For BMRB entry 19047: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.693 -0.315 RESID 3 (K): CA 56.704 56.704 55.632 1.072 RESID 3 (K): CB 33.587 33.587 33.638 -0.051 RESID 4 (V): HA 4.166 4.166 4.386 -0.220 RESID 4 (V): CA 62.414 62.414 61.350 1.064 RESID 4 (V): CB 33.042 33.042 33.160 -0.118 RESID 4 (V): H 8.207 8.207 8.327 -0.120 RESID 5 (E): HA 4.383 4.383 4.648 -0.265 RESID 5 (E): CA 56.474 56.474 56.047 0.427 RESID 5 (E): CB 30.900 30.900 29.195 1.705 RESID 5 (E): H 8.496 8.496 8.578 -0.082 RESID 6 (K): HA 4.445 4.445 4.686 -0.241 RESID 6 (K): CA 56.320 56.320 55.351 0.969 RESID 6 (K): CB 33.430 33.430 33.840 -0.410 RESID 6 (K): H 8.362 8.362 8.183 0.179 RESID 7 (T): HA 4.306 4.306 4.519 -0.213 RESID 7 (T): CA 63.537 63.537 62.179 1.358 RESID 7 (T): CB 69.805 69.805 69.567 0.238 RESID 7 (T): H 8.335 8.335 8.325 0.010 RESID 8 (V): HA 5.140 5.140 4.449 0.691 RESID 8 (V): CA 61.566 61.566 63.031 -1.465 RESID 8 (V): CB 35.132 35.132 32.547 2.586 RESID 8 (V): H 8.098 8.098 7.761 0.337 RESID 9 (I): HA 4.495 4.495 4.333 0.162 RESID 9 (I): CA 60.651 60.651 61.082 -0.431 RESID 9 (I): CB 40.509 40.509 38.961 1.548 RESID 9 (I): H 9.300 9.300 8.499 0.801 RESID 10 (K): HA 5.588 5.588 5.277 0.311 RESID 10 (K): CA 54.756 54.756 54.847 -0.091 RESID 10 (K): CB 37.276 37.276 33.804 3.472 RESID 10 (K): H 8.561 8.561 8.377 0.184 RESID 11 (N): HA 4.809 4.809 4.550 0.259 RESID 11 (N): CA 51.953 51.953 53.035 -1.082 RESID 11 (N): CB 37.993 37.993 38.887 -0.894 RESID 11 (N): H 8.456 8.456 8.241 0.215 RESID 12 (E): HA 4.081 4.081 3.991 0.090 RESID 12 (E): CA 60.495 60.495 58.894 1.601 RESID 12 (E): CB 29.771 29.771 29.289 0.482 RESID 12 (E): H 8.941 8.941 8.737 0.204 RESID 13 (T): HA 4.334 4.334 4.114 0.220 RESID 13 (T): CA 61.759 61.759 63.167 -1.408 RESID 13 (T): CB 69.748 69.748 69.291 0.457 RESID 13 (T): H 7.430 7.430 8.015 -0.585 RESID 14 (G): CA 46.433 46.433 45.386 1.047 RESID 14 (G): H 7.677 7.677 8.253 -0.576 RESID 15 (T): HA 4.211 4.211 4.276 -0.065 RESID 15 (T): CA 63.409 63.409 66.772 -3.363 RESID 15 (T): CB 70.287 70.287 69.624 0.663 RESID 15 (T): H 8.167 8.167 7.906 0.261 RESID 16 (I): HA 5.053 5.053 4.721 0.332 RESID 16 (I): CA 61.456 61.456 60.500 0.956 RESID 16 (I): CB 41.838 41.838 38.893 2.945 RESID 16 (I): H 7.895 7.895 8.353 -0.458 RESID 17 (S): HA 5.598 5.598 5.475 0.123 RESID 17 (S): CA 56.590 56.590 56.453 0.137 RESID 17 (S): CB 66.972 66.972 65.656 1.316 RESID 17 (S): H 9.156 9.156 8.463 0.693 RESID 18 (I): HA 5.890 5.890 4.987 0.903 RESID 18 (I): CA 59.634 59.634 60.084 -0.450 RESID 18 (I): CB 41.010 41.010 39.827 1.183 RESID 18 (I): H 9.435 9.435 8.539 0.896 RESID 19 (S): HA 5.660 5.660 4.772 0.888 RESID 19 (S): CA 56.536 56.536 56.978 -0.443 RESID 19 (S): CB 65.969 65.969 64.180 1.789 RESID 19 (S): H 9.409 9.409 8.380 1.029 RESID 20 (Q): HA 2.935 2.935 3.152 -0.217 RESID 20 (Q): CA 58.551 58.551 55.322 3.229 RESID 20 (Q): CB 29.128 29.128 27.117 2.010 RESID 20 (Q): H 8.327 8.327 8.486 -0.159 RESID 21 (L): HA 4.499 4.499 3.902 0.597 RESID 21 (L): CA 56.534 56.534 56.611 -0.077 RESID 21 (L): CB 42.997 42.997 42.241 0.756 RESID 21 (L): H 8.612 8.612 8.528 0.084 RESID 22 (N): HA 4.477 4.477 4.613 -0.136 RESID 22 (N): CA 52.628 52.628 52.814 -0.186 RESID 22 (N): CB 39.604 39.604 39.507 0.097 RESID 22 (N): H 8.268 8.268 7.371 0.897 RESID 23 (K): HA 3.970 3.970 4.536 -0.566 RESID 23 (K): CA 60.344 60.344 56.548 3.796 RESID 23 (K): CB 32.608 32.608 33.891 -1.283 RESID 24 (N): HA 5.211 5.211 4.966 0.245 RESID 24 (N): CA 54.380 54.380 53.172 1.208 RESID 24 (N): CB 40.912 40.912 41.474 -0.562 RESID 24 (N): H 8.328 8.328 7.901 0.427 RESID 25 (V): HA 4.871 4.871 5.214 -0.343 RESID 25 (V): CA 62.870 62.870 61.234 1.636 RESID 25 (V): CB 34.073 34.073 34.983 -0.910 RESID 25 (V): H 7.644 7.644 7.563 0.081 RESID 26 (W): HA 5.368 5.368 5.482 -0.114 RESID 26 (W): CA 55.723 55.723 55.647 0.076 RESID 26 (W): CB 31.218 31.218 33.105 -1.887 RESID 26 (W): H 9.500 9.500 9.364 0.136 RESID 27 (V): HA 4.840 4.840 4.619 0.221 RESID 27 (V): CA 61.989 61.989 60.671 1.318 RESID 27 (V): CB 34.414 34.414 32.701 1.713 RESID 27 (V): H 9.973 9.973 8.759 1.214 RESID 28 (H): HA 5.788 5.788 4.934 0.854 RESID 28 (H): CA 53.915 53.915 54.928 -1.013 RESID 28 (H): CB 33.116 33.116 29.504 3.612 RESID 28 (H): H 8.488 8.488 8.626 -0.138 RESID 29 (T): HA 6.038 6.038 4.686 1.352 RESID 29 (T): CA 61.685 61.685 61.904 -0.219 RESID 29 (T): CB 73.018 73.018 69.864 3.154 RESID 29 (T): H 9.423 9.423 8.830 0.593 RESID 30 (E): HA 6.036 6.036 4.688 1.348 RESID 30 (E): CA 54.886 54.886 55.706 -0.820 RESID 30 (E): CB 34.190 34.190 31.422 2.768 RESID 30 (E): H 9.119 9.119 8.566 0.553 RESID 31 (L): HA 4.692 4.692 4.641 0.051 RESID 31 (L): CB 43.142 43.142 42.592 0.550 RESID 31 (L): H 8.889 8.889 8.282 0.607 RESID 32 (G): CA 43.240 43.240 44.203 -0.963 RESID 32 (G): H 8.195 8.195 8.470 -0.275 RESID 33 (S): HA 4.806 4.806 4.585 0.221 RESID 33 (S): CA 57.066 57.066 57.349 -0.283 RESID 33 (S): CB 64.237 64.237 64.708 -0.471 RESID 33 (S): H 7.508 7.508 7.466 0.042 RESID 34 (F): HA 4.717 4.717 4.540 0.177 RESID 34 (F): CB 41.266 41.266 38.532 2.734 RESID 34 (F): H 8.610 8.610 8.299 0.311 RESID 35 (N): HA 4.315 4.315 4.470 -0.155 RESID 35 (N): CA 54.093 54.093 53.407 0.686 RESID 35 (N): CB 37.913 37.913 38.201 -0.288 RESID 36 (G): CA 45.698 45.698 45.346 0.352 RESID 36 (G): H 8.419 8.419 8.514 -0.095 RESID 37 (E): HA 4.569 4.569 4.569 0.000 RESID 37 (E): CA 54.899 54.899 54.935 -0.036 RESID 37 (E): CB 32.441 32.441 31.928 0.513 RESID 37 (E): H 7.712 7.712 8.226 -0.514 RESID 38 (A): HA 4.840 4.840 4.595 0.245 RESID 38 (A): CA 51.615 51.615 51.091 0.524 RESID 38 (A): CB 19.302 19.302 20.412 -1.110 RESID 38 (A): H 8.450 8.450 8.623 -0.173 RESID 39 (V): HA 4.773 4.773 4.471 0.302 RESID 39 (V): CA 59.242 59.242 58.764 0.478 RESID 39 (V): CB 35.111 35.111 32.507 2.604 RESID 39 (V): H 8.557 8.557 8.137 0.420 RESID 40 (P): HA 5.589 5.589 4.883 0.706 RESID 40 (P): CA 62.680 62.680 62.733 -0.053 RESID 40 (P): CB 32.615 32.615 31.406 1.209 RESID 41 (S): HA 4.712 4.712 5.008 -0.296 RESID 41 (S): CB 64.367 64.367 64.350 0.017 RESID 41 (S): H 8.732 8.732 9.083 -0.351 RESID 42 (N): HA 6.349 6.349 4.598 1.751 RESID 42 (N): CA 51.326 51.326 52.471 -1.145 RESID 42 (N): CB 42.706 42.706 39.052 3.654 RESID 42 (N): H 8.725 8.725 8.472 0.253 RESID 43 (G): CA 44.288 44.288 44.768 -0.480 RESID 43 (G): H 8.642 8.642 7.952 0.690 RESID 44 (L): HA 5.740 5.740 5.081 0.659 RESID 44 (L): CA 53.296 53.296 55.461 -2.165 RESID 44 (L): CB 49.798 49.798 46.257 3.541 RESID 44 (L): H 9.024 9.024 7.965 1.059 RESID 45 (V): HA 4.545 4.545 4.837 -0.292 RESID 45 (V): CA 62.444 62.444 61.062 1.381 RESID 45 (V): CB 34.499 34.499 32.663 1.836 RESID 45 (V): H 10.013 10.013 9.106 0.907 RESID 46 (L): HA 5.130 5.130 4.666 0.464 RESID 46 (L): CA 53.133 53.133 53.757 -0.624 RESID 46 (L): CB 42.455 42.455 42.301 0.154 RESID 46 (L): H 9.523 9.523 8.872 0.651 RESID 47 (N): HA 4.682 4.682 4.851 -0.169 RESID 47 (N): CB 38.256 38.256 38.471 -0.215 RESID 47 (N): H 8.831 8.831 8.478 0.353 RESID 48 (T): HA 5.189 5.189 4.645 0.544 RESID 48 (T): CA 60.329 60.329 60.652 -0.323 RESID 48 (T): CB 72.150 72.150 71.652 0.498 RESID 48 (T): H 7.352 7.352 7.714 -0.362 RESID 49 (S): HA 4.292 4.292 4.624 -0.332 RESID 49 (S): CA 60.533 60.533 59.005 1.528 RESID 49 (S): CB 63.182 63.182 63.803 -0.621 RESID 50 (K): HA 4.700 4.700 4.476 0.224 RESID 50 (K): CB 33.619 33.619 33.460 0.159 RESID 50 (K): H 8.127 8.127 7.773 0.354 RESID 51 (G): CA 44.806 44.806 44.631 0.175 RESID 51 (G): H 7.289 7.289 7.540 -0.251 RESID 52 (L): HA 5.190 5.190 4.653 0.537 RESID 52 (L): CA 53.896 53.896 55.219 -1.323 RESID 52 (L): CB 44.343 44.343 43.393 0.950 RESID 52 (L): H 8.998 8.998 8.142 0.856 RESID 53 (V): HA 4.860 4.860 4.936 -0.076 RESID 53 (V): CA 60.094 60.094 59.884 0.210 RESID 53 (V): CB 34.861 34.861 34.898 -0.037 RESID 53 (V): H 8.591 8.591 7.680 0.911 RESID 54 (L): HA 5.647 5.647 5.087 0.560 RESID 54 (L): CA 52.868 52.868 53.744 -0.876 RESID 54 (L): CB 44.037 44.037 44.957 -0.920 RESID 54 (L): H 8.559 8.559 7.865 0.694 RESID 55 (V): HA 4.390 4.390 3.994 0.396 RESID 55 (V): CA 64.281 64.281 63.573 0.708 RESID 55 (V): CB 31.585 31.585 30.860 0.724 RESID 55 (V): H 9.341 9.341 8.748 0.593 RESID 56 (D): HA 4.675 4.675 4.246 0.429 RESID 56 (D): CB 41.731 41.731 39.817 1.914 RESID 56 (D): H 9.284 9.284 8.628 0.656 RESID 57 (S): HA 4.371 4.371 4.335 0.036 RESID 57 (S): CA 55.374 55.374 58.849 -3.474 RESID 57 (S): CB 66.187 66.187 64.617 1.570 RESID 57 (S): H 8.251 8.251 8.376 -0.125 RESID 58 (S): HA 4.428 4.428 4.461 -0.033 RESID 58 (S): CA 57.504 57.504 56.702 0.802 RESID 58 (S): CB 64.244 64.244 64.533 -0.289 RESID 58 (S): H 7.545 7.545 7.987 -0.442 RESID 59 (W): HA 4.227 4.227 4.694 -0.467 RESID 59 (W): CA 58.791 58.791 59.531 -0.740 RESID 59 (W): CB 31.680 31.680 30.050 1.630 RESID 59 (W): H 7.561 7.561 8.713 -1.152 RESID 60 (D): HA 4.608 4.608 5.033 -0.425 RESID 60 (D): CA 52.786 52.786 52.988 -0.202 RESID 60 (D): CB 42.867 42.867 44.359 -1.492 RESID 60 (D): H 7.319 7.319 7.974 -0.655 RESID 61 (D): HA 4.582 4.582 4.299 0.283 RESID 61 (D): CA 59.300 59.300 58.186 1.114 RESID 61 (D): CB 42.475 42.475 40.757 1.718 RESID 61 (D): H 8.803 8.803 8.998 -0.195 RESID 62 (K): HA 4.081 4.081 4.132 -0.051 RESID 62 (K): CA 60.465 60.465 58.872 1.593 RESID 62 (K): CB 32.361 32.361 31.980 0.381 RESID 62 (K): H 8.179 8.179 8.520 -0.341 RESID 63 (L): HA 4.210 4.210 4.325 -0.115 RESID 63 (L): CA 58.014 58.014 57.145 0.869 RESID 63 (L): CB 44.077 44.077 42.209 1.869 RESID 63 (L): H 9.535 9.535 8.042 1.493 RESID 64 (T): HA 4.248 4.248 3.838 0.410 RESID 64 (T): CA 67.957 67.957 66.614 1.343 RESID 64 (T): CB 68.699 68.699 68.601 0.098 RESID 64 (T): H 7.692 7.692 8.290 -0.598 RESID 65 (K): HA 3.676 3.676 3.832 -0.156 RESID 65 (K): CA 61.286 61.286 60.438 0.848 RESID 65 (K): CB 32.666 32.666 32.346 0.320 RESID 65 (K): H 8.615 8.615 8.129 0.486 RESID 66 (E): HA 4.041 4.041 4.122 -0.081 RESID 66 (E): CB 29.628 29.628 29.382 0.246 RESID 66 (E): H 7.586 7.586 8.084 -0.498 RESID 67 (L): HA 4.026 4.026 4.309 -0.283 RESID 67 (L): CA 58.784 58.784 56.603 2.181 RESID 67 (L): CB 41.948 41.948 43.060 -1.112 RESID 67 (L): H 8.454 8.454 7.493 0.961 RESID 68 (I): HA 3.426 3.426 4.271 -0.845 RESID 68 (I): CA 65.687 65.687 63.475 2.212 RESID 68 (I): CB 37.808 37.808 38.513 -0.705 RESID 68 (I): H 8.314 8.314 7.969 0.345 RESID 69 (E): HA 4.041 4.041 4.253 -0.212 RESID 69 (E): CA 60.105 60.105 58.119 1.986 RESID 69 (E): CB 29.366 29.366 28.927 0.439 RESID 69 (E): H 8.324 8.324 8.396 -0.072 RESID 70 (M): HA 4.040 4.040 4.755 -0.715 RESID 70 (M): CA 60.006 60.006 57.522 2.484 RESID 70 (M): CB 34.116 34.116 34.709 -0.593 RESID 70 (M): H 8.369 8.369 7.569 0.800 RESID 71 (V): HA 3.993 3.993 4.307 -0.314 RESID 71 (V): CA 65.626 65.626 65.249 0.377 RESID 71 (V): CB 31.191 31.191 30.599 0.592 RESID 71 (V): H 8.440 8.440 7.584 0.856 RESID 72 (E): HA 4.503 4.503 4.443 0.060 RESID 72 (E): CA 60.433 60.433 58.642 1.791 RESID 72 (E): CB 29.017 29.017 28.847 0.170 RESID 72 (E): H 8.811 8.811 7.862 0.949 RESID 74 (K): HA 3.922 3.922 4.092 -0.170 RESID 74 (K): CA 58.588 58.588 58.388 0.201 RESID 74 (K): CB 31.709 31.709 32.505 -0.796 RESID 74 (K): H 7.687 7.687 7.825 -0.138 RESID 75 (F): HA 4.440 4.440 4.387 0.053 RESID 75 (F): CA 58.772 58.772 58.827 -0.055 RESID 75 (F): CB 39.379 39.379 39.538 -0.159 RESID 75 (F): H 8.127 8.127 7.910 0.217 RESID 76 (Q): HA 3.957 3.957 3.904 0.053 RESID 76 (Q): CA 56.795 56.795 57.254 -0.459 RESID 76 (Q): CB 26.072 26.072 26.321 -0.249 RESID 76 (Q): H 7.769 7.769 8.419 -0.650 RESID 77 (K): HA 4.574 4.574 4.635 -0.061 RESID 77 (K): CA 54.931 54.931 54.453 0.478 RESID 77 (K): CB 37.867 37.867 34.977 2.890 RESID 77 (K): H 7.503 7.503 7.595 -0.092 RESID 78 (R): HA 4.524 4.524 4.607 -0.083 RESID 78 (R): CA 54.593 54.593 55.357 -0.764 RESID 78 (R): CB 31.957 31.957 31.137 0.820 RESID 78 (R): H 8.090 8.090 8.521 -0.431 RESID 79 (V): HA 4.552 4.552 3.983 0.569 RESID 79 (V): CA 62.491 62.491 62.994 -0.503 RESID 79 (V): CB 31.697 31.697 30.958 0.739 RESID 79 (V): H 10.154 10.154 8.670 1.484 RESID 80 (T): HA 4.604 4.604 4.696 -0.092 RESID 80 (T): CA 62.781 62.781 61.184 1.597 RESID 80 (T): CB 69.455 69.455 70.307 -0.852 RESID 80 (T): H 9.008 9.008 8.364 0.644 RESID 81 (D): HA 5.777 5.777 5.487 0.290 RESID 81 (D): CA 53.369 53.369 53.952 -0.583 RESID 81 (D): CB 47.963 47.963 45.628 2.335 RESID 81 (D): H 7.196 7.196 7.532 -0.336 RESID 82 (V): HA 5.518 5.518 4.333 1.185 RESID 82 (V): CA 59.651 59.651 61.198 -1.547 RESID 82 (V): CB 36.546 36.546 36.093 0.453 RESID 82 (V): H 9.421 9.421 9.027 0.394 RESID 83 (I): HA 4.460 4.460 4.540 -0.080 RESID 83 (I): CA 61.120 61.120 61.333 -0.213 RESID 83 (I): CB 40.865 40.865 39.204 1.661 RESID 83 (I): H 8.866 8.866 7.965 0.901 RESID 84 (I): HA 5.032 5.032 4.506 0.526 RESID 84 (I): CA 58.584 58.584 58.728 -0.144 RESID 84 (I): CB 37.842 37.842 37.151 0.691 RESID 84 (I): H 8.715 8.715 8.899 -0.184 RESID 85 (T): HA 4.403 4.403 4.116 0.287 RESID 85 (T): CA 64.356 64.356 63.598 0.758 RESID 85 (T): CB 69.979 69.979 69.593 0.386 RESID 85 (T): H 11.063 11.063 8.209 2.854 RESID 86 (H): HA 4.702 4.702 4.847 -0.145 RESID 86 (H): CB 28.009 28.009 31.170 -3.161 RESID 87 (A): HA 4.349 4.349 4.333 0.016 RESID 87 (A): CA 51.960 51.960 51.673 0.286 RESID 87 (A): CB 17.679 17.679 17.587 0.092 RESID 87 (A): H 8.799 8.799 8.552 0.247 RESID 88 (H): HA 5.411 5.411 4.673 0.738 RESID 88 (H): CA 52.906 52.906 55.532 -2.626 RESID 88 (H): CB 36.401 36.401 33.972 2.429 RESID 88 (H): H 6.125 6.125 7.740 -1.615 RESID 89 (A): HA 3.785 3.785 4.135 -0.350 RESID 89 (A): CA 56.391 56.391 55.164 1.227 RESID 89 (A): CB 20.186 20.186 19.429 0.757 RESID 90 (D): HA 2.755 2.755 3.901 -1.146 RESID 90 (D): CA 56.120 56.120 54.500 1.620 RESID 90 (D): CB 34.965 34.965 40.010 -5.045 RESID 90 (D): H 8.595 8.595 8.659 -0.064 RESID 91 (R): HA 3.955 3.955 4.415 -0.460 RESID 91 (R): CA 54.973 54.973 56.588 -1.615 RESID 91 (R): CB 33.670 33.670 32.971 0.698 RESID 91 (R): H 6.699 6.699 7.909 -1.210 RESID 92 (I): HA 3.946 3.946 4.435 -0.489 RESID 92 (I): CA 61.175 61.175 60.357 0.818 RESID 92 (I): CB 42.947 42.947 36.378 6.569 RESID 92 (I): H 7.609 7.609 7.601 0.008 RESID 93 (G): CA 47.620 47.620 47.621 -0.001 RESID 93 (G): H 8.290 8.290 7.676 0.614 RESID 94 (G): CA 44.662 44.662 43.932 0.730 RESID 94 (G): H 7.264 7.264 8.029 -0.765 RESID 95 (I): HA 3.922 3.922 3.687 0.235 RESID 95 (I): CA 64.048 64.048 64.076 -0.028 RESID 95 (I): CB 38.544 38.544 38.455 0.089 RESID 95 (I): H 8.144 8.144 8.107 0.037 RESID 96 (K): HA 3.937 3.937 4.012 -0.075 RESID 96 (K): CA 61.586 61.586 59.307 2.279 RESID 96 (K): CB 31.783 31.783 32.115 -0.332 RESID 96 (K): H 9.235 9.235 8.487 0.748 RESID 97 (T): HA 3.836 3.836 4.251 -0.415 RESID 97 (T): CA 67.649 67.649 65.056 2.593 RESID 97 (T): CB 68.340 68.340 69.331 -0.991 RESID 97 (T): H 7.922 7.922 8.173 -0.251 RESID 98 (L): HA 3.797 3.797 4.174 -0.377 RESID 98 (L): CA 58.337 58.337 57.118 1.219 RESID 98 (L): CB 39.572 39.572 41.474 -1.902 RESID 98 (L): H 7.707 7.707 7.328 0.379 RESID 99 (K): HA 4.090 4.090 4.406 -0.316 RESID 99 (K): H 8.288 8.288 8.354 -0.066 RESID 100 (E): HA 4.091 4.091 4.362 -0.271 RESID 100 (E): CA 59.684 59.684 57.647 2.037 RESID 100 (E): CB 29.818 29.818 30.351 -0.533 RESID 100 (E): H 8.482 8.482 7.656 0.826 RESID 101 (R): HA 4.413 4.413 4.423 -0.010 RESID 101 (R): CA 55.872 55.872 57.120 -1.248 RESID 101 (R): CB 31.812 31.812 31.420 0.392 RESID 101 (R): H 7.492 7.492 7.705 -0.213 RESID 102 (G): CA 46.580 46.580 44.745 1.835 RESID 102 (G): H 7.870 7.870 7.933 -0.063 RESID 103 (I): HA 3.591 3.591 4.165 -0.574 RESID 103 (I): CA 61.687 61.687 60.236 1.451 RESID 103 (I): CB 38.605 38.605 38.443 0.162 RESID 103 (I): H 8.077 8.077 8.276 -0.199 RESID 104 (K): HA 3.982 3.982 4.217 -0.235 RESID 104 (K): CA 57.339 57.339 55.704 1.635 RESID 104 (K): CB 33.325 33.325 32.812 0.513 RESID 104 (K): H 7.430 7.430 8.325 -0.895 RESID 105 (A): HA 4.940 4.940 4.911 0.029 RESID 105 (A): CA 49.531 49.531 50.486 -0.955 RESID 105 (A): CB 18.313 18.313 19.318 -1.005 RESID 105 (A): H 8.607 8.607 8.737 -0.130 RESID 106 (H): HA 5.099 5.099 4.503 0.596 RESID 106 (H): CA 56.337 56.337 57.153 -0.816 RESID 106 (H): CB 29.845 29.845 30.187 -0.342 RESID 106 (H): H 9.275 9.275 8.552 0.723 RESID 107 (S): HA 4.984 4.984 4.803 0.181 RESID 107 (S): CA 58.758 58.758 56.838 1.920 RESID 107 (S): CB 67.454 67.454 67.006 0.448 RESID 107 (S): H 8.499 8.499 8.425 0.074 RESID 108 (T): HA 4.884 4.884 4.587 0.297 RESID 108 (T): CA 62.078 62.078 60.647 1.431 RESID 108 (T): CB 70.692 70.692 69.367 1.325 RESID 108 (T): H 10.133 10.133 8.035 2.098 RESID 109 (A): HA 4.142 4.142 4.141 0.001 RESID 109 (A): CA 56.112 56.112 54.605 1.507 RESID 109 (A): CB 18.161 18.161 18.582 -0.421 RESID 109 (A): H 9.023 9.023 8.263 0.760 RESID 110 (L): HA 4.214 4.214 4.187 0.027 RESID 110 (L): CA 58.030 58.030 57.353 0.677 RESID 110 (L): CB 41.126 41.126 42.085 -0.959 RESID 110 (L): H 8.186 8.186 7.883 0.303 RESID 111 (T): HA 4.072 4.072 3.937 0.135 RESID 111 (T): CA 66.640 66.640 66.763 -0.122 RESID 111 (T): CB 67.838 67.838 68.542 -0.704 RESID 111 (T): H 8.100 8.100 7.934 0.166 RESID 112 (A): HA 3.830 3.830 4.346 -0.516 RESID 112 (A): CA 56.145 56.145 52.478 3.667 RESID 112 (A): CB 17.510 17.510 18.591 -1.081 RESID 112 (A): H 7.431 7.431 7.385 0.046 RESID 113 (E): HA 4.080 4.080 4.464 -0.384 RESID 113 (E): CA 59.571 59.571 58.028 1.543 RESID 113 (E): CB 29.823 29.823 30.980 -1.157 RESID 113 (E): H 7.959 7.959 8.080 -0.121 RESID 114 (L): HA 4.059 4.059 4.501 -0.442 RESID 114 (L): CA 58.025 58.025 56.003 2.022 RESID 114 (L): CB 41.384 41.384 40.308 1.076 RESID 114 (L): H 8.502 8.502 8.051 0.451 RESID 115 (A): HA 4.081 4.081 4.097 -0.016 RESID 115 (A): CA 56.410 56.410 55.595 0.815 RESID 115 (A): CB 18.856 18.856 18.321 0.535 RESID 115 (A): H 8.825 8.825 7.759 1.066 RESID 116 (K): HA 4.341 4.341 4.293 0.048 RESID 116 (K): CA 59.528 59.528 58.861 0.667 RESID 116 (K): CB 32.562 32.562 32.020 0.542 RESID 116 (K): H 7.623 7.623 8.155 -0.532 RESID 117 (K): HA 4.093 4.093 4.066 0.027 RESID 117 (K): CA 59.476 59.476 58.653 0.823 RESID 117 (K): CB 32.736 32.736 32.078 0.658 RESID 117 (K): H 8.064 8.064 7.825 0.239 RESID 118 (N): HA 4.885 4.885 4.696 0.189 RESID 118 (N): CA 53.574 53.574 53.481 0.093 RESID 118 (N): CB 39.801 39.801 39.712 0.089 RESID 118 (N): H 7.952 7.952 7.747 0.205 RESID 119 (G): CA 46.203 46.203 44.763 1.440 RESID 119 (G): H 7.761 7.761 7.488 0.273 RESID 120 (Y): HA 4.813 4.813 4.715 0.098 RESID 120 (Y): CA 57.818 57.818 57.426 0.392 RESID 120 (Y): CB 40.701 40.701 39.272 1.429 RESID 120 (Y): H 8.246 8.246 7.996 0.250 RESID 121 (E): HA 4.141 4.141 4.238 -0.097 RESID 121 (E): CA 57.223 57.223 55.749 1.474 RESID 121 (E): CB 30.552 30.552 30.503 0.049 RESID 121 (E): H 7.984 7.984 8.877 -0.893 RESID 122 (E): HA 4.383 4.383 4.639 -0.256 RESID 122 (E): CA 55.488 55.488 53.775 1.714 RESID 122 (E): CB 31.831 31.831 29.441 2.390 RESID 122 (E): H 8.252 8.252 8.564 -0.312 RESID 123 (P): HA 4.736 4.736 4.395 0.341 RESID 123 (P): CB 31.276 31.276 33.035 -1.759 RESID 124 (L): HA 3.992 3.992 3.919 0.073 RESID 124 (L): CA 58.045 58.045 56.534 1.511 RESID 124 (L): CB 44.224 44.224 42.058 2.166 RESID 124 (L): H 8.782 8.782 8.333 0.449 RESID 125 (G): CA 47.343 47.343 46.076 1.267 RESID 125 (G): H 7.380 7.380 8.277 -0.897 RESID 126 (D): HA 4.453 4.453 4.721 -0.268 RESID 126 (D): CA 54.623 54.623 53.711 0.912 RESID 126 (D): CB 40.482 40.482 40.732 -0.250 RESID 126 (D): H 9.730 9.730 8.019 1.711 RESID 127 (L): HA 4.394 4.394 4.717 -0.323 RESID 127 (L): CA 54.980 54.980 53.944 1.036 RESID 127 (L): CB 41.331 41.331 44.177 -2.846 RESID 127 (L): H 8.495 8.495 7.650 0.845 RESID 128 (Q): HA 4.523 4.523 4.501 0.022 RESID 128 (Q): CA 54.631 54.631 55.539 -0.908 RESID 128 (Q): CB 29.933 29.933 30.080 -0.147 RESID 128 (Q): H 7.918 7.918 8.441 -0.523 RESID 129 (T): HA 4.411 4.411 4.141 0.270 RESID 129 (T): CA 68.993 68.993 66.410 2.583 RESID 129 (T): CB 67.810 67.810 68.756 -0.946 RESID 129 (T): H 8.406 8.406 8.242 0.164 RESID 130 (V): HA 5.127 5.127 4.714 0.413 RESID 130 (V): CA 62.323 62.323 61.978 0.345 RESID 130 (V): CB 34.776 34.776 33.377 1.399 RESID 130 (V): H 7.544 7.544 7.933 -0.389 RESID 131 (T): HA 4.699 4.699 4.661 0.038 RESID 131 (T): CB 71.610 71.610 70.556 1.054 RESID 131 (T): H 8.658 8.658 7.873 0.785 RESID 132 (N): HA 5.386 5.386 4.880 0.506 RESID 132 (N): CA 53.824 53.824 52.701 1.123 RESID 132 (N): CB 41.101 41.101 40.504 0.597 RESID 132 (N): H 8.973 8.973 8.572 0.401 RESID 133 (L): HA 4.505 4.505 4.540 -0.035 RESID 133 (L): CA 53.926 53.926 53.636 0.290 RESID 133 (L): CB 45.807 45.807 44.552 1.255 RESID 133 (L): H 9.203 9.203 8.702 0.501 RESID 134 (K): HA 4.791 4.791 4.515 0.276 RESID 134 (K): CA 55.768 55.768 55.541 0.228 RESID 134 (K): CB 35.159 35.159 34.355 0.804 RESID 134 (K): H 8.014 8.014 7.977 0.037 RESID 135 (F): HA 4.815 4.815 4.797 0.018 RESID 135 (F): CA 55.734 55.734 56.176 -0.442 RESID 135 (F): CB 41.083 41.083 39.157 1.926 RESID 135 (F): H 8.700 8.700 8.731 -0.031 RESID 136 (G): CA 47.889 47.889 45.001 2.888 RESID 136 (G): H 8.844 8.844 8.191 0.653 RESID 137 (N): HA 4.710 4.710 4.397 0.313 RESID 137 (N): CB 38.567 38.567 38.442 0.125 RESID 138 (M): HA 5.112 5.112 4.733 0.379 RESID 138 (M): CA 55.276 55.276 54.277 0.999 RESID 138 (M): CB 34.375 34.375 33.933 0.442 RESID 138 (M): H 8.281 8.281 7.815 0.466 RESID 139 (K): HA 4.757 4.757 4.882 -0.125 RESID 139 (K): CB 35.153 35.153 33.310 1.843 RESID 139 (K): H 7.912 7.912 8.521 -0.609 RESID 140 (V): HA 4.673 4.673 4.479 0.194 RESID 140 (V): CB 36.675 36.675 35.120 1.555 RESID 140 (V): H 8.641 8.641 8.468 0.173 RESID 141 (E): HA 5.797 5.797 5.423 0.374 RESID 141 (E): CA 54.443 54.443 54.090 0.353 RESID 141 (E): CB 34.480 34.480 33.488 0.992 RESID 141 (E): H 9.505 9.505 9.015 0.490 RESID 142 (T): HA 5.456 5.456 4.621 0.835 RESID 142 (T): CA 60.767 60.767 61.355 -0.588 RESID 142 (T): CB 69.189 69.189 70.223 -1.034 RESID 142 (T): H 9.574 9.574 8.370 1.204 RESID 143 (F): HA 6.015 6.015 4.862 1.153 RESID 143 (F): CA 54.928 54.928 57.963 -3.035 RESID 143 (F): CB 43.210 43.210 42.365 0.845 RESID 143 (F): H 8.716 8.716 8.373 0.343 RESID 144 (Y): HA 5.259 5.259 4.732 0.527 RESID 144 (Y): CA 53.578 53.578 52.917 0.661 RESID 144 (Y): CB 38.782 38.782 38.578 0.204 RESID 144 (Y): H 8.822 8.822 8.207 0.615 RESID 145 (P): HA 3.721 3.721 3.838 -0.117 RESID 145 (P): CA 62.689 62.689 62.795 -0.106 RESID 145 (P): CB 32.733 32.733 32.090 0.643 RESID 146 (G): CA 43.650 43.650 43.805 -0.155 RESID 147 (K): HA 4.046 4.046 4.394 -0.348 RESID 147 (K): CA 56.338 56.338 56.411 -0.073 RESID 147 (K): CB 34.464 34.464 33.403 1.061 RESID 147 (K): H 7.888 7.888 8.160 -0.272 RESID 148 (G): CA 47.784 47.784 46.538 1.246 RESID 148 (G): H 7.902 7.902 8.207 -0.305 RESID 149 (H): HA 3.054 3.054 3.550 -0.496 RESID 149 (H): CA 59.464 59.464 57.973 1.491 RESID 149 (H): CB 27.613 27.613 30.588 -2.975 RESID 149 (H): H 6.713 6.713 7.603 -0.890 RESID 150 (T): HA 4.663 4.663 4.709 -0.046 RESID 150 (T): CB 73.401 73.401 71.963 1.438 RESID 150 (T): H 7.394 7.394 7.196 0.198 RESID 151 (E): HA 3.529 3.529 4.421 -0.892 RESID 151 (E): CA 58.556 58.556 58.476 0.080 RESID 151 (E): CB 30.848 30.848 30.370 0.478 RESID 151 (E): H 9.758 9.758 8.905 0.854 RESID 152 (D): HA 4.467 4.467 4.636 -0.169 RESID 152 (D): CA 53.927 53.927 52.402 1.525 RESID 152 (D): CB 42.095 42.095 41.869 0.226 RESID 152 (D): H 9.582 9.582 7.574 2.008 RESID 153 (N): HA 4.685 4.685 4.817 -0.132 RESID 153 (N): CB 39.479 39.479 38.746 0.733 RESID 153 (N): H 6.489 6.489 8.015 -1.526 RESID 154 (I): HA 5.409 5.409 4.913 0.496 RESID 154 (I): CA 60.070 60.070 58.968 1.103 RESID 154 (I): CB 42.288 42.288 42.506 -0.218 RESID 154 (I): H 8.274 8.274 7.695 0.579 RESID 155 (V): HA 5.109 5.109 4.741 0.368 RESID 155 (V): CA 59.161 59.161 60.043 -0.882 RESID 155 (V): CB 33.993 33.993 33.687 0.306 RESID 155 (V): H 9.170 9.170 8.481 0.689 RESID 156 (V): HA 5.128 5.128 4.142 0.986 RESID 156 (V): CA 61.281 61.281 63.511 -2.230 RESID 156 (V): CB 35.034 35.034 31.677 3.357 RESID 156 (V): H 7.945 7.945 8.234 -0.289 RESID 157 (W): HA 5.538 5.538 5.401 0.137 RESID 157 (W): CA 54.631 54.631 55.236 -0.605 RESID 157 (W): CB 34.499 34.499 33.915 0.584 RESID 157 (W): H 10.210 10.210 9.335 0.875 RESID 158 (L): HA 5.175 5.175 4.659 0.516 RESID 158 (L): CA 50.707 50.707 51.417 -0.710 RESID 158 (L): CB 41.517 41.517 43.551 -2.034 RESID 158 (L): H 7.972 7.972 8.358 -0.386 RESID 159 (P): HA 3.677 3.677 4.181 -0.504 RESID 159 (P): CA 64.344 64.344 63.771 0.573 RESID 159 (P): CB 32.898 32.898 31.891 1.007 RESID 160 (Q): HA 3.935 3.935 3.909 0.026 RESID 160 (Q): CA 57.495 57.495 57.148 0.347 RESID 160 (Q): CB 28.617 28.617 28.852 -0.235 RESID 160 (Q): H 8.800 8.800 8.137 0.663 RESID 161 (Y): HA 4.698 4.698 4.565 0.133 RESID 161 (Y): CB 42.442 42.442 39.073 3.369 RESID 161 (Y): H 6.788 6.788 7.158 -0.370 RESID 162 (N): HA 3.369 3.369 3.756 -0.387 RESID 162 (N): CA 55.070 55.070 54.461 0.609 RESID 162 (N): CB 36.210 36.210 37.217 -1.007 RESID 162 (N): H 7.515 7.515 8.034 -0.519 RESID 163 (I): HA 4.525 4.525 4.544 -0.019 RESID 163 (I): CA 60.702 60.702 61.433 -0.731 RESID 163 (I): CB 41.734 41.734 39.667 2.067 RESID 163 (I): H 6.222 6.222 7.187 -0.965 RESID 164 (L): HA 5.318 5.318 5.569 -0.251 RESID 164 (L): CA 52.946 52.946 53.408 -0.462 RESID 164 (L): CB 46.438 46.438 47.282 -0.844 RESID 164 (L): H 8.891 8.891 9.311 -0.420 RESID 165 (V): HA 4.307 4.307 4.697 -0.390 RESID 165 (V): CA 62.304 62.304 60.145 2.159 RESID 165 (V): CB 30.070 30.070 30.503 -0.433 RESID 165 (V): H 10.410 10.410 8.941 1.469 RESID 166 (G): CA 46.043 46.043 46.325 -0.282 RESID 166 (G): H 8.498 8.498 8.563 -0.065 RESID 167 (G): CA 45.572 45.572 44.862 0.710 RESID 167 (G): H 7.850 7.850 7.997 -0.147 RESID 168 (C): HA 4.390 4.390 4.046 0.344 RESID 168 (C): CA 62.028 62.028 61.629 0.399 RESID 168 (C): CB 27.570 27.570 25.573 1.997 RESID 168 (C): H 8.294 8.294 8.536 -0.242 RESID 169 (L): HA 3.938 3.938 4.261 -0.323 RESID 169 (L): CA 56.617 56.617 57.391 -0.774 RESID 169 (L): CB 44.233 44.233 42.550 1.683 RESID 169 (L): H 6.691 6.691 7.948 -1.257 RESID 170 (V): HA 4.458 4.458 4.665 -0.207 RESID 170 (V): CA 60.979 60.979 60.749 0.230 RESID 170 (V): CB 34.100 34.100 32.192 1.908 RESID 170 (V): H 7.590 7.590 7.684 -0.094 RESID 171 (K): H 8.497 8.497 8.350 0.147 RESID 172 (S): HA 4.545 4.545 4.706 -0.161 RESID 172 (S): CA 58.000 58.000 56.651 1.349 RESID 172 (S): CB 64.511 64.511 65.066 -0.555 RESID 172 (S): H 8.291 8.291 8.335 -0.044 RESID 173 (T): HA 3.161 3.161 4.287 -1.126 RESID 173 (T): CA 65.228 65.228 65.464 -0.236 RESID 173 (T): CB 68.382 68.382 68.813 -0.431 RESID 173 (T): H 8.340 8.340 9.009 -0.669 RESID 174 (S): HA 4.307 4.307 4.559 -0.252 RESID 174 (S): CA 59.126 59.126 57.593 1.533 RESID 174 (S): CB 63.675 63.675 63.003 0.672 RESID 174 (S): H 7.940 7.940 7.703 0.237 RESID 175 (A): HA 4.521 4.521 4.700 -0.179 RESID 175 (A): CA 52.975 52.975 50.832 2.143 RESID 175 (A): CB 19.955 19.955 21.480 -1.525 RESID 175 (A): H 7.733 7.733 7.670 0.063 RESID 176 (K): HA 4.581 4.581 4.449 0.132 RESID 176 (K): CA 55.233 55.233 56.251 -1.018 RESID 176 (K): CB 33.382 33.382 33.436 -0.054 RESID 176 (K): H 8.903 8.903 8.521 0.382 RESID 177 (D): HA 4.684 4.684 4.707 -0.023 RESID 177 (D): CB 43.202 43.202 43.181 0.021 RESID 177 (D): H 7.858 7.858 7.512 0.346 RESID 178 (L): HA 3.985 3.985 4.264 -0.279 RESID 178 (L): CA 56.328 56.328 56.871 -0.543 RESID 178 (L): CB 42.563 42.563 42.370 0.193 RESID 178 (L): H 8.430 8.430 8.539 -0.109 RESID 179 (G): CA 45.711 45.711 44.784 0.927 RESID 179 (G): H 8.880 8.880 7.940 0.940 RESID 180 (N): HA 4.772 4.772 4.487 0.285 RESID 180 (N): CA 54.360 54.360 53.659 0.701 RESID 180 (N): CB 38.302 38.302 39.131 -0.829 RESID 181 (V): HA 4.706 4.706 4.562 0.144 RESID 181 (V): CB 31.764 31.764 32.399 -0.635 RESID 181 (V): H 8.776 8.776 8.014 0.762 RESID 182 (A): HA 4.138 4.138 4.107 0.031 RESID 182 (A): CA 56.081 56.081 54.447 1.635 RESID 182 (A): CB 18.661 18.661 18.589 0.072 RESID 182 (A): H 8.170 8.170 8.042 0.128 RESID 183 (D): HA 4.941 4.941 4.487 0.454 RESID 183 (D): CA 53.039 53.039 53.178 -0.139 RESID 183 (D): CB 42.226 42.226 40.688 1.538 RESID 183 (D): H 7.837 7.837 8.406 -0.569 RESID 184 (A): HA 4.356 4.356 4.744 -0.388 RESID 184 (A): CA 51.689 51.689 50.664 1.024 RESID 184 (A): CB 22.565 22.565 21.686 0.879 RESID 184 (A): H 6.954 6.954 6.812 0.142 RESID 185 (Y): HA 4.599 4.599 4.767 -0.168 RESID 185 (Y): CA 57.120 57.120 57.356 -0.236 RESID 185 (Y): CB 38.673 38.673 37.874 0.799 RESID 185 (Y): H 8.883 8.883 8.601 0.282 RESID 186 (V): HA 4.099 4.099 4.055 0.044 RESID 186 (V): CA 67.481 67.481 65.574 1.907 RESID 186 (V): CB 31.929 31.929 31.731 0.198 RESID 186 (V): H 8.659 8.659 8.584 0.075 RESID 187 (N): HA 4.780 4.780 4.568 0.212 RESID 187 (N): CA 55.924 55.924 56.058 -0.134 RESID 187 (N): CB 38.271 38.271 38.569 -0.298 RESID 187 (N): H 8.861 8.861 8.552 0.309 RESID 188 (E): HA 4.504 4.504 4.562 -0.058 RESID 188 (E): CA 58.248 58.248 56.323 1.925 RESID 188 (E): CB 31.277 31.277 30.307 0.970 RESID 188 (E): H 7.894 7.894 7.978 -0.084 RESID 189 (W): HA 4.717 4.717 4.552 0.165 RESID 189 (W): CB 31.079 31.079 29.329 1.750 RESID 189 (W): H 7.922 7.922 8.630 -0.708 RESID 190 (S): HA 4.002 4.002 4.162 -0.160 RESID 190 (S): CA 62.411 62.411 61.593 0.818 RESID 190 (S): CB 62.212 62.212 62.748 -0.536 RESID 190 (S): H 8.582 8.582 8.183 0.399 RESID 191 (T): HA 4.016 4.016 4.185 -0.169 RESID 191 (T): CA 66.619 66.619 66.001 0.618 RESID 191 (T): CB 68.763 68.763 68.657 0.106 RESID 191 (T): H 7.603 7.603 8.116 -0.513 RESID 192 (S): HA 4.230 4.230 4.408 -0.178 RESID 192 (S): CA 62.522 62.522 60.869 1.653 RESID 192 (S): CB 62.300 62.300 63.425 -1.125 RESID 192 (S): H 8.461 8.461 7.989 0.472 RESID 193 (I): HA 3.731 3.731 3.930 -0.199 RESID 193 (I): CA 64.669 64.669 63.531 1.138 RESID 193 (I): CB 36.122 36.122 36.788 -0.666 RESID 193 (I): H 8.164 8.164 8.464 -0.300 RESID 194 (E): HA 4.049 4.049 4.052 -0.003 RESID 194 (E): CA 60.830 60.830 59.430 1.400 RESID 194 (E): CB 29.302 29.302 28.959 0.343 RESID 194 (E): H 8.631 8.631 7.929 0.702 RESID 195 (N): HA 4.542 4.542 4.710 -0.168 RESID 195 (N): CA 55.906 55.906 55.102 0.804 RESID 195 (N): CB 37.672 37.672 38.808 -1.136 RESID 195 (N): H 8.655 8.655 7.684 0.972 RESID 196 (V): HA 3.591 3.591 4.043 -0.452 RESID 196 (V): CA 67.745 67.745 65.113 2.632 RESID 196 (V): CB 31.762 31.762 31.973 -0.211 RESID 196 (V): H 7.733 7.733 7.916 -0.183 RESID 197 (L): HA 4.000 4.000 4.740 -0.740 RESID 197 (L): CA 57.727 57.727 55.653 2.074 RESID 197 (L): CB 42.667 42.667 41.713 0.954 RESID 197 (L): H 8.166 8.166 7.296 0.870 RESID 198 (K): HA 3.946 3.946 4.342 -0.396 RESID 198 (K): CA 58.239 58.239 57.172 1.067 RESID 198 (K): CB 33.405 33.405 33.120 0.285 RESID 198 (K): H 8.015 8.015 7.448 0.567 RESID 199 (R): HA 3.613 3.613 4.377 -0.764 RESID 199 (R): CA 58.809 58.809 57.994 0.815 RESID 199 (R): CB 30.691 30.691 32.389 -1.698 RESID 199 (R): H 7.088 7.088 7.668 -0.580 RESID 200 (Y): HA 4.414 4.414 4.199 0.215 RESID 200 (Y): CA 55.158 55.158 56.589 -1.431 RESID 200 (Y): CB 36.936 36.936 37.246 -0.310 RESID 200 (Y): H 7.236 7.236 7.533 -0.297 RESID 201 (R): HA 4.256 4.256 4.045 0.211 RESID 201 (R): CA 57.356 57.356 57.888 -0.532 RESID 201 (R): CB 30.966 30.966 29.678 1.288 RESID 201 (R): H 7.847 7.847 7.991 -0.144 RESID 202 (N): HA 4.965 4.965 4.587 0.378 RESID 202 (N): CA 52.781 52.781 53.951 -1.170 RESID 202 (N): CB 38.880 38.880 37.998 0.882 RESID 202 (N): H 8.518 8.518 8.232 0.286 RESID 203 (I): HA 4.075 4.075 4.645 -0.570 RESID 203 (I): CA 63.082 63.082 60.644 2.438 RESID 203 (I): CB 41.373 41.373 40.827 0.546 RESID 203 (I): H 8.216 8.216 7.898 0.318 RESID 204 (N): HA 5.117 5.117 4.657 0.460 RESID 204 (N): CA 54.624 54.624 54.624 -0.000 RESID 204 (N): CB 40.022 40.022 40.081 -0.059 RESID 204 (N): H 9.379 9.379 9.007 0.372 RESID 205 (A): HA 4.989 4.989 4.737 0.252 RESID 205 (A): CA 51.751 51.751 52.043 -0.292 RESID 205 (A): CB 22.065 22.065 21.682 0.383 RESID 205 (A): H 7.410 7.410 7.502 -0.092 RESID 206 (V): HA 5.295 5.295 5.033 0.262 RESID 206 (V): CA 60.433 60.433 61.313 -0.880 RESID 206 (V): CB 34.781 34.781 34.604 0.177 RESID 206 (V): H 8.749 8.749 8.419 0.330 RESID 207 (V): HA 4.614 4.614 4.558 0.056 RESID 207 (V): CB 34.005 34.005 32.980 1.025 RESID 207 (V): H 8.957 8.957 9.133 -0.176 RESID 208 (P): HA 4.833 4.833 4.716 0.117 RESID 208 (P): CA 62.246 62.246 62.730 -0.484 RESID 208 (P): CB 32.790 32.790 32.541 0.249 RESID 209 (G): CA 47.562 47.562 45.679 1.883 RESID 209 (G): H 7.194 7.194 8.246 -1.052 RESID 210 (H): HA 4.567 4.567 4.665 -0.098 RESID 210 (H): CA 55.305 55.305 55.715 -0.410 RESID 210 (H): CB 31.061 31.061 32.872 -1.811 RESID 210 (H): H 7.725 7.725 7.464 0.261 RESID 211 (G): CA 44.100 44.100 45.177 -1.077 RESID 211 (G): H 9.240 9.240 8.436 0.804 RESID 212 (E): HA 4.255 4.255 4.570 -0.315 RESID 212 (E): CA 57.416 57.416 54.467 2.949 RESID 212 (E): CB 30.621 30.621 31.912 -1.291 RESID 212 (E): H 8.272 8.272 8.227 0.045 RESID 213 (V): HA 3.916 3.916 4.265 -0.349 RESID 213 (V): CA 64.124 64.124 63.993 0.131 RESID 213 (V): CB 32.553 32.553 32.165 0.388 RESID 213 (V): H 8.336 8.336 8.484 -0.148 RESID 214 (G): CA 46.137 46.137 45.781 0.356 RESID 214 (G): H 8.127 8.127 9.046 -0.919 RESID 215 (D): HA 4.916 4.916 4.847 0.069 RESID 215 (D): CA 52.956 52.956 53.534 -0.578 RESID 215 (D): CB 41.904 41.904 43.941 -2.038 RESID 215 (D): H 8.396 8.396 7.891 0.505 RESID 216 (K): HA 3.964 3.964 4.135 -0.171 RESID 216 (K): CA 60.209 60.209 59.128 1.081 RESID 216 (K): CB 32.629 32.629 31.968 0.661 RESID 216 (K): H 8.658 8.658 8.767 -0.109 RESID 217 (G): CA 47.400 47.400 46.601 0.799 RESID 217 (G): H 9.270 9.270 8.506 0.764 RESID 218 (L): HA 4.278 4.278 4.233 0.045 RESID 218 (L): CA 59.919 59.919 57.185 2.734 RESID 218 (L): CB 41.844 41.844 41.923 -0.079 RESID 218 (L): H 8.500 8.500 7.784 0.716 RESID 219 (L): HA 4.052 4.052 4.173 -0.121 RESID 219 (L): CA 60.061 60.061 57.491 2.570 RESID 219 (L): CB 40.768 40.768 41.079 -0.311 RESID 219 (L): H 8.055 8.055 7.870 0.185 RESID 220 (L): HA 4.098 4.098 4.063 0.035 RESID 220 (L): CA 58.225 58.225 57.642 0.583 RESID 220 (L): CB 40.447 40.447 40.970 -0.523 RESID 220 (L): H 6.978 6.978 7.550 -0.572 RESID 221 (H): HA 4.525 4.525 4.393 0.132 RESID 221 (H): CA 58.983 58.983 59.187 -0.203 RESID 221 (H): CB 30.038 30.038 29.388 0.650 RESID 221 (H): H 8.833 8.833 7.831 1.002 RESID 222 (T): HA 4.457 4.457 3.881 0.576 RESID 222 (T): CA 68.959 68.959 66.859 2.100 RESID 222 (T): CB 68.872 68.872 68.812 0.060 RESID 222 (T): H 7.693 7.693 7.651 0.042 RESID 223 (L): HA 3.916 3.916 3.986 -0.070 RESID 223 (L): CA 58.587 58.587 57.697 0.891 RESID 223 (L): CB 41.673 41.673 41.534 0.139 RESID 223 (L): H 7.479 7.479 7.456 0.023 RESID 224 (D): HA 4.359 4.359 4.531 -0.172 RESID 224 (D): CA 57.672 57.672 56.129 1.543 RESID 224 (D): CB 40.495 40.495 41.019 -0.524 RESID 224 (D): H 7.707 7.707 7.769 -0.062 RESID 225 (L): HA 3.991 3.991 4.399 -0.408 RESID 225 (L): CA 56.484 56.484 55.322 1.162 RESID 225 (L): CB 42.498 42.498 43.087 -0.589 RESID 225 (L): H 7.405 7.405 7.447 -0.042 RESID 226 (L): HA 4.055 4.055 4.391 -0.336 RESID 226 (L): CA 55.487 55.487 55.175 0.312 RESID 226 (L): CB 43.958 43.958 41.825 2.133 RESID 226 (L): H 7.078 7.078 7.991 -0.913 N HA C CA CB H RESID 4 (V): ----- -0.220 ----- 1.064 -0.118 -0.120 RESID 5 (E): ----- -0.265 ----- 0.427 1.705 -0.082 RESID 6 (K): ----- -0.241 ----- 0.969 -0.410 0.179 RESID 7 (T): ----- -0.213 ----- 1.358 0.238 0.010 RESID 8 (V): ----- 0.691 ----- -1.465 2.586 0.337 RESID 9 (I): ----- 0.162 ----- -0.431 1.548 0.801 RESID 10 (K): ----- 0.311 ----- -0.091 3.472 0.184 RESID 11 (N): ----- 0.259 ----- -1.082 -0.894 0.215 RESID 12 (E): ----- 0.090 ----- 1.601 0.482 0.204 RESID 13 (T): ----- 0.220 ----- -1.408 0.457 -0.585 RESID 14 (G): ----- ----- ----- 1.047 ----- -0.576 RESID 15 (T): ----- -0.065 ----- -3.363 0.663 0.261 RESID 16 (I): ----- 0.332 ----- 0.956 2.945 -0.458 RESID 17 (S): ----- 0.123 ----- 0.137 1.316 0.693 RESID 18 (I): ----- 0.903 ----- -0.450 1.183 0.896 RESID 19 (S): ----- 0.888 ----- -0.443 1.789 1.029 RESID 20 (Q): ----- -0.217 ----- 3.229 2.010 -0.159 RESID 21 (L): ----- 0.597 ----- -0.077 0.756 0.084 RESID 22 (N): ----- -0.136 ----- -0.186 0.097 0.897 RESID 23 (K): ----- -0.566 ----- 3.796 -1.283 ----- RESID 24 (N): ----- 0.245 ----- 1.208 -0.562 0.427 RESID 25 (V): ----- -0.343 ----- 1.636 -0.910 0.081 RESID 26 (W): ----- -0.114 ----- 0.076 -1.887 0.136 RESID 27 (V): ----- 0.221 ----- 1.318 1.713 1.214 RESID 28 (H): ----- 0.854 ----- -1.013 3.612 -0.138 RESID 29 (T): ----- 1.352 ----- -0.219 3.154 0.593 RESID 30 (E): ----- 1.348 ----- -0.820 2.768 0.553 RESID 31 (L): ----- 0.051 ----- ----- 0.550 0.607 RESID 32 (G): ----- ----- ----- -0.963 ----- -0.275 RESID 33 (S): ----- 0.221 ----- -0.283 -0.471 0.042 RESID 34 (F): ----- 0.177 ----- ----- 2.734 0.311 RESID 35 (N): ----- -0.155 ----- 0.686 -0.288 ----- RESID 36 (G): ----- ----- ----- 0.352 ----- -0.095 RESID 37 (E): ----- 0.000 ----- -0.036 0.513 -0.514 RESID 38 (A): ----- 0.245 ----- 0.524 -1.110 -0.173 RESID 39 (V): ----- 0.302 ----- 0.478 2.604 0.420 RESID 40 (P): ----- 0.706 ----- -0.053 1.209 ----- RESID 41 (S): ----- -0.296 ----- ----- 0.017 -0.351 RESID 42 (N): ----- 1.751 ----- -1.145 3.654 0.253 RESID 43 (G): ----- ----- ----- -0.480 ----- 0.690 RESID 44 (L): ----- 0.659 ----- -2.165 3.541 1.059 RESID 45 (V): ----- -0.292 ----- 1.381 1.836 0.907 RESID 46 (L): ----- 0.464 ----- -0.624 0.154 0.651 RESID 47 (N): ----- -0.169 ----- ----- -0.215 0.353 RESID 48 (T): ----- 0.544 ----- -0.323 0.498 -0.362 RESID 49 (S): ----- -0.332 ----- 1.528 -0.621 ----- RESID 50 (K): ----- 0.224 ----- ----- 0.159 0.354 RESID 51 (G): ----- ----- ----- 0.175 ----- -0.251 RESID 52 (L): ----- 0.537 ----- -1.323 0.950 0.856 RESID 53 (V): ----- -0.076 ----- 0.210 -0.037 0.911 RESID 54 (L): ----- 0.560 ----- -0.876 -0.920 0.694 RESID 55 (V): ----- 0.396 ----- 0.708 0.724 0.593 RESID 56 (D): ----- 0.429 ----- ----- 1.914 0.656 RESID 57 (S): ----- 0.036 ----- -3.474 1.570 -0.125 RESID 58 (S): ----- -0.033 ----- 0.802 -0.289 -0.442 RESID 59 (W): ----- -0.467 ----- -0.740 1.630 -1.152 RESID 60 (D): ----- -0.425 ----- -0.202 -1.492 -0.655 RESID 61 (D): ----- 0.283 ----- 1.114 1.718 -0.195 RESID 62 (K): ----- -0.051 ----- 1.593 0.381 -0.341 RESID 63 (L): ----- -0.115 ----- 0.869 1.869 1.493 RESID 64 (T): ----- 0.410 ----- 1.343 0.098 -0.598 RESID 65 (K): ----- -0.156 ----- 0.848 0.320 0.486 RESID 66 (E): ----- -0.081 ----- ----- 0.246 -0.498 RESID 67 (L): ----- -0.283 ----- 2.181 -1.112 0.961 RESID 68 (I): ----- -0.845 ----- 2.212 -0.705 0.345 RESID 69 (E): ----- -0.212 ----- 1.986 0.439 -0.072 RESID 70 (M): ----- -0.715 ----- 2.484 -0.593 0.800 RESID 71 (V): ----- -0.314 ----- 0.377 0.592 0.856 RESID 72 (E): ----- 0.060 ----- 1.791 0.170 0.949 RESID 74 (K): ----- -0.170 ----- 0.201 -0.796 -0.138 RESID 75 (F): ----- 0.053 ----- -0.055 -0.159 0.217 RESID 76 (Q): ----- 0.053 ----- -0.459 -0.249 -0.650 RESID 77 (K): ----- -0.061 ----- 0.478 2.890 -0.092 RESID 78 (R): ----- -0.083 ----- -0.764 0.820 -0.431 RESID 79 (V): ----- 0.569 ----- -0.503 0.739 1.484 RESID 80 (T): ----- -0.092 ----- 1.597 -0.852 0.644 RESID 81 (D): ----- 0.290 ----- -0.583 2.335 -0.336 RESID 82 (V): ----- 1.185 ----- -1.547 0.453 0.394 RESID 83 (I): ----- -0.080 ----- -0.213 1.661 0.901 RESID 84 (I): ----- 0.526 ----- -0.144 0.691 -0.184 RESID 85 (T): ----- 0.287 ----- 0.758 0.386 2.854 RESID 86 (H): ----- -0.145 ----- ----- -3.161 ----- RESID 87 (A): ----- 0.016 ----- 0.286 0.092 0.247 RESID 88 (H): ----- 0.738 ----- -2.626 2.429 -1.615 RESID 89 (A): ----- -0.350 ----- 1.227 0.757 ----- RESID 90 (D): ----- -1.146 ----- 1.620 -5.045 -0.064 RESID 91 (R): ----- -0.460 ----- -1.615 0.698 -1.210 RESID 92 (I): ----- -0.489 ----- 0.818 6.569 0.008 RESID 93 (G): ----- ----- ----- -0.001 ----- 0.614 RESID 94 (G): ----- ----- ----- 0.730 ----- -0.765 RESID 95 (I): ----- 0.235 ----- -0.028 0.089 0.037 RESID 96 (K): ----- -0.075 ----- 2.279 -0.332 0.748 RESID 97 (T): ----- -0.415 ----- 2.593 -0.991 -0.251 RESID 98 (L): ----- -0.377 ----- 1.219 -1.902 0.379 RESID 99 (K): ----- -0.316 ----- ----- ----- -0.066 RESID 100 (E): ----- -0.271 ----- 2.037 -0.533 0.826 RESID 101 (R): ----- -0.010 ----- -1.248 0.392 -0.213 RESID 102 (G): ----- ----- ----- 1.835 ----- -0.063 RESID 103 (I): ----- -0.574 ----- 1.451 0.162 -0.199 RESID 104 (K): ----- -0.235 ----- 1.635 0.513 -0.895 RESID 105 (A): ----- 0.029 ----- -0.955 -1.005 -0.130 RESID 106 (H): ----- 0.596 ----- -0.816 -0.342 0.723 RESID 107 (S): ----- 0.181 ----- 1.920 0.448 0.074 RESID 108 (T): ----- 0.297 ----- 1.431 1.325 2.098 RESID 109 (A): ----- 0.001 ----- 1.507 -0.421 0.760 RESID 110 (L): ----- 0.027 ----- 0.677 -0.959 0.303 RESID 111 (T): ----- 0.135 ----- -0.122 -0.704 0.166 RESID 112 (A): ----- -0.516 ----- 3.667 -1.081 0.046 RESID 113 (E): ----- -0.384 ----- 1.543 -1.157 -0.121 RESID 114 (L): ----- -0.442 ----- 2.022 1.076 0.451 RESID 115 (A): ----- -0.016 ----- 0.815 0.535 1.066 RESID 116 (K): ----- 0.048 ----- 0.667 0.542 -0.532 RESID 117 (K): ----- 0.027 ----- 0.823 0.658 0.239 RESID 118 (N): ----- 0.189 ----- 0.093 0.089 0.205 RESID 119 (G): ----- ----- ----- 1.440 ----- 0.273 RESID 120 (Y): ----- 0.098 ----- 0.392 1.429 0.250 RESID 121 (E): ----- -0.097 ----- 1.474 0.049 -0.893 RESID 122 (E): ----- -0.256 ----- 1.714 2.390 -0.312 RESID 123 (P): ----- 0.341 ----- ----- -1.759 ----- RESID 124 (L): ----- 0.073 ----- 1.511 2.166 0.449 RESID 125 (G): ----- ----- ----- 1.267 ----- -0.897 RESID 126 (D): ----- -0.268 ----- 0.912 -0.250 1.711 RESID 127 (L): ----- -0.323 ----- 1.036 -2.846 0.845 RESID 128 (Q): ----- 0.022 ----- -0.908 -0.147 -0.523 RESID 129 (T): ----- 0.270 ----- 2.583 -0.946 0.164 RESID 130 (V): ----- 0.413 ----- 0.345 1.399 -0.389 RESID 131 (T): ----- 0.038 ----- ----- 1.054 0.785 RESID 132 (N): ----- 0.506 ----- 1.123 0.597 0.401 RESID 133 (L): ----- -0.035 ----- 0.290 1.255 0.501 RESID 134 (K): ----- 0.276 ----- 0.228 0.804 0.037 RESID 135 (F): ----- 0.018 ----- -0.442 1.926 -0.031 RESID 136 (G): ----- ----- ----- 2.888 ----- 0.653 RESID 137 (N): ----- 0.313 ----- ----- 0.125 ----- RESID 138 (M): ----- 0.379 ----- 0.999 0.442 0.466 RESID 139 (K): ----- -0.125 ----- ----- 1.843 -0.609 RESID 140 (V): ----- 0.194 ----- ----- 1.555 0.173 RESID 141 (E): ----- 0.374 ----- 0.353 0.992 0.490 RESID 142 (T): ----- 0.835 ----- -0.588 -1.034 1.204 RESID 143 (F): ----- 1.153 ----- -3.035 0.845 0.343 RESID 144 (Y): ----- 0.527 ----- 0.661 0.204 0.615 RESID 145 (P): ----- -0.117 ----- -0.106 0.643 ----- RESID 146 (G): ----- ----- ----- -0.155 ----- ----- RESID 147 (K): ----- -0.348 ----- -0.073 1.061 -0.272 RESID 148 (G): ----- ----- ----- 1.246 ----- -0.305 RESID 149 (H): ----- -0.496 ----- 1.491 -2.975 -0.890 RESID 150 (T): ----- -0.046 ----- ----- 1.438 0.198 RESID 151 (E): ----- -0.892 ----- 0.080 0.478 0.854 RESID 152 (D): ----- -0.169 ----- 1.525 0.226 2.008 RESID 153 (N): ----- -0.132 ----- ----- 0.733 -1.526 RESID 154 (I): ----- 0.496 ----- 1.103 -0.218 0.579 RESID 155 (V): ----- 0.368 ----- -0.882 0.306 0.689 RESID 156 (V): ----- 0.986 ----- -2.230 3.357 -0.289 RESID 157 (W): ----- 0.137 ----- -0.605 0.584 0.875 RESID 158 (L): ----- 0.516 ----- -0.710 -2.034 -0.386 RESID 159 (P): ----- -0.504 ----- 0.573 1.007 ----- RESID 160 (Q): ----- 0.026 ----- 0.347 -0.235 0.663 RESID 161 (Y): ----- 0.133 ----- ----- 3.369 -0.370 RESID 162 (N): ----- -0.387 ----- 0.609 -1.007 -0.519 RESID 163 (I): ----- -0.019 ----- -0.731 2.067 -0.965 RESID 164 (L): ----- -0.251 ----- -0.462 -0.844 -0.420 RESID 165 (V): ----- -0.390 ----- 2.159 -0.433 1.469 RESID 166 (G): ----- ----- ----- -0.282 ----- -0.065 RESID 167 (G): ----- ----- ----- 0.710 ----- -0.147 RESID 168 (C): ----- 0.344 ----- 0.399 1.997 -0.242 RESID 169 (L): ----- -0.323 ----- -0.774 1.683 -1.257 RESID 170 (V): ----- -0.207 ----- 0.230 1.908 -0.094 RESID 171 (K): ----- ----- ----- ----- ----- 0.147 RESID 172 (S): ----- -0.161 ----- 1.349 -0.555 -0.044 RESID 173 (T): ----- -1.126 ----- -0.236 -0.431 -0.669 RESID 174 (S): ----- -0.252 ----- 1.533 0.672 0.237 RESID 175 (A): ----- -0.179 ----- 2.143 -1.525 0.063 RESID 176 (K): ----- 0.132 ----- -1.018 -0.054 0.382 RESID 177 (D): ----- -0.023 ----- ----- 0.021 0.346 RESID 178 (L): ----- -0.279 ----- -0.543 0.193 -0.109 RESID 179 (G): ----- ----- ----- 0.927 ----- 0.940 RESID 180 (N): ----- 0.285 ----- 0.701 -0.829 ----- RESID 181 (V): ----- 0.144 ----- ----- -0.635 0.762 RESID 182 (A): ----- 0.031 ----- 1.635 0.072 0.128 RESID 183 (D): ----- 0.454 ----- -0.139 1.538 -0.569 RESID 184 (A): ----- -0.388 ----- 1.024 0.879 0.142 RESID 185 (Y): ----- -0.168 ----- -0.236 0.799 0.282 RESID 186 (V): ----- 0.044 ----- 1.907 0.198 0.075 RESID 187 (N): ----- 0.212 ----- -0.134 -0.298 0.309 RESID 188 (E): ----- -0.058 ----- 1.925 0.970 -0.084 RESID 189 (W): ----- 0.165 ----- ----- 1.750 -0.708 RESID 190 (S): ----- -0.160 ----- 0.818 -0.536 0.399 RESID 191 (T): ----- -0.169 ----- 0.618 0.106 -0.513 RESID 192 (S): ----- -0.178 ----- 1.653 -1.125 0.472 RESID 193 (I): ----- -0.199 ----- 1.138 -0.666 -0.300 RESID 194 (E): ----- -0.003 ----- 1.400 0.343 0.702 RESID 195 (N): ----- -0.168 ----- 0.804 -1.136 0.972 RESID 196 (V): ----- -0.452 ----- 2.632 -0.211 -0.183 RESID 197 (L): ----- -0.740 ----- 2.074 0.954 0.870 RESID 198 (K): ----- -0.396 ----- 1.067 0.285 0.567 RESID 199 (R): ----- -0.764 ----- 0.815 -1.698 -0.580 RESID 200 (Y): ----- 0.215 ----- -1.431 -0.310 -0.297 RESID 201 (R): ----- 0.211 ----- -0.532 1.288 -0.144 RESID 202 (N): ----- 0.378 ----- -1.170 0.882 0.286 RESID 203 (I): ----- -0.570 ----- 2.438 0.546 0.318 RESID 204 (N): ----- 0.460 ----- -0.000 -0.059 0.372 RESID 205 (A): ----- 0.252 ----- -0.292 0.383 -0.092 RESID 206 (V): ----- 0.262 ----- -0.880 0.177 0.330 RESID 207 (V): ----- 0.056 ----- ----- 1.025 -0.176 RESID 208 (P): ----- 0.117 ----- -0.484 0.249 ----- RESID 209 (G): ----- ----- ----- 1.883 ----- -1.052 RESID 210 (H): ----- -0.098 ----- -0.410 -1.811 0.261 RESID 211 (G): ----- ----- ----- -1.077 ----- 0.804 RESID 212 (E): ----- -0.315 ----- 2.949 -1.291 0.045 RESID 213 (V): ----- -0.349 ----- 0.131 0.388 -0.148 RESID 214 (G): ----- ----- ----- 0.356 ----- -0.919 RESID 215 (D): ----- 0.069 ----- -0.578 -2.038 0.505 RESID 216 (K): ----- -0.171 ----- 1.081 0.661 -0.109 RESID 217 (G): ----- ----- ----- 0.799 ----- 0.764 RESID 218 (L): ----- 0.045 ----- 2.734 -0.079 0.716 RESID 219 (L): ----- -0.121 ----- 2.570 -0.311 0.185 RESID 220 (L): ----- 0.035 ----- 0.583 -0.523 -0.572 RESID 221 (H): ----- 0.132 ----- -0.203 0.650 1.002 RESID 222 (T): ----- 0.576 ----- 2.100 0.060 0.042 RESID 223 (L): ----- -0.070 ----- 0.891 0.139 0.023 RESID 224 (D): ----- -0.172 ----- 1.543 -0.524 -0.062 RESID 225 (L): ----- -0.408 ----- 1.162 -0.589 -0.042 RESID 226 (L): ----- -0.336 ----- 0.312 2.133 -0.913 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 242 Average Difference: -0.046 +/- 0.453 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: 1.333 ppm Count: 201 Average Difference: -0.498 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 201 Average Difference: -0.401 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 209 Average Difference: -0.162 +/- 0.639 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.491 -0.113 RESID 3 (K): CA 56.704 56.704 55.625 1.079 RESID 3 (K): CB 33.587 33.587 33.566 0.021 RESID 4 (V): HA 4.166 4.166 4.023 0.143 RESID 4 (V): CA 62.414 62.414 63.259 -0.845 RESID 4 (V): CB 33.042 33.042 32.350 0.692 RESID 4 (V): H 8.207 8.207 8.445 -0.238 RESID 5 (E): HA 4.383 4.383 4.682 -0.299 RESID 5 (E): CA 56.474 56.474 55.361 1.113 RESID 5 (E): CB 30.900 30.900 32.038 -1.138 RESID 5 (E): H 8.496 8.496 8.421 0.075 RESID 6 (K): HA 4.445 4.445 4.327 0.118 RESID 6 (K): CA 56.320 56.320 56.613 -0.293 RESID 6 (K): CB 33.430 33.430 32.856 0.574 RESID 6 (K): H 8.362 8.362 8.435 -0.073 RESID 7 (T): HA 4.306 4.306 4.322 -0.016 RESID 7 (T): CA 63.537 63.537 63.258 0.279 RESID 7 (T): CB 69.805 69.805 68.708 1.097 RESID 7 (T): H 8.335 8.335 8.234 0.101 RESID 8 (V): HA 5.140 5.140 4.282 0.858 RESID 8 (V): CA 61.566 61.566 63.706 -2.140 RESID 8 (V): CB 35.132 35.132 32.482 2.650 RESID 8 (V): H 8.098 8.098 7.712 0.386 RESID 9 (I): HA 4.495 4.495 4.324 0.171 RESID 9 (I): CA 60.651 60.651 60.735 -0.084 RESID 9 (I): CB 40.509 40.509 37.860 2.649 RESID 9 (I): H 9.300 9.300 9.218 0.082 RESID 10 (K): HA 5.588 5.588 5.206 0.382 RESID 10 (K): CA 54.756 54.756 54.713 0.043 RESID 10 (K): CB 37.276 37.276 34.171 3.105 RESID 10 (K): H 8.561 8.561 8.383 0.178 RESID 11 (N): HA 4.809 4.809 4.608 0.201 RESID 11 (N): CA 51.953 51.953 52.786 -0.833 RESID 11 (N): CB 37.993 37.993 38.901 -0.908 RESID 11 (N): H 8.456 8.456 8.258 0.198 RESID 12 (E): HA 4.081 4.081 3.968 0.113 RESID 12 (E): CA 60.495 60.495 58.989 1.506 RESID 12 (E): CB 29.771 29.771 29.026 0.745 RESID 12 (E): H 8.941 8.941 8.855 0.086 RESID 13 (T): HA 4.334 4.334 4.145 0.189 RESID 13 (T): CA 61.759 61.759 63.174 -1.415 RESID 13 (T): CB 69.748 69.748 68.913 0.835 RESID 13 (T): H 7.430 7.430 7.864 -0.434 RESID 14 (G): CA 46.433 46.433 45.583 0.850 RESID 14 (G): H 7.677 7.677 8.212 -0.535 RESID 15 (T): HA 4.211 4.211 4.347 -0.136 RESID 15 (T): CA 63.409 63.409 65.060 -1.651 RESID 15 (T): CB 70.287 70.287 69.714 0.573 RESID 15 (T): H 8.167 8.167 7.934 0.233 RESID 16 (I): HA 5.053 5.053 4.649 0.404 RESID 16 (I): CA 61.456 61.456 60.585 0.871 RESID 16 (I): CB 41.838 41.838 38.346 3.492 RESID 16 (I): H 7.895 7.895 8.302 -0.407 RESID 17 (S): HA 5.598 5.598 5.610 -0.012 RESID 17 (S): CA 56.590 56.590 56.229 0.361 RESID 17 (S): CB 66.972 66.972 65.632 1.340 RESID 17 (S): H 9.156 9.156 8.340 0.816 RESID 18 (I): HA 5.890 5.890 5.012 0.878 RESID 18 (I): CA 59.634 59.634 60.175 -0.541 RESID 18 (I): CB 41.010 41.010 40.056 0.954 RESID 18 (I): H 9.435 9.435 8.986 0.450 RESID 19 (S): HA 5.660 5.660 4.735 0.925 RESID 19 (S): CA 56.536 56.536 56.204 0.332 RESID 19 (S): CB 65.969 65.969 64.282 1.687 RESID 19 (S): H 9.409 9.409 8.316 1.093 RESID 20 (Q): HA 2.935 2.935 3.124 -0.189 RESID 20 (Q): CA 58.551 58.551 55.541 3.010 RESID 20 (Q): CB 29.128 29.128 27.287 1.841 RESID 20 (Q): H 8.327 8.327 8.536 -0.209 RESID 21 (L): HA 4.499 4.499 3.907 0.592 RESID 21 (L): CA 56.534 56.534 56.962 -0.428 RESID 21 (L): CB 42.997 42.997 42.228 0.769 RESID 21 (L): H 8.612 8.612 8.389 0.223 RESID 22 (N): HA 4.477 4.477 4.609 -0.132 RESID 22 (N): CA 52.628 52.628 52.813 -0.185 RESID 22 (N): CB 39.604 39.604 39.547 0.057 RESID 22 (N): H 8.268 8.268 7.375 0.893 RESID 23 (K): HA 3.970 3.970 4.650 -0.680 RESID 23 (K): CA 60.344 60.344 56.633 3.712 RESID 23 (K): CB 32.608 32.608 33.827 -1.219 RESID 24 (N): HA 5.211 5.211 4.985 0.226 RESID 24 (N): CA 54.380 54.380 53.081 1.299 RESID 24 (N): CB 40.912 40.912 40.987 -0.075 RESID 24 (N): H 8.328 8.328 7.876 0.452 RESID 25 (V): HA 4.871 4.871 5.278 -0.407 RESID 25 (V): CA 62.870 62.870 61.497 1.373 RESID 25 (V): CB 34.073 34.073 34.679 -0.606 RESID 25 (V): H 7.644 7.644 7.626 0.018 RESID 26 (W): HA 5.368 5.368 5.418 -0.050 RESID 26 (W): CA 55.723 55.723 55.578 0.145 RESID 26 (W): CB 31.218 31.218 33.024 -1.806 RESID 26 (W): H 9.500 9.500 9.407 0.093 RESID 27 (V): HA 4.840 4.840 4.617 0.223 RESID 27 (V): CA 61.989 61.989 60.752 1.237 RESID 27 (V): CB 34.414 34.414 32.719 1.695 RESID 27 (V): H 9.973 9.973 8.774 1.200 RESID 28 (H): HA 5.788 5.788 4.906 0.882 RESID 28 (H): CA 53.915 53.915 54.985 -1.070 RESID 28 (H): CB 33.116 33.116 29.617 3.499 RESID 28 (H): H 8.488 8.488 8.629 -0.141 RESID 29 (T): HA 6.038 6.038 4.726 1.312 RESID 29 (T): CA 61.685 61.685 62.010 -0.325 RESID 29 (T): CB 73.018 73.018 69.866 3.152 RESID 29 (T): H 9.423 9.423 8.796 0.627 RESID 30 (E): HA 6.036 6.036 4.660 1.376 RESID 30 (E): CA 54.886 54.886 56.020 -1.134 RESID 30 (E): CB 34.190 34.190 30.623 3.567 RESID 30 (E): H 9.119 9.119 8.652 0.467 RESID 31 (L): HA 4.692 4.692 4.536 0.156 RESID 31 (L): CB 43.142 43.142 42.440 0.702 RESID 31 (L): H 8.889 8.889 8.085 0.804 RESID 32 (G): CA 43.240 43.240 44.596 -1.356 RESID 32 (G): H 8.195 8.195 8.214 -0.019 RESID 33 (S): HA 4.806 4.806 4.613 0.193 RESID 33 (S): CA 57.066 57.066 57.950 -0.884 RESID 33 (S): CB 64.237 64.237 64.403 -0.167 RESID 33 (S): H 7.508 7.508 7.507 0.001 RESID 34 (F): HA 4.717 4.717 4.550 0.167 RESID 34 (F): CB 41.266 41.266 39.022 2.244 RESID 34 (F): H 8.610 8.610 8.843 -0.233 RESID 35 (N): HA 4.315 4.315 4.433 -0.118 RESID 35 (N): CA 54.093 54.093 53.325 0.768 RESID 35 (N): CB 37.913 37.913 38.064 -0.151 RESID 36 (G): CA 45.698 45.698 45.236 0.463 RESID 36 (G): H 8.419 8.419 8.455 -0.036 RESID 37 (E): HA 4.569 4.569 4.565 0.004 RESID 37 (E): CA 54.899 54.899 54.957 -0.058 RESID 37 (E): CB 32.441 32.441 32.370 0.071 RESID 37 (E): H 7.712 7.712 8.204 -0.492 RESID 38 (A): HA 4.840 4.840 4.534 0.306 RESID 38 (A): CA 51.615 51.615 51.220 0.395 RESID 38 (A): CB 19.302 19.302 19.649 -0.347 RESID 38 (A): H 8.450 8.450 8.684 -0.234 RESID 39 (V): HA 4.773 4.773 4.543 0.230 RESID 39 (V): CA 59.242 59.242 58.297 0.945 RESID 39 (V): CB 35.111 35.111 32.416 2.695 RESID 39 (V): H 8.557 8.557 8.104 0.453 RESID 40 (P): HA 5.589 5.589 4.908 0.681 RESID 40 (P): CA 62.680 62.680 62.572 0.108 RESID 40 (P): CB 32.615 32.615 31.359 1.256 RESID 41 (S): HA 4.712 4.712 4.927 -0.215 RESID 41 (S): CB 64.367 64.367 64.146 0.221 RESID 41 (S): H 8.732 8.732 9.025 -0.293 RESID 42 (N): HA 6.349 6.349 4.595 1.754 RESID 42 (N): CA 51.326 51.326 52.580 -1.254 RESID 42 (N): CB 42.706 42.706 39.175 3.531 RESID 42 (N): H 8.725 8.725 8.006 0.719 RESID 43 (G): CA 44.288 44.288 44.751 -0.463 RESID 43 (G): H 8.642 8.642 7.950 0.692 RESID 44 (L): HA 5.740 5.740 5.080 0.660 RESID 44 (L): CA 53.296 53.296 55.313 -2.017 RESID 44 (L): CB 49.798 49.798 46.145 3.653 RESID 44 (L): H 9.024 9.024 7.997 1.027 RESID 45 (V): HA 4.545 4.545 4.837 -0.292 RESID 45 (V): CA 62.444 62.444 61.087 1.357 RESID 45 (V): CB 34.499 34.499 32.295 2.204 RESID 45 (V): H 10.013 10.013 9.111 0.902 RESID 46 (L): HA 5.130 5.130 4.640 0.490 RESID 46 (L): CA 53.133 53.133 53.785 -0.652 RESID 46 (L): CB 42.455 42.455 42.178 0.277 RESID 46 (L): H 9.523 9.523 8.885 0.638 RESID 47 (N): HA 4.682 4.682 4.811 -0.129 RESID 47 (N): CB 38.256 38.256 38.564 -0.308 RESID 47 (N): H 8.831 8.831 8.461 0.370 RESID 48 (T): HA 5.189 5.189 4.735 0.454 RESID 48 (T): CA 60.329 60.329 60.464 -0.135 RESID 48 (T): CB 72.150 72.150 72.083 0.067 RESID 48 (T): H 7.352 7.352 7.712 -0.360 RESID 49 (S): HA 4.292 4.292 4.610 -0.318 RESID 49 (S): CA 60.533 60.533 60.013 0.520 RESID 49 (S): CB 63.182 63.182 63.613 -0.431 RESID 50 (K): HA 4.700 4.700 4.399 0.301 RESID 50 (K): CB 33.619 33.619 33.236 0.383 RESID 50 (K): H 8.127 8.127 7.749 0.378 RESID 51 (G): CA 44.806 44.806 45.009 -0.203 RESID 51 (G): H 7.289 7.289 7.621 -0.332 RESID 52 (L): HA 5.190 5.190 4.601 0.589 RESID 52 (L): CA 53.896 53.896 55.347 -1.451 RESID 52 (L): CB 44.343 44.343 43.614 0.729 RESID 52 (L): H 8.998 8.998 8.084 0.914 RESID 53 (V): HA 4.860 4.860 4.885 -0.025 RESID 53 (V): CA 60.094 60.094 61.009 -0.915 RESID 53 (V): CB 34.861 34.861 35.189 -0.328 RESID 53 (V): H 8.591 8.591 7.661 0.930 RESID 54 (L): HA 5.647 5.647 5.084 0.563 RESID 54 (L): CA 52.868 52.868 53.752 -0.884 RESID 54 (L): CB 44.037 44.037 45.142 -1.105 RESID 54 (L): H 8.559 8.559 7.820 0.739 RESID 55 (V): HA 4.390 4.390 4.062 0.328 RESID 55 (V): CA 64.281 64.281 63.217 1.064 RESID 55 (V): CB 31.585 31.585 31.162 0.423 RESID 55 (V): H 9.341 9.341 8.677 0.664 RESID 56 (D): HA 4.675 4.675 4.155 0.520 RESID 56 (D): CB 41.731 41.731 40.925 0.806 RESID 56 (D): H 9.284 9.284 8.480 0.804 RESID 57 (S): HA 4.371 4.371 4.348 0.023 RESID 57 (S): CA 55.374 55.374 58.882 -3.508 RESID 57 (S): CB 66.187 66.187 64.278 1.909 RESID 57 (S): H 8.251 8.251 8.175 0.076 RESID 58 (S): HA 4.428 4.428 4.587 -0.159 RESID 58 (S): CA 57.504 57.504 56.643 0.861 RESID 58 (S): CB 64.244 64.244 64.459 -0.215 RESID 58 (S): H 7.545 7.545 7.935 -0.390 RESID 59 (W): HA 4.227 4.227 4.664 -0.437 RESID 59 (W): CA 58.791 58.791 59.828 -1.038 RESID 59 (W): CB 31.680 31.680 30.122 1.558 RESID 59 (W): H 7.561 7.561 8.747 -1.186 RESID 60 (D): HA 4.608 4.608 5.215 -0.607 RESID 60 (D): CA 52.786 52.786 53.370 -0.584 RESID 60 (D): CB 42.867 42.867 44.733 -1.866 RESID 60 (D): H 7.319 7.319 7.872 -0.553 RESID 61 (D): HA 4.582 4.582 4.254 0.328 RESID 61 (D): CA 59.300 59.300 57.776 1.524 RESID 61 (D): CB 42.475 42.475 40.449 2.026 RESID 61 (D): H 8.803 8.803 8.911 -0.108 RESID 62 (K): HA 4.081 4.081 4.161 -0.080 RESID 62 (K): CA 60.465 60.465 58.636 1.829 RESID 62 (K): CB 32.361 32.361 31.651 0.710 RESID 62 (K): H 8.179 8.179 8.446 -0.267 RESID 63 (L): HA 4.210 4.210 4.269 -0.059 RESID 63 (L): CA 58.014 58.014 57.260 0.754 RESID 63 (L): CB 44.077 44.077 42.081 1.996 RESID 63 (L): H 9.535 9.535 7.964 1.571 RESID 64 (T): HA 4.248 4.248 3.870 0.378 RESID 64 (T): CA 67.957 67.957 66.568 1.389 RESID 64 (T): CB 68.699 68.699 68.161 0.538 RESID 64 (T): H 7.692 7.692 8.525 -0.833 RESID 65 (K): HA 3.676 3.676 3.931 -0.255 RESID 65 (K): CA 61.286 61.286 59.885 1.401 RESID 65 (K): CB 32.666 32.666 32.381 0.285 RESID 65 (K): H 8.615 8.615 8.084 0.531 RESID 66 (E): HA 4.041 4.041 4.139 -0.098 RESID 66 (E): CB 29.628 29.628 29.387 0.241 RESID 66 (E): H 7.586 7.586 7.860 -0.274 RESID 67 (L): HA 4.026 4.026 4.338 -0.312 RESID 67 (L): CA 58.784 58.784 56.566 2.218 RESID 67 (L): CB 41.948 41.948 43.030 -1.082 RESID 67 (L): H 8.454 8.454 7.455 0.999 RESID 68 (I): HA 3.426 3.426 4.214 -0.788 RESID 68 (I): CA 65.687 65.687 63.548 2.139 RESID 68 (I): CB 37.808 37.808 38.473 -0.665 RESID 68 (I): H 8.314 8.314 7.965 0.349 RESID 69 (E): HA 4.041 4.041 4.276 -0.235 RESID 69 (E): CA 60.105 60.105 57.752 2.353 RESID 69 (E): CB 29.366 29.366 29.190 0.176 RESID 69 (E): H 8.324 8.324 8.263 0.061 RESID 70 (M): HA 4.040 4.040 4.793 -0.753 RESID 70 (M): CA 60.006 60.006 57.200 2.805 RESID 70 (M): CB 34.116 34.116 35.284 -1.168 RESID 70 (M): H 8.369 8.369 7.681 0.688 RESID 71 (V): HA 3.993 3.993 4.210 -0.217 RESID 71 (V): CA 65.626 65.626 66.267 -0.641 RESID 71 (V): CB 31.191 31.191 31.425 -0.234 RESID 71 (V): H 8.440 8.440 7.538 0.902 RESID 72 (E): HA 4.503 4.503 4.431 0.072 RESID 72 (E): CA 60.433 60.433 58.230 2.203 RESID 72 (E): CB 29.017 29.017 29.057 -0.040 RESID 72 (E): H 8.811 8.811 8.013 0.798 RESID 74 (K): HA 3.922 3.922 4.078 -0.156 RESID 74 (K): CA 58.588 58.588 58.480 0.108 RESID 74 (K): CB 31.709 31.709 32.501 -0.792 RESID 74 (K): H 7.687 7.687 7.831 -0.144 RESID 75 (F): HA 4.440 4.440 4.397 0.043 RESID 75 (F): CA 58.772 58.772 58.795 -0.023 RESID 75 (F): CB 39.379 39.379 39.667 -0.288 RESID 75 (F): H 8.127 8.127 7.977 0.150 RESID 76 (Q): HA 3.957 3.957 3.887 0.070 RESID 76 (Q): CA 56.795 56.795 57.501 -0.706 RESID 76 (Q): CB 26.072 26.072 26.114 -0.042 RESID 76 (Q): H 7.769 7.769 8.455 -0.686 RESID 77 (K): HA 4.574 4.574 4.633 -0.059 RESID 77 (K): CA 54.931 54.931 54.479 0.452 RESID 77 (K): CB 37.867 37.867 34.906 2.961 RESID 77 (K): H 7.503 7.503 7.668 -0.165 RESID 78 (R): HA 4.524 4.524 4.631 -0.107 RESID 78 (R): CA 54.593 54.593 55.592 -0.999 RESID 78 (R): CB 31.957 31.957 30.973 0.984 RESID 78 (R): H 8.090 8.090 8.529 -0.439 RESID 79 (V): HA 4.552 4.552 3.970 0.582 RESID 79 (V): CA 62.491 62.491 63.314 -0.823 RESID 79 (V): CB 31.697 31.697 31.303 0.394 RESID 79 (V): H 10.154 10.154 8.771 1.383 RESID 80 (T): HA 4.604 4.604 4.692 -0.088 RESID 80 (T): CA 62.781 62.781 61.038 1.743 RESID 80 (T): CB 69.455 69.455 70.047 -0.592 RESID 80 (T): H 9.008 9.008 8.202 0.806 RESID 81 (D): HA 5.777 5.777 5.446 0.331 RESID 81 (D): CA 53.369 53.369 53.867 -0.498 RESID 81 (D): CB 47.963 47.963 45.570 2.393 RESID 81 (D): H 7.196 7.196 7.520 -0.324 RESID 82 (V): HA 5.518 5.518 4.322 1.196 RESID 82 (V): CA 59.651 59.651 61.282 -1.631 RESID 82 (V): CB 36.546 36.546 36.154 0.392 RESID 82 (V): H 9.421 9.421 9.016 0.405 RESID 83 (I): HA 4.460 4.460 4.449 0.011 RESID 83 (I): CA 61.120 61.120 61.331 -0.211 RESID 83 (I): CB 40.865 40.865 38.902 1.963 RESID 83 (I): H 8.866 8.866 8.065 0.801 RESID 84 (I): HA 5.032 5.032 4.361 0.671 RESID 84 (I): CA 58.584 58.584 59.499 -0.915 RESID 84 (I): CB 37.842 37.842 38.001 -0.159 RESID 84 (I): H 8.715 8.715 8.507 0.208 RESID 85 (T): HA 4.403 4.403 4.206 0.197 RESID 85 (T): CA 64.356 64.356 62.678 1.678 RESID 85 (T): CB 69.979 69.979 69.930 0.049 RESID 85 (T): H 11.063 11.063 8.478 2.585 RESID 86 (H): HA 4.702 4.702 5.300 -0.598 RESID 86 (H): CB 28.009 28.009 31.641 -3.632 RESID 87 (A): HA 4.349 4.349 4.430 -0.081 RESID 87 (A): CA 51.960 51.960 51.647 0.313 RESID 87 (A): CB 17.679 17.679 18.713 -1.034 RESID 87 (A): H 8.799 8.799 8.235 0.564 RESID 88 (H): HA 5.411 5.411 4.694 0.717 RESID 88 (H): CA 52.906 52.906 55.284 -2.378 RESID 88 (H): CB 36.401 36.401 34.009 2.392 RESID 88 (H): H 6.125 6.125 7.852 -1.727 RESID 89 (A): HA 3.785 3.785 4.100 -0.315 RESID 89 (A): CA 56.391 56.391 54.945 1.446 RESID 89 (A): CB 20.186 20.186 19.356 0.830 RESID 90 (D): HA 2.755 2.755 3.998 -1.243 RESID 90 (D): CA 56.120 56.120 54.047 2.073 RESID 90 (D): CB 34.965 34.965 40.126 -5.161 RESID 90 (D): H 8.595 8.595 8.508 0.088 RESID 91 (R): HA 3.955 3.955 4.791 -0.836 RESID 91 (R): CA 54.973 54.973 55.537 -0.564 RESID 91 (R): CB 33.670 33.670 31.727 1.943 RESID 91 (R): H 6.699 6.699 7.863 -1.164 RESID 92 (I): HA 3.946 3.946 4.387 -0.441 RESID 92 (I): CA 61.175 61.175 60.484 0.691 RESID 92 (I): CB 42.947 42.947 36.369 6.578 RESID 92 (I): H 7.609 7.609 7.606 0.003 RESID 93 (G): CA 47.620 47.620 47.561 0.059 RESID 93 (G): H 8.290 8.290 7.795 0.495 RESID 94 (G): CA 44.662 44.662 44.076 0.586 RESID 94 (G): H 7.264 7.264 7.637 -0.373 RESID 95 (I): HA 3.922 3.922 3.704 0.218 RESID 95 (I): CA 64.048 64.048 63.774 0.274 RESID 95 (I): CB 38.544 38.544 38.296 0.248 RESID 95 (I): H 8.144 8.144 8.098 0.046 RESID 96 (K): HA 3.937 3.937 4.070 -0.133 RESID 96 (K): CA 61.586 61.586 58.940 2.646 RESID 96 (K): CB 31.783 31.783 31.834 -0.051 RESID 96 (K): H 9.235 9.235 8.474 0.761 RESID 97 (T): HA 3.836 3.836 4.308 -0.472 RESID 97 (T): CA 67.649 67.649 64.423 3.226 RESID 97 (T): CB 68.340 68.340 68.873 -0.533 RESID 97 (T): H 7.922 7.922 7.963 -0.041 RESID 98 (L): HA 3.797 3.797 4.238 -0.441 RESID 98 (L): CA 58.337 58.337 57.261 1.075 RESID 98 (L): CB 39.572 39.572 41.394 -1.822 RESID 98 (L): H 7.707 7.707 7.878 -0.171 RESID 99 (K): HA 4.090 4.090 4.332 -0.242 RESID 99 (K): H 8.288 8.288 8.291 -0.003 RESID 100 (E): HA 4.091 4.091 4.385 -0.294 RESID 100 (E): CA 59.684 59.684 57.492 2.192 RESID 100 (E): CB 29.818 29.818 30.812 -0.994 RESID 100 (E): H 8.482 8.482 7.853 0.629 RESID 101 (R): HA 4.413 4.413 4.337 0.076 RESID 101 (R): CA 55.872 55.872 57.279 -1.407 RESID 101 (R): CB 31.812 31.812 31.317 0.495 RESID 101 (R): H 7.492 7.492 7.714 -0.222 RESID 102 (G): CA 46.580 46.580 44.638 1.942 RESID 102 (G): H 7.870 7.870 7.763 0.107 RESID 103 (I): HA 3.591 3.591 4.210 -0.619 RESID 103 (I): CA 61.687 61.687 60.261 1.426 RESID 103 (I): CB 38.605 38.605 38.875 -0.270 RESID 103 (I): H 8.077 8.077 8.344 -0.267 RESID 104 (K): HA 3.982 3.982 4.264 -0.282 RESID 104 (K): CA 57.339 57.339 55.547 1.792 RESID 104 (K): CB 33.325 33.325 32.529 0.796 RESID 104 (K): H 7.430 7.430 8.396 -0.966 RESID 105 (A): HA 4.940 4.940 4.907 0.033 RESID 105 (A): CA 49.531 49.531 50.587 -1.056 RESID 105 (A): CB 18.313 18.313 19.146 -0.834 RESID 105 (A): H 8.607 8.607 8.739 -0.132 RESID 106 (H): HA 5.099 5.099 4.501 0.598 RESID 106 (H): CA 56.337 56.337 56.965 -0.628 RESID 106 (H): CB 29.845 29.845 30.451 -0.606 RESID 106 (H): H 9.275 9.275 8.638 0.637 RESID 107 (S): HA 4.984 4.984 4.636 0.348 RESID 107 (S): CA 58.758 58.758 57.327 1.431 RESID 107 (S): CB 67.454 67.454 65.489 1.965 RESID 107 (S): H 8.499 8.499 8.316 0.183 RESID 108 (T): HA 4.884 4.884 4.710 0.174 RESID 108 (T): CA 62.078 62.078 60.597 1.481 RESID 108 (T): CB 70.692 70.692 70.103 0.589 RESID 108 (T): H 10.133 10.133 8.051 2.082 RESID 109 (A): HA 4.142 4.142 4.168 -0.026 RESID 109 (A): CA 56.112 56.112 54.768 1.344 RESID 109 (A): CB 18.161 18.161 18.515 -0.354 RESID 109 (A): H 9.023 9.023 8.281 0.742 RESID 110 (L): HA 4.214 4.214 4.240 -0.026 RESID 110 (L): CA 58.030 58.030 57.601 0.429 RESID 110 (L): CB 41.126 41.126 42.110 -0.984 RESID 110 (L): H 8.186 8.186 8.003 0.183 RESID 111 (T): HA 4.072 4.072 4.143 -0.071 RESID 111 (T): CA 66.640 66.640 66.287 0.353 RESID 111 (T): CB 67.838 67.838 68.221 -0.383 RESID 111 (T): H 8.100 8.100 7.456 0.644 RESID 112 (A): HA 3.830 3.830 4.442 -0.612 RESID 112 (A): CA 56.145 56.145 51.915 4.230 RESID 112 (A): CB 17.510 17.510 18.779 -1.269 RESID 112 (A): H 7.431 7.431 7.418 0.013 RESID 113 (E): HA 4.080 4.080 4.420 -0.340 RESID 113 (E): CA 59.571 59.571 57.828 1.743 RESID 113 (E): CB 29.823 29.823 31.322 -1.499 RESID 113 (E): H 7.959 7.959 8.136 -0.177 RESID 114 (L): HA 4.059 4.059 4.660 -0.601 RESID 114 (L): CA 58.025 58.025 55.318 2.707 RESID 114 (L): CB 41.384 41.384 40.723 0.661 RESID 114 (L): H 8.502 8.502 7.617 0.885 RESID 115 (A): HA 4.081 4.081 4.180 -0.099 RESID 115 (A): CA 56.410 56.410 55.546 0.864 RESID 115 (A): CB 18.856 18.856 18.475 0.381 RESID 115 (A): H 8.825 8.825 7.980 0.845 RESID 116 (K): HA 4.341 4.341 4.328 0.013 RESID 116 (K): CA 59.528 59.528 58.619 0.909 RESID 116 (K): CB 32.562 32.562 32.014 0.548 RESID 116 (K): H 7.623 7.623 8.438 -0.815 RESID 117 (K): HA 4.093 4.093 4.081 0.012 RESID 117 (K): CA 59.476 59.476 58.751 0.725 RESID 117 (K): CB 32.736 32.736 31.778 0.958 RESID 117 (K): H 8.064 8.064 8.190 -0.126 RESID 118 (N): HA 4.885 4.885 4.754 0.131 RESID 118 (N): CA 53.574 53.574 53.556 0.018 RESID 118 (N): CB 39.801 39.801 39.815 -0.014 RESID 118 (N): H 7.952 7.952 7.779 0.173 RESID 119 (G): CA 46.203 46.203 44.830 1.373 RESID 119 (G): H 7.761 7.761 7.514 0.247 RESID 120 (Y): HA 4.813 4.813 4.765 0.048 RESID 120 (Y): CA 57.818 57.818 57.250 0.568 RESID 120 (Y): CB 40.701 40.701 39.487 1.214 RESID 120 (Y): H 8.246 8.246 8.066 0.180 RESID 121 (E): HA 4.141 4.141 4.288 -0.147 RESID 121 (E): CA 57.223 57.223 55.846 1.377 RESID 121 (E): CB 30.552 30.552 30.819 -0.267 RESID 121 (E): H 7.984 7.984 8.873 -0.889 RESID 122 (E): HA 4.383 4.383 4.613 -0.230 RESID 122 (E): CA 55.488 55.488 53.988 1.500 RESID 122 (E): CB 31.831 31.831 29.225 2.606 RESID 122 (E): H 8.252 8.252 8.677 -0.425 RESID 123 (P): HA 4.736 4.736 4.365 0.371 RESID 123 (P): CB 31.276 31.276 33.079 -1.803 RESID 124 (L): HA 3.992 3.992 3.943 0.049 RESID 124 (L): CA 58.045 58.045 56.419 1.626 RESID 124 (L): CB 44.224 44.224 42.019 2.205 RESID 124 (L): H 8.782 8.782 8.229 0.553 RESID 125 (G): CA 47.343 47.343 46.011 1.332 RESID 125 (G): H 7.380 7.380 7.709 -0.329 RESID 126 (D): HA 4.453 4.453 4.719 -0.266 RESID 126 (D): CA 54.623 54.623 53.395 1.228 RESID 126 (D): CB 40.482 40.482 40.867 -0.385 RESID 126 (D): H 9.730 9.730 7.875 1.855 RESID 127 (L): HA 4.394 4.394 4.661 -0.267 RESID 127 (L): CA 54.980 54.980 53.699 1.281 RESID 127 (L): CB 41.331 41.331 44.661 -3.330 RESID 127 (L): H 8.495 8.495 7.665 0.830 RESID 128 (Q): HA 4.523 4.523 4.579 -0.056 RESID 128 (Q): CA 54.631 54.631 55.335 -0.704 RESID 128 (Q): CB 29.933 29.933 30.010 -0.077 RESID 128 (Q): H 7.918 7.918 8.478 -0.560 RESID 129 (T): HA 4.411 4.411 4.096 0.315 RESID 129 (T): CA 68.993 68.993 66.670 2.323 RESID 129 (T): CB 67.810 67.810 68.645 -0.835 RESID 129 (T): H 8.406 8.406 8.097 0.309 RESID 130 (V): HA 5.127 5.127 4.487 0.640 RESID 130 (V): CA 62.323 62.323 61.032 1.291 RESID 130 (V): CB 34.776 34.776 31.968 2.808 RESID 130 (V): H 7.544 7.544 7.904 -0.360 RESID 131 (T): HA 4.699 4.699 4.668 0.031 RESID 131 (T): CB 71.610 71.610 71.136 0.474 RESID 131 (T): H 8.658 8.658 8.409 0.249 RESID 132 (N): HA 5.386 5.386 4.995 0.391 RESID 132 (N): CA 53.824 53.824 52.501 1.323 RESID 132 (N): CB 41.101 41.101 40.808 0.293 RESID 132 (N): H 8.973 8.973 8.464 0.509 RESID 133 (L): HA 4.505 4.505 4.520 -0.015 RESID 133 (L): CA 53.926 53.926 53.323 0.603 RESID 133 (L): CB 45.807 45.807 44.334 1.474 RESID 133 (L): H 9.203 9.203 8.866 0.337 RESID 134 (K): HA 4.791 4.791 4.605 0.186 RESID 134 (K): CA 55.768 55.768 55.044 0.724 RESID 134 (K): CB 35.159 35.159 34.100 1.059 RESID 134 (K): H 8.014 8.014 7.858 0.156 RESID 135 (F): HA 4.815 4.815 4.804 0.011 RESID 135 (F): CA 55.734 55.734 56.556 -0.822 RESID 135 (F): CB 41.083 41.083 38.892 2.191 RESID 135 (F): H 8.700 8.700 8.556 0.144 RESID 136 (G): CA 47.889 47.889 45.014 2.875 RESID 136 (G): H 8.844 8.844 8.275 0.569 RESID 137 (N): HA 4.710 4.710 4.358 0.352 RESID 137 (N): CB 38.567 38.567 38.243 0.324 RESID 138 (M): HA 5.112 5.112 4.731 0.381 RESID 138 (M): CA 55.276 55.276 53.879 1.397 RESID 138 (M): CB 34.375 34.375 34.099 0.276 RESID 138 (M): H 8.281 8.281 7.758 0.523 RESID 139 (K): HA 4.757 4.757 4.848 -0.091 RESID 139 (K): CB 35.153 35.153 33.154 1.999 RESID 139 (K): H 7.912 7.912 8.585 -0.673 RESID 140 (V): HA 4.673 4.673 4.420 0.253 RESID 140 (V): CB 36.675 36.675 34.308 2.367 RESID 140 (V): H 8.641 8.641 8.288 0.353 RESID 141 (E): HA 5.797 5.797 5.250 0.547 RESID 141 (E): CA 54.443 54.443 54.301 0.142 RESID 141 (E): CB 34.480 34.480 33.349 1.131 RESID 141 (E): H 9.505 9.505 9.038 0.467 RESID 142 (T): HA 5.456 5.456 4.822 0.634 RESID 142 (T): CA 60.767 60.767 61.353 -0.587 RESID 142 (T): CB 69.189 69.189 70.424 -1.235 RESID 142 (T): H 9.574 9.574 8.174 1.400 RESID 143 (F): HA 6.015 6.015 4.852 1.163 RESID 143 (F): CA 54.928 54.928 58.258 -3.329 RESID 143 (F): CB 43.210 43.210 42.424 0.786 RESID 143 (F): H 8.716 8.716 7.797 0.919 RESID 144 (Y): HA 5.259 5.259 4.711 0.548 RESID 144 (Y): CA 53.578 53.578 53.383 0.195 RESID 144 (Y): CB 38.782 38.782 39.043 -0.261 RESID 144 (Y): H 8.822 8.822 8.079 0.743 RESID 145 (P): HA 3.721 3.721 3.853 -0.132 RESID 145 (P): CA 62.689 62.689 62.715 -0.026 RESID 145 (P): CB 32.733 32.733 32.102 0.631 RESID 146 (G): CA 43.650 43.650 43.736 -0.086 RESID 147 (K): HA 4.046 4.046 4.431 -0.385 RESID 147 (K): CA 56.338 56.338 55.908 0.430 RESID 147 (K): CB 34.464 34.464 33.725 0.739 RESID 147 (K): H 7.888 7.888 8.149 -0.261 RESID 148 (G): CA 47.784 47.784 46.393 1.391 RESID 148 (G): H 7.902 7.902 8.118 -0.216 RESID 149 (H): HA 3.054 3.054 3.269 -0.215 RESID 149 (H): CA 59.464 59.464 57.782 1.682 RESID 149 (H): CB 27.613 27.613 30.162 -2.549 RESID 149 (H): H 6.713 6.713 7.654 -0.941 RESID 150 (T): HA 4.663 4.663 4.610 0.053 RESID 150 (T): CB 73.401 73.401 71.606 1.794 RESID 150 (T): H 7.394 7.394 7.022 0.372 RESID 151 (E): HA 3.529 3.529 4.361 -0.832 RESID 151 (E): CA 58.556 58.556 57.554 1.002 RESID 151 (E): CB 30.848 30.848 30.008 0.840 RESID 151 (E): H 9.758 9.758 8.898 0.860 RESID 152 (D): HA 4.467 4.467 4.761 -0.294 RESID 152 (D): CA 53.927 53.927 53.179 0.748 RESID 152 (D): CB 42.095 42.095 41.562 0.533 RESID 152 (D): H 9.582 9.582 7.678 1.904 RESID 153 (N): HA 4.685 4.685 4.822 -0.137 RESID 153 (N): CB 39.479 39.479 38.912 0.567 RESID 153 (N): H 6.489 6.489 7.775 -1.286 RESID 154 (I): HA 5.409 5.409 4.715 0.694 RESID 154 (I): CA 60.070 60.070 59.193 0.877 RESID 154 (I): CB 42.288 42.288 42.545 -0.257 RESID 154 (I): H 8.274 8.274 8.108 0.166 RESID 155 (V): HA 5.109 5.109 4.742 0.367 RESID 155 (V): CA 59.161 59.161 59.950 -0.789 RESID 155 (V): CB 33.993 33.993 33.997 -0.004 RESID 155 (V): H 9.170 9.170 8.543 0.627 RESID 156 (V): HA 5.128 5.128 4.301 0.827 RESID 156 (V): CA 61.281 61.281 62.272 -0.991 RESID 156 (V): CB 35.034 35.034 32.068 2.966 RESID 156 (V): H 7.945 7.945 8.025 -0.081 RESID 157 (W): HA 5.538 5.538 5.333 0.205 RESID 157 (W): CA 54.631 54.631 55.387 -0.756 RESID 157 (W): CB 34.499 34.499 33.560 0.939 RESID 157 (W): H 10.210 10.210 9.400 0.810 RESID 158 (L): HA 5.175 5.175 4.693 0.482 RESID 158 (L): CA 50.707 50.707 51.211 -0.504 RESID 158 (L): CB 41.517 41.517 43.658 -2.142 RESID 158 (L): H 7.972 7.972 8.254 -0.282 RESID 159 (P): HA 3.677 3.677 4.151 -0.474 RESID 159 (P): CA 64.344 64.344 63.701 0.643 RESID 159 (P): CB 32.898 32.898 31.892 1.006 RESID 160 (Q): HA 3.935 3.935 3.892 0.043 RESID 160 (Q): CA 57.495 57.495 57.158 0.337 RESID 160 (Q): CB 28.617 28.617 28.938 -0.321 RESID 160 (Q): H 8.800 8.800 8.120 0.680 RESID 161 (Y): HA 4.698 4.698 4.564 0.134 RESID 161 (Y): CB 42.442 42.442 38.910 3.532 RESID 161 (Y): H 6.788 6.788 7.276 -0.488 RESID 162 (N): HA 3.369 3.369 3.686 -0.317 RESID 162 (N): CA 55.070 55.070 54.400 0.670 RESID 162 (N): CB 36.210 36.210 37.140 -0.930 RESID 162 (N): H 7.515 7.515 8.045 -0.530 RESID 163 (I): HA 4.525 4.525 4.385 0.140 RESID 163 (I): CA 60.702 60.702 61.295 -0.593 RESID 163 (I): CB 41.734 41.734 39.153 2.581 RESID 163 (I): H 6.222 6.222 7.253 -1.031 RESID 164 (L): HA 5.318 5.318 5.573 -0.255 RESID 164 (L): CA 52.946 52.946 53.087 -0.141 RESID 164 (L): CB 46.438 46.438 46.781 -0.343 RESID 164 (L): H 8.891 8.891 9.251 -0.360 RESID 165 (V): HA 4.307 4.307 4.658 -0.351 RESID 165 (V): CA 62.304 62.304 60.049 2.255 RESID 165 (V): CB 30.070 30.070 30.412 -0.342 RESID 165 (V): H 10.410 10.410 8.868 1.542 RESID 166 (G): CA 46.043 46.043 46.483 -0.440 RESID 166 (G): H 8.498 8.498 8.609 -0.111 RESID 167 (G): CA 45.572 45.572 44.670 0.902 RESID 167 (G): H 7.850 7.850 7.986 -0.136 RESID 168 (C): HA 4.390 4.390 4.105 0.285 RESID 168 (C): CA 62.028 62.028 61.871 0.157 RESID 168 (C): CB 27.570 27.570 25.640 1.930 RESID 168 (C): H 8.294 8.294 8.666 -0.372 RESID 169 (L): HA 3.938 3.938 4.497 -0.559 RESID 169 (L): CA 56.617 56.617 57.397 -0.780 RESID 169 (L): CB 44.233 44.233 42.646 1.587 RESID 169 (L): H 6.691 6.691 7.934 -1.243 RESID 170 (V): HA 4.458 4.458 4.459 -0.001 RESID 170 (V): CA 60.979 60.979 60.553 0.426 RESID 170 (V): CB 34.100 34.100 31.927 2.173 RESID 170 (V): H 7.590 7.590 8.030 -0.440 RESID 171 (K): H 8.497 8.497 8.563 -0.066 RESID 172 (S): HA 4.545 4.545 4.668 -0.123 RESID 172 (S): CA 58.000 58.000 57.034 0.966 RESID 172 (S): CB 64.511 64.511 65.133 -0.622 RESID 172 (S): H 8.291 8.291 8.372 -0.081 RESID 173 (T): HA 3.161 3.161 4.342 -1.181 RESID 173 (T): CA 65.228 65.228 64.365 0.863 RESID 173 (T): CB 68.382 68.382 69.094 -0.712 RESID 173 (T): H 8.340 8.340 8.601 -0.261 RESID 174 (S): HA 4.307 4.307 4.187 0.120 RESID 174 (S): CA 59.126 59.126 59.165 -0.039 RESID 174 (S): CB 63.675 63.675 61.817 1.858 RESID 174 (S): H 7.940 7.940 8.869 -0.929 RESID 175 (A): HA 4.521 4.521 4.211 0.310 RESID 175 (A): CA 52.975 52.975 52.816 0.159 RESID 175 (A): CB 19.955 19.955 19.739 0.216 RESID 175 (A): H 7.733 7.733 7.491 0.242 RESID 176 (K): HA 4.581 4.581 4.409 0.172 RESID 176 (K): CA 55.233 55.233 55.926 -0.693 RESID 176 (K): CB 33.382 33.382 33.617 -0.235 RESID 176 (K): H 8.903 8.903 8.279 0.624 RESID 177 (D): HA 4.684 4.684 4.650 0.034 RESID 177 (D): CB 43.202 43.202 42.958 0.244 RESID 177 (D): H 7.858 7.858 7.494 0.364 RESID 178 (L): HA 3.985 3.985 4.239 -0.254 RESID 178 (L): CA 56.328 56.328 55.838 0.490 RESID 178 (L): CB 42.563 42.563 42.295 0.268 RESID 178 (L): H 8.430 8.430 8.619 -0.189 RESID 179 (G): CA 45.711 45.711 44.182 1.529 RESID 179 (G): H 8.880 8.880 7.810 1.070 RESID 180 (N): HA 4.772 4.772 4.673 0.099 RESID 180 (N): CA 54.360 54.360 53.224 1.136 RESID 180 (N): CB 38.302 38.302 38.783 -0.481 RESID 181 (V): HA 4.706 4.706 4.436 0.270 RESID 181 (V): CB 31.764 31.764 31.127 0.637 RESID 181 (V): H 8.776 8.776 8.375 0.401 RESID 182 (A): HA 4.138 4.138 4.153 -0.015 RESID 182 (A): CA 56.081 56.081 54.330 1.751 RESID 182 (A): CB 18.661 18.661 18.874 -0.213 RESID 182 (A): H 8.170 8.170 8.257 -0.087 RESID 183 (D): HA 4.941 4.941 4.714 0.227 RESID 183 (D): CA 53.039 53.039 53.145 -0.106 RESID 183 (D): CB 42.226 42.226 40.907 1.319 RESID 183 (D): H 7.837 7.837 8.479 -0.642 RESID 184 (A): HA 4.356 4.356 4.672 -0.316 RESID 184 (A): CA 51.689 51.689 51.105 0.584 RESID 184 (A): CB 22.565 22.565 21.799 0.766 RESID 184 (A): H 6.954 6.954 6.965 -0.011 RESID 185 (Y): HA 4.599 4.599 4.749 -0.150 RESID 185 (Y): CA 57.120 57.120 57.152 -0.032 RESID 185 (Y): CB 38.673 38.673 38.016 0.657 RESID 185 (Y): H 8.883 8.883 8.467 0.416 RESID 186 (V): HA 4.099 4.099 4.005 0.094 RESID 186 (V): CA 67.481 67.481 65.213 2.268 RESID 186 (V): CB 31.929 31.929 31.645 0.284 RESID 186 (V): H 8.659 8.659 8.542 0.117 RESID 187 (N): HA 4.780 4.780 4.600 0.180 RESID 187 (N): CA 55.924 55.924 55.620 0.304 RESID 187 (N): CB 38.271 38.271 38.404 -0.133 RESID 187 (N): H 8.861 8.861 8.654 0.207 RESID 188 (E): HA 4.504 4.504 4.548 -0.044 RESID 188 (E): CA 58.248 58.248 56.177 2.071 RESID 188 (E): CB 31.277 31.277 30.263 1.014 RESID 188 (E): H 7.894 7.894 7.980 -0.086 RESID 189 (W): HA 4.717 4.717 4.562 0.155 RESID 189 (W): CB 31.079 31.079 29.372 1.707 RESID 189 (W): H 7.922 7.922 8.574 -0.652 RESID 190 (S): HA 4.002 4.002 4.133 -0.131 RESID 190 (S): CA 62.411 62.411 61.321 1.090 RESID 190 (S): CB 62.212 62.212 62.767 -0.555 RESID 190 (S): H 8.582 8.582 8.110 0.472 RESID 191 (T): HA 4.016 4.016 4.198 -0.182 RESID 191 (T): CA 66.619 66.619 65.870 0.749 RESID 191 (T): CB 68.763 68.763 68.826 -0.062 RESID 191 (T): H 7.603 7.603 8.075 -0.472 RESID 192 (S): HA 4.230 4.230 4.358 -0.128 RESID 192 (S): CA 62.522 62.522 60.926 1.596 RESID 192 (S): CB 62.300 62.300 63.253 -0.953 RESID 192 (S): H 8.461 8.461 7.993 0.468 RESID 193 (I): HA 3.731 3.731 3.864 -0.133 RESID 193 (I): CA 64.669 64.669 63.119 1.550 RESID 193 (I): CB 36.122 36.122 36.364 -0.242 RESID 193 (I): H 8.164 8.164 8.295 -0.131 RESID 194 (E): HA 4.049 4.049 4.028 0.021 RESID 194 (E): CA 60.830 60.830 59.747 1.083 RESID 194 (E): CB 29.302 29.302 28.954 0.348 RESID 194 (E): H 8.631 8.631 7.879 0.752 RESID 195 (N): HA 4.542 4.542 4.665 -0.123 RESID 195 (N): CA 55.906 55.906 55.363 0.543 RESID 195 (N): CB 37.672 37.672 38.383 -0.711 RESID 195 (N): H 8.655 8.655 7.571 1.084 RESID 196 (V): HA 3.591 3.591 3.993 -0.402 RESID 196 (V): CA 67.745 67.745 65.139 2.606 RESID 196 (V): CB 31.762 31.762 32.069 -0.307 RESID 196 (V): H 7.733 7.733 7.870 -0.137 RESID 197 (L): HA 4.000 4.000 4.700 -0.700 RESID 197 (L): CA 57.727 57.727 55.333 2.394 RESID 197 (L): CB 42.667 42.667 42.362 0.305 RESID 197 (L): H 8.166 8.166 7.130 1.036 RESID 198 (K): HA 3.946 3.946 4.292 -0.346 RESID 198 (K): CA 58.239 58.239 58.259 -0.020 RESID 198 (K): CB 33.405 33.405 33.027 0.378 RESID 198 (K): H 8.015 8.015 7.844 0.171 RESID 199 (R): HA 3.613 3.613 4.355 -0.742 RESID 199 (R): CA 58.809 58.809 57.918 0.891 RESID 199 (R): CB 30.691 30.691 32.036 -1.345 RESID 199 (R): H 7.088 7.088 7.571 -0.483 RESID 200 (Y): HA 4.414 4.414 4.406 0.008 RESID 200 (Y): CA 55.158 55.158 55.571 -0.412 RESID 200 (Y): CB 36.936 36.936 36.018 0.918 RESID 200 (Y): H 7.236 7.236 7.874 -0.638 RESID 201 (R): HA 4.256 4.256 4.097 0.159 RESID 201 (R): CA 57.356 57.356 58.245 -0.889 RESID 201 (R): CB 30.966 30.966 30.449 0.517 RESID 201 (R): H 7.847 7.847 7.418 0.429 RESID 202 (N): HA 4.965 4.965 4.574 0.391 RESID 202 (N): CA 52.781 52.781 53.742 -0.961 RESID 202 (N): CB 38.880 38.880 38.006 0.874 RESID 202 (N): H 8.518 8.518 8.172 0.346 RESID 203 (I): HA 4.075 4.075 4.570 -0.495 RESID 203 (I): CA 63.082 63.082 60.862 2.220 RESID 203 (I): CB 41.373 41.373 40.896 0.477 RESID 203 (I): H 8.216 8.216 7.839 0.377 RESID 204 (N): HA 5.117 5.117 4.687 0.430 RESID 204 (N): CA 54.624 54.624 54.984 -0.360 RESID 204 (N): CB 40.022 40.022 40.172 -0.150 RESID 204 (N): H 9.379 9.379 9.077 0.302 RESID 205 (A): HA 4.989 4.989 4.818 0.171 RESID 205 (A): CA 51.751 51.751 51.718 0.033 RESID 205 (A): CB 22.065 22.065 21.994 0.071 RESID 205 (A): H 7.410 7.410 7.604 -0.194 RESID 206 (V): HA 5.295 5.295 4.926 0.369 RESID 206 (V): CA 60.433 60.433 61.262 -0.829 RESID 206 (V): CB 34.781 34.781 34.626 0.155 RESID 206 (V): H 8.749 8.749 8.503 0.246 RESID 207 (V): HA 4.614 4.614 4.476 0.138 RESID 207 (V): CB 34.005 34.005 32.201 1.804 RESID 207 (V): H 8.957 8.957 9.090 -0.133 RESID 208 (P): HA 4.833 4.833 4.716 0.117 RESID 208 (P): CA 62.246 62.246 62.748 -0.502 RESID 208 (P): CB 32.790 32.790 32.488 0.302 RESID 209 (G): CA 47.562 47.562 45.599 1.963 RESID 209 (G): H 7.194 7.194 8.248 -1.054 RESID 210 (H): HA 4.567 4.567 5.070 -0.503 RESID 210 (H): CA 55.305 55.305 55.272 0.033 RESID 210 (H): CB 31.061 31.061 32.959 -1.898 RESID 210 (H): H 7.725 7.725 7.377 0.348 RESID 211 (G): CA 44.100 44.100 45.153 -1.053 RESID 211 (G): H 9.240 9.240 8.300 0.940 RESID 212 (E): HA 4.255 4.255 4.501 -0.246 RESID 212 (E): CA 57.416 57.416 54.656 2.760 RESID 212 (E): CB 30.621 30.621 32.180 -1.559 RESID 212 (E): H 8.272 8.272 8.202 0.070 RESID 213 (V): HA 3.916 3.916 4.010 -0.094 RESID 213 (V): CA 64.124 64.124 63.949 0.175 RESID 213 (V): CB 32.553 32.553 32.300 0.253 RESID 213 (V): H 8.336 8.336 8.452 -0.116 RESID 214 (G): CA 46.137 46.137 45.784 0.353 RESID 214 (G): H 8.127 8.127 9.281 -1.154 RESID 215 (D): HA 4.916 4.916 4.798 0.118 RESID 215 (D): CA 52.956 52.956 53.511 -0.555 RESID 215 (D): CB 41.904 41.904 41.626 0.278 RESID 215 (D): H 8.396 8.396 7.845 0.551 RESID 216 (K): HA 3.964 3.964 4.177 -0.213 RESID 216 (K): CA 60.209 60.209 58.719 1.490 RESID 216 (K): CB 32.629 32.629 31.963 0.666 RESID 216 (K): H 8.658 8.658 8.784 -0.126 RESID 217 (G): CA 47.400 47.400 46.658 0.742 RESID 217 (G): H 9.270 9.270 8.054 1.216 RESID 218 (L): HA 4.278 4.278 4.257 0.021 RESID 218 (L): CA 59.919 59.919 57.385 2.534 RESID 218 (L): CB 41.844 41.844 41.816 0.028 RESID 218 (L): H 8.500 8.500 7.643 0.857 RESID 219 (L): HA 4.052 4.052 4.073 -0.021 RESID 219 (L): CA 60.061 60.061 58.432 1.629 RESID 219 (L): CB 40.768 40.768 41.778 -1.010 RESID 219 (L): H 8.055 8.055 7.468 0.587 RESID 220 (L): HA 4.098 4.098 4.041 0.057 RESID 220 (L): CA 58.225 58.225 57.796 0.429 RESID 220 (L): CB 40.447 40.447 40.948 -0.501 RESID 220 (L): H 6.978 6.978 7.564 -0.586 RESID 221 (H): HA 4.525 4.525 4.444 0.081 RESID 221 (H): CA 58.983 58.983 58.987 -0.004 RESID 221 (H): CB 30.038 30.038 29.366 0.672 RESID 221 (H): H 8.833 8.833 7.682 1.151 RESID 222 (T): HA 4.457 4.457 3.804 0.653 RESID 222 (T): CA 68.959 68.959 66.834 2.125 RESID 222 (T): CB 68.872 68.872 68.790 0.082 RESID 222 (T): H 7.693 7.693 7.658 0.035 RESID 223 (L): HA 3.916 3.916 4.013 -0.096 RESID 223 (L): CA 58.587 58.587 57.914 0.673 RESID 223 (L): CB 41.673 41.673 41.518 0.155 RESID 223 (L): H 7.479 7.479 7.737 -0.258 RESID 224 (D): HA 4.359 4.359 4.594 -0.235 RESID 224 (D): CA 57.672 57.672 56.142 1.530 RESID 224 (D): CB 40.495 40.495 41.079 -0.584 RESID 224 (D): H 7.707 7.707 7.548 0.159 RESID 225 (L): HA 3.991 3.991 4.474 -0.483 RESID 225 (L): CA 56.484 56.484 54.648 1.837 RESID 225 (L): CB 42.498 42.498 43.234 -0.736 RESID 225 (L): H 7.405 7.405 7.814 -0.409 RESID 226 (L): HA 4.055 4.055 4.740 -0.685 RESID 226 (L): CA 55.487 55.487 53.941 1.546 RESID 226 (L): CB 43.958 43.958 43.438 0.520 RESID 226 (L): H 7.078 7.078 7.549 -0.471 N HA C CA CB H RESID 4 (V): ----- 0.143 ----- -0.845 0.692 -0.238 RESID 5 (E): ----- -0.299 ----- 1.113 -1.138 0.075 RESID 6 (K): ----- 0.118 ----- -0.293 0.574 -0.073 RESID 7 (T): ----- -0.016 ----- 0.279 1.097 0.101 RESID 8 (V): ----- 0.858 ----- -2.140 2.650 0.386 RESID 9 (I): ----- 0.171 ----- -0.084 2.649 0.082 RESID 10 (K): ----- 0.382 ----- 0.043 3.105 0.178 RESID 11 (N): ----- 0.201 ----- -0.833 -0.908 0.198 RESID 12 (E): ----- 0.113 ----- 1.506 0.745 0.086 RESID 13 (T): ----- 0.189 ----- -1.415 0.835 -0.434 RESID 14 (G): ----- ----- ----- 0.850 ----- -0.535 RESID 15 (T): ----- -0.136 ----- -1.651 0.573 0.233 RESID 16 (I): ----- 0.404 ----- 0.871 3.492 -0.407 RESID 17 (S): ----- -0.012 ----- 0.361 1.340 0.816 RESID 18 (I): ----- 0.878 ----- -0.541 0.954 0.450 RESID 19 (S): ----- 0.925 ----- 0.332 1.687 1.093 RESID 20 (Q): ----- -0.189 ----- 3.010 1.841 -0.209 RESID 21 (L): ----- 0.592 ----- -0.428 0.769 0.223 RESID 22 (N): ----- -0.132 ----- -0.185 0.057 0.893 RESID 23 (K): ----- -0.680 ----- 3.712 -1.219 ----- RESID 24 (N): ----- 0.226 ----- 1.299 -0.075 0.452 RESID 25 (V): ----- -0.407 ----- 1.373 -0.606 0.018 RESID 26 (W): ----- -0.050 ----- 0.145 -1.806 0.093 RESID 27 (V): ----- 0.223 ----- 1.237 1.695 1.200 RESID 28 (H): ----- 0.882 ----- -1.070 3.499 -0.141 RESID 29 (T): ----- 1.312 ----- -0.325 3.152 0.627 RESID 30 (E): ----- 1.376 ----- -1.134 3.567 0.467 RESID 31 (L): ----- 0.156 ----- ----- 0.702 0.804 RESID 32 (G): ----- ----- ----- -1.356 ----- -0.019 RESID 33 (S): ----- 0.193 ----- -0.884 -0.167 0.001 RESID 34 (F): ----- 0.167 ----- ----- 2.244 -0.233 RESID 35 (N): ----- -0.118 ----- 0.768 -0.151 ----- RESID 36 (G): ----- ----- ----- 0.463 ----- -0.036 RESID 37 (E): ----- 0.004 ----- -0.058 0.071 -0.492 RESID 38 (A): ----- 0.306 ----- 0.395 -0.347 -0.234 RESID 39 (V): ----- 0.230 ----- 0.945 2.695 0.453 RESID 40 (P): ----- 0.681 ----- 0.108 1.256 ----- RESID 41 (S): ----- -0.215 ----- ----- 0.221 -0.293 RESID 42 (N): ----- 1.754 ----- -1.254 3.531 0.719 RESID 43 (G): ----- ----- ----- -0.463 ----- 0.692 RESID 44 (L): ----- 0.660 ----- -2.017 3.653 1.027 RESID 45 (V): ----- -0.292 ----- 1.357 2.204 0.902 RESID 46 (L): ----- 0.490 ----- -0.652 0.277 0.638 RESID 47 (N): ----- -0.129 ----- ----- -0.308 0.370 RESID 48 (T): ----- 0.454 ----- -0.135 0.067 -0.360 RESID 49 (S): ----- -0.318 ----- 0.520 -0.431 ----- RESID 50 (K): ----- 0.301 ----- ----- 0.383 0.378 RESID 51 (G): ----- ----- ----- -0.203 ----- -0.332 RESID 52 (L): ----- 0.589 ----- -1.451 0.729 0.914 RESID 53 (V): ----- -0.025 ----- -0.915 -0.328 0.930 RESID 54 (L): ----- 0.563 ----- -0.884 -1.105 0.739 RESID 55 (V): ----- 0.328 ----- 1.064 0.423 0.664 RESID 56 (D): ----- 0.520 ----- ----- 0.806 0.804 RESID 57 (S): ----- 0.023 ----- -3.508 1.909 0.076 RESID 58 (S): ----- -0.159 ----- 0.861 -0.215 -0.390 RESID 59 (W): ----- -0.437 ----- -1.038 1.558 -1.186 RESID 60 (D): ----- -0.607 ----- -0.584 -1.866 -0.553 RESID 61 (D): ----- 0.328 ----- 1.524 2.026 -0.108 RESID 62 (K): ----- -0.080 ----- 1.829 0.710 -0.267 RESID 63 (L): ----- -0.059 ----- 0.754 1.996 1.571 RESID 64 (T): ----- 0.378 ----- 1.389 0.538 -0.833 RESID 65 (K): ----- -0.255 ----- 1.401 0.285 0.531 RESID 66 (E): ----- -0.098 ----- ----- 0.241 -0.274 RESID 67 (L): ----- -0.312 ----- 2.218 -1.082 0.999 RESID 68 (I): ----- -0.788 ----- 2.139 -0.665 0.349 RESID 69 (E): ----- -0.235 ----- 2.353 0.176 0.061 RESID 70 (M): ----- -0.753 ----- 2.805 -1.168 0.688 RESID 71 (V): ----- -0.217 ----- -0.641 -0.234 0.902 RESID 72 (E): ----- 0.072 ----- 2.203 -0.040 0.798 RESID 74 (K): ----- -0.156 ----- 0.108 -0.792 -0.144 RESID 75 (F): ----- 0.043 ----- -0.023 -0.288 0.150 RESID 76 (Q): ----- 0.070 ----- -0.706 -0.042 -0.686 RESID 77 (K): ----- -0.059 ----- 0.452 2.961 -0.165 RESID 78 (R): ----- -0.107 ----- -0.999 0.984 -0.439 RESID 79 (V): ----- 0.582 ----- -0.823 0.394 1.383 RESID 80 (T): ----- -0.088 ----- 1.743 -0.592 0.806 RESID 81 (D): ----- 0.331 ----- -0.498 2.393 -0.324 RESID 82 (V): ----- 1.196 ----- -1.631 0.392 0.405 RESID 83 (I): ----- 0.011 ----- -0.211 1.963 0.801 RESID 84 (I): ----- 0.671 ----- -0.915 -0.159 0.208 RESID 85 (T): ----- 0.197 ----- 1.678 0.049 2.585 RESID 86 (H): ----- -0.598 ----- ----- -3.632 ----- RESID 87 (A): ----- -0.081 ----- 0.313 -1.034 0.564 RESID 88 (H): ----- 0.717 ----- -2.378 2.392 -1.727 RESID 89 (A): ----- -0.315 ----- 1.446 0.830 ----- RESID 90 (D): ----- -1.243 ----- 2.073 -5.161 0.088 RESID 91 (R): ----- -0.836 ----- -0.564 1.943 -1.164 RESID 92 (I): ----- -0.441 ----- 0.691 6.578 0.003 RESID 93 (G): ----- ----- ----- 0.059 ----- 0.495 RESID 94 (G): ----- ----- ----- 0.586 ----- -0.373 RESID 95 (I): ----- 0.218 ----- 0.274 0.248 0.046 RESID 96 (K): ----- -0.133 ----- 2.646 -0.051 0.761 RESID 97 (T): ----- -0.472 ----- 3.226 -0.533 -0.041 RESID 98 (L): ----- -0.441 ----- 1.075 -1.822 -0.171 RESID 99 (K): ----- -0.242 ----- ----- ----- -0.003 RESID 100 (E): ----- -0.294 ----- 2.192 -0.994 0.629 RESID 101 (R): ----- 0.076 ----- -1.407 0.495 -0.222 RESID 102 (G): ----- ----- ----- 1.942 ----- 0.107 RESID 103 (I): ----- -0.619 ----- 1.426 -0.270 -0.267 RESID 104 (K): ----- -0.282 ----- 1.792 0.796 -0.966 RESID 105 (A): ----- 0.033 ----- -1.056 -0.834 -0.132 RESID 106 (H): ----- 0.598 ----- -0.628 -0.606 0.637 RESID 107 (S): ----- 0.348 ----- 1.431 1.965 0.183 RESID 108 (T): ----- 0.174 ----- 1.481 0.589 2.082 RESID 109 (A): ----- -0.026 ----- 1.344 -0.354 0.742 RESID 110 (L): ----- -0.026 ----- 0.429 -0.984 0.183 RESID 111 (T): ----- -0.071 ----- 0.353 -0.383 0.644 RESID 112 (A): ----- -0.612 ----- 4.230 -1.269 0.013 RESID 113 (E): ----- -0.340 ----- 1.743 -1.499 -0.177 RESID 114 (L): ----- -0.601 ----- 2.707 0.661 0.885 RESID 115 (A): ----- -0.099 ----- 0.864 0.381 0.845 RESID 116 (K): ----- 0.013 ----- 0.909 0.548 -0.815 RESID 117 (K): ----- 0.012 ----- 0.725 0.958 -0.126 RESID 118 (N): ----- 0.131 ----- 0.018 -0.014 0.173 RESID 119 (G): ----- ----- ----- 1.373 ----- 0.247 RESID 120 (Y): ----- 0.048 ----- 0.568 1.214 0.180 RESID 121 (E): ----- -0.147 ----- 1.377 -0.267 -0.889 RESID 122 (E): ----- -0.230 ----- 1.500 2.606 -0.425 RESID 123 (P): ----- 0.371 ----- ----- -1.803 ----- RESID 124 (L): ----- 0.049 ----- 1.626 2.205 0.553 RESID 125 (G): ----- ----- ----- 1.332 ----- -0.329 RESID 126 (D): ----- -0.266 ----- 1.228 -0.385 1.855 RESID 127 (L): ----- -0.267 ----- 1.281 -3.330 0.830 RESID 128 (Q): ----- -0.056 ----- -0.704 -0.077 -0.560 RESID 129 (T): ----- 0.315 ----- 2.323 -0.835 0.309 RESID 130 (V): ----- 0.640 ----- 1.291 2.808 -0.360 RESID 131 (T): ----- 0.031 ----- ----- 0.474 0.249 RESID 132 (N): ----- 0.391 ----- 1.323 0.293 0.509 RESID 133 (L): ----- -0.015 ----- 0.603 1.474 0.337 RESID 134 (K): ----- 0.186 ----- 0.724 1.059 0.156 RESID 135 (F): ----- 0.011 ----- -0.822 2.191 0.144 RESID 136 (G): ----- ----- ----- 2.875 ----- 0.569 RESID 137 (N): ----- 0.352 ----- ----- 0.324 ----- RESID 138 (M): ----- 0.381 ----- 1.397 0.276 0.523 RESID 139 (K): ----- -0.091 ----- ----- 1.999 -0.673 RESID 140 (V): ----- 0.253 ----- ----- 2.367 0.353 RESID 141 (E): ----- 0.547 ----- 0.142 1.131 0.467 RESID 142 (T): ----- 0.634 ----- -0.587 -1.235 1.400 RESID 143 (F): ----- 1.163 ----- -3.329 0.786 0.919 RESID 144 (Y): ----- 0.548 ----- 0.195 -0.261 0.743 RESID 145 (P): ----- -0.132 ----- -0.026 0.631 ----- RESID 146 (G): ----- ----- ----- -0.086 ----- ----- RESID 147 (K): ----- -0.385 ----- 0.430 0.739 -0.261 RESID 148 (G): ----- ----- ----- 1.391 ----- -0.216 RESID 149 (H): ----- -0.215 ----- 1.682 -2.549 -0.941 RESID 150 (T): ----- 0.053 ----- ----- 1.794 0.372 RESID 151 (E): ----- -0.832 ----- 1.002 0.840 0.860 RESID 152 (D): ----- -0.294 ----- 0.748 0.533 1.904 RESID 153 (N): ----- -0.137 ----- ----- 0.567 -1.286 RESID 154 (I): ----- 0.694 ----- 0.877 -0.257 0.166 RESID 155 (V): ----- 0.367 ----- -0.789 -0.004 0.627 RESID 156 (V): ----- 0.827 ----- -0.991 2.966 -0.081 RESID 157 (W): ----- 0.205 ----- -0.756 0.939 0.810 RESID 158 (L): ----- 0.482 ----- -0.504 -2.142 -0.282 RESID 159 (P): ----- -0.474 ----- 0.643 1.006 ----- RESID 160 (Q): ----- 0.043 ----- 0.337 -0.321 0.680 RESID 161 (Y): ----- 0.134 ----- ----- 3.532 -0.488 RESID 162 (N): ----- -0.317 ----- 0.670 -0.930 -0.530 RESID 163 (I): ----- 0.140 ----- -0.593 2.581 -1.031 RESID 164 (L): ----- -0.255 ----- -0.141 -0.343 -0.360 RESID 165 (V): ----- -0.351 ----- 2.255 -0.342 1.542 RESID 166 (G): ----- ----- ----- -0.440 ----- -0.111 RESID 167 (G): ----- ----- ----- 0.902 ----- -0.136 RESID 168 (C): ----- 0.285 ----- 0.157 1.930 -0.372 RESID 169 (L): ----- -0.559 ----- -0.780 1.587 -1.243 RESID 170 (V): ----- -0.001 ----- 0.426 2.173 -0.440 RESID 171 (K): ----- ----- ----- ----- ----- -0.066 RESID 172 (S): ----- -0.123 ----- 0.966 -0.622 -0.081 RESID 173 (T): ----- -1.181 ----- 0.863 -0.712 -0.261 RESID 174 (S): ----- 0.120 ----- -0.039 1.858 -0.929 RESID 175 (A): ----- 0.310 ----- 0.159 0.216 0.242 RESID 176 (K): ----- 0.172 ----- -0.693 -0.235 0.624 RESID 177 (D): ----- 0.034 ----- ----- 0.244 0.364 RESID 178 (L): ----- -0.254 ----- 0.490 0.268 -0.189 RESID 179 (G): ----- ----- ----- 1.529 ----- 1.070 RESID 180 (N): ----- 0.099 ----- 1.136 -0.481 ----- RESID 181 (V): ----- 0.270 ----- ----- 0.637 0.401 RESID 182 (A): ----- -0.015 ----- 1.751 -0.213 -0.087 RESID 183 (D): ----- 0.227 ----- -0.106 1.319 -0.642 RESID 184 (A): ----- -0.316 ----- 0.584 0.766 -0.011 RESID 185 (Y): ----- -0.150 ----- -0.032 0.657 0.416 RESID 186 (V): ----- 0.094 ----- 2.268 0.284 0.117 RESID 187 (N): ----- 0.180 ----- 0.304 -0.133 0.207 RESID 188 (E): ----- -0.044 ----- 2.071 1.014 -0.086 RESID 189 (W): ----- 0.155 ----- ----- 1.707 -0.652 RESID 190 (S): ----- -0.131 ----- 1.090 -0.555 0.472 RESID 191 (T): ----- -0.182 ----- 0.749 -0.062 -0.472 RESID 192 (S): ----- -0.128 ----- 1.596 -0.953 0.468 RESID 193 (I): ----- -0.133 ----- 1.550 -0.242 -0.131 RESID 194 (E): ----- 0.021 ----- 1.083 0.348 0.752 RESID 195 (N): ----- -0.123 ----- 0.543 -0.711 1.084 RESID 196 (V): ----- -0.402 ----- 2.606 -0.307 -0.137 RESID 197 (L): ----- -0.700 ----- 2.394 0.305 1.036 RESID 198 (K): ----- -0.346 ----- -0.020 0.378 0.171 RESID 199 (R): ----- -0.742 ----- 0.891 -1.345 -0.483 RESID 200 (Y): ----- 0.008 ----- -0.412 0.918 -0.638 RESID 201 (R): ----- 0.159 ----- -0.889 0.517 0.429 RESID 202 (N): ----- 0.391 ----- -0.961 0.874 0.346 RESID 203 (I): ----- -0.495 ----- 2.220 0.477 0.377 RESID 204 (N): ----- 0.430 ----- -0.360 -0.150 0.302 RESID 205 (A): ----- 0.171 ----- 0.033 0.071 -0.194 RESID 206 (V): ----- 0.369 ----- -0.829 0.155 0.246 RESID 207 (V): ----- 0.138 ----- ----- 1.804 -0.133 RESID 208 (P): ----- 0.117 ----- -0.502 0.302 ----- RESID 209 (G): ----- ----- ----- 1.963 ----- -1.054 RESID 210 (H): ----- -0.503 ----- 0.033 -1.898 0.348 RESID 211 (G): ----- ----- ----- -1.053 ----- 0.940 RESID 212 (E): ----- -0.246 ----- 2.760 -1.559 0.070 RESID 213 (V): ----- -0.094 ----- 0.175 0.253 -0.116 RESID 214 (G): ----- ----- ----- 0.353 ----- -1.154 RESID 215 (D): ----- 0.118 ----- -0.555 0.278 0.551 RESID 216 (K): ----- -0.213 ----- 1.490 0.666 -0.126 RESID 217 (G): ----- ----- ----- 0.742 ----- 1.216 RESID 218 (L): ----- 0.021 ----- 2.534 0.028 0.857 RESID 219 (L): ----- -0.021 ----- 1.629 -1.010 0.587 RESID 220 (L): ----- 0.057 ----- 0.429 -0.501 -0.586 RESID 221 (H): ----- 0.081 ----- -0.004 0.672 1.151 RESID 222 (T): ----- 0.653 ----- 2.125 0.082 0.035 RESID 223 (L): ----- -0.096 ----- 0.673 0.155 -0.258 RESID 224 (D): ----- -0.235 ----- 1.530 -0.584 0.159 RESID 225 (L): ----- -0.483 ----- 1.837 -0.736 -0.409 RESID 226 (L): ----- -0.685 ----- 1.546 0.520 -0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 242 Average Difference: -0.049 +/- 0.460 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: 1.353 ppm Count: 201 Average Difference: -0.526 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 201 Average Difference: -0.442 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 209 Average Difference: -0.170 +/- 0.646 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.650 -0.272 RESID 3 (K): CA 56.704 56.704 55.502 1.202 RESID 3 (K): CB 33.587 33.587 34.350 -0.763 RESID 4 (V): HA 4.166 4.166 4.486 -0.320 RESID 4 (V): CA 62.414 62.414 61.777 0.637 RESID 4 (V): CB 33.042 33.042 32.524 0.518 RESID 4 (V): H 8.207 8.207 8.339 -0.132 RESID 5 (E): HA 4.383 4.383 4.530 -0.147 RESID 5 (E): CA 56.474 56.474 56.603 -0.129 RESID 5 (E): CB 30.900 30.900 29.605 1.295 RESID 5 (E): H 8.496 8.496 8.676 -0.180 RESID 6 (K): HA 4.445 4.445 4.793 -0.348 RESID 6 (K): CA 56.320 56.320 55.895 0.425 RESID 6 (K): CB 33.430 33.430 34.168 -0.738 RESID 6 (K): H 8.362 8.362 8.209 0.153 RESID 7 (T): HA 4.306 4.306 4.260 0.046 RESID 7 (T): CA 63.537 63.537 63.540 -0.003 RESID 7 (T): CB 69.805 69.805 68.775 1.030 RESID 7 (T): H 8.335 8.335 8.411 -0.076 RESID 8 (V): HA 5.140 5.140 4.498 0.642 RESID 8 (V): CA 61.566 61.566 62.347 -0.781 RESID 8 (V): CB 35.132 35.132 32.881 2.251 RESID 8 (V): H 8.098 8.098 7.588 0.510 RESID 9 (I): HA 4.495 4.495 4.350 0.145 RESID 9 (I): CA 60.651 60.651 61.058 -0.407 RESID 9 (I): CB 40.509 40.509 38.958 1.551 RESID 9 (I): H 9.300 9.300 8.480 0.820 RESID 10 (K): HA 5.588 5.588 5.289 0.299 RESID 10 (K): CA 54.756 54.756 54.797 -0.041 RESID 10 (K): CB 37.276 37.276 33.821 3.455 RESID 10 (K): H 8.561 8.561 8.370 0.191 RESID 11 (N): HA 4.809 4.809 4.532 0.277 RESID 11 (N): CA 51.953 51.953 53.044 -1.091 RESID 11 (N): CB 37.993 37.993 38.769 -0.776 RESID 11 (N): H 8.456 8.456 8.206 0.250 RESID 12 (E): HA 4.081 4.081 3.981 0.100 RESID 12 (E): CA 60.495 60.495 58.913 1.582 RESID 12 (E): CB 29.771 29.771 29.293 0.478 RESID 12 (E): H 8.941 8.941 8.753 0.188 RESID 13 (T): HA 4.334 4.334 4.098 0.236 RESID 13 (T): CA 61.759 61.759 62.994 -1.235 RESID 13 (T): CB 69.748 69.748 68.947 0.801 RESID 13 (T): H 7.430 7.430 7.819 -0.389 RESID 14 (G): CA 46.433 46.433 45.497 0.936 RESID 14 (G): H 7.677 7.677 8.302 -0.625 RESID 15 (T): HA 4.211 4.211 4.256 -0.045 RESID 15 (T): CA 63.409 63.409 66.701 -3.292 RESID 15 (T): CB 70.287 70.287 69.634 0.653 RESID 15 (T): H 8.167 8.167 7.802 0.365 RESID 16 (I): HA 5.053 5.053 4.650 0.403 RESID 16 (I): CA 61.456 61.456 60.633 0.823 RESID 16 (I): CB 41.838 41.838 38.877 2.961 RESID 16 (I): H 7.895 7.895 8.341 -0.446 RESID 17 (S): HA 5.598 5.598 5.493 0.105 RESID 17 (S): CA 56.590 56.590 56.467 0.123 RESID 17 (S): CB 66.972 66.972 65.513 1.459 RESID 17 (S): H 9.156 9.156 8.360 0.796 RESID 18 (I): HA 5.890 5.890 4.991 0.899 RESID 18 (I): CA 59.634 59.634 60.123 -0.489 RESID 18 (I): CB 41.010 41.010 39.928 1.081 RESID 18 (I): H 9.435 9.435 8.558 0.877 RESID 19 (S): HA 5.660 5.660 4.717 0.943 RESID 19 (S): CA 56.536 56.536 56.444 0.092 RESID 19 (S): CB 65.969 65.969 64.388 1.581 RESID 19 (S): H 9.409 9.409 8.296 1.113 RESID 20 (Q): HA 2.935 2.935 3.126 -0.191 RESID 20 (Q): CA 58.551 58.551 55.608 2.943 RESID 20 (Q): CB 29.128 29.128 27.322 1.806 RESID 20 (Q): H 8.327 8.327 8.497 -0.170 RESID 21 (L): HA 4.499 4.499 3.911 0.588 RESID 21 (L): CA 56.534 56.534 56.819 -0.285 RESID 21 (L): CB 42.997 42.997 42.215 0.782 RESID 21 (L): H 8.612 8.612 8.418 0.194 RESID 22 (N): HA 4.477 4.477 4.627 -0.150 RESID 22 (N): CA 52.628 52.628 52.687 -0.059 RESID 22 (N): CB 39.604 39.604 39.637 -0.033 RESID 22 (N): H 8.268 8.268 7.356 0.912 RESID 23 (K): HA 3.970 3.970 4.473 -0.503 RESID 23 (K): CA 60.344 60.344 56.442 3.902 RESID 23 (K): CB 32.608 32.608 34.410 -1.802 RESID 24 (N): HA 5.211 5.211 4.992 0.219 RESID 24 (N): CA 54.380 54.380 53.166 1.214 RESID 24 (N): CB 40.912 40.912 41.547 -0.636 RESID 24 (N): H 8.328 8.328 7.960 0.368 RESID 25 (V): HA 4.871 4.871 5.223 -0.352 RESID 25 (V): CA 62.870 62.870 61.189 1.681 RESID 25 (V): CB 34.073 34.073 34.938 -0.865 RESID 25 (V): H 7.644 7.644 7.549 0.095 RESID 26 (W): HA 5.368 5.368 5.488 -0.120 RESID 26 (W): CA 55.723 55.723 55.561 0.162 RESID 26 (W): CB 31.218 31.218 33.272 -2.054 RESID 26 (W): H 9.500 9.500 9.400 0.100 RESID 27 (V): HA 4.840 4.840 4.620 0.220 RESID 27 (V): CA 61.989 61.989 61.428 0.561 RESID 27 (V): CB 34.414 34.414 33.040 1.374 RESID 27 (V): H 9.973 9.973 8.687 1.286 RESID 28 (H): HA 5.788 5.788 4.955 0.833 RESID 28 (H): CA 53.915 53.915 54.690 -0.775 RESID 28 (H): CB 33.116 33.116 29.917 3.199 RESID 28 (H): H 8.488 8.488 8.710 -0.222 RESID 29 (T): HA 6.038 6.038 4.832 1.206 RESID 29 (T): CA 61.685 61.685 61.202 0.483 RESID 29 (T): CB 73.018 73.018 69.558 3.459 RESID 29 (T): H 9.423 9.423 8.773 0.650 RESID 30 (E): HA 6.036 6.036 4.677 1.359 RESID 30 (E): CA 54.886 54.886 56.223 -1.337 RESID 30 (E): CB 34.190 34.190 30.718 3.472 RESID 30 (E): H 9.119 9.119 8.552 0.567 RESID 31 (L): HA 4.692 4.692 4.539 0.153 RESID 31 (L): CB 43.142 43.142 42.518 0.624 RESID 31 (L): H 8.889 8.889 8.046 0.843 RESID 32 (G): CA 43.240 43.240 43.811 -0.571 RESID 32 (G): H 8.195 8.195 8.329 -0.134 RESID 33 (S): HA 4.806 4.806 4.831 -0.025 RESID 33 (S): CA 57.066 57.066 57.783 -0.717 RESID 33 (S): CB 64.237 64.237 64.510 -0.273 RESID 33 (S): H 7.508 7.508 7.725 -0.217 RESID 34 (F): HA 4.717 4.717 4.820 -0.103 RESID 34 (F): CB 41.266 41.266 41.138 0.128 RESID 34 (F): H 8.610 8.610 9.028 -0.418 RESID 35 (N): HA 4.315 4.315 4.242 0.073 RESID 35 (N): CA 54.093 54.093 53.739 0.354 RESID 35 (N): CB 37.913 37.913 37.117 0.795 RESID 36 (G): CA 45.698 45.698 44.988 0.710 RESID 36 (G): H 8.419 8.419 8.458 -0.039 RESID 37 (E): HA 4.569 4.569 4.459 0.110 RESID 37 (E): CA 54.899 54.899 54.796 0.103 RESID 37 (E): CB 32.441 32.441 32.935 -0.494 RESID 37 (E): H 7.712 7.712 7.435 0.277 RESID 38 (A): HA 4.840 4.840 4.342 0.498 RESID 38 (A): CA 51.615 51.615 52.912 -1.297 RESID 38 (A): CB 19.302 19.302 19.419 -0.117 RESID 38 (A): H 8.450 8.450 8.598 -0.148 RESID 39 (V): HA 4.773 4.773 4.318 0.455 RESID 39 (V): CA 59.242 59.242 58.770 0.472 RESID 39 (V): CB 35.111 35.111 32.771 2.340 RESID 39 (V): H 8.557 8.557 7.975 0.582 RESID 40 (P): HA 5.589 5.589 4.905 0.684 RESID 40 (P): CA 62.680 62.680 62.773 -0.093 RESID 40 (P): CB 32.615 32.615 31.271 1.344 RESID 41 (S): HA 4.712 4.712 4.914 -0.202 RESID 41 (S): CB 64.367 64.367 64.092 0.275 RESID 41 (S): H 8.732 8.732 9.059 -0.327 RESID 42 (N): HA 6.349 6.349 4.482 1.867 RESID 42 (N): CA 51.326 51.326 52.678 -1.352 RESID 42 (N): CB 42.706 42.706 39.119 3.587 RESID 42 (N): H 8.725 8.725 8.121 0.604 RESID 43 (G): CA 44.288 44.288 44.784 -0.496 RESID 43 (G): H 8.642 8.642 7.904 0.738 RESID 44 (L): HA 5.740 5.740 5.077 0.663 RESID 44 (L): CA 53.296 53.296 55.435 -2.139 RESID 44 (L): CB 49.798 49.798 46.389 3.409 RESID 44 (L): H 9.024 9.024 7.974 1.050 RESID 45 (V): HA 4.545 4.545 4.902 -0.357 RESID 45 (V): CA 62.444 62.444 60.954 1.490 RESID 45 (V): CB 34.499 34.499 32.859 1.640 RESID 45 (V): H 10.013 10.013 9.122 0.891 RESID 46 (L): HA 5.130 5.130 4.709 0.421 RESID 46 (L): CA 53.133 53.133 53.711 -0.578 RESID 46 (L): CB 42.455 42.455 42.581 -0.126 RESID 46 (L): H 9.523 9.523 9.004 0.519 RESID 47 (N): HA 4.682 4.682 4.890 -0.208 RESID 47 (N): CB 38.256 38.256 38.579 -0.323 RESID 47 (N): H 8.831 8.831 8.435 0.396 RESID 48 (T): HA 5.189 5.189 4.739 0.450 RESID 48 (T): CA 60.329 60.329 60.575 -0.246 RESID 48 (T): CB 72.150 72.150 72.257 -0.107 RESID 48 (T): H 7.352 7.352 7.652 -0.300 RESID 49 (S): HA 4.292 4.292 4.537 -0.245 RESID 49 (S): CA 60.533 60.533 59.214 1.319 RESID 49 (S): CB 63.182 63.182 63.572 -0.390 RESID 50 (K): HA 4.700 4.700 4.300 0.400 RESID 50 (K): CB 33.619 33.619 33.181 0.438 RESID 50 (K): H 8.127 8.127 7.947 0.180 RESID 51 (G): CA 44.806 44.806 44.586 0.220 RESID 51 (G): H 7.289 7.289 7.599 -0.310 RESID 52 (L): HA 5.190 5.190 4.496 0.694 RESID 52 (L): CA 53.896 53.896 55.736 -1.839 RESID 52 (L): CB 44.343 44.343 43.348 0.995 RESID 52 (L): H 8.998 8.998 8.306 0.692 RESID 53 (V): HA 4.860 4.860 4.970 -0.110 RESID 53 (V): CA 60.094 60.094 60.905 -0.811 RESID 53 (V): CB 34.861 34.861 35.230 -0.369 RESID 53 (V): H 8.591 8.591 7.738 0.853 RESID 54 (L): HA 5.647 5.647 5.160 0.487 RESID 54 (L): CA 52.868 52.868 53.639 -0.771 RESID 54 (L): CB 44.037 44.037 45.007 -0.970 RESID 54 (L): H 8.559 8.559 7.803 0.756 RESID 55 (V): HA 4.390 4.390 4.032 0.358 RESID 55 (V): CA 64.281 64.281 63.248 1.033 RESID 55 (V): CB 31.585 31.585 30.350 1.235 RESID 55 (V): H 9.341 9.341 8.799 0.542 RESID 56 (D): HA 4.675 4.675 4.167 0.508 RESID 56 (D): CB 41.731 41.731 40.765 0.966 RESID 56 (D): H 9.284 9.284 8.645 0.639 RESID 57 (S): HA 4.371 4.371 4.412 -0.041 RESID 57 (S): CA 55.374 55.374 58.660 -3.286 RESID 57 (S): CB 66.187 66.187 64.166 2.021 RESID 57 (S): H 8.251 8.251 8.296 -0.045 RESID 58 (S): HA 4.428 4.428 4.749 -0.321 RESID 58 (S): CA 57.504 57.504 56.633 0.871 RESID 58 (S): CB 64.244 64.244 64.700 -0.456 RESID 58 (S): H 7.545 7.545 8.094 -0.549 RESID 59 (W): HA 4.227 4.227 4.670 -0.443 RESID 59 (W): CA 58.791 58.791 59.787 -0.996 RESID 59 (W): CB 31.680 31.680 30.043 1.637 RESID 59 (W): H 7.561 7.561 8.772 -1.211 RESID 60 (D): HA 4.608 4.608 5.031 -0.423 RESID 60 (D): CA 52.786 52.786 53.084 -0.298 RESID 60 (D): CB 42.867 42.867 44.487 -1.620 RESID 60 (D): H 7.319 7.319 7.998 -0.679 RESID 61 (D): HA 4.582 4.582 4.328 0.254 RESID 61 (D): CA 59.300 59.300 58.045 1.255 RESID 61 (D): CB 42.475 42.475 40.783 1.692 RESID 61 (D): H 8.803 8.803 9.032 -0.229 RESID 62 (K): HA 4.081 4.081 4.103 -0.022 RESID 62 (K): CA 60.465 60.465 59.162 1.303 RESID 62 (K): CB 32.361 32.361 32.264 0.097 RESID 62 (K): H 8.179 8.179 8.384 -0.205 RESID 63 (L): HA 4.210 4.210 4.241 -0.031 RESID 63 (L): CA 58.014 58.014 57.181 0.833 RESID 63 (L): CB 44.077 44.077 42.195 1.882 RESID 63 (L): H 9.535 9.535 7.794 1.741 RESID 64 (T): HA 4.248 4.248 3.791 0.457 RESID 64 (T): CA 67.957 67.957 66.492 1.465 RESID 64 (T): CB 68.699 68.699 68.462 0.237 RESID 64 (T): H 7.692 7.692 8.323 -0.631 RESID 65 (K): HA 3.676 3.676 3.852 -0.176 RESID 65 (K): CA 61.286 61.286 60.090 1.196 RESID 65 (K): CB 32.666 32.666 32.325 0.341 RESID 65 (K): H 8.615 8.615 8.203 0.412 RESID 66 (E): HA 4.041 4.041 4.120 -0.079 RESID 66 (E): CB 29.628 29.628 29.743 -0.115 RESID 66 (E): H 7.586 7.586 7.703 -0.117 RESID 67 (L): HA 4.026 4.026 4.320 -0.294 RESID 67 (L): CA 58.784 58.784 56.605 2.179 RESID 67 (L): CB 41.948 41.948 43.106 -1.158 RESID 67 (L): H 8.454 8.454 7.522 0.932 RESID 68 (I): HA 3.426 3.426 4.189 -0.763 RESID 68 (I): CA 65.687 65.687 63.533 2.154 RESID 68 (I): CB 37.808 37.808 38.517 -0.709 RESID 68 (I): H 8.314 8.314 7.920 0.394 RESID 69 (E): HA 4.041 4.041 4.223 -0.182 RESID 69 (E): CA 60.105 60.105 58.342 1.763 RESID 69 (E): CB 29.366 29.366 29.253 0.113 RESID 69 (E): H 8.324 8.324 8.349 -0.025 RESID 70 (M): HA 4.040 4.040 4.710 -0.670 RESID 70 (M): CA 60.006 60.006 57.655 2.351 RESID 70 (M): CB 34.116 34.116 34.608 -0.492 RESID 70 (M): H 8.369 8.369 7.580 0.789 RESID 71 (V): HA 3.993 3.993 4.228 -0.235 RESID 71 (V): CA 65.626 65.626 65.764 -0.139 RESID 71 (V): CB 31.191 31.191 31.351 -0.160 RESID 71 (V): H 8.440 8.440 7.505 0.935 RESID 72 (E): HA 4.503 4.503 4.444 0.059 RESID 72 (E): CA 60.433 60.433 58.535 1.898 RESID 72 (E): CB 29.017 29.017 28.914 0.103 RESID 72 (E): H 8.811 8.811 8.006 0.805 RESID 74 (K): HA 3.922 3.922 4.101 -0.179 RESID 74 (K): CA 58.588 58.588 58.400 0.188 RESID 74 (K): CB 31.709 31.709 32.510 -0.801 RESID 74 (K): H 7.687 7.687 7.732 -0.045 RESID 75 (F): HA 4.440 4.440 4.386 0.054 RESID 75 (F): CA 58.772 58.772 58.781 -0.009 RESID 75 (F): CB 39.379 39.379 39.652 -0.273 RESID 75 (F): H 8.127 8.127 7.962 0.165 RESID 76 (Q): HA 3.957 3.957 3.915 0.042 RESID 76 (Q): CA 56.795 56.795 57.208 -0.413 RESID 76 (Q): CB 26.072 26.072 26.382 -0.310 RESID 76 (Q): H 7.769 7.769 8.310 -0.541 RESID 77 (K): HA 4.574 4.574 4.655 -0.081 RESID 77 (K): CA 54.931 54.931 54.237 0.694 RESID 77 (K): CB 37.867 37.867 34.913 2.954 RESID 77 (K): H 7.503 7.503 7.561 -0.058 RESID 78 (R): HA 4.524 4.524 4.614 -0.090 RESID 78 (R): CA 54.593 54.593 55.663 -1.071 RESID 78 (R): CB 31.957 31.957 31.060 0.897 RESID 78 (R): H 8.090 8.090 8.519 -0.429 RESID 79 (V): HA 4.552 4.552 4.012 0.540 RESID 79 (V): CA 62.491 62.491 63.117 -0.626 RESID 79 (V): CB 31.697 31.697 31.661 0.036 RESID 79 (V): H 10.154 10.154 8.654 1.500 RESID 80 (T): HA 4.604 4.604 4.644 -0.040 RESID 80 (T): CA 62.781 62.781 61.415 1.366 RESID 80 (T): CB 69.455 69.455 70.130 -0.675 RESID 80 (T): H 9.008 9.008 8.325 0.683 RESID 81 (D): HA 5.777 5.777 5.409 0.368 RESID 81 (D): CA 53.369 53.369 53.976 -0.607 RESID 81 (D): CB 47.963 47.963 45.377 2.586 RESID 81 (D): H 7.196 7.196 7.559 -0.363 RESID 82 (V): HA 5.518 5.518 4.333 1.185 RESID 82 (V): CA 59.651 59.651 61.213 -1.562 RESID 82 (V): CB 36.546 36.546 36.202 0.344 RESID 82 (V): H 9.421 9.421 9.105 0.316 RESID 83 (I): HA 4.460 4.460 4.460 0.000 RESID 83 (I): CA 61.120 61.120 61.297 -0.178 RESID 83 (I): CB 40.865 40.865 39.043 1.822 RESID 83 (I): H 8.866 8.866 8.084 0.782 RESID 84 (I): HA 5.032 5.032 4.429 0.603 RESID 84 (I): CA 58.584 58.584 59.249 -0.665 RESID 84 (I): CB 37.842 37.842 37.934 -0.092 RESID 84 (I): H 8.715 8.715 8.664 0.051 RESID 85 (T): HA 4.403 4.403 4.265 0.138 RESID 85 (T): CA 64.356 64.356 62.574 1.782 RESID 85 (T): CB 69.979 69.979 69.910 0.069 RESID 85 (T): H 11.063 11.063 8.637 2.426 RESID 86 (H): HA 4.702 4.702 5.244 -0.542 RESID 86 (H): CB 28.009 28.009 32.195 -4.186 RESID 87 (A): HA 4.349 4.349 4.424 -0.075 RESID 87 (A): CA 51.960 51.960 51.526 0.434 RESID 87 (A): CB 17.679 17.679 18.232 -0.553 RESID 87 (A): H 8.799 8.799 8.374 0.425 RESID 88 (H): HA 5.411 5.411 4.638 0.773 RESID 88 (H): CA 52.906 52.906 55.068 -2.162 RESID 88 (H): CB 36.401 36.401 34.118 2.283 RESID 88 (H): H 6.125 6.125 7.766 -1.641 RESID 89 (A): HA 3.785 3.785 4.087 -0.302 RESID 89 (A): CA 56.391 56.391 54.978 1.413 RESID 89 (A): CB 20.186 20.186 19.451 0.735 RESID 90 (D): HA 2.755 2.755 3.810 -1.055 RESID 90 (D): CA 56.120 56.120 53.956 2.164 RESID 90 (D): CB 34.965 34.965 39.891 -4.926 RESID 90 (D): H 8.595 8.595 8.414 0.181 RESID 91 (R): HA 3.955 3.955 4.699 -0.744 RESID 91 (R): CA 54.973 54.973 56.120 -1.147 RESID 91 (R): CB 33.670 33.670 32.768 0.902 RESID 91 (R): H 6.699 6.699 7.836 -1.137 RESID 92 (I): HA 3.946 3.946 4.654 -0.708 RESID 92 (I): CA 61.175 61.175 59.743 1.432 RESID 92 (I): CB 42.947 42.947 36.603 6.344 RESID 92 (I): H 7.609 7.609 7.604 0.005 RESID 93 (G): CA 47.620 47.620 47.648 -0.028 RESID 93 (G): H 8.290 8.290 7.738 0.552 RESID 94 (G): CA 44.662 44.662 43.746 0.916 RESID 94 (G): H 7.264 7.264 7.586 -0.322 RESID 95 (I): HA 3.922 3.922 3.731 0.191 RESID 95 (I): CA 64.048 64.048 63.819 0.229 RESID 95 (I): CB 38.544 38.544 38.327 0.217 RESID 95 (I): H 8.144 8.144 8.225 -0.081 RESID 96 (K): HA 3.937 3.937 4.056 -0.119 RESID 96 (K): CA 61.586 61.586 59.205 2.381 RESID 96 (K): CB 31.783 31.783 32.095 -0.312 RESID 96 (K): H 9.235 9.235 8.578 0.657 RESID 97 (T): HA 3.836 3.836 4.308 -0.472 RESID 97 (T): CA 67.649 67.649 64.587 3.062 RESID 97 (T): CB 68.340 68.340 69.347 -1.007 RESID 97 (T): H 7.922 7.922 7.971 -0.049 RESID 98 (L): HA 3.797 3.797 4.331 -0.534 RESID 98 (L): CA 58.337 58.337 56.787 1.550 RESID 98 (L): CB 39.572 39.572 41.871 -2.299 RESID 98 (L): H 7.707 7.707 8.023 -0.316 RESID 99 (K): HA 4.090 4.090 4.390 -0.300 RESID 99 (K): H 8.288 8.288 8.042 0.246 RESID 100 (E): HA 4.091 4.091 4.398 -0.307 RESID 100 (E): CA 59.684 59.684 57.375 2.309 RESID 100 (E): CB 29.818 29.818 30.680 -0.862 RESID 100 (E): H 8.482 8.482 8.080 0.402 RESID 101 (R): HA 4.413 4.413 4.422 -0.009 RESID 101 (R): CA 55.872 55.872 57.027 -1.155 RESID 101 (R): CB 31.812 31.812 31.468 0.344 RESID 101 (R): H 7.492 7.492 7.882 -0.390 RESID 102 (G): CA 46.580 46.580 44.858 1.722 RESID 102 (G): H 7.870 7.870 7.815 0.055 RESID 103 (I): HA 3.591 3.591 4.298 -0.707 RESID 103 (I): CA 61.687 61.687 60.251 1.437 RESID 103 (I): CB 38.605 38.605 39.146 -0.541 RESID 103 (I): H 8.077 8.077 8.418 -0.341 RESID 104 (K): HA 3.982 3.982 4.330 -0.348 RESID 104 (K): CA 57.339 57.339 55.195 2.144 RESID 104 (K): CB 33.325 33.325 33.123 0.202 RESID 104 (K): H 7.430 7.430 8.315 -0.885 RESID 105 (A): HA 4.940 4.940 4.943 -0.003 RESID 105 (A): CA 49.531 49.531 50.509 -0.978 RESID 105 (A): CB 18.313 18.313 19.198 -0.885 RESID 105 (A): H 8.607 8.607 8.770 -0.163 RESID 106 (H): HA 5.099 5.099 4.525 0.574 RESID 106 (H): CA 56.337 56.337 56.748 -0.410 RESID 106 (H): CB 29.845 29.845 30.975 -1.130 RESID 106 (H): H 9.275 9.275 8.702 0.573 RESID 107 (S): HA 4.984 4.984 4.648 0.336 RESID 107 (S): CA 58.758 58.758 57.911 0.847 RESID 107 (S): CB 67.454 67.454 65.522 1.932 RESID 107 (S): H 8.499 8.499 8.416 0.083 RESID 108 (T): HA 4.884 4.884 4.672 0.212 RESID 108 (T): CA 62.078 62.078 60.666 1.412 RESID 108 (T): CB 70.692 70.692 70.006 0.686 RESID 108 (T): H 10.133 10.133 8.123 2.010 RESID 109 (A): HA 4.142 4.142 4.088 0.054 RESID 109 (A): CA 56.112 56.112 54.858 1.254 RESID 109 (A): CB 18.161 18.161 18.477 -0.316 RESID 109 (A): H 9.023 9.023 8.617 0.406 RESID 110 (L): HA 4.214 4.214 4.058 0.156 RESID 110 (L): CA 58.030 58.030 57.649 0.381 RESID 110 (L): CB 41.126 41.126 41.867 -0.742 RESID 110 (L): H 8.186 8.186 8.086 0.100 RESID 111 (T): HA 4.072 4.072 4.172 -0.100 RESID 111 (T): CA 66.640 66.640 65.773 0.867 RESID 111 (T): CB 67.838 67.838 68.628 -0.790 RESID 111 (T): H 8.100 8.100 7.500 0.600 RESID 112 (A): HA 3.830 3.830 4.519 -0.689 RESID 112 (A): CA 56.145 56.145 52.260 3.885 RESID 112 (A): CB 17.510 17.510 18.642 -1.132 RESID 112 (A): H 7.431 7.431 7.352 0.079 RESID 113 (E): HA 4.080 4.080 4.372 -0.292 RESID 113 (E): CA 59.571 59.571 56.926 2.645 RESID 113 (E): CB 29.823 29.823 30.832 -1.009 RESID 113 (E): H 7.959 7.959 8.303 -0.344 RESID 114 (L): HA 4.059 4.059 4.708 -0.649 RESID 114 (L): CA 58.025 58.025 54.959 3.066 RESID 114 (L): CB 41.384 41.384 41.328 0.056 RESID 114 (L): H 8.502 8.502 7.602 0.900 RESID 115 (A): HA 4.081 4.081 4.205 -0.124 RESID 115 (A): CA 56.410 56.410 55.036 1.374 RESID 115 (A): CB 18.856 18.856 18.475 0.381 RESID 115 (A): H 8.825 8.825 7.978 0.847 RESID 116 (K): HA 4.341 4.341 4.371 -0.030 RESID 116 (K): CA 59.528 59.528 58.595 0.933 RESID 116 (K): CB 32.562 32.562 31.916 0.646 RESID 116 (K): H 7.623 7.623 8.190 -0.567 RESID 117 (K): HA 4.093 4.093 4.098 -0.005 RESID 117 (K): CA 59.476 59.476 58.489 0.987 RESID 117 (K): CB 32.736 32.736 31.812 0.924 RESID 117 (K): H 8.064 8.064 8.099 -0.035 RESID 118 (N): HA 4.885 4.885 4.688 0.197 RESID 118 (N): CA 53.574 53.574 53.707 -0.133 RESID 118 (N): CB 39.801 39.801 39.799 0.002 RESID 118 (N): H 7.952 7.952 7.820 0.132 RESID 119 (G): CA 46.203 46.203 44.708 1.495 RESID 119 (G): H 7.761 7.761 7.536 0.225 RESID 120 (Y): HA 4.813 4.813 4.760 0.053 RESID 120 (Y): CA 57.818 57.818 56.904 0.914 RESID 120 (Y): CB 40.701 40.701 39.561 1.140 RESID 120 (Y): H 8.246 8.246 8.033 0.213 RESID 121 (E): HA 4.141 4.141 4.164 -0.023 RESID 121 (E): CA 57.223 57.223 56.052 1.171 RESID 121 (E): CB 30.552 30.552 30.382 0.170 RESID 121 (E): H 7.984 7.984 8.921 -0.937 RESID 122 (E): HA 4.383 4.383 4.607 -0.224 RESID 122 (E): CA 55.488 55.488 53.904 1.584 RESID 122 (E): CB 31.831 31.831 29.286 2.545 RESID 122 (E): H 8.252 8.252 8.590 -0.338 RESID 123 (P): HA 4.736 4.736 4.390 0.346 RESID 123 (P): CB 31.276 31.276 33.001 -1.725 RESID 124 (L): HA 3.992 3.992 3.950 0.042 RESID 124 (L): CA 58.045 58.045 56.418 1.627 RESID 124 (L): CB 44.224 44.224 42.067 2.157 RESID 124 (L): H 8.782 8.782 8.280 0.502 RESID 125 (G): CA 47.343 47.343 46.140 1.203 RESID 125 (G): H 7.380 7.380 8.137 -0.757 RESID 126 (D): HA 4.453 4.453 4.755 -0.302 RESID 126 (D): CA 54.623 54.623 53.309 1.314 RESID 126 (D): CB 40.482 40.482 40.176 0.306 RESID 126 (D): H 9.730 9.730 7.966 1.764 RESID 127 (L): HA 4.394 4.394 4.741 -0.347 RESID 127 (L): CA 54.980 54.980 53.515 1.465 RESID 127 (L): CB 41.331 41.331 44.608 -3.277 RESID 127 (L): H 8.495 8.495 7.544 0.951 RESID 128 (Q): HA 4.523 4.523 4.592 -0.069 RESID 128 (Q): CA 54.631 54.631 55.312 -0.681 RESID 128 (Q): CB 29.933 29.933 30.022 -0.089 RESID 128 (Q): H 7.918 7.918 8.486 -0.568 RESID 129 (T): HA 4.411 4.411 4.106 0.305 RESID 129 (T): CA 68.993 68.993 66.775 2.218 RESID 129 (T): CB 67.810 67.810 68.696 -0.886 RESID 129 (T): H 8.406 8.406 8.182 0.224 RESID 130 (V): HA 5.127 5.127 4.406 0.721 RESID 130 (V): CA 62.323 62.323 61.332 0.991 RESID 130 (V): CB 34.776 34.776 32.780 1.996 RESID 130 (V): H 7.544 7.544 7.869 -0.325 RESID 131 (T): HA 4.699 4.699 4.665 0.034 RESID 131 (T): CB 71.610 71.610 71.422 0.188 RESID 131 (T): H 8.658 8.658 7.888 0.769 RESID 132 (N): HA 5.386 5.386 4.888 0.498 RESID 132 (N): CA 53.824 53.824 52.679 1.145 RESID 132 (N): CB 41.101 41.101 40.740 0.361 RESID 132 (N): H 8.973 8.973 8.453 0.520 RESID 133 (L): HA 4.505 4.505 4.537 -0.032 RESID 133 (L): CA 53.926 53.926 53.400 0.526 RESID 133 (L): CB 45.807 45.807 44.773 1.034 RESID 133 (L): H 9.203 9.203 8.671 0.532 RESID 134 (K): HA 4.791 4.791 4.450 0.341 RESID 134 (K): CA 55.768 55.768 55.629 0.139 RESID 134 (K): CB 35.159 35.159 34.035 1.124 RESID 134 (K): H 8.014 8.014 7.977 0.037 RESID 135 (F): HA 4.815 4.815 4.776 0.039 RESID 135 (F): CA 55.734 55.734 56.470 -0.736 RESID 135 (F): CB 41.083 41.083 39.028 2.055 RESID 135 (F): H 8.700 8.700 8.565 0.135 RESID 136 (G): CA 47.889 47.889 45.147 2.742 RESID 136 (G): H 8.844 8.844 8.330 0.514 RESID 137 (N): HA 4.710 4.710 4.407 0.303 RESID 137 (N): CB 38.567 38.567 38.422 0.145 RESID 138 (M): HA 5.112 5.112 4.691 0.421 RESID 138 (M): CA 55.276 55.276 54.111 1.165 RESID 138 (M): CB 34.375 34.375 33.468 0.907 RESID 138 (M): H 8.281 8.281 7.844 0.437 RESID 139 (K): HA 4.757 4.757 4.784 -0.027 RESID 139 (K): CB 35.153 35.153 33.086 2.067 RESID 139 (K): H 7.912 7.912 8.473 -0.561 RESID 140 (V): HA 4.673 4.673 4.495 0.178 RESID 140 (V): CB 36.675 36.675 34.572 2.103 RESID 140 (V): H 8.641 8.641 8.428 0.213 RESID 141 (E): HA 5.797 5.797 5.265 0.532 RESID 141 (E): CA 54.443 54.443 54.234 0.209 RESID 141 (E): CB 34.480 34.480 33.150 1.331 RESID 141 (E): H 9.505 9.505 9.029 0.476 RESID 142 (T): HA 5.456 5.456 4.522 0.934 RESID 142 (T): CA 60.767 60.767 61.605 -0.839 RESID 142 (T): CB 69.189 69.189 70.130 -0.941 RESID 142 (T): H 9.574 9.574 8.313 1.261 RESID 143 (F): HA 6.015 6.015 4.849 1.166 RESID 143 (F): CA 54.928 54.928 57.999 -3.071 RESID 143 (F): CB 43.210 43.210 41.704 1.506 RESID 143 (F): H 8.716 8.716 8.188 0.528 RESID 144 (Y): HA 5.259 5.259 4.714 0.545 RESID 144 (Y): CA 53.578 53.578 53.274 0.304 RESID 144 (Y): CB 38.782 38.782 38.940 -0.158 RESID 144 (Y): H 8.822 8.822 8.141 0.681 RESID 145 (P): HA 3.721 3.721 3.816 -0.095 RESID 145 (P): CA 62.689 62.689 62.701 -0.012 RESID 145 (P): CB 32.733 32.733 32.053 0.680 RESID 146 (G): CA 43.650 43.650 43.803 -0.152 RESID 147 (K): HA 4.046 4.046 4.438 -0.392 RESID 147 (K): CA 56.338 56.338 56.027 0.311 RESID 147 (K): CB 34.464 34.464 33.361 1.103 RESID 147 (K): H 7.888 7.888 8.100 -0.212 RESID 148 (G): CA 47.784 47.784 46.266 1.518 RESID 148 (G): H 7.902 7.902 8.105 -0.203 RESID 149 (H): HA 3.054 3.054 3.235 -0.181 RESID 149 (H): CA 59.464 59.464 57.787 1.677 RESID 149 (H): CB 27.613 27.613 30.231 -2.618 RESID 149 (H): H 6.713 6.713 7.649 -0.936 RESID 150 (T): HA 4.663 4.663 4.609 0.054 RESID 150 (T): CB 73.401 73.401 71.265 2.136 RESID 150 (T): H 7.394 7.394 7.083 0.311 RESID 151 (E): HA 3.529 3.529 4.328 -0.799 RESID 151 (E): CA 58.556 58.556 57.864 0.692 RESID 151 (E): CB 30.848 30.848 29.769 1.079 RESID 151 (E): H 9.758 9.758 8.897 0.861 RESID 152 (D): HA 4.467 4.467 4.605 -0.138 RESID 152 (D): CA 53.927 53.927 53.081 0.846 RESID 152 (D): CB 42.095 42.095 40.759 1.336 RESID 152 (D): H 9.582 9.582 7.700 1.882 RESID 153 (N): HA 4.685 4.685 4.733 -0.048 RESID 153 (N): CB 39.479 39.479 39.140 0.339 RESID 153 (N): H 6.489 6.489 7.530 -1.041 RESID 154 (I): HA 5.409 5.409 4.632 0.777 RESID 154 (I): CA 60.070 60.070 59.361 0.709 RESID 154 (I): CB 42.288 42.288 42.604 -0.316 RESID 154 (I): H 8.274 8.274 8.071 0.203 RESID 155 (V): HA 5.109 5.109 4.752 0.357 RESID 155 (V): CA 59.161 59.161 60.324 -1.163 RESID 155 (V): CB 33.993 33.993 34.075 -0.082 RESID 155 (V): H 9.170 9.170 8.537 0.633 RESID 156 (V): HA 5.128 5.128 4.239 0.889 RESID 156 (V): CA 61.281 61.281 63.081 -1.800 RESID 156 (V): CB 35.034 35.034 32.242 2.792 RESID 156 (V): H 7.945 7.945 8.216 -0.271 RESID 157 (W): HA 5.538 5.538 5.333 0.205 RESID 157 (W): CA 54.631 54.631 55.374 -0.743 RESID 157 (W): CB 34.499 34.499 33.541 0.958 RESID 157 (W): H 10.210 10.210 9.331 0.879 RESID 158 (L): HA 5.175 5.175 4.682 0.493 RESID 158 (L): CA 50.707 50.707 51.241 -0.534 RESID 158 (L): CB 41.517 41.517 43.643 -2.126 RESID 158 (L): H 7.972 7.972 8.453 -0.481 RESID 159 (P): HA 3.677 3.677 4.126 -0.449 RESID 159 (P): CA 64.344 64.344 63.706 0.638 RESID 159 (P): CB 32.898 32.898 31.861 1.037 RESID 160 (Q): HA 3.935 3.935 3.894 0.041 RESID 160 (Q): CA 57.495 57.495 57.122 0.373 RESID 160 (Q): CB 28.617 28.617 28.786 -0.169 RESID 160 (Q): H 8.800 8.800 8.158 0.642 RESID 161 (Y): HA 4.698 4.698 4.556 0.142 RESID 161 (Y): CB 42.442 42.442 38.979 3.463 RESID 161 (Y): H 6.788 6.788 7.279 -0.491 RESID 162 (N): HA 3.369 3.369 3.670 -0.301 RESID 162 (N): CA 55.070 55.070 54.384 0.686 RESID 162 (N): CB 36.210 36.210 37.116 -0.906 RESID 162 (N): H 7.515 7.515 8.022 -0.507 RESID 163 (I): HA 4.525 4.525 4.505 0.020 RESID 163 (I): CA 60.702 60.702 61.302 -0.600 RESID 163 (I): CB 41.734 41.734 39.492 2.242 RESID 163 (I): H 6.222 6.222 7.240 -1.018 RESID 164 (L): HA 5.318 5.318 5.536 -0.218 RESID 164 (L): CA 52.946 52.946 53.144 -0.198 RESID 164 (L): CB 46.438 46.438 46.934 -0.496 RESID 164 (L): H 8.891 8.891 9.071 -0.180 RESID 165 (V): HA 4.307 4.307 4.619 -0.312 RESID 165 (V): CA 62.304 62.304 61.362 0.942 RESID 165 (V): CB 30.070 30.070 30.880 -0.810 RESID 165 (V): H 10.410 10.410 8.904 1.506 RESID 166 (G): CA 46.043 46.043 46.189 -0.146 RESID 166 (G): H 8.498 8.498 8.831 -0.333 RESID 167 (G): CA 45.572 45.572 44.611 0.961 RESID 167 (G): H 7.850 7.850 8.039 -0.189 RESID 168 (C): HA 4.390 4.390 4.059 0.331 RESID 168 (C): CA 62.028 62.028 61.514 0.514 RESID 168 (C): CB 27.570 27.570 25.655 1.915 RESID 168 (C): H 8.294 8.294 8.636 -0.342 RESID 169 (L): HA 3.938 3.938 4.516 -0.578 RESID 169 (L): CA 56.617 56.617 57.562 -0.945 RESID 169 (L): CB 44.233 44.233 42.566 1.667 RESID 169 (L): H 6.691 6.691 7.987 -1.296 RESID 170 (V): HA 4.458 4.458 4.443 0.015 RESID 170 (V): CA 60.979 60.979 60.365 0.614 RESID 170 (V): CB 34.100 34.100 31.611 2.489 RESID 170 (V): H 7.590 7.590 7.702 -0.112 RESID 171 (K): H 8.497 8.497 8.166 0.331 RESID 172 (S): HA 4.545 4.545 4.589 -0.044 RESID 172 (S): CA 58.000 58.000 56.359 1.641 RESID 172 (S): CB 64.511 64.511 65.444 -0.933 RESID 172 (S): H 8.291 8.291 8.082 0.208 RESID 173 (T): HA 3.161 3.161 4.457 -1.296 RESID 173 (T): CA 65.228 65.228 64.551 0.677 RESID 173 (T): CB 68.382 68.382 68.995 -0.613 RESID 173 (T): H 8.340 8.340 8.516 -0.176 RESID 174 (S): HA 4.307 4.307 4.190 0.117 RESID 174 (S): CA 59.126 59.126 58.882 0.244 RESID 174 (S): CB 63.675 63.675 63.057 0.618 RESID 174 (S): H 7.940 7.940 8.923 -0.983 RESID 175 (A): HA 4.521 4.521 4.337 0.184 RESID 175 (A): CA 52.975 52.975 52.719 0.256 RESID 175 (A): CB 19.955 19.955 19.659 0.296 RESID 175 (A): H 7.733 7.733 7.563 0.170 RESID 176 (K): HA 4.581 4.581 4.472 0.109 RESID 176 (K): CA 55.233 55.233 56.770 -1.537 RESID 176 (K): CB 33.382 33.382 33.847 -0.465 RESID 176 (K): H 8.903 8.903 8.486 0.417 RESID 177 (D): HA 4.684 4.684 4.612 0.073 RESID 177 (D): CB 43.202 43.202 42.673 0.529 RESID 177 (D): H 7.858 7.858 7.629 0.229 RESID 178 (L): HA 3.985 3.985 4.141 -0.156 RESID 178 (L): CA 56.328 56.328 55.995 0.333 RESID 178 (L): CB 42.563 42.563 42.200 0.363 RESID 178 (L): H 8.430 8.430 8.512 -0.082 RESID 179 (G): CA 45.711 45.711 44.922 0.789 RESID 179 (G): H 8.880 8.880 7.910 0.970 RESID 180 (N): HA 4.772 4.772 4.494 0.278 RESID 180 (N): CA 54.360 54.360 53.524 0.836 RESID 180 (N): CB 38.302 38.302 38.796 -0.494 RESID 181 (V): HA 4.706 4.706 4.520 0.186 RESID 181 (V): CB 31.764 31.764 31.549 0.215 RESID 181 (V): H 8.776 8.776 8.280 0.496 RESID 182 (A): HA 4.138 4.138 4.080 0.058 RESID 182 (A): CA 56.081 56.081 54.409 1.672 RESID 182 (A): CB 18.661 18.661 18.473 0.188 RESID 182 (A): H 8.170 8.170 8.087 0.083 RESID 183 (D): HA 4.941 4.941 4.424 0.517 RESID 183 (D): CA 53.039 53.039 53.884 -0.845 RESID 183 (D): CB 42.226 42.226 40.618 1.608 RESID 183 (D): H 7.837 7.837 8.324 -0.487 RESID 184 (A): HA 4.356 4.356 4.109 0.247 RESID 184 (A): CA 51.689 51.689 50.557 1.132 RESID 184 (A): CB 22.565 22.565 21.846 0.719 RESID 184 (A): H 6.954 6.954 6.964 -0.010 RESID 185 (Y): HA 4.599 4.599 4.752 -0.153 RESID 185 (Y): CA 57.120 57.120 57.245 -0.125 RESID 185 (Y): CB 38.673 38.673 37.860 0.813 RESID 185 (Y): H 8.883 8.883 8.242 0.641 RESID 186 (V): HA 4.099 4.099 4.038 0.061 RESID 186 (V): CA 67.481 67.481 65.961 1.520 RESID 186 (V): CB 31.929 31.929 31.748 0.181 RESID 186 (V): H 8.659 8.659 8.597 0.062 RESID 187 (N): HA 4.780 4.780 4.576 0.204 RESID 187 (N): CA 55.924 55.924 55.906 0.018 RESID 187 (N): CB 38.271 38.271 38.479 -0.208 RESID 187 (N): H 8.861 8.861 8.571 0.290 RESID 188 (E): HA 4.504 4.504 4.609 -0.105 RESID 188 (E): CA 58.248 58.248 56.457 1.791 RESID 188 (E): CB 31.277 31.277 30.519 0.758 RESID 188 (E): H 7.894 7.894 8.277 -0.383 RESID 189 (W): HA 4.717 4.717 4.588 0.129 RESID 189 (W): CB 31.079 31.079 29.420 1.659 RESID 189 (W): H 7.922 7.922 8.795 -0.873 RESID 190 (S): HA 4.002 4.002 4.173 -0.171 RESID 190 (S): CA 62.411 62.411 61.766 0.645 RESID 190 (S): CB 62.212 62.212 62.414 -0.202 RESID 190 (S): H 8.582 8.582 8.197 0.385 RESID 191 (T): HA 4.016 4.016 4.201 -0.185 RESID 191 (T): CA 66.619 66.619 66.099 0.520 RESID 191 (T): CB 68.763 68.763 68.578 0.185 RESID 191 (T): H 7.603 7.603 8.017 -0.414 RESID 192 (S): HA 4.230 4.230 4.369 -0.139 RESID 192 (S): CA 62.522 62.522 60.959 1.563 RESID 192 (S): CB 62.300 62.300 63.279 -0.979 RESID 192 (S): H 8.461 8.461 8.006 0.455 RESID 193 (I): HA 3.731 3.731 3.873 -0.142 RESID 193 (I): CA 64.669 64.669 63.191 1.478 RESID 193 (I): CB 36.122 36.122 36.366 -0.244 RESID 193 (I): H 8.164 8.164 8.385 -0.221 RESID 194 (E): HA 4.049 4.049 4.021 0.028 RESID 194 (E): CA 60.830 60.830 59.681 1.149 RESID 194 (E): CB 29.302 29.302 28.954 0.348 RESID 194 (E): H 8.631 8.631 7.881 0.750 RESID 195 (N): HA 4.542 4.542 4.662 -0.120 RESID 195 (N): CA 55.906 55.906 55.419 0.487 RESID 195 (N): CB 37.672 37.672 38.337 -0.665 RESID 195 (N): H 8.655 8.655 7.530 1.125 RESID 196 (V): HA 3.591 3.591 4.025 -0.434 RESID 196 (V): CA 67.745 67.745 65.096 2.649 RESID 196 (V): CB 31.762 31.762 31.813 -0.051 RESID 196 (V): H 7.733 7.733 7.980 -0.247 RESID 197 (L): HA 4.000 4.000 4.790 -0.790 RESID 197 (L): CA 57.727 57.727 56.222 1.505 RESID 197 (L): CB 42.667 42.667 42.077 0.590 RESID 197 (L): H 8.166 8.166 7.186 0.980 RESID 198 (K): HA 3.946 3.946 4.348 -0.402 RESID 198 (K): CA 58.239 58.239 57.545 0.694 RESID 198 (K): CB 33.405 33.405 33.287 0.118 RESID 198 (K): H 8.015 8.015 7.728 0.287 RESID 199 (R): HA 3.613 3.613 4.394 -0.781 RESID 199 (R): CA 58.809 58.809 57.834 0.975 RESID 199 (R): CB 30.691 30.691 32.437 -1.746 RESID 199 (R): H 7.088 7.088 7.654 -0.566 RESID 200 (Y): HA 4.414 4.414 4.242 0.172 RESID 200 (Y): CA 55.158 55.158 56.234 -1.076 RESID 200 (Y): CB 36.936 36.936 37.598 -0.662 RESID 200 (Y): H 7.236 7.236 7.530 -0.294 RESID 201 (R): HA 4.256 4.256 4.047 0.209 RESID 201 (R): CA 57.356 57.356 57.931 -0.575 RESID 201 (R): CB 30.966 30.966 29.648 1.319 RESID 201 (R): H 7.847 7.847 8.033 -0.186 RESID 202 (N): HA 4.965 4.965 4.602 0.363 RESID 202 (N): CA 52.781 52.781 53.881 -1.100 RESID 202 (N): CB 38.880 38.880 38.029 0.852 RESID 202 (N): H 8.518 8.518 8.205 0.313 RESID 203 (I): HA 4.075 4.075 4.633 -0.558 RESID 203 (I): CA 63.082 63.082 60.681 2.401 RESID 203 (I): CB 41.373 41.373 40.878 0.495 RESID 203 (I): H 8.216 8.216 7.916 0.300 RESID 204 (N): HA 5.117 5.117 4.652 0.465 RESID 204 (N): CA 54.624 54.624 54.367 0.257 RESID 204 (N): CB 40.022 40.022 40.290 -0.268 RESID 204 (N): H 9.379 9.379 9.021 0.358 RESID 205 (A): HA 4.989 4.989 4.692 0.297 