D): H 8.091 8.091 8.212 -0.121 RESID 96 (G): N 109.044 109.044 108.059 0.985 RESID 96 (G): CA 44.344 44.344 45.689 -1.345 RESID 96 (G): H 7.659 7.659 8.242 -0.583 RESID 97 (N): N 119.575 119.575 117.110 2.465 RESID 97 (N): HA 4.500 4.500 4.566 -0.066 RESID 97 (N): CA 49.916 49.916 52.853 -2.937 RESID 97 (N): H 8.243 8.243 8.130 0.113 RESID 98 (G): N 112.392 112.392 107.510 4.882 RESID 98 (G): CA 42.292 42.292 45.450 -3.158 RESID 98 (G): H 10.445 10.445 7.653 2.792 RESID 99 (Y): N 116.256 116.256 116.536 -0.280 RESID 99 (Y): HA 4.841 4.841 5.916 -1.075 RESID 99 (Y): CA 53.582 53.582 54.371 -0.789 RESID 99 (Y): H 7.568 7.568 6.955 0.613 RESID 100 (I): N 127.103 127.103 123.582 3.521 RESID 100 (I): HA 4.457 4.457 4.392 0.065 RESID 100 (I): CA 58.616 58.616 60.541 -1.925 RESID 100 (I): H 9.957 9.957 8.691 1.266 RESID 101 (S): N 123.768 123.768 122.595 1.173 RESID 101 (S): HA 4.711 4.711 4.640 0.071 RESID 101 (S): CA 52.897 52.897 56.734 -3.837 RESID 101 (S): H 8.845 8.845 8.386 0.459 RESID 102 (A): N 122.940 122.940 127.783 -4.843 RESID 102 (A): HA 3.733 3.733 4.381 -0.648 RESID 102 (A): CA 53.093 53.093 54.482 -1.389 RESID 102 (A): H 9.185 9.185 8.955 0.230 RESID 103 (A): N 118.443 118.443 120.933 -2.490 RESID 103 (A): HA 3.861 3.861 3.996 -0.135 RESID 103 (A): CA 52.409 52.409 55.561 -3.152 RESID 103 (A): H 8.132 8.132 7.751 0.381 RESID 104 (E): N 120.268 120.268 116.224 4.044 RESID 104 (E): HA 3.839 3.839 4.019 -0.180 RESID 104 (E): CA 56.563 56.563 58.864 -2.301 RESID 104 (E): H 7.782 7.782 8.142 -0.360 RESID 105 (L): N 121.501 121.501 121.165 0.336 RESID 105 (L): HA 3.962 3.962 4.126 -0.164 RESID 105 (L): CA 55.732 55.732 58.089 -2.357 RESID 105 (L): H 8.231 8.231 7.346 0.885 RESID 106 (R): N 118.625 118.625 117.733 0.892 RESID 106 (R): HA 3.861 3.861 4.067 -0.206 RESID 106 (R): CA 57.345 57.345 57.357 -0.012 RESID 106 (R): H 8.774 8.774 7.809 0.965 RESID 107 (H): N 119.052 119.052 119.996 -0.944 RESID 107 (H): HA 3.876 3.876 4.168 -0.292 RESID 107 (H): CA 56.807 56.807 60.010 -3.203 RESID 107 (H): H 7.946 7.946 7.553 0.393 RESID 108 (V): N 119.160 119.160 116.972 2.188 RESID 108 (V): HA 3.442 3.442 3.937 -0.495 RESID 108 (V): CA 64.285 64.285 63.872 0.413 RESID 108 (V): H 7.713 7.713 8.034 -0.321 RESID 109 (M): N 115.318 115.318 120.006 -4.688 RESID 109 (M): HA 4.139 4.139 4.195 -0.056 RESID 109 (M): CA 54.461 54.461 57.464 -3.003 RESID 109 (M): H 8.130 8.130 7.979 0.151 RESID 110 (T): N 116.846 116.846 115.512 1.334 RESID 110 (T): HA 3.879 3.879 4.038 -0.159 RESID 110 (T): CA 63.845 63.845 65.691 -1.846 RESID 110 (T): H 8.515 8.515 8.077 0.438 RESID 111 (N): N 123.887 123.887 119.238 4.649 RESID 111 (N): HA 4.202 4.202 4.611 -0.409 RESID 111 (N): CA 53.093 53.093 55.302 -2.209 RESID 111 (N): H 7.877 7.877 7.893 -0.016 RESID 112 (L): N 118.372 118.372 117.833 0.539 RESID 112 (L): HA 4.124 4.124 4.364 -0.240 RESID 112 (L): CA 52.653 52.653 55.641 -2.988 RESID 112 (L): H 7.672 7.672 7.365 0.307 RESID 113 (G): N 106.860 106.860 103.169 3.691 RESID 113 (G): CA 42.536 42.536 44.415 -1.879 RESID 113 (G): H 7.704 7.704 7.618 0.086 RESID 114 (E): N 120.133 120.133 119.552 0.581 RESID 114 (E): HA 4.168 4.168 4.611 -0.443 RESID 114 (E): CA 52.067 52.067 55.430 -3.363 RESID 114 (E): H 7.871 7.871 7.665 0.206 RESID 115 (K): N 124.987 124.987 119.139 5.848 RESID 115 (K): HA 4.223 4.223 4.226 -0.003 RESID 115 (K): CA 52.848 52.848 55.904 -3.056 RESID 115 (K): H 8.494 8.494 8.293 0.202 RESID 116 (L): N 124.868 124.868 120.886 3.982 RESID 116 (L): HA 4.244 4.244 4.162 0.082 RESID 116 (L): CA 51.089 51.089 55.599 -4.510 RESID 116 (L): H 7.978 7.978 8.380 -0.402 RESID 117 (T): N 114.337 114.337 110.599 3.738 RESID 117 (T): HA 4.611 4.611 4.446 0.165 RESID 117 (T): CA 57.834 57.834 60.096 -2.262 RESID 117 (T): H 9.129 9.129 8.004 1.125 RESID 118 (D): N 120.881 120.881 118.694 2.187 RESID 118 (D): HA 4.031 4.031 3.942 0.089 RESID 118 (D): CA 55.243 55.243 57.025 -1.782 RESID 118 (D): H 8.767 8.767 8.711 0.056 RESID 119 (E): N 119.298 119.298 119.122 0.176 RESID 119 (E): HA 3.927 3.927 4.187 -0.260 RESID 119 (E): CA 57.149 57.149 58.337 -1.188 RESID 119 (E): H 8.521 8.521 7.685 0.836 RESID 120 (E): N 120.118 120.118 119.602 0.516 RESID 120 (E): HA 3.847 3.847 4.365 -0.518 RESID 120 (E): CA 56.319 56.319 57.139 -0.820 RESID 120 (E): H 7.577 7.577 7.775 -0.198 RESID 121 (V): N 122.079 122.079 120.283 1.796 RESID 121 (V): HA 3.423 3.423 3.605 -0.182 RESID 121 (V): CA 64.090 64.090 67.443 -3.353 RESID 121 (V): H 7.852 7.852 8.502 -0.650 RESID 122 (D): N 120.225 120.225 117.987 2.238 RESID 122 (D): HA 4.170 4.170 4.272 -0.102 RESID 122 (D): CA 54.901 54.901 56.849 -1.948 RESID 122 (D): H 7.882 7.882 8.738 -0.856 RESID 123 (E): N 119.175 119.175 119.311 -0.136 RESID 123 (E): HA 3.796 3.796 4.082 -0.286 RESID 123 (E): CA 56.612 56.612 58.287 -1.675 RESID 123 (E): H 7.814 7.814 8.114 -0.300 RESID 124 (M): N 119.067 119.067 115.248 3.819 RESID 124 (M): HA 3.818 3.818 4.361 -0.543 RESID 124 (M): CA 56.905 56.905 55.880 1.025 RESID 124 (M): H 7.431 7.431 8.268 -0.837 RESID 125 (I): N 118.171 118.171 115.912 2.259 RESID 125 (I): HA 3.380 3.380 3.947 -0.567 RESID 125 (I): CA 60.131 60.131 63.770 -3.639 RESID 125 (I): H 7.710 7.710 7.409 0.301 RESID 126 (R): N 117.910 117.910 119.711 -1.801 RESID 126 (R): HA 3.883 3.883 4.212 -0.329 RESID 126 (R): CA 56.673 56.673 58.956 -2.283 RESID 126 (R): H 7.951 7.951 7.553 0.398 RESID 127 (E): N 117.507 117.507 118.351 -0.844 RESID 127 (E): HA 3.861 3.861 4.149 -0.288 RESID 127 (E): CA 56.319 56.319 58.921 -2.602 RESID 127 (E): H 7.600 7.600 8.323 -0.723 RESID 128 (A): N 116.595 116.595 120.714 -4.119 RESID 128 (A): HA 4.500 4.500 4.560 -0.060 RESID 128 (A): CA 48.205 48.205 50.859 -2.654 RESID 128 (A): H 7.171 7.171 7.446 -0.275 RESID 129 (D): N 118.048 118.048 119.551 -1.503 RESID 129 (D): HA 4.351 4.351 4.470 -0.119 RESID 129 (D): CA 51.822 51.822 54.398 -2.576 RESID 129 (D): H 7.830 7.830 7.913 -0.083 RESID 130 (I): N 128.000 128.000 121.813 6.187 RESID 130 (I): HA 3.797 3.797 4.084 -0.287 RESID 130 (I): CA 60.522 60.522 62.201 -1.679 RESID 130 (I): H 8.140 8.140 7.871 0.269 RESID 131 (D): N 116.678 116.678 121.703 -5.025 RESID 131 (D): HA 4.343 4.343 4.550 -0.207 RESID 131 (D): CA 51.187 51.187 55.135 -3.948 RESID 131 (D): H 8.188 8.188 7.759 0.429 RESID 132 (G): N 108.469 108.469 106.868 1.601 RESID 132 (G): CA 44.638 44.638 45.834 -1.196 RESID 132 (G): H 7.551 7.551 8.680 -1.129 RESID 133 (D): N 120.377 120.377 120.564 -0.187 RESID 133 (D): HA 4.329 4.329 4.700 -0.371 RESID 133 (D): CA 50.942 50.942 53.561 -2.619 RESID 133 (D): H 8.211 8.211 8.236 -0.025 RESID 134 (G): N 112.182 112.182 107.323 4.859 RESID 134 (G): CA 43.122 43.122 45.090 -1.968 RESID 134 (G): H 9.933 9.933 8.233 1.700 RESID 135 (Q): N 115.288 115.288 117.506 -2.218 RESID 135 (Q): HA 4.844 4.844 4.631 0.213 RESID 135 (Q): CA 50.454 50.454 53.741 -3.287 RESID 135 (Q): H 7.840 7.840 7.560 0.280 RESID 136 (V): N 125.238 125.238 115.937 9.301 RESID 136 (V): HA 5.139 5.139 4.481 0.658 RESID 136 (V): CA 58.713 58.713 59.666 -0.953 RESID 136 (V): H 8.977 8.977 7.998 0.979 RESID 137 (N): N 129.014 129.014 124.734 4.280 RESID 137 (N): HA 5.156 5.156 5.600 -0.444 RESID 137 (N): CA 48.352 48.352 51.974 -3.622 RESID 137 (N): H 9.391 9.391 8.545 0.846 RESID 138 (Y): N 118.562 118.562 120.888 -2.326 RESID 138 (Y): HA 4.277 4.277 4.385 -0.108 RESID 138 (Y): CA 59.669 59.669 62.208 -2.538 RESID 138 (Y): H 8.153 8.153 9.013 -0.860 RESID 139 (E): N 118.555 118.555 118.335 0.220 RESID 139 (E): HA 3.511 3.511 4.063 -0.552 RESID 139 (E): CA 57.540 57.540 59.324 -1.784 RESID 139 (E): H 7.985 7.985 8.486 -0.501 RESID 140 (E): N 119.774 119.774 120.025 -0.251 RESID 140 (E): HA 3.774 3.774 4.033 -0.259 RESID 140 (E): CA 56.025 56.025 59.291 -3.266 RESID 140 (E): H 8.665 8.665 8.323 0.342 RESID 141 (F): N 124.147 124.147 117.875 6.272 RESID 141 (F): HA 3.627 3.627 4.166 -0.539 RESID 141 (F): CA 59.447 59.447 61.586 -2.139 RESID 141 (F): H 8.520 8.520 7.642 0.878 RESID 142 (V): N 119.144 119.144 118.276 0.868 RESID 142 (V): HA 2.947 2.947 3.822 -0.875 RESID 142 (V): CA 64.432 64.432 64.501 -0.070 RESID 142 (V): H 8.642 8.642 7.851 0.791 RESID 143 (Q): N 120.173 120.173 119.297 0.876 RESID 143 (Q): HA 3.726 3.726 4.155 -0.429 RESID 143 (Q): CA 56.514 56.514 58.655 -2.141 RESID 143 (Q): H 7.795 7.795 8.165 -0.370 RESID 144 (M): N 118.573 118.573 116.211 2.362 RESID 144 (M): HA 3.832 3.832 4.384 -0.552 RESID 144 (M): CA 55.683 55.683 56.422 -0.740 RESID 144 (M): H 7.401 7.401 7.721 -0.320 RESID 145 (M): N 114.177 114.177 117.108 -2.931 RESID 145 (M): HA 3.905 3.905 4.489 -0.584 RESID 145 (M): CA 53.630 53.630 57.755 -4.125 RESID 145 (M): H 7.531 7.531 7.768 -0.237 RESID 146 (T): N 109.158 109.158 112.520 -3.362 RESID 146 (T): HA 4.587 4.587 4.384 0.203 RESID 146 (T): CA 59.251 59.251 64.192 -4.941 RESID 146 (T): H 7.587 7.587 7.532 0.055 RESID 147 (A): N 126.868 126.868 124.291 2.577 RESID 147 (A): HA 4.095 4.095 4.407 -0.312 RESID 147 (A): CA 50.307 50.307 52.087 -1.780 RESID 147 (A): H 7.381 7.381 7.553 -0.172 N HA C CA CB H RESID 3 (Q): -0.260 -0.367 ----- -2.484 ----- 0.220 RESID 4 (L): -0.567 -0.094 ----- -3.149 ----- -0.203 RESID 5 (T): -2.476 -0.260 ----- -2.231 ----- 0.568 RESID 6 (E): 0.331 -0.264 ----- -2.592 ----- 0.116 RESID 7 (E): 2.893 -0.336 ----- -1.347 ----- 0.024 RESID 8 (Q): 1.572 -0.804 ----- -1.579 ----- -0.126 RESID 9 (I): -0.875 -0.264 ----- -0.370 ----- 0.394 RESID 10 (A): -0.784 -0.198 ----- -2.490 ----- 0.048 RESID 11 (E): 2.226 -0.312 ----- -1.561 ----- -0.762 RESID 12 (F): 0.533 0.171 ----- -3.333 ----- 0.764 RESID 13 (K): 4.104 -0.755 ----- -1.363 ----- 0.420 RESID 14 (E): -0.306 -0.177 ----- -2.630 ----- -0.161 RESID 15 (A): 2.722 -0.420 ----- -1.233 ----- 0.034 RESID 16 (F): -0.483 -1.173 ----- -0.548 ----- 0.613 RESID 17 (S): -3.761 -0.602 ----- -2.652 ----- -0.529 RESID 18 (L): 2.470 -0.225 ----- -2.227 ----- -0.421 RESID 19 (F): 0.683 -0.328 ----- -1.808 ----- -0.341 RESID 20 (D): -4.165 -0.854 ----- -4.433 ----- 0.003 RESID 21 (K): -0.248 -1.028 ----- -1.834 ----- -1.083 RESID 22 (D): -3.195 -0.257 ----- -3.680 ----- 0.124 RESID 23 (G): -1.016 ----- ----- -1.508 ----- -0.707 RESID 24 (D): -0.077 -0.264 ----- -4.216 ----- 0.132 RESID 25 (G): 7.137 ----- ----- -2.472 ----- 1.994 RESID 26 (T): -1.050 -0.403 ----- -3.459 ----- 0.434 RESID 27 (I): 6.152 0.185 ----- -1.722 ----- 1.129 RESID 28 (T): -1.461 0.132 ----- -4.268 ----- -0.036 RESID 29 (T): -7.944 -0.495 ----- 0.075 ----- 0.203 RESID 30 (K): 2.031 -0.256 ----- -1.573 ----- 0.150 RESID 31 (E): 3.838 -0.351 ----- -0.943 ----- 0.256 RESID 32 (L): -0.807 -0.232 ----- -2.519 ----- 0.899 RESID 33 (G): 0.147 ----- ----- -1.379 ----- -0.394 RESID 34 (T): -0.070 -0.296 ----- -1.408 ----- 0.362 RESID 35 (V): 1.503 ----- ----- ----- ----- -0.279 RESID 36 (M): -1.007 -0.355 ----- -0.057 ----- 0.047 RESID 37 (R): -0.855 0.627 ----- -2.901 ----- 0.033 RESID 38 (S): 5.274 -0.219 ----- -0.488 ----- 0.088 RESID 39 (L): -2.735 0.044 ----- -4.620 ----- -0.282 RESID 40 (G): -0.465 ----- ----- -2.031 ----- -0.276 RESID 41 (Q): -3.633 -0.031 ----- -3.530 ----- 0.099 RESID 42 (N): -7.538 0.072 ----- -1.760 ----- 0.086 RESID 44 (T): -0.310 0.024 ----- -4.140 ----- 0.768 RESID 45 (E): -0.453 -0.127 ----- -2.964 ----- -0.189 RESID 46 (A): -0.382 -0.389 ----- -2.120 ----- 0.063 RESID 47 (E): -0.045 -0.278 ----- -2.630 ----- -0.906 RESID 48 (L): 6.025 -0.617 ----- -1.764 ----- 0.414 RESID 49 (Q): -0.417 -0.258 ----- -1.805 ----- 0.441 RESID 50 (D): -0.563 -0.285 ----- -1.818 ----- 0.262 RESID 51 (M): 2.721 -0.702 ----- -1.817 ----- 0.145 RESID 52 (I): 0.594 -0.582 ----- -1.527 ----- 0.057 RESID 53 (N): -2.739 -0.234 ----- -2.844 ----- 0.498 RESID 54 (E): -0.545 -0.296 ----- -2.555 ----- -1.064 RESID 55 (V): -7.005 -0.323 ----- -3.865 ----- -0.371 RESID 56 (D): -0.535 0.196 ----- -4.268 ----- -0.423 RESID 57 (A): 7.663 -0.016 ----- -2.168 ----- -0.145 RESID 58 (D): -3.453 -0.201 ----- -3.913 ----- -0.274 RESID 59 (G): -0.491 ----- ----- -1.595 ----- -0.907 RESID 60 (N): 0.875 -0.228 ----- -3.440 ----- -0.418 RESID 61 (G): 6.103 ----- ----- -2.093 ----- 2.090 RESID 62 (T): -3.535 -0.428 ----- -3.336 ----- -0.027 RESID 63 (I): 4.799 -0.001 ----- -2.577 ----- 0.580 RESID 64 (D): 0.926 -0.588 ----- -5.072 ----- 0.133 RESID 65 (F): -1.287 -1.097 ----- -2.809 ----- -0.253 RESID 67 (E): -1.451 -0.103 ----- -3.859 ----- -0.732 RESID 68 (F): 7.810 -0.542 ----- -0.529 ----- 1.403 RESID 69 (L): -0.903 -0.047 ----- -1.713 ----- 1.384 RESID 70 (T): 1.952 -0.408 ----- -1.582 ----- -0.450 RESID 71 (M): 4.149 -0.637 ----- -1.853 ----- 0.300 RESID 72 (M): -0.825 -0.734 ----- -3.700 ----- 0.266 RESID 73 (A): -0.403 -0.364 ----- -2.041 ----- 0.503 RESID 74 (R): -0.153 -0.446 ----- -1.355 ----- -0.129 RESID 75 (K): -0.543 -0.386 ----- -3.466 ----- 0.311 RESID 76 (M): 0.884 0.001 ----- -4.484 ----- 0.056 RESID 77 (K): 5.344 -0.139 ----- -3.006 ----- -0.610 RESID 78 (D): -0.696 -0.252 ----- -2.421 ----- -0.390 RESID 79 (T): 2.305 0.012 ----- -2.538 ----- -0.097 RESID 80 (D): 0.293 -0.616 ----- -3.436 ----- 0.016 RESID 81 (S): 1.027 -0.868 ----- -1.673 ----- -0.515 RESID 82 (E): -1.180 -0.118 ----- -3.067 ----- -0.214 RESID 83 (E): 1.839 -0.239 ----- -2.199 ----- 0.177 RESID 84 (E): -1.205 -0.441 ----- -2.340 ----- -0.003 RESID 85 (I): 1.356 -0.216 ----- -0.789 ----- 0.087 RESID 86 (R): 3.464 -0.170 ----- -1.564 ----- 0.643 RESID 87 (E): -2.207 -0.194 ----- -2.764 ----- 0.453 RESID 88 (A): -1.498 -0.512 ----- -3.287 ----- -0.299 RESID 89 (F): 0.701 -1.548 ----- -0.686 ----- 1.076 RESID 90 (R): -1.580 -0.205 ----- -2.373 ----- 0.310 RESID 91 (V): -0.313 -0.617 ----- -1.350 ----- -0.824 RESID 92 (F): -3.115 -0.235 ----- -2.774 ----- -1.143 RESID 93 (D): -1.624 -0.096 ----- -5.465 ----- 0.035 RESID 94 (K): 2.182 -0.368 ----- -2.524 ----- -0.516 RESID 95 (D): -4.347 -0.165 ----- -3.460 ----- -0.121 RESID 96 (G): 0.985 ----- ----- -1.345 ----- -0.583 RESID 97 (N): 2.465 -0.066 ----- -2.937 ----- 0.113 RESID 98 (G): 4.882 ----- ----- -3.158 ----- 2.792 RESID 99 (Y): -0.280 -1.075 ----- -0.789 ----- 0.613 RESID 100 (I): 3.521 0.065 ----- -1.925 ----- 1.266 RESID 101 (S): 1.173 0.071 ----- -3.837 ----- 0.459 RESID 102 (A): -4.843 -0.648 ----- -1.389 ----- 0.230 RESID 103 (A): -2.490 -0.135 ----- -3.152 ----- 0.381 RESID 104 (E): 4.044 -0.180 ----- -2.301 ----- -0.360 RESID 105 (L): 0.336 -0.164 ----- -2.357 ----- 0.885 RESID 106 (R): 0.892 -0.206 ----- -0.012 ----- 0.965 RESID 107 (H): -0.944 -0.292 ----- -3.203 ----- 0.393 RESID 108 (V): 2.188 -0.495 ----- 0.413 ----- -0.321 RESID 109 (M): -4.688 -0.056 ----- -3.003 ----- 0.151 RESID 110 (T): 1.334 -0.159 ----- -1.846 ----- 0.438 RESID 111 (N): 4.649 -0.409 ----- -2.209 ----- -0.016 RESID 112 (L): 0.539 -0.240 ----- -2.988 ----- 0.307 RESID 113 (G): 3.691 ----- ----- -1.879 ----- 0.086 RESID 114 (E): 0.581 -0.443 ----- -3.363 ----- 0.206 RESID 115 (K): 5.848 -0.003 ----- -3.056 ----- 0.202 RESID 116 (L): 3.982 0.082 ----- -4.510 ----- -0.402 RESID 117 (T): 3.738 0.165 ----- -2.262 ----- 1.125 RESID 118 (D): 2.187 0.089 ----- -1.782 ----- 0.056 RESID 119 (E): 0.176 -0.260 ----- -1.188 ----- 0.836 RESID 120 (E): 0.516 -0.518 ----- -0.820 ----- -0.198 RESID 121 (V): 1.796 -0.182 ----- -3.353 ----- -0.650 RESID 122 (D): 2.238 -0.102 ----- -1.948 ----- -0.856 RESID 123 (E): -0.136 -0.286 ----- -1.675 ----- -0.300 RESID 124 (M): 3.819 -0.543 ----- 1.025 ----- -0.837 RESID 125 (I): 2.259 -0.567 ----- -3.639 ----- 0.301 RESID 126 (R): -1.801 -0.329 ----- -2.283 ----- 0.398 RESID 127 (E): -0.844 -0.288 ----- -2.602 ----- -0.723 RESID 128 (A): -4.119 -0.060 ----- -2.654 ----- -0.275 RESID 129 (D): -1.503 -0.119 ----- -2.576 ----- -0.083 RESID 130 (I): 6.187 -0.287 ----- -1.679 ----- 0.269 RESID 131 (D): -5.025 -0.207 ----- -3.948 ----- 0.429 RESID 132 (G): 1.601 ----- ----- -1.196 ----- -1.129 RESID 133 (D): -0.187 -0.371 ----- -2.619 ----- -0.025 RESID 134 (G): 4.859 ----- ----- -1.968 ----- 1.700 RESID 135 (Q): -2.218 0.213 ----- -3.287 ----- 0.280 RESID 136 (V): 9.301 0.658 ----- -0.953 ----- 0.979 RESID 137 (N): 4.280 -0.444 ----- -3.622 ----- 0.846 RESID 138 (Y): -2.326 -0.108 ----- -2.538 ----- -0.860 RESID 139 (E): 0.220 -0.552 ----- -1.784 ----- -0.501 RESID 140 (E): -0.251 -0.259 ----- -3.266 ----- 0.342 RESID 141 (F): 6.272 -0.539 ----- -2.139 ----- 0.878 RESID 142 (V): 0.868 -0.875 ----- -0.070 ----- 0.791 RESID 143 (Q): 0.876 -0.429 ----- -2.141 ----- -0.370 RESID 144 (M): 2.362 -0.552 ----- -0.740 ----- -0.320 RESID 145 (M): -2.931 -0.584 ----- -4.125 ----- -0.237 RESID 146 (T): -3.362 0.203 ----- -4.941 ----- 0.055 RESID 147 (A): 2.577 -0.312 ----- -1.780 ----- -0.172 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 144 Average Difference: -0.532 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 154 Average Difference: 0.244 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.636 ppm Count: 143 Average Difference: 2.363 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 144 Average Difference: -0.101 +/- 0.630 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.439 -1.090 RESID 2 (D): HA 4.585 4.585 4.825 -0.240 RESID 2 (D): CA 51.960 51.960 53.947 -1.987 RESID 2 (D): H 8.502 8.502 8.387 0.115 RESID 3 (Q): N 119.648 119.648 120.258 -0.610 RESID 3 (Q): HA 4.212 4.212 4.551 -0.339 RESID 3 (Q): CA 52.735 52.735 55.180 -2.445 RESID 3 (Q): H 8.200 8.200 8.460 -0.260 RESID 4 (L): N 123.025 123.025 125.381 -2.356 RESID 4 (L): HA 4.540 4.540 4.560 -0.020 RESID 4 (L): CA 51.658 51.658 54.842 -3.184 RESID 4 (L): H 8.181 8.181 8.507 -0.326 RESID 5 (T): N 112.894 112.894 118.827 -5.933 RESID 5 (T): HA 4.271 4.271 4.562 -0.291 RESID 5 (T): CA 57.687 57.687 60.131 -2.444 RESID 5 (T): H 8.615 8.615 8.182 0.433 RESID 6 (E): N 120.209 120.209 120.475 -0.266 RESID 6 (E): HA 3.797 3.797 3.970 -0.173 RESID 6 (E): CA 57.247 57.247 59.277 -2.030 RESID 6 (E): H 8.882 8.882 8.758 0.124 RESID 7 (E): N 119.415 119.415 118.910 0.505 RESID 7 (E): HA 3.861 3.861 4.172 -0.311 RESID 7 (E): CA 57.198 57.198 58.859 -1.661 RESID 7 (E): H 8.545 8.545 8.479 0.066 RESID 8 (Q): N 119.809 119.809 117.581 2.228 RESID 8 (Q): HA 3.861 3.861 4.431 -0.570 RESID 8 (Q): CA 55.976 55.976 57.897 -1.921 RESID 8 (Q): H 7.587 7.587 7.705 -0.118 RESID 9 (I): N 119.415 119.415 119.916 -0.501 RESID 9 (I): HA 3.712 3.712 3.966 -0.254 RESID 9 (I): CA 63.796 63.796 64.049 -0.253 RESID 9 (I): H 8.268 8.268 8.238 0.030 RESID 10 (A): N 121.044 121.044 121.976 -0.932 RESID 10 (A): HA 3.925 3.925 4.114 -0.189 RESID 10 (A): CA 52.702 52.702 55.182 -2.480 RESID 10 (A): H 7.840 7.840 7.839 0.001 RESID 11 (E): N 119.113 119.113 117.010 2.103 RESID 11 (E): HA 3.949 3.949 4.258 -0.309 RESID 11 (E): CA 56.563 56.563 58.239 -1.676 RESID 11 (E): H 7.635 7.635 8.409 -0.774 RESID 12 (F): N 119.662 119.662 119.193 0.469 RESID 12 (F): HA 4.777 4.777 4.613 0.164 RESID 12 (F): CA 56.954 56.954 59.941 -2.987 RESID 12 (F): H 8.446 8.446 7.488 0.958 RESID 13 (K): N 123.557 123.557 119.267 4.290 RESID 13 (K): HA 3.903 3.903 4.804 -0.901 RESID 13 (K): CA 57.296 57.296 58.011 -0.716 RESID 13 (K): H 9.107 9.107 8.790 0.317 RESID 14 (E): N 119.239 119.239 119.575 -0.336 RESID 14 (E): HA 3.949 3.949 4.155 -0.206 RESID 14 (E): CA 56.465 56.465 59.270 -2.805 RESID 14 (E): H 7.652 7.652 7.882 -0.230 RESID 15 (A): N 122.048 122.048 119.346 2.702 RESID 15 (A): HA 3.993 3.993 4.420 -0.427 RESID 15 (A): CA 52.751 52.751 54.061 -1.310 RESID 15 (A): H 7.781 7.781 8.294 -0.513 RESID 16 (F): N 118.962 118.962 119.758 -0.796 RESID 16 (F): HA 3.095 3.095 4.526 -1.431 RESID 16 (F): CA 59.544 59.544 58.908 0.636 RESID 16 (F): H 8.767 8.767 7.710 1.057 RESID 17 (S): N 111.534 111.534 114.454 -2.920 RESID 17 (S): HA 3.883 3.883 4.220 -0.337 RESID 17 (S): CA 58.567 58.567 61.022 -2.455 RESID 17 (S): H 7.828 7.828 8.432 -0.604 RESID 18 (L): N 121.260 121.260 118.663 2.597 RESID 18 (L): HA 3.861 3.861 4.074 -0.213 RESID 18 (L): CA 54.608 54.608 56.680 -2.072 RESID 18 (L): H 7.240 7.240 7.268 -0.028 RESID 19 (F): N 114.235 114.235 113.507 0.728 RESID 19 (F): HA 3.963 3.963 4.140 -0.177 RESID 19 (F): CA 57.247 57.247 59.712 -2.465 RESID 19 (F): H 7.070 7.070 7.376 -0.306 RESID 20 (D): N 115.761 115.761 118.298 -2.537 RESID 20 (D): HA 4.343 4.343 4.676 -0.333 RESID 20 (D): CA 49.476 49.476 53.960 -4.484 RESID 20 (D): H 7.667 7.667 7.242 0.425 RESID 21 (K): N 124.906 124.906 122.390 2.516 RESID 21 (K): HA 3.786 3.786 4.056 -0.270 RESID 21 (K): CA 56.025 56.025 59.005 -2.980 RESID 21 (K): H 7.548 7.548 8.291 -0.743 RESID 22 (D): N 113.609 113.609 119.661 -6.052 RESID 22 (D): HA 4.431 4.431 4.735 -0.304 RESID 22 (D): CA 49.965 49.965 53.714 -3.749 RESID 22 (D): H 7.952 7.952 8.253 -0.301 RESID 23 (G): N 109.369 109.369 109.379 -0.010 RESID 23 (G): CA 44.442 44.442 45.781 -1.339 RESID 23 (G): H 7.602 7.602 8.501 -0.899 RESID 24 (D): N 120.643 120.643 120.438 0.205 RESID 24 (D): HA 4.329 4.329 4.639 -0.310 RESID 24 (D): CA 51.040 51.040 54.401 -3.361 RESID 24 (D): H 8.266 8.266 8.440 -0.174 RESID 25 (G): N 113.205 113.205 107.076 6.129 RESID 25 (G): CA 42.683 42.683 45.113 -2.430 RESID 25 (G): H 10.543 10.543 8.847 1.696 RESID 26 (T): N 112.852 112.852 111.579 1.273 RESID 26 (T): HA 5.140 5.140 4.845 0.295 RESID 26 (T): CA 56.954 56.954 60.623 -3.669 RESID 26 (T): H 8.020 8.020 7.536 0.484 RESID 27 (I): N 127.005 127.005 120.693 6.312 RESID 27 (I): HA 4.670 4.670 4.708 -0.038 RESID 27 (I): CA 57.931 57.931 59.465 -1.534 RESID 27 (I): H 9.689 9.689 8.171 1.518 RESID 28 (T): N 116.439 116.439 113.970 2.469 RESID 28 (T): HA 4.713 4.713 4.515 0.198 RESID 28 (T): CA 56.612 56.612 61.599 -4.987 RESID 28 (T): H 8.275 8.275 8.443 -0.168 RESID 29 (T): N 113.258 113.258 116.707 -3.449 RESID 29 (T): HA 3.612 3.612 4.037 -0.425 RESID 29 (T): CA 63.845 63.845 64.309 -0.464 RESID 29 (T): H 9.057 9.057 8.938 0.119 RESID 30 (K): N 121.230 121.230 118.364 2.866 RESID 30 (K): HA 4.003 4.003 4.121 -0.118 RESID 30 (K): CA 56.465 56.465 58.511 -2.046 RESID 30 (K): H 7.578 7.578 8.176 -0.598 RESID 31 (E): N 122.002 122.002 119.726 2.276 RESID 31 (E): HA 3.840 3.840 4.068 -0.228 RESID 31 (E): CA 57.149 57.149 58.992 -1.843 RESID 31 (E): H 7.712 7.712 7.621 0.091 RESID 32 (L): N 119.182 119.182 119.308 -0.126 RESID 32 (L): HA 3.925 3.925 4.305 -0.380 RESID 32 (L): CA 55.529 55.529 58.131 -2.602 RESID 32 (L): H 8.520 8.520 7.743 0.777 RESID 33 (G): N 103.688 103.688 104.163 -0.475 RESID 33 (G): CA 45.664 45.664 47.220 -1.556 RESID 33 (G): H 8.384 8.384 7.990 0.394 RESID 34 (T): N 117.399 117.399 115.111 2.288 RESID 34 (T): HA 3.816 3.816 4.153 -0.337 RESID 34 (T): CA 64.285 64.285 65.137 -0.852 RESID 34 (T): H 7.928 7.928 7.245 0.683 RESID 35 (V): N 120.256 120.256 118.810 1.446 RESID 35 (V): H 7.091 7.091 7.095 -0.004 RESID 36 (M): N 117.757 117.757 119.041 -1.284 RESID 36 (M): HA 3.861 3.861 4.062 -0.201 RESID 36 (M): CA 57.101 57.101 59.580 -2.479 RESID 36 (M): H 8.321 8.321 8.621 -0.300 RESID 37 (R): N 117.647 117.647 118.876 -1.229 RESID 37 (R): HA 4.654 4.654 4.024 0.630 RESID 37 (R): CA 56.172 56.172 59.094 -2.922 RESID 37 (R): H 8.236 8.236 8.080 0.156 RESID 38 (S): N 118.974 118.974 113.959 5.015 RESID 38 (S): HA 4.074 4.074 4.269 -0.195 RESID 38 (S): CA 59.251 59.251 60.013 -0.762 RESID 38 (S): H 7.874 7.874 7.278 0.596 RESID 39 (L): N 118.804 118.804 120.537 -1.733 RESID 39 (L): HA 4.074 4.074 3.907 0.167 RESID 39 (L): CA 51.333 51.333 55.723 -4.390 RESID 39 (L): H 7.258 7.258 7.574 -0.316 RESID 40 (G): N 104.887 104.887 105.279 -0.392 RESID 40 (G): CA 42.878 42.878 45.046 -2.168 RESID 40 (G): H 7.462 7.462 7.759 -0.297 RESID 41 (Q): N 118.032 118.032 121.032 -3.000 RESID 41 (Q): HA 4.390 4.390 4.433 -0.043 RESID 41 (Q): CA 51.187 51.187 54.763 -3.576 RESID 41 (Q): H 7.860 7.860 7.700 0.160 RESID 42 (N): N 115.627 115.627 121.351 -5.724 RESID 42 (N): HA 5.054 5.054 4.966 0.088 RESID 42 (N): CA 48.694 48.694 50.233 -1.539 RESID 42 (N): H 8.566 8.566 8.300 0.266 RESID 44 (T): N 113.553 113.553 114.137 -0.584 RESID 44 (T): HA 4.321 4.321 4.218 0.103 RESID 44 (T): CA 57.638 57.638 62.203 -4.564 RESID 44 (T): H 8.907 8.907 8.094 0.813 RESID 45 (E): N 120.447 120.447 120.886 -0.439 RESID 45 (E): HA 3.817 3.817 3.998 -0.181 RESID 45 (E): CA 57.101 57.101 60.417 -3.316 RESID 45 (E): H 8.654 8.654 8.804 -0.150 RESID 46 (A): N 120.615 120.615 121.237 -0.622 RESID 46 (A): HA 3.925 3.925 4.326 -0.401 RESID 46 (A): CA 52.311 52.311 54.259 -1.948 RESID 46 (A): H 8.137 8.137 8.084 0.053 RESID 47 (E): N 118.078 118.078 118.633 -0.555 RESID 47 (E): HA 3.876 3.876 4.137 -0.261 RESID 47 (E): CA 56.270 56.270 58.438 -2.168 RESID 47 (E): H 7.589 7.589 8.563 -0.974 RESID 48 (L): N 120.241 120.241 115.742 4.499 RESID 48 (L): HA 3.927 3.927 4.418 -0.490 RESID 48 (L): CA 55.048 55.048 57.386 -2.338 RESID 48 (L): H 7.868 7.868 7.596 0.272 RESID 49 (Q): N 117.939 117.939 119.577 -1.638 RESID 49 (Q): HA 3.901 3.901 4.035 -0.134 RESID 49 (Q): CA 55.732 55.732 58.153 -2.421 RESID 49 (Q): H 8.031 8.031 7.704 0.327 RESID 50 (D): N 119.284 119.284 119.334 -0.050 RESID 50 (D): HA 4.179 4.179 4.499 -0.320 RESID 50 (D): CA 54.706 54.706 56.734 -2.028 RESID 50 (D): H 8.010 8.010 7.912 0.098 RESID 51 (M): N 119.253 119.253 117.868 1.385 RESID 51 (M): HA 3.923 3.923 4.537 -0.614 RESID 51 (M): CA 56.563 56.563 57.195 -0.632 RESID 51 (M): H 7.609 7.609 7.420 0.189 RESID 52 (I): N 117.584 117.584 115.343 2.241 RESID 52 (I): HA 3.328 3.328 4.091 -0.763 RESID 52 (I): CA 61.890 61.890 61.474 0.416 RESID 52 (I): H 7.514 7.514 7.451 0.063 RESID 53 (N): N 117.126 117.126 119.252 -2.126 RESID 53 (N): HA 4.222 4.222 4.721 -0.499 RESID 53 (N): CA 53.093 53.093 55.824 -2.731 RESID 53 (N): H 8.418 8.418 7.796 0.622 RESID 54 (E): N 116.395 116.395 117.515 -1.120 RESID 54 (E): HA 3.861 3.861 4.204 -0.343 RESID 54 (E): CA 56.123 56.123 58.153 -2.030 RESID 54 (E): H 7.460 7.460 8.370 -0.910 RESID 55 (V): N 108.622 108.622 117.241 -8.619 RESID 55 (V): HA 3.905 3.905 4.278 -0.373 RESID 55 (V): CA 58.176 58.176 60.771 -2.595 RESID 55 (V): H 7.044 7.044 7.338 -0.294 RESID 56 (D): N 121.492 121.492 122.983 -1.491 RESID 56 (D): HA 4.463 4.463 4.607 -0.144 RESID 56 (D): CA 50.991 50.991 55.063 -4.072 RESID 56 (D): H 7.560 7.560 7.634 -0.074 RESID 57 (A): N 131.811 131.811 122.976 8.835 RESID 57 (A): HA 4.053 4.053 4.174 -0.121 RESID 57 (A): CA 51.480 51.480 54.250 -2.770 RESID 57 (A): H 8.359 8.359 8.359 0.000 RESID 58 (D): N 113.609 113.609 117.227 -3.618 RESID 58 (D): HA 4.453 4.453 4.665 -0.212 RESID 58 (D): CA 49.916 49.916 53.852 -3.936 RESID 58 (D): H 7.978 7.978 8.328 -0.350 RESID 59 (G): N 108.143 108.143 108.532 -0.389 RESID 59 (G): CA 44.491 44.491 46.141 -1.650 RESID 59 (G): H 7.424 7.424 8.476 -1.052 RESID 60 (N): N 118.109 118.109 117.662 0.447 RESID 60 (N): HA 4.492 4.492 4.746 -0.254 RESID 60 (N): CA 49.769 49.769 53.271 -3.502 RESID 60 (N): H 7.916 7.916 8.288 -0.372 RESID 61 (G): N 113.247 113.247 107.354 5.893 RESID 61 (G): CA 42.878 42.878 45.752 -2.874 RESID 61 (G): H 10.485 10.485 8.640 1.845 RESID 62 (T): N 108.699 108.699 111.268 -2.569 RESID 62 (T): HA 4.606 4.606 4.784 -0.178 RESID 62 (T): CA 56.661 56.661 59.783 -3.122 RESID 62 (T): H 7.511 7.511 7.281 0.230 RESID 63 (I): N 122.717 122.717 124.011 -1.294 RESID 63 (I): HA 4.606 4.606 4.487 0.119 RESID 63 (I): CA 57.101 57.101 60.075 -2.974 RESID 63 (I): H 8.732 8.732 8.107 0.625 RESID 64 (D): N 127.818 127.818 129.577 -1.759 RESID 64 (D): HA 5.075 5.075 5.135 -0.060 RESID 64 (D): CA 49.378 49.378 53.884 -4.506 RESID 64 (D): H 8.707 8.707 8.775 -0.068 RESID 65 (F): N 118.653 118.653 120.079 -1.426 RESID 65 (F): HA 3.861 3.861 4.286 -0.425 RESID 65 (F): CA 60.717 60.717 63.238 -2.521 RESID 65 (F): H 8.847 8.847 8.967 -0.120 RESID 67 (E): N 117.690 117.690 117.893 -0.203 RESID 67 (E): HA 3.861 3.861 4.110 -0.249 RESID 67 (E): CA 56.337 56.337 59.241 -2.904 RESID 67 (E): H 7.948 7.948 8.372 -0.424 RESID 68 (F): N 123.348 123.348 117.235 6.113 RESID 68 (F): HA 3.840 3.840 4.330 -0.490 RESID 68 (F): CA 58.727 58.727 59.817 -1.090 RESID 68 (F): H 8.760 8.760 7.328 1.432 RESID 69 (L): N 118.822 118.822 118.657 0.165 RESID 69 (L): HA 3.801 3.801 3.808 -0.007 RESID 69 (L): CA 55.158 55.158 57.253 -2.095 RESID 69 (L): H 8.400 8.400 6.989 1.411 RESID 70 (T): N 116.379 116.379 111.712 4.667 RESID 70 (T): HA 3.641 3.641 3.999 -0.358 RESID 70 (T): CA 63.843 63.843 64.895 -1.052 RESID 70 (T): H 7.540 7.540 7.097 0.443 RESID 71 (M): N 121.678 121.678 118.957 2.721 RESID 71 (M): HA 3.752 3.752 4.338 -0.586 RESID 71 (M): CA 56.303 56.303 57.388 -1.085 RESID 71 (M): H 7.721 7.721 7.584 0.137 RESID 72 (M): N 116.476 116.476 116.061 0.415 RESID 72 (M): HA 3.774 3.774 4.548 -0.774 RESID 72 (M): CA 53.307 53.307 56.040 -2.733 RESID 72 (M): H 7.969 7.969 7.744 0.225 RESID 73 (A): N 121.540 121.540 119.984 1.556 RESID 73 (A): HA 3.880 3.880 