RESID 205 (A): CA 51.751 51.751 52.087 -0.335 RESID 205 (A): CB 22.065 22.065 21.246 0.819 RESID 205 (A): H 7.410 7.410 7.556 -0.146 RESID 206 (V): HA 5.295 5.295 4.962 0.333 RESID 206 (V): CA 60.433 60.433 61.316 -0.883 RESID 206 (V): CB 34.781 34.781 34.159 0.622 RESID 206 (V): H 8.749 8.749 8.560 0.189 RESID 207 (V): HA 4.614 4.614 4.495 0.119 RESID 207 (V): CB 34.005 34.005 32.703 1.302 RESID 207 (V): H 8.957 8.957 8.985 -0.028 RESID 208 (P): HA 4.833 4.833 4.488 0.345 RESID 208 (P): CA 62.246 62.246 62.620 -0.374 RESID 208 (P): CB 32.790 32.790 32.382 0.408 RESID 209 (G): CA 47.562 47.562 45.779 1.783 RESID 209 (G): H 7.194 7.194 8.256 -1.062 RESID 210 (H): HA 4.567 4.567 4.622 -0.055 RESID 210 (H): CA 55.305 55.305 55.707 -0.402 RESID 210 (H): CB 31.061 31.061 32.951 -1.890 RESID 210 (H): H 7.725 7.725 7.353 0.372 RESID 211 (G): CA 44.100 44.100 45.336 -1.236 RESID 211 (G): H 9.240 9.240 8.388 0.852 RESID 212 (E): HA 4.255 4.255 4.597 -0.342 RESID 212 (E): CA 57.416 57.416 54.607 2.809 RESID 212 (E): CB 30.621 30.621 32.206 -1.585 RESID 212 (E): H 8.272 8.272 8.043 0.229 RESID 213 (V): HA 3.916 3.916 4.186 -0.270 RESID 213 (V): CA 64.124 64.124 62.835 1.289 RESID 213 (V): CB 32.553 32.553 31.963 0.590 RESID 213 (V): H 8.336 8.336 8.407 -0.071 RESID 214 (G): CA 46.137 46.137 45.909 0.228 RESID 214 (G): H 8.127 8.127 8.747 -0.620 RESID 215 (D): HA 4.916 4.916 4.888 0.028 RESID 215 (D): CA 52.956 52.956 53.620 -0.664 RESID 215 (D): CB 41.904 41.904 43.884 -1.980 RESID 215 (D): H 8.396 8.396 7.872 0.524 RESID 216 (K): HA 3.964 3.964 4.108 -0.144 RESID 216 (K): CA 60.209 60.209 59.046 1.163 RESID 216 (K): CB 32.629 32.629 31.929 0.700 RESID 216 (K): H 8.658 8.658 8.756 -0.098 RESID 217 (G): CA 47.400 47.400 46.667 0.733 RESID 217 (G): H 9.270 9.270 8.478 0.792 RESID 218 (L): HA 4.278 4.278 4.199 0.079 RESID 218 (L): CA 59.919 59.919 57.187 2.732 RESID 218 (L): CB 41.844 41.844 41.807 0.037 RESID 218 (L): H 8.500 8.500 7.713 0.787 RESID 219 (L): HA 4.052 4.052 4.100 -0.048 RESID 219 (L): CA 60.061 60.061 58.678 1.383 RESID 219 (L): CB 40.768 40.768 41.950 -1.182 RESID 219 (L): H 8.055 8.055 7.820 0.235 RESID 220 (L): HA 4.098 4.098 3.985 0.113 RESID 220 (L): CA 58.225 58.225 57.966 0.259 RESID 220 (L): CB 40.447 40.447 40.888 -0.441 RESID 220 (L): H 6.978 6.978 7.519 -0.541 RESID 221 (H): HA 4.525 4.525 4.370 0.155 RESID 221 (H): CA 58.983 58.983 59.370 -0.386 RESID 221 (H): CB 30.038 30.038 29.446 0.592 RESID 221 (H): H 8.833 8.833 7.753 1.080 RESID 222 (T): HA 4.457 4.457 3.894 0.563 RESID 222 (T): CA 68.959 68.959 66.418 2.541 RESID 222 (T): CB 68.872 68.872 68.487 0.385 RESID 222 (T): H 7.693 7.693 7.718 -0.025 RESID 223 (L): HA 3.916 3.916 4.058 -0.142 RESID 223 (L): CA 58.587 58.587 57.619 0.968 RESID 223 (L): CB 41.673 41.673 41.519 0.154 RESID 223 (L): H 7.479 7.479 7.590 -0.111 RESID 224 (D): HA 4.359 4.359 4.524 -0.165 RESID 224 (D): CA 57.672 57.672 56.497 1.175 RESID 224 (D): CB 40.495 40.495 41.172 -0.677 RESID 224 (D): H 7.707 7.707 7.672 0.035 RESID 225 (L): HA 3.991 3.991 4.453 -0.462 RESID 225 (L): CA 56.484 56.484 54.844 1.640 RESID 225 (L): CB 42.498 42.498 43.413 -0.915 RESID 225 (L): H 7.405 7.405 7.413 -0.008 RESID 226 (L): HA 4.055 4.055 4.551 -0.496 RESID 226 (L): CA 55.487 55.487 54.785 0.702 RESID 226 (L): CB 43.958 43.958 41.684 2.274 RESID 226 (L): H 7.078 7.078 7.863 -0.785 N HA C CA CB H RESID 4 (V): ----- -0.320 ----- 0.637 0.518 -0.132 RESID 5 (E): ----- -0.147 ----- -0.129 1.295 -0.180 RESID 6 (K): ----- -0.348 ----- 0.425 -0.738 0.153 RESID 7 (T): ----- 0.046 ----- -0.003 1.030 -0.076 RESID 8 (V): ----- 0.642 ----- -0.781 2.251 0.510 RESID 9 (I): ----- 0.145 ----- -0.407 1.551 0.820 RESID 10 (K): ----- 0.299 ----- -0.041 3.455 0.191 RESID 11 (N): ----- 0.277 ----- -1.091 -0.776 0.250 RESID 12 (E): ----- 0.100 ----- 1.582 0.478 0.188 RESID 13 (T): ----- 0.236 ----- -1.235 0.801 -0.389 RESID 14 (G): ----- ----- ----- 0.936 ----- -0.625 RESID 15 (T): ----- -0.045 ----- -3.292 0.653 0.365 RESID 16 (I): ----- 0.403 ----- 0.823 2.961 -0.446 RESID 17 (S): ----- 0.105 ----- 0.123 1.459 0.796 RESID 18 (I): ----- 0.899 ----- -0.489 1.081 0.877 RESID 19 (S): ----- 0.943 ----- 0.092 1.581 1.113 RESID 20 (Q): ----- -0.191 ----- 2.943 1.806 -0.170 RESID 21 (L): ----- 0.588 ----- -0.285 0.782 0.194 RESID 22 (N): ----- -0.150 ----- -0.059 -0.033 0.912 RESID 23 (K): ----- -0.503 ----- 3.902 -1.802 ----- RESID 24 (N): ----- 0.219 ----- 1.214 -0.636 0.368 RESID 25 (V): ----- -0.352 ----- 1.681 -0.865 0.095 RESID 26 (W): ----- -0.120 ----- 0.162 -2.054 0.100 RESID 27 (V): ----- 0.220 ----- 0.561 1.374 1.286 RESID 28 (H): ----- 0.833 ----- -0.775 3.199 -0.222 RESID 29 (T): ----- 1.206 ----- 0.483 3.459 0.650 RESID 30 (E): ----- 1.359 ----- -1.337 3.472 0.567 RESID 31 (L): ----- 0.153 ----- ----- 0.624 0.843 RESID 32 (G): ----- ----- ----- -0.571 ----- -0.134 RESID 33 (S): ----- -0.025 ----- -0.717 -0.273 -0.217 RESID 34 (F): ----- -0.103 ----- ----- 0.128 -0.418 RESID 35 (N): ----- 0.073 ----- 0.354 0.795 ----- RESID 36 (G): ----- ----- ----- 0.710 ----- -0.039 RESID 37 (E): ----- 0.110 ----- 0.103 -0.494 0.277 RESID 38 (A): ----- 0.498 ----- -1.297 -0.117 -0.148 RESID 39 (V): ----- 0.455 ----- 0.472 2.340 0.582 RESID 40 (P): ----- 0.684 ----- -0.093 1.344 ----- RESID 41 (S): ----- -0.202 ----- ----- 0.275 -0.327 RESID 42 (N): ----- 1.867 ----- -1.352 3.587 0.604 RESID 43 (G): ----- ----- ----- -0.496 ----- 0.738 RESID 44 (L): ----- 0.663 ----- -2.139 3.409 1.050 RESID 45 (V): ----- -0.357 ----- 1.490 1.640 0.891 RESID 46 (L): ----- 0.421 ----- -0.578 -0.126 0.519 RESID 47 (N): ----- -0.208 ----- ----- -0.323 0.396 RESID 48 (T): ----- 0.450 ----- -0.246 -0.107 -0.300 RESID 49 (S): ----- -0.245 ----- 1.319 -0.390 ----- RESID 50 (K): ----- 0.400 ----- ----- 0.438 0.180 RESID 51 (G): ----- ----- ----- 0.220 ----- -0.310 RESID 52 (L): ----- 0.694 ----- -1.839 0.995 0.692 RESID 53 (V): ----- -0.110 ----- -0.811 -0.369 0.853 RESID 54 (L): ----- 0.487 ----- -0.771 -0.970 0.756 RESID 55 (V): ----- 0.358 ----- 1.033 1.235 0.542 RESID 56 (D): ----- 0.508 ----- ----- 0.966 0.639 RESID 57 (S): ----- -0.041 ----- -3.286 2.021 -0.045 RESID 58 (S): ----- -0.321 ----- 0.871 -0.456 -0.549 RESID 59 (W): ----- -0.443 ----- -0.996 1.637 -1.211 RESID 60 (D): ----- -0.423 ----- -0.298 -1.620 -0.679 RESID 61 (D): ----- 0.254 ----- 1.255 1.692 -0.229 RESID 62 (K): ----- -0.022 ----- 1.303 0.097 -0.205 RESID 63 (L): ----- -0.031 ----- 0.833 1.882 1.741 RESID 64 (T): ----- 0.457 ----- 1.465 0.237 -0.631 RESID 65 (K): ----- -0.176 ----- 1.196 0.341 0.412 RESID 66 (E): ----- -0.079 ----- ----- -0.115 -0.117 RESID 67 (L): ----- -0.294 ----- 2.179 -1.158 0.932 RESID 68 (I): ----- -0.763 ----- 2.154 -0.709 0.394 RESID 69 (E): ----- -0.182 ----- 1.763 0.113 -0.025 RESID 70 (M): ----- -0.670 ----- 2.351 -0.492 0.789 RESID 71 (V): ----- -0.235 ----- -0.139 -0.160 0.935 RESID 72 (E): ----- 0.059 ----- 1.898 0.103 0.805 RESID 74 (K): ----- -0.179 ----- 0.188 -0.801 -0.045 RESID 75 (F): ----- 0.054 ----- -0.009 -0.273 0.165 RESID 76 (Q): ----- 0.042 ----- -0.413 -0.310 -0.541 RESID 77 (K): ----- -0.081 ----- 0.694 2.954 -0.058 RESID 78 (R): ----- -0.090 ----- -1.071 0.897 -0.429 RESID 79 (V): ----- 0.540 ----- -0.626 0.036 1.500 RESID 80 (T): ----- -0.040 ----- 1.366 -0.675 0.683 RESID 81 (D): ----- 0.368 ----- -0.607 2.586 -0.363 RESID 82 (V): ----- 1.185 ----- -1.562 0.344 0.316 RESID 83 (I): ----- 0.000 ----- -0.178 1.822 0.782 RESID 84 (I): ----- 0.603 ----- -0.665 -0.092 0.051 RESID 85 (T): ----- 0.138 ----- 1.782 0.069 2.426 RESID 86 (H): ----- -0.542 ----- ----- -4.186 ----- RESID 87 (A): ----- -0.075 ----- 0.434 -0.553 0.425 RESID 88 (H): ----- 0.773 ----- -2.162 2.283 -1.641 RESID 89 (A): ----- -0.302 ----- 1.413 0.735 ----- RESID 90 (D): ----- -1.055 ----- 2.164 -4.926 0.181 RESID 91 (R): ----- -0.744 ----- -1.147 0.902 -1.137 RESID 92 (I): ----- -0.708 ----- 1.432 6.344 0.005 RESID 93 (G): ----- ----- ----- -0.028 ----- 0.552 RESID 94 (G): ----- ----- ----- 0.916 ----- -0.322 RESID 95 (I): ----- 0.191 ----- 0.229 0.217 -0.081 RESID 96 (K): ----- -0.119 ----- 2.381 -0.312 0.657 RESID 97 (T): ----- -0.472 ----- 3.062 -1.007 -0.049 RESID 98 (L): ----- -0.534 ----- 1.550 -2.299 -0.316 RESID 99 (K): ----- -0.300 ----- ----- ----- 0.246 RESID 100 (E): ----- -0.307 ----- 2.309 -0.862 0.402 RESID 101 (R): ----- -0.009 ----- -1.155 0.344 -0.390 RESID 102 (G): ----- ----- ----- 1.722 ----- 0.055 RESID 103 (I): ----- -0.707 ----- 1.437 -0.541 -0.341 RESID 104 (K): ----- -0.348 ----- 2.144 0.202 -0.885 RESID 105 (A): ----- -0.003 ----- -0.978 -0.885 -0.163 RESID 106 (H): ----- 0.574 ----- -0.410 -1.130 0.573 RESID 107 (S): ----- 0.336 ----- 0.847 1.932 0.083 RESID 108 (T): ----- 0.212 ----- 1.412 0.686 2.010 RESID 109 (A): ----- 0.054 ----- 1.254 -0.316 0.406 RESID 110 (L): ----- 0.156 ----- 0.381 -0.742 0.100 RESID 111 (T): ----- -0.100 ----- 0.867 -0.790 0.600 RESID 112 (A): ----- -0.689 ----- 3.885 -1.132 0.079 RESID 113 (E): ----- -0.292 ----- 2.645 -1.009 -0.344 RESID 114 (L): ----- -0.649 ----- 3.066 0.056 0.900 RESID 115 (A): ----- -0.124 ----- 1.374 0.381 0.847 RESID 116 (K): ----- -0.030 ----- 0.933 0.646 -0.567 RESID 117 (K): ----- -0.005 ----- 0.987 0.924 -0.035 RESID 118 (N): ----- 0.197 ----- -0.133 0.002 0.132 RESID 119 (G): ----- ----- ----- 1.495 ----- 0.225 RESID 120 (Y): ----- 0.053 ----- 0.914 1.140 0.213 RESID 121 (E): ----- -0.023 ----- 1.171 0.170 -0.937 RESID 122 (E): ----- -0.224 ----- 1.584 2.545 -0.338 RESID 123 (P): ----- 0.346 ----- ----- -1.725 ----- RESID 124 (L): ----- 0.042 ----- 1.627 2.157 0.502 RESID 125 (G): ----- ----- ----- 1.203 ----- -0.757 RESID 126 (D): ----- -0.302 ----- 1.314 0.306 1.764 RESID 127 (L): ----- -0.347 ----- 1.465 -3.277 0.951 RESID 128 (Q): ----- -0.069 ----- -0.681 -0.089 -0.568 RESID 129 (T): ----- 0.305 ----- 2.218 -0.886 0.224 RESID 130 (V): ----- 0.721 ----- 0.991 1.996 -0.325 RESID 131 (T): ----- 0.034 ----- ----- 0.188 0.769 RESID 132 (N): ----- 0.498 ----- 1.145 0.361 0.520 RESID 133 (L): ----- -0.032 ----- 0.526 1.034 0.532 RESID 134 (K): ----- 0.341 ----- 0.139 1.124 0.037 RESID 135 (F): ----- 0.039 ----- -0.736 2.055 0.135 RESID 136 (G): ----- ----- ----- 2.742 ----- 0.514 RESID 137 (N): ----- 0.303 ----- ----- 0.145 ----- RESID 138 (M): ----- 0.421 ----- 1.165 0.907 0.437 RESID 139 (K): ----- -0.027 ----- ----- 2.067 -0.561 RESID 140 (V): ----- 0.178 ----- ----- 2.103 0.213 RESID 141 (E): ----- 0.532 ----- 0.209 1.331 0.476 RESID 142 (T): ----- 0.934 ----- -0.839 -0.941 1.261 RESID 143 (F): ----- 1.166 ----- -3.071 1.506 0.528 RESID 144 (Y): ----- 0.545 ----- 0.304 -0.158 0.681 RESID 145 (P): ----- -0.095 ----- -0.012 0.680 ----- RESID 146 (G): ----- ----- ----- -0.152 ----- ----- RESID 147 (K): ----- -0.392 ----- 0.311 1.103 -0.212 RESID 148 (G): ----- ----- ----- 1.518 ----- -0.203 RESID 149 (H): ----- -0.181 ----- 1.677 -2.618 -0.936 RESID 150 (T): ----- 0.054 ----- ----- 2.136 0.311 RESID 151 (E): ----- -0.799 ----- 0.692 1.079 0.861 RESID 152 (D): ----- -0.138 ----- 0.846 1.336 1.882 RESID 153 (N): ----- -0.048 ----- ----- 0.339 -1.041 RESID 154 (I): ----- 0.777 ----- 0.709 -0.316 0.203 RESID 155 (V): ----- 0.357 ----- -1.163 -0.082 0.633 RESID 156 (V): ----- 0.889 ----- -1.800 2.792 -0.271 RESID 157 (W): ----- 0.205 ----- -0.743 0.958 0.879 RESID 158 (L): ----- 0.493 ----- -0.534 -2.126 -0.481 RESID 159 (P): ----- -0.449 ----- 0.638 1.037 ----- RESID 160 (Q): ----- 0.041 ----- 0.373 -0.169 0.642 RESID 161 (Y): ----- 0.142 ----- ----- 3.463 -0.491 RESID 162 (N): ----- -0.301 ----- 0.686 -0.906 -0.507 RESID 163 (I): ----- 0.020 ----- -0.600 2.242 -1.018 RESID 164 (L): ----- -0.218 ----- -0.198 -0.496 -0.180 RESID 165 (V): ----- -0.312 ----- 0.942 -0.810 1.506 RESID 166 (G): ----- ----- ----- -0.146 ----- -0.333 RESID 167 (G): ----- ----- ----- 0.961 ----- -0.189 RESID 168 (C): ----- 0.331 ----- 0.514 1.915 -0.342 RESID 169 (L): ----- -0.578 ----- -0.945 1.667 -1.296 RESID 170 (V): ----- 0.015 ----- 0.614 2.489 -0.112 RESID 171 (K): ----- ----- ----- ----- ----- 0.331 RESID 172 (S): ----- -0.044 ----- 1.641 -0.933 0.208 RESID 173 (T): ----- -1.296 ----- 0.677 -0.613 -0.176 RESID 174 (S): ----- 0.117 ----- 0.244 0.618 -0.983 RESID 175 (A): ----- 0.184 ----- 0.256 0.296 0.170 RESID 176 (K): ----- 0.109 ----- -1.537 -0.465 0.417 RESID 177 (D): ----- 0.073 ----- ----- 0.529 0.229 RESID 178 (L): ----- -0.156 ----- 0.333 0.363 -0.082 RESID 179 (G): ----- ----- ----- 0.789 ----- 0.970 RESID 180 (N): ----- 0.278 ----- 0.836 -0.494 ----- RESID 181 (V): ----- 0.186 ----- ----- 0.215 0.496 RESID 182 (A): ----- 0.058 ----- 1.672 0.188 0.083 RESID 183 (D): ----- 0.517 ----- -0.845 1.608 -0.487 RESID 184 (A): ----- 0.247 ----- 1.132 0.719 -0.010 RESID 185 (Y): ----- -0.153 ----- -0.125 0.813 0.641 RESID 186 (V): ----- 0.061 ----- 1.520 0.181 0.062 RESID 187 (N): ----- 0.204 ----- 0.018 -0.208 0.290 RESID 188 (E): ----- -0.105 ----- 1.791 0.758 -0.383 RESID 189 (W): ----- 0.129 ----- ----- 1.659 -0.873 RESID 190 (S): ----- -0.171 ----- 0.645 -0.202 0.385 RESID 191 (T): ----- -0.185 ----- 0.520 0.185 -0.414 RESID 192 (S): ----- -0.139 ----- 1.563 -0.979 0.455 RESID 193 (I): ----- -0.142 ----- 1.478 -0.244 -0.221 RESID 194 (E): ----- 0.028 ----- 1.149 0.348 0.750 RESID 195 (N): ----- -0.120 ----- 0.487 -0.665 1.125 RESID 196 (V): ----- -0.434 ----- 2.649 -0.051 -0.247 RESID 197 (L): ----- -0.790 ----- 1.505 0.590 0.980 RESID 198 (K): ----- -0.402 ----- 0.694 0.118 0.287 RESID 199 (R): ----- -0.781 ----- 0.975 -1.746 -0.566 RESID 200 (Y): ----- 0.172 ----- -1.076 -0.662 -0.294 RESID 201 (R): ----- 0.209 ----- -0.575 1.319 -0.186 RESID 202 (N): ----- 0.363 ----- -1.100 0.852 0.313 RESID 203 (I): ----- -0.558 ----- 2.401 0.495 0.300 RESID 204 (N): ----- 0.465 ----- 0.257 -0.268 0.358 RESID 205 (A): ----- 0.297 ----- -0.335 0.819 -0.146 RESID 206 (V): ----- 0.333 ----- -0.883 0.622 0.189 RESID 207 (V): ----- 0.119 ----- ----- 1.302 -0.028 RESID 208 (P): ----- 0.345 ----- -0.374 0.408 ----- RESID 209 (G): ----- ----- ----- 1.783 ----- -1.062 RESID 210 (H): ----- -0.055 ----- -0.402 -1.890 0.372 RESID 211 (G): ----- ----- ----- -1.236 ----- 0.852 RESID 212 (E): ----- -0.342 ----- 2.809 -1.585 0.229 RESID 213 (V): ----- -0.270 ----- 1.289 0.590 -0.071 RESID 214 (G): ----- ----- ----- 0.228 ----- -0.620 RESID 215 (D): ----- 0.028 ----- -0.664 -1.980 0.524 RESID 216 (K): ----- -0.144 ----- 1.163 0.700 -0.098 RESID 217 (G): ----- ----- ----- 0.733 ----- 0.792 RESID 218 (L): ----- 0.079 ----- 2.732 0.037 0.787 RESID 219 (L): ----- -0.048 ----- 1.383 -1.182 0.235 RESID 220 (L): ----- 0.113 ----- 0.259 -0.441 -0.541 RESID 221 (H): ----- 0.155 ----- -0.386 0.592 1.080 RESID 222 (T): ----- 0.563 ----- 2.541 0.385 -0.025 RESID 223 (L): ----- -0.142 ----- 0.968 0.154 -0.111 RESID 224 (D): ----- -0.165 ----- 1.175 -0.677 0.035 RESID 225 (L): ----- -0.462 ----- 1.640 -0.915 -0.008 RESID 226 (L): ----- -0.496 ----- 0.702 2.274 -0.785 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 242 Average Difference: -0.061 +/- 0.462 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: 1.335 ppm Count: 201 Average Difference: -0.498 +/- 1.242 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 201 Average Difference: -0.390 +/- 1.416 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 209 Average Difference: -0.167 +/- 0.628 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.733 -0.355 RESID 3 (K): CA 56.704 56.704 55.952 0.752 RESID 3 (K): CB 33.587 33.587 33.963 -0.376 RESID 4 (V): HA 4.166 4.166 4.685 -0.519 RESID 4 (V): CA 62.414 62.414 61.993 0.421 RESID 4 (V): CB 33.042 33.042 33.751 -0.709 RESID 4 (V): H 8.207 8.207 8.663 -0.456 RESID 5 (E): HA 4.383 4.383 4.510 -0.127 RESID 5 (E): CA 56.474 56.474 55.867 0.607 RESID 5 (E): CB 30.900 30.900 31.587 -0.687 RESID 5 (E): H 8.496 8.496 8.516 -0.020 RESID 6 (K): HA 4.445 4.445 4.305 0.140 RESID 6 (K): CA 56.320 56.320 56.480 -0.160 RESID 6 (K): CB 33.430 33.430 33.017 0.413 RESID 6 (K): H 8.362 8.362 8.440 -0.078 RESID 7 (T): HA 4.306 4.306 4.198 0.108 RESID 7 (T): CA 63.537 63.537 63.783 -0.246 RESID 7 (T): CB 69.805 69.805 68.797 1.008 RESID 7 (T): H 8.335 8.335 8.424 -0.089 RESID 8 (V): HA 5.140 5.140 4.562 0.578 RESID 8 (V): CA 61.566 61.566 61.455 0.111 RESID 8 (V): CB 35.132 35.132 33.224 1.908 RESID 8 (V): H 8.098 8.098 7.417 0.681 RESID 9 (I): HA 4.495 4.495 4.386 0.109 RESID 9 (I): CA 60.651 60.651 60.674 -0.023 RESID 9 (I): CB 40.509 40.509 38.931 1.578 RESID 9 (I): H 9.300 9.300 8.562 0.738 RESID 10 (K): HA 5.588 5.588 5.287 0.301 RESID 10 (K): CA 54.756 54.756 54.833 -0.077 RESID 10 (K): CB 37.276 37.276 33.970 3.306 RESID 10 (K): H 8.561 8.561 8.370 0.191 RESID 11 (N): HA 4.809 4.809 4.561 0.248 RESID 11 (N): CA 51.953 51.953 52.999 -1.046 RESID 11 (N): CB 37.993 37.993 38.881 -0.888 RESID 11 (N): H 8.456 8.456 8.281 0.175 RESID 12 (E): HA 4.081 4.081 3.954 0.127 RESID 12 (E): CA 60.495 60.495 59.007 1.488 RESID 12 (E): CB 29.771 29.771 29.121 0.650 RESID 12 (E): H 8.941 8.941 8.793 0.148 RESID 13 (T): HA 4.334 4.334 4.141 0.193 RESID 13 (T): CA 61.759 61.759 63.113 -1.354 RESID 13 (T): CB 69.748 69.748 69.200 0.548 RESID 13 (T): H 7.430 7.430 7.838 -0.408 RESID 14 (G): CA 46.433 46.433 45.515 0.918 RESID 14 (G): H 7.677 7.677 8.293 -0.616 RESID 15 (T): HA 4.211 4.211 4.349 -0.138 RESID 15 (T): CA 63.409 63.409 65.250 -1.841 RESID 15 (T): CB 70.287 70.287 69.649 0.638 RESID 15 (T): H 8.167 8.167 7.943 0.224 RESID 16 (I): HA 5.053 5.053 4.613 0.440 RESID 16 (I): CA 61.456 61.456 60.597 0.859 RESID 16 (I): CB 41.838 41.838 38.700 3.138 RESID 16 (I): H 7.895 7.895 8.336 -0.441 RESID 17 (S): HA 5.598 5.598 5.512 0.086 RESID 17 (S): CA 56.590 56.590 56.323 0.267 RESID 17 (S): CB 66.972 66.972 65.756 1.216 RESID 17 (S): H 9.156 9.156 8.289 0.867 RESID 18 (I): HA 5.890 5.890 5.013 0.877 RESID 18 (I): CA 59.634 59.634 60.188 -0.554 RESID 18 (I): CB 41.010 41.010 40.163 0.846 RESID 18 (I): H 9.435 9.435 8.572 0.863 RESID 19 (S): HA 5.660 5.660 4.738 0.922 RESID 19 (S): CA 56.536 56.536 56.246 0.290 RESID 19 (S): CB 65.969 65.969 64.336 1.633 RESID 19 (S): H 9.409 9.409 8.280 1.129 RESID 20 (Q): HA 2.935 2.935 3.102 -0.167 RESID 20 (Q): CA 58.551 58.551 55.636 2.915 RESID 20 (Q): CB 29.128 29.128 27.216 1.912 RESID 20 (Q): H 8.327 8.327 8.463 -0.136 RESID 21 (L): HA 4.499 4.499 3.924 0.575 RESID 21 (L): CA 56.534 56.534 56.748 -0.214 RESID 21 (L): CB 42.997 42.997 42.222 0.775 RESID 21 (L): H 8.612 8.612 8.397 0.215 RESID 22 (N): HA 4.477 4.477 4.587 -0.110 RESID 22 (N): CA 52.628 52.628 52.829 -0.201 RESID 22 (N): CB 39.604 39.604 39.435 0.169 RESID 22 (N): H 8.268 8.268 7.396 0.872 RESID 23 (K): HA 3.970 3.970 4.682 -0.712 RESID 23 (K): CA 60.344 60.344 56.601 3.743 RESID 23 (K): CB 32.608 32.608 33.256 -0.648 RESID 24 (N): HA 5.211 5.211 4.950 0.261 RESID 24 (N): CA 54.380 54.380 53.118 1.262 RESID 24 (N): CB 40.912 40.912 41.447 -0.535 RESID 24 (N): H 8.328 8.328 7.869 0.459 RESID 25 (V): HA 4.871 4.871 5.221 -0.350 RESID 25 (V): CA 62.870 62.870 61.226 1.644 RESID 25 (V): CB 34.073 34.073 34.866 -0.793 RESID 25 (V): H 7.644 7.644 7.556 0.088 RESID 26 (W): HA 5.368 5.368 5.468 -0.100 RESID 26 (W): CA 55.723 55.723 55.401 0.322 RESID 26 (W): CB 31.218 31.218 33.076 -1.858 RESID 26 (W): H 9.500 9.500 9.327 0.173 RESID 27 (V): HA 4.840 4.840 4.658 0.182 RESID 27 (V): CA 61.989 61.989 61.876 0.113 RESID 27 (V): CB 34.414 34.414 32.949 1.466 RESID 27 (V): H 9.973 9.973 8.581 1.392 RESID 28 (H): HA 5.788 5.788 5.180 0.608 RESID 28 (H): CA 53.915 53.915 54.368 -0.453 RESID 28 (H): CB 33.116 33.116 30.139 2.977 RESID 28 (H): H 8.488 8.488 8.722 -0.234 RESID 29 (T): HA 6.038 6.038 4.832 1.206 RESID 29 (T): CA 61.685 61.685 61.274 0.411 RESID 29 (T): CB 73.018 73.018 69.283 3.735 RESID 29 (T): H 9.423 9.423 8.878 0.545 RESID 30 (E): HA 6.036 6.036 4.644 1.392 RESID 30 (E): CA 54.886 54.886 56.397 -1.511 RESID 30 (E): CB 34.190 34.190 30.510 3.680 RESID 30 (E): H 9.119 9.119 8.539 0.580 RESID 31 (L): HA 4.692 4.692 4.477 0.215 RESID 31 (L): CB 43.142 43.142 42.439 0.703 RESID 31 (L): H 8.889 8.889 8.034 0.855 RESID 32 (G): CA 43.240 43.240 44.646 -1.406 RESID 32 (G): H 8.195 8.195 8.137 0.058 RESID 33 (S): HA 4.806 4.806 4.582 0.224 RESID 33 (S): CA 57.066 57.066 57.710 -0.644 RESID 33 (S): CB 64.237 64.237 64.419 -0.182 RESID 33 (S): H 7.508 7.508 7.519 -0.011 RESID 34 (F): HA 4.717 4.717 4.529 0.188 RESID 34 (F): CB 41.266 41.266 38.841 2.425 RESID 34 (F): H 8.610 8.610 8.836 -0.226 RESID 35 (N): HA 4.315 4.315 4.432 -0.117 RESID 35 (N): CA 54.093 54.093 53.334 0.759 RESID 35 (N): CB 37.913 37.913 38.053 -0.140 RESID 36 (G): CA 45.698 45.698 45.254 0.444 RESID 36 (G): H 8.419 8.419 8.495 -0.076 RESID 37 (E): HA 4.569 4.569 4.574 -0.005 RESID 37 (E): CA 54.899 54.899 54.883 0.016 RESID 37 (E): CB 32.441 32.441 32.158 0.283 RESID 37 (E): H 7.712 7.712 8.220 -0.508 RESID 38 (A): HA 4.840 4.840 4.545 0.295 RESID 38 (A): CA 51.615 51.615 51.267 0.348 RESID 38 (A): CB 19.302 19.302 19.641 -0.339 RESID 38 (A): H 8.450 8.450 8.682 -0.232 RESID 39 (V): HA 4.773 4.773 4.519 0.254 RESID 39 (V): CA 59.242 59.242 58.297 0.945 RESID 39 (V): CB 35.111 35.111 32.267 2.844 RESID 39 (V): H 8.557 8.557 8.154 0.403 RESID 40 (P): HA 5.589 5.589 4.924 0.665 RESID 40 (P): CA 62.680 62.680 62.832 -0.152 RESID 40 (P): CB 32.615 32.615 31.738 0.877 RESID 41 (S): HA 4.712 4.712 4.971 -0.259 RESID 41 (S): CB 64.367 64.367 63.615 0.752 RESID 41 (S): H 8.732 8.732 9.059 -0.327 RESID 42 (N): HA 6.349 6.349 4.523 1.826 RESID 42 (N): CA 51.326 51.326 53.866 -2.540 RESID 42 (N): CB 42.706 42.706 39.080 3.626 RESID 42 (N): H 8.725 8.725 7.792 0.933 RESID 43 (G): CA 44.288 44.288 44.855 -0.567 RESID 43 (G): H 8.642 8.642 8.028 0.614 RESID 44 (L): HA 5.740 5.740 5.142 0.598 RESID 44 (L): CA 53.296 53.296 55.029 -1.733 RESID 44 (L): CB 49.798 49.798 46.378 3.420 RESID 44 (L): H 9.024 9.024 8.058 0.966 RESID 45 (V): HA 4.545 4.545 4.819 -0.274 RESID 45 (V): CA 62.444 62.444 60.715 1.729 RESID 45 (V): CB 34.499 34.499 31.989 2.510 RESID 45 (V): H 10.013 10.013 8.647 1.366 RESID 46 (L): HA 5.130 5.130 4.662 0.468 RESID 46 (L): CA 53.133 53.133 53.971 -0.838 RESID 46 (L): CB 42.455 42.455 42.167 0.288 RESID 46 (L): H 9.523 9.523 8.968 0.555 RESID 47 (N): HA 4.682 4.682 4.871 -0.189 RESID 47 (N): CB 38.256 38.256 38.386 -0.130 RESID 47 (N): H 8.831 8.831 8.336 0.495 RESID 48 (T): HA 5.189 5.189 4.656 0.533 RESID 48 (T): CA 60.329 60.329 60.542 -0.213 RESID 48 (T): CB 72.150 72.150 71.707 0.443 RESID 48 (T): H 7.352 7.352 7.673 -0.321 RESID 49 (S): HA 4.292 4.292 4.682 -0.390 RESID 49 (S): CA 60.533 60.533 59.108 1.425 RESID 49 (S): CB 63.182 63.182 63.533 -0.351 RESID 50 (K): HA 4.700 4.700 4.588 0.112 RESID 50 (K): CB 33.619 33.619 34.100 -0.481 RESID 50 (K): H 8.127 8.127 7.667 0.460 RESID 51 (G): CA 44.806 44.806 45.410 -0.604 RESID 51 (G): H 7.289 7.289 7.923 -0.634 RESID 52 (L): HA 5.190 5.190 4.440 0.750 RESID 52 (L): CA 53.896 53.896 55.574 -1.678 RESID 52 (L): CB 44.343 44.343 43.200 1.143 RESID 52 (L): H 8.998 8.998 8.159 0.839 RESID 53 (V): HA 4.860 4.860 4.954 -0.094 RESID 53 (V): CA 60.094 60.094 60.395 -0.301 RESID 53 (V): CB 34.861 34.861 35.128 -0.267 RESID 53 (V): H 8.591 8.591 7.675 0.916 RESID 54 (L): HA 5.647 5.647 5.099 0.548 RESID 54 (L): CA 52.868 52.868 53.704 -0.836 RESID 54 (L): CB 44.037 44.037 44.941 -0.903 RESID 54 (L): H 8.559 8.559 7.829 0.730 RESID 55 (V): HA 4.390 4.390 4.109 0.281 RESID 55 (V): CA 64.281 64.281 63.251 1.030 RESID 55 (V): CB 31.585 31.585 31.226 0.359 RESID 55 (V): H 9.341 9.341 8.640 0.701 RESID 56 (D): HA 4.675 4.675 4.195 0.480 RESID 56 (D): CB 41.731 41.731 40.929 0.802 RESID 56 (D): H 9.284 9.284 8.556 0.728 RESID 57 (S): HA 4.371 4.371 4.375 -0.004 RESID 57 (S): CA 55.374 55.374 58.468 -3.094 RESID 57 (S): CB 66.187 66.187 63.950 2.237 RESID 57 (S): H 8.251 8.251 8.323 -0.072 RESID 58 (S): HA 4.428 4.428 4.723 -0.295 RESID 58 (S): CA 57.504 57.504 56.246 1.258 RESID 58 (S): CB 64.244 64.244 64.021 0.223 RESID 58 (S): H 7.545 7.545 8.250 -0.705 RESID 59 (W): HA 4.227 4.227 4.680 -0.453 RESID 59 (W): CA 58.791 58.791 60.072 -1.281 RESID 59 (W): CB 31.680 31.680 30.035 1.645 RESID 59 (W): H 7.561 7.561 8.507 -0.946 RESID 60 (D): HA 4.608 4.608 5.107 -0.499 RESID 60 (D): CA 52.786 52.786 53.224 -0.438 RESID 60 (D): CB 42.867 42.867 44.734 -1.867 RESID 60 (D): H 7.319 7.319 8.007 -0.688 RESID 61 (D): HA 4.582 4.582 4.288 0.294 RESID 61 (D): CA 59.300 59.300 57.611 1.689 RESID 61 (D): CB 42.475 42.475 40.457 2.018 RESID 61 (D): H 8.803 8.803 8.967 -0.164 RESID 62 (K): HA 4.081 4.081 4.136 -0.055 RESID 62 (K): CA 60.465 60.465 58.909 1.556 RESID 62 (K): CB 32.361 32.361 31.940 0.421 RESID 62 (K): H 8.179 8.179 8.420 -0.241 RESID 63 (L): HA 4.210 4.210 4.201 0.009 RESID 63 (L): CA 58.014 58.014 57.403 0.611 RESID 63 (L): CB 44.077 44.077 41.929 2.148 RESID 63 (L): H 9.535 9.535 7.846 1.689 RESID 64 (T): HA 4.248 4.248 3.876 0.372 RESID 64 (T): CA 67.957 67.957 66.200 1.757 RESID 64 (T): CB 68.699 68.699 68.034 0.665 RESID 64 (T): H 7.692 7.692 8.272 -0.580 RESID 65 (K): HA 3.676 3.676 3.879 -0.203 RESID 65 (K): CA 61.286 61.286 59.798 1.488 RESID 65 (K): CB 32.666 32.666 32.442 0.224 RESID 65 (K): H 8.615 8.615 8.057 0.558 RESID 66 (E): HA 4.041 4.041 4.136 -0.095 RESID 66 (E): CB 29.628 29.628 29.377 0.251 RESID 66 (E): H 7.586 7.586 7.756 -0.170 RESID 67 (L): HA 4.026 4.026 4.320 -0.294 RESID 67 (L): CA 58.784 58.784 56.589 2.195 RESID 67 (L): CB 41.948 41.948 42.927 -0.979 RESID 67 (L): H 8.454 8.454 7.495 0.959 RESID 68 (I): HA 3.426 3.426 4.245 -0.819 RESID 68 (I): CA 65.687 65.687 63.504 2.183 RESID 68 (I): CB 37.808 37.808 38.501 -0.693 RESID 68 (I): H 8.314 8.314 7.956 0.358 RESID 69 (E): HA 4.041 4.041 4.278 -0.237 RESID 69 (E): CA 60.105 60.105 57.444 2.662 RESID 69 (E): CB 29.366 29.366 29.148 0.218 RESID 69 (E): H 8.324 8.324 8.297 0.027 RESID 70 (M): HA 4.040 4.040 4.774 -0.734 RESID 70 (M): CA 60.006 60.006 56.812 3.194 RESID 70 (M): CB 34.116 34.116 35.488 -1.372 RESID 70 (M): H 8.369 8.369 7.608 0.761 RESID 71 (V): HA 3.993 3.993 4.243 -0.250 RESID 71 (V): CA 65.626 65.626 65.692 -0.065 RESID 71 (V): CB 31.191 31.191 31.346 -0.155 RESID 71 (V): H 8.440 8.440 7.496 0.944 RESID 72 (E): HA 4.503 4.503 4.448 0.055 RESID 72 (E): CA 60.433 60.433 58.515 1.918 RESID 72 (E): CB 29.017 29.017 28.913 0.104 RESID 72 (E): H 8.811 8.811 7.985 0.826 RESID 74 (K): HA 3.922 3.922 4.094 -0.172 RESID 74 (K): CA 58.588 58.588 58.418 0.170 RESID 74 (K): CB 31.709 31.709 32.473 -0.764 RESID 74 (K): H 7.687 7.687 7.796 -0.109 RESID 75 (F): HA 4.440 4.440 4.354 0.086 RESID 75 (F): CA 58.772 58.772 58.907 -0.135 RESID 75 (F): CB 39.379 39.379 39.562 -0.183 RESID 75 (F): H 8.127 8.127 7.902 0.225 RESID 76 (Q): HA 3.957 3.957 3.909 0.048 RESID 76 (Q): CA 56.795 56.795 57.175 -0.381 RESID 76 (Q): CB 26.072 26.072 26.375 -0.303 RESID 76 (Q): H 7.769 7.769 8.310 -0.541 RESID 77 (K): HA 4.574 4.574 4.630 -0.056 RESID 77 (K): CA 54.931 54.931 54.401 0.530 RESID 77 (K): CB 37.867 37.867 34.754 3.114 RESID 77 (K): H 7.503 7.503 7.562 -0.059 RESID 78 (R): HA 4.524 4.524 4.558 -0.034 RESID 78 (R): CA 54.593 54.593 55.405 -0.812 RESID 78 (R): CB 31.957 31.957 31.111 0.846 RESID 78 (R): H 8.090 8.090 8.493 -0.403 RESID 79 (V): HA 4.552 4.552 4.040 0.512 RESID 79 (V): CA 62.491 62.491 62.729 -0.238 RESID 79 (V): CB 31.697 31.697 30.867 0.830 RESID 79 (V): H 10.154 10.154 8.594 1.560 RESID 80 (T): HA 4.604 4.604 4.675 -0.071 RESID 80 (T): CA 62.781 62.781 61.145 1.636 RESID 80 (T): CB 69.455 69.455 70.475 -1.020 RESID 80 (T): H 9.008 9.008 8.393 0.615 RESID 81 (D): HA 5.777 5.777 5.498 0.279 RESID 81 (D): CA 53.369 53.369 53.749 -0.380 RESID 81 (D): CB 47.963 47.963 45.392 2.571 RESID 81 (D): H 7.196 7.196 7.513 -0.317 RESID 82 (V): HA 5.518 5.518 4.382 1.136 RESID 82 (V): CA 59.651 59.651 61.365 -1.714 RESID 82 (V): CB 36.546 36.546 36.113 0.433 RESID 82 (V): H 9.421 9.421 9.059 0.362 RESID 83 (I): HA 4.460 4.460 4.466 -0.006 RESID 83 (I): CA 61.120 61.120 61.320 -0.200 RESID 83 (I): CB 40.865 40.865 38.954 1.911 RESID 83 (I): H 8.866 8.866 8.174 0.692 RESID 84 (I): HA 5.032 5.032 4.343 0.689 RESID 84 (I): CA 58.584 58.584 59.833 -1.249 RESID 84 (I): CB 37.842 37.842 38.078 -0.236 RESID 84 (I): H 8.715 8.715 8.612 0.103 RESID 85 (T): HA 4.403 4.403 4.253 0.150 RESID 85 (T): CA 64.356 64.356 62.256 2.100 RESID 85 (T): CB 69.979 69.979 69.763 0.216 RESID 85 (T): H 11.063 11.063 8.452 2.611 RESID 86 (H): HA 4.702 4.702 4.894 -0.192 RESID 86 (H): CB 28.009 28.009 31.386 -3.377 RESID 87 (A): HA 4.349 4.349 4.412 -0.063 RESID 87 (A): CA 51.960 51.960 51.444 0.516 RESID 87 (A): CB 17.679 17.679 17.875 -0.196 RESID 87 (A): H 8.799 8.799 8.517 0.282 RESID 88 (H): HA 5.411 5.411 4.644 0.767 RESID 88 (H): CA 52.906 52.906 55.171 -2.265 RESID 88 (H): CB 36.401 36.401 33.909 2.492 RESID 88 (H): H 6.125 6.125 7.905 -1.780 RESID 89 (A): HA 3.785 3.785 4.138 -0.353 RESID 89 (A): CA 56.391 56.391 55.071 1.320 RESID 89 (A): CB 20.186 20.186 19.356 0.830 RESID 90 (D): HA 2.755 2.755 3.719 -0.964 RESID 90 (D): CA 56.120 56.120 53.571 2.550 RESID 90 (D): CB 34.965 34.965 39.689 -4.724 RESID 90 (D): H 8.595 8.595 8.585 0.010 RESID 91 (R): HA 3.955 3.955 4.749 -0.794 RESID 91 (R): CA 54.973 54.973 56.048 -1.075 RESID 91 (R): CB 33.670 33.670 32.717 0.953 RESID 91 (R): H 6.699 6.699 7.886 -1.187 RESID 92 (I): HA 3.946 3.946 4.632 -0.686 RESID 92 (I): CA 61.175 61.175 59.737 1.438 RESID 92 (I): CB 42.947 42.947 36.518 6.429 RESID 92 (I): H 7.609 7.609 7.571 0.038 RESID 93 (G): CA 47.620 47.620 47.520 0.100 RESID 93 (G): H 8.290 8.290 7.800 0.490 RESID 94 (G): CA 44.662 44.662 44.169 0.493 RESID 94 (G): H 7.264 7.264 7.759 -0.495 RESID 95 (I): HA 3.922 3.922 3.771 0.151 RESID 95 (I): CA 64.048 64.048 63.598 0.450 RESID 95 (I): CB 38.544 38.544 38.377 0.168 RESID 95 (I): H 8.144 8.144 8.179 -0.035 RESID 96 (K): HA 3.937 3.937 4.104 -0.167 RESID 96 (K): CA 61.586 61.586 59.171 2.415 RESID 96 (K): CB 31.783 31.783 31.942 -0.159 RESID 96 (K): H 9.235 9.235 8.523 0.712 RESID 97 (T): HA 3.836 3.836 4.312 -0.476 RESID 97 (T): CA 67.649 67.649 64.083 3.566 RESID 97 (T): CB 68.340 68.340 69.126 -0.786 RESID 97 (T): H 7.922 7.922 7.912 0.010 RESID 98 (L): HA 3.797 3.797 4.187 -0.390 RESID 98 (L): CA 58.337 58.337 57.242 1.095 RESID 98 (L): CB 39.572 39.572 41.419 -1.847 RESID 98 (L): H 7.707 7.707 7.253 0.454 RESID 99 (K): HA 4.090 4.090 4.352 -0.262 RESID 99 (K): H 8.288 8.288 8.180 0.108 RESID 100 (E): HA 4.091 4.091 4.414 -0.323 RESID 100 (E): CA 59.684 59.684 57.483 2.201 RESID 100 (E): CB 29.818 29.818 30.765 -0.947 RESID 100 (E): H 8.482 8.482 7.841 0.641 RESID 101 (R): HA 4.413 4.413 4.409 0.004 RESID 101 (R): CA 55.872 55.872 57.152 -1.280 RESID 101 (R): CB 31.812 31.812 31.399 0.412 RESID 101 (R): H 7.492 7.492 7.677 -0.185 RESID 102 (G): CA 46.580 46.580 44.758 1.822 RESID 102 (G): H 7.870 7.870 7.617 0.253 RESID 103 (I): HA 3.591 3.591 4.272 -0.681 RESID 103 (I): CA 61.687 61.687 60.068 1.619 RESID 103 (I): CB 38.605 38.605 38.643 -0.038 RESID 103 (I): H 8.077 8.077 8.389 -0.312 RESID 104 (K): HA 3.982 3.982 4.268 -0.286 RESID 104 (K): CA 57.339 57.339 55.482 1.857 RESID 104 (K): CB 33.325 33.325 33.020 0.305 RESID 104 (K): H 7.430 7.430 8.507 -1.077 RESID 105 (A): HA 4.940 4.940 4.967 -0.027 RESID 105 (A): CA 49.531 49.531 50.438 -0.907 RESID 105 (A): CB 18.313 18.313 19.319 -1.006 RESID 105 (A): H 8.607 8.607 8.741 -0.134 RESID 106 (H): HA 5.099 5.099 4.522 0.577 RESID 106 (H): CA 56.337 56.337 56.769 -0.432 RESID 106 (H): CB 29.845 29.845 30.892 -1.047 RESID 106 (H): H 9.275 9.275 8.723 0.552 RESID 107 (S): HA 4.984 4.984 4.659 0.325 RESID 107 (S): CA 58.758 58.758 57.557 1.201 RESID 107 (S): CB 67.454 67.454 65.486 1.968 RESID 107 (S): H 8.499 8.499 8.362 0.137 RESID 108 (T): HA 4.884 4.884 4.828 0.056 RESID 108 (T): CA 62.078 62.078 60.393 1.685 RESID 108 (T): CB 70.692 70.692 70.014 0.678 RESID 108 (T): H 10.133 10.133 8.470 1.663 RESID 109 (A): HA 4.142 4.142 4.140 0.002 RESID 109 (A): CA 56.112 56.112 54.823 1.289 RESID 109 (A): CB 18.161 18.161 18.426 -0.265 RESID 109 (A): H 9.023 9.023 8.686 0.337 RESID 110 (L): HA 4.214 4.214 4.360 -0.146 RESID 110 (L): CA 58.030 58.030 57.409 0.621 RESID 110 (L): CB 41.126 41.126 40.885 0.242 RESID 110 (L): H 8.186 8.186 8.080 0.106 RESID 111 (T): HA 4.072 4.072 4.014 0.058 RESID 111 (T): CA 66.640 66.640 65.969 0.671 RESID 111 (T): CB 67.838 67.838 68.456 -0.618 RESID 111 (T): H 8.100 8.100 8.118 -0.018 RESID 112 (A): HA 3.830 3.830 4.507 -0.677 RESID 112 (A): CA 56.145 56.145 52.086 4.059 RESID 112 (A): CB 17.510 17.510 18.953 -1.443 RESID 112 (A): H 7.431 7.431 7.350 0.081 RESID 113 (E): HA 4.080 4.080 4.442 -0.362 RESID 113 (E): CA 59.571 59.571 57.649 1.922 RESID 113 (E): CB 29.823 29.823 31.519 -1.696 RESID 113 (E): H 7.959 7.959 8.219 -0.260 RESID 114 (L): HA 4.059 4.059 4.562 -0.503 RESID 114 (L): CA 58.025 58.025 55.979 2.046 RESID 114 (L): CB 41.384 41.384 40.461 0.923 RESID 114 (L): H 8.502 8.502 7.816 0.686 RESID 115 (A): HA 4.081 4.081 4.150 -0.069 RESID 115 (A): CA 56.410 56.410 55.155 1.255 RESID 115 (A): CB 18.856 18.856 18.353 0.503 RESID 115 (A): H 8.825 8.825 7.939 0.886 RESID 116 (K): HA 4.341 4.341 4.382 -0.041 RESID 116 (K): CA 59.528 59.528 58.554 0.974 RESID 116 (K): CB 32.562 32.562 31.878 0.684 RESID 116 (K): H 7.623 7.623 8.300 -0.677 RESID 117 (K): HA 4.093 4.093 4.089 0.004 RESID 117 (K): CA 59.476 59.476 58.745 0.731 RESID 117 (K): CB 32.736 32.736 31.881 0.855 RESID 117 (K): H 8.064 8.064 8.096 -0.032 RESID 118 (N): HA 4.885 4.885 4.748 0.137 RESID 118 (N): CA 53.574 53.574 53.502 0.072 RESID 118 (N): CB 39.801 39.801 39.735 0.066 RESID 118 (N): H 7.952 7.952 7.797 0.155 RESID 119 (G): CA 46.203 46.203 44.741 1.462 RESID 119 (G): H 7.761 7.761 7.529 0.232 RESID 120 (Y): HA 4.813 4.813 4.765 0.048 RESID 120 (Y): CA 57.818 57.818 57.218 0.600 RESID 120 (Y): CB 40.701 40.701 39.441 1.260 RESID 120 (Y): H 8.246 8.246 8.092 0.154 RESID 121 (E): HA 4.141 4.141 4.216 -0.075 RESID 121 (E): CA 57.223 57.223 56.202 1.022 RESID 121 (E): CB 30.552 30.552 30.572 -0.020 RESID 121 (E): H 7.984 7.984 8.901 -0.917 RESID 122 (E): HA 4.383 4.383 4.655 -0.272 RESID 122 (E): CA 55.488 55.488 53.811 1.677 RESID 122 (E): CB 31.831 31.831 29.398 2.433 RESID 122 (E): H 8.252 8.252 8.624 -0.372 RESID 123 (P): HA 4.736 4.736 4.396 0.340 RESID 123 (P): CB 31.276 31.276 33.040 -1.764 RESID 124 (L): HA 3.992 3.992 3.943 0.049 RESID 124 (L): CA 58.045 58.045 56.450 1.595 RESID 124 (L): CB 44.224 44.224 42.056 2.167 RESID 124 (L): H 8.782 8.782 8.308 0.474 RESID 125 (G): CA 47.343 47.343 46.039 1.304 RESID 125 (G): H 7.380 7.380 8.154 -0.774 RESID 126 (D): HA 4.453 4.453 4.751 -0.298 RESID 126 (D): CA 54.623 54.623 52.993 1.630 RESID 126 (D): CB 40.482 40.482 40.648 -0.166 RESID 126 (D): H 9.730 9.730 7.837 1.893 RESID 127 (L): HA 4.394 4.394 4.720 -0.326 RESID 127 (L): CA 54.980 54.980 53.366 1.614 RESID 127 (L): CB 41.331 41.331 45.285 -3.954 RESID 127 (L): H 8.495 8.495 7.383 1.112 RESID 128 (Q): HA 4.523 4.523 4.638 -0.115 RESID 128 (Q): CA 54.631 54.631 55.186 -0.555 RESID 128 (Q): CB 29.933 29.933 29.613 0.320 RESID 128 (Q): H 7.918 7.918 8.416 -0.498 RESID 129 (T): HA 4.411 4.411 4.159 0.252 RESID 129 (T): CA 68.993 68.993 66.061 2.933 RESID 129 (T): CB 67.810 67.810 68.553 -0.744 RESID 129 (T): H 8.406 8.406 8.308 0.098 RESID 130 (V): HA 5.127 5.127 4.461 0.666 RESID 130 (V): CA 62.323 62.323 61.928 0.395 RESID 130 (V): CB 34.776 34.776 32.328 2.448 RESID 130 (V): H 7.544 7.544 7.904 -0.360 RESID 131 (T): HA 4.699 4.699 4.658 0.041 RESID 131 (T): CB 71.610 71.610 70.896 0.714 RESID 131 (T): H 8.658 8.658 8.282 0.376 RESID 132 (N): HA 5.386 5.386 4.977 0.409 RESID 132 (N): CA 53.824 53.824 52.476 1.348 RESID 132 (N): CB 41.101 41.101 39.768 1.333 RESID 132 (N): H 8.973 8.973 8.518 0.455 RESID 133 (L): HA 4.505 4.505 4.217 0.288 RESID 133 (L): CA 53.926 53.926 54.479 -0.553 RESID 133 (L): CB 45.807 45.807 42.593 3.214 RESID 133 (L): H 9.203 9.203 8.560 0.643 RESID 134 (K): HA 4.791 4.791 4.453 0.338 RESID 134 (K): CA 55.768 55.768 55.874 -0.106 RESID 134 (K): CB 35.159 35.159 32.950 2.209 RESID 134 (K): H 8.014 8.014 7.414 0.600 RESID 135 (F): HA 4.815 4.815 4.682 0.133 RESID 135 (F): CA 55.734 55.734 55.834 -0.100 RESID 135 (F): CB 41.083 41.083 37.257 3.826 RESID 135 (F): H 8.700 8.700 8.624 0.076 RESID 136 (G): CA 47.889 47.889 46.830 1.059 RESID 136 (G): H 8.844 8.844 8.212 0.632 RESID 137 (N): HA 4.710 4.710 4.937 -0.227 RESID 137 (N): CB 38.567 38.567 39.980 -1.413 RESID 138 (M): HA 5.112 5.112 4.787 0.325 RESID 138 (M): CA 55.276 55.276 54.453 0.823 RESID 138 (M): CB 34.375 34.375 35.621 -1.246 RESID 138 (M): H 8.281 8.281 7.573 0.708 RESID 139 (K): HA 4.757 4.757 4.516 0.241 RESID 139 (K): CB 35.153 35.153 34.489 0.664 RESID 139 (K): H 7.912 7.912 8.523 -0.611 RESID 140 (V): HA 4.673 4.673 4.253 0.420 RESID 140 (V): CB 36.675 36.675 35.492 1.183 RESID 140 (V): H 8.641 8.641 8.411 0.230 RESID 141 (E): HA 5.797 5.797 5.230 0.567 RESID 141 (E): CA 54.443 54.443 54.114 0.329 RESID 141 (E): CB 34.480 34.480 33.520 0.959 RESID 141 (E): H 9.505 9.505 9.253 0.252 RESID 142 (T): HA 5.456 5.456 5.224 0.232 RESID 142 (T): CA 60.767 60.767 61.226 -0.459 RESID 142 (T): CB 69.189 69.189 70.517 -1.328 RESID 142 (T): H 9.574 9.574 8.217 1.357 RESID 143 (F): HA 6.015 6.015 4.883 1.132 RESID 143 (F): CA 54.928 54.928 58.298 -3.370 RESID 143 (F): CB 43.210 43.210 42.370 0.840 RESID 143 (F): H 8.716 8.716 8.093 0.623 RESID 144 (Y): HA 5.259 5.259 4.730 0.529 RESID 144 (Y): CA 53.578 53.578 52.860 0.718 RESID 144 (Y): CB 38.782 38.782 38.668 0.114 RESID 144 (Y): H 8.822 8.822 8.263 0.559 RESID 145 (P): HA 3.721 3.721 3.826 -0.105 RESID 145 (P): CA 62.689 62.689 62.760 -0.070 RESID 145 (P): CB 32.733 32.733 32.098 0.635 RESID 146 (G): CA 43.650 43.650 43.827 -0.177 RESID 147 (K): HA 4.046 4.046 4.365 -0.319 RESID 147 (K): CA 56.338 56.338 56.397 -0.059 RESID 147 (K): CB 34.464 34.464 33.179 1.285 RESID 147 (K): H 7.888 7.888 7.953 -0.065 RESID 148 (G): CA 47.784 47.784 46.638 1.146 RESID 148 (G): H 7.902 7.902 8.147 -0.245 RESID 149 (H): HA 3.054 3.054 3.572 -0.518 RESID 149 (H): CA 59.464 59.464 58.081 1.383 RESID 149 (H): CB 27.613 27.613 30.214 -2.601 RESID 149 (H): H 6.713 6.713 7.750 -1.037 RESID 150 (T): HA 4.663 4.663 4.665 -0.002 RESID 150 (T): CB 73.401 73.401 71.513 1.888 RESID 150 (T): H 7.394 7.394 7.192 0.202 RESID 151 (E): HA 3.529 3.529 4.372 -0.843 RESID 151 (E): CA 58.556 58.556 58.275 0.281 RESID 151 (E): CB 30.848 30.848 30.097 0.751 RESID 151 (E): H 9.758 9.758 8.884 0.874 RESID 152 (D): HA 4.467 4.467 4.774 -0.307 RESID 152 (D): CA 53.927 53.927 53.121 0.806 RESID 152 (D): CB 42.095 42.095 42.314 -0.219 RESID 152 (D): H 9.582 9.582 7.636 1.946 RESID 153 (N): HA 4.685 4.685 4.757 -0.072 RESID 153 (N): CB 39.479 39.479 38.703 0.777 RESID 153 (N): H 6.489 6.489 7.915 -1.426 RESID 154 (I): HA 5.409 5.409 4.958 0.451 RESID 154 (I): CA 60.070 60.070 59.401 0.669 RESID 154 (I): CB 42.288 42.288 42.484 -0.196 RESID 154 (I): H 8.274 8.274 8.006 0.268 RESID 155 (V): HA 5.109 5.109 4.659 0.450 RESID 155 (V): CA 59.161 59.161 59.998 -0.837 RESID 155 (V): CB 33.993 33.993 35.146 -1.153 RESID 155 (V): H 9.170 9.170 8.658 0.512 RESID 156 (V): HA 5.128 5.128 4.374 0.754 RESID 156 (V): CA 61.281 61.281 62.390 -1.109 RESID 156 (V): CB 35.034 35.034 32.772 2.262 RESID 156 (V): H 7.945 7.945 7.914 0.031 RESID 157 (W): HA 5.538 5.538 5.227 0.311 RESID 157 (W): CA 54.631 54.631 55.389 -0.758 RESID 157 (W): CB 34.499 34.499 33.003 1.496 RESID 157 (W): H 10.210 10.210 9.513 0.697 RESID 158 (L): HA 5.175 5.175 4.588 0.587 RESID 158 (L): CA 50.707 50.707 51.297 -0.590 RESID 158 (L): CB 41.517 41.517 42.117 -0.600 RESID 158 (L): H 7.972 7.972 8.110 -0.138 RESID 159 (P): HA 3.677 3.677 4.127 -0.450 RESID 159 (P): CA 64.344 64.344 63.893 0.451 RESID 159 (P): CB 32.898 32.898 31.906 0.992 RESID 160 (Q): HA 3.935 3.935 3.874 0.061 RESID 160 (Q): CA 57.495 57.495 57.153 0.342 RESID 160 (Q): CB 28.617 28.617 28.980 -0.363 RESID 160 (Q): H 8.800 8.800 8.088 0.712 RESID 161 (Y): HA 4.698 4.698 4.571 0.127 RESID 161 (Y): CB 42.442 42.442 38.759 3.683 RESID 161 (Y): H 6.788 6.788 7.252 -0.464 RESID 162 (N): HA 3.369 3.369 3.671 -0.302 RESID 162 (N): CA 55.070 55.070 54.330 0.740 RESID 162 (N): CB 36.210 36.210 37.067 -0.857 RESID 162 (N): H 7.515 7.515 7.991 -0.476 RESID 163 (I): HA 4.525 4.525 4.366 0.159 RESID 163 (I): CA 60.702 60.702 61.131 -0.429 RESID 163 (I): CB 41.734 41.734 38.805 2.929 RESID 163 (I): H 6.222 6.222 7.291 -1.069 RESID 164 (L): HA 5.318 5.318 5.331 -0.013 RESID 164 (L): CA 52.946 52.946 53.234 -0.289 RESID 164 (L): CB 46.438 46.438 46.100 0.338 RESID 164 (L): H 8.891 8.891 9.034 -0.143 RESID 165 (V): HA 4.307 4.307 4.617 -0.310 RESID 165 (V): CA 62.304 62.304 61.260 1.044 RESID 165 (V): CB 30.070 30.070 31.227 -1.157 RESID 165 (V): H 10.410 10.410 8.533 1.877 RESID 166 (G): CA 46.043 46.043 46.187 -0.144 RESID 166 (G): H 8.498 8.498 8.826 -0.328 RESID 167 (G): CA 45.572 45.572 44.502 1.070 RESID 167 (G): H 7.850 7.850 8.057 -0.207 RESID 168 (C): HA 4.390 4.390 4.159 0.231 RESID 168 (C): CA 62.028 62.028 61.176 0.852 RESID 168 (C): CB 27.570 27.570 25.777 1.793 RESID 168 (C): H 8.294 8.294 8.527 -0.233 RESID 169 (L): HA 3.938 3.938 4.217 -0.279 RESID 169 (L): CA 56.617 56.617 57.367 -0.750 RESID 169 (L): CB 44.233 44.233 42.559 1.674 RESID 169 (L): H 6.691 6.691 7.987 -1.296 RESID 170 (V): HA 4.458 4.458 4.195 0.263 RESID 170 (V): CA 60.979 60.979 61.928 -0.949 RESID 170 (V): CB 34.100 34.100 31.277 2.823 RESID 170 (V): H 7.590 7.590 7.552 0.038 RESID 171 (K): H 8.497 8.497 8.569 -0.072 RESID 172 (S): HA 4.545 4.545 4.873 -0.328 RESID 172 (S): CA 58.000 58.000 56.918 1.082 RESID 172 (S): CB 64.511 64.511 65.193 -0.682 RESID 172 (S): H 8.291 8.291 8.418 -0.127 RESID 173 (T): HA 3.161 3.161 3.822 -0.661 RESID 173 (T): CA 65.228 65.228 65.295 -0.067 RESID 173 (T): CB 68.382 68.382 68.942 -0.560 RESID 173 (T): H 8.340 8.340 8.955 -0.615 RESID 174 (S): HA 4.307 4.307 4.628 -0.321 RESID 174 (S): CA 59.126 