4.324 -0.444 RESID 73 (A): CA 52.095 52.095 53.863 -1.768 RESID 73 (A): H 8.059 8.059 7.384 0.675 RESID 74 (R): N 115.761 115.761 116.300 -0.539 RESID 74 (R): HA 3.883 3.883 4.283 -0.400 RESID 74 (R): CA 55.731 55.731 57.633 -1.902 RESID 74 (R): H 7.353 7.353 7.483 -0.130 RESID 75 (K): N 117.213 117.213 118.106 -0.893 RESID 75 (K): HA 3.905 3.905 4.371 -0.466 RESID 75 (K): CA 53.947 53.947 57.157 -3.210 RESID 75 (K): H 7.621 7.621 8.011 -0.390 RESID 76 (M): N 117.986 117.986 115.737 2.249 RESID 76 (M): HA 4.212 4.212 4.486 -0.274 RESID 76 (M): CA 53.947 53.947 57.134 -3.187 RESID 76 (M): H 7.779 7.779 7.704 0.075 RESID 77 (K): N 119.979 119.979 117.533 2.446 RESID 77 (K): HA 4.212 4.212 4.374 -0.162 RESID 77 (K): CA 54.283 54.283 57.648 -3.365 RESID 77 (K): H 7.646 7.646 8.302 -0.656 RESID 78 (D): N 119.333 119.333 119.493 -0.160 RESID 78 (D): HA 4.562 4.562 4.774 -0.212 RESID 78 (D): CA 52.061 52.061 54.828 -2.767 RESID 78 (D): H 8.007 8.007 8.641 -0.634 RESID 79 (T): N 112.721 112.721 111.870 0.851 RESID 79 (T): HA 4.625 4.625 4.667 -0.042 RESID 79 (T): CA 59.030 59.030 61.408 -2.378 RESID 79 (T): H 7.590 7.590 7.601 -0.011 RESID 80 (D): N 122.829 122.829 122.161 0.668 RESID 80 (D): HA 4.180 4.180 4.942 -0.762 RESID 80 (D): CA 50.850 50.850 54.506 -3.656 RESID 80 (D): H 8.349 8.349 8.558 -0.209 RESID 81 (S): N 117.571 117.571 117.170 0.401 RESID 81 (S): HA 3.861 3.861 4.716 -0.855 RESID 81 (S): CA 57.717 57.717 59.564 -1.847 RESID 81 (S): H 8.235 8.235 8.739 -0.504 RESID 82 (E): N 121.904 121.904 121.862 0.042 RESID 82 (E): HA 3.883 3.883 4.103 -0.220 RESID 82 (E): CA 56.707 56.707 59.623 -2.916 RESID 82 (E): H 8.372 8.372 8.722 -0.350 RESID 83 (E): N 119.340 119.340 116.785 2.555 RESID 83 (E): HA 3.883 3.883 4.131 -0.248 RESID 83 (E): CA 56.606 56.606 58.705 -2.099 RESID 83 (E): H 8.036 8.036 8.638 -0.602 RESID 84 (E): N 118.279 118.279 118.731 -0.452 RESID 84 (E): HA 3.871 3.871 4.555 -0.684 RESID 84 (E): CA 56.606 56.606 57.933 -1.327 RESID 84 (E): H 8.153 8.153 8.065 0.088 RESID 85 (I): N 120.905 120.905 119.708 1.197 RESID 85 (I): HA 3.584 3.584 3.877 -0.293 RESID 85 (I): CA 63.439 63.439 64.906 -1.467 RESID 85 (I): H 7.910 7.910 7.724 0.186 RESID 86 (R): N 121.722 121.722 117.669 4.053 RESID 86 (R): HA 3.927 3.927 4.076 -0.149 RESID 86 (R): CA 57.515 57.515 58.468 -0.953 RESID 86 (R): H 8.227 8.227 7.890 0.337 RESID 87 (E): N 118.369 118.369 120.781 -2.412 RESID 87 (E): HA 3.861 3.861 4.083 -0.222 RESID 87 (E): CA 56.606 56.606 59.410 -2.804 RESID 87 (E): H 8.156 8.156 7.518 0.638 RESID 88 (A): N 120.389 120.389 121.030 -0.641 RESID 88 (A): HA 3.949 3.949 4.416 -0.467 RESID 88 (A): CA 52.263 52.263 55.317 -3.054 RESID 88 (A): H 7.884 7.884 7.891 -0.007 RESID 89 (F): N 118.191 118.191 117.804 0.387 RESID 89 (F): HA 3.115 3.115 4.415 -1.300 RESID 89 (F): CA 59.703 59.703 60.435 -0.732 RESID 89 (F): H 8.446 8.446 7.418 1.028 RESID 90 (R): N 116.070 116.070 117.763 -1.693 RESID 90 (R): HA 3.905 3.905 4.066 -0.161 RESID 90 (R): CA 56.168 56.168 58.305 -2.137 RESID 90 (R): H 7.762 7.762 7.478 0.284 RESID 91 (V): N 118.202 118.202 117.943 0.259 RESID 91 (V): HA 3.243 3.243 3.850 -0.607 RESID 91 (V): CA 63.357 63.357 65.043 -1.686 RESID 91 (V): H 7.229 7.229 8.050 -0.821 RESID 92 (F): N 113.143 113.143 115.241 -2.098 RESID 92 (F): HA 3.967 3.967 4.294 -0.327 RESID 92 (F): CA 58.029 58.029 60.076 -2.047 RESID 92 (F): H 6.690 6.690 7.500 -0.810 RESID 93 (D): N 116.549 116.549 118.546 -1.997 RESID 93 (D): HA 4.436 4.436 4.663 -0.227 RESID 93 (D): CA 49.525 49.525 54.292 -4.767 RESID 93 (D): H 7.860 7.860 7.666 0.194 RESID 94 (K): N 125.339 125.339 123.748 1.591 RESID 94 (K): HA 3.776 3.776 4.120 -0.344 RESID 94 (K): CA 55.976 55.976 58.877 -2.901 RESID 94 (K): H 7.595 7.595 8.489 -0.894 RESID 95 (D): N 114.015 114.015 118.065 -4.050 RESID 95 (D): HA 4.415 4.415 4.599 -0.184 RESID 95 (D): CA 50.307 50.307 53.647 -3.340 RESID 95 (D): H 8.091 8.091 8.072 0.019 RESID 96 (G): N 109.044 109.044 108.082 0.962 RESID 96 (G): CA 44.344 44.344 45.440 -1.096 RESID 96 (G): H 7.659 7.659 8.142 -0.483 RESID 97 (N): N 119.575 119.575 117.408 2.167 RESID 97 (N): HA 4.500 4.500 4.424 0.076 RESID 97 (N): CA 49.916 49.916 53.395 -3.479 RESID 97 (N): H 8.243 8.243 8.213 0.030 RESID 98 (G): N 112.392 112.392 106.002 6.390 RESID 98 (G): CA 42.292 42.292 45.800 -3.508 RESID 98 (G): H 10.445 10.445 7.544 2.901 RESID 99 (Y): N 116.256 116.256 117.695 -1.439 RESID 99 (Y): HA 4.841 4.841 5.766 -0.925 RESID 99 (Y): CA 53.582 53.582 54.097 -0.515 RESID 99 (Y): H 7.568 7.568 6.746 0.822 RESID 100 (I): N 127.103 127.103 124.831 2.272 RESID 100 (I): HA 4.457 4.457 4.266 0.191 RESID 100 (I): CA 58.616 58.616 60.759 -2.143 RESID 100 (I): H 9.957 9.957 8.091 1.866 RESID 101 (S): N 123.768 123.768 123.138 0.630 RESID 101 (S): HA 4.711 4.711 4.434 0.277 RESID 101 (S): CA 52.897 52.897 58.130 -5.233 RESID 101 (S): H 8.845 8.845 8.637 0.208 RESID 102 (A): N 122.940 122.940 127.722 -4.782 RESID 102 (A): HA 3.733 3.733 4.561 -0.828 RESID 102 (A): CA 53.093 53.093 53.938 -0.845 RESID 102 (A): H 9.185 9.185 8.748 0.437 RESID 103 (A): N 118.443 118.443 121.374 -2.931 RESID 103 (A): HA 3.861 3.861 4.144 -0.283 RESID 103 (A): CA 52.409 52.409 54.486 -2.077 RESID 103 (A): H 8.132 8.132 7.519 0.613 RESID 104 (E): N 120.268 120.268 116.950 3.318 RESID 104 (E): HA 3.839 3.839 4.337 -0.498 RESID 104 (E): CA 56.563 56.563 57.564 -1.001 RESID 104 (E): H 7.782 7.782 8.273 -0.490 RESID 105 (L): N 121.501 121.501 119.442 2.059 RESID 105 (L): HA 3.962 3.962 4.339 -0.377 RESID 105 (L): CA 55.732 55.732 56.582 -0.850 RESID 105 (L): H 8.231 8.231 7.657 0.574 RESID 106 (R): N 118.625 118.625 120.189 -1.564 RESID 106 (R): HA 3.861 3.861 3.949 -0.088 RESID 106 (R): CA 57.345 57.345 59.360 -2.015 RESID 106 (R): H 8.774 8.774 7.635 1.139 RESID 107 (H): N 119.052 119.052 116.550 2.502 RESID 107 (H): HA 3.876 3.876 4.316 -0.440 RESID 107 (H): CA 56.807 56.807 58.998 -2.191 RESID 107 (H): H 7.946 7.946 8.113 -0.167 RESID 108 (V): N 119.160 119.160 120.857 -1.697 RESID 108 (V): HA 3.442 3.442 3.777 -0.335 RESID 108 (V): CA 64.285 64.285 66.605 -2.320 RESID 108 (V): H 7.713 7.713 7.571 0.142 RESID 109 (M): N 115.318 115.318 116.433 -1.115 RESID 109 (M): HA 4.139 4.139 4.389 -0.250 RESID 109 (M): CA 54.461 54.461 57.206 -2.745 RESID 109 (M): H 8.130 8.130 7.875 0.255 RESID 110 (T): N 116.846 116.846 115.528 1.318 RESID 110 (T): HA 3.879 3.879 4.173 -0.294 RESID 110 (T): CA 63.845 63.845 65.935 -2.090 RESID 110 (T): H 8.515 8.515 8.171 0.344 RESID 111 (N): N 123.887 123.887 120.598 3.289 RESID 111 (N): HA 4.202 4.202 4.452 -0.250 RESID 111 (N): CA 53.093 53.093 56.024 -2.931 RESID 111 (N): H 7.877 7.877 8.075 -0.198 RESID 112 (L): N 118.372 118.372 116.089 2.283 RESID 112 (L): HA 4.124 4.124 4.373 -0.249 RESID 112 (L): CA 52.653 52.653 53.869 -1.216 RESID 112 (L): H 7.672 7.672 7.534 0.138 RESID 113 (G): N 106.860 106.860 108.643 -1.783 RESID 113 (G): CA 42.536 42.536 45.754 -3.218 RESID 113 (G): H 7.704 7.704 7.887 -0.183 RESID 114 (E): N 120.133 120.133 120.102 0.031 RESID 114 (E): HA 4.168 4.168 4.835 -0.667 RESID 114 (E): CA 52.067 52.067 55.381 -3.314 RESID 114 (E): H 7.871 7.871 7.703 0.168 RESID 115 (K): N 124.987 124.987 120.212 4.775 RESID 115 (K): HA 4.223 4.223 4.186 0.037 RESID 115 (K): CA 52.848 52.848 56.352 -3.504 RESID 115 (K): H 8.494 8.494 8.554 -0.060 RESID 116 (L): N 124.868 124.868 121.852 3.016 RESID 116 (L): HA 4.244 4.244 4.147 0.097 RESID 116 (L): CA 51.089 51.089 55.851 -4.762 RESID 116 (L): H 7.978 7.978 8.268 -0.290 RESID 117 (T): N 114.337 114.337 111.850 2.487 RESID 117 (T): HA 4.611 4.611 4.390 0.221 RESID 117 (T): CA 57.834 57.834 59.736 -1.902 RESID 117 (T): H 9.129 9.129 7.829 1.300 RESID 118 (D): N 120.881 120.881 120.218 0.663 RESID 118 (D): HA 4.031 4.031 4.226 -0.195 RESID 118 (D): CA 55.243 55.243 57.335 -2.092 RESID 118 (D): H 8.767 8.767 8.955 -0.188 RESID 119 (E): N 119.298 119.298 118.593 0.705 RESID 119 (E): HA 3.927 3.927 4.066 -0.139 RESID 119 (E): CA 57.149 57.149 58.740 -1.591 RESID 119 (E): H 8.521 8.521 7.545 0.976 RESID 120 (E): N 120.118 120.118 119.144 0.974 RESID 120 (E): HA 3.847 3.847 4.276 -0.429 RESID 120 (E): CA 56.319 56.319 57.254 -0.935 RESID 120 (E): H 7.577 7.577 7.800 -0.223 RESID 121 (V): N 122.079 122.079 120.410 1.669 RESID 121 (V): HA 3.423 3.423 3.842 -0.419 RESID 121 (V): CA 64.090 64.090 65.810 -1.720 RESID 121 (V): H 7.852 7.852 7.656 0.196 RESID 122 (D): N 120.225 120.225 120.513 -0.288 RESID 122 (D): HA 4.170 4.170 4.381 -0.211 RESID 122 (D): CA 54.901 54.901 56.913 -2.012 RESID 122 (D): H 7.882 7.882 8.049 -0.167 RESID 123 (E): N 119.175 119.175 118.374 0.801 RESID 123 (E): HA 3.796 3.796 4.101 -0.305 RESID 123 (E): CA 56.612 56.612 58.285 -1.673 RESID 123 (E): H 7.814 7.814 7.469 0.345 RESID 124 (M): N 119.067 119.067 114.740 4.327 RESID 124 (M): HA 3.818 3.818 4.829 -1.011 RESID 124 (M): CA 56.905 56.905 54.104 2.801 RESID 124 (M): H 7.431 7.431 7.666 -0.235 RESID 125 (I): N 118.171 118.171 120.274 -2.103 RESID 125 (I): HA 3.380 3.380 3.654 -0.274 RESID 125 (I): CA 60.131 60.131 64.809 -4.678 RESID 125 (I): H 7.710 7.710 7.728 -0.018 RESID 126 (R): N 117.910 117.910 117.423 0.487 RESID 126 (R): HA 3.883 3.883 4.082 -0.199 RESID 126 (R): CA 56.673 56.673 58.222 -1.549 RESID 126 (R): H 7.951 7.951 7.573 0.378 RESID 127 (E): N 117.507 117.507 117.773 -0.266 RESID 127 (E): HA 3.861 3.861 4.303 -0.442 RESID 127 (E): CA 56.319 56.319 57.648 -1.329 RESID 127 (E): H 7.600 7.600 7.416 0.184 RESID 128 (A): N 116.595 116.595 121.576 -4.981 RESID 128 (A): HA 4.500 4.500 4.392 0.108 RESID 128 (A): CA 48.205 48.205 51.125 -2.920 RESID 128 (A): H 7.171 7.171 7.445 -0.274 RESID 129 (D): N 118.048 118.048 119.762 -1.714 RESID 129 (D): HA 4.351 4.351 4.515 -0.164 RESID 129 (D): CA 51.822 51.822 54.387 -2.565 RESID 129 (D): H 7.830 7.830 7.669 0.161 RESID 130 (I): N 128.000 128.000 123.284 4.716 RESID 130 (I): HA 3.797 3.797 3.943 -0.146 RESID 130 (I): CA 60.522 60.522 63.022 -2.500 RESID 130 (I): H 8.140 8.140 7.944 0.196 RESID 131 (D): N 116.678 116.678 119.696 -3.018 RESID 131 (D): HA 4.343 4.343 4.520 -0.177 RESID 131 (D): CA 51.187 51.187 54.063 -2.876 RESID 131 (D): H 8.188 8.188 8.105 0.083 RESID 132 (G): N 108.469 108.469 108.746 -0.277 RESID 132 (G): CA 44.638 44.638 45.815 -1.177 RESID 132 (G): H 7.551 7.551 8.198 -0.647 RESID 133 (D): N 120.377 120.377 120.743 -0.366 RESID 133 (D): HA 4.329 4.329 4.545 -0.216 RESID 133 (D): CA 50.942 50.942 52.916 -1.974 RESID 133 (D): H 8.211 8.211 8.103 0.108 RESID 134 (G): N 112.182 112.182 107.570 4.612 RESID 134 (G): CA 43.122 43.122 45.557 -2.435 RESID 134 (G): H 9.933 9.933 7.837 2.096 RESID 135 (Q): N 115.288 115.288 117.155 -1.867 RESID 135 (Q): HA 4.844 4.844 4.659 0.185 RESID 135 (Q): CA 50.454 50.454 53.563 -3.109 RESID 135 (Q): H 7.840 7.840 7.583 0.257 RESID 136 (V): N 125.238 125.238 116.259 8.979 RESID 136 (V): HA 5.139 5.139 4.283 0.856 RESID 136 (V): CA 58.713 58.713 61.921 -3.208 RESID 136 (V): H 8.977 8.977 8.487 0.490 RESID 137 (N): N 129.014 129.014 124.612 4.402 RESID 137 (N): HA 5.156 5.156 5.535 -0.379 RESID 137 (N): CA 48.352 48.352 52.623 -4.271 RESID 137 (N): H 9.391 9.391 8.561 0.830 RESID 138 (Y): N 118.562 118.562 117.899 0.663 RESID 138 (Y): HA 4.277 4.277 4.458 -0.181 RESID 138 (Y): CA 59.669 59.669 60.325 -0.656 RESID 138 (Y): H 8.153 8.153 8.525 -0.372 RESID 139 (E): N 118.555 118.555 119.457 -0.902 RESID 139 (E): HA 3.511 3.511 4.037 -0.526 RESID 139 (E): CA 57.540 57.540 59.294 -1.754 RESID 139 (E): H 7.985 7.985 8.413 -0.428 RESID 140 (E): N 119.774 119.774 120.049 -0.275 RESID 140 (E): HA 3.774 3.774 4.110 -0.336 RESID 140 (E): CA 56.025 56.025 58.837 -2.812 RESID 140 (E): H 8.665 8.665 7.624 1.041 RESID 141 (F): N 124.147 124.147 118.851 5.296 RESID 141 (F): HA 3.627 3.627 4.189 -0.562 RESID 141 (F): CA 59.447 59.447 62.030 -2.583 RESID 141 (F): H 8.520 8.520 7.776 0.744 RESID 142 (V): N 119.144 119.144 115.306 3.838 RESID 142 (V): HA 2.947 2.947 3.731 -0.784 RESID 142 (V): CA 64.432 64.432 65.468 -1.036 RESID 142 (V): H 8.642 8.642 7.636 1.006 RESID 143 (Q): N 120.173 120.173 117.714 2.459 RESID 143 (Q): HA 3.726 3.726 4.140 -0.414 RESID 143 (Q): CA 56.514 56.514 58.210 -1.696 RESID 143 (Q): H 7.795 7.795 7.523 0.272 RESID 144 (M): N 118.573 118.573 116.003 2.570 RESID 144 (M): HA 3.832 3.832 4.304 -0.472 RESID 144 (M): CA 55.683 55.683 58.072 -2.389 RESID 144 (M): H 7.401 7.401 8.041 -0.640 RESID 145 (M): N 114.177 114.177 117.711 -3.534 RESID 145 (M): HA 3.905 3.905 4.250 -0.345 RESID 145 (M): CA 53.630 53.630 58.292 -4.662 RESID 145 (M): H 7.531 7.531 7.906 -0.375 RESID 146 (T): N 109.158 109.158 113.576 -4.418 RESID 146 (T): HA 4.587 4.587 4.288 0.299 RESID 146 (T): CA 59.251 59.251 64.916 -5.665 RESID 146 (T): H 7.587 7.587 8.214 -0.627 RESID 147 (A): N 126.868 126.868 124.842 2.026 RESID 147 (A): HA 4.095 4.095 4.621 -0.526 RESID 147 (A): CA 50.307 50.307 50.627 -0.320 RESID 147 (A): H 7.381 7.381 7.535 -0.154 N HA C CA CB H RESID 3 (Q): -0.610 -0.339 ----- -2.445 ----- -0.260 RESID 4 (L): -2.356 -0.020 ----- -3.184 ----- -0.326 RESID 5 (T): -5.933 -0.291 ----- -2.444 ----- 0.433 RESID 6 (E): -0.266 -0.173 ----- -2.030 ----- 0.124 RESID 7 (E): 0.505 -0.311 ----- -1.661 ----- 0.066 RESID 8 (Q): 2.228 -0.570 ----- -1.921 ----- -0.118 RESID 9 (I): -0.501 -0.254 ----- -0.253 ----- 0.030 RESID 10 (A): -0.932 -0.189 ----- -2.480 ----- 0.001 RESID 11 (E): 2.103 -0.309 ----- -1.676 ----- -0.774 RESID 12 (F): 0.469 0.164 ----- -2.987 ----- 0.958 RESID 13 (K): 4.290 -0.901 ----- -0.716 ----- 0.317 RESID 14 (E): -0.336 -0.206 ----- -2.805 ----- -0.230 RESID 15 (A): 2.702 -0.427 ----- -1.310 ----- -0.513 RESID 16 (F): -0.796 -1.431 ----- 0.636 ----- 1.057 RESID 17 (S): -2.920 -0.337 ----- -2.455 ----- -0.604 RESID 18 (L): 2.597 -0.213 ----- -2.072 ----- -0.028 RESID 19 (F): 0.728 -0.177 ----- -2.465 ----- -0.306 RESID 20 (D): -2.537 -0.333 ----- -4.484 ----- 0.425 RESID 21 (K): 2.516 -0.270 ----- -2.980 ----- -0.743 RESID 22 (D): -6.052 -0.304 ----- -3.749 ----- -0.301 RESID 23 (G): -0.010 ----- ----- -1.339 ----- -0.899 RESID 24 (D): 0.205 -0.310 ----- -3.361 ----- -0.174 RESID 25 (G): 6.129 ----- ----- -2.430 ----- 1.696 RESID 26 (T): 1.273 0.295 ----- -3.669 ----- 0.484 RESID 27 (I): 6.312 -0.038 ----- -1.534 ----- 1.518 RESID 28 (T): 2.469 0.198 ----- -4.987 ----- -0.168 RESID 29 (T): -3.449 -0.425 ----- -0.464 ----- 0.119 RESID 30 (K): 2.866 -0.118 ----- -2.046 ----- -0.598 RESID 31 (E): 2.276 -0.228 ----- -1.843 ----- 0.091 RESID 32 (L): -0.126 -0.380 ----- -2.602 ----- 0.777 RESID 33 (G): -0.475 ----- ----- -1.556 ----- 0.394 RESID 34 (T): 2.288 -0.337 ----- -0.852 ----- 0.683 RESID 35 (V): 1.446 ----- ----- ----- ----- -0.004 RESID 36 (M): -1.284 -0.201 ----- -2.479 ----- -0.300 RESID 37 (R): -1.229 0.630 ----- -2.922 ----- 0.156 RESID 38 (S): 5.015 -0.195 ----- -0.762 ----- 0.596 RESID 39 (L): -1.733 0.167 ----- -4.390 ----- -0.316 RESID 40 (G): -0.392 ----- ----- -2.168 ----- -0.297 RESID 41 (Q): -3.000 -0.043 ----- -3.576 ----- 0.160 RESID 42 (N): -5.724 0.088 ----- -1.539 ----- 0.266 RESID 44 (T): -0.584 0.103 ----- -4.564 ----- 0.813 RESID 45 (E): -0.439 -0.181 ----- -3.316 ----- -0.150 RESID 46 (A): -0.622 -0.401 ----- -1.948 ----- 0.053 RESID 47 (E): -0.555 -0.261 ----- -2.168 ----- -0.974 RESID 48 (L): 4.499 -0.490 ----- -2.338 ----- 0.272 RESID 49 (Q): -1.638 -0.134 ----- -2.421 ----- 0.327 RESID 50 (D): -0.050 -0.320 ----- -2.028 ----- 0.098 RESID 51 (M): 1.385 -0.614 ----- -0.632 ----- 0.189 RESID 52 (I): 2.241 -0.763 ----- 0.416 ----- 0.063 RESID 53 (N): -2.126 -0.499 ----- -2.731 ----- 0.622 RESID 54 (E): -1.120 -0.343 ----- -2.030 ----- -0.910 RESID 55 (V): -8.619 -0.373 ----- -2.595 ----- -0.294 RESID 56 (D): -1.491 -0.144 ----- -4.072 ----- -0.074 RESID 57 (A): 8.835 -0.121 ----- -2.770 ----- 0.000 RESID 58 (D): -3.618 -0.212 ----- -3.936 ----- -0.350 RESID 59 (G): -0.389 ----- ----- -1.650 ----- -1.052 RESID 60 (N): 0.447 -0.254 ----- -3.502 ----- -0.372 RESID 61 (G): 5.893 ----- ----- -2.874 ----- 1.845 RESID 62 (T): -2.569 -0.178 ----- -3.122 ----- 0.230 RESID 63 (I): -1.294 0.119 ----- -2.974 ----- 0.625 RESID 64 (D): -1.759 -0.060 ----- -4.506 ----- -0.068 RESID 65 (F): -1.426 -0.425 ----- -2.521 ----- -0.120 RESID 67 (E): -0.203 -0.249 ----- -2.904 ----- -0.424 RESID 68 (F): 6.113 -0.490 ----- -1.090 ----- 1.432 RESID 69 (L): 0.165 -0.007 ----- -2.095 ----- 1.411 RESID 70 (T): 4.667 -0.358 ----- -1.052 ----- 0.443 RESID 71 (M): 2.721 -0.586 ----- -1.085 ----- 0.137 RESID 72 (M): 0.415 -0.774 ----- -2.733 ----- 0.225 RESID 73 (A): 1.556 -0.444 ----- -1.768 ----- 0.675 RESID 74 (R): -0.539 -0.400 ----- -1.902 ----- -0.130 RESID 75 (K): -0.893 -0.466 ----- -3.210 ----- -0.390 RESID 76 (M): 2.249 -0.274 ----- -3.187 ----- 0.075 RESID 77 (K): 2.446 -0.162 ----- -3.365 ----- -0.656 RESID 78 (D): -0.160 -0.212 ----- -2.767 ----- -0.634 RESID 79 (T): 0.851 -0.042 ----- -2.378 ----- -0.011 RESID 80 (D): 0.668 -0.762 ----- -3.656 ----- -0.209 RESID 81 (S): 0.401 -0.855 ----- -1.847 ----- -0.504 RESID 82 (E): 0.042 -0.220 ----- -2.916 ----- -0.350 RESID 83 (E): 2.555 -0.248 ----- -2.099 ----- -0.602 RESID 84 (E): -0.452 -0.684 ----- -1.327 ----- 0.088 RESID 85 (I): 1.197 -0.293 ----- -1.467 ----- 0.186 RESID 86 (R): 4.053 -0.149 ----- -0.953 ----- 0.337 RESID 87 (E): -2.412 -0.222 ----- -2.804 ----- 0.638 RESID 88 (A): -0.641 -0.467 ----- -3.054 ----- -0.007 RESID 89 (F): 0.387 -1.300 ----- -0.732 ----- 1.028 RESID 90 (R): -1.693 -0.161 ----- -2.137 ----- 0.284 RESID 91 (V): 0.259 -0.607 ----- -1.686 ----- -0.821 RESID 92 (F): -2.098 -0.327 ----- -2.047 ----- -0.810 RESID 93 (D): -1.997 -0.227 ----- -4.767 ----- 0.194 RESID 94 (K): 1.591 -0.344 ----- -2.901 ----- -0.894 RESID 95 (D): -4.050 -0.184 ----- -3.340 ----- 0.019 RESID 96 (G): 0.962 ----- ----- -1.096 ----- -0.483 RESID 97 (N): 2.167 0.076 ----- -3.479 ----- 0.030 RESID 98 (G): 6.390 ----- ----- -3.508 ----- 2.901 RESID 99 (Y): -1.439 -0.925 ----- -0.515 ----- 0.822 RESID 100 (I): 2.272 0.191 ----- -2.143 ----- 1.866 RESID 101 (S): 0.630 0.277 ----- -5.233 ----- 0.208 RESID 102 (A): -4.782 -0.828 ----- -0.845 ----- 0.437 RESID 103 (A): -2.931 -0.283 ----- -2.077 ----- 0.613 RESID 104 (E): 3.318 -0.498 ----- -1.001 ----- -0.490 RESID 105 (L): 2.059 -0.377 ----- -0.850 ----- 0.574 RESID 106 (R): -1.564 -0.088 ----- -2.015 ----- 1.139 RESID 107 (H): 2.502 -0.440 ----- -2.191 ----- -0.167 RESID 108 (V): -1.697 -0.335 ----- -2.320 ----- 0.142 RESID 109 (M): -1.115 -0.250 ----- -2.745 ----- 0.255 RESID 110 (T): 1.318 -0.294 ----- -2.090 ----- 0.344 RESID 111 (N): 3.289 -0.250 ----- -2.931 ----- -0.198 RESID 112 (L): 2.283 -0.249 ----- -1.216 ----- 0.138 RESID 113 (G): -1.783 ----- ----- -3.218 ----- -0.183 RESID 114 (E): 0.031 -0.667 ----- -3.314 ----- 0.168 RESID 115 (K): 4.775 0.037 ----- -3.504 ----- -0.060 RESID 116 (L): 3.016 0.097 ----- -4.762 ----- -0.290 RESID 117 (T): 2.487 0.221 ----- -1.902 ----- 1.300 RESID 118 (D): 0.663 -0.195 ----- -2.092 ----- -0.188 RESID 119 (E): 0.705 -0.139 ----- -1.591 ----- 0.976 RESID 120 (E): 0.974 -0.429 ----- -0.935 ----- -0.223 RESID 121 (V): 1.669 -0.419 ----- -1.720 ----- 0.196 RESID 122 (D): -0.288 -0.211 ----- -2.012 ----- -0.167 RESID 123 (E): 0.801 -0.305 ----- -1.673 ----- 0.345 RESID 124 (M): 4.327 -1.011 ----- 2.801 ----- -0.235 RESID 125 (I): -2.103 -0.274 ----- -4.678 ----- -0.018 RESID 126 (R): 0.487 -0.199 ----- -1.549 ----- 0.378 RESID 127 (E): -0.266 -0.442 ----- -1.329 ----- 0.184 RESID 128 (A): -4.981 0.108 ----- -2.920 ----- -0.274 RESID 129 (D): -1.714 -0.164 ----- -2.565 ----- 0.161 RESID 130 (I): 4.716 -0.146 ----- -2.500 ----- 0.196 RESID 131 (D): -3.018 -0.177 ----- -2.876 ----- 0.083 RESID 132 (G): -0.277 ----- ----- -1.177 ----- -0.647 RESID 133 (D): -0.366 -0.216 ----- -1.974 ----- 0.108 RESID 134 (G): 4.612 ----- ----- -2.435 ----- 2.096 RESID 135 (Q): -1.867 0.185 ----- -3.109 ----- 0.257 RESID 136 (V): 8.979 0.856 ----- -3.208 ----- 0.490 RESID 137 (N): 4.402 -0.379 ----- -4.271 ----- 0.830 RESID 138 (Y): 0.663 -0.181 ----- -0.656 ----- -0.372 RESID 139 (E): -0.902 -0.526 ----- -1.754 ----- -0.428 RESID 140 (E): -0.275 -0.336 ----- -2.812 ----- 1.041 RESID 141 (F): 5.296 -0.562 ----- -2.583 ----- 0.744 RESID 142 (V): 3.838 -0.784 ----- -1.036 ----- 1.006 RESID 143 (Q): 2.459 -0.414 ----- -1.696 ----- 0.272 RESID 144 (M): 2.570 -0.472 ----- -2.389 ----- -0.640 RESID 145 (M): -3.534 -0.345 ----- -4.662 ----- -0.375 RESID 146 (T): -4.418 0.299 ----- -5.665 ----- -0.627 RESID 147 (A): 2.026 -0.526 ----- -0.320 ----- -0.154 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 144 Average Difference: -0.460 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 154 Average Difference: 0.230 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.636 ppm Count: 143 Average Difference: 2.335 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 144 Average Difference: -0.133 +/- 0.641 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.185 -0.836 RESID 2 (D): HA 4.585 4.585 4.831 -0.246 RESID 2 (D): CA 51.960 51.960 54.039 -2.079 RESID 2 (D): H 8.502 8.502 8.433 0.069 RESID 3 (Q): N 119.648 119.648 120.371 -0.723 RESID 3 (Q): HA 4.212 4.212 4.550 -0.338 RESID 3 (Q): CA 52.735 52.735 55.134 -2.399 RESID 3 (Q): H 8.200 8.200 8.517 -0.317 RESID 4 (L): N 123.025 123.025 123.414 -0.389 RESID 4 (L): HA 4.540 4.540 5.015 -0.475 RESID 4 (L): CA 51.658 51.658 54.722 -3.064 RESID 4 (L): H 8.181 8.181 8.389 -0.208 RESID 5 (T): N 112.894 112.894 118.367 -5.473 RESID 5 (T): HA 4.271 4.271 4.544 -0.273 RESID 5 (T): CA 57.687 57.687 60.190 -2.503 RESID 5 (T): H 8.615 8.615 8.158 0.457 RESID 6 (E): N 120.209 120.209 120.543 -0.334 RESID 6 (E): HA 3.797 3.797 4.011 -0.214 RESID 6 (E): CA 57.247 57.247 59.468 -2.221 RESID 6 (E): H 8.882 8.882 8.702 0.180 RESID 7 (E): N 119.415 119.415 117.421 1.994 RESID 7 (E): HA 3.861 3.861 4.148 -0.287 RESID 7 (E): CA 57.198 57.198 58.608 -1.410 RESID 7 (E): H 8.545 8.545 8.551 -0.006 RESID 8 (Q): N 119.809 119.809 117.674 2.135 RESID 8 (Q): HA 3.861 3.861 4.337 -0.476 RESID 8 (Q): CA 55.976 55.976 57.340 -1.364 RESID 8 (Q): H 7.587 7.587 7.825 -0.238 RESID 9 (I): N 119.415 119.415 119.371 0.044 RESID 9 (I): HA 3.712 3.712 4.045 -0.333 RESID 9 (I): CA 63.796 63.796 63.800 -0.004 RESID 9 (I): H 8.268 8.268 7.679 0.589 RESID 10 (A): N 121.044 121.044 122.582 -1.538 RESID 10 (A): HA 3.925 3.925 4.079 -0.154 RESID 10 (A): CA 52.702 52.702 55.370 -2.668 RESID 10 (A): H 7.840 7.840 7.830 0.010 RESID 11 (E): N 119.113 119.113 116.187 2.926 RESID 11 (E): HA 3.949 3.949 4.249 -0.300 RESID 11 (E): CA 56.563 56.563 58.090 -1.527 RESID 11 (E): H 7.635 7.635 8.656 -1.021 RESID 12 (F): N 119.662 119.662 120.004 -0.342 RESID 12 (F): HA 4.777 4.777 4.604 0.173 RESID 12 (F): CA 56.954 56.954 60.697 -3.743 RESID 12 (F): H 8.446 8.446 7.877 0.569 RESID 13 (K): N 123.557 123.557 119.175 4.382 RESID 13 (K): HA 3.903 3.903 4.652 -0.749 RESID 13 (K): CA 57.296 57.296 59.223 -1.927 RESID 13 (K): H 9.107 9.107 8.946 0.161 RESID 14 (E): N 119.239 119.239 119.594 -0.355 RESID 14 (E): HA 3.949 3.949 4.175 -0.226 RESID 14 (E): CA 56.465 56.465 59.229 -2.764 RESID 14 (E): H 7.652 7.652 7.909 -0.257 RESID 15 (A): N 122.048 122.048 119.484 2.564 RESID 15 (A): HA 3.993 3.993 4.457 -0.464 RESID 15 (A): CA 52.751 52.751 54.102 -1.351 RESID 15 (A): H 7.781 7.781 8.164 -0.383 RESID 16 (F): N 118.962 118.962 119.069 -0.107 RESID 16 (F): HA 3.095 3.095 4.405 -1.310 RESID 16 (F): CA 59.544 59.544 59.236 0.308 RESID 16 (F): H 8.767 8.767 7.862 0.905 RESID 17 (S): N 111.534 111.534 113.940 -2.406 RESID 17 (S): HA 3.883 3.883 4.574 -0.691 RESID 17 (S): CA 58.567 58.567 61.541 -2.974 RESID 17 (S): H 7.828 7.828 8.714 -0.886 RESID 18 (L): N 121.260 121.260 118.916 2.344 RESID 18 (L): HA 3.861 3.861 4.403 -0.542 RESID 18 (L): CA 54.608 54.608 56.468 -1.861 RESID 18 (L): H 7.240 7.240 7.222 0.018 RESID 19 (F): N 114.235 114.235 112.980 1.255 RESID 19 (F): HA 3.963 3.963 4.164 -0.201 RESID 19 (F): CA 57.247 57.247 58.140 -0.893 RESID 19 (F): H 7.070 7.070 7.323 -0.253 RESID 20 (D): N 115.761 115.761 118.143 -2.382 RESID 20 (D): HA 4.343 4.343 4.616 -0.273 RESID 20 (D): CA 49.476 49.476 53.218 -3.742 RESID 20 (D): H 7.667 7.667 7.412 0.255 RESID 21 (K): N 124.906 124.906 121.060 3.846 RESID 21 (K): HA 3.786 3.786 3.997 -0.211 RESID 21 (K): CA 56.025 56.025 58.627 -2.602 RESID 21 (K): H 7.548 7.548 8.023 -0.475 RESID 22 (D): N 113.609 113.609 118.621 -5.012 RESID 22 (D): HA 4.431 4.431 4.745 -0.314 RESID 22 (D): CA 49.965 49.965 53.792 -3.827 RESID 22 (D): H 7.952 7.952 8.230 -0.278 RESID 23 (G): N 109.369 109.369 109.326 0.043 RESID 23 (G): CA 44.442 44.442 45.789 -1.347 RESID 23 (G): H 7.602 7.602 8.482 -0.880 RESID 24 (D): N 120.643 120.643 120.602 0.041 RESID 24 (D): HA 4.329 4.329 4.632 -0.303 RESID 24 (D): CA 51.040 51.040 53.703 -2.663 RESID 24 (D): H 8.266 8.266 8.579 -0.313 RESID 25 (G): N 113.205 113.205 107.004 6.201 RESID 25 (G): CA 42.683 42.683 45.370 -2.687 RESID 25 (G): H 10.543 10.543 8.252 2.291 RESID 26 (T): N 112.852 112.852 111.733 1.119 RESID 26 (T): HA 5.140 5.140 5.177 -0.037 RESID 26 (T): CA 56.954 56.954 60.224 -3.270 RESID 26 (T): H 8.020 8.020 7.588 0.432 RESID 27 (I): N 127.005 127.005 120.586 6.419 RESID 27 (I): HA 4.670 4.670 4.878 -0.208 RESID 27 (I): CA 57.931 57.931 59.035 -1.104 RESID 27 (I): H 9.689 9.689 8.154 1.535 RESID 28 (T): N 116.439 116.439 117.030 -0.591 RESID 28 (T): HA 4.713 4.713 4.707 0.006 RESID 28 (T): CA 56.612 56.612 61.832 -5.220 RESID 28 (T): H 8.275 8.275 9.075 -0.800 RESID 29 (T): N 113.258 113.258 118.333 -5.075 RESID 29 (T): HA 3.612 3.612 3.977 -0.365 RESID 29 (T): CA 63.845 63.845 64.624 -0.779 RESID 29 (T): H 9.057 9.057 9.080 -0.023 RESID 30 (K): N 121.230 121.230 119.438 1.792 RESID 30 (K): HA 4.003 4.003 4.196 -0.193 RESID 30 (K): CA 56.465 56.465 58.735 -2.270 RESID 30 (K): H 7.578 7.578 8.248 -0.670 RESID 31 (E): N 122.002 122.002 120.196 1.806 RESID 31 (E): HA 3.840 3.840 4.109 -0.269 RESID 31 (E): CA 57.149 57.149 58.716 -1.567 RESID 31 (E): H 7.712 7.712 7.674 0.038 RESID 32 (L): N 119.182 119.182 119.914 -0.732 RESID 32 (L): HA 3.925 3.925 4.195 -0.270 RESID 32 (L): CA 55.529 55.529 58.238 -2.709 RESID 32 (L): H 8.520 8.520 7.627 0.893 RESID 33 (G): N 103.688 103.688 103.255 0.433 RESID 33 (G): CA 45.664 45.664 47.067 -1.403 RESID 33 (G): H 8.384 8.384 8.690 -0.306 RESID 34 (T): N 117.399 117.399 117.001 0.398 RESID 34 (T): HA 3.816 3.816 4.149 -0.333 RESID 34 (T): CA 64.285 64.285 65.745 -1.460 RESID 34 (T): H 7.928 7.928 7.660 0.268 RESID 35 (V): N 120.256 120.256 121.097 -0.841 RESID 35 (V): H 7.091 7.091 7.088 0.003 RESID 36 (M): N 117.757 117.757 119.414 -1.657 RESID 36 (M): HA 3.861 3.861 4.042 -0.181 RESID 36 (M): CA 57.101 57.101 59.733 -2.632 RESID 36 (M): H 8.321 8.321 8.634 -0.313 RESID 37 (R): N 117.647 117.647 118.381 -0.734 RESID 37 (R): HA 4.654 4.654 4.025 0.629 RESID 37 (R): CA 56.172 56.172 58.882 -2.710 RESID 37 (R): H 8.236 8.236 8.090 0.146 RESID 38 (S): N 118.974 118.974 114.043 4.931 RESID 38 (S): HA 4.074 4.074 4.273 -0.199 RESID 38 (S): CA 59.251 59.251 60.869 -1.618 RESID 38 (S): H 7.874 7.874 7.383 0.491 RESID 39 (L): N 118.804 118.804 115.986 2.818 RESID 39 (L): HA 4.074 4.074 3.997 0.077 RESID 39 (L): CA 51.333 51.333 55.532 -4.199 RESID 39 (L): H 7.258 7.258 7.618 -0.360 RESID 40 (G): N 104.887 104.887 105.118 -0.231 RESID 40 (G): CA 42.878 42.878 44.668 -1.790 RESID 40 (G): H 7.462 7.462 7.679 -0.217 RESID 41 (Q): N 118.032 118.032 120.802 -2.770 RESID 41 (Q): HA 4.390 4.390 4.469 -0.079 RESID 41 (Q): CA 51.187 51.187 54.593 -3.406 RESID 41 (Q): H 7.860 7.860 7.769 0.091 RESID 42 (N): N 115.627 115.627 121.892 -6.265 RESID 42 (N): HA 5.054 5.054 4.976 0.078 RESID 42 (N): CA 48.694 48.694 50.318 -1.623 RESID 42 (N): H 8.566 8.566 8.446 0.120 RESID 44 (T): N 113.553 113.553 114.819 -1.266 RESID 44 (T): HA 4.321 4.321 4.196 0.125 RESID 44 (T): CA 57.638 57.638 61.856 -4.218 RESID 44 (T): H 8.907 8.907 8.273 0.634 RESID 45 (E): N 120.447 120.447 121.811 -1.364 RESID 45 (E): HA 3.817 3.817 3.946 -0.129 RESID 45 (E): CA 57.101 57.101 59.993 -2.892 RESID 45 (E): H 8.654 8.654 8.819 -0.165 RESID 46 (A): N 120.615 120.615 121.413 -0.798 RESID 46 (A): HA 3.925 3.925 4.312 -0.387 RESID 46 (A): CA 52.311 52.311 54.339 -2.028 RESID 46 (A): H 8.137 8.137 8.101 0.036 RESID 47 (E): N 118.078 118.078 117.773 0.305 RESID 47 (E): HA 3.876 3.876 4.133 -0.257 RESID 47 (E): CA 56.270 56.270 58.799 -2.529 RESID 47 (E): H 7.589 7.589 8.525 -0.936 RESID 48 (L): N 120.241 120.241 114.063 6.178 RESID 48 (L): HA 3.927 3.927 4.554 -0.627 RESID 48 (L): CA 55.048 55.048 56.812 -1.764 RESID 48 (L): H 7.868 7.868 7.359 0.509 RESID 49 (Q): N 117.939 117.939 119.300 -1.361 RESID 49 (Q): HA 3.901 3.901 4.145 -0.244 RESID 49 (Q): CA 55.732 55.732 58.122 -2.390 RESID 49 (Q): H 8.031 8.031 7.694 0.337 RESID 50 (D): N 119.284 119.284 120.036 -0.752 RESID 50 (D): HA 4.179 4.179 4.578 -0.399 RESID 50 (D): CA 54.706 54.706 56.844 -2.138 RESID 50 (D): H 8.010 8.010 7.791 0.219 RESID 51 (M): N 119.253 119.253 117.172 2.081 RESID 51 (M): HA 3.923 3.923 4.286 -0.363 RESID 51 (M): CA 56.563 56.563 58.522 -1.959 RESID 51 (M): H 7.609 7.609 7.278 0.331 RESID 52 (I): N 117.584 117.584 117.323 0.261 RESID 52 (I): HA 3.328 3.328 3.881 -0.553 RESID 52 (I): CA 61.890 61.890 63.254 -1.364 RESID 52 (I): H 7.514 7.514 7.920 -0.406 RESID 53 (N): N 117.126 117.126 118.123 -0.997 RESID 53 (N): HA 4.222 4.222 4.624 -0.402 RESID 53 (N): CA 53.093 53.093 55.684 -2.591 RESID 53 (N): H 8.418 8.418 7.884 0.534 RESID 54 (E): N 116.395 116.395 116.134 0.261 RESID 54 (E): HA 3.861 3.861 4.238 -0.377 RESID 54 (E): CA 56.123 56.123 57.553 -1.430 RESID 54 (E): H 7.460 7.460 7.800 -0.340 RESID 55 (V): N 108.622 108.622 116.822 -8.200 RESID 55 (V): HA 3.905 3.905 4.261 -0.356 RESID 55 (V): CA 58.176 58.176 61.807 -3.631 RESID 55 (V): H 7.044 7.044 7.730 -0.686 RESID 56 (D): N 121.492 121.492 123.887 -2.395 RESID 56 (D): HA 4.463 4.463 4.579 -0.116 RESID 56 (D): CA 50.991 50.991 54.960 -3.969 RESID 56 (D): H 7.560 7.560 7.855 -0.295 RESID 57 (A): N 131.811 131.811 123.404 8.407 RESID 57 (A): HA 4.053 4.053 4.056 -0.003 RESID 57 (A): CA 51.480 51.480 54.384 -2.904 RESID 57 (A): H 8.359 8.359 8.387 -0.028 RESID 58 (D): N 113.609 113.609 116.839 -3.230 RESID 58 (D): HA 4.453 4.453 4.663 -0.210 RESID 58 (D): CA 49.916 49.916 53.898 -3.982 RESID 58 (D): H 7.978 7.978 8.324 -0.346 RESID 59 (G): N 108.143 108.143 109.029 -0.886 RESID 59 (G): CA 44.491 44.491 45.893 -1.402 RESID 59 (G): H 7.424 7.424 8.246 -0.822 RESID 60 (N): N 118.109 118.109 120.526 -2.417 RESID 60 (N): HA 4.492 4.492 4.706 -0.214 RESID 60 (N): CA 49.769 49.769 52.798 -3.029 RESID 60 (N): H 7.916 7.916 8.398 -0.482 RESID 61 (G): N 113.247 113.247 107.753 5.494 RESID 61 (G): CA 42.878 42.878 46.019 -3.141 RESID 61 (G): H 10.485 10.485 8.288 2.197 RESID 62 (T): N 108.699 108.699 109.946 -1.247 RESID 62 (T): HA 4.606 4.606 5.112 -0.506 RESID 62 (T): CA 56.661 56.661 59.980 -3.319 RESID 62 (T): H 7.511 7.511 7.256 0.255 RESID 63 (I): N 122.717 122.717 122.691 0.026 RESID 63 (I): HA 4.606 4.606 4.457 0.149 RESID 63 (I): CA 57.101 57.101 59.608 -2.507 RESID 63 (I): H 8.732 8.732 8.101 0.631 RESID 64 (D): N 127.818 127.818 128.392 -0.574 RESID 64 (D): HA 5.075 5.075 5.156 -0.081 RESID 64 (D): CA 49.378 49.378 54.828 -5.450 RESID 64 (D): H 8.707 8.707 8.212 0.495 RESID 65 (F): N 118.653 118.653 119.468 -0.815 RESID 65 (F): HA 3.861 3.861 4.506 -0.645 RESID 65 (F): CA 60.717 60.717 62.831 -2.115 RESID 65 (F): H 8.847 8.847 8.845 0.002 RESID 67 (E): N 117.690 117.690 115.793 1.897 RESID 67 (E): HA 3.861 3.861 4.289 -0.428 RESID 67 (E): CA 56.337 56.337 57.765 -1.428 RESID 67 (E): H 7.948 7.948 8.506 -0.558 RESID 68 (F): N 123.348 123.348 117.471 5.877 RESID 68 (F): HA 3.840 3.840 4.465 -0.625 RESID 68 (F): CA 58.727 58.727 59.444 -0.717 RESID 68 (F): H 8.760 8.760 7.456 1.304 RESID 69 (L): N 118.822 118.822 118.473 0.349 RESID 69 (L): HA 3.801 3.801 3.881 -0.080 RESID 69 (L): CA 55.158 55.158 55.864 -0.706 RESID 69 (L): H 8.400 8.400 7.208 1.192 RESID 70 (T): N 116.379 116.379 113.186 3.193 RESID 70 (T): HA 3.641 3.641 3.861 -0.220 RESID 70 (T): CA 63.843 63.843 65.159 -1.316 RESID 70 (T): H 7.540 7.540 7.564 -0.024 RESID 71 (M): N 121.678 121.678 118.328 3.350 RESID 71 (M): HA 3.752 3.752 4.345 -0.593 RESID 71 (M): CA 56.303 56.303 56.291 0.012 RESID 71 (M): H 7.721 7.721 8.249 -0.528 RESID 72 (M): N 116.476 116.476 116.380 0.096 RESID 72 (M): HA 3.774 3.774 4.476 -0.702 RESID 72 (M): CA 53.307 53.307 56.736 -3.429 RESID 72 (M): H 7.969 7.969 7.456 0.513 RESID 73 (A): N 121.540 121.540 121.925 -0.385 RESID 73 (A): HA 3.880 3.880 4.265 -0.385 RESID 73 (A): CA 52.095 52.095 53.698 -1.603 RESID 73 (A): H 8.059 8.059 7.855 0.204 RESID 74 (R): N 115.761 115.761 117.802 -2.041 RESID 74 (R): HA 3.883 3.883 4.318 -0.435 RESID 74 (R): CA 55.731 55.731 57.496 -1.766 RESID 74 (R): H 7.353 7.353 7.557 -0.204 RESID 75 (K): N 117.213 117.213 117.149 0.064 RESID 75 (K): HA 3.905 3.905 4.311 -0.406 RESID 75 (K): CA 53.947 53.947 57.131 -3.184 RESID 75 (K): H 7.621 7.621 7.902 -0.281 RESID 76 (M): N 117.986 117.986 117.721 0.265 RESID 76 (M): HA 4.212 4.212 4.354 -0.142 RESID 76 (M): CA 53.947 53.947 57.599 -3.652 RESID 76 (M): H 7.779 7.779 7.715 0.064 RESID 77 (K): N 119.979 119.979 117.107 2.872 RESID 77 (K): HA 4.212 4.212 4.243 -0.031 RESID 77 (K): CA 54.283 54.283 57.502 -3.219 RESID 77 (K): H 7.646 7.646 8.051 -0.405 RESID 78 (D): N 119.333 119.333 118.679 0.654 RESID 78 (D): HA 4.562 4.562 4.652 -0.090 RESID 78 (D): CA 52.061 52.061 54.656 -2.595 RESID 78 (D): H 8.007 8.007 8.509 -0.502 RESID 79 (T): N 112.721 112.721 110.648 2.073 RESID 79 (T): HA 4.625 4.625 4.611 0.014 RESID 79 (T): CA 59.030 59.030 62.071 -3.041 RESID 79 (T): H 7.590 7.590 7.645 -0.055 RESID 80 (D): N 122.829 122.829 122.534 0.295 RESID 80 (D): HA 4.180 4.180 4.874 -0.694 RESID 80 (D): CA 50.850 50.850 54.560 -3.710 RESID 80 (D): H 8.349 8.349 8.476 -0.127 RESID 81 (S): N 117.571 117.571 116.732 0.839 RESID 81 (S): HA 3.861 3.861 4.770 -0.909 RESID 81 (S): CA 57.717 57.717 59.439 -1.722 RESID 81 (S): H 8.235 8.235 8.690 -0.455 RESID 82 (E): N 121.904 121.904 121.730 0.174 RESID 82 (E): HA 3.883 3.883 4.057 -0.174 RESID 82 (E): CA 56.707 56.707 59.780 -3.073 RESID 82 (E): H 8.372 8.372 8.730 -0.358 RESID 83 (E): N 119.340 119.340 116.965 2.375 RESID 83 (E): HA 3.883 3.883 4.137 -0.254 RESID 83 (E): CA 56.606 56.606 58.764 -2.158 RESID 83 (E): H 8.036 8.036 8.683 -0.647 RESID 84 (E): N 118.279 118.279 118.827 -0.548 RESID 84 (E): HA 3.871 3.871 4.452 -0.581 RESID 84 (E): CA 56.606 56.606 58.035 -1.429 RESID 84 (E): H 8.153 8.153 8.119 0.034 RESID 85 (I): N 120.905 120.905 118.677 2.228 RESID 85 (I): HA 3.584 3.584 4.004 -0.420 RESID 85 (I): CA 63.439 63.439 64.739 -1.300 RESID 85 (I): H 7.910 7.910 7.597 0.313 RESID 86 (R): N 121.722 121.722 117.843 3.879 RESID 86 (R): HA 3.927 3.927 4.238 -0.311 RESID 86 (R): CA 57.515 57.515 58.449 -0.934 RESID 86 (R): H 8.227 8.227 7.685 0.542 RESID 87 (E): N 118.369 118.369 121.041 -2.672 RESID 87 (E): HA 3.861 3.861 4.171 -0.310 RESID 87 (E): CA 56.606 56.606 59.001 -2.394 RESID 87 (E): H 8.156 8.156 7.743 0.413 RESID 88 (A): N 120.389 120.389 121.906 -1.517 RESID 88 (A): HA 3.949 3.949 4.402 -0.453 RESID 88 (A): CA 52.263 52.263 55.337 -3.074 RESID 88 (A): H 7.884 7.884 7.835 0.049 RESID 89 (F): N 118.191 118.191 117.565 0.626 RESID 89 (F): HA 3.115 3.115 4.586 -1.471 RESID 89 (F): CA 59.703 59.703 59.530 0.173 RESID 89 (F): H 8.446 8.446 8.044 0.402 RESID 90 (R): N 116.070 116.070 118.526 -2.456 RESID 90 (R): HA 3.905 3.905 4.221 -0.316 RESID 90 (R): CA 56.168 56.168 58.328 -2.160 RESID 90 (R): H 7.762 7.762 7.676 0.086 RESID 91 (V): N 118.202 118.202 118.778 -0.576 RESID 91 (V): HA 3.243 3.243 3.876 -0.633 RESID 91 (V): CA 63.357 63.357 64.186 -0.830 RESID 91 (V): H 7.229 7.229 8.060 -0.831 RESID 92 (F): N 113.143 113.143 115.142 -1.999 RESID 92 (F): HA 3.967 3.967 4.326 -0.359 RESID 92 (F): CA 58.029 58.029 60.227 -2.198 RESID 92 (F): H 6.690 6.690 7.571 -0.881 RESID 93 (D): N 116.549 116.549 119.535 -2.986 RESID 93 (D): HA 4.436 4.436 4.822 -0.386 RESID 93 (D): CA 49.525 49.525 54.745 -5.220 RESID 93 (D): H 7.860 7.860 7.826 0.034 RESID 94 (K): N 125.339 125.339 123.456 1.883 RESID 94 (K): HA 3.776 3.776 4.271 -0.495 RESID 94 (K): CA 55.976 55.976 58.478 -2.502 RESID 94 (K): H 7.595 7.595 8.567 -0.972 RESID 95 (D): N 114.015 114.015 116.449 -2.434 RESID 95 (D): HA 4.415 4.415 4.701 -0.286 RESID 95 (D): CA 50.307 50.307 53.444 -3.137 RESID 95 (D): H 8.091 8.091 8.179 -0.088 RESID 96 (G): N 109.044 109.044 108.842 0.202 RESID 96 (G): CA 44.344 44.344 45.715 -1.371 RESID 96 (G): H 7.659 7.659 8.342 -0.683 RESID 97 (N): N 119.575 119.575 117.506 2.069 RESID 97 (N): HA 4.500 4.500 4.465 0.035 RESID 97 (N): CA 49.916 49.916 53.635 -3.719 RESID 97 (N): H 8.243 8.243 8.342 -0.099 RESID 98 (G): N 112.392 112.392 105.730 6.662 RESID 98 (G): CA 42.292 42.292 45.466 -3.174 RESID 98 (G): H 10.445 10.445 7.745 2.700 RESID 99 (Y): N 116.256 116.256 116.961 -0.705 RESID 99 (Y): HA 4.841 4.841 5.928 -1.087 RESID 99 (Y): CA 53.582 53.582 54.409 -0.827 RESID 99 (Y): H 7.568 7.568 6.957 0.611 RESID 100 (I): N 127.103 127.103 124.323 2.780 RESID 100 (I): HA 4.457 4.457 4.398 0.059 RESID 100 (I): CA 58.616 58.616 60.946 -2.330 RESID 100 (I): H 9.957 9.957 7.998 1.959 RESID 101 (S): N 123.768 123.768 122.358 1.410 RESID 101 (S): HA 4.711 4.711 4.501 0.210 RESID 101 (S): CA 52.897 52.897 58.197 -5.300 RESID 101 (S): H 8.845 8.845 8.289 0.556 RESID 102 (A): N 122.940 122.940 127.980 -5.040 RESID 102 (A): HA 3.733 3.733 4.218 -0.485 RESID 102 (A): CA 53.093 53.093 54.105 -1.012 RESID 102 (A): H 9.185 9.185 8.764 0.421 RESID 103 (A): N 118.443 118.443 120.944 -2.501 RESID 103 (A): HA 3.861 3.861 4.032 -0.171 RESID 103 (A): CA 52.409 52.409 54.873 -2.465 RESID 103 (A): H 8.132 8.132 7.563 0.569 RESID 104 (E): N 120.268 120.268 116.561 3.707 RESID 104 (E): HA 3.839 3.839 4.535 -0.696 RESID 104 (E): CA 56.563 56.563 58.297 -1.734 RESID 104 (E): H 7.782 7.782 8.226 -0.444 RESID 105 (L): N 121.501 121.501 119.996 1.505 RESID 105 (L): HA 3.962 3.962 4.324 -0.362 RESID 105 (L): CA 55.732 55.732 56.554 -0.822 RESID 105 (L): H 8.231 8.231 7.563 0.668 RESID 106 (R): N 118.625 118.625 119.077 -0.452 RESID 106 (R): HA 3.861 3.861 3.918 -0.057 RESID 106 (R): CA 57.345 57.345 59.279 -1.934 RESID 106 (R): H 8.774 8.774 7.889 0.885 RESID 107 (H): N 119.052 119.052 117.393 1.659 RESID 107 (H): HA 3.876 3.876 4.312 -0.436 RESID 107 (H): CA 56.807 56.807 59.544 -2.737 RESID 107 (H): H 7.946 7.946 7.777 0.169 RESID 108 (V): N 119.160 119.160 120.538 -1.378 RESID 108 (V): HA 3.442 3.442 3.622 -0.180 RESID 108 (V): CA 64.285 64.285 66.246 -1.961 RESID 108 (V): H 7.713 7.713 7.495 0.218 RESID 109 (M): N 115.318 115.318 115.072 0.246 RESID 109 (M): HA 4.139 4.139 4.252 -0.113 RESID 109 (M): CA 54.461 54.461 56.985 -2.524 RESID 109 (M): H 8.130 8.130 8.279 -0.149 RESID 110 (T): N 116.846 116.846 116.299 0.547 RESID 110 (T): HA 3.879 3.879 4.157 -0.278 RESID 110 (T): CA 63.845 63.845 65.851 -2.006 RESID 110 (T): H 8.515 8.515 7.814 0.701 RESID 111 (N): N 123.887 123.887 120.559 3.328 RESID 111 (N): HA 4.202 4.202 4.549 -0.347 RESID 111 (N): CA 53.093 53.093 55.673 -2.580 RESID 111 (N): H 7.877 7.877 8.218 -0.341 RESID 112 (L): N 118.372 118.372 116.424 1.948 RESID 112 (L): HA 4.124 4.124 4.350 -0.226 RESID 112 (L): CA 52.653 52.653 54.301 -1.648 RESID 112 (L): H 7.672 7.672 7.299 0.373 RESID 113 (G): N 106.860 106.860 108.825 -1.965 RESID 113 (G): CA 42.536 42.536 45.587 -3.051 RESID 113 (G): H 7.704 7.704 7.712 -0.008 RESID 114 (E): N 120.133 120.133 119.383 0.750 RESID 114 (E): HA 4.168 4.168 4.444 -0.276 RESID 114 (E): CA 52.067 52.067 55.165 -3.098 RESID 114 (E): H 7.871 7.871 7.846 0.025 RESID 115 (K): N 124.987 124.987 119.878 5.109 RESID 115 (K): HA 4.223 4.223 4.176 0.047 RESID 115 (K): CA 52.848 52.848 56.538 -3.690 RESID 115 (K): H 8.494 8.494 8.473 0.021 RESID 116 (L): N 124.868 124.868 122.882 1.986 RESID 116 (L): HA 4.244 4.244 4.025 0.219 RESID 116 (L): CA 51.089 51.089 55.493 -4.404 RESID 116 (L): H 7.978 7.978 8.230 -0.252 RESID 117 (T): N 114.337 114.337 113.166 1.171 RESID 117 (T): HA 4.611 4.611 4.235 0.376 RESID 117 (T): CA 57.834 57.834 61.105 -3.272 RESID 117 (T): H 9.129 9.129 8.073 1.056 RESID 118 (D): N 120.881 120.881 121.297 -0.416 RESID 118 (D): HA 4.031 4.031 4.301 -0.270 RESID 118 (D): CA 55.243 55.243 57.000 -1.757 RESID 118 (D): H 8.767 8.767 8.906 -0.139 RESID 119 (E): N 119.298 119.298 116.396 2.902 RESID 119 (E): HA 3.927 3.927 4.607 -0.680 RESID 119 (E): CA 57.149 57.149 58.005 -0.856 RESID 119 (E): H 8.521 8.521 8.462 0.059 RESID 120 (E): N 120.118 120.118 118.714 1.404 RESID 120 (E): HA 3.847 3.847 4.213 -0.366 RESID 120 (E): CA 56.319 56.319 57.985 -1.666 RESID 120 (E): H 7.577 7.577 7.794 -0.217 RESID 121 (V): N 122.079 122.079 120.348 1.731 RESID 121 (V): HA 3.423 3.423 3.916 -0.493 RESID 121 (V): CA 64.090 64.090 64.802 -0.712 RESID 121 (V): H 7.852 7.852 7.772 0.080 RESID 122 (D): N 120.225 120.225 120.039 0.186 RESID 122 (D): HA 4.170 4.170 4.292 -0.122 RESID 122 (D): CA 54.901 54.901 57.691 -2.790 RESID 122 (D): H 7.882 7.882 7.991 -0.109 RESID 123 (E): N 119.175 119.175 118.934 0.241 RESID 123 (E): HA 3.796 3.796 3.994 -0.198 RESID 123 (E): CA 56.612 56.612 58.586 -1.974 RESID 123 (E): H 7.814 7.814 8.158 -0.344 RESID 124 (M): N 119.067 119.067 112.939 6.128 RESID 124 (M): HA 3.818 3.818 5.026 -1.208 RESID 124 (M): CA 56.905 56.905 57.279 -0.374 RESID 124 (M): H 7.431 7.431 7.814 -0.383 RESID 125 (I): N 118.171 118.171 120.214 -2.043 RESID 125 (I): HA 3.380 3.380 3.815 -0.435 RESID 125 (I): CA 60.131 60.131 62.325 -2.194 RESID 125 (I): H 7.710 7.710 8.275 -0.565 RESID 126 (R): N 117.910 117.910 117.671 0.239 RESID 126 (R): HA 3.883 3.883 4.051 -0.168 RESID 126 (R): CA 56.673 56.673 58.449 -1.776 RESID 126 (R): H 7.951 7.951 7.560 0.391 RESID 127 (E): N 117.507 117.507 117.527 -0.020 RESID 127 (E): HA 3.861 3.861 4.214 -0.353 RESID 127 (E): CA 56.319 56.319 57.899 -1.580 RESID 127 (E): H 7.600 7.600 7.424 0.176 RESID 128 (A): N 116.595 116.595 120.857 -4.262 RESID 128 (A): HA 4.500 4.500 4.355 0.145 RESID 128 (A): CA 48.205 48.205 51.409 -3.204 RESID 128 (A): H 7.171 7.171 7.800 -0.629 RESID 129 (D): N 118.048 118.048 120.794 -2.746 RESID 129 (D): HA 4.351 4.351 4.503 -0.152 RESID 129 (D): CA 51.822 51.822 54.906 -3.084 RESID 129 (D): H 7.830 7.830 7.882 -0.052 RESID 130 (I): N 128.000 128.000 122.421 5.579 RESID 130 (I): HA 3.797 3.797 3.973 -0.176 RESID 130 (I): CA 60.522 60.522 62.895 -2.373 RESID 130 (I): H 8.140 8.140 8.134 0.006 RESID 131 (D): N 116.678 116.678 119.935 -3.257 RESID 131 (D): HA 4.343 4.343 4.561 -0.218 RESID 131 (D): CA 51.187 51.187 54.097 -2.910 RESID 131 (D): H 8.188 8.188 7.939 0.249 RESID 132 (G): N 108.469 108.469 107.965 0.504 RESID 132 (G): CA 44.638 44.638 45.674 -1.036 RESID 132 (G): H 7.551 7.551 8.476 -0.925 RESID 133 (D): N 120.377 120.377 121.093 -0.716 RESID 133 (D): HA 4.329 4.329 4.650 -0.321 RESID 133 (D): CA 50.942 50.942 52.756 -1.814 RESID 