59.126 58.598 0.528 RESID 174 (S): CB 63.675 63.675 63.002 0.673 RESID 174 (S): H 7.940 7.940 8.350 -0.410 RESID 175 (A): HA 4.521 4.521 4.663 -0.142 RESID 175 (A): CA 52.975 52.975 51.502 1.473 RESID 175 (A): CB 19.955 19.955 21.592 -1.637 RESID 175 (A): H 7.733 7.733 7.738 -0.005 RESID 176 (K): HA 4.581 4.581 4.446 0.135 RESID 176 (K): CA 55.233 55.233 55.987 -0.754 RESID 176 (K): CB 33.382 33.382 33.065 0.317 RESID 176 (K): H 8.903 8.903 8.608 0.295 RESID 177 (D): HA 4.684 4.684 4.585 0.099 RESID 177 (D): CB 43.202 43.202 42.169 1.033 RESID 177 (D): H 7.858 7.858 7.343 0.515 RESID 178 (L): HA 3.985 3.985 4.072 -0.087 RESID 178 (L): CA 56.328 56.328 56.311 0.017 RESID 178 (L): CB 42.563 42.563 41.964 0.599 RESID 178 (L): H 8.430 8.430 8.615 -0.185 RESID 179 (G): CA 45.711 45.711 44.543 1.168 RESID 179 (G): H 8.880 8.880 7.879 1.001 RESID 180 (N): HA 4.772 4.772 4.776 -0.004 RESID 180 (N): CA 54.360 54.360 53.231 1.129 RESID 180 (N): CB 38.302 38.302 38.876 -0.574 RESID 181 (V): HA 4.706 4.706 4.516 0.190 RESID 181 (V): CB 31.764 31.764 31.631 0.133 RESID 181 (V): H 8.776 8.776 8.395 0.381 RESID 182 (A): HA 4.138 4.138 4.125 0.013 RESID 182 (A): CA 56.081 56.081 54.518 1.563 RESID 182 (A): CB 18.661 18.661 18.803 -0.142 RESID 182 (A): H 8.170 8.170 8.006 0.164 RESID 183 (D): HA 4.941 4.941 4.692 0.249 RESID 183 (D): CA 53.039 53.039 53.304 -0.265 RESID 183 (D): CB 42.226 42.226 40.970 1.256 RESID 183 (D): H 7.837 7.837 8.448 -0.611 RESID 184 (A): HA 4.356 4.356 4.277 0.079 RESID 184 (A): CA 51.689 51.689 50.821 0.868 RESID 184 (A): CB 22.565 22.565 21.721 0.844 RESID 184 (A): H 6.954 6.954 7.030 -0.076 RESID 185 (Y): HA 4.599 4.599 4.706 -0.107 RESID 185 (Y): CA 57.120 57.120 57.434 -0.314 RESID 185 (Y): CB 38.673 38.673 37.319 1.353 RESID 185 (Y): H 8.883 8.883 8.560 0.323 RESID 186 (V): HA 4.099 4.099 4.016 0.083 RESID 186 (V): CA 67.481 67.481 65.813 1.668 RESID 186 (V): CB 31.929 31.929 31.694 0.235 RESID 186 (V): H 8.659 8.659 8.312 0.347 RESID 187 (N): HA 4.780 4.780 4.644 0.136 RESID 187 (N): CA 55.924 55.924 55.359 0.565 RESID 187 (N): CB 38.271 38.271 38.554 -0.283 RESID 187 (N): H 8.861 8.861 8.636 0.225 RESID 188 (E): HA 4.504 4.504 4.529 -0.025 RESID 188 (E): CA 58.248 58.248 56.696 1.552 RESID 188 (E): CB 31.277 31.277 30.536 0.741 RESID 188 (E): H 7.894 7.894 8.101 -0.207 RESID 189 (W): HA 4.717 4.717 4.467 0.250 RESID 189 (W): CB 31.079 31.079 28.835 2.244 RESID 189 (W): H 7.922 7.922 8.740 -0.818 RESID 190 (S): HA 4.002 4.002 4.122 -0.120 RESID 190 (S): CA 62.411 62.411 61.770 0.641 RESID 190 (S): CB 62.212 62.212 62.907 -0.695 RESID 190 (S): H 8.582 8.582 8.491 0.091 RESID 191 (T): HA 4.016 4.016 4.241 -0.225 RESID 191 (T): CA 66.619 66.619 65.834 0.785 RESID 191 (T): CB 68.763 68.763 68.765 -0.002 RESID 191 (T): H 7.603 7.603 7.345 0.258 RESID 192 (S): HA 4.230 4.230 4.392 -0.162 RESID 192 (S): CA 62.522 62.522 61.319 1.204 RESID 192 (S): CB 62.300 62.300 63.038 -0.738 RESID 192 (S): H 8.461 8.461 8.206 0.255 RESID 193 (I): HA 3.731 3.731 3.912 -0.181 RESID 193 (I): CA 64.669 64.669 62.782 1.887 RESID 193 (I): CB 36.122 36.122 36.405 -0.283 RESID 193 (I): H 8.164 8.164 8.405 -0.241 RESID 194 (E): HA 4.049 4.049 4.052 -0.003 RESID 194 (E): CA 60.830 60.830 59.461 1.369 RESID 194 (E): CB 29.302 29.302 28.955 0.347 RESID 194 (E): H 8.631 8.631 7.941 0.690 RESID 195 (N): HA 4.542 4.542 4.703 -0.161 RESID 195 (N): CA 55.906 55.906 55.283 0.623 RESID 195 (N): CB 37.672 37.672 38.627 -0.955 RESID 195 (N): H 8.655 8.655 7.666 0.989 RESID 196 (V): HA 3.591 3.591 4.045 -0.454 RESID 196 (V): CA 67.745 67.745 64.785 2.960 RESID 196 (V): CB 31.762 31.762 31.598 0.164 RESID 196 (V): H 7.733 7.733 8.006 -0.273 RESID 197 (L): HA 4.000 4.000 4.836 -0.836 RESID 197 (L): CA 57.727 57.727 55.455 2.272 RESID 197 (L): CB 42.667 42.667 42.118 0.549 RESID 197 (L): H 8.166 8.166 7.260 0.906 RESID 198 (K): HA 3.946 3.946 4.357 -0.411 RESID 198 (K): CA 58.239 58.239 57.871 0.368 RESID 198 (K): CB 33.405 33.405 32.678 0.727 RESID 198 (K): H 8.015 8.015 7.581 0.434 RESID 199 (R): HA 3.613 3.613 4.432 -0.819 RESID 199 (R): CA 58.809 58.809 57.654 1.155 RESID 199 (R): CB 30.691 30.691 32.603 -1.912 RESID 199 (R): H 7.088 7.088 7.657 -0.569 RESID 200 (Y): HA 4.414 4.414 4.352 0.062 RESID 200 (Y): CA 55.158 55.158 56.184 -1.026 RESID 200 (Y): CB 36.936 36.936 35.719 1.217 RESID 200 (Y): H 7.236 7.236 7.745 -0.509 RESID 201 (R): HA 4.256 4.256 4.097 0.159 RESID 201 (R): CA 57.356 57.356 58.151 -0.795 RESID 201 (R): CB 30.966 30.966 30.438 0.528 RESID 201 (R): H 7.847 7.847 7.388 0.459 RESID 202 (N): HA 4.965 4.965 4.548 0.417 RESID 202 (N): CA 52.781 52.781 54.084 -1.303 RESID 202 (N): CB 38.880 38.880 38.042 0.838 RESID 202 (N): H 8.518 8.518 8.326 0.192 RESID 203 (I): HA 4.075 4.075 4.599 -0.524 RESID 203 (I): CA 63.082 63.082 60.743 2.339 RESID 203 (I): CB 41.373 41.373 41.287 0.086 RESID 203 (I): H 8.216 8.216 7.984 0.232 RESID 204 (N): HA 5.117 5.117 4.655 0.462 RESID 204 (N): CA 54.624 54.624 54.867 -0.242 RESID 204 (N): CB 40.022 40.022 40.213 -0.191 RESID 204 (N): H 9.379 9.379 9.193 0.186 RESID 205 (A): HA 4.989 4.989 4.685 0.304 RESID 205 (A): CA 51.751 51.751 52.039 -0.289 RESID 205 (A): CB 22.065 22.065 21.507 0.558 RESID 205 (A): H 7.410 7.410 7.549 -0.139 RESID 206 (V): HA 5.295 5.295 4.817 0.478 RESID 206 (V): CA 60.433 60.433 61.394 -0.961 RESID 206 (V): CB 34.781 34.781 34.202 0.579 RESID 206 (V): H 8.749 8.749 8.491 0.258 RESID 207 (V): HA 4.614 4.614 4.521 0.093 RESID 207 (V): CB 34.005 34.005 32.308 1.697 RESID 207 (V): H 8.957 8.957 9.005 -0.048 RESID 208 (P): HA 4.833 4.833 4.740 0.093 RESID 208 (P): CA 62.246 62.246 62.905 -0.659 RESID 208 (P): CB 32.790 32.790 32.618 0.172 RESID 209 (G): CA 47.562 47.562 45.159 2.403 RESID 209 (G): H 7.194 7.194 8.308 -1.114 RESID 210 (H): HA 4.567 4.567 5.514 -0.947 RESID 210 (H): CA 55.305 55.305 55.098 0.207 RESID 210 (H): CB 31.061 31.061 33.054 -1.993 RESID 210 (H): H 7.725 7.725 7.285 0.440 RESID 211 (G): CA 44.100 44.100 45.416 -1.316 RESID 211 (G): H 9.240 9.240 8.443 0.797 RESID 212 (E): HA 4.255 4.255 4.554 -0.299 RESID 212 (E): CA 57.416 57.416 54.832 2.584 RESID 212 (E): CB 30.621 30.621 32.136 -1.515 RESID 212 (E): H 8.272 8.272 8.034 0.238 RESID 213 (V): HA 3.916 3.916 4.167 -0.251 RESID 213 (V): CA 64.124 64.124 63.308 0.816 RESID 213 (V): CB 32.553 32.553 32.058 0.495 RESID 213 (V): H 8.336 8.336 8.376 -0.040 RESID 214 (G): CA 46.137 46.137 45.976 0.161 RESID 214 (G): H 8.127 8.127 8.936 -0.809 RESID 215 (D): HA 4.916 4.916 4.743 0.173 RESID 215 (D): CA 52.956 52.956 53.439 -0.483 RESID 215 (D): CB 41.904 41.904 42.037 -0.133 RESID 215 (D): H 8.396 8.396 7.869 0.527 RESID 216 (K): HA 3.964 3.964 4.163 -0.199 RESID 216 (K): CA 60.209 60.209 58.515 1.694 RESID 216 (K): CB 32.629 32.629 31.707 0.922 RESID 216 (K): H 8.658 8.658 8.760 -0.102 RESID 217 (G): CA 47.400 47.400 46.636 0.763 RESID 217 (G): H 9.270 9.270 8.193 1.077 RESID 218 (L): HA 4.278 4.278 4.191 0.087 RESID 218 (L): CA 59.919 59.919 57.116 2.803 RESID 218 (L): CB 41.844 41.844 41.943 -0.099 RESID 218 (L): H 8.500 8.500 7.744 0.756 RESID 219 (L): HA 4.052 4.052 4.184 -0.132 RESID 219 (L): CA 60.061 60.061 57.294 2.767 RESID 219 (L): CB 40.768 40.768 40.894 -0.126 RESID 219 (L): H 8.055 8.055 7.845 0.210 RESID 220 (L): HA 4.098 4.098 4.048 0.050 RESID 220 (L): CA 58.225 58.225 57.555 0.670 RESID 220 (L): CB 40.447 40.447 41.028 -0.581 RESID 220 (L): H 6.978 6.978 7.566 -0.588 RESID 221 (H): HA 4.525 4.525 4.369 0.156 RESID 221 (H): CA 58.983 58.983 59.406 -0.423 RESID 221 (H): CB 30.038 30.038 29.429 0.609 RESID 221 (H): H 8.833 8.833 7.689 1.144 RESID 222 (T): HA 4.457 4.457 3.726 0.731 RESID 222 (T): CA 68.959 68.959 66.235 2.724 RESID 222 (T): CB 68.872 68.872 68.156 0.716 RESID 222 (T): H 7.693 7.693 7.732 -0.039 RESID 223 (L): HA 3.916 3.916 4.096 -0.180 RESID 223 (L): CA 58.587 58.587 57.649 0.938 RESID 223 (L): CB 41.673 41.673 41.796 -0.123 RESID 223 (L): H 7.479 7.479 7.556 -0.077 RESID 224 (D): HA 4.359 4.359 4.612 -0.253 RESID 224 (D): CA 57.672 57.672 55.553 2.119 RESID 224 (D): CB 40.495 40.495 41.509 -1.014 RESID 224 (D): H 7.707 7.707 7.803 -0.096 RESID 225 (L): HA 3.991 3.991 4.454 -0.463 RESID 225 (L): CA 56.484 56.484 54.715 1.769 RESID 225 (L): CB 42.498 42.498 43.183 -0.685 RESID 225 (L): H 7.405 7.405 7.736 -0.331 RESID 226 (L): HA 4.055 4.055 4.503 -0.448 RESID 226 (L): CA 55.487 55.487 54.537 0.950 RESID 226 (L): CB 43.958 43.958 42.605 1.353 RESID 226 (L): H 7.078 7.078 7.728 -0.650 N HA C CA CB H RESID 4 (V): ----- -0.519 ----- 0.421 -0.709 -0.456 RESID 5 (E): ----- -0.127 ----- 0.607 -0.687 -0.020 RESID 6 (K): ----- 0.140 ----- -0.160 0.413 -0.078 RESID 7 (T): ----- 0.108 ----- -0.246 1.008 -0.089 RESID 8 (V): ----- 0.578 ----- 0.111 1.908 0.681 RESID 9 (I): ----- 0.109 ----- -0.023 1.578 0.738 RESID 10 (K): ----- 0.301 ----- -0.077 3.306 0.191 RESID 11 (N): ----- 0.248 ----- -1.046 -0.888 0.175 RESID 12 (E): ----- 0.127 ----- 1.488 0.650 0.148 RESID 13 (T): ----- 0.193 ----- -1.354 0.548 -0.408 RESID 14 (G): ----- ----- ----- 0.918 ----- -0.616 RESID 15 (T): ----- -0.138 ----- -1.841 0.638 0.224 RESID 16 (I): ----- 0.440 ----- 0.859 3.138 -0.441 RESID 17 (S): ----- 0.086 ----- 0.267 1.216 0.867 RESID 18 (I): ----- 0.877 ----- -0.554 0.846 0.863 RESID 19 (S): ----- 0.922 ----- 0.290 1.633 1.129 RESID 20 (Q): ----- -0.167 ----- 2.915 1.912 -0.136 RESID 21 (L): ----- 0.575 ----- -0.214 0.775 0.215 RESID 22 (N): ----- -0.110 ----- -0.201 0.169 0.872 RESID 23 (K): ----- -0.712 ----- 3.743 -0.648 ----- RESID 24 (N): ----- 0.261 ----- 1.262 -0.535 0.459 RESID 25 (V): ----- -0.350 ----- 1.644 -0.793 0.088 RESID 26 (W): ----- -0.100 ----- 0.322 -1.858 0.173 RESID 27 (V): ----- 0.182 ----- 0.113 1.466 1.392 RESID 28 (H): ----- 0.608 ----- -0.453 2.977 -0.234 RESID 29 (T): ----- 1.206 ----- 0.411 3.735 0.545 RESID 30 (E): ----- 1.392 ----- -1.511 3.680 0.580 RESID 31 (L): ----- 0.215 ----- ----- 0.703 0.855 RESID 32 (G): ----- ----- ----- -1.406 ----- 0.058 RESID 33 (S): ----- 0.224 ----- -0.644 -0.182 -0.011 RESID 34 (F): ----- 0.188 ----- ----- 2.425 -0.226 RESID 35 (N): ----- -0.117 ----- 0.759 -0.140 ----- RESID 36 (G): ----- ----- ----- 0.444 ----- -0.076 RESID 37 (E): ----- -0.005 ----- 0.016 0.283 -0.508 RESID 38 (A): ----- 0.295 ----- 0.348 -0.339 -0.232 RESID 39 (V): ----- 0.254 ----- 0.945 2.844 0.403 RESID 40 (P): ----- 0.665 ----- -0.152 0.877 ----- RESID 41 (S): ----- -0.259 ----- ----- 0.752 -0.327 RESID 42 (N): ----- 1.826 ----- -2.540 3.626 0.933 RESID 43 (G): ----- ----- ----- -0.567 ----- 0.614 RESID 44 (L): ----- 0.598 ----- -1.733 3.420 0.966 RESID 45 (V): ----- -0.274 ----- 1.729 2.510 1.366 RESID 46 (L): ----- 0.468 ----- -0.838 0.288 0.555 RESID 47 (N): ----- -0.189 ----- ----- -0.130 0.495 RESID 48 (T): ----- 0.533 ----- -0.213 0.443 -0.321 RESID 49 (S): ----- -0.390 ----- 1.425 -0.351 ----- RESID 50 (K): ----- 0.112 ----- ----- -0.481 0.460 RESID 51 (G): ----- ----- ----- -0.604 ----- -0.634 RESID 52 (L): ----- 0.750 ----- -1.678 1.143 0.839 RESID 53 (V): ----- -0.094 ----- -0.301 -0.267 0.916 RESID 54 (L): ----- 0.548 ----- -0.836 -0.903 0.730 RESID 55 (V): ----- 0.281 ----- 1.030 0.359 0.701 RESID 56 (D): ----- 0.480 ----- ----- 0.802 0.728 RESID 57 (S): ----- -0.004 ----- -3.094 2.237 -0.072 RESID 58 (S): ----- -0.295 ----- 1.258 0.223 -0.705 RESID 59 (W): ----- -0.453 ----- -1.281 1.645 -0.946 RESID 60 (D): ----- -0.499 ----- -0.438 -1.867 -0.688 RESID 61 (D): ----- 0.294 ----- 1.689 2.018 -0.164 RESID 62 (K): ----- -0.055 ----- 1.556 0.421 -0.241 RESID 63 (L): ----- 0.009 ----- 0.611 2.148 1.689 RESID 64 (T): ----- 0.372 ----- 1.757 0.665 -0.580 RESID 65 (K): ----- -0.203 ----- 1.488 0.224 0.558 RESID 66 (E): ----- -0.095 ----- ----- 0.251 -0.170 RESID 67 (L): ----- -0.294 ----- 2.195 -0.979 0.959 RESID 68 (I): ----- -0.819 ----- 2.183 -0.693 0.358 RESID 69 (E): ----- -0.237 ----- 2.662 0.218 0.027 RESID 70 (M): ----- -0.734 ----- 3.194 -1.372 0.761 RESID 71 (V): ----- -0.250 ----- -0.065 -0.155 0.944 RESID 72 (E): ----- 0.055 ----- 1.918 0.104 0.826 RESID 74 (K): ----- -0.172 ----- 0.170 -0.764 -0.109 RESID 75 (F): ----- 0.086 ----- -0.135 -0.183 0.225 RESID 76 (Q): ----- 0.048 ----- -0.381 -0.303 -0.541 RESID 77 (K): ----- -0.056 ----- 0.530 3.114 -0.059 RESID 78 (R): ----- -0.034 ----- -0.812 0.846 -0.403 RESID 79 (V): ----- 0.512 ----- -0.238 0.830 1.560 RESID 80 (T): ----- -0.071 ----- 1.636 -1.020 0.615 RESID 81 (D): ----- 0.279 ----- -0.380 2.571 -0.317 RESID 82 (V): ----- 1.136 ----- -1.714 0.433 0.362 RESID 83 (I): ----- -0.006 ----- -0.200 1.911 0.692 RESID 84 (I): ----- 0.689 ----- -1.249 -0.236 0.103 RESID 85 (T): ----- 0.150 ----- 2.100 0.216 2.611 RESID 86 (H): ----- -0.192 ----- ----- -3.377 ----- RESID 87 (A): ----- -0.063 ----- 0.516 -0.196 0.282 RESID 88 (H): ----- 0.767 ----- -2.265 2.492 -1.780 RESID 89 (A): ----- -0.353 ----- 1.320 0.830 ----- RESID 90 (D): ----- -0.964 ----- 2.550 -4.724 0.010 RESID 91 (R): ----- -0.794 ----- -1.075 0.953 -1.187 RESID 92 (I): ----- -0.686 ----- 1.438 6.429 0.038 RESID 93 (G): ----- ----- ----- 0.100 ----- 0.490 RESID 94 (G): ----- ----- ----- 0.493 ----- -0.495 RESID 95 (I): ----- 0.151 ----- 0.450 0.168 -0.035 RESID 96 (K): ----- -0.167 ----- 2.415 -0.159 0.712 RESID 97 (T): ----- -0.476 ----- 3.566 -0.786 0.010 RESID 98 (L): ----- -0.390 ----- 1.095 -1.847 0.454 RESID 99 (K): ----- -0.262 ----- ----- ----- 0.108 RESID 100 (E): ----- -0.323 ----- 2.201 -0.947 0.641 RESID 101 (R): ----- 0.004 ----- -1.280 0.412 -0.185 RESID 102 (G): ----- ----- ----- 1.822 ----- 0.253 RESID 103 (I): ----- -0.681 ----- 1.619 -0.038 -0.312 RESID 104 (K): ----- -0.286 ----- 1.857 0.305 -1.077 RESID 105 (A): ----- -0.027 ----- -0.907 -1.006 -0.134 RESID 106 (H): ----- 0.577 ----- -0.432 -1.047 0.552 RESID 107 (S): ----- 0.325 ----- 1.201 1.968 0.137 RESID 108 (T): ----- 0.056 ----- 1.685 0.678 1.663 RESID 109 (A): ----- 0.002 ----- 1.289 -0.265 0.337 RESID 110 (L): ----- -0.146 ----- 0.621 0.242 0.106 RESID 111 (T): ----- 0.058 ----- 0.671 -0.618 -0.018 RESID 112 (A): ----- -0.677 ----- 4.059 -1.443 0.081 RESID 113 (E): ----- -0.362 ----- 1.922 -1.696 -0.260 RESID 114 (L): ----- -0.503 ----- 2.046 0.923 0.686 RESID 115 (A): ----- -0.069 ----- 1.255 0.503 0.886 RESID 116 (K): ----- -0.041 ----- 0.974 0.684 -0.677 RESID 117 (K): ----- 0.004 ----- 0.731 0.855 -0.032 RESID 118 (N): ----- 0.137 ----- 0.072 0.066 0.155 RESID 119 (G): ----- ----- ----- 1.462 ----- 0.232 RESID 120 (Y): ----- 0.048 ----- 0.600 1.260 0.154 RESID 121 (E): ----- -0.075 ----- 1.022 -0.020 -0.917 RESID 122 (E): ----- -0.272 ----- 1.677 2.433 -0.372 RESID 123 (P): ----- 0.340 ----- ----- -1.764 ----- RESID 124 (L): ----- 0.049 ----- 1.595 2.167 0.474 RESID 125 (G): ----- ----- ----- 1.304 ----- -0.774 RESID 126 (D): ----- -0.298 ----- 1.630 -0.166 1.893 RESID 127 (L): ----- -0.326 ----- 1.614 -3.954 1.112 RESID 128 (Q): ----- -0.115 ----- -0.555 0.320 -0.498 RESID 129 (T): ----- 0.252 ----- 2.933 -0.744 0.098 RESID 130 (V): ----- 0.666 ----- 0.395 2.448 -0.360 RESID 131 (T): ----- 0.041 ----- ----- 0.714 0.376 RESID 132 (N): ----- 0.409 ----- 1.348 1.333 0.455 RESID 133 (L): ----- 0.288 ----- -0.553 3.214 0.643 RESID 134 (K): ----- 0.338 ----- -0.106 2.209 0.600 RESID 135 (F): ----- 0.133 ----- -0.100 3.826 0.076 RESID 136 (G): ----- ----- ----- 1.059 ----- 0.632 RESID 137 (N): ----- -0.227 ----- ----- -1.413 ----- RESID 138 (M): ----- 0.325 ----- 0.823 -1.246 0.708 RESID 139 (K): ----- 0.241 ----- ----- 0.664 -0.611 RESID 140 (V): ----- 0.420 ----- ----- 1.183 0.230 RESID 141 (E): ----- 0.567 ----- 0.329 0.959 0.252 RESID 142 (T): ----- 0.232 ----- -0.459 -1.328 1.357 RESID 143 (F): ----- 1.132 ----- -3.370 0.840 0.623 RESID 144 (Y): ----- 0.529 ----- 0.718 0.114 0.559 RESID 145 (P): ----- -0.105 ----- -0.070 0.635 ----- RESID 146 (G): ----- ----- ----- -0.177 ----- ----- RESID 147 (K): ----- -0.319 ----- -0.059 1.285 -0.065 RESID 148 (G): ----- ----- ----- 1.146 ----- -0.245 RESID 149 (H): ----- -0.518 ----- 1.383 -2.601 -1.037 RESID 150 (T): ----- -0.002 ----- ----- 1.888 0.202 RESID 151 (E): ----- -0.843 ----- 0.281 0.751 0.874 RESID 152 (D): ----- -0.307 ----- 0.806 -0.219 1.946 RESID 153 (N): ----- -0.072 ----- ----- 0.777 -1.426 RESID 154 (I): ----- 0.451 ----- 0.669 -0.196 0.268 RESID 155 (V): ----- 0.450 ----- -0.837 -1.153 0.512 RESID 156 (V): ----- 0.754 ----- -1.109 2.262 0.031 RESID 157 (W): ----- 0.311 ----- -0.758 1.496 0.697 RESID 158 (L): ----- 0.587 ----- -0.590 -0.600 -0.138 RESID 159 (P): ----- -0.450 ----- 0.451 0.992 ----- RESID 160 (Q): ----- 0.061 ----- 0.342 -0.363 0.712 RESID 161 (Y): ----- 0.127 ----- ----- 3.683 -0.464 RESID 162 (N): ----- -0.302 ----- 0.740 -0.857 -0.476 RESID 163 (I): ----- 0.159 ----- -0.429 2.929 -1.069 RESID 164 (L): ----- -0.013 ----- -0.289 0.338 -0.143 RESID 165 (V): ----- -0.310 ----- 1.044 -1.157 1.877 RESID 166 (G): ----- ----- ----- -0.144 ----- -0.328 RESID 167 (G): ----- ----- ----- 1.070 ----- -0.207 RESID 168 (C): ----- 0.231 ----- 0.852 1.793 -0.233 RESID 169 (L): ----- -0.279 ----- -0.750 1.674 -1.296 RESID 170 (V): ----- 0.263 ----- -0.949 2.823 0.038 RESID 171 (K): ----- ----- ----- ----- ----- -0.072 RESID 172 (S): ----- -0.328 ----- 1.082 -0.682 -0.127 RESID 173 (T): ----- -0.661 ----- -0.067 -0.560 -0.615 RESID 174 (S): ----- -0.321 ----- 0.528 0.673 -0.410 RESID 175 (A): ----- -0.142 ----- 1.473 -1.637 -0.005 RESID 176 (K): ----- 0.135 ----- -0.754 0.317 0.295 RESID 177 (D): ----- 0.099 ----- ----- 1.033 0.515 RESID 178 (L): ----- -0.087 ----- 0.017 0.599 -0.185 RESID 179 (G): ----- ----- ----- 1.168 ----- 1.001 RESID 180 (N): ----- -0.004 ----- 1.129 -0.574 ----- RESID 181 (V): ----- 0.190 ----- ----- 0.133 0.381 RESID 182 (A): ----- 0.013 ----- 1.563 -0.142 0.164 RESID 183 (D): ----- 0.249 ----- -0.265 1.256 -0.611 RESID 184 (A): ----- 0.079 ----- 0.868 0.844 -0.076 RESID 185 (Y): ----- -0.107 ----- -0.314 1.353 0.323 RESID 186 (V): ----- 0.083 ----- 1.668 0.235 0.347 RESID 187 (N): ----- 0.136 ----- 0.565 -0.283 0.225 RESID 188 (E): ----- -0.025 ----- 1.552 0.741 -0.207 RESID 189 (W): ----- 0.250 ----- ----- 2.244 -0.818 RESID 190 (S): ----- -0.120 ----- 0.641 -0.695 0.091 RESID 191 (T): ----- -0.225 ----- 0.785 -0.002 0.258 RESID 192 (S): ----- -0.162 ----- 1.204 -0.738 0.255 RESID 193 (I): ----- -0.181 ----- 1.887 -0.283 -0.241 RESID 194 (E): ----- -0.003 ----- 1.369 0.347 0.690 RESID 195 (N): ----- -0.161 ----- 0.623 -0.955 0.989 RESID 196 (V): ----- -0.454 ----- 2.960 0.164 -0.273 RESID 197 (L): ----- -0.836 ----- 2.272 0.549 0.906 RESID 198 (K): ----- -0.411 ----- 0.368 0.727 0.434 RESID 199 (R): ----- -0.819 ----- 1.155 -1.912 -0.569 RESID 200 (Y): ----- 0.062 ----- -1.026 1.217 -0.509 RESID 201 (R): ----- 0.159 ----- -0.795 0.528 0.459 RESID 202 (N): ----- 0.417 ----- -1.303 0.838 0.192 RESID 203 (I): ----- -0.524 ----- 2.339 0.086 0.232 RESID 204 (N): ----- 0.462 ----- -0.242 -0.191 0.186 RESID 205 (A): ----- 0.304 ----- -0.289 0.558 -0.139 RESID 206 (V): ----- 0.478 ----- -0.961 0.579 0.258 RESID 207 (V): ----- 0.093 ----- ----- 1.697 -0.048 RESID 208 (P): ----- 0.093 ----- -0.659 0.172 ----- RESID 209 (G): ----- ----- ----- 2.403 ----- -1.114 RESID 210 (H): ----- -0.947 ----- 0.207 -1.993 0.440 RESID 211 (G): ----- ----- ----- -1.316 ----- 0.797 RESID 212 (E): ----- -0.299 ----- 2.584 -1.515 0.238 RESID 213 (V): ----- -0.251 ----- 0.816 0.495 -0.040 RESID 214 (G): ----- ----- ----- 0.161 ----- -0.809 RESID 215 (D): ----- 0.173 ----- -0.483 -0.133 0.527 RESID 216 (K): ----- -0.199 ----- 1.694 0.922 -0.102 RESID 217 (G): ----- ----- ----- 0.763 ----- 1.077 RESID 218 (L): ----- 0.087 ----- 2.803 -0.099 0.756 RESID 219 (L): ----- -0.132 ----- 2.767 -0.126 0.210 RESID 220 (L): ----- 0.050 ----- 0.670 -0.581 -0.588 RESID 221 (H): ----- 0.156 ----- -0.423 0.609 1.144 RESID 222 (T): ----- 0.731 ----- 2.724 0.716 -0.039 RESID 223 (L): ----- -0.180 ----- 0.938 -0.123 -0.077 RESID 224 (D): ----- -0.253 ----- 2.119 -1.014 -0.096 RESID 225 (L): ----- -0.463 ----- 1.769 -0.685 -0.331 RESID 226 (L): ----- -0.448 ----- 0.950 1.353 -0.650 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 242 Average Difference: -0.040 +/- 0.457 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: 1.370 ppm Count: 201 Average Difference: -0.539 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 201 Average Difference: -0.447 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 209 Average Difference: -0.170 +/- 0.647 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.526 -0.148 RESID 3 (K): CA 56.704 56.704 55.877 0.827 RESID 3 (K): CB 33.587 33.587 32.849 0.738 RESID 4 (V): HA 4.166 4.166 3.894 0.272 RESID 4 (V): CA 62.414 62.414 64.061 -1.647 RESID 4 (V): CB 33.042 33.042 32.535 0.507 RESID 4 (V): H 8.207 8.207 8.457 -0.250 RESID 5 (E): HA 4.383 4.383 4.634 -0.251 RESID 5 (E): CA 56.474 56.474 55.512 0.962 RESID 5 (E): CB 30.900 30.900 31.311 -0.411 RESID 5 (E): H 8.496 8.496 8.658 -0.162 RESID 6 (K): HA 4.445 4.445 4.747 -0.302 RESID 6 (K): CA 56.320 56.320 55.155 1.165 RESID 6 (K): CB 33.430 33.430 33.540 -0.110 RESID 6 (K): H 8.362 8.362 8.568 -0.206 RESID 7 (T): HA 4.306 4.306 4.308 -0.002 RESID 7 (T): CA 63.537 63.537 63.656 -0.119 RESID 7 (T): CB 69.805 69.805 68.877 0.928 RESID 7 (T): H 8.335 8.335 8.297 0.038 RESID 8 (V): HA 5.140 5.140 4.424 0.716 RESID 8 (V): CA 61.566 61.566 62.825 -1.259 RESID 8 (V): CB 35.132 35.132 32.628 2.504 RESID 8 (V): H 8.098 8.098 7.707 0.391 RESID 9 (I): HA 4.495 4.495 4.347 0.148 RESID 9 (I): CA 60.651 60.651 60.803 -0.152 RESID 9 (I): CB 40.509 40.509 38.563 1.946 RESID 9 (I): H 9.300 9.300 8.477 0.823 RESID 10 (K): HA 5.588 5.588 5.275 0.313 RESID 10 (K): CA 54.756 54.756 54.845 -0.089 RESID 10 (K): CB 37.276 37.276 33.727 3.549 RESID 10 (K): H 8.561 8.561 8.374 0.187 RESID 11 (N): HA 4.809 4.809 4.541 0.268 RESID 11 (N): CA 51.953 51.953 53.080 -1.127 RESID 11 (N): CB 37.993 37.993 38.887 -0.894 RESID 11 (N): H 8.456 8.456 8.246 0.210 RESID 12 (E): HA 4.081 4.081 3.955 0.126 RESID 12 (E): CA 60.495 60.495 59.046 1.449 RESID 12 (E): CB 29.771 29.771 29.150 0.621 RESID 12 (E): H 8.941 8.941 8.834 0.107 RESID 13 (T): HA 4.334 4.334 4.151 0.183 RESID 13 (T): CA 61.759 61.759 63.096 -1.337 RESID 13 (T): CB 69.748 69.748 69.009 0.739 RESID 13 (T): H 7.430 7.430 7.804 -0.374 RESID 14 (G): CA 46.433 46.433 45.460 0.973 RESID 14 (G): H 7.677 7.677 8.162 -0.485 RESID 15 (T): HA 4.211 4.211 4.289 -0.078 RESID 15 (T): CA 63.409 63.409 66.620 -3.211 RESID 15 (T): CB 70.287 70.287 69.661 0.626 RESID 15 (T): H 8.167 8.167 7.909 0.258 RESID 16 (I): HA 5.053 5.053 4.707 0.346 RESID 16 (I): CA 61.456 61.456 60.525 0.931 RESID 16 (I): CB 41.838 41.838 38.821 3.017 RESID 16 (I): H 7.895 7.895 8.313 -0.418 RESID 17 (S): HA 5.598 5.598 5.505 0.093 RESID 17 (S): CA 56.590 56.590 56.398 0.192 RESID 17 (S): CB 66.972 66.972 65.655 1.317 RESID 17 (S): H 9.156 9.156 8.425 0.732 RESID 18 (I): HA 5.890 5.890 4.943 0.947 RESID 18 (I): CA 59.634 59.634 60.064 -0.430 RESID 18 (I): CB 41.010 41.010 40.288 0.722 RESID 18 (I): H 9.435 9.435 8.610 0.825 RESID 19 (S): HA 5.660 5.660 4.704 0.956 RESID 19 (S): CA 56.536 56.536 56.740 -0.204 RESID 19 (S): CB 65.969 65.969 64.524 1.445 RESID 19 (S): H 9.409 9.409 8.269 1.140 RESID 20 (Q): HA 2.935 2.935 3.123 -0.188 RESID 20 (Q): CA 58.551 58.551 55.602 2.949 RESID 20 (Q): CB 29.128 29.128 26.987 2.141 RESID 20 (Q): H 8.327 8.327 8.510 -0.183 RESID 21 (L): HA 4.499 4.499 3.922 0.577 RESID 21 (L): CA 56.534 56.534 56.739 -0.205 RESID 21 (L): CB 42.997 42.997 42.202 0.796 RESID 21 (L): H 8.612 8.612 8.365 0.247 RESID 22 (N): HA 4.477 4.477 4.596 -0.119 RESID 22 (N): CA 52.628 52.628 52.819 -0.191 RESID 22 (N): CB 39.604 39.604 39.491 0.113 RESID 22 (N): H 8.268 8.268 7.347 0.921 RESID 23 (K): HA 3.970 3.970 4.401 -0.431 RESID 23 (K): CA 60.344 60.344 56.628 3.716 RESID 23 (K): CB 32.608 32.608 33.460 -0.852 RESID 24 (N): HA 5.211 5.211 4.991 0.220 RESID 24 (N): CA 54.380 54.380 53.142 1.238 RESID 24 (N): CB 40.912 40.912 40.775 0.137 RESID 24 (N): H 8.328 8.328 7.932 0.396 RESID 25 (V): HA 4.871 4.871 5.210 -0.339 RESID 25 (V): CA 62.870 62.870 61.530 1.340 RESID 25 (V): CB 34.073 34.073 34.923 -0.850 RESID 25 (V): H 7.644 7.644 7.573 0.071 RESID 26 (W): HA 5.368 5.368 5.496 -0.128 RESID 26 (W): CA 55.723 55.723 55.533 0.190 RESID 26 (W): CB 31.218 31.218 33.427 -2.209 RESID 26 (W): H 9.500 9.500 9.453 0.047 RESID 27 (V): HA 4.840 4.840 4.623 0.217 RESID 27 (V): CA 61.989 61.989 61.759 0.230 RESID 27 (V): CB 34.414 34.414 32.719 1.695 RESID 27 (V): H 9.973 9.973 8.655 1.318 RESID 28 (H): HA 5.788 5.788 4.868 0.920 RESID 28 (H): CA 53.915 53.915 54.998 -1.083 RESID 28 (H): CB 33.116 33.116 29.343 3.773 RESID 28 (H): H 8.488 8.488 8.676 -0.188 RESID 29 (T): HA 6.038 6.038 4.686 1.352 RESID 29 (T): CA 61.685 61.685 61.629 0.056 RESID 29 (T): CB 73.018 73.018 69.701 3.317 RESID 29 (T): H 9.423 9.423 8.729 0.694 RESID 30 (E): HA 6.036 6.036 4.661 1.375 RESID 30 (E): CA 54.886 54.886 55.839 -0.953 RESID 30 (E): CB 34.190 34.190 31.497 2.693 RESID 30 (E): H 9.119 9.119 8.514 0.605 RESID 31 (L): HA 4.692 4.692 4.647 0.045 RESID 31 (L): CB 43.142 43.142 42.342 0.800 RESID 31 (L): H 8.889 8.889 8.329 0.560 RESID 32 (G): CA 43.240 43.240 44.467 -1.227 RESID 32 (G): H 8.195 8.195 8.576 -0.381 RESID 33 (S): HA 4.806 4.806 4.566 0.240 RESID 33 (S): CA 57.066 57.066 57.238 -0.172 RESID 33 (S): CB 64.237 64.237 64.703 -0.466 RESID 33 (S): H 7.508 7.508 7.472 0.036 RESID 34 (F): HA 4.717 4.717 4.497 0.220 RESID 34 (F): CB 41.266 41.266 38.268 2.998 RESID 34 (F): H 8.610 8.610 8.211 0.399 RESID 35 (N): HA 4.315 4.315 4.462 -0.147 RESID 35 (N): CA 54.093 54.093 53.418 0.675 RESID 35 (N): CB 37.913 37.913 38.233 -0.320 RESID 36 (G): CA 45.698 45.698 45.392 0.306 RESID 36 (G): H 8.419 8.419 8.533 -0.114 RESID 37 (E): HA 4.569 4.569 4.607 -0.038 RESID 37 (E): CA 54.899 54.899 54.874 0.025 RESID 37 (E): CB 32.441 32.441 31.797 0.644 RESID 37 (E): H 7.712 7.712 8.206 -0.494 RESID 38 (A): HA 4.840 4.840 4.612 0.228 RESID 38 (A): CA 51.615 51.615 51.111 0.504 RESID 38 (A): CB 19.302 19.302 20.333 -1.031 RESID 38 (A): H 8.450 8.450 8.553 -0.103 RESID 39 (V): HA 4.773 4.773 4.508 0.265 RESID 39 (V): CA 59.242 59.242 58.855 0.388 RESID 39 (V): CB 35.111 35.111 32.494 2.617 RESID 39 (V): H 8.557 8.557 8.190 0.367 RESID 40 (P): HA 5.589 5.589 4.944 0.645 RESID 40 (P): CA 62.680 62.680 62.835 -0.155 RESID 40 (P): CB 32.615 32.615 31.438 1.177 RESID 41 (S): HA 4.712 4.712 4.790 -0.078 RESID 41 (S): CB 64.367 64.367 63.834 0.533 RESID 41 (S): H 8.732 8.732 9.100 -0.368 RESID 42 (N): HA 6.349 6.349 4.585 1.764 RESID 42 (N): CA 51.326 51.326 52.213 -0.887 RESID 42 (N): CB 42.706 42.706 39.277 3.429 RESID 42 (N): H 8.725 8.725 8.030 0.695 RESID 43 (G): CA 44.288 44.288 44.862 -0.575 RESID 43 (G): H 8.642 8.642 7.818 0.824 RESID 44 (L): HA 5.740 5.740 5.041 0.699 RESID 44 (L): CA 53.296 53.296 55.386 -2.090 RESID 44 (L): CB 49.798 49.798 46.353 3.445 RESID 44 (L): H 9.024 9.024 7.979 1.045 RESID 45 (V): HA 4.545 4.545 4.965 -0.420 RESID 45 (V): CA 62.444 62.444 60.794 1.650 RESID 45 (V): CB 34.499 34.499 32.614 1.885 RESID 45 (V): H 10.013 10.013 9.094 0.919 RESID 46 (L): HA 5.130 5.130 4.698 0.432 RESID 46 (L): CA 53.133 53.133 53.679 -0.546 RESID 46 (L): CB 42.455 42.455 42.570 -0.115 RESID 46 (L): H 9.523 9.523 8.808 0.715 RESID 47 (N): HA 4.682 4.682 4.866 -0.184 RESID 47 (N): CB 38.256 38.256 38.566 -0.310 RESID 47 (N): H 8.831 8.831 8.426 0.405 RESID 48 (T): HA 5.189 5.189 4.740 0.449 RESID 48 (T): CA 60.329 60.329 60.830 -0.501 RESID 48 (T): CB 72.150 72.150 71.260 0.890 RESID 48 (T): H 7.352 7.352 7.809 -0.457 RESID 49 (S): HA 4.292 4.292 4.599 -0.307 RESID 49 (S): CA 60.533 60.533 59.376 1.157 RESID 49 (S): CB 63.182 63.182 63.521 -0.339 RESID 50 (K): HA 4.700 4.700 4.641 0.059 RESID 50 (K): CB 33.619 33.619 34.567 -0.948 RESID 50 (K): H 8.127 8.127 7.833 0.294 RESID 51 (G): CA 44.806 44.806 45.024 -0.218 RESID 51 (G): H 7.289 7.289 7.901 -0.612 RESID 52 (L): HA 5.190 5.190 4.367 0.823 RESID 52 (L): CA 53.896 53.896 55.735 -1.839 RESID 52 (L): CB 44.343 44.343 42.970 1.373 RESID 52 (L): H 8.998 8.998 8.166 0.832 RESID 53 (V): HA 4.860 4.860 4.993 -0.133 RESID 53 (V): CA 60.094 60.094 59.944 0.150 RESID 53 (V): CB 34.861 34.861 35.088 -0.227 RESID 53 (V): H 8.591 8.591 7.642 0.949 RESID 54 (L): HA 5.647 5.647 5.081 0.566 RESID 54 (L): CA 52.868 52.868 53.609 -0.741 RESID 54 (L): CB 44.037 44.037 44.877 -0.840 RESID 54 (L): H 8.559 8.559 7.823 0.736 RESID 55 (V): HA 4.390 4.390 4.031 0.359 RESID 55 (V): CA 64.281 64.281 63.586 0.695 RESID 55 (V): CB 31.585 31.585 30.558 1.027 RESID 55 (V): H 9.341 9.341 8.787 0.554 RESID 56 (D): HA 4.675 4.675 4.267 0.408 RESID 56 (D): CB 41.731 41.731 40.346 1.385 RESID 56 (D): H 9.284 9.284 8.458 0.826 RESID 57 (S): HA 4.371 4.371 4.431 -0.060 RESID 57 (S): CA 55.374 55.374 58.742 -3.368 RESID 57 (S): CB 66.187 66.187 64.200 1.987 RESID 57 (S): H 8.251 8.251 8.364 -0.113 RESID 58 (S): HA 4.428 4.428 4.563 -0.135 RESID 58 (S): CA 57.504 57.504 56.266 1.238 RESID 58 (S): CB 64.244 64.244 64.656 -0.412 RESID 58 (S): H 7.545 7.545 7.781 -0.236 RESID 59 (W): HA 4.227 4.227 4.693 -0.466 RESID 59 (W): CA 58.791 58.791 59.770 -0.979 RESID 59 (W): CB 31.680 31.680 30.058 1.622 RESID 59 (W): H 7.561 7.561 8.803 -1.242 RESID 60 (D): HA 4.608 4.608 5.050 -0.442 RESID 60 (D): CA 52.786 52.786 52.803 -0.017 RESID 60 (D): CB 42.867 42.867 44.184 -1.317 RESID 60 (D): H 7.319 7.319 7.936 -0.617 RESID 61 (D): HA 4.582 4.582 4.279 0.303 RESID 61 (D): CA 59.300 59.300 58.100 1.200 RESID 61 (D): CB 42.475 42.475 40.728 1.747 RESID 61 (D): H 8.803 8.803 9.010 -0.207 RESID 62 (K): HA 4.081 4.081 4.159 -0.078 RESID 62 (K): CA 60.465 60.465 58.928 1.538 RESID 62 (K): CB 32.361 32.361 32.160 0.201 RESID 62 (K): H 8.179 8.179 8.451 -0.272 RESID 63 (L): HA 4.210 4.210 4.298 -0.088 RESID 63 (L): CA 58.014 58.014 56.884 1.130 RESID 63 (L): CB 44.077 44.077 42.437 1.640 RESID 63 (L): H 9.535 9.535 8.047 1.488 RESID 64 (T): HA 4.248 4.248 3.974 0.274 RESID 64 (T): CA 67.957 67.957 66.768 1.189 RESID 64 (T): CB 68.699 68.699 68.629 0.070 RESID 64 (T): H 7.692 7.692 8.450 -0.758 RESID 65 (K): HA 3.676 3.676 3.919 -0.243 RESID 65 (K): CA 61.286 61.286 59.916 1.370 RESID 65 (K): CB 32.666 32.666 32.373 0.293 RESID 65 (K): H 8.615 8.615 8.125 0.490 RESID 66 (E): HA 4.041 4.041 4.130 -0.089 RESID 66 (E): CB 29.628 29.628 29.340 0.288 RESID 66 (E): H 7.586 7.586 7.932 -0.346 RESID 67 (L): HA 4.026 4.026 4.320 -0.294 RESID 67 (L): CA 58.784 58.784 56.557 2.227 RESID 67 (L): CB 41.948 41.948 42.959 -1.011 RESID 67 (L): H 8.454 8.454 7.503 0.951 RESID 68 (I): HA 3.426 3.426 4.192 -0.766 RESID 68 (I): CA 65.687 65.687 63.590 2.097 RESID 68 (I): CB 37.808 37.808 38.473 -0.665 RESID 68 (I): H 8.314 8.314 7.897 0.417 RESID 69 (E): HA 4.041 4.041 4.227 -0.186 RESID 69 (E): CA 60.105 60.105 58.333 1.772 RESID 69 (E): CB 29.366 29.366 29.194 0.172 RESID 69 (E): H 8.324 8.324 8.346 -0.022 RESID 70 (M): HA 4.040 4.040 4.714 -0.674 RESID 70 (M): CA 60.006 60.006 57.658 2.348 RESID 70 (M): CB 34.116 34.116 34.583 -0.467 RESID 70 (M): H 8.369 8.369 7.562 0.807 RESID 71 (V): HA 3.993 3.993 4.210 -0.217 RESID 71 (V): CA 65.626 65.626 65.707 -0.081 RESID 71 (V): CB 31.191 31.191 31.340 -0.149 RESID 71 (V): H 8.440 8.440 7.502 0.938 RESID 72 (E): HA 4.503 4.503 4.435 0.068 RESID 72 (E): CA 60.433 60.433 58.506 1.927 RESID 72 (E): CB 29.017 29.017 28.922 0.095 RESID 72 (E): H 8.811 8.811 7.969 0.842 RESID 74 (K): HA 3.922 3.922 4.104 -0.182 RESID 74 (K): CA 58.588 58.588 58.468 0.120 RESID 74 (K): CB 31.709 31.709 32.516 -0.807 RESID 74 (K): H 7.687 7.687 7.812 -0.125 RESID 75 (F): HA 4.440 4.440 4.375 0.065 RESID 75 (F): CA 58.772 58.772 58.923 -0.151 RESID 75 (F): CB 39.379 39.379 39.625 -0.246 RESID 75 (F): H 8.127 8.127 8.099 0.028 RESID 76 (Q): HA 3.957 3.957 3.881 0.076 RESID 76 (Q): CA 56.795 56.795 57.407 -0.612 RESID 76 (Q): CB 26.072 26.072 26.057 0.015 RESID 76 (Q): H 7.769 7.769 8.445 -0.676 RESID 77 (K): HA 4.574 4.574 4.622 -0.048 RESID 77 (K): CA 54.931 54.931 54.365 0.566 RESID 77 (K): CB 37.867 37.867 34.946 2.921 RESID 77 (K): H 7.503 7.503 7.540 -0.037 RESID 78 (R): HA 4.524 4.524 4.606 -0.082 RESID 78 (R): CA 54.593 54.593 55.613 -1.020 RESID 78 (R): CB 31.957 31.957 31.036 0.921 RESID 78 (R): H 8.090 8.090 8.495 -0.405 RESID 79 (V): HA 4.552 4.552 3.958 0.594 RESID 79 (V): CA 62.491 62.491 63.184 -0.693 RESID 79 (V): CB 31.697 31.697 31.403 0.294 RESID 79 (V): H 10.154 10.154 8.687 1.467 RESID 80 (T): HA 4.604 4.604 4.566 0.038 RESID 80 (T): CA 62.781 62.781 61.010 1.771 RESID 80 (T): CB 69.455 69.455 69.921 -0.466 RESID 80 (T): H 9.008 9.008 8.043 0.965 RESID 81 (D): HA 5.777 5.777 5.355 0.422 RESID 81 (D): CA 53.369 53.369 53.568 -0.199 RESID 81 (D): CB 47.963 47.963 43.795 4.168 RESID 81 (D): H 7.196 7.196 7.504 -0.308 RESID 82 (V): HA 5.518 5.518 4.400 1.118 RESID 82 (V): CA 59.651 59.651 60.934 -1.282 RESID 82 (V): CB 36.546 36.546 36.085 0.461 RESID 82 (V): H 9.421 9.421 8.814 0.607 RESID 83 (I): HA 4.460 4.460 4.466 -0.006 RESID 83 (I): CA 61.120 61.120 61.098 0.022 RESID 83 (I): CB 40.865 40.865 38.833 2.032 RESID 83 (I): H 8.866 8.866 8.428 0.438 RESID 84 (I): HA 5.032 5.032 4.687 0.345 RESID 84 (I): CA 58.584 58.584 59.023 -0.439 RESID 84 (I): CB 37.842 37.842 37.313 0.529 RESID 84 (I): H 8.715 8.715 8.729 -0.014 RESID 85 (T): HA 4.403 4.403 4.129 0.274 RESID 85 (T): CA 64.356 64.356 63.611 0.745 RESID 85 (T): CB 69.979 69.979 69.665 0.314 RESID 85 (T): H 11.063 11.063 8.431 2.632 RESID 86 (H): HA 4.702 4.702 4.908 -0.206 RESID 86 (H): CB 28.009 28.009 31.610 -3.601 RESID 87 (A): HA 4.349 4.349 4.320 0.029 RESID 87 (A): CA 51.960 51.960 51.750 0.210 RESID 87 (A): CB 17.679 17.679 18.058 -0.379 RESID 87 (A): H 8.799 8.799 8.472 0.327 RESID 88 (H): HA 5.411 5.411 4.629 0.782 RESID 88 (H): CA 52.906 52.906 55.588 -2.682 RESID 88 (H): CB 36.401 36.401 34.078 2.323 RESID 88 (H): H 6.125 6.125 7.766 -1.641 RESID 89 (A): HA 3.785 3.785 4.089 -0.304 RESID 89 (A): CA 56.391 56.391 55.068 1.323 RESID 89 (A): CB 20.186 20.186 19.300 0.886 RESID 90 (D): HA 2.755 2.755 3.787 -1.032 RESID 90 (D): CA 56.120 56.120 54.019 2.101 RESID 90 (D): CB 34.965 34.965 40.059 -5.094 RESID 90 (D): H 8.595 8.595 8.616 -0.021 RESID 91 (R): HA 3.955 3.955 4.499 -0.544 RESID 91 (R): CA 54.973 54.973 55.385 -0.412 RESID 91 (R): CB 33.670 33.670 32.038 1.632 RESID 91 (R): H 6.699 6.699 7.914 -1.215 RESID 92 (I): HA 3.946 3.946 4.554 -0.608 RESID 92 (I): CA 61.175 61.175 59.834 1.341 RESID 92 (I): CB 42.947 42.947 36.229 6.718 RESID 92 (I): H 7.609 7.609 7.556 0.053 RESID 93 (G): CA 47.620 47.620 47.650 -0.030 RESID 93 (G): H 8.290 8.290 7.682 0.608 RESID 94 (G): CA 44.662 44.662 43.906 0.756 RESID 94 (G): H 7.264 7.264 7.651 -0.387 RESID 95 (I): HA 3.922 3.922 3.709 0.213 RESID 95 (I): CA 64.048 64.048 63.989 0.058 RESID 95 (I): CB 38.544 38.544 38.410 0.134 RESID 95 (I): H 8.144 8.144 8.038 0.106 RESID 96 (K): HA 3.937 3.937 4.024 -0.087 RESID 96 (K): CA 61.586 61.586 59.353 2.232 RESID 96 (K): CB 31.783 31.783 32.057 -0.274 RESID 96 (K): H 9.235 9.235 8.479 0.756 RESID 97 (T): HA 3.836 3.836 4.198 -0.362 RESID 97 (T): CA 67.649 67.649 65.363 2.286 RESID 97 (T): CB 68.340 68.340 69.249 -0.909 RESID 97 (T): H 7.922 7.922 8.160 -0.238 RESID 98 (L): HA 3.797 3.797 4.233 -0.436 RESID 98 (L): CA 58.337 58.337 57.025 1.312 RESID 98 (L): CB 39.572 39.572 41.521 -1.949 RESID 98 (L): H 7.707 7.707 7.576 0.131 RESID 99 (K): HA 4.090 4.090 4.353 -0.263 RESID 99 (K): H 8.288 8.288 8.359 -0.071 RESID 100 (E): HA 4.091 4.091 4.397 -0.306 RESID 100 (E): CA 59.684 59.684 57.462 2.222 RESID 100 (E): CB 29.818 29.818 30.936 -1.118 RESID 100 (E): H 8.482 8.482 7.762 0.720 RESID 101 (R): HA 4.413 4.413 4.317 0.096 RESID 101 (R): CA 55.872 55.872 57.398 -1.526 RESID 101 (R): CB 31.812 31.812 31.269 0.543 RESID 101 (R): H 7.492 7.492 7.732 -0.240 RESID 102 (G): CA 46.580 46.580 44.572 2.008 RESID 102 (G): H 7.870 7.870 7.777 0.093 RESID 103 (I): HA 3.591 3.591 4.203 -0.612 RESID 103 (I): CA 61.687 61.687 60.273 1.414 RESID 103 (I): CB 38.605 38.605 39.159 -0.554 RESID 103 (I): H 8.077 8.077 8.184 -0.107 RESID 104 (K): HA 3.982 3.982 4.306 -0.324 RESID 104 (K): CA 57.339 57.339 55.558 1.781 RESID 104 (K): CB 33.325 33.325 32.520 0.805 RESID 104 (K): H 7.430 7.430 8.528 -1.098 RESID 105 (A): HA 4.940 4.940 4.980 -0.040 RESID 105 (A): CA 49.531 49.531 50.686 -1.155 RESID 105 (A): CB 18.313 18.313 19.239 -0.926 RESID 105 (A): H 8.607 8.607 8.706 -0.099 RESID 106 (H): HA 5.099 5.099 4.574 0.525 RESID 106 (H): CA 56.337 56.337 56.614 -0.277 RESID 106 (H): CB 29.845 29.845 30.836 -0.991 RESID 106 (H): H 9.275 9.275 8.754 0.521 RESID 107 (S): HA 4.984 4.984 4.632 0.352 RESID 107 (S): CA 58.758 58.758 57.037 1.721 RESID 107 (S): CB 67.454 67.454 65.160 2.294 RESID 107 (S): H 8.499 8.499 8.178 0.321 RESID 108 (T): HA 4.884 4.884 4.647 0.237 RESID 108 (T): CA 62.078 62.078 60.910 1.169 RESID 108 (T): CB 70.692 70.692 69.645 1.047 RESID 108 (T): H 10.133 10.133 8.038 2.095 RESID 109 (A): HA 4.142 4.142 4.090 0.052 RESID 109 (A): CA 56.112 56.112 55.009 1.103 RESID 109 (A): CB 18.161 18.161 18.481 -0.320 RESID 109 (A): H 9.023 9.023 8.742 0.281 RESID 110 (L): HA 4.214 4.214 4.402 -0.188 RESID 110 (L): CA 58.030 58.030 57.593 0.437 RESID 110 (L): CB 41.126 41.126 42.011 -0.885 RESID 110 (L): H 8.186 8.186 8.106 0.080 RESID 111 (T): HA 4.072 4.072 4.014 0.058 RESID 111 (T): CA 66.640 66.640 66.024 0.616 RESID 111 (T): CB 67.838 67.838 68.246 -0.409 RESID 111 (T): H 8.100 8.100 8.143 -0.043 RESID 112 (A): HA 3.830 3.830 4.508 -0.677 RESID 112 (A): CA 56.145 56.145 52.011 4.134 RESID 112 (A): CB 17.510 17.510 18.840 -1.330 RESID 112 (A): H 7.431 7.431 7.332 0.099 RESID 113 (E): HA 4.080 4.080 4.415 -0.335 RESID 113 (E): CA 59.571 59.571 57.768 1.803 RESID 113 (E): CB 29.823 29.823 31.269 -1.446 RESID 113 (E): H 7.959 7.959 8.224 -0.265 RESID 114 (L): HA 4.059 4.059 4.626 -0.567 RESID 114 (L): CA 58.025 58.025 55.538 2.487 RESID 114 (L): CB 41.384 41.384 41.032 0.352 RESID 114 (L): H 8.502 8.502 7.752 0.750 RESID 115 (A): HA 4.081 4.081 4.074 0.007 RESID 115 (A): CA 56.410 56.410 55.404 1.006 RESID 115 (A): CB 18.856 18.856 18.668 0.188 RESID 115 (A): H 8.825 8.825 8.060 0.765 RESID 116 (K): HA 4.341 4.341 4.306 0.035 RESID 116 (K): CA 59.528 59.528 58.789 0.739 RESID 116 (K): CB 32.562 32.562 31.958 0.604 RESID 116 (K): H 7.623 7.623 8.269 -0.646 RESID 117 (K): HA 4.093 4.093 4.079 0.014 RESID 117 (K): CA 59.476 59.476 58.566 0.911 RESID 117 (K): CB 32.736 32.736 31.956 0.780 RESID 117 (K): H 8.064 8.064 8.059 0.005 RESID 118 (N): HA 4.885 4.885 4.694 0.191 RESID 118 (N): CA 53.574 53.574 53.502 0.072 RESID 118 (N): CB 39.801 39.801 39.657 0.144 RESID 118 (N): H 7.952 7.952 7.707 0.245 RESID 119 (G): CA 46.203 46.203 44.842 1.361 RESID 119 (G): H 7.761 7.761 7.476 0.285 RESID 120 (Y): HA 4.813 4.813 4.745 0.068 RESID 120 (Y): CA 57.818 57.818 57.158 0.660 RESID 120 (Y): CB 40.701 40.701 39.469 1.232 RESID 120 (Y): H 8.246 8.246 8.050 0.196 RESID 121 (E): HA 4.141 4.141 4.250 -0.109 RESID 121 (E): CA 57.223 57.223 55.369 1.854 RESID 121 (E): CB 30.552 30.552 30.493 0.059 RESID 121 (E): H 7.984 7.984 8.892 -0.908 RESID 122 (E): HA 4.383 4.383 4.585 -0.202 RESID 122 (E): CA 55.488 55.488 54.160 1.329 RESID 122 (E): CB 31.831 31.831 29.154 2.676 RESID 122 (E): H 8.252 8.252 8.687 -0.435 RESID 123 (P): HA 4.736 4.736 4.363 0.373 RESID 123 (P): CB 31.276 31.276 32.929 -1.653 RESID 124 (L): HA 3.992 3.992 4.016 -0.024 RESID 124 (L): CA 58.045 58.045 56.447 1.597 RESID 124 (L): CB 44.224 44.224 41.916 2.308 RESID 124 (L): H 8.782 8.782 8.636 0.146 RESID 125 (G): CA 47.343 47.343 45.482 1.861 RESID 125 (G): H 7.380 7.380 8.390 -1.010 RESID 126 (D): HA 4.453 4.453 4.828 -0.375 RESID 126 (D): CA 54.623 54.623 53.399 1.224 RESID 126 (D): CB 40.482 40.482 40.434 0.048 RESID 126 (D): H 9.730 9.730 8.269 1.461 RESID 127 (L): HA 4.394 4.394 4.687 -0.293 RESID 127 (L): CA 54.980 54.980 53.336 1.644 RESID 127 (L): CB 41.331 41.331 44.804 -3.473 RESID 127 (L): H 8.495 8.495 7.600 0.895 RESID 128 (Q): HA 4.523 4.523 4.489 0.034 RESID 128 (Q): CA 54.631 54.631 55.688 -1.057 RESID 128 (Q): CB 29.933 29.933 29.805 0.128 RESID 128 (Q): H 7.918 7.918 8.494 -0.576 RESID 129 (T): HA 4.411 4.411 4.093 0.318 RESID 129 (T): CA 68.993 68.993 66.227 2.766 RESID 129 (T): CB 67.810 67.810 68.720 -0.910 RESID 129 (T): H 8.406 8.406 8.168 0.238 RESID 130 (V): HA 5.127 5.127 4.626 0.501 RESID 130 (V): CA 62.323 62.323 61.251 1.072 RESID 130 (V): CB 34.776 34.776 31.730 3.046 RESID 130 (V): H 7.544 7.544 7.865 -0.321 RESID 131 (T): HA 4.699 4.699 4.681 0.018 RESID 131 (T): CB 71.610 71.610 70.436 1.174 RESID 131 (T): H 8.658 8.658 8.304 0.354 RESID 132 (N): HA 5.386 5.386 4.918 0.468 RESID 132 (N): CA 53.824 53.824 52.609 1.215 RESID 132 (N): CB 41.101 41.101 39.907 1.194 RESID 132 (N): H 8.973 8.973 8.609 0.364 RESID 133 (L): HA 4.505 4.505 4.193 0.312 RESID 133 (L): CA 53.926 53.926 54.952 -1.026 RESID 133 (L): CB 45.807 45.807 42.360 3.447 RESID 133 (L): H 9.203 9.203 8.381 0.822 RESID 134 (K): HA 4.791 4.791 4.400 0.391 RESID 134 (K): CA 55.768 55.768 55.459 0.309 RESID 134 (K): CB 35.159 35.159 33.378 1.781 RESID 134 (K): H 8.014 8.014 7.395 0.619 RESID 135 (F): HA 4.815 4.815 4.852 -0.037 RESID 135 (F): CA 55.734 55.734 55.822 -0.088 RESID 135 (F): CB 41.083 41.083 41.387 -0.304 RESID 135 (F): H 8.700 8.700 8.930 -0.230 RESID 136 (G): CA 47.889 47.889 45.788 2.101 RESID 136 (G): H 8.844 8.844 8.820 0.024 RESID 137 (N): HA 4.710 4.710 4.315 0.395 RESID 137 (N): CB 38.567 38.567 38.255 0.312 RESID 138 (M): HA 5.112 5.112 4.830 0.282 RESID 138 (M): CA 55.276 55.276 54.850 0.426 RESID 138 (M): CB 34.375 34.375 36.271 -1.896 RESID 138 (M): H 8.281 8.281 7.550 0.731 RESID 139 (K): HA 4.757 4.757 4.540 0.217 RESID 139 (K): CB 35.153 35.153 34.864 0.289 RESID 139 (K): H 7.912 7.912 8.597 -0.685 RESID 140 (V): HA 4.673 4.673 4.452 0.221 RESID 140 (V): CB 36.675 36.675 34.494 2.181 RESID 140 (V): H 8.641 8.641 8.413 