133 (D): H 8.211 8.211 7.917 0.294 RESID 134 (G): N 112.182 112.182 107.039 5.143 RESID 134 (G): CA 43.122 43.122 45.564 -2.442 RESID 134 (G): H 9.933 9.933 8.614 1.319 RESID 135 (Q): N 115.288 115.288 116.455 -1.167 RESID 135 (Q): HA 4.844 4.844 4.632 0.212 RESID 135 (Q): CA 50.454 50.454 53.761 -3.307 RESID 135 (Q): H 7.840 7.840 7.395 0.445 RESID 136 (V): N 125.238 125.238 116.428 8.810 RESID 136 (V): HA 5.139 5.139 4.268 0.871 RESID 136 (V): CA 58.713 58.713 60.071 -1.358 RESID 136 (V): H 8.977 8.977 8.325 0.652 RESID 137 (N): N 129.014 129.014 123.856 5.158 RESID 137 (N): HA 5.156 5.156 5.699 -0.543 RESID 137 (N): CA 48.352 48.352 51.613 -3.261 RESID 137 (N): H 9.391 9.391 8.389 1.002 RESID 138 (Y): N 118.562 118.562 118.600 -0.038 RESID 138 (Y): HA 4.277 4.277 4.600 -0.323 RESID 138 (Y): CA 59.669 59.669 60.549 -0.880 RESID 138 (Y): H 8.153 8.153 8.777 -0.624 RESID 139 (E): N 118.555 118.555 118.959 -0.404 RESID 139 (E): HA 3.511 3.511 4.037 -0.526 RESID 139 (E): CA 57.540 57.540 58.443 -0.903 RESID 139 (E): H 7.985 7.985 8.097 -0.112 RESID 140 (E): N 119.774 119.774 120.295 -0.521 RESID 140 (E): HA 3.774 3.774 4.020 -0.246 RESID 140 (E): CA 56.025 56.025 58.736 -2.711 RESID 140 (E): H 8.665 8.665 7.470 1.195 RESID 141 (F): N 124.147 124.147 118.004 6.143 RESID 141 (F): HA 3.627 3.627 4.129 -0.502 RESID 141 (F): CA 59.447 59.447 61.761 -2.314 RESID 141 (F): H 8.520 8.520 7.505 1.015 RESID 142 (V): N 119.144 119.144 115.491 3.653 RESID 142 (V): HA 2.947 2.947 3.830 -0.883 RESID 142 (V): CA 64.432 64.432 65.697 -1.264 RESID 142 (V): H 8.642 8.642 7.554 1.088 RESID 143 (Q): N 120.173 120.173 118.104 2.069 RESID 143 (Q): HA 3.726 3.726 4.175 -0.449 RESID 143 (Q): CA 56.514 56.514 58.250 -1.736 RESID 143 (Q): H 7.795 7.795 7.576 0.219 RESID 144 (M): N 118.573 118.573 115.736 2.837 RESID 144 (M): HA 3.832 3.832 4.304 -0.472 RESID 144 (M): CA 55.683 55.683 56.735 -1.052 RESID 144 (M): H 7.401 7.401 7.698 -0.297 RESID 145 (M): N 114.177 114.177 115.823 -1.646 RESID 145 (M): HA 3.905 3.905 4.287 -0.382 RESID 145 (M): CA 53.630 53.630 58.042 -4.412 RESID 145 (M): H 7.531 7.531 7.742 -0.211 RESID 146 (T): N 109.158 109.158 112.826 -3.668 RESID 146 (T): HA 4.587 4.587 4.369 0.218 RESID 146 (T): CA 59.251 59.251 63.318 -4.067 RESID 146 (T): H 7.587 7.587 7.914 -0.327 RESID 147 (A): N 126.868 126.868 122.979 3.889 RESID 147 (A): HA 4.095 4.095 4.525 -0.430 RESID 147 (A): CA 50.307 50.307 51.470 -1.163 RESID 147 (A): H 7.381 7.381 7.248 0.133 N HA C CA CB H RESID 3 (Q): -0.723 -0.338 ----- -2.399 ----- -0.317 RESID 4 (L): -0.389 -0.475 ----- -3.064 ----- -0.208 RESID 5 (T): -5.473 -0.273 ----- -2.503 ----- 0.457 RESID 6 (E): -0.334 -0.214 ----- -2.221 ----- 0.180 RESID 7 (E): 1.994 -0.287 ----- -1.410 ----- -0.006 RESID 8 (Q): 2.135 -0.476 ----- -1.364 ----- -0.238 RESID 9 (I): 0.044 -0.333 ----- -0.004 ----- 0.589 RESID 10 (A): -1.538 -0.154 ----- -2.668 ----- 0.010 RESID 11 (E): 2.926 -0.300 ----- -1.527 ----- -1.021 RESID 12 (F): -0.342 0.173 ----- -3.743 ----- 0.569 RESID 13 (K): 4.382 -0.749 ----- -1.927 ----- 0.161 RESID 14 (E): -0.355 -0.226 ----- -2.764 ----- -0.257 RESID 15 (A): 2.564 -0.464 ----- -1.351 ----- -0.383 RESID 16 (F): -0.107 -1.310 ----- 0.308 ----- 0.905 RESID 17 (S): -2.406 -0.691 ----- -2.974 ----- -0.886 RESID 18 (L): 2.344 -0.542 ----- -1.861 ----- 0.018 RESID 19 (F): 1.255 -0.201 ----- -0.893 ----- -0.253 RESID 20 (D): -2.382 -0.273 ----- -3.742 ----- 0.255 RESID 21 (K): 3.846 -0.211 ----- -2.602 ----- -0.475 RESID 22 (D): -5.012 -0.314 ----- -3.827 ----- -0.278 RESID 23 (G): 0.043 ----- ----- -1.347 ----- -0.880 RESID 24 (D): 0.041 -0.303 ----- -2.663 ----- -0.313 RESID 25 (G): 6.201 ----- ----- -2.687 ----- 2.291 RESID 26 (T): 1.119 -0.037 ----- -3.270 ----- 0.432 RESID 27 (I): 6.419 -0.208 ----- -1.104 ----- 1.535 RESID 28 (T): -0.591 0.006 ----- -5.220 ----- -0.800 RESID 29 (T): -5.075 -0.365 ----- -0.779 ----- -0.023 RESID 30 (K): 1.792 -0.193 ----- -2.270 ----- -0.670 RESID 31 (E): 1.806 -0.269 ----- -1.567 ----- 0.038 RESID 32 (L): -0.732 -0.270 ----- -2.709 ----- 0.893 RESID 33 (G): 0.433 ----- ----- -1.403 ----- -0.306 RESID 34 (T): 0.398 -0.333 ----- -1.460 ----- 0.268 RESID 35 (V): -0.841 ----- ----- ----- ----- 0.003 RESID 36 (M): -1.657 -0.181 ----- -2.632 ----- -0.313 RESID 37 (R): -0.734 0.629 ----- -2.710 ----- 0.146 RESID 38 (S): 4.931 -0.199 ----- -1.618 ----- 0.491 RESID 39 (L): 2.818 0.077 ----- -4.199 ----- -0.360 RESID 40 (G): -0.231 ----- ----- -1.790 ----- -0.217 RESID 41 (Q): -2.770 -0.079 ----- -3.406 ----- 0.091 RESID 42 (N): -6.265 0.078 ----- -1.623 ----- 0.120 RESID 44 (T): -1.266 0.125 ----- -4.218 ----- 0.634 RESID 45 (E): -1.364 -0.129 ----- -2.892 ----- -0.165 RESID 46 (A): -0.798 -0.387 ----- -2.028 ----- 0.036 RESID 47 (E): 0.305 -0.257 ----- -2.529 ----- -0.936 RESID 48 (L): 6.178 -0.627 ----- -1.764 ----- 0.509 RESID 49 (Q): -1.361 -0.244 ----- -2.390 ----- 0.337 RESID 50 (D): -0.752 -0.399 ----- -2.138 ----- 0.219 RESID 51 (M): 2.081 -0.363 ----- -1.959 ----- 0.331 RESID 52 (I): 0.261 -0.553 ----- -1.364 ----- -0.406 RESID 53 (N): -0.997 -0.402 ----- -2.591 ----- 0.534 RESID 54 (E): 0.261 -0.377 ----- -1.430 ----- -0.340 RESID 55 (V): -8.200 -0.356 ----- -3.631 ----- -0.686 RESID 56 (D): -2.395 -0.116 ----- -3.969 ----- -0.295 RESID 57 (A): 8.407 -0.003 ----- -2.904 ----- -0.028 RESID 58 (D): -3.230 -0.210 ----- -3.982 ----- -0.346 RESID 59 (G): -0.886 ----- ----- -1.402 ----- -0.822 RESID 60 (N): -2.417 -0.214 ----- -3.029 ----- -0.482 RESID 61 (G): 5.494 ----- ----- -3.141 ----- 2.197 RESID 62 (T): -1.247 -0.506 ----- -3.319 ----- 0.255 RESID 63 (I): 0.026 0.149 ----- -2.507 ----- 0.631 RESID 64 (D): -0.574 -0.081 ----- -5.450 ----- 0.495 RESID 65 (F): -0.815 -0.645 ----- -2.115 ----- 0.002 RESID 67 (E): 1.897 -0.428 ----- -1.428 ----- -0.558 RESID 68 (F): 5.877 -0.625 ----- -0.717 ----- 1.304 RESID 69 (L): 0.349 -0.080 ----- -0.706 ----- 1.192 RESID 70 (T): 3.193 -0.220 ----- -1.316 ----- -0.024 RESID 71 (M): 3.350 -0.593 ----- 0.012 ----- -0.528 RESID 72 (M): 0.096 -0.702 ----- -3.429 ----- 0.513 RESID 73 (A): -0.385 -0.385 ----- -1.603 ----- 0.204 RESID 74 (R): -2.041 -0.435 ----- -1.766 ----- -0.204 RESID 75 (K): 0.064 -0.406 ----- -3.184 ----- -0.281 RESID 76 (M): 0.265 -0.142 ----- -3.652 ----- 0.064 RESID 77 (K): 2.872 -0.031 ----- -3.219 ----- -0.405 RESID 78 (D): 0.654 -0.090 ----- -2.595 ----- -0.502 RESID 79 (T): 2.073 0.014 ----- -3.041 ----- -0.055 RESID 80 (D): 0.295 -0.694 ----- -3.710 ----- -0.127 RESID 81 (S): 0.839 -0.909 ----- -1.722 ----- -0.455 RESID 82 (E): 0.174 -0.174 ----- -3.073 ----- -0.358 RESID 83 (E): 2.375 -0.254 ----- -2.158 ----- -0.647 RESID 84 (E): -0.548 -0.581 ----- -1.429 ----- 0.034 RESID 85 (I): 2.228 -0.420 ----- -1.300 ----- 0.313 RESID 86 (R): 3.879 -0.311 ----- -0.934 ----- 0.542 RESID 87 (E): -2.672 -0.310 ----- -2.394 ----- 0.413 RESID 88 (A): -1.517 -0.453 ----- -3.074 ----- 0.049 RESID 89 (F): 0.626 -1.471 ----- 0.173 ----- 0.402 RESID 90 (R): -2.456 -0.316 ----- -2.160 ----- 0.086 RESID 91 (V): -0.576 -0.633 ----- -0.830 ----- -0.831 RESID 92 (F): -1.999 -0.359 ----- -2.198 ----- -0.881 RESID 93 (D): -2.986 -0.386 ----- -5.220 ----- 0.034 RESID 94 (K): 1.883 -0.495 ----- -2.502 ----- -0.972 RESID 95 (D): -2.434 -0.286 ----- -3.137 ----- -0.088 RESID 96 (G): 0.202 ----- ----- -1.371 ----- -0.683 RESID 97 (N): 2.069 0.035 ----- -3.719 ----- -0.099 RESID 98 (G): 6.662 ----- ----- -3.174 ----- 2.700 RESID 99 (Y): -0.705 -1.087 ----- -0.827 ----- 0.611 RESID 100 (I): 2.780 0.059 ----- -2.330 ----- 1.959 RESID 101 (S): 1.410 0.210 ----- -5.300 ----- 0.556 RESID 102 (A): -5.040 -0.485 ----- -1.012 ----- 0.421 RESID 103 (A): -2.501 -0.171 ----- -2.465 ----- 0.569 RESID 104 (E): 3.707 -0.696 ----- -1.734 ----- -0.444 RESID 105 (L): 1.505 -0.362 ----- -0.822 ----- 0.668 RESID 106 (R): -0.452 -0.057 ----- -1.934 ----- 0.885 RESID 107 (H): 1.659 -0.436 ----- -2.737 ----- 0.169 RESID 108 (V): -1.378 -0.180 ----- -1.961 ----- 0.218 RESID 109 (M): 0.246 -0.113 ----- -2.524 ----- -0.149 RESID 110 (T): 0.547 -0.278 ----- -2.006 ----- 0.701 RESID 111 (N): 3.328 -0.347 ----- -2.580 ----- -0.341 RESID 112 (L): 1.948 -0.226 ----- -1.648 ----- 0.373 RESID 113 (G): -1.965 ----- ----- -3.051 ----- -0.008 RESID 114 (E): 0.750 -0.276 ----- -3.098 ----- 0.025 RESID 115 (K): 5.109 0.047 ----- -3.690 ----- 0.021 RESID 116 (L): 1.986 0.219 ----- -4.404 ----- -0.252 RESID 117 (T): 1.171 0.376 ----- -3.272 ----- 1.056 RESID 118 (D): -0.416 -0.270 ----- -1.757 ----- -0.139 RESID 119 (E): 2.902 -0.680 ----- -0.856 ----- 0.059 RESID 120 (E): 1.404 -0.366 ----- -1.666 ----- -0.217 RESID 121 (V): 1.731 -0.493 ----- -0.712 ----- 0.080 RESID 122 (D): 0.186 -0.122 ----- -2.790 ----- -0.109 RESID 123 (E): 0.241 -0.198 ----- -1.974 ----- -0.344 RESID 124 (M): 6.128 -1.208 ----- -0.374 ----- -0.383 RESID 125 (I): -2.043 -0.435 ----- -2.194 ----- -0.565 RESID 126 (R): 0.239 -0.168 ----- -1.776 ----- 0.391 RESID 127 (E): -0.020 -0.353 ----- -1.580 ----- 0.176 RESID 128 (A): -4.262 0.145 ----- -3.204 ----- -0.629 RESID 129 (D): -2.746 -0.152 ----- -3.084 ----- -0.052 RESID 130 (I): 5.579 -0.176 ----- -2.373 ----- 0.006 RESID 131 (D): -3.257 -0.218 ----- -2.910 ----- 0.249 RESID 132 (G): 0.504 ----- ----- -1.036 ----- -0.925 RESID 133 (D): -0.716 -0.321 ----- -1.814 ----- 0.294 RESID 134 (G): 5.143 ----- ----- -2.442 ----- 1.319 RESID 135 (Q): -1.167 0.212 ----- -3.307 ----- 0.445 RESID 136 (V): 8.810 0.871 ----- -1.358 ----- 0.652 RESID 137 (N): 5.158 -0.543 ----- -3.261 ----- 1.002 RESID 138 (Y): -0.038 -0.323 ----- -0.880 ----- -0.624 RESID 139 (E): -0.404 -0.526 ----- -0.903 ----- -0.112 RESID 140 (E): -0.521 -0.246 ----- -2.711 ----- 1.195 RESID 141 (F): 6.143 -0.502 ----- -2.314 ----- 1.015 RESID 142 (V): 3.653 -0.883 ----- -1.264 ----- 1.088 RESID 143 (Q): 2.069 -0.449 ----- -1.736 ----- 0.219 RESID 144 (M): 2.837 -0.472 ----- -1.052 ----- -0.297 RESID 145 (M): -1.646 -0.382 ----- -4.412 ----- -0.211 RESID 146 (T): -3.668 0.218 ----- -4.067 ----- -0.327 RESID 147 (A): 3.889 -0.430 ----- -1.163 ----- 0.133 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 144 Average Difference: -0.552 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 154 Average Difference: 0.240 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.558 ppm Count: 143 Average Difference: 2.299 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 144 Average Difference: -0.094 +/- 0.640 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 120.349 120.349 121.067 -0.718 RESID 2 (D): HA 4.585 4.585 4.639 -0.054 RESID 2 (D): CA 51.960 51.960 54.641 -2.681 RESID 2 (D): H 8.502 8.502 8.562 -0.060 RESID 3 (Q): N 119.648 119.648 119.303 0.345 RESID 3 (Q): HA 4.212 4.212 4.550 -0.338 RESID 3 (Q): CA 52.735 52.735 55.253 -2.518 RESID 3 (Q): H 8.200 8.200 8.209 -0.009 RESID 4 (L): N 123.025 123.025 123.866 -0.841 RESID 4 (L): HA 4.540 4.540 4.776 -0.236 RESID 4 (L): CA 51.658 51.658 54.871 -3.213 RESID 4 (L): H 8.181 8.181 8.363 -0.182 RESID 5 (T): N 112.894 112.894 117.566 -4.672 RESID 5 (T): HA 4.271 4.271 4.560 -0.289 RESID 5 (T): CA 57.687 57.687 60.147 -2.460 RESID 5 (T): H 8.615 8.615 7.958 0.657 RESID 6 (E): N 120.209 120.209 120.597 -0.388 RESID 6 (E): HA 3.797 3.797 3.991 -0.194 RESID 6 (E): CA 57.247 57.247 59.247 -2.000 RESID 6 (E): H 8.882 8.882 8.690 0.192 RESID 7 (E): N 119.415 119.415 119.020 0.395 RESID 7 (E): HA 3.861 3.861 4.150 -0.289 RESID 7 (E): CA 57.198 57.198 58.991 -1.793 RESID 7 (E): H 8.545 8.545 8.472 0.073 RESID 8 (Q): N 119.809 119.809 117.693 2.116 RESID 8 (Q): HA 3.861 3.861 4.470 -0.609 RESID 8 (Q): CA 55.976 55.976 57.869 -1.893 RESID 8 (Q): H 7.587 7.587 7.678 -0.091 RESID 9 (I): N 119.415 119.415 120.166 -0.751 RESID 9 (I): HA 3.712 3.712 3.927 -0.215 RESID 9 (I): CA 63.796 63.796 64.143 -0.347 RESID 9 (I): H 8.268 8.268 8.192 0.076 RESID 10 (A): N 121.044 121.044 121.952 -0.908 RESID 10 (A): HA 3.925 3.925 4.126 -0.201 RESID 10 (A): CA 52.702 52.702 55.187 -2.485 RESID 10 (A): H 7.840 7.840 7.839 0.001 RESID 11 (E): N 119.113 119.113 116.689 2.424 RESID 11 (E): HA 3.949 3.949 4.308 -0.359 RESID 11 (E): CA 56.563 56.563 57.976 -1.413 RESID 11 (E): H 7.635 7.635 8.225 -0.590 RESID 12 (F): N 119.662 119.662 119.772 -0.110 RESID 12 (F): HA 4.777 4.777 4.601 0.176 RESID 12 (F): CA 56.954 56.954 60.430 -3.476 RESID 12 (F): H 8.446 8.446 7.662 0.784 RESID 13 (K): N 123.557 123.557 118.838 4.719 RESID 13 (K): HA 3.903 3.903 4.717 -0.814 RESID 13 (K): CA 57.296 57.296 58.896 -1.600 RESID 13 (K): H 9.107 9.107 8.681 0.426 RESID 14 (E): N 119.239 119.239 119.795 -0.556 RESID 14 (E): HA 3.949 3.949 4.120 -0.171 RESID 14 (E): CA 56.465 56.465 59.239 -2.774 RESID 14 (E): H 7.652 7.652 7.990 -0.338 RESID 15 (A): N 122.048 122.048 119.066 2.982 RESID 15 (A): HA 3.993 3.993 4.332 -0.339 RESID 15 (A): CA 52.751 52.751 54.327 -1.576 RESID 15 (A): H 7.781 7.781 8.285 -0.504 RESID 16 (F): N 118.962 118.962 119.123 -0.161 RESID 16 (F): HA 3.095 3.095 4.496 -1.401 RESID 16 (F): CA 59.544 59.544 59.347 0.197 RESID 16 (F): H 8.767 8.767 7.643 1.124 RESID 17 (S): N 111.534 111.534 115.613 -4.079 RESID 17 (S): HA 3.883 3.883 4.253 -0.370 RESID 17 (S): CA 58.567 58.567 61.908 -3.341 RESID 17 (S): H 7.828 7.828 8.801 -0.973 RESID 18 (L): N 121.260 121.260 119.201 2.059 RESID 18 (L): HA 3.861 3.861 4.010 -0.149 RESID 18 (L): CA 54.608 54.608 56.987 -2.380 RESID 18 (L): H 7.240 7.240 7.363 -0.123 RESID 19 (F): N 114.235 114.235 113.095 1.140 RESID 19 (F): HA 3.963 3.963 4.249 -0.286 RESID 19 (F): CA 57.247 57.247 58.811 -1.564 RESID 19 (F): H 7.070 7.070 7.422 -0.352 RESID 20 (D): N 115.761 115.761 120.143 -4.382 RESID 20 (D): HA 4.343 4.343 4.643 -0.300 RESID 20 (D): CA 49.476 49.476 54.534 -5.058 RESID 20 (D): H 7.667 7.667 7.432 0.235 RESID 21 (K): N 124.906 124.906 123.566 1.340 RESID 21 (K): HA 3.786 3.786 4.111 -0.325 RESID 21 (K): CA 56.025 56.025 58.508 -2.483 RESID 21 (K): H 7.548 7.548 8.261 -0.713 RESID 22 (D): N 113.609 113.609 118.726 -5.117 RESID 22 (D): HA 4.431 4.431 4.684 -0.253 RESID 22 (D): CA 49.965 49.965 53.704 -3.739 RESID 22 (D): H 7.952 7.952 7.998 -0.046 RESID 23 (G): N 109.369 109.369 109.204 0.165 RESID 23 (G): CA 44.442 44.442 45.393 -0.951 RESID 23 (G): H 7.602 7.602 8.219 -0.617 RESID 24 (D): N 120.643 120.643 120.398 0.245 RESID 24 (D): HA 4.329 4.329 4.561 -0.232 RESID 24 (D): CA 51.040 51.040 54.091 -3.051 RESID 24 (D): H 8.266 8.266 8.266 -0.000 RESID 25 (G): N 113.205 113.205 107.321 5.884 RESID 25 (G): CA 42.683 42.683 45.662 -2.979 RESID 25 (G): H 10.543 10.543 8.104 2.439 RESID 26 (T): N 112.852 112.852 113.279 -0.427 RESID 26 (T): HA 5.140 5.140 5.666 -0.526 RESID 26 (T): CA 56.954 56.954 60.911 -3.957 RESID 26 (T): H 8.020 8.020 7.467 0.553 RESID 27 (I): N 127.005 127.005 121.410 5.595 RESID 27 (I): HA 4.670 4.670 4.595 0.075 RESID 27 (I): CA 57.931 57.931 59.017 -1.086 RESID 27 (I): H 9.689 9.689 8.171 1.518 RESID 28 (T): N 116.439 116.439 117.430 -0.991 RESID 28 (T): HA 4.713 4.713 4.403 0.310 RESID 28 (T): CA 56.612 56.612 60.510 -3.897 RESID 28 (T): H 8.275 8.275 8.464 -0.189 RESID 29 (T): N 113.258 113.258 121.000 -7.742 RESID 29 (T): HA 3.612 3.612 4.075 -0.463 RESID 29 (T): CA 63.845 63.845 64.629 -0.784 RESID 29 (T): H 9.057 9.057 8.948 0.109 RESID 30 (K): N 121.230 121.230 119.329 1.901 RESID 30 (K): HA 4.003 4.003 4.176 -0.173 RESID 30 (K): CA 56.465 56.465 58.404 -1.939 RESID 30 (K): H 7.578 7.578 7.431 0.147 RESID 31 (E): N 122.002 122.002 119.130 2.872 RESID 31 (E): HA 3.840 3.840 4.153 -0.313 RESID 31 (E): CA 57.149 57.149 58.182 -1.033 RESID 31 (E): H 7.712 7.712 7.793 -0.081 RESID 32 (L): N 119.182 119.182 119.864 -0.682 RESID 32 (L): HA 3.925 3.925 4.277 -0.352 RESID 32 (L): CA 55.529 55.529 58.090 -2.561 RESID 32 (L): H 8.520 8.520 7.641 0.879 RESID 33 (G): N 103.688 103.688 103.363 0.325 RESID 33 (G): CA 45.664 45.664 47.083 -1.419 RESID 33 (G): H 8.384 8.384 8.351 0.033 RESID 34 (T): N 117.399 117.399 118.722 -1.323 RESID 34 (T): HA 3.816 3.816 4.161 -0.345 RESID 34 (T): CA 64.285 64.285 65.772 -1.488 RESID 34 (T): H 7.928 7.928 7.508 0.420 RESID 35 (V): N 120.256 120.256 119.221 1.035 RESID 35 (V): H 7.091 7.091 7.261 -0.170 RESID 36 (M): N 117.757 117.757 119.186 -1.429 RESID 36 (M): HA 3.861 3.861 4.257 -0.396 RESID 36 (M): CA 57.101 57.101 57.017 0.085 RESID 36 (M): H 8.321 8.321 8.557 -0.236 RESID 37 (R): N 117.647 117.647 118.582 -0.935 RESID 37 (R): HA 4.654 4.654 4.038 0.616 RESID 37 (R): CA 56.172 56.172 59.105 -2.933 RESID 37 (R): H 8.236 8.236 7.967 0.269 RESID 38 (S): N 118.974 118.974 113.916 5.058 RESID 38 (S): HA 4.074 4.074 4.304 -0.230 RESID 38 (S): CA 59.251 59.251 59.747 -0.496 RESID 38 (S): H 7.874 7.874 7.692 0.182 RESID 39 (L): N 118.804 118.804 121.006 -2.202 RESID 39 (L): HA 4.074 4.074 3.961 0.113 RESID 39 (L): CA 51.333 51.333 56.014 -4.681 RESID 39 (L): H 7.258 7.258 7.601 -0.343 RESID 40 (G): N 104.887 104.887 105.005 -0.118 RESID 40 (G): CA 42.878 42.878 44.918 -2.040 RESID 40 (G): H 7.462 7.462 7.770 -0.308 RESID 41 (Q): N 118.032 118.032 122.072 -4.040 RESID 41 (Q): HA 4.390 4.390 4.335 0.055 RESID 41 (Q): CA 51.187 51.187 54.981 -3.794 RESID 41 (Q): H 7.860 7.860 7.791 0.069 RESID 42 (N): N 115.627 115.627 123.245 -7.618 RESID 42 (N): HA 5.054 5.054 4.986 0.068 RESID 42 (N): CA 48.694 48.694 50.621 -1.927 RESID 42 (N): H 8.566 8.566 8.449 0.117 RESID 44 (T): N 113.553 113.553 114.213 -0.660 RESID 44 (T): HA 4.321 4.321 4.239 0.082 RESID 44 (T): CA 57.638 57.638 61.803 -4.165 RESID 44 (T): H 8.907 8.907 8.031 0.876 RESID 45 (E): N 120.447 120.447 121.012 -0.565 RESID 45 (E): HA 3.817 3.817 4.010 -0.193 RESID 45 (E): CA 57.101 57.101 60.405 -3.304 RESID 45 (E): H 8.654 8.654 8.800 -0.146 RESID 46 (A): N 120.615 120.615 120.291 0.324 RESID 46 (A): HA 3.925 3.925 4.534 -0.609 RESID 46 (A): CA 52.311 52.311 54.019 -1.708 RESID 46 (A): H 8.137 8.137 8.065 0.072 RESID 47 (E): N 118.078 118.078 117.775 0.303 RESID 47 (E): HA 3.876 3.876 4.387 -0.511 RESID 47 (E): CA 56.270 56.270 58.583 -2.313 RESID 47 (E): H 7.589 7.589 8.437 -0.848 RESID 48 (L): N 120.241 120.241 113.805 6.436 RESID 48 (L): HA 3.927 3.927 4.627 -0.700 RESID 48 (L): CA 55.048 55.048 56.635 -1.587 RESID 48 (L): H 7.868 7.868 7.378 0.490 RESID 49 (Q): N 117.939 117.939 118.735 -0.796 RESID 49 (Q): HA 3.901 3.901 4.106 -0.205 RESID 49 (Q): CA 55.732 55.732 58.233 -2.501 RESID 49 (Q): H 8.031 8.031 7.821 0.210 RESID 50 (D): N 119.284 119.284 120.034 -0.750 RESID 50 (D): HA 4.179 4.179 4.524 -0.345 RESID 50 (D): CA 54.706 54.706 56.696 -1.990 RESID 50 (D): H 8.010 8.010 7.852 0.158 RESID 51 (M): N 119.253 119.253 117.465 1.788 RESID 51 (M): HA 3.923 3.923 4.573 -0.650 RESID 51 (M): CA 56.563 56.563 57.380 -0.817 RESID 51 (M): H 7.609 7.609 7.426 0.183 RESID 52 (I): N 117.584 117.584 115.927 1.657 RESID 52 (I): HA 3.328 3.328 3.979 -0.651 RESID 52 (I): CA 61.890 61.890 61.528 0.362 RESID 52 (I): H 7.514 7.514 7.392 0.122 RESID 53 (N): N 117.126 117.126 119.091 -1.965 RESID 53 (N): HA 4.222 4.222 4.546 -0.324 RESID 53 (N): CA 53.093 53.093 55.002 -1.909 RESID 53 (N): H 8.418 8.418 7.690 0.728 RESID 54 (E): N 116.395 116.395 118.136 -1.741 RESID 54 (E): HA 3.861 3.861 4.109 -0.248 RESID 54 (E): CA 56.123 56.123 58.636 -2.513 RESID 54 (E): H 7.460 7.460 8.118 -0.658 RESID 55 (V): N 108.622 108.622 116.402 -7.780 RESID 55 (V): HA 3.905 3.905 4.149 -0.244 RESID 55 (V): CA 58.176 58.176 62.118 -3.942 RESID 55 (V): H 7.044 7.044 7.333 -0.289 RESID 56 (D): N 121.492 121.492 121.030 0.462 RESID 56 (D): HA 4.463 4.463 4.282 0.181 RESID 56 (D): CA 50.991 50.991 55.033 -4.042 RESID 56 (D): H 7.560 7.560 7.815 -0.255 RESID 57 (A): N 131.811 131.811 125.365 6.446 RESID 57 (A): HA 4.053 4.053 4.078 -0.025 RESID 57 (A): CA 51.480 51.480 53.951 -2.471 RESID 57 (A): H 8.359 8.359 8.719 -0.360 RESID 58 (D): N 113.609 113.609 115.038 -1.429 RESID 58 (D): HA 4.453 4.453 4.585 -0.132 RESID 58 (D): CA 49.916 49.916 53.495 -3.579 RESID 58 (D): H 7.978 7.978 8.147 -0.169 RESID 59 (G): N 108.143 108.143 109.012 -0.869 RESID 59 (G): CA 44.491 44.491 45.941 -1.450 RESID 59 (G): H 7.424 7.424 8.405 -0.981 RESID 60 (N): N 118.109 118.109 117.520 0.589 RESID 60 (N): HA 4.492 4.492 4.739 -0.247 RESID 60 (N): CA 49.769 49.769 53.292 -3.523 RESID 60 (N): H 7.916 7.916 8.007 -0.091 RESID 61 (G): N 113.247 113.247 108.601 4.646 RESID 61 (G): CA 42.878 42.878 45.084 -2.205 RESID 61 (G): H 10.485 10.485 8.645 1.840 RESID 62 (T): N 108.699 108.699 113.201 -4.502 RESID 62 (T): HA 4.606 4.606 5.144 -0.538 RESID 62 (T): CA 56.661 56.661 60.412 -3.751 RESID 62 (T): H 7.511 7.511 7.339 0.172 RESID 63 (I): N 122.717 122.717 122.918 -0.201 RESID 63 (I): HA 4.606 4.606 4.452 0.154 RESID 63 (I): CA 57.101 57.101 59.281 -2.180 RESID 63 (I): H 8.732 8.732 7.899 0.833 RESID 64 (D): N 127.818 127.818 127.114 0.704 RESID 64 (D): HA 5.075 5.075 5.252 -0.177 RESID 64 (D): CA 49.378 49.378 54.329 -4.951 RESID 64 (D): H 8.707 8.707 8.559 0.148 RESID 65 (F): N 118.653 118.653 119.956 -1.303 RESID 65 (F): HA 3.861 3.861 4.447 -0.586 RESID 65 (F): CA 60.717 60.717 62.987 -2.270 RESID 65 (F): H 8.847 8.847 8.769 0.078 RESID 67 (E): N 117.690 117.690 117.419 0.271 RESID 67 (E): HA 3.861 3.861 4.119 -0.258 RESID 67 (E): CA 56.337 56.337 59.781 -3.444 RESID 67 (E): H 7.948 7.948 8.597 -0.649 RESID 68 (F): N 123.348 123.348 116.903 6.445 RESID 68 (F): HA 3.840 3.840 4.492 -0.652 RESID 68 (F): CA 58.727 58.727 59.058 -0.331 RESID 68 (F): H 8.760 8.760 7.608 1.152 RESID 69 (L): N 118.822 118.822 119.249 -0.427 RESID 69 (L): HA 3.801 3.801 3.728 0.073 RESID 69 (L): CA 55.158 55.158 56.764 -1.607 RESID 69 (L): H 8.400 8.400 6.988 1.412 RESID 70 (T): N 116.379 116.379 113.832 2.547 RESID 70 (T): HA 3.641 3.641 4.022 -0.381 RESID 70 (T): CA 63.843 63.843 65.130 -1.287 RESID 70 (T): H 7.540 7.540 7.341 0.199 RESID 71 (M): N 121.678 121.678 119.033 2.645 RESID 71 (M): HA 3.752 3.752 4.343 -0.591 RESID 71 (M): CA 56.303 56.303 56.667 -0.364 RESID 71 (M): H 7.721 7.721 7.671 0.050 RESID 72 (M): N 116.476 116.476 116.291 0.185 RESID 72 (M): HA 3.774 3.774 4.488 -0.714 RESID 72 (M): CA 53.307 53.307 57.033 -3.726 RESID 72 (M): H 7.969 7.969 7.745 0.224 RESID 73 (A): N 121.540 121.540 121.665 -0.125 RESID 73 (A): HA 3.880 3.880 4.204 -0.324 RESID 73 (A): CA 52.095 52.095 53.660 -1.565 RESID 73 (A): H 8.059 8.059 7.640 0.419 RESID 74 (R): N 115.761 115.761 117.086 -1.325 RESID 74 (R): HA 3.883 3.883 4.309 -0.426 RESID 74 (R): CA 55.731 55.731 57.422 -1.691 RESID 74 (R): H 7.353 7.353 7.471 -0.118 RESID 75 (K): N 117.213 117.213 117.353 -0.140 RESID 75 (K): HA 3.905 3.905 4.349 -0.444 RESID 75 (K): CA 53.947 53.947 57.172 -3.225 RESID 75 (K): H 7.621 7.621 8.030 -0.409 RESID 76 (M): N 117.986 117.986 114.498 3.488 RESID 76 (M): HA 4.212 4.212 4.445 -0.233 RESID 76 (M): CA 53.947 53.947 58.421 -4.474 RESID 76 (M): H 7.779 7.779 7.538 0.241 RESID 77 (K): N 119.979 119.979 117.807 2.172 RESID 77 (K): HA 4.212 4.212 4.369 -0.157 RESID 77 (K): CA 54.283 54.283 57.065 -2.782 RESID 77 (K): H 7.646 7.646 8.177 -0.531 RESID 78 (D): N 119.333 119.333 119.051 0.282 RESID 78 (D): HA 4.562 4.562 4.770 -0.208 RESID 78 (D): CA 52.061 52.061 54.865 -2.804 RESID 78 (D): H 8.007 8.007 8.572 -0.565 RESID 79 (T): N 112.721 112.721 110.309 2.412 RESID 79 (T): HA 4.625 4.625 4.564 0.061 RESID 79 (T): CA 59.030 59.030 62.208 -3.178 RESID 79 (T): H 7.590 7.590 7.642 -0.052 RESID 80 (D): N 122.829 122.829 122.479 0.350 RESID 80 (D): HA 4.180 4.180 4.955 -0.775 RESID 80 (D): CA 50.850 50.850 54.925 -4.075 RESID 80 (D): H 8.349 8.349 8.368 -0.019 RESID 81 (S): N 117.571 117.571 117.239 0.332 RESID 81 (S): HA 3.861 3.861 4.609 -0.748 RESID 81 (S): CA 57.717 57.717 59.691 -1.974 RESID 81 (S): H 8.235 8.235 8.671 -0.436 RESID 82 (E): N 121.904 121.904 122.846 -0.942 RESID 82 (E): HA 3.883 3.883 3.966 -0.083 RESID 82 (E): CA 56.707 56.707 60.071 -3.364 RESID 82 (E): H 8.372 8.372 8.701 -0.329 RESID 83 (E): N 119.340 119.340 117.193 2.147 RESID 83 (E): HA 3.883 3.883 4.123 -0.240 RESID 83 (E): CA 56.606 56.606 58.902 -2.296 RESID 83 (E): H 8.036 8.036 8.657 -0.621 RESID 84 (E): N 118.279 118.279 119.690 -1.411 RESID 84 (E): HA 3.871 3.871 4.532 -0.661 RESID 84 (E): CA 56.606 56.606 58.271 -1.665 RESID 84 (E): H 8.153 8.153 8.160 -0.007 RESID 85 (I): N 120.905 120.905 118.448 2.457 RESID 85 (I): HA 3.584 3.584 4.099 -0.515 RESID 85 (I): CA 63.439 63.439 64.442 -1.003 RESID 85 (I): H 7.910 7.910 7.861 0.049 RESID 86 (R): N 121.722 121.722 118.168 3.554 RESID 86 (R): HA 3.927 3.927 4.152 -0.225 RESID 86 (R): CA 57.515 57.515 58.488 -0.973 RESID 86 (R): H 8.227 8.227 7.975 0.252 RESID 87 (E): N 118.369 118.369 121.114 -2.745 RESID 87 (E): HA 3.861 3.861 4.122 -0.261 RESID 87 (E): CA 56.606 56.606 58.904 -2.299 RESID 87 (E): H 8.156 8.156 8.051 0.105 RESID 88 (A): N 120.389 120.389 122.009 -1.620 RESID 88 (A): HA 3.949 3.949 4.263 -0.314 RESID 88 (A): CA 52.263 52.263 55.025 -2.762 RESID 88 (A): H 7.884 7.884 7.900 -0.016 RESID 89 (F): N 118.191 118.191 118.415 -0.224 RESID 89 (F): HA 3.115 3.115 4.498 -1.383 RESID 89 (F): CA 59.703 59.703 60.964 -1.261 RESID 89 (F): H 8.446 8.446 7.901 0.545 RESID 90 (R): N 116.070 116.070 117.870 -1.800 RESID 90 (R): HA 3.905 3.905 4.260 -0.355 RESID 90 (R): CA 56.168 56.168 58.318 -2.150 RESID 90 (R): H 7.762 7.762 7.941 -0.179 RESID 91 (V): N 118.202 118.202 118.355 -0.153 RESID 91 (V): HA 3.243 3.243 3.926 -0.683 RESID 91 (V): CA 63.357 63.357 64.677 -1.320 RESID 91 (V): H 7.229 7.229 7.525 -0.296 RESID 92 (F): N 113.143 113.143 116.943 -3.800 RESID 92 (F): HA 3.967 3.967 4.290 -0.323 RESID 92 (F): CA 58.029 58.029 60.615 -2.586 RESID 92 (F): H 6.690 6.690 8.106 -1.416 RESID 93 (D): N 116.549 116.549 118.839 -2.290 RESID 93 (D): HA 4.436 4.436 4.572 -0.136 RESID 93 (D): CA 49.525 49.525 55.664 -6.139 RESID 93 (D): H 7.860 7.860 7.973 -0.113 RESID 94 (K): N 125.339 125.339 124.486 0.853 RESID 94 (K): HA 3.776 3.776 4.211 -0.435 RESID 94 (K): CA 55.976 55.976 58.382 -2.406 RESID 94 (K): H 7.595 7.595 8.439 -0.844 RESID 95 (D): N 114.015 114.015 118.130 -4.115 RESID 95 (D): HA 4.415 4.415 4.659 -0.244 RESID 95 (D): CA 50.307 50.307 54.163 -3.856 RESID 95 (D): H 8.091 8.091 8.356 -0.265 RESID 96 (G): N 109.044 109.044 107.797 1.247 RESID 96 (G): CA 44.344 44.344 45.431 -1.087 RESID 96 (G): H 7.659 7.659 8.510 -0.851 RESID 97 (N): N 119.575 119.575 118.015 1.560 RESID 97 (N): HA 4.500 4.500 4.594 -0.094 RESID 97 (N): CA 49.916 49.916 53.028 -3.112 RESID 97 (N): H 8.243 8.243 8.273 -0.030 RESID 98 (G): N 112.392 112.392 107.889 4.503 RESID 98 (G): CA 42.292 42.292 45.223 -2.931 RESID 98 (G): H 10.445 10.445 8.120 2.325 RESID 99 (Y): N 116.256 116.256 117.842 -1.586 RESID 99 (Y): HA 4.841 4.841 5.821 -0.980 RESID 99 (Y): CA 53.582 53.582 54.549 -0.967 RESID 99 (Y): H 7.568 7.568 6.960 0.608 RESID 100 (I): N 127.103 127.103 124.139 2.964 RESID 100 (I): HA 4.457 4.457 4.495 -0.038 RESID 100 (I): CA 58.616 58.616 60.195 -1.579 RESID 100 (I): H 9.957 9.957 8.161 1.796 RESID 101 (S): N 123.768 123.768 123.076 0.692 RESID 101 (S): HA 4.711 4.711 4.645 0.066 RESID 101 (S): CA 52.897 52.897 57.344 -4.447 RESID 101 (S): H 8.845 8.845 8.605 0.240 RESID 102 (A): N 122.940 122.940 124.936 -1.996 RESID 102 (A): HA 3.733 3.733 4.297 -0.564 RESID 102 (A): CA 53.093 53.093 54.443 -1.350 RESID 102 (A): H 9.185 9.185 8.872 0.313 RESID 103 (A): N 118.443 118.443 119.720 -1.277 RESID 103 (A): HA 3.861 3.861 4.061 -0.200 RESID 103 (A): CA 52.409 52.409 55.212 -2.803 RESID 103 (A): H 8.132 8.132 8.563 -0.431 RESID 104 (E): N 120.268 120.268 116.826 3.442 RESID 104 (E): HA 3.839 3.839 4.086 -0.247 RESID 104 (E): CA 56.563 56.563 58.053 -1.490 RESID 104 (E): H 7.782 7.782 7.873 -0.091 RESID 105 (L): N 121.501 121.501 121.560 -0.059 RESID 105 (L): HA 3.962 3.962 4.186 -0.224 RESID 105 (L): CA 55.732 55.732 58.091 -2.359 RESID 105 (L): H 8.231 8.231 7.400 0.831 RESID 106 (R): N 118.625 118.625 117.394 1.231 RESID 106 (R): HA 3.861 3.861 4.071 -0.210 RESID 106 (R): CA 57.345 57.345 57.890 -0.545 RESID 106 (R): H 8.774 8.774 7.802 0.972 RESID 107 (H): N 119.052 119.052 119.159 -0.107 RESID 107 (H): HA 3.876 3.876 4.393 -0.517 RESID 107 (H): CA 56.807 56.807 59.468 -2.660 RESID 107 (H): H 7.946 7.946 8.017 -0.071 RESID 108 (V): N 119.160 119.160 118.229 0.931 RESID 108 (V): HA 3.442 3.442 4.048 -0.606 RESID 108 (V): CA 64.285 64.285 64.054 0.231 RESID 108 (V): H 7.713 7.713 7.643 0.070 RESID 109 (M): N 115.318 115.318 119.616 -4.298 RESID 109 (M): HA 4.139 4.139 4.324 -0.185 RESID 109 (M): CA 54.461 54.461 57.099 -2.638 RESID 109 (M): H 8.130 8.130 7.658 0.472 RESID 110 (T): N 116.846 116.846 115.292 1.554 RESID 110 (T): HA 3.879 3.879 4.066 -0.187 RESID 110 (T): CA 63.845 63.845 65.895 -2.050 RESID 110 (T): H 8.515 8.515 7.813 0.702 RESID 111 (N): N 123.887 123.887 118.392 