0.228 RESID 141 (E): HA 5.797 5.797 5.209 0.588 RESID 141 (E): CA 54.443 54.443 54.179 0.264 RESID 141 (E): CB 34.480 34.480 33.508 0.972 RESID 141 (E): H 9.505 9.505 9.186 0.319 RESID 142 (T): HA 5.456 5.456 4.653 0.803 RESID 142 (T): CA 60.767 60.767 61.291 -0.524 RESID 142 (T): CB 69.189 69.189 70.353 -1.164 RESID 142 (T): H 9.574 9.574 8.292 1.282 RESID 143 (F): HA 6.015 6.015 4.886 1.129 RESID 143 (F): CA 54.928 54.928 58.008 -3.080 RESID 143 (F): CB 43.210 43.210 42.419 0.791 RESID 143 (F): H 8.716 8.716 7.774 0.942 RESID 144 (Y): HA 5.259 5.259 4.708 0.551 RESID 144 (Y): CA 53.578 53.578 53.513 0.065 RESID 144 (Y): CB 38.782 38.782 39.123 -0.341 RESID 144 (Y): H 8.822 8.822 8.068 0.754 RESID 145 (P): HA 3.721 3.721 3.839 -0.118 RESID 145 (P): CA 62.689 62.689 62.718 -0.029 RESID 145 (P): CB 32.733 32.733 32.019 0.715 RESID 146 (G): CA 43.650 43.650 43.745 -0.095 RESID 147 (K): HA 4.046 4.046 4.419 -0.373 RESID 147 (K): CA 56.338 56.338 55.955 0.383 RESID 147 (K): CB 34.464 34.464 33.704 0.760 RESID 147 (K): H 7.888 7.888 8.076 -0.188 RESID 148 (G): CA 47.784 47.784 46.644 1.140 RESID 148 (G): H 7.902 7.902 8.212 -0.310 RESID 149 (H): HA 3.054 3.054 3.541 -0.487 RESID 149 (H): CA 59.464 59.464 57.888 1.576 RESID 149 (H): CB 27.613 27.613 30.336 -2.723 RESID 149 (H): H 6.713 6.713 7.646 -0.933 RESID 150 (T): HA 4.663 4.663 4.735 -0.072 RESID 150 (T): CB 73.401 73.401 71.906 1.495 RESID 150 (T): H 7.394 7.394 7.168 0.226 RESID 151 (E): HA 3.529 3.529 4.363 -0.834 RESID 151 (E): CA 58.556 58.556 57.511 1.045 RESID 151 (E): CB 30.848 30.848 29.961 0.887 RESID 151 (E): H 9.758 9.758 8.925 0.833 RESID 152 (D): HA 4.467 4.467 4.884 -0.417 RESID 152 (D): CA 53.927 53.927 53.328 0.599 RESID 152 (D): CB 42.095 42.095 42.084 0.011 RESID 152 (D): H 9.582 9.582 7.603 1.979 RESID 153 (N): HA 4.685 4.685 4.697 -0.012 RESID 153 (N): CB 39.479 39.479 38.637 0.842 RESID 153 (N): H 6.489 6.489 7.731 -1.242 RESID 154 (I): HA 5.409 5.409 4.909 0.500 RESID 154 (I): CA 60.070 60.070 59.011 1.060 RESID 154 (I): CB 42.288 42.288 42.659 -0.371 RESID 154 (I): H 8.274 8.274 7.569 0.705 RESID 155 (V): HA 5.109 5.109 4.724 0.385 RESID 155 (V): CA 59.161 59.161 59.947 -0.786 RESID 155 (V): CB 33.993 33.993 33.812 0.181 RESID 155 (V): H 9.170 9.170 8.489 0.681 RESID 156 (V): HA 5.128 5.128 4.130 0.998 RESID 156 (V): CA 61.281 61.281 63.074 -1.793 RESID 156 (V): CB 35.034 35.034 32.108 2.926 RESID 156 (V): H 7.945 7.945 8.281 -0.336 RESID 157 (W): HA 5.538 5.538 5.394 0.144 RESID 157 (W): CA 54.631 54.631 55.310 -0.679 RESID 157 (W): CB 34.499 34.499 33.664 0.835 RESID 157 (W): H 10.210 10.210 9.313 0.897 RESID 158 (L): HA 5.175 5.175 4.630 0.545 RESID 158 (L): CA 50.707 50.707 51.375 -0.668 RESID 158 (L): CB 41.517 41.517 43.190 -1.673 RESID 158 (L): H 7.972 7.972 8.437 -0.465 RESID 159 (P): HA 3.677 3.677 4.206 -0.529 RESID 159 (P): CA 64.344 64.344 63.821 0.524 RESID 159 (P): CB 32.898 32.898 31.932 0.966 RESID 160 (Q): HA 3.935 3.935 3.930 0.005 RESID 160 (Q): CA 57.495 57.495 57.473 0.022 RESID 160 (Q): CB 28.617 28.617 28.927 -0.310 RESID 160 (Q): H 8.800 8.800 8.171 0.629 RESID 161 (Y): HA 4.698 4.698 4.572 0.126 RESID 161 (Y): CB 42.442 42.442 39.071 3.371 RESID 161 (Y): H 6.788 6.788 7.268 -0.480 RESID 162 (N): HA 3.369 3.369 3.791 -0.422 RESID 162 (N): CA 55.070 55.070 54.442 0.628 RESID 162 (N): CB 36.210 36.210 37.187 -0.977 RESID 162 (N): H 7.515 7.515 8.031 -0.516 RESID 163 (I): HA 4.525 4.525 4.650 -0.125 RESID 163 (I): CA 60.702 60.702 61.311 -0.609 RESID 163 (I): CB 41.734 41.734 39.752 1.982 RESID 163 (I): H 6.222 6.222 7.179 -0.957 RESID 164 (L): HA 5.318 5.318 5.468 -0.150 RESID 164 (L): CA 52.946 52.946 53.350 -0.404 RESID 164 (L): CB 46.438 46.438 47.148 -0.710 RESID 164 (L): H 8.891 8.891 9.196 -0.305 RESID 165 (V): HA 4.307 4.307 4.639 -0.332 RESID 165 (V): CA 62.304 62.304 61.449 0.855 RESID 165 (V): CB 30.070 30.070 31.252 -1.182 RESID 165 (V): H 10.410 10.410 8.696 1.714 RESID 166 (G): CA 46.043 46.043 46.286 -0.243 RESID 166 (G): H 8.498 8.498 8.481 0.017 RESID 167 (G): CA 45.572 45.572 44.793 0.779 RESID 167 (G): H 7.850 7.850 8.034 -0.184 RESID 168 (C): HA 4.390 4.390 4.075 0.315 RESID 168 (C): CA 62.028 62.028 61.763 0.265 RESID 168 (C): CB 27.570 27.570 25.793 1.777 RESID 168 (C): H 8.294 8.294 8.587 -0.293 RESID 169 (L): HA 3.938 3.938 4.183 -0.245 RESID 169 (L): CA 56.617 56.617 57.581 -0.964 RESID 169 (L): CB 44.233 44.233 42.526 1.707 RESID 169 (L): H 6.691 6.691 7.814 -1.123 RESID 170 (V): HA 4.458 4.458 4.266 0.192 RESID 170 (V): CA 60.979 60.979 61.951 -0.972 RESID 170 (V): CB 34.100 34.100 31.326 2.774 RESID 170 (V): H 7.590 7.590 7.608 -0.018 RESID 171 (K): H 8.497 8.497 8.229 0.268 RESID 172 (S): HA 4.545 4.545 4.755 -0.210 RESID 172 (S): CA 58.000 58.000 56.897 1.103 RESID 172 (S): CB 64.511 64.511 65.821 -1.310 RESID 172 (S): H 8.291 8.291 8.244 0.047 RESID 173 (T): HA 3.161 3.161 4.216 -1.055 RESID 173 (T): CA 65.228 65.228 64.921 0.307 RESID 173 (T): CB 68.382 68.382 68.862 -0.480 RESID 173 (T): H 8.340 8.340 8.626 -0.286 RESID 174 (S): HA 4.307 4.307 4.234 0.073 RESID 174 (S): CA 59.126 59.126 59.153 -0.027 RESID 174 (S): CB 63.675 63.675 63.023 0.652 RESID 174 (S): H 7.940 7.940 8.684 -0.744 RESID 175 (A): HA 4.521 4.521 4.384 0.137 RESID 175 (A): CA 52.975 52.975 52.391 0.584 RESID 175 (A): CB 19.955 19.955 19.739 0.216 RESID 175 (A): H 7.733 7.733 7.546 0.187 RESID 176 (K): HA 4.581 4.581 4.446 0.135 RESID 176 (K): CA 55.233 55.233 56.296 -1.063 RESID 176 (K): CB 33.382 33.382 33.647 -0.265 RESID 176 (K): H 8.903 8.903 8.455 0.448 RESID 177 (D): HA 4.684 4.684 4.693 -0.009 RESID 177 (D): CB 43.202 43.202 42.317 0.885 RESID 177 (D): H 7.858 7.858 7.417 0.441 RESID 178 (L): HA 3.985 3.985 3.972 0.013 RESID 178 (L): CA 56.328 56.328 56.399 -0.071 RESID 178 (L): CB 42.563 42.563 41.831 0.732 RESID 178 (L): H 8.430 8.430 8.635 -0.205 RESID 179 (G): CA 45.711 45.711 44.764 0.947 RESID 179 (G): H 8.880 8.880 8.084 0.796 RESID 180 (N): HA 4.772 4.772 4.888 -0.116 RESID 180 (N): CA 54.360 54.360 52.951 1.409 RESID 180 (N): CB 38.302 38.302 39.098 -0.796 RESID 181 (V): HA 4.706 4.706 4.487 0.219 RESID 181 (V): CB 31.764 31.764 31.997 -0.233 RESID 181 (V): H 8.776 8.776 8.520 0.256 RESID 182 (A): HA 4.138 4.138 4.044 0.094 RESID 182 (A): CA 56.081 56.081 54.954 1.127 RESID 182 (A): CB 18.661 18.661 18.756 -0.095 RESID 182 (A): H 8.170 8.170 7.878 0.292 RESID 183 (D): HA 4.941 4.941 4.592 0.349 RESID 183 (D): CA 53.039 53.039 52.663 0.376 RESID 183 (D): CB 42.226 42.226 40.687 1.539 RESID 183 (D): H 7.837 7.837 8.142 -0.305 RESID 184 (A): HA 4.356 4.356 4.819 -0.463 RESID 184 (A): CA 51.689 51.689 50.807 0.882 RESID 184 (A): CB 22.565 22.565 21.828 0.737 RESID 184 (A): H 6.954 6.954 7.061 -0.107 RESID 185 (Y): HA 4.599 4.599 4.799 -0.200 RESID 185 (Y): CA 57.120 57.120 57.461 -0.341 RESID 185 (Y): CB 38.673 38.673 37.899 0.774 RESID 185 (Y): H 8.883 8.883 8.574 0.309 RESID 186 (V): HA 4.099 4.099 3.982 0.117 RESID 186 (V): CA 67.481 67.481 65.923 1.558 RESID 186 (V): CB 31.929 31.929 31.912 0.017 RESID 186 (V): H 8.659 8.659 8.558 0.101 RESID 187 (N): HA 4.780 4.780 4.618 0.162 RESID 187 (N): CA 55.924 55.924 55.323 0.601 RESID 187 (N): CB 38.271 38.271 38.405 -0.134 RESID 187 (N): H 8.861 8.861 8.670 0.191 RESID 188 (E): HA 4.504 4.504 4.451 0.053 RESID 188 (E): CA 58.248 58.248 56.840 1.408 RESID 188 (E): CB 31.277 31.277 30.242 1.035 RESID 188 (E): H 7.894 7.894 7.935 -0.041 RESID 189 (W): HA 4.717 4.717 4.522 0.195 RESID 189 (W): CB 31.079 31.079 29.310 1.769 RESID 189 (W): H 7.922 7.922 8.545 -0.623 RESID 190 (S): HA 4.002 4.002 4.154 -0.152 RESID 190 (S): CA 62.411 62.411 61.317 1.094 RESID 190 (S): CB 62.212 62.212 62.749 -0.537 RESID 190 (S): H 8.582 8.582 8.016 0.566 RESID 191 (T): HA 4.016 4.016 4.180 -0.164 RESID 191 (T): CA 66.619 66.619 66.163 0.456 RESID 191 (T): CB 68.763 68.763 68.672 0.091 RESID 191 (T): H 7.603 7.603 8.098 -0.495 RESID 192 (S): HA 4.230 4.230 4.344 -0.114 RESID 192 (S): CA 62.522 62.522 60.769 1.753 RESID 192 (S): CB 62.300 62.300 63.227 -0.927 RESID 192 (S): H 8.461 8.461 7.962 0.499 RESID 193 (I): HA 3.731 3.731 3.927 -0.196 RESID 193 (I): CA 64.669 64.669 63.467 1.202 RESID 193 (I): CB 36.122 36.122 36.794 -0.672 RESID 193 (I): H 8.164 8.164 8.434 -0.270 RESID 194 (E): HA 4.049 4.049 4.053 -0.004 RESID 194 (E): CA 60.830 60.830 59.418 1.412 RESID 194 (E): CB 29.302 29.302 28.953 0.349 RESID 194 (E): H 8.631 8.631 7.925 0.706 RESID 195 (N): HA 4.542 4.542 4.707 -0.165 RESID 195 (N): CA 55.906 55.906 55.090 0.816 RESID 195 (N): CB 37.672 37.672 38.823 -1.151 RESID 195 (N): H 8.655 8.655 7.638 1.017 RESID 196 (V): HA 3.591 3.591 4.043 -0.452 RESID 196 (V): CA 67.745 67.745 65.053 2.692 RESID 196 (V): CB 31.762 31.762 31.983 -0.221 RESID 196 (V): H 7.733 7.733 7.912 -0.179 RESID 197 (L): HA 4.000 4.000 4.780 -0.780 RESID 197 (L): CA 57.727 57.727 56.392 1.335 RESID 197 (L): CB 42.667 42.667 41.939 0.728 RESID 197 (L): H 8.166 8.166 7.369 0.797 RESID 198 (K): HA 3.946 3.946 4.365 -0.419 RESID 198 (K): CA 58.239 58.239 57.301 0.938 RESID 198 (K): CB 33.405 33.405 33.422 -0.017 RESID 198 (K): H 8.015 8.015 7.664 0.351 RESID 199 (R): HA 3.613 3.613 4.374 -0.761 RESID 199 (R): CA 58.809 58.809 58.063 0.746 RESID 199 (R): CB 30.691 30.691 32.139 -1.448 RESID 199 (R): H 7.088 7.088 7.620 -0.532 RESID 200 (Y): HA 4.414 4.414 4.211 0.203 RESID 200 (Y): CA 55.158 55.158 56.508 -1.350 RESID 200 (Y): CB 36.936 36.936 37.387 -0.451 RESID 200 (Y): H 7.236 7.236 7.561 -0.325 RESID 201 (R): HA 4.256 4.256 4.048 0.208 RESID 201 (R): CA 57.356 57.356 57.969 -0.613 RESID 201 (R): CB 30.966 30.966 29.725 1.241 RESID 201 (R): H 7.847 7.847 7.946 -0.099 RESID 202 (N): HA 4.965 4.965 4.613 0.352 RESID 202 (N): CA 52.781 52.781 54.256 -1.475 RESID 202 (N): CB 38.880 38.880 37.769 1.111 RESID 202 (N): H 8.518 8.518 8.318 0.200 RESID 203 (I): HA 4.075 4.075 4.671 -0.596 RESID 203 (I): CA 63.082 63.082 60.752 2.330 RESID 203 (I): CB 41.373 41.373 41.445 -0.072 RESID 203 (I): H 8.216 8.216 7.870 0.346 RESID 204 (N): HA 5.117 5.117 4.680 0.437 RESID 204 (N): CA 54.624 54.624 54.586 0.038 RESID 204 (N): CB 40.022 40.022 40.170 -0.148 RESID 204 (N): H 9.379 9.379 9.017 0.362 RESID 205 (A): HA 4.989 4.989 4.707 0.282 RESID 205 (A): CA 51.751 51.751 52.071 -0.320 RESID 205 (A): CB 22.065 22.065 21.599 0.466 RESID 205 (A): H 7.410 7.410 7.517 -0.107 RESID 206 (V): HA 5.295 5.295 5.183 0.112 RESID 206 (V): CA 60.433 60.433 59.910 0.523 RESID 206 (V): CB 34.781 34.781 34.570 0.211 RESID 206 (V): H 8.749 8.749 8.391 0.358 RESID 207 (V): HA 4.614 4.614 4.522 0.092 RESID 207 (V): CB 34.005 34.005 32.959 1.046 RESID 207 (V): H 8.957 8.957 9.138 -0.181 RESID 208 (P): HA 4.833 4.833 4.716 0.117 RESID 208 (P): CA 62.246 62.246 62.518 -0.272 RESID 208 (P): CB 32.790 32.790 32.731 0.059 RESID 209 (G): CA 47.562 47.562 45.622 1.940 RESID 209 (G): H 7.194 7.194 8.342 -1.148 RESID 210 (H): HA 4.567 4.567 4.705 -0.138 RESID 210 (H): CA 55.305 55.305 55.922 -0.617 RESID 210 (H): CB 31.061 31.061 32.642 -1.581 RESID 210 (H): H 7.725 7.725 7.263 0.462 RESID 211 (G): CA 44.100 44.100 45.163 -1.063 RESID 211 (G): H 9.240 9.240 8.468 0.772 RESID 212 (E): HA 4.255 4.255 4.457 -0.202 RESID 212 (E): CA 57.416 57.416 54.933 2.483 RESID 212 (E): CB 30.621 30.621 32.279 -1.658 RESID 212 (E): H 8.272 8.272 8.187 0.085 RESID 213 (V): HA 3.916 3.916 4.298 -0.382 RESID 213 (V): CA 64.124 64.124 62.637 1.487 RESID 213 (V): CB 32.553 32.553 31.931 0.622 RESID 213 (V): H 8.336 8.336 8.446 -0.110 RESID 214 (G): CA 46.137 46.137 45.732 0.405 RESID 214 (G): H 8.127 8.127 9.035 -0.908 RESID 215 (D): HA 4.916 4.916 4.863 0.053 RESID 215 (D): CA 52.956 52.956 53.622 -0.666 RESID 215 (D): CB 41.904 41.904 44.063 -2.159 RESID 215 (D): H 8.396 8.396 7.920 0.476 RESID 216 (K): HA 3.964 3.964 4.115 -0.151 RESID 216 (K): CA 60.209 60.209 58.964 1.245 RESID 216 (K): CB 32.629 32.629 31.936 0.693 RESID 216 (K): H 8.658 8.658 8.763 -0.105 RESID 217 (G): CA 47.400 47.400 46.531 0.869 RESID 217 (G): H 9.270 9.270 8.473 0.797 RESID 218 (L): HA 4.278 4.278 4.230 0.048 RESID 218 (L): CA 59.919 59.919 57.100 2.819 RESID 218 (L): CB 41.844 41.844 41.948 -0.104 RESID 218 (L): H 8.500 8.500 7.688 0.812 RESID 219 (L): HA 4.052 4.052 4.168 -0.116 RESID 219 (L): CA 60.061 60.061 57.408 2.652 RESID 219 (L): CB 40.768 40.768 41.110 -0.342 RESID 219 (L): H 8.055 8.055 7.872 0.183 RESID 220 (L): HA 4.098 4.098 4.024 0.074 RESID 220 (L): CA 58.225 58.225 57.833 0.392 RESID 220 (L): CB 40.447 40.447 40.938 -0.491 RESID 220 (L): H 6.978 6.978 7.544 -0.566 RESID 221 (H): HA 4.525 4.525 4.302 0.223 RESID 221 (H): CA 58.983 58.983 59.238 -0.255 RESID 221 (H): CB 30.038 30.038 29.312 0.726 RESID 221 (H): H 8.833 8.833 7.829 1.004 RESID 222 (T): HA 4.457 4.457 3.720 0.737 RESID 222 (T): CA 68.959 68.959 66.884 2.075 RESID 222 (T): CB 68.872 68.872 68.552 0.320 RESID 222 (T): H 7.693 7.693 7.665 0.028 RESID 223 (L): HA 3.916 3.916 3.823 0.093 RESID 223 (L): CA 58.587 58.587 58.880 -0.293 RESID 223 (L): CB 41.673 41.673 41.663 0.010 RESID 223 (L): H 7.479 7.479 7.631 -0.152 RESID 224 (D): HA 4.359 4.359 4.463 -0.104 RESID 224 (D): CA 57.672 57.672 57.027 0.645 RESID 224 (D): CB 40.495 40.495 40.840 -0.346 RESID 224 (D): H 7.707 7.707 8.273 -0.566 RESID 225 (L): HA 3.991 3.991 4.251 -0.260 RESID 225 (L): CA 56.484 56.484 55.979 0.505 RESID 225 (L): CB 42.498 42.498 42.761 -0.263 RESID 225 (L): H 7.405 7.405 7.603 -0.198 RESID 226 (L): HA 4.055 4.055 4.513 -0.458 RESID 226 (L): CA 55.487 55.487 53.440 2.047 RESID 226 (L): CB 43.958 43.958 41.825 2.133 RESID 226 (L): H 7.078 7.078 7.724 -0.646 N HA C CA CB H RESID 4 (V): ----- 0.272 ----- -1.647 0.507 -0.250 RESID 5 (E): ----- -0.251 ----- 0.962 -0.411 -0.162 RESID 6 (K): ----- -0.302 ----- 1.165 -0.110 -0.206 RESID 7 (T): ----- -0.002 ----- -0.119 0.928 0.038 RESID 8 (V): ----- 0.716 ----- -1.259 2.504 0.391 RESID 9 (I): ----- 0.148 ----- -0.152 1.946 0.823 RESID 10 (K): ----- 0.313 ----- -0.089 3.549 0.187 RESID 11 (N): ----- 0.268 ----- -1.127 -0.894 0.210 RESID 12 (E): ----- 0.126 ----- 1.449 0.621 0.107 RESID 13 (T): ----- 0.183 ----- -1.337 0.739 -0.374 RESID 14 (G): ----- ----- ----- 0.973 ----- -0.485 RESID 15 (T): ----- -0.078 ----- -3.211 0.626 0.258 RESID 16 (I): ----- 0.346 ----- 0.931 3.017 -0.418 RESID 17 (S): ----- 0.093 ----- 0.192 1.317 0.732 RESID 18 (I): ----- 0.947 ----- -0.430 0.722 0.825 RESID 19 (S): ----- 0.956 ----- -0.204 1.445 1.140 RESID 20 (Q): ----- -0.188 ----- 2.949 2.141 -0.183 RESID 21 (L): ----- 0.577 ----- -0.205 0.796 0.247 RESID 22 (N): ----- -0.119 ----- -0.191 0.113 0.921 RESID 23 (K): ----- -0.431 ----- 3.716 -0.852 ----- RESID 24 (N): ----- 0.220 ----- 1.238 0.137 0.396 RESID 25 (V): ----- -0.339 ----- 1.340 -0.850 0.071 RESID 26 (W): ----- -0.128 ----- 0.190 -2.209 0.047 RESID 27 (V): ----- 0.217 ----- 0.230 1.695 1.318 RESID 28 (H): ----- 0.920 ----- -1.083 3.773 -0.188 RESID 29 (T): ----- 1.352 ----- 0.056 3.317 0.694 RESID 30 (E): ----- 1.375 ----- -0.953 2.693 0.605 RESID 31 (L): ----- 0.045 ----- ----- 0.800 0.560 RESID 32 (G): ----- ----- ----- -1.227 ----- -0.381 RESID 33 (S): ----- 0.240 ----- -0.172 -0.466 0.036 RESID 34 (F): ----- 0.220 ----- ----- 2.998 0.399 RESID 35 (N): ----- -0.147 ----- 0.675 -0.320 ----- RESID 36 (G): ----- ----- ----- 0.306 ----- -0.114 RESID 37 (E): ----- -0.038 ----- 0.025 0.644 -0.494 RESID 38 (A): ----- 0.228 ----- 0.504 -1.031 -0.103 RESID 39 (V): ----- 0.265 ----- 0.388 2.617 0.367 RESID 40 (P): ----- 0.645 ----- -0.155 1.177 ----- RESID 41 (S): ----- -0.078 ----- ----- 0.533 -0.368 RESID 42 (N): ----- 1.764 ----- -0.887 3.429 0.695 RESID 43 (G): ----- ----- ----- -0.575 ----- 0.824 RESID 44 (L): ----- 0.699 ----- -2.090 3.445 1.045 RESID 45 (V): ----- -0.420 ----- 1.650 1.885 0.919 RESID 46 (L): ----- 0.432 ----- -0.546 -0.115 0.715 RESID 47 (N): ----- -0.184 ----- ----- -0.310 0.405 RESID 48 (T): ----- 0.449 ----- -0.501 0.890 -0.457 RESID 49 (S): ----- -0.307 ----- 1.157 -0.339 ----- RESID 50 (K): ----- 0.059 ----- ----- -0.948 0.294 RESID 51 (G): ----- ----- ----- -0.218 ----- -0.612 RESID 52 (L): ----- 0.823 ----- -1.839 1.373 0.832 RESID 53 (V): ----- -0.133 ----- 0.150 -0.227 0.949 RESID 54 (L): ----- 0.566 ----- -0.741 -0.840 0.736 RESID 55 (V): ----- 0.359 ----- 0.695 1.027 0.554 RESID 56 (D): ----- 0.408 ----- ----- 1.385 0.826 RESID 57 (S): ----- -0.060 ----- -3.368 1.987 -0.113 RESID 58 (S): ----- -0.135 ----- 1.238 -0.412 -0.236 RESID 59 (W): ----- -0.466 ----- -0.979 1.622 -1.242 RESID 60 (D): ----- -0.442 ----- -0.017 -1.317 -0.617 RESID 61 (D): ----- 0.303 ----- 1.200 1.747 -0.207 RESID 62 (K): ----- -0.078 ----- 1.538 0.201 -0.272 RESID 63 (L): ----- -0.088 ----- 1.130 1.640 1.488 RESID 64 (T): ----- 0.274 ----- 1.189 0.070 -0.758 RESID 65 (K): ----- -0.243 ----- 1.370 0.293 0.490 RESID 66 (E): ----- -0.089 ----- ----- 0.288 -0.346 RESID 67 (L): ----- -0.294 ----- 2.227 -1.011 0.951 RESID 68 (I): ----- -0.766 ----- 2.097 -0.665 0.417 RESID 69 (E): ----- -0.186 ----- 1.772 0.172 -0.022 RESID 70 (M): ----- -0.674 ----- 2.348 -0.467 0.807 RESID 71 (V): ----- -0.217 ----- -0.081 -0.149 0.938 RESID 72 (E): ----- 0.068 ----- 1.927 0.095 0.842 RESID 74 (K): ----- -0.182 ----- 0.120 -0.807 -0.125 RESID 75 (F): ----- 0.065 ----- -0.151 -0.246 0.028 RESID 76 (Q): ----- 0.076 ----- -0.612 0.015 -0.676 RESID 77 (K): ----- -0.048 ----- 0.566 2.921 -0.037 RESID 78 (R): ----- -0.082 ----- -1.020 0.921 -0.405 RESID 79 (V): ----- 0.594 ----- -0.693 0.294 1.467 RESID 80 (T): ----- 0.038 ----- 1.771 -0.466 0.965 RESID 81 (D): ----- 0.422 ----- -0.199 4.168 -0.308 RESID 82 (V): ----- 1.118 ----- -1.282 0.461 0.607 RESID 83 (I): ----- -0.006 ----- 0.022 2.032 0.438 RESID 84 (I): ----- 0.345 ----- -0.439 0.529 -0.014 RESID 85 (T): ----- 0.274 ----- 0.745 0.314 2.632 RESID 86 (H): ----- -0.206 ----- ----- -3.601 ----- RESID 87 (A): ----- 0.029 ----- 0.210 -0.379 0.327 RESID 88 (H): ----- 0.782 ----- -2.682 2.323 -1.641 RESID 89 (A): ----- -0.304 ----- 1.323 0.886 ----- RESID 90 (D): ----- -1.032 ----- 2.101 -5.094 -0.021 RESID 91 (R): ----- -0.544 ----- -0.412 1.632 -1.215 RESID 92 (I): ----- -0.608 ----- 1.341 6.718 0.053 RESID 93 (G): ----- ----- ----- -0.030 ----- 0.608 RESID 94 (G): ----- ----- ----- 0.756 ----- -0.387 RESID 95 (I): ----- 0.213 ----- 0.058 0.134 0.106 RESID 96 (K): ----- -0.087 ----- 2.232 -0.274 0.756 RESID 97 (T): ----- -0.362 ----- 2.286 -0.909 -0.238 RESID 98 (L): ----- -0.436 ----- 1.312 -1.949 0.131 RESID 99 (K): ----- -0.263 ----- ----- ----- -0.071 RESID 100 (E): ----- -0.306 ----- 2.222 -1.118 0.720 RESID 101 (R): ----- 0.096 ----- -1.526 0.543 -0.240 RESID 102 (G): ----- ----- ----- 2.008 ----- 0.093 RESID 103 (I): ----- -0.612 ----- 1.414 -0.554 -0.107 RESID 104 (K): ----- -0.324 ----- 1.781 0.805 -1.098 RESID 105 (A): ----- -0.040 ----- -1.155 -0.926 -0.099 RESID 106 (H): ----- 0.525 ----- -0.277 -0.991 0.521 RESID 107 (S): ----- 0.352 ----- 1.721 2.294 0.321 RESID 108 (T): ----- 0.237 ----- 1.169 1.047 2.095 RESID 109 (A): ----- 0.052 ----- 1.103 -0.320 0.281 RESID 110 (L): ----- -0.188 ----- 0.437 -0.885 0.080 RESID 111 (T): ----- 0.058 ----- 0.616 -0.409 -0.043 RESID 112 (A): ----- -0.677 ----- 4.134 -1.330 0.099 RESID 113 (E): ----- -0.335 ----- 1.803 -1.446 -0.265 RESID 114 (L): ----- -0.567 ----- 2.487 0.352 0.750 RESID 115 (A): ----- 0.007 ----- 1.006 0.188 0.765 RESID 116 (K): ----- 0.035 ----- 0.739 0.604 -0.646 RESID 117 (K): ----- 0.014 ----- 0.911 0.780 0.005 RESID 118 (N): ----- 0.191 ----- 0.072 0.144 0.245 RESID 119 (G): ----- ----- ----- 1.361 ----- 0.285 RESID 120 (Y): ----- 0.068 ----- 0.660 1.232 0.196 RESID 121 (E): ----- -0.109 ----- 1.854 0.059 -0.908 RESID 122 (E): ----- -0.202 ----- 1.329 2.676 -0.435 RESID 123 (P): ----- 0.373 ----- ----- -1.653 ----- RESID 124 (L): ----- -0.024 ----- 1.597 2.308 0.146 RESID 125 (G): ----- ----- ----- 1.861 ----- -1.010 RESID 126 (D): ----- -0.375 ----- 1.224 0.048 1.461 RESID 127 (L): ----- -0.293 ----- 1.644 -3.473 0.895 RESID 128 (Q): ----- 0.034 ----- -1.057 0.128 -0.576 RESID 129 (T): ----- 0.318 ----- 2.766 -0.910 0.238 RESID 130 (V): ----- 0.501 ----- 1.072 3.046 -0.321 RESID 131 (T): ----- 0.018 ----- ----- 1.174 0.354 RESID 132 (N): ----- 0.468 ----- 1.215 1.194 0.364 RESID 133 (L): ----- 0.312 ----- -1.026 3.447 0.822 RESID 134 (K): ----- 0.391 ----- 0.309 1.781 0.619 RESID 135 (F): ----- -0.037 ----- -0.088 -0.304 -0.230 RESID 136 (G): ----- ----- ----- 2.101 ----- 0.024 RESID 137 (N): ----- 0.395 ----- ----- 0.312 ----- RESID 138 (M): ----- 0.282 ----- 0.426 -1.896 0.731 RESID 139 (K): ----- 0.217 ----- ----- 0.289 -0.685 RESID 140 (V): ----- 0.221 ----- ----- 2.181 0.228 RESID 141 (E): ----- 0.588 ----- 0.264 0.972 0.319 RESID 142 (T): ----- 0.803 ----- -0.524 -1.164 1.282 RESID 143 (F): ----- 1.129 ----- -3.080 0.791 0.942 RESID 144 (Y): ----- 0.551 ----- 0.065 -0.341 0.754 RESID 145 (P): ----- -0.118 ----- -0.029 0.715 ----- RESID 146 (G): ----- ----- ----- -0.095 ----- ----- RESID 147 (K): ----- -0.373 ----- 0.383 0.760 -0.188 RESID 148 (G): ----- ----- ----- 1.140 ----- -0.310 RESID 149 (H): ----- -0.487 ----- 1.576 -2.723 -0.933 RESID 150 (T): ----- -0.072 ----- ----- 1.495 0.226 RESID 151 (E): ----- -0.834 ----- 1.045 0.887 0.833 RESID 152 (D): ----- -0.417 ----- 0.599 0.011 1.979 RESID 153 (N): ----- -0.012 ----- ----- 0.842 -1.242 RESID 154 (I): ----- 0.500 ----- 1.060 -0.371 0.705 RESID 155 (V): ----- 0.385 ----- -0.786 0.181 0.681 RESID 156 (V): ----- 0.998 ----- -1.793 2.926 -0.336 RESID 157 (W): ----- 0.144 ----- -0.679 0.835 0.897 RESID 158 (L): ----- 0.545 ----- -0.668 -1.673 -0.465 RESID 159 (P): ----- -0.529 ----- 0.524 0.966 ----- RESID 160 (Q): ----- 0.005 ----- 0.022 -0.310 0.629 RESID 161 (Y): ----- 0.126 ----- ----- 3.371 -0.480 RESID 162 (N): ----- -0.422 ----- 0.628 -0.977 -0.516 RESID 163 (I): ----- -0.125 ----- -0.609 1.982 -0.957 RESID 164 (L): ----- -0.150 ----- -0.404 -0.710 -0.305 RESID 165 (V): ----- -0.332 ----- 0.855 -1.182 1.714 RESID 166 (G): ----- ----- ----- -0.243 ----- 0.017 RESID 167 (G): ----- ----- ----- 0.779 ----- -0.184 RESID 168 (C): ----- 0.315 ----- 0.265 1.777 -0.293 RESID 169 (L): ----- -0.245 ----- -0.964 1.707 -1.123 RESID 170 (V): ----- 0.192 ----- -0.972 2.774 -0.018 RESID 171 (K): ----- ----- ----- ----- ----- 0.268 RESID 172 (S): ----- -0.210 ----- 1.103 -1.310 0.047 RESID 173 (T): ----- -1.055 ----- 0.307 -0.480 -0.286 RESID 174 (S): ----- 0.073 ----- -0.027 0.652 -0.744 RESID 175 (A): ----- 0.137 ----- 0.584 0.216 0.187 RESID 176 (K): ----- 0.135 ----- -1.063 -0.265 0.448 RESID 177 (D): ----- -0.009 ----- ----- 0.885 0.441 RESID 178 (L): ----- 0.013 ----- -0.071 0.732 -0.205 RESID 179 (G): ----- ----- ----- 0.947 ----- 0.796 RESID 180 (N): ----- -0.116 ----- 1.409 -0.796 ----- RESID 181 (V): ----- 0.219 ----- ----- -0.233 0.256 RESID 182 (A): ----- 0.094 ----- 1.127 -0.095 0.292 RESID 183 (D): ----- 0.349 ----- 0.376 1.539 -0.305 RESID 184 (A): ----- -0.463 ----- 0.882 0.737 -0.107 RESID 185 (Y): ----- -0.200 ----- -0.341 0.774 0.309 RESID 186 (V): ----- 0.117 ----- 1.558 0.017 0.101 RESID 187 (N): ----- 0.162 ----- 0.601 -0.134 0.191 RESID 188 (E): ----- 0.053 ----- 1.408 1.035 -0.041 RESID 189 (W): ----- 0.195 ----- ----- 1.769 -0.623 RESID 190 (S): ----- -0.152 ----- 1.094 -0.537 0.566 RESID 191 (T): ----- -0.164 ----- 0.456 0.091 -0.495 RESID 192 (S): ----- -0.114 ----- 1.753 -0.927 0.499 RESID 193 (I): ----- -0.196 ----- 1.202 -0.672 -0.270 RESID 194 (E): ----- -0.004 ----- 1.412 0.349 0.706 RESID 195 (N): ----- -0.165 ----- 0.816 -1.151 1.017 RESID 196 (V): ----- -0.452 ----- 2.692 -0.221 -0.179 RESID 197 (L): ----- -0.780 ----- 1.335 0.728 0.797 RESID 198 (K): ----- -0.419 ----- 0.938 -0.017 0.351 RESID 199 (R): ----- -0.761 ----- 0.746 -1.448 -0.532 RESID 200 (Y): ----- 0.203 ----- -1.350 -0.451 -0.325 RESID 201 (R): ----- 0.208 ----- -0.613 1.241 -0.099 RESID 202 (N): ----- 0.352 ----- -1.475 1.111 0.200 RESID 203 (I): ----- -0.596 ----- 2.330 -0.072 0.346 RESID 204 (N): ----- 0.437 ----- 0.038 -0.148 0.362 RESID 205 (A): ----- 0.282 ----- -0.320 0.466 -0.107 RESID 206 (V): ----- 0.112 ----- 0.523 0.211 0.358 RESID 207 (V): ----- 0.092 ----- ----- 1.046 -0.181 RESID 208 (P): ----- 0.117 ----- -0.272 0.059 ----- RESID 209 (G): ----- ----- ----- 1.940 ----- -1.148 RESID 210 (H): ----- -0.138 ----- -0.617 -1.581 0.462 RESID 211 (G): ----- ----- ----- -1.063 ----- 0.772 RESID 212 (E): ----- -0.202 ----- 2.483 -1.658 0.085 RESID 213 (V): ----- -0.382 ----- 1.487 0.622 -0.110 RESID 214 (G): ----- ----- ----- 0.405 ----- -0.908 RESID 215 (D): ----- 0.053 ----- -0.666 -2.159 0.476 RESID 216 (K): ----- -0.151 ----- 1.245 0.693 -0.105 RESID 217 (G): ----- ----- ----- 0.869 ----- 0.797 RESID 218 (L): ----- 0.048 ----- 2.819 -0.104 0.812 RESID 219 (L): ----- -0.116 ----- 2.652 -0.342 0.183 RESID 220 (L): ----- 0.074 ----- 0.392 -0.491 -0.566 RESID 221 (H): ----- 0.223 ----- -0.255 0.726 1.004 RESID 222 (T): ----- 0.737 ----- 2.075 0.320 0.028 RESID 223 (L): ----- 0.093 ----- -0.293 0.010 -0.152 RESID 224 (D): ----- -0.104 ----- 0.645 -0.346 -0.566 RESID 225 (L): ----- -0.260 ----- 0.505 -0.263 -0.198 RESID 226 (L): ----- -0.458 ----- 2.047 2.133 -0.646 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 242 Average Difference: -0.052 +/- 0.455 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: 1.312 ppm Count: 201 Average Difference: -0.471 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.528 ppm Count: 201 Average Difference: -0.426 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 209 Average Difference: -0.158 +/- 0.640 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.035 0.343 RESID 3 (K): CA 56.704 56.704 56.758 -0.054 RESID 3 (K): CB 33.587 33.587 32.767 0.820 RESID 4 (V): HA 4.166 4.166 4.037 0.129 RESID 4 (V): CA 62.414 62.414 63.572 -1.158 RESID 4 (V): CB 33.042 33.042 32.559 0.483 RESID 4 (V): H 8.207 8.207 8.158 0.049 RESID 5 (E): HA 4.383 4.383 4.630 -0.247 RESID 5 (E): CA 56.474 56.474 55.856 0.618 RESID 5 (E): CB 30.900 30.900 30.480 0.420 RESID 5 (E): H 8.496 8.496 8.476 0.020 RESID 6 (K): HA 4.445 4.445 4.735 -0.290 RESID 6 (K): CA 56.320 56.320 55.890 0.430 RESID 6 (K): CB 33.430 33.430 33.748 -0.318 RESID 6 (K): H 8.362 8.362 8.630 -0.268 RESID 7 (T): HA 4.306 4.306 4.455 -0.149 RESID 7 (T): CA 63.537 63.537 62.188 1.349 RESID 7 (T): CB 69.805 69.805 68.999 0.806 RESID 7 (T): H 8.335 8.335 8.377 -0.042 RESID 8 (V): HA 5.140 5.140 4.272 0.868 RESID 8 (V): CA 61.566 61.566 63.939 -2.373 RESID 8 (V): CB 35.132 35.132 32.446 2.686 RESID 8 (V): H 8.098 8.098 7.794 0.304 RESID 9 (I): HA 4.495 4.495 4.330 0.165 RESID 9 (I): CA 60.651 60.651 60.752 -0.101 RESID 9 (I): CB 40.509 40.509 38.039 2.470 RESID 9 (I): H 9.300 9.300 9.221 0.079 RESID 10 (K): HA 5.588 5.588 5.059 0.529 RESID 10 (K): CA 54.756 54.756 54.786 -0.030 RESID 10 (K): CB 37.276 37.276 33.780 3.496 RESID 10 (K): H 8.561 8.561 8.432 0.129 RESID 11 (N): HA 4.809 4.809 4.552 0.257 RESID 11 (N): CA 51.953 51.953 53.044 -1.091 RESID 11 (N): CB 37.993 37.993 38.928 -0.935 RESID 11 (N): H 8.456 8.456 8.207 0.249 RESID 12 (E): HA 4.081 4.081 3.987 0.094 RESID 12 (E): CA 60.495 60.495 58.878 1.617 RESID 12 (E): CB 29.771 29.771 29.305 0.466 RESID 12 (E): H 8.941 8.941 8.748 0.193 RESID 13 (T): HA 4.334 4.334 4.130 0.204 RESID 13 (T): CA 61.759 61.759 62.939 -1.180 RESID 13 (T): CB 69.748 69.748 69.254 0.494 RESID 13 (T): H 7.430 7.430 7.905 -0.475 RESID 14 (G): CA 46.433 46.433 45.643 0.790 RESID 14 (G): H 7.677 7.677 8.199 -0.522 RESID 15 (T): HA 4.211 4.211 4.262 -0.051 RESID 15 (T): CA 63.409 63.409 65.314 -1.905 RESID 15 (T): CB 70.287 70.287 69.707 0.580 RESID 15 (T): H 8.167 8.167 7.930 0.237 RESID 16 (I): HA 5.053 5.053 4.692 0.361 RESID 16 (I): CA 61.456 61.456 60.500 0.956 RESID 16 (I): CB 41.838 41.838 38.529 3.309 RESID 16 (I): H 7.895 7.895 8.316 -0.421 RESID 17 (S): HA 5.598 5.598 5.621 -0.023 RESID 17 (S): CA 56.590 56.590 56.268 0.322 RESID 17 (S): CB 66.972 66.972 65.761 1.211 RESID 17 (S): H 9.156 9.156 8.350 0.806 RESID 18 (I): HA 5.890 5.890 4.965 0.925 RESID 18 (I): CA 59.634 59.634 60.332 -0.698 RESID 18 (I): CB 41.010 41.010 40.370 0.640 RESID 18 (I): H 9.435 9.435 8.960 0.475 RESID 19 (S): HA 5.660 5.660 4.745 0.915 RESID 19 (S): CA 56.536 56.536 56.306 0.230 RESID 19 (S): CB 65.969 65.969 64.366 1.603 RESID 19 (S): H 9.409 9.409 8.293 1.116 RESID 20 (Q): HA 2.935 2.935 3.103 -0.168 RESID 20 (Q): CA 58.551 58.551 55.595 2.956 RESID 20 (Q): CB 29.128 29.128 27.075 2.053 RESID 20 (Q): H 8.327 8.327 8.524 -0.197 RESID 21 (L): HA 4.499 4.499 3.914 0.585 RESID 21 (L): CA 56.534 56.534 56.760 -0.225 RESID 21 (L): CB 42.997 42.997 42.195 0.802 RESID 21 (L): H 8.612 8.612 8.371 0.241 RESID 22 (N): HA 4.477 4.477 4.616 -0.139 RESID 22 (N): CA 52.628 52.628 52.761 -0.133 RESID 22 (N): CB 39.604 39.604 39.577 0.027 RESID 22 (N): H 8.268 8.268 7.354 0.914 RESID 23 (K): HA 3.970 3.970 4.683 -0.713 RESID 23 (K): CA 60.344 60.344 56.447 3.897 RESID 23 (K): CB 32.608 32.608 34.263 -1.655 RESID 24 (N): HA 5.211 5.211 4.952 0.259 RESID 24 (N): CA 54.380 54.380 52.978 1.402 RESID 24 (N): CB 40.912 40.912 41.431 -0.519 RESID 24 (N): H 8.328 8.328 7.864 0.464 RESID 25 (V): HA 4.871 4.871 5.237 -0.366 RESID 25 (V): CA 62.870 62.870 61.422 1.448 RESID 25 (V): CB 34.073 34.073 34.859 -0.786 RESID 25 (V): H 7.644 7.644 7.589 0.055 RESID 26 (W): HA 5.368 5.368 5.453 -0.085 RESID 26 (W): CA 55.723 55.723 55.701 0.022 RESID 26 (W): CB 31.218 31.218 33.190 -1.972 RESID 26 (W): H 9.500 9.500 9.475 0.025 RESID 27 (V): HA 4.840 4.840 4.616 0.224 RESID 27 (V): CA 61.989 61.989 60.689 1.300 RESID 27 (V): CB 34.414 34.414 32.868 1.546 RESID 27 (V): H 9.973 9.973 8.666 1.307 RESID 28 (H): HA 5.788 5.788 4.994 0.794 RESID 28 (H): CA 53.915 53.915 54.871 -0.956 RESID 28 (H): CB 33.116 33.116 29.783 3.333 RESID 28 (H): H 8.488 8.488 8.642 -0.154 RESID 29 (T): HA 6.038 6.038 4.712 1.326 RESID 29 (T): CA 61.685 61.685 61.637 0.048 RESID 29 (T): CB 73.018 73.018 69.563 3.455 RESID 29 (T): H 9.423 9.423 8.911 0.512 RESID 30 (E): HA 6.036 6.036 4.681 1.355 RESID 30 (E): CA 54.886 54.886 55.694 -0.807 RESID 30 (E): CB 34.190 34.190 31.212 2.978 RESID 30 (E): H 9.119 9.119 8.473 0.646 RESID 31 (L): HA 4.692 4.692 4.678 0.014 RESID 31 (L): CB 43.142 43.142 42.381 0.761 RESID 31 (L): H 8.889 8.889 8.165 0.724 RESID 32 (G): CA 43.240 43.240 43.830 -0.590 RESID 32 (G): H 8.195 8.195 8.616 -0.421 RESID 33 (S): HA 4.806 4.806 4.848 -0.042 RESID 33 (S): CA 57.066 57.066 57.591 -0.525 RESID 33 (S): CB 64.237 64.237 64.465 -0.228 RESID 33 (S): H 7.508 7.508 7.734 -0.226 RESID 34 (F): HA 4.717 4.717 4.832 -0.115 RESID 34 (F): CB 41.266 41.266 41.186 0.080 RESID 34 (F): H 8.610 8.610 9.040 -0.430 RESID 35 (N): HA 4.315 4.315 4.249 0.066 RESID 35 (N): CA 54.093 54.093 53.773 0.320 RESID 35 (N): CB 37.913 37.913 37.125 0.788 RESID 36 (G): CA 45.698 45.698 44.998 0.700 RESID 36 (G): H 8.419 8.419 8.461 -0.042 RESID 37 (E): HA 4.569 4.569 4.467 0.102 RESID 37 (E): CA 54.899 54.899 54.803 0.096 RESID 37 (E): CB 32.441 32.441 32.930 -0.489 RESID 37 (E): H 7.712 7.712 7.451 0.261 RESID 38 (A): HA 4.840 4.840 4.327 0.513 RESID 38 (A): CA 51.615 51.615 52.718 -1.103 RESID 38 (A): CB 19.302 19.302 19.485 -0.183 RESID 38 (A): H 8.450 8.450 8.623 -0.173 RESID 39 (V): HA 4.773 4.773 4.503 0.270 RESID 39 (V): CA 59.242 59.242 58.922 0.320 RESID 39 (V): CB 35.111 35.111 32.573 2.538 RESID 39 (V): H 8.557 8.557 7.985 0.572 RESID 40 (P): HA 5.589 5.589 4.959 0.630 RESID 40 (P): CA 62.680 62.680 62.797 -0.117 RESID 40 (P): CB 32.615 32.615 31.245 1.370 RESID 41 (S): HA 4.712 4.712 4.908 -0.196 RESID 41 (S): CB 64.367 64.367 64.079 0.288 RESID 41 (S): H 8.732 8.732 9.069 -0.337 RESID 42 (N): HA 6.349 6.349 4.501 1.848 RESID 42 (N): CA 51.326 51.326 52.355 -1.029 RESID 42 (N): CB 42.706 42.706 39.202 3.504 RESID 42 (N): H 8.725 8.725 8.073 0.652 RESID 43 (G): CA 44.288 44.288 44.871 -0.583 RESID 43 (G): H 8.642 8.642 7.835 0.807 RESID 44 (L): HA 5.740 5.740 5.075 0.665 RESID 44 (L): CA 53.296 53.296 55.423 -2.127 RESID 44 (L): CB 49.798 49.798 46.348 3.450 RESID 44 (L): H 9.024 9.024 7.975 1.049 RESID 45 (V): HA 4.545 4.545 4.914 -0.369 RESID 45 (V): CA 62.444 62.444 60.889 1.555 RESID 45 (V): CB 34.499 34.499 32.831 1.669 RESID 45 (V): H 10.013 10.013 9.027 0.986 RESID 46 (L): HA 5.130 5.130 4.728 0.402 RESID 46 (L): CA 53.133 53.133 53.682 -0.549 RESID 46 (L): CB 42.455 42.455 42.433 0.022 RESID 46 (L): H 9.523 9.523 8.813 0.710 RESID 47 (N): HA 4.682 4.682 4.873 -0.191 RESID 47 (N): CB 38.256 38.256 38.436 -0.180 RESID 47 (N): H 8.831 8.831 8.499 0.332 RESID 48 (T): HA 5.189 5.189 4.695 0.494 RESID 48 (T): CA 60.329 60.329 60.829 -0.500 RESID 48 (T): CB 72.150 72.150 71.965 0.185 RESID 48 (T): H 7.352 7.352 7.650 -0.298 RESID 49 (S): HA 4.292 4.292 4.627 -0.335 RESID 49 (S): CA 60.533 60.533 59.347 1.186 RESID 49 (S): CB 63.182 63.182 63.666 -0.484 RESID 50 (K): HA 4.700 4.700 4.486 0.214 RESID 50 (K): CB 33.619 33.619 33.691 -0.072 RESID 50 (K): H 8.127 8.127 7.715 0.412 RESID 51 (G): CA 44.806 44.806 44.606 0.200 RESID 51 (G): H 7.289 7.289 7.607 -0.318 RESID 52 (L): HA 5.190 5.190 4.511 0.679 RESID 52 (L): CA 53.896 53.896 55.489 -1.593 RESID 52 (L): CB 44.343 44.343 43.109 1.234 RESID 52 (L): H 8.998 8.998 8.179 0.819 RESID 53 (V): HA 4.860 4.860 4.992 -0.132 RESID 53 (V): CA 60.094 60.094 59.948 0.146 RESID 53 (V): CB 34.861 34.861 35.177 -0.316 RESID 53 (V): H 8.591 8.591 7.667 0.924 RESID 54 (L): HA 5.647 5.647 5.086 0.561 RESID 54 (L): CA 52.868 52.868 53.703 -0.835 RESID 54 (L): CB 44.037 44.037 44.999 -0.962 RESID 54 (L): H 8.559 8.559 7.787 0.772 RESID 55 (V): HA 4.390 4.390 4.004 0.386 RESID 55 (V): CA 64.281 64.281 63.928 0.353 RESID 55 (V): CB 31.585 31.585 31.389 0.196 RESID 55 (V): H 9.341 9.341 8.714 0.627 RESID 56 (D): HA 4.675 4.675 4.295 0.380 RESID 56 (D): CB 41.731 41.731 40.489 1.242 RESID 56 (D): H 9.284 9.284 8.453 0.831 RESID 57 (S): HA 4.371 4.371 4.461 -0.090 RESID 57 (S): CA 55.374 55.374 58.923 -3.549 RESID 57 (S): CB 66.187 66.187 64.344 1.843 RESID 57 (S): H 8.251 8.251 8.314 -0.063 RESID 58 (S): HA 4.428 4.428 4.510 -0.082 RESID 58 (S): CA 57.504 57.504 56.566 0.938 RESID 58 (S): CB 64.244 64.244 64.340 -0.096 RESID 58 (S): H 7.545 7.545 7.866 -0.321 RESID 59 (W): HA 4.227 4.227 4.803 -0.576 RESID 59 (W): CA 58.791 58.791 59.715 -0.924 RESID 59 (W): CB 31.680 31.680 30.291 1.389 RESID 59 (W): H 7.561 7.561 8.836 -1.275 RESID 60 (D): HA 4.608 4.608 5.205 -0.597 RESID 60 (D): CA 52.786 52.786 53.336 -0.550 RESID 60 (D): CB 42.867 42.867 44.584 -1.717 RESID 60 (D): H 7.319 7.319 7.846 -0.527 RESID 61 (D): HA 4.582 4.582 4.244 0.338 RESID 61 (D): CA 59.300 59.300 57.837 1.463 RESID 61 (D): CB 42.475 42.475 40.670 1.805 RESID 61 (D): H 8.803 8.803 9.049 -0.246 RESID 62 (K): HA 4.081 4.081 4.159 -0.078 RESID 62 (K): CA 60.465 60.465 59.006 1.459 RESID 62 (K): CB 32.361 32.361 32.124 0.236 RESID 62 (K): H 8.179 8.179 8.300 -0.121 RESID 63 (L): HA 4.210 4.210 4.272 -0.062 RESID 63 (L): CA 58.014 58.014 57.104 0.910 RESID 63 (L): CB 44.077 44.077 42.300 1.777 RESID 63 (L): H 9.535 9.535 7.796 1.739 RESID 64 (T): HA 4.248 4.248 3.837 0.411 RESID 64 (T): CA 67.957 67.957 66.471 1.486 RESID 64 (T): CB 68.699 68.699 68.651 0.048 RESID 64 (T): H 7.692 7.692 8.528 -0.836 RESID 65 (K): HA 3.676 3.676 3.905 -0.229 RESID 65 (K): CA 61.286 61.286 60.113 1.173 RESID 65 (K): CB 32.666 32.666 32.333 0.333 RESID 65 (K): H 8.615 8.615 8.128 0.487 RESID 66 (E): HA 4.041 4.041 4.127 -0.086 RESID 66 (E): CB 29.628 29.628 29.434 0.194 RESID 66 (E): H 7.586 7.586 7.962 -0.376 RESID 67 (L): HA 4.026 4.026 4.317 -0.291 RESID 67 (L): CA 58.784 58.784 56.644 2.140 RESID 67 (L): CB 41.948 41.948 43.115 -1.167 RESID 67 (L): H 8.454 8.454 7.486 0.968 RESID 68 (I): HA 3.426 3.426 4.205 -0.779 RESID 68 (I): CA 65.687 65.687 63.561 2.126 RESID 68 (I): CB 37.808 37.808 38.491 -0.683 RESID 68 (I): H 8.314 8.314 7.951 0.363 RESID 69 (E): HA 4.041 4.041 4.227 -0.186 RESID 69 (E): CA 60.105 60.105 58.421 1.684 RESID 69 (E): CB 29.366 29.366 29.288 0.078 RESID 69 (E): H 8.324 8.324 8.356 -0.032 RESID 70 (M): HA 4.040 4.040 4.742 -0.702 RESID 70 (M): CA 60.006 60.006 57.539 2.467 RESID 70 (M): CB 34.116 34.116 34.456 -0.340 RESID 70 (M): H 8.369 8.369 7.546 0.823 RESID 71 (V): HA 3.993 3.993 4.204 -0.211 RESID 71 (V): CA 65.626 65.626 66.251 -0.625 RESID 71 (V): CB 31.191 31.191 31.383 -0.192 RESID 71 (V): H 8.440 8.440 7.526 0.914 RESID 72 (E): HA 4.503 4.503 4.443 0.060 RESID 72 (E): CA 60.433 60.433 58.162 2.271 RESID 72 (E): CB 29.017 29.017 29.057 -0.040 RESID 72 (E): H 8.811 8.811 7.982 0.829 RESID 74 (K): HA 3.922 3.922 4.105 -0.183 RESID 74 (K): CA 58.588 58.588 58.417 0.171 RESID 74 (K): CB 31.709 31.709 32.517 -0.808 RESID 74 (K): H 7.687 7.687 7.840 -0.153 RESID 75 (F): HA 4.440 4.440 4.408 0.032 RESID 75 (F): CA 58.772 58.772 58.543 0.229 RESID 75 (F): CB 39.379 39.379 39.688 -0.309 RESID 75 (F): H 8.127 8.127 7.889 0.238 RESID 76 (Q): HA 3.957 3.957 3.917 0.040 RESID 76 (Q): CA 56.795 56.795 57.203 -0.408 RESID 76 (Q): CB 26.072 26.072 26.370 -0.298 RESID 76 (Q): H 7.769 7.769 8.401 -0.632 RESID 77 (K): HA 4.574 4.574 4.652 -0.078 RESID 77 (K): CA 54.931 54.931 54.262 0.669 RESID 77 (K): CB 37.867 37.867 34.913 2.954 RESID 77 (K): H 7.503 7.503 7.583 -0.080 RESID 78 (R): HA 4.524 4.524 4.605 -0.081 RESID 78 (R): CA 54.593 54.593 55.333 -0.740 RESID 78 (R): CB 31.957 31.957 31.292 0.665 RESID 78 (R): H 8.090 8.090 8.511 -0.421 RESID 79 (V): HA 4.552 4.552 4.075 0.477 RESID 79 (V): CA 62.491 62.491 62.814 -0.323 RESID 79 (V): CB 31.697 31.697 30.985 0.712 RESID 79 (V): H 10.154 10.154 8.664 1.490 RESID 80 (T): HA 4.604 4.604 4.685 -0.081 RESID 80 (T): CA 62.781 62.781 61.402 1.379 RESID 80 (T): CB 69.455 69.455 70.273 -0.818 RESID 80 (T): H 9.008 9.008 8.081 0.927 RESID 81 (D): HA 5.777 5.777 5.390 0.387 RESID 81 (D): CA 53.369 53.369 53.729 -0.360 RESID 81 (D): CB 47.963 47.963 43.535 4.428 RESID 81 (D): H 7.196 7.196 7.492 -0.296 RESID 82 (V): HA 5.518 5.518 4.357 1.161 RESID 82 (V): CA 59.651 59.651 61.443 -1.792 RESID 82 (V): CB 36.546 36.546 36.076 0.470 RESID 82 (V): H 9.421 9.421 8.717 0.704 RESID 83 (I): HA 4.460 4.460 4.502 -0.042 RESID 83 (I): CA 61.120 61.120 61.137 -0.017 RESID 83 (I): CB 40.865 40.865 38.863 2.002 RESID 83 (I): H 8.866 8.866 8.417 0.449 RESID 84 (I): HA 5.032 5.032 4.735 0.297 RESID 84 (I): CA 58.584 58.584 58.584 -0.000 RESID 84 (I): CB 37.842 37.842 37.619 0.223 RESID 84 (I): H 8.715 8.715 8.691 0.024 RESID 85 (T): HA 4.403 4.403 4.148 0.255 RESID 85 (T): CA 64.356 64.356 63.058 1.298 RESID 85 (T): CB 69.979 69.979 69.466 0.513 RESID 85 (T): H 11.063 11.063 8.522 2.541 RESID 86 (H): HA 4.702 4.702 4.871 -0.169 RESID 86 (H): CB 28.009 28.009 31.522 -3.513 RESID 87 (A): HA 4.349 4.349 4.296 0.053 RESID 87 (A): CA 51.960 51.960 51.808 0.152 RESID 87 (A): CB 17.679 17.679 17.981 -0.302 RESID 87 (A): H 8.799 8.799 8.465 0.334 RESID 88 (H): HA 5.411 5.411 4.615 0.796 RESID 88 (H): CA 52.906 52.906 55.613 -2.707 RESID 88 (H): CB 36.401 36.401 34.017 2.384 RESID 88 (H): H 6.125 6.125 7.726 -1.601 RESID 89 (A): HA 3.785 3.785 4.105 -0.320 RESID 89 (A): CA 56.391 56.391 55.147 1.244 RESID 89 (A): CB 20.186 20.186 19.551 0.635 RESID 90 (D): HA 2.755 2.755 3.775 -1.020 RESID 90 (D): CA 56.120 56.120 54.237 1.883 RESID 90 (D): CB 34.965 34.965 39.950 -4.985 RESID 90 (D): H 8.595 8.595 8.534 0.061 RESID 91 (R): HA 3.955 3.955 4.425 -0.470 RESID 91 (R): CA 54.973 54.973 55.131 -0.158 RESID 91 (R): CB 33.670 33.670 31.969 1.701 RESID 91 (R): H 6.699 6.699 7.902 -1.203 RESID 92 (I): HA 3.946 3.946 4.385 -0.439 RESID 92 (I): CA 61.175 61.175 60.477 0.698 RESID 92 (I): CB 42.947 42.947 36.292 6.655 RESID 92 (I): H 7.609 7.609 7.603 0.006 RESID 93 (G): CA 47.620 47.620 47.575 0.045 RESID 93 (G): H 8.290 8.290 7.760 0.530 RESID 94 (G): CA 44.662 44.662 44.089 0.573 RESID 94 (G): H 7.264 7.264 7.633 -0.369 RESID 95 (I): HA 3.922 3.922 3.725 0.197 RESID 95 (I): CA 64.048 64.048 64.149 -0.101 RESID 95 (I): CB 38.544 38.544 38.376 0.168 RESID 95 (I): H 8.144 8.144 8.145 -0.001 RESID 96 (K): HA 3.937 3.937 4.025 -0.088 RESID 96 (K): CA 61.586 61.586 59.430 2.156 RESID 96 (K): CB 31.783 31.783 31.958 -0.175 RESID 96 (K): H 9.235 9.235 8.489 0.746 RESID 97 (T): HA 3.836 3.836 4.247 -0.411 RESID 97 (T): CA 67.649 67.649 64.908 2.741 RESID 97 (T): CB 68.340 68.340 69.031 -0.691 RESID 97 (T): H 7.922 7.922 7.949 -0.027 RESID 98 (L): HA 3.797 3.797 4.097 -0.300 RESID 98 (L): CA 58.337 58.337 57.787 0.550 RESID 98 (L): CB 39.572 39.572 41.058 -1.486 RESID 98 (L): H 7.707 7.707 7.491 0.216 RESID 99 (K): HA 4.090 4.090 4.339 -0.249 RESID 99 (K): H 8.288 8.288 8.314 -0.026 RESID 100 (E): HA 4.091 4.091 4.401 -0.310 RESID 100 (E): CA 59.684 59.684 57.476 2.208 RESID 100 (E): CB 29.818 29.818 31.026 -1.208 RESID 100 (E): H 8.482 8.482 7.554 0.928 RESID 101 (R): HA 4.413 4.413 4.305 0.108 RESID 101 (R): CA 55.872 55.872 57.599 -1.727 RESID 101 (R): CB 31.812 31.812 31.248 0.564 RESID 101 (R): H 7.492 7.492 7.910 -0.418 RESID 102 (G): CA 46.580 46.580 44.574 2.006 RESID 102 (G): H 7.870 7.870 7.808 0.062 RESID 103 (I): HA 3.591 3.591 4.181 -0.590 RESID 103 (I): CA 61.687 61.687 60.282 1.405 RESID 103 (I): CB 38.605 38.605 38.765 -0.160 RESID 103 (I): H 8.077 8.077 8.191 -0.115 RESID 104 (K): HA 3.982 3.982 4.254 -0.272 RESID 104 (K): CA 57.339 57.339 55.833 1.506 RESID 104 (K): CB 33.325 33.325 32.544 0.781 RESID 104 (K): H 7.430 7.430 8.478 -1.048 RESID 105 (A): HA 4.940 4.940 5.062 -0.122 RESID 105 (A): CA 49.531 49.531 50.531 -1.000 RESID 105 (A): CB 18.313 18.313 19.672 -1.359 RESID 105 (A): H 8.607 8.607 8.704 -0.097 RESID 106 (H): HA 5.099 5.099 4.772 0.327 RESID 106 (H): CA 56.337 56.337 56.733 -0.396 RESID 106 (H): CB 29.845 29.845 31.606 -1.761 RESID 106 (H): H 9.275 9.275 8.604 0.671 RESID 107 (S): HA 4.984 4.984 4.613 0.371 RESID 107 (S): CA 58.758 58.758 57.562 1.196 RESID 107 (S): CB 67.454 67.454 65.885 1.569 RESID 107 (S): H 8.499 8.499 8.589 -0.090 RESID 108 (T): HA 4.884 4.884 4.676 0.208 RESID 108 (T): CA 