5.495 RESID 111 (N): HA 4.202 4.202 4.558 -0.356 RESID 111 (N): CA 53.093 53.093 54.677 -1.584 RESID 111 (N): H 7.877 7.877 7.805 0.072 RESID 112 (L): N 118.372 118.372 117.090 1.282 RESID 112 (L): HA 4.124 4.124 4.290 -0.166 RESID 112 (L): CA 52.653 52.653 55.187 -2.534 RESID 112 (L): H 7.672 7.672 7.186 0.486 RESID 113 (G): N 106.860 106.860 103.516 3.344 RESID 113 (G): CA 42.536 42.536 44.425 -1.889 RESID 113 (G): H 7.704 7.704 7.451 0.253 RESID 114 (E): N 120.133 120.133 120.146 -0.013 RESID 114 (E): HA 4.168 4.168 4.610 -0.442 RESID 114 (E): CA 52.067 52.067 55.161 -3.094 RESID 114 (E): H 7.871 7.871 7.543 0.328 RESID 115 (K): N 124.987 124.987 118.710 6.277 RESID 115 (K): HA 4.223 4.223 4.280 -0.057 RESID 115 (K): CA 52.848 52.848 55.895 -3.047 RESID 115 (K): H 8.494 8.494 8.189 0.305 RESID 116 (L): N 124.868 124.868 121.165 3.703 RESID 116 (L): HA 4.244 4.244 4.143 0.101 RESID 116 (L): CA 51.089 51.089 55.911 -4.822 RESID 116 (L): H 7.978 7.978 8.269 -0.291 RESID 117 (T): N 114.337 114.337 111.870 2.467 RESID 117 (T): HA 4.611 4.611 4.482 0.129 RESID 117 (T): CA 57.834 57.834 59.982 -2.148 RESID 117 (T): H 9.129 9.129 8.371 0.758 RESID 118 (D): N 120.881 120.881 118.566 2.315 RESID 118 (D): HA 4.031 4.031 4.092 -0.061 RESID 118 (D): CA 55.243 55.243 56.650 -1.407 RESID 118 (D): H 8.767 8.767 8.819 -0.052 RESID 119 (E): N 119.298 119.298 118.702 0.596 RESID 119 (E): HA 3.927 3.927 4.210 -0.283 RESID 119 (E): CA 57.149 57.149 58.177 -1.028 RESID 119 (E): H 8.521 8.521 7.760 0.761 RESID 120 (E): N 120.118 120.118 119.291 0.827 RESID 120 (E): HA 3.847 3.847 4.402 -0.555 RESID 120 (E): CA 56.319 56.319 57.362 -1.043 RESID 120 (E): H 7.577 7.577 7.882 -0.305 RESID 121 (V): N 122.079 122.079 118.060 4.019 RESID 121 (V): HA 3.423 3.423 3.640 -0.217 RESID 121 (V): CA 64.090 64.090 66.248 -2.158 RESID 121 (V): H 7.852 7.852 8.169 -0.317 RESID 122 (D): N 120.225 120.225 118.080 2.145 RESID 122 (D): HA 4.170 4.170 4.221 -0.051 RESID 122 (D): CA 54.901 54.901 56.939 -2.038 RESID 122 (D): H 7.882 7.882 8.621 -0.739 RESID 123 (E): N 119.175 119.175 119.467 -0.292 RESID 123 (E): HA 3.796 3.796 4.073 -0.277 RESID 123 (E): CA 56.612 56.612 58.399 -1.787 RESID 123 (E): H 7.814 7.814 8.013 -0.199 RESID 124 (M): N 119.067 119.067 115.378 3.689 RESID 124 (M): HA 3.818 3.818 4.299 -0.481 RESID 124 (M): CA 56.905 56.905 56.249 0.656 RESID 124 (M): H 7.431 7.431 8.363 -0.932 RESID 125 (I): N 118.171 118.171 116.890 1.281 RESID 125 (I): HA 3.380 3.380 3.763 -0.383 RESID 125 (I): CA 60.131 60.131 63.972 -3.841 RESID 125 (I): H 7.710 7.710 7.294 0.416 RESID 126 (R): N 117.910 117.910 118.750 -0.840 RESID 126 (R): HA 3.883 3.883 3.984 -0.101 RESID 126 (R): CA 56.673 56.673 58.610 -1.937 RESID 126 (R): H 7.951 7.951 7.580 0.371 RESID 127 (E): N 117.507 117.507 118.575 -1.068 RESID 127 (E): HA 3.861 3.861 4.088 -0.227 RESID 127 (E): CA 56.319 56.319 58.674 -2.355 RESID 127 (E): H 7.600 7.600 7.842 -0.242 RESID 128 (A): N 116.595 116.595 120.132 -3.537 RESID 128 (A): HA 4.500 4.500 4.398 0.102 RESID 128 (A): CA 48.205 48.205 51.200 -2.995 RESID 128 (A): H 7.171 7.171 7.621 -0.450 RESID 129 (D): N 118.048 118.048 120.224 -2.176 RESID 129 (D): HA 4.351 4.351 4.409 -0.058 RESID 129 (D): CA 51.822 51.822 54.942 -3.120 RESID 129 (D): H 7.830 7.830 7.937 -0.107 RESID 130 (I): N 128.000 128.000 124.831 3.169 RESID 130 (I): HA 3.797 3.797 4.040 -0.243 RESID 130 (I): CA 60.522 60.522 62.230 -1.708 RESID 130 (I): H 8.140 8.140 7.967 0.173 RESID 131 (D): N 116.678 116.678 120.971 -4.293 RESID 131 (D): HA 4.343 4.343 4.511 -0.168 RESID 131 (D): CA 51.187 51.187 54.575 -3.388 RESID 131 (D): H 8.188 8.188 7.797 0.391 RESID 132 (G): N 108.469 108.469 107.777 0.692 RESID 132 (G): CA 44.638 44.638 45.930 -1.292 RESID 132 (G): H 7.551 7.551 7.949 -0.398 RESID 133 (D): N 120.377 120.377 120.486 -0.109 RESID 133 (D): HA 4.329 4.329 4.649 -0.320 RESID 133 (D): CA 50.942 50.942 53.178 -2.236 RESID 133 (D): H 8.211 8.211 7.850 0.361 RESID 134 (G): N 112.182 112.182 108.814 3.368 RESID 134 (G): CA 43.122 43.122 45.438 -2.316 RESID 134 (G): H 9.933 9.933 8.021 1.912 RESID 135 (Q): N 115.288 115.288 115.961 -0.673 RESID 135 (Q): HA 4.844 4.844 4.704 0.140 RESID 135 (Q): CA 50.454 50.454 54.207 -3.753 RESID 135 (Q): H 7.840 7.840 7.434 0.406 RESID 136 (V): N 125.238 125.238 115.354 9.884 RESID 136 (V): HA 5.139 5.139 4.398 0.741 RESID 136 (V): CA 58.713 58.713 60.538 -1.825 RESID 136 (V): H 8.977 8.977 8.254 0.723 RESID 137 (N): N 129.014 129.014 122.236 6.778 RESID 137 (N): HA 5.156 5.156 5.240 -0.084 RESID 137 (N): CA 48.352 48.352 51.734 -3.382 RESID 137 (N): H 9.391 9.391 8.177 1.214 RESID 138 (Y): N 118.562 118.562 116.648 1.914 RESID 138 (Y): HA 4.277 4.277 4.739 -0.462 RESID 138 (Y): CA 59.669 59.669 59.555 0.114 RESID 138 (Y): H 8.153 8.153 8.550 -0.397 RESID 139 (E): N 118.555 118.555 119.964 -1.409 RESID 139 (E): HA 3.511 3.511 4.035 -0.524 RESID 139 (E): CA 57.540 57.540 59.109 -1.569 RESID 139 (E): H 7.985 7.985 8.175 -0.190 RESID 140 (E): N 119.774 119.774 119.213 0.561 RESID 140 (E): HA 3.774 3.774 3.922 -0.148 RESID 140 (E): CA 56.025 56.025 59.605 -3.580 RESID 140 (E): H 8.665 8.665 8.353 0.312 RESID 141 (F): N 124.147 124.147 115.751 8.396 RESID 141 (F): HA 3.627 3.627 4.118 -0.491 RESID 141 (F): CA 59.447 59.447 61.370 -1.923 RESID 141 (F): H 8.520 8.520 7.720 0.800 RESID 142 (V): N 119.144 119.144 114.767 4.377 RESID 142 (V): HA 2.947 2.947 4.011 -1.064 RESID 142 (V): CA 64.432 64.432 64.816 -0.384 RESID 142 (V): H 8.642 8.642 7.573 1.069 RESID 143 (Q): N 120.173 120.173 119.214 0.959 RESID 143 (Q): HA 3.726 3.726 4.184 -0.458 RESID 143 (Q): CA 56.514 56.514 58.442 -1.928 RESID 143 (Q): H 7.795 7.795 8.135 -0.340 RESID 144 (M): N 118.573 118.573 116.708 1.865 RESID 144 (M): HA 3.832 3.832 4.358 -0.526 RESID 144 (M): CA 55.683 55.683 56.687 -1.004 RESID 144 (M): H 7.401 7.401 7.546 -0.145 RESID 145 (M): N 114.177 114.177 115.977 -1.800 RESID 145 (M): HA 3.905 3.905 4.450 -0.545 RESID 145 (M): CA 53.630 53.630 58.209 -4.579 RESID 145 (M): H 7.531 7.531 8.165 -0.634 RESID 146 (T): N 109.158 109.158 113.592 -4.434 RESID 146 (T): HA 4.587 4.587 4.351 0.236 RESID 146 (T): CA 59.251 59.251 64.379 -5.128 RESID 146 (T): H 7.587 7.587 7.786 -0.199 RESID 147 (A): N 126.868 126.868 123.494 3.374 RESID 147 (A): HA 4.095 4.095 4.437 -0.342 RESID 147 (A): CA 50.307 50.307 52.398 -2.091 RESID 147 (A): H 7.381 7.381 7.739 -0.358 N HA C CA CB H RESID 3 (Q): 0.345 -0.338 ----- -2.518 ----- -0.009 RESID 4 (L): -0.841 -0.236 ----- -3.213 ----- -0.182 RESID 5 (T): -4.672 -0.289 ----- -2.460 ----- 0.657 RESID 6 (E): -0.388 -0.194 ----- -2.000 ----- 0.192 RESID 7 (E): 0.395 -0.289 ----- -1.793 ----- 0.073 RESID 8 (Q): 2.116 -0.609 ----- -1.893 ----- -0.091 RESID 9 (I): -0.751 -0.215 ----- -0.347 ----- 0.076 RESID 10 (A): -0.908 -0.201 ----- -2.485 ----- 0.001 RESID 11 (E): 2.424 -0.359 ----- -1.413 ----- -0.590 RESID 12 (F): -0.110 0.176 ----- -3.476 ----- 0.784 RESID 13 (K): 4.719 -0.814 ----- -1.600 ----- 0.426 RESID 14 (E): -0.556 -0.171 ----- -2.774 ----- -0.338 RESID 15 (A): 2.982 -0.339 ----- -1.576 ----- -0.504 RESID 16 (F): -0.161 -1.401 ----- 0.197 ----- 1.124 RESID 17 (S): -4.079 -0.370 ----- -3.341 ----- -0.973 RESID 18 (L): 2.059 -0.149 ----- -2.380 ----- -0.123 RESID 19 (F): 1.140 -0.286 ----- -1.564 ----- -0.352 RESID 20 (D): -4.382 -0.300 ----- -5.058 ----- 0.235 RESID 21 (K): 1.340 -0.325 ----- -2.483 ----- -0.713 RESID 22 (D): -5.117 -0.253 ----- -3.739 ----- -0.046 RESID 23 (G): 0.165 ----- ----- -0.951 ----- -0.617 RESID 24 (D): 0.245 -0.232 ----- -3.051 ----- -0.000 RESID 25 (G): 5.884 ----- ----- -2.979 ----- 2.439 RESID 26 (T): -0.427 -0.526 ----- -3.957 ----- 0.553 RESID 27 (I): 5.595 0.075 ----- -1.086 ----- 1.518 RESID 28 (T): -0.991 0.310 ----- -3.897 ----- -0.189 RESID 29 (T): -7.742 -0.463 ----- -0.784 ----- 0.109 RESID 30 (K): 1.901 -0.173 ----- -1.939 ----- 0.147 RESID 31 (E): 2.872 -0.313 ----- -1.033 ----- -0.081 RESID 32 (L): -0.682 -0.352 ----- -2.561 ----- 0.879 RESID 33 (G): 0.325 ----- ----- -1.419 ----- 0.033 RESID 34 (T): -1.323 -0.345 ----- -1.488 ----- 0.420 RESID 35 (V): 1.035 ----- ----- ----- ----- -0.170 RESID 36 (M): -1.429 -0.396 ----- 0.085 ----- -0.236 RESID 37 (R): -0.935 0.616 ----- -2.933 ----- 0.269 RESID 38 (S): 5.058 -0.230 ----- -0.496 ----- 0.182 RESID 39 (L): -2.202 0.113 ----- -4.681 ----- -0.343 RESID 40 (G): -0.118 ----- ----- -2.040 ----- -0.308 RESID 41 (Q): -4.040 0.055 ----- -3.794 ----- 0.069 RESID 42 (N): -7.618 0.068 ----- -1.927 ----- 0.117 RESID 44 (T): -0.660 0.082 ----- -4.165 ----- 0.876 RESID 45 (E): -0.565 -0.193 ----- -3.304 ----- -0.146 RESID 46 (A): 0.324 -0.609 ----- -1.708 ----- 0.072 RESID 47 (E): 0.303 -0.511 ----- -2.313 ----- -0.848 RESID 48 (L): 6.436 -0.700 ----- -1.587 ----- 0.490 RESID 49 (Q): -0.796 -0.205 ----- -2.501 ----- 0.210 RESID 50 (D): -0.750 -0.345 ----- -1.990 ----- 0.158 RESID 51 (M): 1.788 -0.650 ----- -0.817 ----- 0.183 RESID 52 (I): 1.657 -0.651 ----- 0.362 ----- 0.122 RESID 53 (N): -1.965 -0.324 ----- -1.909 ----- 0.728 RESID 54 (E): -1.741 -0.248 ----- -2.513 ----- -0.658 RESID 55 (V): -7.780 -0.244 ----- -3.942 ----- -0.289 RESID 56 (D): 0.462 0.181 ----- -4.042 ----- -0.255 RESID 57 (A): 6.446 -0.025 ----- -2.471 ----- -0.360 RESID 58 (D): -1.429 -0.132 ----- -3.579 ----- -0.169 RESID 59 (G): -0.869 ----- ----- -1.450 ----- -0.981 RESID 60 (N): 0.589 -0.247 ----- -3.523 ----- -0.091 RESID 61 (G): 4.646 ----- ----- -2.205 ----- 1.840 RESID 62 (T): -4.502 -0.538 ----- -3.751 ----- 0.172 RESID 63 (I): -0.201 0.154 ----- -2.180 ----- 0.833 RESID 64 (D): 0.704 -0.177 ----- -4.951 ----- 0.148 RESID 65 (F): -1.303 -0.586 ----- -2.270 ----- 0.078 RESID 67 (E): 0.271 -0.258 ----- -3.444 ----- -0.649 RESID 68 (F): 6.445 -0.652 ----- -0.331 ----- 1.152 RESID 69 (L): -0.427 0.073 ----- -1.607 ----- 1.412 RESID 70 (T): 2.547 -0.381 ----- -1.287 ----- 0.199 RESID 71 (M): 2.645 -0.591 ----- -0.364 ----- 0.050 RESID 72 (M): 0.185 -0.714 ----- -3.726 ----- 0.224 RESID 73 (A): -0.125 -0.324 ----- -1.565 ----- 0.419 RESID 74 (R): -1.325 -0.426 ----- -1.691 ----- -0.118 RESID 75 (K): -0.140 -0.444 ----- -3.225 ----- -0.409 RESID 76 (M): 3.488 -0.233 ----- -4.474 ----- 0.241 RESID 77 (K): 2.172 -0.157 ----- -2.782 ----- -0.531 RESID 78 (D): 0.282 -0.208 ----- -2.804 ----- -0.565 RESID 79 (T): 2.412 0.061 ----- -3.178 ----- -0.052 RESID 80 (D): 0.350 -0.775 ----- -4.075 ----- -0.019 RESID 81 (S): 0.332 -0.748 ----- -1.974 ----- -0.436 RESID 82 (E): -0.942 -0.083 ----- -3.364 ----- -0.329 RESID 83 (E): 2.147 -0.240 ----- -2.296 ----- -0.621 RESID 84 (E): -1.411 -0.661 ----- -1.665 ----- -0.007 RESID 85 (I): 2.457 -0.515 ----- -1.003 ----- 0.049 RESID 86 (R): 3.554 -0.225 ----- -0.973 ----- 0.252 RESID 87 (E): -2.745 -0.261 ----- -2.299 ----- 0.105 RESID 88 (A): -1.620 -0.314 ----- -2.762 ----- -0.016 RESID 89 (F): -0.224 -1.383 ----- -1.261 ----- 0.545 RESID 90 (R): -1.800 -0.355 ----- -2.150 ----- -0.179 RESID 91 (V): -0.153 -0.683 ----- -1.320 ----- -0.296 RESID 92 (F): -3.800 -0.323 ----- -2.586 ----- -1.416 RESID 93 (D): -2.290 -0.136 ----- -6.139 ----- -0.113 RESID 94 (K): 0.853 -0.435 ----- -2.406 ----- -0.844 RESID 95 (D): -4.115 -0.244 ----- -3.856 ----- -0.265 RESID 96 (G): 1.247 ----- ----- -1.087 ----- -0.851 RESID 97 (N): 1.560 -0.094 ----- -3.112 ----- -0.030 RESID 98 (G): 4.503 ----- ----- -2.931 ----- 2.325 RESID 99 (Y): -1.586 -0.980 ----- -0.967 ----- 0.608 RESID 100 (I): 2.964 -0.038 ----- -1.579 ----- 1.796 RESID 101 (S): 0.692 0.066 ----- -4.447 ----- 0.240 RESID 102 (A): -1.996 -0.564 ----- -1.350 ----- 0.313 RESID 103 (A): -1.277 -0.200 ----- -2.803 ----- -0.431 RESID 104 (E): 3.442 -0.247 ----- -1.490 ----- -0.091 RESID 105 (L): -0.059 -0.224 ----- -2.359 ----- 0.831 RESID 106 (R): 1.231 -0.210 ----- -0.545 ----- 0.972 RESID 107 (H): -0.107 -0.517 ----- -2.660 ----- -0.071 RESID 108 (V): 0.931 -0.606 ----- 0.231 ----- 0.070 RESID 109 (M): -4.298 -0.185 ----- -2.638 ----- 0.472 RESID 110 (T): 1.554 -0.187 ----- -2.050 ----- 0.702 RESID 111 (N): 5.495 -0.356 ----- -1.584 ----- 0.072 RESID 112 (L): 1.282 -0.166 ----- -2.534 ----- 0.486 RESID 113 (G): 3.344 ----- ----- -1.889 ----- 0.253 RESID 114 (E): -0.013 -0.442 ----- -3.094 ----- 0.328 RESID 115 (K): 6.277 -0.057 ----- -3.047 ----- 0.305 RESID 116 (L): 3.703 0.101 ----- -4.822 ----- -0.291 RESID 117 (T): 2.467 0.129 ----- -2.148 ----- 0.758 RESID 118 (D): 2.315 -0.061 ----- -1.407 ----- -0.052 RESID 119 (E): 0.596 -0.283 ----- -1.028 ----- 0.761 RESID 120 (E): 0.827 -0.555 ----- -1.043 ----- -0.305 RESID 121 (V): 4.019 -0.217 ----- -2.158 ----- -0.317 RESID 122 (D): 2.145 -0.051 ----- -2.038 ----- -0.739 RESID 123 (E): -0.292 -0.277 ----- -1.787 ----- -0.199 RESID 124 (M): 3.689 -0.481 ----- 0.656 ----- -0.932 RESID 125 (I): 1.281 -0.383 ----- -3.841 ----- 0.416 RESID 126 (R): -0.840 -0.101 ----- -1.937 ----- 0.371 RESID 127 (E): -1.068 -0.227 ----- -2.355 ----- -0.242 RESID 128 (A): -3.537 0.102 ----- -2.995 ----- -0.450 RESID 129 (D): -2.176 -0.058 ----- -3.120 ----- -0.107 RESID 130 (I): 3.169 -0.243 ----- -1.708 ----- 0.173 RESID 131 (D): -4.293 -0.168 ----- -3.388 ----- 0.391 RESID 132 (G): 0.692 ----- ----- -1.292 ----- -0.398 RESID 133 (D): -0.109 -0.320 ----- -2.236 ----- 0.361 RESID 134 (G): 3.368 ----- ----- -2.316 ----- 1.912 RESID 135 (Q): -0.673 0.140 ----- -3.753 ----- 0.406 RESID 136 (V): 9.884 0.741 ----- -1.825 ----- 0.723 RESID 137 (N): 6.778 -0.084 ----- -3.382 ----- 1.214 RESID 138 (Y): 1.914 -0.462 ----- 0.114 ----- -0.397 RESID 139 (E): -1.409 -0.524 ----- -1.569 ----- -0.190 RESID 140 (E): 0.561 -0.148 ----- -3.580 ----- 0.312 RESID 141 (F): 8.396 -0.491 ----- -1.923 ----- 0.800 RESID 142 (V): 4.377 -1.064 ----- -0.384 ----- 1.069 RESID 143 (Q): 0.959 -0.458 ----- -1.928 ----- -0.340 RESID 144 (M): 1.865 -0.526 ----- -1.004 ----- -0.145 RESID 145 (M): -1.800 -0.545 ----- -4.579 ----- -0.634 RESID 146 (T): -4.434 0.236 ----- -5.128 ----- -0.199 RESID 147 (A): 3.374 -0.342 ----- -2.091 ----- -0.358 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 144 Average Difference: -0.494 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 154 Average Difference: 0.232 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.625 ppm Count: 143 Average Difference: 2.314 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 144 Average Difference: -0.111 +/- 0.627 ppm