62.078 62.078 61.052 1.026 RESID 108 (T): CB 70.692 70.692 69.278 1.414 RESID 108 (T): H 10.133 10.133 8.241 1.892 RESID 109 (A): HA 4.142 4.142 4.147 -0.005 RESID 109 (A): CA 56.112 56.112 54.792 1.320 RESID 109 (A): CB 18.161 18.161 18.561 -0.400 RESID 109 (A): H 9.023 9.023 8.412 0.611 RESID 110 (L): HA 4.214 4.214 4.169 0.045 RESID 110 (L): CA 58.030 58.030 57.507 0.523 RESID 110 (L): CB 41.126 41.126 42.091 -0.965 RESID 110 (L): H 8.186 8.186 7.972 0.214 RESID 111 (T): HA 4.072 4.072 3.977 0.095 RESID 111 (T): CA 66.640 66.640 66.641 -0.001 RESID 111 (T): CB 67.838 67.838 68.588 -0.750 RESID 111 (T): H 8.100 8.100 8.057 0.043 RESID 112 (A): HA 3.830 3.830 4.351 -0.521 RESID 112 (A): CA 56.145 56.145 52.857 3.288 RESID 112 (A): CB 17.510 17.510 18.558 -1.048 RESID 112 (A): H 7.431 7.431 7.424 0.007 RESID 113 (E): HA 4.080 4.080 4.460 -0.380 RESID 113 (E): CA 59.571 59.571 58.052 1.519 RESID 113 (E): CB 29.823 29.823 30.766 -0.943 RESID 113 (E): H 7.959 7.959 8.032 -0.073 RESID 114 (L): HA 4.059 4.059 4.245 -0.186 RESID 114 (L): CA 58.025 58.025 56.875 1.150 RESID 114 (L): CB 41.384 41.384 39.964 1.420 RESID 114 (L): H 8.502 8.502 7.975 0.527 RESID 115 (A): HA 4.081 4.081 4.126 -0.045 RESID 115 (A): CA 56.410 56.410 55.228 1.182 RESID 115 (A): CB 18.856 18.856 18.242 0.614 RESID 115 (A): H 8.825 8.825 7.972 0.853 RESID 116 (K): HA 4.341 4.341 4.373 -0.032 RESID 116 (K): CA 59.528 59.528 58.448 1.080 RESID 116 (K): CB 32.562 32.562 32.178 0.383 RESID 116 (K): H 7.623 7.623 7.725 -0.102 RESID 117 (K): HA 4.093 4.093 4.076 0.017 RESID 117 (K): CA 59.476 59.476 58.707 0.769 RESID 117 (K): CB 32.736 32.736 32.032 0.704 RESID 117 (K): H 8.064 8.064 7.668 0.396 RESID 118 (N): HA 4.885 4.885 4.729 0.156 RESID 118 (N): CA 53.574 53.574 53.401 0.173 RESID 118 (N): CB 39.801 39.801 39.710 0.091 RESID 118 (N): H 7.952 7.952 7.793 0.159 RESID 119 (G): CA 46.203 46.203 44.804 1.399 RESID 119 (G): H 7.761 7.761 7.477 0.284 RESID 120 (Y): HA 4.813 4.813 4.691 0.122 RESID 120 (Y): CA 57.818 57.818 57.516 0.302 RESID 120 (Y): CB 40.701 40.701 39.280 1.421 RESID 120 (Y): H 8.246 8.246 7.979 0.267 RESID 121 (E): HA 4.141 4.141 4.165 -0.024 RESID 121 (E): CA 57.223 57.223 56.453 0.770 RESID 121 (E): CB 30.552 30.552 30.448 0.104 RESID 121 (E): H 7.984 7.984 8.920 -0.936 RESID 122 (E): HA 4.383 4.383 4.681 -0.298 RESID 122 (E): CA 55.488 55.488 53.774 1.714 RESID 122 (E): CB 31.831 31.831 29.552 2.280 RESID 122 (E): H 8.252 8.252 8.615 -0.363 RESID 123 (P): HA 4.736 4.736 4.360 0.376 RESID 123 (P): CB 31.276 31.276 32.989 -1.714 RESID 124 (L): HA 3.992 3.992 3.974 0.018 RESID 124 (L): CA 58.045 58.045 56.175 1.871 RESID 124 (L): CB 44.224 44.224 41.988 2.236 RESID 124 (L): H 8.782 8.782 8.678 0.104 RESID 125 (G): CA 47.343 47.343 45.980 1.363 RESID 125 (G): H 7.380 7.380 8.286 -0.906 RESID 126 (D): HA 4.453 4.453 4.700 -0.247 RESID 126 (D): CA 54.623 54.623 53.992 0.631 RESID 126 (D): CB 40.482 40.482 40.869 -0.387 RESID 126 (D): H 9.730 9.730 8.087 1.643 RESID 127 (L): HA 4.394 4.394 4.757 -0.363 RESID 127 (L): CA 54.980 54.980 53.793 1.187 RESID 127 (L): CB 41.331 41.331 44.339 -3.008 RESID 127 (L): H 8.495 8.495 7.659 0.836 RESID 128 (Q): HA 4.523 4.523 4.545 -0.022 RESID 128 (Q): CA 54.631 54.631 55.471 -0.840 RESID 128 (Q): CB 29.933 29.933 29.819 0.114 RESID 128 (Q): H 7.918 7.918 8.495 -0.577 RESID 129 (T): HA 4.411 4.411 4.074 0.337 RESID 129 (T): CA 68.993 68.993 67.232 1.761 RESID 129 (T): CB 67.810 67.810 68.800 -0.990 RESID 129 (T): H 8.406 8.406 8.146 0.260 RESID 130 (V): HA 5.127 5.127 4.409 0.718 RESID 130 (V): CA 62.323 62.323 61.292 1.031 RESID 130 (V): CB 34.776 34.776 33.189 1.587 RESID 130 (V): H 7.544 7.544 7.829 -0.285 RESID 131 (T): HA 4.699 4.699 4.638 0.061 RESID 131 (T): CB 71.610 71.610 71.114 0.496 RESID 131 (T): H 8.658 8.658 8.420 0.238 RESID 132 (N): HA 5.386 5.386 4.956 0.430 RESID 132 (N): CA 53.824 53.824 52.519 1.305 RESID 132 (N): CB 41.101 41.101 40.205 0.896 RESID 132 (N): H 8.973 8.973 8.517 0.456 RESID 133 (L): HA 4.505 4.505 4.655 -0.150 RESID 133 (L): CA 53.926 53.926 53.190 0.736 RESID 133 (L): CB 45.807 45.807 44.571 1.236 RESID 133 (L): H 9.203 9.203 8.420 0.783 RESID 134 (K): HA 4.791 4.791 4.631 0.160 RESID 134 (K): CA 55.768 55.768 55.321 0.447 RESID 134 (K): CB 35.159 35.159 34.876 0.283 RESID 134 (K): H 8.014 8.014 7.805 0.209 RESID 135 (F): HA 4.815 4.815 4.626 0.189 RESID 135 (F): CA 55.734 55.734 56.802 -1.068 RESID 135 (F): CB 41.083 41.083 39.299 1.784 RESID 135 (F): H 8.700 8.700 8.752 -0.052 RESID 136 (G): CA 47.889 47.889 44.973 2.916 RESID 136 (G): H 8.844 8.844 8.223 0.621 RESID 137 (N): HA 4.710 4.710 4.362 0.348 RESID 137 (N): CB 38.567 38.567 38.415 0.152 RESID 138 (M): HA 5.112 5.112 4.756 0.356 RESID 138 (M): CA 55.276 55.276 53.922 1.354 RESID 138 (M): CB 34.375 34.375 34.058 0.317 RESID 138 (M): H 8.281 8.281 7.848 0.433 RESID 139 (K): HA 4.757 4.757 4.648 0.109 RESID 139 (K): CB 35.153 35.153 33.430 1.723 RESID 139 (K): H 7.912 7.912 8.516 -0.604 RESID 140 (V): HA 4.673 4.673 4.537 0.136 RESID 140 (V): CB 36.675 36.675 34.509 2.166 RESID 140 (V): H 8.641 8.641 7.968 0.673 RESID 141 (E): HA 5.797 5.797 5.217 0.580 RESID 141 (E): CA 54.443 54.443 54.368 0.075 RESID 141 (E): CB 34.480 34.480 33.396 1.084 RESID 141 (E): H 9.505 9.505 9.052 0.453 RESID 142 (T): HA 5.456 5.456 4.620 0.836 RESID 142 (T): CA 60.767 60.767 60.670 0.097 RESID 142 (T): CB 69.189 69.189 70.099 -0.910 RESID 142 (T): H 9.574 9.574 8.373 1.201 RESID 143 (F): HA 6.015 6.015 4.837 1.178 RESID 143 (F): CA 54.928 54.928 58.103 -3.175 RESID 143 (F): CB 43.210 43.210 41.969 1.240 RESID 143 (F): H 8.716 8.716 8.286 0.430 RESID 144 (Y): HA 5.259 5.259 4.730 0.529 RESID 144 (Y): CA 53.578 53.578 53.503 0.075 RESID 144 (Y): CB 38.782 38.782 39.044 -0.261 RESID 144 (Y): H 8.822 8.822 8.154 0.668 RESID 145 (P): HA 3.721 3.721 3.835 -0.114 RESID 145 (P): CA 62.689 62.689 62.717 -0.028 RESID 145 (P): CB 32.733 32.733 31.992 0.741 RESID 146 (G): CA 43.650 43.650 43.887 -0.237 RESID 147 (K): HA 4.046 4.046 4.492 -0.446 RESID 147 (K): CA 56.338 56.338 55.527 0.811 RESID 147 (K): CB 34.464 34.464 34.018 0.446 RESID 147 (K): H 7.888 7.888 8.097 -0.209 RESID 148 (G): CA 47.784 47.784 46.580 1.204 RESID 148 (G): H 7.902 7.902 8.162 -0.260 RESID 149 (H): HA 3.054 3.054 3.565 -0.511 RESID 149 (H): CA 59.464 59.464 57.937 1.527 RESID 149 (H): CB 27.613 27.613 30.146 -2.534 RESID 149 (H): H 6.713 6.713 7.880 -1.167 RESID 150 (T): HA 4.663 4.663 4.749 -0.086 RESID 150 (T): CB 73.401 73.401 71.881 1.520 RESID 150 (T): H 7.394 7.394 7.167 0.227 RESID 151 (E): HA 3.529 3.529 4.430 -0.901 RESID 151 (E): CA 58.556 58.556 58.001 0.555 RESID 151 (E): CB 30.848 30.848 29.965 0.883 RESID 151 (E): H 9.758 9.758 8.937 0.821 RESID 152 (D): HA 4.467 4.467 4.935 -0.468 RESID 152 (D): CA 53.927 53.927 53.074 0.853 RESID 152 (D): CB 42.095 42.095 41.937 0.158 RESID 152 (D): H 9.582 9.582 7.722 1.860 RESID 153 (N): HA 4.685 4.685 4.683 0.002 RESID 153 (N): CB 39.479 39.479 38.532 0.947 RESID 153 (N): H 6.489 6.489 7.754 -1.265 RESID 154 (I): HA 5.409 5.409 4.977 0.432 RESID 154 (I): CA 60.070 60.070 59.108 0.963 RESID 154 (I): CB 42.288 42.288 42.671 -0.383 RESID 154 (I): H 8.274 8.274 7.598 0.676 RESID 155 (V): HA 5.109 5.109 4.731 0.378 RESID 155 (V): CA 59.161 59.161 60.712 -1.551 RESID 155 (V): CB 33.993 33.993 33.949 0.044 RESID 155 (V): H 9.170 9.170 8.546 0.624 RESID 156 (V): HA 5.128 5.128 4.180 0.948 RESID 156 (V): CA 61.281 61.281 62.783 -1.502 RESID 156 (V): CB 35.034 35.034 32.132 2.902 RESID 156 (V): H 7.945 7.945 8.218 -0.273 RESID 157 (W): HA 5.538 5.538 5.332 0.206 RESID 157 (W): CA 54.631 54.631 55.367 -0.736 RESID 157 (W): CB 34.499 34.499 33.613 0.886 RESID 157 (W): H 10.210 10.210 9.360 0.850 RESID 158 (L): HA 5.175 5.175 4.695 0.480 RESID 158 (L): CA 50.707 50.707 51.259 -0.552 RESID 158 (L): CB 41.517 41.517 43.506 -1.989 RESID 158 (L): H 7.972 7.972 8.381 -0.409 RESID 159 (P): HA 3.677 3.677 4.118 -0.441 RESID 159 (P): CA 64.344 64.344 63.703 0.641 RESID 159 (P): CB 32.898 32.898 31.863 1.036 RESID 160 (Q): HA 3.935 3.935 3.895 0.040 RESID 160 (Q): CA 57.495 57.495 57.172 0.323 RESID 160 (Q): CB 28.617 28.617 28.803 -0.186 RESID 160 (Q): H 8.800 8.800 8.173 0.627 RESID 161 (Y): HA 4.698 4.698 4.555 0.143 RESID 161 (Y): CB 42.442 42.442 38.994 3.448 RESID 161 (Y): H 6.788 6.788 7.284 -0.496 RESID 162 (N): HA 3.369 3.369 3.659 -0.290 RESID 162 (N): CA 55.070 55.070 54.373 0.697 RESID 162 (N): CB 36.210 36.210 37.132 -0.922 RESID 162 (N): H 7.515 7.515 8.035 -0.520 RESID 163 (I): HA 4.525 4.525 4.470 0.055 RESID 163 (I): CA 60.702 60.702 61.191 -0.489 RESID 163 (I): CB 41.734 41.734 39.142 2.592 RESID 163 (I): H 6.222 6.222 7.260 -1.038 RESID 164 (L): HA 5.318 5.318 5.505 -0.187 RESID 164 (L): CA 52.946 52.946 53.136 -0.191 RESID 164 (L): CB 46.438 46.438 46.667 -0.229 RESID 164 (L): H 8.891 8.891 8.984 -0.093 RESID 165 (V): HA 4.307 4.307 4.608 -0.301 RESID 165 (V): CA 62.304 62.304 60.291 2.013 RESID 165 (V): CB 30.070 30.070 30.308 -0.238 RESID 165 (V): H 10.410 10.410 8.978 1.432 RESID 166 (G): CA 46.043 46.043 46.335 -0.292 RESID 166 (G): H 8.498 8.498 8.493 0.005 RESID 167 (G): CA 45.572 45.572 44.602 0.970 RESID 167 (G): H 7.850 7.850 8.130 -0.280 RESID 168 (C): HA 4.390 4.390 3.972 0.418 RESID 168 (C): CA 62.028 62.028 61.692 0.336 RESID 168 (C): CB 27.570 27.570 25.635 1.935 RESID 168 (C): H 8.294 8.294 8.510 -0.216 RESID 169 (L): HA 3.938 3.938 4.161 -0.223 RESID 169 (L): CA 56.617 56.617 57.624 -1.007 RESID 169 (L): CB 44.233 44.233 42.358 1.875 RESID 169 (L): H 6.691 6.691 7.793 -1.102 RESID 170 (V): HA 4.458 4.458 4.150 0.308 RESID 170 (V): CA 60.979 60.979 62.353 -1.374 RESID 170 (V): CB 34.100 34.100 30.852 3.248 RESID 170 (V): H 7.590 7.590 7.461 0.129 RESID 171 (K): H 8.497 8.497 8.223 0.274 RESID 172 (S): HA 4.545 4.545 4.787 -0.242 RESID 172 (S): CA 58.000 58.000 57.204 0.796 RESID 172 (S): CB 64.511 64.511 65.860 -1.349 RESID 172 (S): H 8.291 8.291 8.454 -0.163 RESID 173 (T): HA 3.161 3.161 4.071 -0.910 RESID 173 (T): CA 65.228 65.228 64.195 1.033 RESID 173 (T): CB 68.382 68.382 68.907 -0.525 RESID 173 (T): H 8.340 8.340 8.663 -0.323 RESID 174 (S): HA 4.307 4.307 4.165 0.142 RESID 174 (S): CA 59.126 59.126 58.845 0.281 RESID 174 (S): CB 63.675 63.675 62.966 0.709 RESID 174 (S): H 7.940 7.940 8.628 -0.688 RESID 175 (A): HA 4.521 4.521 4.433 0.088 RESID 175 (A): CA 52.975 52.975 52.391 0.584 RESID 175 (A): CB 19.955 19.955 19.653 0.302 RESID 175 (A): H 7.733 7.733 7.756 -0.023 RESID 176 (K): HA 4.581 4.581 4.377 0.204 RESID 176 (K): CA 55.233 55.233 56.486 -1.253 RESID 176 (K): CB 33.382 33.382 33.163 0.219 RESID 176 (K): H 8.903 8.903 8.557 0.346 RESID 177 (D): HA 4.684 4.684 4.745 -0.061 RESID 177 (D): CB 43.202 43.202 42.189 1.013 RESID 177 (D): H 7.858 7.858 7.329 0.529 RESID 178 (L): HA 3.985 3.985 4.081 -0.096 RESID 178 (L): CA 56.328 56.328 56.538 -0.210 RESID 178 (L): CB 42.563 42.563 41.969 0.594 RESID 178 (L): H 8.430 8.430 8.540 -0.110 RESID 179 (G): CA 45.711 45.711 44.895 0.816 RESID 179 (G): H 8.880 8.880 8.045 0.835 RESID 180 (N): HA 4.772 4.772 4.513 0.259 RESID 180 (N): CA 54.360 54.360 53.515 0.845 RESID 180 (N): CB 38.302 38.302 39.100 -0.798 RESID 181 (V): HA 4.706 4.706 4.475 0.231 RESID 181 (V): CB 31.764 31.764 31.890 -0.126 RESID 181 (V): H 8.776 8.776 8.126 0.650 RESID 182 (A): HA 4.138 4.138 4.089 0.049 RESID 182 (A): CA 56.081 56.081 54.387 1.694 RESID 182 (A): CB 18.661 18.661 18.565 0.096 RESID 182 (A): H 8.170 8.170 8.103 0.067 RESID 183 (D): HA 4.941 4.941 4.621 0.320 RESID 183 (D): CA 53.039 53.039 53.473 -0.434 RESID 183 (D): CB 42.226 42.226 40.546 1.680 RESID 183 (D): H 7.837 7.837 8.357 -0.520 RESID 184 (A): HA 4.356 4.356 4.266 0.090 RESID 184 (A): CA 51.689 51.689 50.857 0.832 RESID 184 (A): CB 22.565 22.565 21.495 1.070 RESID 184 (A): H 6.954 6.954 7.006 -0.052 RESID 185 (Y): HA 4.599 4.599 4.746 -0.147 RESID 185 (Y): CA 57.120 57.120 57.323 -0.203 RESID 185 (Y): CB 38.673 38.673 37.117 1.556 RESID 185 (Y): H 8.883 8.883 8.611 0.272 RESID 186 (V): HA 4.099 4.099 3.941 0.158 RESID 186 (V): CA 67.481 67.481 66.213 1.268 RESID 186 (V): CB 31.929 31.929 31.765 0.164 RESID 186 (V): H 8.659 8.659 8.251 0.408 RESID 187 (N): HA 4.780 4.780 4.609 0.171 RESID 187 (N): CA 55.924 55.924 55.344 0.580 RESID 187 (N): CB 38.271 38.271 38.552 -0.281 RESID 187 (N): H 8.861 8.861 8.597 0.264 RESID 188 (E): HA 4.504 4.504 4.524 -0.020 RESID 188 (E): CA 58.248 58.248 56.880 1.368 RESID 188 (E): CB 31.277 31.277 30.290 0.987 RESID 188 (E): H 7.894 7.894 8.088 -0.194 RESID 189 (W): HA 4.717 4.717 4.514 0.203 RESID 189 (W): CB 31.079 31.079 29.317 1.762 RESID 189 (W): H 7.922 7.922 8.494 -0.572 RESID 190 (S): HA 4.002 4.002 4.123 -0.121 RESID 190 (S): CA 62.411 62.411 61.456 0.955 RESID 190 (S): CB 62.212 62.212 62.642 -0.430 RESID 190 (S): H 8.582 8.582 8.045 0.537 RESID 191 (T): HA 4.016 4.016 4.216 -0.200 RESID 191 (T): CA 66.619 66.619 65.973 0.646 RESID 191 (T): CB 68.763 68.763 68.608 0.155 RESID 191 (T): H 7.603 7.603 8.156 -0.553 RESID 192 (S): HA 4.230 4.230 4.190 0.040 RESID 192 (S): CA 62.522 62.522 60.912 1.610 RESID 192 (S): CB 62.300 62.300 63.142 -0.842 RESID 192 (S): H 8.461 8.461 8.085 0.376 RESID 193 (I): HA 3.731 3.731 3.892 -0.161 RESID 193 (I): CA 64.669 64.669 62.980 1.688 RESID 193 (I): CB 36.122 36.122 36.412 -0.290 RESID 193 (I): H 8.164 8.164 8.362 -0.198 RESID 194 (E): HA 4.049 4.049 4.053 -0.004 RESID 194 (E): CA 60.830 60.830 59.444 1.387 RESID 194 (E): CB 29.302 29.302 28.976 0.326 RESID 194 (E): H 8.631 8.631 7.917 0.714 RESID 195 (N): HA 4.542 4.542 4.718 -0.176 RESID 195 (N): CA 55.906 55.906 55.053 0.853 RESID 195 (N): CB 37.672 37.672 38.770 -1.099 RESID 195 (N): H 8.655 8.655 7.658 0.997 RESID 196 (V): HA 3.591 3.591 4.069 -0.478 RESID 196 (V): CA 67.745 67.745 65.038 2.707 RESID 196 (V): CB 31.762 31.762 31.974 -0.212 RESID 196 (V): H 7.733 7.733 7.834 -0.101 RESID 197 (L): HA 4.000 4.000 4.796 -0.796 RESID 197 (L): CA 57.727 57.727 55.653 2.074 RESID 197 (L): CB 42.667 42.667 41.685 0.982 RESID 197 (L): H 8.166 8.166 7.324 0.842 RESID 198 (K): HA 3.946 3.946 4.346 -0.400 RESID 198 (K): CA 58.239 58.239 57.494 0.745 RESID 198 (K): CB 33.405 33.405 32.896 0.509 RESID 198 (K): H 8.015 8.015 7.512 0.503 RESID 199 (R): HA 3.613 3.613 4.357 -0.744 RESID 199 (R): CA 58.809 58.809 57.934 0.875 RESID 199 (R): CB 30.691 30.691 32.375 -1.684 RESID 199 (R): H 7.088 7.088 7.601 -0.513 RESID 200 (Y): HA 4.414 4.414 4.223 0.191 RESID 200 (Y): CA 55.158 55.158 56.413 -1.255 RESID 200 (Y): CB 36.936 36.936 37.479 -0.543 RESID 200 (Y): H 7.236 7.236 7.615 -0.379 RESID 201 (R): HA 4.256 4.256 4.057 0.199 RESID 201 (R): CA 57.356 57.356 57.767 -0.411 RESID 201 (R): CB 30.966 30.966 29.706 1.260 RESID 201 (R): H 7.847 7.847 7.958 -0.111 RESID 202 (N): HA 4.965 4.965 4.574 0.391 RESID 202 (N): CA 52.781 52.781 54.228 -1.448 RESID 202 (N): CB 38.880 38.880 37.698 1.182 RESID 202 (N): H 8.518 8.518 8.296 0.222 RESID 203 (I): HA 4.075 4.075 4.650 -0.575 RESID 203 (I): CA 63.082 63.082 60.758 2.324 RESID 203 (I): CB 41.373 41.373 41.279 0.094 RESID 203 (I): H 8.216 8.216 7.915 0.301 RESID 204 (N): HA 5.117 5.117 4.697 0.420 RESID 204 (N): CA 54.624 54.624 54.489 0.135 RESID 204 (N): CB 40.022 40.022 40.318 -0.296 RESID 204 (N): H 9.379 9.379 9.094 0.285 RESID 205 (A): HA 4.989 4.989 4.734 0.255 RESID 205 (A): CA 51.751 51.751 51.995 -0.244 RESID 205 (A): CB 22.065 22.065 21.207 0.858 RESID 205 (A): H 7.410 7.410 7.513 -0.103 RESID 206 (V): HA 5.295 5.295 4.981 0.314 RESID 206 (V): CA 60.433 60.433 61.088 -0.655 RESID 206 (V): CB 34.781 34.781 34.289 0.492 RESID 206 (V): H 8.749 8.749 8.643 0.106 RESID 207 (V): HA 4.614 4.614 4.536 0.078 RESID 207 (V): CB 34.005 34.005 32.806 1.199 RESID 207 (V): H 8.957 8.957 8.929 0.028 RESID 208 (P): HA 4.833 4.833 4.634 0.199 RESID 208 (P): CA 62.246 62.246 62.633 -0.387 RESID 208 (P): CB 32.790 32.790 32.591 0.199 RESID 209 (G): CA 47.562 47.562 45.386 2.176 RESID 209 (G): H 7.194 7.194 8.236 -1.042 RESID 210 (H): HA 4.567 4.567 4.643 -0.076 RESID 210 (H): CA 55.305 55.305 55.783 -0.478 RESID 210 (H): CB 31.061 31.061 32.417 -1.356 RESID 210 (H): H 7.725 7.725 7.419 0.306 RESID 211 (G): CA 44.100 44.100 45.328 -1.228 RESID 211 (G): H 9.240 9.240 8.451 0.789 RESID 212 (E): HA 4.255 4.255 4.592 -0.337 RESID 212 (E): CA 57.416 57.416 54.696 2.720 RESID 212 (E): CB 30.621 30.621 32.432 -1.811 RESID 212 (E): H 8.272 8.272 8.125 0.147 RESID 213 (V): HA 3.916 3.916 4.273 -0.357 RESID 213 (V): CA 64.124 64.124 62.791 1.333 RESID 213 (V): CB 32.553 32.553 32.319 0.234 RESID 213 (V): H 8.336 8.336 8.283 0.053 RESID 214 (G): CA 46.137 46.137 45.856 0.281 RESID 214 (G): H 8.127 8.127 8.898 -0.771 RESID 215 (D): HA 4.916 4.916 4.721 0.195 RESID 215 (D): CA 52.956 52.956 53.461 -0.505 RESID 215 (D): CB 41.904 41.904 41.460 0.444 RESID 215 (D): H 8.396 8.396 7.708 0.688 RESID 216 (K): HA 3.964 3.964 4.129 -0.165 RESID 216 (K): CA 60.209 60.209 58.922 1.287 RESID 216 (K): CB 32.629 32.629 31.946 0.683 RESID 216 (K): H 8.658 8.658 8.769 -0.111 RESID 217 (G): CA 47.400 47.400 46.721 0.679 RESID 217 (G): H 9.270 9.270 7.840 1.430 RESID 218 (L): HA 4.278 4.278 4.226 0.052 RESID 218 (L): CA 59.919 59.919 57.038 2.881 RESID 218 (L): CB 41.844 41.844 41.820 0.024 RESID 218 (L): H 8.500 8.500 7.778 0.722 RESID 219 (L): HA 4.052 4.052 4.106 -0.054 RESID 219 (L): CA 60.061 60.061 58.717 1.344 RESID 219 (L): CB 40.768 40.768 41.950 -1.182 RESID 219 (L): H 8.055 8.055 7.848 0.207 RESID 220 (L): HA 4.098 4.098 3.985 0.113 RESID 220 (L): CA 58.225 58.225 58.038 0.187 RESID 220 (L): CB 40.447 40.447 40.930 -0.483 RESID 220 (L): H 6.978 6.978 7.505 -0.527 RESID 221 (H): HA 4.525 4.525 4.341 0.184 RESID 221 (H): CA 58.983 58.983 59.273 -0.290 RESID 221 (H): CB 30.038 30.038 29.223 0.815 RESID 221 (H): H 8.833 8.833 7.845 0.988 RESID 222 (T): HA 4.457 4.457 3.710 0.747 RESID 222 (T): CA 68.959 68.959 66.478 2.481 RESID 222 (T): CB 68.872 68.872 68.499 0.373 RESID 222 (T): H 7.693 7.693 7.755 -0.062 RESID 223 (L): HA 3.916 3.916 4.025 -0.109 RESID 223 (L): CA 58.587 58.587 57.714 0.873 RESID 223 (L): CB 41.673 41.673 41.662 0.011 RESID 223 (L): H 7.479 7.479 7.829 -0.350 RESID 224 (D): HA 4.359 4.359 4.593 -0.234 RESID 224 (D): CA 57.672 57.672 55.694 1.978 RESID 224 (D): CB 40.495 40.495 41.499 -1.004 RESID 224 (D): H 7.707 7.707 7.767 -0.060 RESID 225 (L): HA 3.991 3.991 4.439 -0.448 RESID 225 (L): CA 56.484 56.484 54.291 2.192 RESID 225 (L): CB 42.498 42.498 43.059 -0.561 RESID 225 (L): H 7.405 7.405 7.663 -0.258 RESID 226 (L): HA 4.055 4.055 4.492 -0.437 RESID 226 (L): CA 55.487 55.487 54.419 1.068 RESID 226 (L): CB 43.958 43.958 42.305 1.653 RESID 226 (L): H 7.078 7.078 7.601 -0.523 N HA C CA CB H RESID 4 (V): ----- 0.129 ----- -1.158 0.483 0.049 RESID 5 (E): ----- -0.247 ----- 0.618 0.420 0.020 RESID 6 (K): ----- -0.290 ----- 0.430 -0.318 -0.268 RESID 7 (T): ----- -0.149 ----- 1.349 0.806 -0.042 RESID 8 (V): ----- 0.868 ----- -2.373 2.686 0.304 RESID 9 (I): ----- 0.165 ----- -0.101 2.470 0.079 RESID 10 (K): ----- 0.529 ----- -0.030 3.496 0.129 RESID 11 (N): ----- 0.257 ----- -1.091 -0.935 0.249 RESID 12 (E): ----- 0.094 ----- 1.617 0.466 0.193 RESID 13 (T): ----- 0.204 ----- -1.180 0.494 -0.475 RESID 14 (G): ----- ----- ----- 0.790 ----- -0.522 RESID 15 (T): ----- -0.051 ----- -1.905 0.580 0.237 RESID 16 (I): ----- 0.361 ----- 0.956 3.309 -0.421 RESID 17 (S): ----- -0.023 ----- 0.322 1.211 0.806 RESID 18 (I): ----- 0.925 ----- -0.698 0.640 0.475 RESID 19 (S): ----- 0.915 ----- 0.230 1.603 1.116 RESID 20 (Q): ----- -0.168 ----- 2.956 2.053 -0.197 RESID 21 (L): ----- 0.585 ----- -0.225 0.802 0.241 RESID 22 (N): ----- -0.139 ----- -0.133 0.027 0.914 RESID 23 (K): ----- -0.713 ----- 3.897 -1.655 ----- RESID 24 (N): ----- 0.259 ----- 1.402 -0.519 0.464 RESID 25 (V): ----- -0.366 ----- 1.448 -0.786 0.055 RESID 26 (W): ----- -0.085 ----- 0.022 -1.972 0.025 RESID 27 (V): ----- 0.224 ----- 1.300 1.546 1.307 RESID 28 (H): ----- 0.794 ----- -0.956 3.333 -0.154 RESID 29 (T): ----- 1.326 ----- 0.048 3.455 0.512 RESID 30 (E): ----- 1.355 ----- -0.807 2.978 0.646 RESID 31 (L): ----- 0.014 ----- ----- 0.761 0.724 RESID 32 (G): ----- ----- ----- -0.590 ----- -0.421 RESID 33 (S): ----- -0.042 ----- -0.525 -0.228 -0.226 RESID 34 (F): ----- -0.115 ----- ----- 0.080 -0.430 RESID 35 (N): ----- 0.066 ----- 0.320 0.788 ----- RESID 36 (G): ----- ----- ----- 0.700 ----- -0.042 RESID 37 (E): ----- 0.102 ----- 0.096 -0.489 0.261 RESID 38 (A): ----- 0.513 ----- -1.103 -0.183 -0.173 RESID 39 (V): ----- 0.270 ----- 0.320 2.538 0.572 RESID 40 (P): ----- 0.630 ----- -0.117 1.370 ----- RESID 41 (S): ----- -0.196 ----- ----- 0.288 -0.337 RESID 42 (N): ----- 1.848 ----- -1.029 3.504 0.652 RESID 43 (G): ----- ----- ----- -0.583 ----- 0.807 RESID 44 (L): ----- 0.665 ----- -2.127 3.450 1.049 RESID 45 (V): ----- -0.369 ----- 1.555 1.669 0.986 RESID 46 (L): ----- 0.402 ----- -0.549 0.022 0.710 RESID 47 (N): ----- -0.191 ----- ----- -0.180 0.332 RESID 48 (T): ----- 0.494 ----- -0.500 0.185 -0.298 RESID 49 (S): ----- -0.335 ----- 1.186 -0.484 ----- RESID 50 (K): ----- 0.214 ----- ----- -0.072 0.412 RESID 51 (G): ----- ----- ----- 0.200 ----- -0.318 RESID 52 (L): ----- 0.679 ----- -1.593 1.234 0.819 RESID 53 (V): ----- -0.132 ----- 0.146 -0.316 0.924 RESID 54 (L): ----- 0.561 ----- -0.835 -0.962 0.772 RESID 55 (V): ----- 0.386 ----- 0.353 0.196 0.627 RESID 56 (D): ----- 0.380 ----- ----- 1.242 0.831 RESID 57 (S): ----- -0.090 ----- -3.549 1.843 -0.063 RESID 58 (S): ----- -0.082 ----- 0.938 -0.096 -0.321 RESID 59 (W): ----- -0.576 ----- -0.924 1.389 -1.275 RESID 60 (D): ----- -0.597 ----- -0.550 -1.717 -0.527 RESID 61 (D): ----- 0.338 ----- 1.463 1.805 -0.246 RESID 62 (K): ----- -0.078 ----- 1.459 0.236 -0.121 RESID 63 (L): ----- -0.062 ----- 0.910 1.777 1.739 RESID 64 (T): ----- 0.411 ----- 1.486 0.048 -0.836 RESID 65 (K): ----- -0.229 ----- 1.173 0.333 0.487 RESID 66 (E): ----- -0.086 ----- ----- 0.194 -0.376 RESID 67 (L): ----- -0.291 ----- 2.140 -1.167 0.968 RESID 68 (I): ----- -0.779 ----- 2.126 -0.683 0.363 RESID 69 (E): ----- -0.186 ----- 1.684 0.078 -0.032 RESID 70 (M): ----- -0.702 ----- 2.467 -0.340 0.823 RESID 71 (V): ----- -0.211 ----- -0.625 -0.192 0.914 RESID 72 (E): ----- 0.060 ----- 2.271 -0.040 0.829 RESID 74 (K): ----- -0.183 ----- 0.171 -0.808 -0.153 RESID 75 (F): ----- 0.032 ----- 0.229 -0.309 0.238 RESID 76 (Q): ----- 0.040 ----- -0.408 -0.298 -0.632 RESID 77 (K): ----- -0.078 ----- 0.669 2.954 -0.080 RESID 78 (R): ----- -0.081 ----- -0.740 0.665 -0.421 RESID 79 (V): ----- 0.477 ----- -0.323 0.712 1.490 RESID 80 (T): ----- -0.081 ----- 1.379 -0.818 0.927 RESID 81 (D): ----- 0.387 ----- -0.360 4.428 -0.296 RESID 82 (V): ----- 1.161 ----- -1.792 0.470 0.704 RESID 83 (I): ----- -0.042 ----- -0.017 2.002 0.449 RESID 84 (I): ----- 0.297 ----- -0.000 0.223 0.024 RESID 85 (T): ----- 0.255 ----- 1.298 0.513 2.541 RESID 86 (H): ----- -0.169 ----- ----- -3.513 ----- RESID 87 (A): ----- 0.053 ----- 0.152 -0.302 0.334 RESID 88 (H): ----- 0.796 ----- -2.707 2.384 -1.601 RESID 89 (A): ----- -0.320 ----- 1.244 0.635 ----- RESID 90 (D): ----- -1.020 ----- 1.883 -4.985 0.061 RESID 91 (R): ----- -0.470 ----- -0.158 1.701 -1.203 RESID 92 (I): ----- -0.439 ----- 0.698 6.655 0.006 RESID 93 (G): ----- ----- ----- 0.045 ----- 0.530 RESID 94 (G): ----- ----- ----- 0.573 ----- -0.369 RESID 95 (I): ----- 0.197 ----- -0.101 0.168 -0.001 RESID 96 (K): ----- -0.088 ----- 2.156 -0.175 0.746 RESID 97 (T): ----- -0.411 ----- 2.741 -0.691 -0.027 RESID 98 (L): ----- -0.300 ----- 0.550 -1.486 0.216 RESID 99 (K): ----- -0.249 ----- ----- ----- -0.026 RESID 100 (E): ----- -0.310 ----- 2.208 -1.208 0.928 RESID 101 (R): ----- 0.108 ----- -1.727 0.564 -0.418 RESID 102 (G): ----- ----- ----- 2.006 ----- 0.062 RESID 103 (I): ----- -0.590 ----- 1.405 -0.160 -0.115 RESID 104 (K): ----- -0.272 ----- 1.506 0.781 -1.048 RESID 105 (A): ----- -0.122 ----- -1.000 -1.359 -0.097 RESID 106 (H): ----- 0.327 ----- -0.396 -1.761 0.671 RESID 107 (S): ----- 0.371 ----- 1.196 1.569 -0.090 RESID 108 (T): ----- 0.208 ----- 1.026 1.414 1.892 RESID 109 (A): ----- -0.005 ----- 1.320 -0.400 0.611 RESID 110 (L): ----- 0.045 ----- 0.523 -0.965 0.214 RESID 111 (T): ----- 0.095 ----- -0.001 -0.750 0.043 RESID 112 (A): ----- -0.521 ----- 3.288 -1.048 0.007 RESID 113 (E): ----- -0.380 ----- 1.519 -0.943 -0.073 RESID 114 (L): ----- -0.186 ----- 1.150 1.420 0.527 RESID 115 (A): ----- -0.045 ----- 1.182 0.614 0.853 RESID 116 (K): ----- -0.032 ----- 1.080 0.383 -0.102 RESID 117 (K): ----- 0.017 ----- 0.769 0.704 0.396 RESID 118 (N): ----- 0.156 ----- 0.173 0.091 0.159 RESID 119 (G): ----- ----- ----- 1.399 ----- 0.284 RESID 120 (Y): ----- 0.122 ----- 0.302 1.421 0.267 RESID 121 (E): ----- -0.024 ----- 0.770 0.104 -0.936 RESID 122 (E): ----- -0.298 ----- 1.714 2.280 -0.363 RESID 123 (P): ----- 0.376 ----- ----- -1.714 ----- RESID 124 (L): ----- 0.018 ----- 1.871 2.236 0.104 RESID 125 (G): ----- ----- ----- 1.363 ----- -0.906 RESID 126 (D): ----- -0.247 ----- 0.631 -0.387 1.643 RESID 127 (L): ----- -0.363 ----- 1.187 -3.008 0.836 RESID 128 (Q): ----- -0.022 ----- -0.840 0.114 -0.577 RESID 129 (T): ----- 0.337 ----- 1.761 -0.990 0.260 RESID 130 (V): ----- 0.718 ----- 1.031 1.587 -0.285 RESID 131 (T): ----- 0.061 ----- ----- 0.496 0.238 RESID 132 (N): ----- 0.430 ----- 1.305 0.896 0.456 RESID 133 (L): ----- -0.150 ----- 0.736 1.236 0.783 RESID 134 (K): ----- 0.160 ----- 0.447 0.283 0.209 RESID 135 (F): ----- 0.189 ----- -1.068 1.784 -0.052 RESID 136 (G): ----- ----- ----- 2.916 ----- 0.621 RESID 137 (N): ----- 0.348 ----- ----- 0.152 ----- RESID 138 (M): ----- 0.356 ----- 1.354 0.317 0.433 RESID 139 (K): ----- 0.109 ----- ----- 1.723 -0.604 RESID 140 (V): ----- 0.136 ----- ----- 2.166 0.673 RESID 141 (E): ----- 0.580 ----- 0.075 1.084 0.453 RESID 142 (T): ----- 0.836 ----- 0.097 -0.910 1.201 RESID 143 (F): ----- 1.178 ----- -3.175 1.240 0.430 RESID 144 (Y): ----- 0.529 ----- 0.075 -0.261 0.668 RESID 145 (P): ----- -0.114 ----- -0.028 0.741 ----- RESID 146 (G): ----- ----- ----- -0.237 ----- ----- RESID 147 (K): ----- -0.446 ----- 0.811 0.446 -0.209 RESID 148 (G): ----- ----- ----- 1.204 ----- -0.260 RESID 149 (H): ----- -0.511 ----- 1.527 -2.534 -1.167 RESID 150 (T): ----- -0.086 ----- ----- 1.520 0.227 RESID 151 (E): ----- -0.901 ----- 0.555 0.883 0.821 RESID 152 (D): ----- -0.468 ----- 0.853 0.158 1.860 RESID 153 (N): ----- 0.002 ----- ----- 0.947 -1.265 RESID 154 (I): ----- 0.432 ----- 0.963 -0.383 0.676 RESID 155 (V): ----- 0.378 ----- -1.551 0.044 0.624 RESID 156 (V): ----- 0.948 ----- -1.502 2.902 -0.273 RESID 157 (W): ----- 0.206 ----- -0.736 0.886 0.850 RESID 158 (L): ----- 0.480 ----- -0.552 -1.989 -0.409 RESID 159 (P): ----- -0.441 ----- 0.641 1.036 ----- RESID 160 (Q): ----- 0.040 ----- 0.323 -0.186 0.627 RESID 161 (Y): ----- 0.143 ----- ----- 3.448 -0.496 RESID 162 (N): ----- -0.290 ----- 0.697 -0.922 -0.520 RESID 163 (I): ----- 0.055 ----- -0.489 2.592 -1.038 RESID 164 (L): ----- -0.187 ----- -0.191 -0.229 -0.093 RESID 165 (V): ----- -0.301 ----- 2.013 -0.238 1.432 RESID 166 (G): ----- ----- ----- -0.292 ----- 0.005 RESID 167 (G): ----- ----- ----- 0.970 ----- -0.280 RESID 168 (C): ----- 0.418 ----- 0.336 1.935 -0.216 RESID 169 (L): ----- -0.223 ----- -1.007 1.875 -1.102 RESID 170 (V): ----- 0.308 ----- -1.374 3.248 0.129 RESID 171 (K): ----- ----- ----- ----- ----- 0.274 RESID 172 (S): ----- -0.242 ----- 0.796 -1.349 -0.163 RESID 173 (T): ----- -0.910 ----- 1.033 -0.525 -0.323 RESID 174 (S): ----- 0.142 ----- 0.281 0.709 -0.688 RESID 175 (A): ----- 0.088 ----- 0.584 0.302 -0.023 RESID 176 (K): ----- 0.204 ----- -1.253 0.219 0.346 RESID 177 (D): ----- -0.061 ----- ----- 1.013 0.529 RESID 178 (L): ----- -0.096 ----- -0.210 0.594 -0.110 RESID 179 (G): ----- ----- ----- 0.816 ----- 0.835 RESID 180 (N): ----- 0.259 ----- 0.845 -0.798 ----- RESID 181 (V): ----- 0.231 ----- ----- -0.126 0.650 RESID 182 (A): ----- 0.049 ----- 1.694 0.096 0.067 RESID 183 (D): ----- 0.320 ----- -0.434 1.680 -0.520 RESID 184 (A): ----- 0.090 ----- 0.832 1.070 -0.052 RESID 185 (Y): ----- -0.147 ----- -0.203 1.556 0.272 RESID 186 (V): ----- 0.158 ----- 1.268 0.164 0.408 RESID 187 (N): ----- 0.171 ----- 0.580 -0.281 0.264 RESID 188 (E): ----- -0.020 ----- 1.368 0.987 -0.194 RESID 189 (W): ----- 0.203 ----- ----- 1.762 -0.572 RESID 190 (S): ----- -0.121 ----- 0.955 -0.430 0.537 RESID 191 (T): ----- -0.200 ----- 0.646 0.155 -0.553 RESID 192 (S): ----- 0.040 ----- 1.610 -0.842 0.376 RESID 193 (I): ----- -0.161 ----- 1.688 -0.290 -0.198 RESID 194 (E): ----- -0.004 ----- 1.387 0.326 0.714 RESID 195 (N): ----- -0.176 ----- 0.853 -1.099 0.997 RESID 196 (V): ----- -0.478 ----- 2.707 -0.212 -0.101 RESID 197 (L): ----- -0.796 ----- 2.074 0.982 0.842 RESID 198 (K): ----- -0.400 ----- 0.745 0.509 0.503 RESID 199 (R): ----- -0.744 ----- 0.875 -1.684 -0.513 RESID 200 (Y): ----- 0.191 ----- -1.255 -0.543 -0.379 RESID 201 (R): ----- 0.199 ----- -0.411 1.260 -0.111 RESID 202 (N): ----- 0.391 ----- -1.448 1.182 0.222 RESID 203 (I): ----- -0.575 ----- 2.324 0.094 0.301 RESID 204 (N): ----- 0.420 ----- 0.135 -0.296 0.285 RESID 205 (A): ----- 0.255 ----- -0.244 0.858 -0.103 RESID 206 (V): ----- 0.314 ----- -0.655 0.492 0.106 RESID 207 (V): ----- 0.078 ----- ----- 1.199 0.028 RESID 208 (P): ----- 0.199 ----- -0.387 0.199 ----- RESID 209 (G): ----- ----- ----- 2.176 ----- -1.042 RESID 210 (H): ----- -0.076 ----- -0.478 -1.356 0.306 RESID 211 (G): ----- ----- ----- -1.228 ----- 0.789 RESID 212 (E): ----- -0.337 ----- 2.720 -1.811 0.147 RESID 213 (V): ----- -0.357 ----- 1.333 0.234 0.053 RESID 214 (G): ----- ----- ----- 0.281 ----- -0.771 RESID 215 (D): ----- 0.195 ----- -0.505 0.444 0.688 RESID 216 (K): ----- -0.165 ----- 1.287 0.683 -0.111 RESID 217 (G): ----- ----- ----- 0.679 ----- 1.430 RESID 218 (L): ----- 0.052 ----- 2.881 0.024 0.722 RESID 219 (L): ----- -0.054 ----- 1.344 -1.182 0.207 RESID 220 (L): ----- 0.113 ----- 0.187 -0.483 -0.527 RESID 221 (H): ----- 0.184 ----- -0.290 0.815 0.988 RESID 222 (T): ----- 0.747 ----- 2.481 0.373 -0.062 RESID 223 (L): ----- -0.109 ----- 0.873 0.011 -0.350 RESID 224 (D): ----- -0.234 ----- 1.978 -1.004 -0.060 RESID 225 (L): ----- -0.448 ----- 2.192 -0.561 -0.258 RESID 226 (L): ----- -0.437 ----- 1.068 1.653 -0.523 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 242 Average Difference: -0.063 +/- 0.455 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: 1.303 ppm Count: 201 Average Difference: -0.469 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 201 Average Difference: -0.444 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 209 Average Difference: -0.170 +/- 0.628 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.624 -0.246 RESID 3 (K): CA 56.704 56.704 55.748 0.956 RESID 3 (K): CB 33.587 33.587 34.746 -1.159 RESID 4 (V): HA 4.166 4.166 4.523 -0.357 RESID 4 (V): CA 62.414 62.414 61.526 0.888 RESID 4 (V): CB 33.042 33.042 32.600 0.442 RESID 4 (V): H 8.207 8.207 8.315 -0.108 RESID 5 (E): HA 4.383 4.383 4.539 -0.156 RESID 5 (E): CA 56.474 56.474 56.035 0.439 RESID 5 (E): CB 30.900 30.900 32.203 -1.304 RESID 5 (E): H 8.496 8.496 8.376 0.120 RESID 6 (K): HA 4.445 4.445 4.480 -0.035 RESID 6 (K): CA 56.320 56.320 55.896 0.424 RESID 6 (K): CB 33.430 33.430 32.999 0.431 RESID 6 (K): H 8.362 8.362 8.541 -0.179 RESID 7 (T): HA 4.306 4.306 4.133 0.173 RESID 7 (T): CA 63.537 63.537 64.026 -0.489 RESID 7 (T): CB 69.805 69.805 68.355 1.450 RESID 7 (T): H 8.335 8.335 8.375 -0.040 RESID 8 (V): HA 5.140 5.140 4.525 0.615 RESID 8 (V): CA 61.566 61.566 61.996 -0.430 RESID 8 (V): CB 35.132 35.132 32.837 2.295 RESID 8 (V): H 8.098 8.098 7.594 0.504 RESID 9 (I): HA 4.495 4.495 4.385 0.110 RESID 9 (I): CA 60.651 60.651 60.627 0.025 RESID 9 (I): CB 40.509 40.509 39.002 1.507 RESID 9 (I): H 9.300 9.300 8.532 0.768 RESID 10 (K): HA 5.588 5.588 5.311 0.277 RESID 10 (K): CA 54.756 54.756 54.915 -0.159 RESID 10 (K): CB 37.276 37.276 33.822 3.454 RESID 10 (K): H 8.561 8.561 8.358 0.203 RESID 11 (N): HA 4.809 4.809 4.520 0.289 RESID 11 (N): CA 51.953 51.953 52.484 -0.531 RESID 11 (N): CB 37.993 37.993 38.962 -0.969 RESID 11 (N): H 8.456 8.456 8.043 0.413 RESID 12 (E): HA 4.081 4.081 4.031 0.050 RESID 12 (E): CA 60.495 60.495 58.849 1.646 RESID 12 (E): CB 29.771 29.771 29.206 0.565 RESID 12 (E): H 8.941 8.941 8.773 0.168 RESID 13 (T): HA 4.334 4.334 4.174 0.160 RESID 13 (T): CA 61.759 61.759 62.812 -1.053 RESID 13 (T): CB 69.748 69.748 69.139 0.609 RESID 13 (T): H 7.430 7.430 7.765 -0.335 RESID 14 (G): CA 46.433 46.433 45.542 0.891 RESID 14 (G): H 7.677 7.677 8.459 -0.782 RESID 15 (T): HA 4.211 4.211 4.279 -0.068 RESID 15 (T): CA 63.409 63.409 66.466 -3.057 RESID 15 (T): CB 70.287 70.287 69.692 0.595 RESID 15 (T): H 8.167 8.167 7.725 0.442 RESID 16 (I): HA 5.053 5.053 4.728 0.325 RESID 16 (I): CA 61.456 61.456 60.454 1.002 RESID 16 (I): CB 41.838 41.838 39.261 2.577 RESID 16 (I): H 7.895 7.895 8.288 -0.393 RESID 17 (S): HA 5.598 5.598 5.466 0.132 RESID 17 (S): CA 56.590 56.590 56.650 -0.060 RESID 17 (S): CB 66.972 66.972 65.907 1.065 RESID 17 (S): H 9.156 9.156 8.361 0.795 RESID 18 (I): HA 5.890 5.890 4.963 0.927 RESID 18 (I): CA 59.634 59.634 60.081 -0.447 RESID 18 (I): CB 41.010 41.010 40.249 0.761 RESID 18 (I): H 9.435 9.435 8.640 0.795 RESID 19 (S): HA 5.660 5.660 4.737 0.923 RESID 19 (S): CA 56.536 56.536 56.650 -0.114 RESID 19 (S): CB 65.969 65.969 64.668 1.301 RESID 19 (S): H 9.409 9.409 8.229 1.180 RESID 20 (Q): HA 2.935 2.935 3.195 -0.260 RESID 20 (Q): CA 58.551 58.551 55.560 2.991 RESID 20 (Q): CB 29.128 29.128 26.996 2.132 RESID 20 (Q): H 8.327 8.327 8.475 -0.148 RESID 21 (L): HA 4.499 4.499 3.926 0.573 RESID 21 (L): CA 56.534 56.534 56.684 -0.150 RESID 21 (L): CB 42.997 42.997 42.180 0.817 RESID 21 (L): H 8.612 8.612 8.410 0.202 RESID 22 (N): HA 4.477 4.477 4.626 -0.149 RESID 22 (N): CA 52.628 52.628 52.681 -0.053 RESID 22 (N): CB 39.604 39.604 39.664 -0.060 RESID 22 (N): H 8.268 8.268 7.381 0.887 RESID 23 (K): HA 3.970 3.970 4.711 -0.741 RESID 23 (K): CA 60.344 60.344 56.466 3.878 RESID 23 (K): CB 32.608 32.608 33.976 -1.368 RESID 24 (N): HA 5.211 5.211 4.996 0.215 RESID 24 (N): CA 54.380 54.380 53.120 1.260 RESID 24 (N): CB 40.912 40.912 41.527 -0.615 RESID 24 (N): H 8.328 8.328 7.977 0.351 RESID 25 (V): HA 4.871 4.871 5.195 -0.324 RESID 25 (V): CA 62.870 62.870 61.246 1.624 RESID 25 (V): CB 34.073 34.073 34.886 -0.813 RESID 25 (V): H 7.644 7.644 7.565 0.079 RESID 26 (W): HA 5.368 5.368 5.463 -0.095 RESID 26 (W): CA 55.723 55.723 55.349 0.374 RESID 26 (W): CB 31.218 31.218 33.216 -1.998 RESID 26 (W): H 9.500 9.500 9.366 0.134 RESID 27 (V): HA 4.840 4.840 4.639 0.201 RESID 27 (V): CA 61.989 61.989 61.786 0.203 RESID 27 (V): CB 34.414 34.414 32.931 1.482 RESID 27 (V): H 9.973 9.973 8.594 1.379 RESID 28 (H): HA 5.788 5.788 5.078 0.710 RESID 28 (H): CA 53.915 53.915 54.480 -0.565 RESID 28 (H): CB 33.116 33.116 30.025 3.091 RESID 28 (H): H 8.488 8.488 8.782 -0.294 RESID 29 (T): HA 6.038 6.038 4.868 1.170 RESID 29 (T): CA 61.685 61.685 61.319 0.367 RESID 29 (T): CB 73.018 73.018 69.549 3.469 RESID 29 (T): H 9.423 9.423 8.879 0.544 RESID 30 (E): HA 6.036 6.036 4.720 1.316 RESID 30 (E): CA 54.886 54.886 55.859 -0.973 RESID 30 (E): CB 34.190 34.190 30.740 3.450 RESID 30 (E): H 9.119 9.119 8.500 0.619 RESID 31 (L): HA 4.692 4.692 4.603 0.089 RESID 31 (L): CB 43.142 43.142 41.891 1.251 RESID 31 (L): H 8.889 8.889 8.270 0.619 RESID 32 (G): CA 43.240 43.240 45.078 -1.838 RESID 32 (G): H 8.195 8.195 8.324 -0.129 RESID 33 (S): HA 4.806 4.806 4.345 0.461 RESID 33 (S): CA 57.066 57.066 58.872 -1.806 RESID 33 (S): CB 64.237 64.237 62.902 1.335 RESID 33 (S): H 7.508 7.508 7.849 -0.341 RESID 34 (F): HA 4.717 4.717 4.383 0.334 RESID 34 (F): CB 41.266 41.266 36.800 4.465 RESID 34 (F): H 8.610 8.610 9.052 -0.442 RESID 35 (N): HA 4.315 4.315 4.491 -0.176 RESID 35 (N): CA 54.093 54.093 53.764 0.329 RESID 35 (N): CB 37.913 37.913 38.309 -0.397 RESID 36 (G): CA 45.698 45.698 44.872 0.826 RESID 36 (G): H 8.419 8.419 8.173 0.246 RESID 37 (E): HA 4.569 4.569 4.539 0.030 RESID 37 (E): CA 54.899 54.899 54.810 0.089 RESID 37 (E): CB 32.441 32.441 30.739 1.702 RESID 37 (E): H 7.712 7.712 8.369 -0.657 RESID 38 (A): HA 4.840 4.840 4.281 0.559 RESID 38 (A): CA 51.615 51.615 52.533 -0.918 RESID 38 (A): CB 19.302 19.302 19.282 0.020 RESID 38 (A): H 8.450 8.450 8.732 -0.282 RESID 39 (V): HA 4.773 4.773 4.348 0.425 RESID 39 (V): CA 59.242 59.242 58.633 0.609 RESID 39 (V): CB 35.111 35.111 31.861 3.250 RESID 39 (V): H 8.557 8.557 8.212 0.345 RESID 40 (P): HA 5.589 5.589 4.876 0.713 RESID 40 (P): CA 62.680 62.680 62.610 0.070 RESID 40 (P): CB 32.615 32.615 31.361 1.254 RESID 41 (S): HA 4.712 4.712 4.888 -0.176 RESID 41 (S): CB 64.367 64.367 63.732 0.635 RESID 41 (S): H 8.732 8.732 9.027 -0.295 RESID 42 (N): HA 6.349 6.349 4.419 1.930 RESID 42 (N): CA 51.326 51.326 54.014 -2.688 RESID 42 (N): CB 42.706 42.706 38.920 3.786 RESID 42 (N): H 8.725 8.725 7.946 0.779 RESID 43 (G): CA 44.288 44.288 44.542 -0.254 RESID 43 (G): H 8.642 8.642 8.100 0.542 RESID 44 (L): HA 5.740 5.740 5.131 0.609 RESID 44 (L): CA 53.296 53.296 54.991 -1.695 RESID 44 (L): CB 49.798 49.798 46.266 3.532 RESID 44 (L): H 9.024 9.024 8.000 1.024 RESID 45 (V): HA 4.545 4.545 4.844 -0.299 RESID 45 (V): CA 62.444 62.444 60.438 2.006 RESID 45 (V): CB 34.499 34.499 32.100 2.399 RESID 45 (V): H 10.013 10.013 9.091 0.922 RESID 46 (L): HA 5.130 5.130 4.668 0.462 RESID 46 (L): CA 53.133 53.133 53.854 -0.721 RESID 46 (L): CB 42.455 42.455 42.082 0.373 RESID 46 (L): H 9.523 9.523 8.903 0.620 RESID 47 (N): HA 4.682 4.682 4.837 -0.155 RESID 47 (N): CB 38.256 38.256 38.403 -0.146 RESID 47 (N): H 8.831 8.831 8.537 0.294 RESID 48 (T): HA 5.189 5.189 4.684 0.505 RESID 48 (T): CA 60.329 60.329 60.621 -0.292 RESID 48 (T): CB 72.150 72.150 71.727 0.423 RESID 48 (T): H 7.352 7.352 7.778 -0.426 RESID 49 (S): HA 4.292 4.292 4.559 -0.267 RESID 49 (S): CA 60.533 60.533 59.472 1.061 RESID 49 (S): CB 63.182 63.182 63.785 -0.603 RESID 50 (K): HA 4.700 4.700 4.356 0.344 RESID 50 (K): CB 33.619 33.619 33.073 0.546 RESID 50 (K): H 8.127 8.127 7.731 0.396 RESID 51 (G): CA 44.806 44.806 45.020 -0.214 RESID 51 (G): H 7.289 7.289 7.622 -0.333 RESID 52 (L): HA 5.190 5.190 4.465 0.725 RESID 52 (L): CA 53.896 53.896 55.285 -1.389 RESID 52 (L): CB 44.343 44.343 43.332 1.011 RESID 52 (L): H 8.998 8.998 8.094 0.904 RESID 53 (V): HA 4.860 4.860 4.909 -0.049 RESID 53 (V): CA 60.094 60.094 59.919 0.175 RESID 53 (V): CB 34.861 34.861 34.887 -0.026 RESID 53 (V): H 8.591 8.591 7.655 0.936 RESID 54 (L): HA 5.647 5.647 5.097 0.550 RESID 54 (L): CA 52.868 52.868 53.742 -0.874 RESID 54 (L): CB 44.037 44.037 45.034 -0.997 RESID 54 (L): H 8.559 8.559 7.852 0.707 RESID 55 (V): HA 4.390 4.390 4.071 0.319 RESID 55 (V): CA 64.281 64.281 63.175 1.105 RESID 55 (V): CB 31.585 31.585 31.183 0.402 RESID 55 (V): H 9.341 9.341 8.601 0.740 RESID 56 (D): HA 4.675 4.675 4.179 0.496 RESID 56 (D): CB 41.731 41.731 40.884 0.847 RESID 56 (D): H 9.284 9.284 8.499 0.785 RESID 57 (S): HA 4.371 4.371 4.442 -0.071 RESID 57 (S): CA 55.374 55.374 58.328 -2.954 RESID 57 (S): CB 66.187 66.187 64.069 2.118 RESID 57 (S): H 8.251 8.251 8.327 -0.076 RESID 58 (S): HA 4.428 4.428 4.593 -0.165 RESID 58 (S): CA 57.504 57.504 56.472 1.032 RESID 58 (S): CB 64.244 64.244 64.420 -0.176 RESID 58 (S): H 7.545 7.545 8.046 -0.501 RESID 59 (W): HA 4.227 4.227 4.705 -0.478 RESID 59 (W): CA 58.791 58.791 59.890 -1.099 RESID 59 (W): CB 31.680 31.680 30.052 1.628 RESID 59 (W): H 7.561 7.561 8.797 -1.236 RESID 60 (D): HA 4.608 4.608 5.060 -0.452 RESID 60 (D): CA 52.786 52.786 53.024 -0.238 RESID 60 (D): CB 42.867 42.867 44.305 -1.438 RESID 60 (D): H 7.319 7.319 8.003 -0.684 RESID 61 (D): HA 4.582 4.582 4.385 0.197 RESID 61 (D): CA 59.300 59.300 57.710 1.590 RESID 61 (D): CB 42.475 42.475 40.506 1.969 RESID 61 (D): H 8.803 8.803 8.939 -0.136 RESID 62 (K): HA 4.081 4.081 4.140 -0.059 RESID 62 (K): CA 60.465 60.465 58.863 1.602 RESID 62 (K): CB 32.361 32.361 31.946 0.415 RESID 62 (K): H 8.179 8.179 8.616 -0.437 RESID 63 (L): HA 4.210 4.210 4.264 -0.054 RESID 63 (L): CA 58.014 58.014 57.194 0.820 RESID 63 (L): CB 44.077 44.077 42.137 1.940 RESID 63 (L): H 9.535 9.535 7.683 1.852 RESID 64 (T): HA 4.248 4.248 3.799 0.449 RESID 64 (T): CA 67.957 67.957 66.539 1.418 RESID 64 (T): CB 68.699 68.699 68.366 0.333 RESID 64 (T): H 7.692 7.692 8.325 -0.633 RESID 65 (K): HA 3.676 3.676 3.896 -0.220 RESID 65 (K): CA 61.286 61.286 60.287 0.999 RESID 65 (K): CB 32.666 32.666 32.364 0.302 RESID 65 (K): H 8.615 8.615 8.065 0.550 RESID 66 (E): HA 4.041 4.041 4.140 -0.099 RESID 66 (E): CB 29.628 29.628 29.029 0.599 RESID 66 (E): H 7.586 7.586 8.035 -0.449 RESID 67 (L): HA 4.026 4.026 4.319 -0.293 RESID 67 (L): CA 58.784 58.784 56.647 2.137 RESID 67 (L): CB 41.948 41.948 42.968 -1.020 RESID 67 (L): H 8.454 8.454 7.502 0.952 RESID 68 (I): HA 3.426 3.426 4.267 -0.841 RESID 68 (I): CA 65.687 65.687 63.514 2.173 RESID 68 (I): CB 37.808 37.808 38.528 -0.720 RESID 68 (I): H 8.314 8.314 7.977 0.337 RESID 69 (E): HA 4.041 4.041 4.289 -0.248 RESID 69 (E): CA 60.105 60.105 57.568 2.537 RESID 69 (E): CB 29.366 29.366 29.193 0.173 RESID 69 (E): H 8.324 8.324 8.343 -0.019 RESID 70 (M): HA 4.040 4.040 4.823 -0.783 RESID 70 (M): CA 60.006 60.006 56.882 3.124 RESID 70 (M): CB 34.116 34.116 35.377 -1.260 RESID 70 (M): H 8.369 8.369 7.710 0.659 RESID 71 (V): HA 3.993 3.993 4.231 -0.238 RESID 71 (V): CA 65.626 65.626 66.268 -0.642 RESID 71 (V): CB 31.191 31.191 31.479 -0.288 RESID 71 (V): H 8.440 8.440 7.546 0.894 RESID 72 (E): HA 4.503 4.503 4.421 0.082 RESID 72 (E): CA 60.433 60.433 58.365 2.068 RESID 72 (E): CB 29.017 29.017 29.076 -0.059 RESID 72 (E): H 8.811 8.811 7.985 0.826 RESID 74 (K): HA 3.922 3.922 4.098 -0.176 RESID 74 (K): CA 58.588 58.588 58.290 0.298 RESID 74 (K): CB 31.709 31.709 32.497 -0.788 RESID 74 (K): H 7.687 7.687 7.854 -0.167 RESID 75 (F): HA 4.440 4.440 4.399 0.041 RESID 75 (F): CA 58.772 58.772 58.703 0.069 RESID 75 (F): CB 39.379 39.379 39.634 -0.255 RESID 75 (F): H 8.127 8.127 7.841 0.286 RESID 76 (Q): HA 3.957 3.957 3.910 0.047 RESID 76 (Q): CA 56.795 56.795 57.259 -0.464 RESID 76 (Q): CB 26.072 26.072 26.379 -0.307 RESID 76 (Q): H 7.769 7.769 8.409 -0.640 RESID 77 (K): HA 4.574 4.574 4.643 -0.069 RESID 77 (K): CA 54.931 54.931 54.458 0.473 RESID 77 (K): CB 37.867 37.867 34.802 3.065 RESID 77 (K): H 7.503 7.503 7.656 -0.153 RESID 78 (R): HA 4.524 4.524 4.646 -0.122 RESID 78 (R): CA 54.593 54.593 55.491 -0.898 RESID 78 (R): CB 31.957 31.957 31.030 0.927 RESID 78 (R): H 8.090 8.090 8.520 -0.430 RESID 79 (V): HA 4.552 4.552 3.957 0.595 RESID 79 (V): CA 62.491 62.491 63.028 -0.537 RESID 79 (V): CB 31.697 31.697 31.531 0.166 RESID 79 (V): H 10.154 10.154 8.668 1.486 RESID 80 (T): HA 4.604 4.604 4.741 -0.137 RESID 80 (T): CA 62.781 62.781 61.183 1.598 RESID 80 (T): CB 69.455 69.455 70.526 -1.071 RESID 80 (T): H 9.008 9.008 8.430 0.578 RESID 81 (D): HA 5.777 5.777 5.355 0.422 RESID 81 (D): CA 53.369 53.369 53.832 -0.463 RESID 81 (D): CB 47.963 47.963 45.616 2.347 RESID 81 (D): H 7.196 7.196 7.508 -0.312 RESID 82 (V): HA 5.518 5.518 4.331 1.187 RESID 82 (V): CA 59.651 59.651 61.308 -1.657 RESID 82 (V): CB 36.546 36.546 36.158 0.388 RESID 82 (V): H 9.421 9.421 9.016 0.405 RESID 83 (I): HA 4.460 4.460 4.440 0.020 RESID 83 (I): CA 61.120 61.120 61.282 -0.162 RESID 83 (I): CB 40.865 40.865 39.023 1.842 RESID 83 (I): H 8.866 8.866 8.018 0.848 RESID 84 (I): HA 5.032 5.032 4.352 0.680 RESID 84 (I): CA 58.584 58.584 59.013 -0.429 RESID 84 (I): CB 37.842 37.842 38.438 -0.596 RESID 84 (I): H 8.715 8.715 8.634 0.081 RESID 85 (T): HA 4.403 4.403 4.216 0.187 RESID 85 (T): CA 64.356 64.356 62.525 1.831 RESID 85 (T): CB 69.979 69.979 69.845 0.134 RESID 85 (T): H 11.063 11.063 8.488 2.575 RESID 86 (H): HA 4.702 4.702 4.845 -0.143 RESID 86 (H): CB 28.009 28.009 31.594 -3.585 RESID 87 (A): HA 4.349 4.349 4.316 0.033 RESID 87 (A): CA 51.960 51.960 51.661 0.299 RESID 87 (A): CB 17.679 17.679 18.062 -0.383 RESID 87 (A): H 8.799 8.799 8.423 0.376 RESID 88 (H): HA 5.411 5.411 4.650 0.761 RESID 88 (H): CA 52.906 52.906 55.245 -2.339 RESID 88 (H): CB 36.401 36.401 33.983 2.418 RESID 88 (H): H 6.125 6.125 7.748 -1.623 RESID 89 (A): HA 3.785 3.785 4.131 -0.346 RESID 89 (A): CA 56.391 56.391 54.965 1.426 RESID 89 (A): CB 20.186 20.186 19.612 0.574 RESID 90 (D): HA 2.755 2.755 3.762 -1.007 RESID 90 (D): CA 56.120 56.120 53.731 2.389 RESID 90 (D): CB 34.965 34.965 39.708 -4.742 RESID 90 (D): H 8.595 8.595 8.470 0.125 RESID 91 (R): HA 3.955 3.955 4.815 -0.860 RESID 91 (R): CA 54.973 54.973 55.397 -0.424 RESID 91 (R): CB 33.670 33.670 32.132 1.538 RESID 91 (R): H 6.699 6.699 7.780 -1.081 RESID 92 (I): HA 3.946 3.946 4.611 -0.665 RESID 92 (I): CA 61.175 61.175 59.807 1.368 RESID 92 (I): CB 42.947 42.947 36.440 6.507 RESID 92 (I): H 7.609 7.609 7.551 0.058 RESID 93 (G): CA 47.620 47.620 47.488 0.132 RESID 93 (G): H 8.290 8.290 7.778 0.512 RESID 94 (G): CA 44.662 44.662 44.183 0.479 RESID 94 (G): H 7.264 7.264 7.776 -0.512 RESID 95 (I): HA 3.922 3.922 3.707 0.215 RESID 95 (I): CA 64.048 64.048 63.742 0.305 RESID 95 (I): CB 38.544 38.544 38.355 0.189 RESID 95 (I): H 8.144 8.144 8.208 -0.064 RESID 96 (K): HA 3.937 3.937 4.087 -0.150 RESID 96 (K): CA 61.586 61.586 58.829 2.757 RESID 96 (K): CB 31.783 31.783 31.687 0.096 RESID 96 (K): H 9.235 9.235 8.443 0.792 RESID 97 (T): HA 3.836 3.836 4.309 -0.473 RESID 97 (T): CA 67.649 67.649 64.513 3.136 RESID 97 (T): CB 68.340 68.340 69.024 -0.684 RESID 97 (T): H 7.922 7.922 7.931 -0.009 RESID 98 (L): HA 3.797 3.797 4.186 -0.389 RESID 98 (L): CA 58.337 58.337 57.178 1.159 RESID 98 (L): CB 39.572 39.572 41.301 -1.729 RESID 98 (L): H 7.707 7.707 7.307 0.400 RESID 99 (K): HA 4.090 4.090 4.370 -0.280 RESID 99 (K): H 8.288 8.288 8.403 -0.115 RESID 100 (E): HA 4.091 4.091 4.399 -0.308 RESID 100 (E): CA 59.684 59.684 57.491 2.193 RESID 100 (E): CB 29.818 29.818 31.140 -1.322 RESID 100 (E): H 8.482 8.482 7.791 0.691 RESID 101 (R): HA 4.413 4.413 4.381 0.032 RESID 101 (R): CA 55.872 55.872 57.242 -1.371 RESID 101 (R): CB 31.812 31.812 31.329 0.483 RESID 101 (R): H 7.492 7.492 7.677 -0.185 RESID 102 (G): CA 46.580 46.580 44.546 2.034 RESID 102 (G): H 7.870 7.870 7.738 0.132 RESID 103 (I): HA 3.591 3.591 4.194 -0.603 RESID 103 (I): CA 61.687 61.687 60.230 1.457 RESID 103 (I): CB 38.605 38.605 38.713 -0.108 RESID 103 (I): H 8.077 8.077 8.224 -0.147 RESID 104 (K): HA 3.982 3.982 4.212 -0.230 RESID 104 (K): CA 57.339 57.339 55.745 1.594 RESID 104 (K): CB 33.325 33.325 32.367 0.958 RESID 104 (K): H 7.430 7.430 8.314 -0.884 RESID 105 (A): HA 4.940 4.940 4.916 0.024 RESID 105 (A): CA 49.531 49.531 50.517 -0.986 RESID 105 (A): CB 18.313 18.313 19.165 -0.852 RESID 105 (A): H 8.607 8.607 8.700 -0.093 RESID 106 (H): HA 5.099 5.099 4.504 0.595 RESID 106 (H): CA 56.337 56.337 57.060 -0.723 RESID 106 (H): CB 29.845 29.845 30.515 -0.670 RESID 106 (H): H 9.275 9.275 8.717 0.558 RESID 107 (S): HA 4.984 4.984 4.555 0.429 RESID 107 (S): CA 58.758 58.758 57.641 1.117 RESID 107 (S): CB 67.454 67.454 65.573 1.881 RESID 107 (S): H 8.499 8.499 8.309 0.190 RESID 108 (T): HA 4.884 4.884 4.538 0.346 RESID 108 (T): CA 62.078 62.078 61.050 1.028 RESID 108 (T): CB 70.692 70.692 69.644 1.048 RESID 108 (T): H 10.133 10.133 8.031 2.102 RESID 109 (A): HA 4.142 4.142 4.133 0.009 RESID 109 (A): CA 56.112 56.112 54.714 1.399 RESID 109 (A): CB 18.161 18.161 18.546 -0.385 RESID 109 (A): H 9.023 9.023 8.252 0.771 RESID 110 (L): HA 4.214 4.214 4.214 0.000 RESID 110 (L): CA 58.030 58.030 56.928 1.102 RESID 110 (L): CB 41.126 41.126 41.663 -0.538 RESID 110 (L): H 8.186 8.186 7.900 0.286 RESID 111 (T): HA 4.072 4.072 3.921 0.151 RESID 111 (T): CA 66.640 66.640 66.772 -0.132 RESID 111 (T): CB 67.838 67.838 68.535 -0.698 RESID 111 (T): H 8.100 8.100 7.728 0.372 RESID 112 (A): HA 3.830 3.830 4.358 -0.528 RESID 112 (A): CA 56.145 56.145 52.829 3.316 RESID 112 (A): CB 17.510 17.510 18.686 -1.176 RESID 112 (A): H 7.431 7.431 7.523 -0.092 RESID 113 (E): HA 4.080 4.080 4.444 -0.364 RESID 113 (E): CA 59.571 59.571 58.477 1.094 RESID 113 (E): CB 29.823 29.823 30.985 -1.162 RESID 113 (E): H 7.959 7.959 7.962 -0.003 RESID 114 (L): HA 4.059 4.059 4.256 -0.197 RESID 114 (L): CA 58.025 58.025 56.874 1.151 RESID 114 (L): CB 41.384 41.384 40.121 1.263 RESID 114 (L): H 8.502 8.502 8.054 0.448 RESID 115 (A): HA 4.081 4.081 4.143 -0.062 RESID 115 (A): CA 56.410 56.410 55.229 1.181 RESID 115 (A): CB 18.856 18.856 18.240 0.616 RESID 115 (A): H 8.825 8.825 8.028 0.797 RESID 116 (K): HA 4.341 4.341 4.353 -0.012 RESID 116 (K): CA 59.528 59.528 58.548 0.980 RESID 116 (K): CB 32.562 32.562 32.202 0.360 RESID 116 (K): H 7.623 7.623 7.740 -0.117 RESID 117 (K): HA 4.093 4.093 4.068 0.025 RESID 117 (K): CA 59.476 59.476 58.793 0.683 RESID 117 (K): CB 32.736 32.736 32.017 0.719 RESID 117 (K): H 8.064 8.064 7.656 0.408 RESID 118 (N): HA 4.885 4.885 4.745 0.140 RESID 118 (N): CA 53.574 53.574 53.488 0.086 RESID 118 (N): CB 39.801 39.801 39.730 0.071 RESID 118 (N): H 7.952 7.952 7.826 0.126 RESID 119 (G): CA 46.203 46.203 44.778 1.425 RESID 119 (G): H 7.761 7.761 7.497 0.264 RESID 120 (Y): HA 4.813 4.813 4.675 0.138 RESID 120 (Y): CA 57.818 57.818 57.630 0.188 RESID 120 (Y): CB 40.701 40.701 39.236 1.465 RESID 120 (Y): H 8.246 8.246 7.975 0.271 RESID 121 (E): HA 4.141 4.141 4.160 -0.019 RESID 121 (E): CA 57.223 57.223 56.775 0.448 RESID 121 (E): CB 30.552 30.552 30.474 0.078 RESID 121 (E): H 7.984 7.984 8.920 -0.936 RESID 122 (E): HA 4.383 4.383 4.675 -0.292 RESID 122 (E): CA 55.488 55.488 53.807 1.681 RESID 122 (E): CB 31.831 31.831 29.616 2.215 RESID 122 (E): H 8.252 8.252 8.608 -0.356 RESID 123 (P): HA 4.736 4.736 4.375 0.361 RESID 123 (P): CB 31.276 31.276 32.996 -1.720 RESID 124 (L): HA 3.992 3.992 4.006 -0.014 RESID 124 (L): CA 58.045 58.045 56.694 1.351 RESID 124 (L): CB 44.224 44.224 42.090 2.135 RESID 124 (L): H 8.782 8.782 8.342 0.440 RESID 125 (G): CA 47.343 47.343 45.628 1.715 RESID 125 (G): H 7.380 7.380 8.485 -1.105 RESID 126 (D): HA 4.453 4.453 4.862 -0.409 RESID 126 (D): CA 54.623 54.623 52.883 1.740 RESID 126 (D): CB 40.482 40.482 40.786 -0.304 RESID 126 (D): H 9.730 9.730 8.012 1.718 RESID 127 (L): HA 4.394 4.394 4.646 -0.252 RESID 127 (L): CA 54.980 54.980 53.736 1.244 RESID 127 (L): CB 41.331 41.331 44.331 -3.000 RESID 127 (L): H 8.495 8.495 7.680 0.815 RESID 128 (Q): HA 4.523 4.523 4.513 0.010 RESID 128 (Q): CA 54.631 54.631 55.544 -0.913 RESID 128 (Q): CB 29.933 29.933 30.081 -0.148 RESID 128 (Q): H 7.918 7.918 8.459 -0.541 RESID 129 (T): HA 4.411 4.411 4.156 0.255 RESID 129 (T): CA 68.993 68.993 66.372 2.621 RESID 129 (T): CB 67.810 67.810 68.714 -0.904 RESID 129 (T): H 8.406 8.406 8.243 0.163 RESID 130 (V): HA 5.127 5.127 4.738 0.389 RESID 130 (V): CA 62.323 62.323 61.760 0.563 RESID 130 (V): CB 34.776 34.776 33.163 1.613 RESID 130 (V): H 7.544 7.544 7.899 -0.355 RESID 131 (T): HA 4.699 4.699 4.656 0.043 RESID 131 (T): CB 71.610 71.610 71.030 0.580 RESID 131 (T): H 8.658 8.658 7.948 0.710 RESID 132 (N): HA 5.386 5.386 4.881 0.505 RESID 132 (N): CA 53.824 53.824 52.776 1.048 RESID 132 (N): CB 41.101 41.101 40.428 0.673 RESID 132 (N): H 8.973 8.973 8.550 0.423 RESID 133 (L): HA 4.505 4.505 4.633 -0.128 RESID 133 (L): CA 53.926 53.926 53.119 0.807 RESID 133 (L): CB 45.807 45.807 44.444 1.363 RESID 133 (L): H 9.203 9.203 8.392 0.811 RESID 134 (K): HA 4.791 4.791 4.809 -0.018 RESID 134 (K): CA 55.768 55.768 55.144 0.624 RESID 134 (K): CB 35.159 35.159 35.021 0.138 RESID 134 (K): H 8.014 8.014 7.773 0.241 RESID 135 (F): HA 4.815 4.815 4.786 0.029 RESID 135 (F): CA 55.734 55.734 56.819 -1.085 RESID 135 (F): CB 41.083 41.083 39.794 1.289 RESID 135 (F): H 8.700 8.700 8.648 0.052 RESID 136 (G): CA 47.889 47.889 45.064 2.825 RESID 136 (G): H 8.844 8.844 8.328 0.516 RESID 137 (N): HA 4.710 4.710 4.376 0.334 RESID 137 (N): CB 38.567 38.567 38.446 0.121 RESID 138 (M): HA 5.112 5.112 4.704 0.408 RESID 138 (M): CA 55.276 55.276 54.277 0.999 RESID 138 (M): CB 34.375 34.375 34.228 0.147 RESID 138 (M): H 8.281 8.281 7.826 0.455 RESID 139 (K): HA 4.757 4.757 4.715 0.042 RESID 139 (K): CB 35.153 35.153 33.544 1.609 RESID 139 (K): H 7.912 7.912 8.587 -0.675 RESID 140 (V): HA 4.673 4.673 4.386 0.287 RESID 140 (V): CB 36.675 36.675 34.266 2.409 RESID 140 (V): H 8.641 8.641 7.873 0.768 RESID 141 (E): HA 5.797 5.797 5.367 0.430 RESID 141 (E): CA 54.443 54.443 54.252 0.191 RESID 141 (E): CB 34.480 34.480 33.643 0.837 RESID 141 (E): H 9.505 9.505 9.046 0.459 RESID 142 (T): HA 5.456 5.456 4.703 0.753 RESID 142 (T): CA 60.767 60.767 60.959 -0.192 RESID 142 (T): CB 69.189 69.189 70.502 -1.313 RESID 142 (T): H 9.574 9.574 8.308 1.266 RESID 143 (F): HA 6.015 6.015 4.870 1.145 RESID 143 (F): CA 54.928 54.928 57.927 -2.999 RESID 143 (F): CB 43.210 43.210 42.748 0.461 RESID 143 (F): H 8.716 8.716 7.809 0.907 RESID 144 (Y): HA 5.259 5.259 4.724 0.535 RESID 144 (Y): CA 53.578 53.578 52.925 0.653 RESID 144 (Y): CB 38.782 38.782 38.672 0.111 RESID 144 (Y): H 8.822 8.822 8.175 0.647 RESID 145 (P): HA 3.721 3.721 3.847 -0.126 RESID 145 (P): CA 62.689 62.689 62.772 -0.083 RESID 145 (P): CB 32.733 32.733 32.097 0.636 RESID 146 (G): CA 43.650 43.650 43.874 -0.224 RESID 147 (K): HA 4.046 4.046 4.405 -0.359 RESID 147 (K): CA 56.338 56.338 56.269 0.069 RESID 147 (K): CB 34.464 34.464 33.277 1.187 RESID 147 (K): H 7.888 7.888 7.915 -0.027 RESID 148 (G): CA 47.784 47.784 46.666 1.118 RESID 148 (G): H 7.902 7.902 8.233 -0.331 RESID 149 (H): HA 3.054 3.054 3.538 -0.484 RESID 149 (H): CA 59.464 59.464 57.809 1.655 RESID 149 (H): CB 27.613 27.613 30.213 -2.600 RESID 149 (H): H 6.713 6.713 7.634 -0.921 RESID 150 (T): HA 4.663 4.663 4.679 -0.016 RESID 150 (T): CB 73.401 73.401 71.483 1.919 RESID 150 (T): H 7.394 7.394 7.148 0.246 RESID 151 (E): HA 3.529 3.529 4.363 -0.834 RESID 151 (E): CA 58.556 58.556 57.979 0.577 RESID 151 (E): CB 30.848 30.848 30.015 0.833 RESID 151 (E): H 9.758 9.758 8.894 0.864 RESID 152 (D): HA 4.467 4.467 4.702 -0.235 RESID 152 (D): CA 53.927 53.927 53.075 0.852 RESID 152 (D): CB 42.095 42.095 42.300 -0.205 RESID 152 (D): H 9.582 9.582 7.689 1.893 RESID 153 (N): HA 4.685 4.685 4.714 -0.029 RESID 153 (N): CB 39.479 39.479 38.679 0.800 RESID 153 (N): H 6.489 6.489 8.030 -1.541 RESID 154 (I): HA 5.409 5.409 4.908 0.501 RESID 154 (I): CA 60.070 60.070 58.936 1.134 RESID 154 (I): CB 42.288 42.288 42.585 -0.297 RESID 154 (I): H 8.274 8.274 8.042 0.232 RESID 155 (V): HA 5.109 5.109 4.727 0.382 RESID 155 (V): CA 59.161 59.161 60.130 -0.969 RESID 155 (V): CB 33.993 33.993 33.861 0.132 RESID 155 (V): H 9.170 9.170 8.473 0.697 RESID 156 (V): HA 5.128 5.128 4.135 0.993 RESID 156 (V): CA 61.281 61.281 62.963 -1.682 RESID 156 (V): CB 35.034 35.034 32.211 2.823 RESID 156 (V): H 7.945 7.945 8.255 -0.310 RESID 157 (W): HA 5.538 5.538 5.283 0.255 RESID 157 (W): CA 54.631 54.631 55.483 -0.852 RESID 157 (W): CB 34.499 34.499 33.216 1.283 RESID 157 (W): H 10.210 10.210 9.347 0.863 RESID 158 (L): HA 5.175 5.175 4.676 0.499 RESID 158 (L): CA 50.707 50.707 51.247 -0.540 RESID 158 (L): CB 41.517 41.517 43.459 -1.942 RESID 158 (L): H 7.972 7.972 8.298 -0.326 RESID 159 (P): HA 3.677 3.677 4.145 -0.468 RESID 159 (P): CA 64.344 64.344 63.724 0.620 RESID 159 (P): CB 32.898 32.898 31.856 1.042 RESID 160 (Q): HA 3.935 3.935 3.894 0.041 RESID 160 (Q): CA 57.495 57.495 57.083 0.412 RESID 160 (Q): CB 28.617 28.617 28.803 -0.186 RESID 160 (Q): H 8.800 8.800 8.150 0.650 RESID 161 (Y): HA 4.698 4.698 4.558 0.140 RESID 161 (Y): CB 42.442 42.442 38.966 3.476 RESID 161 (Y): H 6.788 6.788 7.284 -0.496 RESID 162 (N): HA 3.369 3.369 3.711 -0.342 RESID 162 (N): CA 55.070 55.070 54.397 0.673 RESID 162 (N): CB 36.210 36.210 37.126 -0.916 RESID 162 (N): H 7.515 7.515 8.023 -0.508 RESID 163 (I): HA 4.525 4.525 4.498 0.027 RESID 163 (I): CA 60.702 60.702 61.163 -0.461 RESID 163 (I): CB 41.734 41.734 39.098 2.636 RESID 163 (I): H 6.222 6.222 7.269 -1.047 RESID 164 (L): HA 5.318 5.318 5.427 -0.109 RESID 164 (L): CA 52.946 52.946 53.100 -0.154 RESID 164 (L): CB 46.438 46.438 46.643 -0.205 RESID 164 (L): H 8.891 8.891 9.285 -0.394 RESID 165 (V): HA 4.307 4.307 4.585 -0.278 RESID 165 (V): CA 62.304 62.304 61.267 1.037 RESID 165 (V): CB 30.070 30.070 31.026 -0.956 RESID 165 (V): H 10.410 10.410 8.899 1.511 RESID 166 (G): CA 46.043 46.043 46.348 -0.305 RESID 166 (G): H 8.498 8.498 8.613 -0.115 RESID 167 (G): CA 45.572 45.572 44.897 0.675 RESID 167 (G): H 7.850 7.850 8.185 -0.335 RESID 168 (C): HA 4.390 4.390 4.075 0.315 RESID 168 (C): CA 62.028 62.028 61.670 0.358 RESID 168 (C): CB 27.570 27.570 25.703 1.867 RESID 168 (C): H 8.294 8.294 8.565 -0.271 RESID 169 (L): HA 3.938 3.938 4.246 -0.308 RESID 169 (L): CA 56.617 56.617 57.595 -0.978 RESID 169 (L): CB 44.233 44.233 42.498 1.735 RESID 169 (L): H 6.691 6.691 7.765 -1.074 RESID 170 (V): HA 4.458 4.458 4.244 0.214 RESID 170 (V): CA 60.979 60.979 61.118 -0.139 RESID 170 (V): CB 34.100 34.100 30.230 3.870 RESID 170 (V): H 7.590 7.590 7.520 0.070 RESID 171 (K): H 8.497 8.497 8.261 0.236 RESID 172 (S): HA 4.545 4.545 4.826 -0.281 RESID 172 (S): CA 58.000 58.000 56.742 1.258 RESID 172 (S): CB 64.511 64.511 65.772 -1.260 RESID 172 (S): H 8.291 8.291 8.391 -0.100 RESID 173 (T): HA 3.161 3.161 4.205 -1.044 RESID 173 (T): CA 65.228 65.228 64.538 0.690 RESID 173 (T): CB 68.382 68.382 69.222 -0.839 RESID 173 (T): H 8.340 8.340 8.587 -0.247 RESID 174 (S): HA 4.307 4.307 4.189 0.118 RESID 174 (S): CA 59.126 59.126 59.795 -0.669 RESID 174 (S): CB 63.675 63.675 61.978 1.697 RESID 174 (S): H 7.940 7.940 8.624 -0.684 RESID 175 (A): HA 4.521 4.521 4.348 0.173 RESID 175 (A): CA 52.975 52.975 52.332 0.643 RESID 175 (A): CB 19.955 19.955 19.736 0.219 RESID 175 (A): H 7.733 7.733 7.525 0.208 RESID 176 (K): HA 4.581 4.581 4.358 0.223 RESID 176 (K): CA 55.233 55.233 56.097 -0.864 RESID 176 (K): CB 33.382 33.382 33.574 -0.192 RESID 176 (K): H 8.903 8.903 8.415 0.488 RESID 177 (D): HA 4.684 4.684 4.665 0.019 RESID 177 (D): CB 43.202 43.202 41.907 1.295 RESID 177 (D): H 7.858 7.858 7.434 0.424 RESID 178 (L): HA 3.985 3.985 4.300 -0.315 RESID 178 (L): CA 56.328 56.328 55.850 0.478 RESID 178 (L): CB 42.563 42.563 42.125 0.438 RESID 178 (L): H 8.430 8.430 8.624 -0.194 RESID 179 (G): CA 45.711 45.711 44.543 1.168 RESID 179 (G): H 8.880 8.880 7.623 1.257 RESID 180 (N): HA 4.772 4.772 4.688 0.084 RESID 180 (N): CA 54.360 54.360 53.090 1.270 RESID 180 (N): CB 38.302 38.302 38.433 -0.131 RESID 181 (V): HA 4.706 4.706 3.772 0.934 RESID 181 (V): CB 31.764 31.764 29.714 2.050 RESID 181 (V): H 8.776 8.776 7.788 0.988 RESID 182 (A): HA 4.138 4.138 4.030 0.108 RESID 182 (A): CA 56.081 56.081 54.596 1.485 RESID 182 (A): CB 18.661 18.661 19.055 -0.394 RESID 182 (A): H 8.170 8.170 7.822 0.348 RESID 183 (D): HA 4.941 4.941 4.465 0.476 RESID 183 (D): CA 53.039 53.039 52.994 0.045 RESID 183 (D): CB 42.226 42.226 40.666 1.560 RESID 183 (D): H 7.837 7.837 8.116 -0.279 RESID 184 (A): HA 4.356 4.356 4.249 0.107 RESID 184 (A): CA 51.689 51.689 50.753 0.936 RESID 184 (A): CB 22.565 22.565 21.284 1.282 RESID 184 (A): H 6.954 6.954 7.083 -0.129 RESID 185 (Y): HA 4.599 4.599 4.724 -0.125 RESID 185 (Y): CA 57.120 57.120 57.064 0.056 RESID 185 (Y): CB 38.673 38.673 37.660 1.013 RESID 185 (Y): H 8.883 8.883 8.654 0.229 RESID 186 (V): HA 4.099 4.099 3.988 0.111 RESID 186 (V): CA 67.481 67.481 65.562 1.919 RESID 186 (V): CB 31.929 31.929 31.550 0.379 RESID 186 (V): H 8.659 8.659 8.394 0.265 RESID 187 (N): HA 4.780 4.780 4.590 0.190 RESID 187 (N): CA 55.924 55.924 55.611 0.313 RESID 187 (N): CB 38.271 38.271 38.619 -0.348 RESID 187 (N): H 8.861 8.861 8.546 0.315 RESID 188 (E): HA 4.504 4.504 4.587 -0.083 RESID 188 (E): CA 58.248 58.248 56.114 2.134 RESID 188 (E): CB 31.277 31.277 30.692 0.586 RESID 188 (E): H 7.894 7.894 7.913 -0.019 RESID 189 (W): HA 4.717 4.717 4.542 0.175 RESID 189 (W): CB 31.079 31.079 29.315 1.764 RESID 189 (W): H 7.922 7.922 8.581 -0.659 RESID 190 (S): HA 4.002 4.002 4.113 -0.111 RESID 190 (S): CA 62.411 62.411 61.316 1.095 RESID 190 (S): CB 62.212 62.212 62.721 -0.509 RESID 190 (S): H 8.582 8.582 8.113 0.469 RESID 191 (T): HA 4.016 4.016 4.182 -0.166 RESID 191 (T): CA 66.619 66.619 66.042 0.577 RESID 191 (T): CB 68.763 68.763 68.711 0.052 RESID 191 (T): H 7.603 7.603 8.110 -0.507 RESID 192 (S): HA 4.230 4.230 4.342 -0.112 RESID 192 (S): CA 62.522 62.522 61.107 1.415 RESID 192 (S): CB 62.300 62.300 63.245 -0.945 RESID 192 (S): H 8.461 8.461 8.058 0.403 RESID 193 (I): HA 3.731 3.731 3.915 -0.184 RESID 193 (I): CA 64.669 64.669 63.103 1.566 RESID 193 (I): CB 36.122 36.122 36.466 -0.344 RESID 193 (I): H 8.164 8.164 8.396 -0.232 RESID 194 (E): HA 4.049 4.049 4.043 0.006 RESID 194 (E): CA 60.830 60.830 59.734 1.096 RESID 194 (E): CB 29.302 29.302 29.022 0.280 RESID 194 (E): H 8.631 8.631 7.799 0.832 RESID 195 (N): HA 4.542 4.542 4.658 -0.116 RESID 195 (N): CA 55.906 55.906 55.497 0.409 RESID 195 (N): CB 37.672 37.672 38.022 -0.350 RESID 195 (N): H 8.655 8.655 7.526 1.129 RESID 196 (V): HA 3.591 3.591 4.104 -0.513 RESID 196 (V): CA 67.745 67.745 64.799 2.946 RESID 196 (V): CB 31.762 31.762 31.567 0.195 RESID 196 (V): H 7.733 7.733 8.013 -0.280 RESID 197 (L): HA 4.000 4.000 4.728 -0.728 RESID 197 (L): CA 57.727 57.727 55.689 2.038 RESID 197 (L): CB 42.667 42.667 41.871 0.796 RESID 197 (L): H 8.166 8.166 7.137 1.029 RESID 198 (K): HA 3.946 3.946 4.373 -0.427 RESID 198 (K): CA 58.239 58.239 57.394 0.845 RESID 198 (K): CB 33.405 33.405 33.112 0.292 RESID 198 (K): H 8.015 8.015 7.615 0.400 RESID 199 (R): HA 3.613 3.613 4.416 -0.803 RESID 199 (R): CA 58.809 58.809 57.912 0.897 RESID 199 (R): CB 30.691 30.691 32.412 -1.721 RESID 199 (R): H 7.088 7.088 7.683 -0.595 RESID 200 (Y): HA 4.414 4.414 4.226 0.188 RESID 200 (Y): CA 55.158 55.158 56.180 -1.022 RESID 200 (Y): CB 36.936 36.936 37.527 -0.591 RESID 200 (Y): H 7.236 7.236 7.555 -0.319 RESID 201 (R): HA 4.256 4.256 4.020 0.236 RESID 201 (R): CA 57.356 57.356 57.987 -0.631 RESID 201 (R): CB 30.966 30.966 29.583 1.383 RESID 201 (R): H 7.847 7.847 8.031 -0.184 RESID 202 (N): HA 4.965 4.965 4.594 0.371 RESID 202 (N): CA 52.781 52.781 53.886 -1.105 RESID 202 (N): CB 38.880 38.880 38.073 0.807 RESID 202 (N): H 8.518 8.518 8.191 0.327 RESID 203 (I): HA 4.075 4.075 4.632 -0.557 RESID 203 (I): CA 63.082 63.082 60.736 2.345 RESID 203 (I): CB 41.373 41.373 40.813 0.560 RESID 203 (I): H 8.216 8.216 7.951 0.265 RESID 204 (N): HA 5.117 5.117 4.641 0.476 RESID 204 (N): CA 54.624 54.624 54.532 0.092 RESID 204 (N): CB 40.022 40.022 40.329 -0.307 RESID 204 (N): H 9.379 9.379 9.045 0.334 RESID 205 (A): HA 4.989 4.989 4.701 0.288 RESID 205 (A): CA 51.751 51.751 51.991 -0.240 RESID 205 (A): CB 22.065 22.065 21.607 0.458 RESID 205 (A): H 7.410 7.410 7.572 -0.162 RESID 206 (V): HA 5.295 5.295 5.056 0.239 RESID 206 (V): CA 60.433 60.433 60.909 -0.476 RESID 206 (V): CB 34.781 34.781 34.656 0.125 RESID 206 (V): H 8.749 8.749 8.387 0.362 RESID 207 (V): HA 4.614 4.614 4.501 0.113 RESID 207 (V): CB 34.005 34.005 32.347 1.658 RESID 207 (V): H 8.957 8.957 9.050 -0.093 RESID 208 (P): HA 4.833 4.833 4.676 0.157 RESID 208 (P): CA 62.246 62.246 62.575 -0.329 RESID 208 (P): CB 32.790 32.790 32.538 0.252 RESID 209 (G): CA 47.562 47.562 45.356 2.206 RESID 209 (G): H 7.194 7.194 8.318 -1.124 RESID 210 (H): HA 4.567 4.567 5.169 -0.602 RESID 210 (H): CA 55.305 55.305 55.355 -0.050 RESID 210 (H): CB 31.061 31.061 33.146 -2.085 RESID 210 (H): H 7.725 7.725 7.203 0.522 RESID 211 (G): CA 44.100 44.100 45.558 -1.458 RESID 211 (G): H 9.240 9.240 8.563 0.677 RESID 212 (E): HA 4.255 4.255 4.589 -0.334 RESID 212 (E): CA 57.416 57.416 54.968 2.448 RESID 212 (E): CB 30.621 30.621 31.788 -1.167 RESID 212 (E): H 8.272 8.272 7.830 0.442 RESID 213 (V): HA 3.916 3.916 4.139 -0.223 RESID 213 (V): CA 64.124 64.124 63.136 0.988 RESID 213 (V): CB 32.553 32.553 31.890 0.663 RESID 213 (V): H 8.336 8.336 8.473 -0.137 RESID 214 (G): CA 46.137 46.137 45.845 0.292 RESID 214 (G): H 8.127 8.127 8.763 -0.636 RESID 215 (D): HA 4.916 4.916 4.842 0.074 RESID 215 (D): CA 52.956 52.956 53.747 -0.791 RESID 215 (D): CB 41.904 41.904 44.043 -2.139 RESID 215 (D): H 8.396 8.396 7.829 0.567 RESID 216 (K): HA 3.964 3.964 4.117 -0.153 RESID 216 (K): CA 60.209 60.209 59.159 1.050 RESID 216 (K): CB 32.629 32.629 32.142 0.487 RESID 216 (K): H 8.658 8.658 8.813 -0.155 RESID 217 (G): CA 47.400 47.400 46.705 0.695 RESID 217 (G): H 9.270 9.270 8.404 0.866 RESID 218 (L): HA 4.278 4.278 4.226 0.052 RESID 218 (L): CA 59.919 59.919 57.108 2.811 RESID 218 (L): CB 41.844 41.844 41.877 -0.032 RESID 218 (L): H 8.500 8.500 7.868 0.632 RESID 219 (L): HA 4.052 4.052 4.107 -0.055 RESID 219 (L): CA 60.061 60.061 58.756 1.305 RESID 219 (L): CB 40.768 40.768 41.967 -1.199 RESID 219 (L): H 8.055 8.055 7.830 0.225 RESID 220 (L): HA 4.098 4.098 3.999 0.099 RESID 220 (L): CA 58.225 58.225 58.085 0.140 RESID 220 (L): CB 40.447 40.447 40.817 -0.370 RESID 220 (L): H 6.978 6.978 7.572 -0.594 RESID 221 (H): HA 4.525 4.525 4.346 0.179 RESID 221 (H): CA 58.983 58.983 59.001 -0.018 RESID 221 (H): CB 30.038 30.038 29.374 0.664 RESID 221 (H): H 8.833 8.833 7.857 0.976 RESID 222 (T): HA 4.457 4.457 3.730 0.727 RESID 222 (T): CA 68.959 68.959 66.931 2.028 RESID 222 (T): CB 68.872 68.872 68.609 0.263 RESID 222 (T): H 7.693 7.693 7.734 -0.041 RESID 223 (L): HA 3.916 3.916 3.768 0.148 RESID 223 (L): CA 58.587 58.587 58.685 -0.098 RESID 223 (L): CB 41.673 41.673 41.442 0.231 RESID 223 (L): H 7.479 7.479 7.694 -0.215 RESID 224 (D): HA 4.359 4.359 4.444 -0.085 RESID 224 (D): CA 57.672 57.672 57.145 0.527 RESID 224 (D): CB 40.495 40.495 41.207 -0.712 RESID 224 (D): H 7.707 7.707 7.652 0.055 RESID 225 (L): HA 3.991 3.991 4.233 -0.242 RESID 225 (L): CA 56.484 56.484 56.163 0.321 RESID 225 (L): CB 42.498 42.498 42.612 -0.114 RESID 225 (L): H 7.405 7.405 7.496 -0.091 RESID 226 (L): HA 4.055 4.055 4.538 -0.483 RESID 226 (L): CA 55.487 55.487 53.408 2.079 RESID 226 (L): CB 43.958 43.958 41.748 2.210 RESID 226 (L): H 7.078 7.078 7.647 -0.569 N HA C CA CB H RESID 4 (V): ----- -0.357 ----- 0.888 0.442 -0.108 RESID 5 (E): ----- -0.156 ----- 0.439 -1.304 0.120 RESID 6 (K): ----- -0.035 ----- 0.424 0.431 -0.179 RESID 7 (T): ----- 0.173 ----- -0.489 1.450 -0.040 RESID 8 (V): ----- 0.615 ----- -0.430 2.295 0.504 RESID 9 (I): ----- 0.110 ----- 0.025 1.507 0.768 RESID 10 (K): ----- 0.277 ----- -0.159 3.454 0.203 RESID 11 (N): ----- 0.289 ----- -0.531 -0.969 0.413 RESID 12 (E): ----- 0.050 ----- 1.646 0.565 0.168 RESID 13 (T): ----- 0.160 ----- -1.053 0.609 -0.335 RESID 14 (G): ----- ----- ----- 0.891 ----- -0.782 RESID 15 (T): ----- -0.068 ----- -3.057 0.595 0.442 RESID 16 (I): ----- 0.325 ----- 1.002 2.577 -0.393 RESID 17 (S): ----- 0.132 ----- -0.060 1.065 0.795 RESID 18 (I): ----- 0.927 ----- -0.447 0.761 0.795 RESID 19 (S): ----- 0.923 ----- -0.114 1.301 1.180 RESID 20 (Q): ----- -0.260 ----- 2.991 2.132 -0.148 RESID 21 (L): ----- 0.573 ----- -0.150 0.817 0.202 RESID 22 (N): ----- -0.149 ----- -0.053 -0.060 0.887 RESID 23 (K): ----- -0.741 ----- 3.878 -1.368 ----- RESID 24 (N): ----- 0.215 ----- 1.260 -0.615 0.351 RESID 25 (V): ----- -0.324 ----- 1.624 -0.813 0.079 RESID 26 (W): ----- -0.095 ----- 0.374 -1.998 0.134 RESID 27 (V): ----- 0.201 ----- 0.203 1.482 1.379 RESID 28 (H): ----- 0.710 ----- -0.565 3.091 -0.294 RESID 29 (T): ----- 1.170 ----- 0.367 3.469 0.544 RESID 30 (E): ----- 1.316 ----- -0.973 3.450 0.619 RESID 31 (L): ----- 0.089 ----- ----- 1.251 0.619 RESID 32 (G): ----- ----- ----- -1.838 ----- -0.129 RESID 33 (S): ----- 0.461 ----- -1.806 1.335 -0.341 RESID 34 (F): ----- 0.334 ----- ----- 4.465 -0.442 RESID 35 (N): ----- -0.176 ----- 0.329 -0.397 ----- RESID 36 (G): ----- ----- ----- 0.826 ----- 0.246 RESID 37 (E): ----- 0.030 ----- 0.089 1.702 -0.657 RESID 38 (A): ----- 0.559 ----- -0.918 0.020 -0.282 RESID 39 (V): ----- 0.425 ----- 0.609 3.250 0.345 RESID 40 (P): ----- 0.713 ----- 0.070 1.254 ----- RESID 41 (S): ----- -0.176 ----- ----- 0.635 -0.295 RESID 42 (N): ----- 1.930 ----- -2.688 3.786 0.779 RESID 43 (G): ----- ----- ----- -0.254 ----- 0.542 RESID 44 (L): ----- 0.609 ----- -1.695 3.532 1.024 RESID 45 (V): ----- -0.299 ----- 2.006 2.399 0.922 RESID 46 (L): ----- 0.462 ----- -0.721 0.373 0.620 RESID 47 (N): ----- -0.155 ----- ----- -0.146 0.294 RESID 48 (T): ----- 0.505 ----- -0.292 0.423 -0.426 RESID 49 (S): ----- -0.267 ----- 1.061 -0.603 ----- RESID 50 (K): ----- 0.344 ----- ----- 0.546 0.396 RESID 51 (G): ----- ----- ----- -0.214 ----- -0.333 RESID 52 (L): ----- 0.725 ----- -1.389 1.011 0.904 RESID 53 (V): ----- -0.049 ----- 0.175 -0.026 0.936 RESID 54 (L): ----- 0.550 ----- -0.874 -0.997 0.707 RESID 55 (V): ----- 0.319 ----- 1.105 0.402 0.740 RESID 56 (D): ----- 0.496 ----- ----- 0.847 0.785 RESID 57 (S): ----- -0.071 ----- -2.954 2.118 -0.076 RESID 58 (S): ----- -0.165 ----- 1.032 -0.176 -0.501 RESID 59 (W): ----- -0.478 ----- -1.099 1.628 -1.236 RESID 60 (D): ----- -0.452 ----- -0.238 -1.438 -0.684 RESID 61 (D): ----- 0.197 ----- 1.590 1.969 -0.136 RESID 62 (K): ----- -0.059 ----- 1.602 0.415 -0.437 RESID 63 (L): ----- -0.054 ----- 0.820 1.940 1.852 RESID 64 (T): ----- 0.449 ----- 1.418 0.333 -0.633 RESID 65 (K): ----- -0.220 ----- 0.999 0.302 0.550 RESID 66 (E): ----- -0.099 ----- ----- 0.599 -0.449 RESID 67 (L): ----- -0.293 ----- 2.137 -1.020 0.952 RESID 68 (I): ----- -0.841 ----- 2.173 -0.720 0.337 RESID 69 (E): ----- -0.248 ----- 2.537 0.173 -0.019 RESID 70 (M): ----- -0.783 ----- 3.124 -1.260 0.659 RESID 71 (V): ----- -0.238 ----- -0.642 -0.288 0.894 RESID 72 (E): ----- 0.082 ----- 2.068 -0.059 0.826 RESID 74 (K): ----- -0.176 ----- 0.298 -0.788 -0.167 RESID 75 (F): ----- 0.041 ----- 0.069 -0.255 0.286 RESID 76 (Q): ----- 0.047 ----- -0.464 -0.307 -0.640 RESID 77 (K): ----- -0.069 ----- 0.473 3.065 -0.153 RESID 78 (R): ----- -0.122 ----- -0.898 0.927 -0.430 RESID 79 (V): ----- 0.595 ----- -0.537 0.166 1.486 RESID 80 (T): ----- -0.137 ----- 1.598 -1.071 0.578 RESID 81 (D): ----- 0.422 ----- -0.463 2.347 -0.312 RESID 82 (V): ----- 1.187 ----- -1.657 0.388 0.405 RESID 83 (I): ----- 0.020 ----- -0.162 1.842 0.848 RESID 84 (I): ----- 0.680 ----- -0.429 -0.596 0.081 RESID 85 (T): ----- 0.187 ----- 1.831 0.134 2.575 RESID 86 (H): ----- -0.143 ----- ----- -3.585 ----- RESID 87 (A): ----- 0.033 ----- 0.299 -0.383 0.376 RESID 88 (H): ----- 0.761 ----- -2.339 2.418 -1.623 RESID 89 (A): ----- -0.346 ----- 1.426 0.574 ----- RESID 90 (D): ----- -1.007 ----- 2.389 -4.742 0.125 RESID 91 (R): ----- -0.860 ----- -0.424 1.538 -1.081 RESID 92 (I): ----- -0.665 ----- 1.368 6.507 0.058 RESID 93 (G): ----- ----- ----- 0.132 ----- 0.512 RESID 94 (G): ----- ----- ----- 0.479 ----- -0.512 RESID 95 (I): ----- 0.215 ----- 0.305 0.189 -0.064 RESID 96 (K): ----- -0.150 ----- 2.757 0.096 0.792 RESID 97 (T): ----- -0.473 ----- 3.136 -0.684 -0.009 RESID 98 (L): ----- -0.389 ----- 1.159 -1.729 0.400 RESID 99 (K): ----- -0.280 ----- ----- ----- -0.115 RESID 100 (E): ----- -0.308 ----- 2.193 -1.322 0.691 RESID 101 (R): ----- 0.032 ----- -1.371 0.483 -0.185 RESID 102 (G): ----- ----- ----- 2.034 ----- 0.132 RESID 103 (I): ----- -0.603 ----- 1.457 -0.108 -0.147 RESID 104 (K): ----- -0.230 ----- 1.594 0.958 -0.884 RESID 105 (A): ----- 0.024 ----- -0.986 -0.852 -0.093 RESID 106 (H): ----- 0.595 ----- -0.723 -0.670 0.558 RESID 107 (S): ----- 0.429 ----- 1.117 1.881 0.190 RESID 108 (T): ----- 0.346 ----- 1.028 1.048 2.102 RESID 109 (A): ----- 0.009 ----- 1.399 -0.385 0.771 RESID 110 (L): ----- 0.000 ----- 1.102 -0.538 0.286 RESID 111 (T): ----- 0.151 ----- -0.132 -0.698 0.372 RESID 112 (A): ----- -0.528 ----- 3.316 -1.176 -0.092 RESID 113 (E): ----- -0.364 ----- 1.094 -1.162 -0.003 RESID 114 (L): ----- -0.197 ----- 1.151 1.263 0.448 RESID 115 (A): ----- -0.062 ----- 1.181 0.616 0.797 RESID 116 (K): ----- -0.012 ----- 0.980 0.360 -0.117 RESID 117 (K): ----- 0.025 ----- 0.683 0.719 0.408 RESID 118 (N): ----- 0.140 ----- 0.086 0.071 0.126 RESID 119 (G): ----- ----- ----- 1.425 ----- 0.264 RESID 120 (Y): ----- 0.138 ----- 0.188 1.465 0.271 RESID 121 (E): ----- -0.019 ----- 0.448 0.078 -0.936 RESID 122 (E): ----- -0.292 ----- 1.681 2.215 -0.356 RESID 123 (P): ----- 0.361 ----- ----- -1.720 ----- RESID 124 (L): ----- -0.014 ----- 1.351 2.135 0.440 RESID 125 (G): ----- ----- ----- 1.715 ----- -1.105 RESID 126 (D): ----- -0.409 ----- 1.740 -0.304 1.718 RESID 127 (L): ----- -0.252 ----- 1.244 -3.000 0.815 RESID 128 (Q): ----- 0.010 ----- -0.913 -0.148 -0.541 RESID 129 (T): ----- 0.255 ----- 2.621 -0.904 0.163 RESID 130 (V): ----- 0.389 ----- 0.563 1.613 -0.355 RESID 131 (T): ----- 0.043 ----- ----- 0.580 0.710 RESID 132 (N): ----- 0.505 ----- 1.048 0.673 0.423 RESID 133 (L): ----- -0.128 ----- 0.807 1.363 0.811 RESID 134 (K): ----- -0.018 ----- 0.624 0.138 0.241 RESID 135 (F): ----- 0.029 ----- -1.085 1.289 0.052 RESID 136 (G): ----- ----- ----- 2.825 ----- 0.516 RESID 137 (N): ----- 0.334 ----- ----- 0.121 ----- RESID 138 (M): ----- 0.408 ----- 0.999 0.147 0.455 RESID 139 (K): ----- 0.042 ----- ----- 1.609 -0.675 RESID 140 (V): ----- 0.287 ----- ----- 2.409 0.768 RESID 141 (E): ----- 0.430 ----- 0.191 0.837 0.459 RESID 142 (T): ----- 0.753 ----- -0.192 -1.313 1.266 RESID 143 (F): ----- 1.145 ----- -2.999 0.461 0.907 RESID 144 (Y): ----- 0.535 ----- 0.653 0.111 0.647 RESID 145 (P): ----- -0.126 ----- -0.083 0.636 ----- RESID 146 (G): ----- ----- ----- -0.224 ----- ----- RESID 147 (K): ----- -0.359 ----- 0.069 1.187 -0.027 RESID 148 (G): ----- ----- ----- 1.118 ----- -0.331 RESID 149 (H): ----- -0.484 ----- 1.655 -2.600 -0.921 RESID 150 (T): ----- -0.016 ----- ----- 1.919 0.246 RESID 151 (E): ----- -0.834 ----- 0.577 0.833 0.864 RESID 152 (D): ----- -0.235 ----- 0.852 -0.205 1.893 RESID 153 (N): ----- -0.029 ----- ----- 0.800 -1.541 RESID 154 (I): ----- 0.501 ----- 1.134 -0.297 0.232 RESID 155 (V): ----- 0.382 ----- -0.969 0.132 0.697 RESID 156 (V): ----- 0.993 ----- -1.682 2.823 -0.310 RESID 157 (W): ----- 0.255 ----- -0.852 1.283 0.863 RESID 158 (L): ----- 0.499 ----- -0.540 -1.942 -0.326 RESID 159 (P): ----- -0.468 ----- 0.620 1.042 ----- RESID 160 (Q): ----- 0.041 ----- 0.412 -0.186 0.650 RESID 161 (Y): ----- 0.140 ----- ----- 3.476 -0.496 RESID 162 (N): ----- -0.342 ----- 0.673 -0.916 -0.508 RESID 163 (I): ----- 0.027 ----- -0.461 2.636 -1.047 RESID 164 (L): ----- -0.109 ----- -0.154 -0.205 -0.394 RESID 165 (V): ----- -0.278 ----- 1.037 -0.956 1.511 RESID 166 (G): ----- ----- ----- -0.305 ----- -0.115 RESID 167 (G): ----- ----- ----- 0.675 ----- -0.335 RESID 168 (C): ----- 0.315 ----- 0.358 1.867 -0.271 RESID 169 (L): ----- -0.308 ----- -0.978 1.735 -1.074 RESID 170 (V): ----- 0.214 ----- -0.139 3.870 0.070 RESID 171 (K): ----- ----- ----- ----- ----- 0.236 RESID 172 (S): ----- -0.281 ----- 1.258 -1.260 -0.100 RESID 173 (T): ----- -1.044 ----- 0.690 -0.839 -0.247 RESID 174 (S): ----- 0.118 ----- -0.669 1.697 -0.684 RESID 175 (A): ----- 0.173 ----- 0.643 0.219 0.208 RESID 176 (K): ----- 0.223 ----- -0.864 -0.192 0.488 RESID 177 (D): ----- 0.019 ----- ----- 1.295 0.424 RESID 178 (L): ----- -0.315 ----- 0.478 0.438 -0.194 RESID 179 (G): ----- ----- ----- 1.168 ----- 1.257 RESID 180 (N): ----- 0.084 ----- 1.270 -0.131 ----- RESID 181 (V): ----- 0.934 ----- ----- 2.050 0.988 RESID 182 (A): ----- 0.108 ----- 1.485 -0.394 0.348 RESID 183 (D): ----- 0.476 ----- 0.045 1.560 -0.279 RESID 184 (A): ----- 0.107 ----- 0.936 1.282 -0.129 RESID 185 (Y): ----- -0.125 ----- 0.056 1.013 0.229 RESID 186 (V): ----- 0.111 ----- 1.919 0.379 0.265 RESID 187 (N): ----- 0.190 ----- 0.313 -0.348 0.315 RESID 188 (E): ----- -0.083 ----- 2.134 0.586 -0.019 RESID 189 (W): ----- 0.175 ----- ----- 1.764 -0.659 RESID 190 (S): ----- -0.111 ----- 1.095 -0.509 0.469 RESID 191 (T): ----- -0.166 ----- 0.577 0.052 -0.507 RESID 192 (S): ----- -0.112 ----- 1.415 -0.945 0.403 RESID 193 (I): ----- -0.184 ----- 1.566 -0.344 -0.232 RESID 194 (E): ----- 0.006 ----- 1.096 0.280 0.832 RESID 195 (N): ----- -0.116 ----- 0.409 -0.350 1.129 RESID 196 (V): ----- -0.513 ----- 2.946 0.195 -0.280 RESID 197 (L): ----- -0.728 ----- 2.038 0.796 1.029 RESID 198 (K): ----- -0.427 ----- 0.845 0.292 0.400 RESID 199 (R): ----- -0.803 ----- 0.897 -1.721 -0.595 RESID 200 (Y): ----- 0.188 ----- -1.022 -0.591 -0.319 RESID 201 (R): ----- 0.236 ----- -0.631 1.383 -0.184 RESID 202 (N): ----- 0.371 ----- -1.105 0.807 0.327 RESID 203 (I): ----- -0.557 ----- 2.345 0.560 0.265 RESID 204 (N): ----- 0.476 ----- 0.092 -0.307 0.334 RESID 205 (A): ----- 0.288 ----- -0.240 0.458 -0.162 RESID 206 (V): ----- 0.239 ----- -0.476 0.125 0.362 RESID 207 (V): ----- 0.113 ----- ----- 1.658 -0.093 RESID 208 (P): ----- 0.157 ----- -0.329 0.252 ----- RESID 209 (G): ----- ----- ----- 2.206 ----- -1.124 RESID 210 (H): ----- -0.602 ----- -0.050 -2.085 0.522 RESID 211 (G): ----- ----- ----- -1.458 ----- 0.677 RESID 212 (E): ----- -0.334 ----- 2.448 -1.167 0.442 RESID 213 (V): ----- -0.223 ----- 0.988 0.663 -0.137 RESID 214 (G): ----- ----- ----- 0.292 ----- -0.636 RESID 215 (D): ----- 0.074 ----- -0.791 -2.139 0.567 RESID 216 (K): ----- -0.153 ----- 1.050 0.487 -0.155 RESID 217 (G): ----- ----- ----- 0.695 ----- 0.866 RESID 218 (L): ----- 0.052 ----- 2.811 -0.032 0.632 RESID 219 (L): ----- -0.055 ----- 1.305 -1.199 0.225 RESID 220 (L): ----- 0.099 ----- 0.140 -0.370 -0.594 RESID 221 (H): ----- 0.179 ----- -0.018 0.664 0.976 RESID 222 (T): ----- 0.727 ----- 2.028 0.263 -0.041 RESID 223 (L): ----- 0.148 ----- -0.098 0.231 -0.215 RESID 224 (D): ----- -0.085 ----- 0.527 -0.712 0.055 RESID 225 (L): ----- -0.242 ----- 0.321 -0.114 -0.091 RESID 226 (L): ----- -0.483 ----- 2.079 2.210 -0.569 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 242 Average Difference: -0.065 +/- 0.458 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: 1.325 ppm Count: 201 Average Difference: -0.493 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 201 Average Difference: -0.468 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 209 Average Difference: -0.183 +/- 0.646 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.614 -0.236 RESID 3 (K): CA 56.704 56.704 55.903 0.801 RESID 3 (K): CB 33.587 33.587 34.399 -0.812 RESID 4 (V): HA 4.166 4.166 4.422 -0.256 RESID 4 (V): CA 62.414 62.414 61.251 1.163 RESID 4 (V): CB 33.042 33.042 32.660 0.382 RESID 4 (V): H 8.207 8.207 8.082 0.125 RESID 5 (E): HA 4.383 4.383 4.503 -0.120 RESID 5 (E): CA 56.474 56.474 55.996 0.478 RESID 5 (E): CB 30.900 30.900 31.668 -0.768 RESID 5 (E): H 8.496 8.496 8.370 0.126 RESID 6 (K): HA 4.445 4.445 4.335 0.110 RESID 6 (K): CA 56.320 56.320 56.364 -0.044 RESID 6 (K): CB 33.430 33.430 32.800 0.630 RESID 6 (K): H 8.362 8.362 8.382 -0.020 RESID 7 (T): HA 4.306 4.306 4.315 -0.009 RESID 7 (T): CA 63.537 63.537 63.550 -0.013 RESID 7 (T): CB 69.805 69.805 68.782 1.023 RESID 7 (T): H 8.335 8.335 8.145 0.190 RESID 8 (V): HA 5.140 5.140 4.157 0.983 RESID 8 (V): CA 61.566 61.566 63.682 -2.116 RESID 8 (V): CB 35.132 35.132 32.378 2.754 RESID 8 (V): H 8.098 8.098 7.780 0.318 RESID 9 (I): HA 4.495 4.495 4.399 0.096 RESID 9 (I): CA 60.651 60.651 60.620 0.031 RESID 9 (I): CB 40.509 40.509 37.965 2.544 RESID 9 (I): H 9.300 9.300 9.225 0.075 RESID 10 (K): HA 5.588 5.588 5.096 0.492 RESID 10 (K): CA 54.756 54.756 54.725 0.031 RESID 10 (K): CB 37.276 37.276 34.286 2.990 RESID 10 (K): H 8.561 8.561 8.460 0.101 RESID 11 (N): HA 4.809 4.809 4.541 0.268 RESID 11 (N): CA 51.953 51.953 52.451 -0.498 RESID 11 (N): CB 37.993 37.993 39.078 -1.085 RESID 11 (N): H 8.456 8.456 8.057 0.399 RESID 12 (E): HA 4.081 4.081 3.960 0.121 RESID 12 (E): CA 60.495 60.495 59.031 1.464 RESID 12 (E): CB 29.771 29.771 29.164 0.607 RESID 12 (E): H 8.941 8.941 8.826 0.115 RESID 13 (T): HA 4.334 4.334 4.158 0.176 RESID 13 (T): CA 61.759 61.759 63.035 -1.276 RESID 13 (T): CB 69.748 69.748 69.042 0.706 RESID 13 (T): H 7.430 7.430 7.818 -0.388 RESID 14 (G): CA 46.433 46.433 45.662 0.771 RESID 14 (G): H 7.677 7.677 8.151 -0.474 RESID 15 (T): HA 4.211 4.211 4.280 -0.069 RESID 15 (T): CA 63.409 63.409 65.604 -2.195 RESID 15 (T): CB 70.287 70.287 69.522 0.765 RESID 15 (T): H 8.167 8.167 7.900 0.267 RESID 16 (I): HA 5.053 5.053 4.595 0.458 RESID 16 (I): CA 61.456 61.456 60.683 0.773 RESID 16 (I): CB 41.838 41.838 38.238 3.600 RESID 16 (I): H 7.895 7.895 8.314 -0.419 RESID 17 (S): HA 5.598 5.598 5.679 -0.081 RESID 17 (S): CA 56.590 56.590 56.269 0.321 RESID 17 (S): CB 66.972 66.972 65.972 1.000 RESID 17 (S): H 9.156 9.156 8.199 0.957 RESID 18 (I): HA 5.890 5.890 5.014 0.876 RESID 18 (I): CA 59.634 59.634 60.260 -0.626 RESID 18 (I): CB 41.010 41.010 40.644 0.366 RESID 18 (I): H 9.435 9.435 8.954 0.481 RESID 19 (S): HA 5.660 5.660 4.743 0.917 RESID 19 (S): CA 56.536 56.536 56.269 0.267 RESID 19 (S): CB 65.969 65.969 64.650 1.319 RESID 19 (S): H 9.409 9.409 8.315 1.094 RESID 20 (Q): HA 2.935 2.935 3.110 -0.175 RESID 20 (Q): CA 58.551 58.551 55.527 3.024 RESID 20 (Q): CB 29.128 29.128 27.181 1.947 RESID 20 (Q): H 8.327 8.327 8.421 -0.094 RESID 21 (L): HA 4.499 4.499 3.927 0.572 RESID 21 (L): CA 56.534 56.534 56.757 -0.223 RESID 21 (L): CB 42.997 42.997 42.230 0.767 RESID 21 (L): H 8.612 8.612 8.416 0.196 RESID 22 (N): HA 4.477 4.477 4.632 -0.155 RESID 22 (N): CA 52.628 52.628 52.687 -0.059 RESID 22 (N): CB 39.604 39.604 39.685 -0.081 RESID 22 (N): H 8.268 8.268 7.386 0.882 RESID 23 (K): HA 3.970 3.970 4.466 -0.496 RESID 23 (K): CA 60.344 60.344 56.496 3.848 RESID 23 (K): CB 32.608 32.608 34.097 -1.489 RESID 24 (N): HA 5.211 5.211 4.960 0.251 RESID 24 (N): CA 54.380 54.380 53.086 1.294 RESID 24 (N): CB 40.912 40.912 41.704 -0.792 RESID 24 (N): H 8.328 8.328 7.939 0.389 RESID 25 (V): HA 4.871 4.871 5.263 -0.392 RESID 25 (V): CA 62.870 62.870 61.528 1.342 RESID 25 (V): CB 34.073 34.073 34.568 -0.495 RESID 25 (V): H 7.644 7.644 7.637 0.007 RESID 26 (W): HA 5.368 5.368 5.426 -0.058 RESID 26 (W): CA 55.723 55.723 55.423 0.300 RESID 26 (W): CB 31.218 31.218 32.794 -1.576 RESID 26 (W): H 9.500 9.500 9.367 0.133 RESID 27 (V): HA 4.840 4.840 4.621 0.219 RESID 27 (V): CA 61.989 61.989 61.714 0.275 RESID 27 (V): CB 34.414 34.414 33.594 0.820 RESID 27 (V): H 9.973 9.973 8.526 1.447 RESID 28 (H): HA 5.788 5.788 5.279 0.509 RESID 28 (H): CA 53.915 53.915 54.108 -0.193 RESID 28 (H): CB 33.116 33.116 29.982 3.134 RESID 28 (H): H 8.488 8.488 8.673 -0.185 RESID 29 (T): HA 6.038 6.038 4.769 1.269 RESID 29 (T): CA 61.685 61.685 62.072 -0.387 RESID 29 (T): CB 73.018 73.018 69.698 3.320 RESID 29 (T): H 9.423 9.423 8.974 0.449 RESID 30 (E): HA 6.036 6.036 4.605 1.431 RESID 30 (E): CA 54.886 54.886 56.320 -1.434 RESID 30 (E): CB 34.190 34.190 30.440 3.750 RESID 30 (E): H 9.119 9.119 8.567 0.552 RESID 31 (L): HA 4.692 4.692 4.476 0.216 RESID 31 (L): CB 43.142 43.142 42.130 1.012 RESID 31 (L): H 8.889 8.889 7.982 0.907 RESID 32 (G): CA 43.240 43.240 44.356 -1.116 RESID 32 (G): H 8.195 8.195 8.049 0.146 RESID 33 (S): HA 4.806 4.806 4.460 0.346 RESID 33 (S): CA 57.066 57.066 57.312 -0.246 RESID 33 (S): CB 64.237 64.237 63.647 0.590 RESID 33 (S): H 7.508 7.508 7.781 -0.273 RESID 34 (F): HA 4.717 4.717 4.245 0.472 RESID 34 (F): CB 41.266 41.266 37.224 4.042 RESID 34 (F): H 8.610 8.610 9.134 -0.524 RESID 35 (N): HA 4.315 4.315 4.406 -0.091 RESID 35 (N): CA 54.093 54.093 54.233 -0.140 RESID 35 (N): CB 37.913 37.913 37.580 0.333 RESID 36 (G): CA 45.698 45.698 44.919 0.779 RESID 36 (G): H 8.419 8.419 8.027 0.392 RESID 37 (E): HA 4.569 4.569 4.532 0.037 RESID 37 (E): CA 54.899 54.899 54.323 0.576 RESID 37 (E): CB 32.441 32.441 30.338 2.103 RESID 37 (E): H 7.712 7.712 7.616 0.096 RESID 38 (A): HA 4.840 4.840 4.120 0.720 RESID 38 (A): CA 51.615 51.615 52.892 -1.278 RESID 38 (A): CB 19.302 19.302 19.261 0.041 RESID 38 (A): H 8.450 8.450 8.595 -0.145 RESID 39 (V): HA 4.773 4.773 4.381 0.392 RESID 39 (V): CA 59.242 59.242 57.553 1.689 RESID 39 (V): CB 35.111 35.111 32.144 2.967 RESID 39 (V): H 8.557 8.557 7.611 0.946 RESID 40 (P): HA 5.589 5.589 4.994 0.595 RESID 40 (P): CA 62.680 62.680 62.462 0.219 RESID 40 (P): CB 32.615 32.615 31.527 1.088 RESID 41 (S): HA 4.712 4.712 5.003 -0.291 RESID 41 (S): CB 64.367 64.367 63.983 0.384 RESID 41 (S): H 8.732 8.732 9.072 -0.340 RESID 42 (N): HA 6.349 6.349 4.446 1.903 RESID 42 (N): CA 51.326 51.326 53.961 -2.635 RESID 42 (N): CB 42.706 42.706 39.078 3.627 RESID 42 (N): H 8.725 8.725 7.831 0.894 RESID 43 (G): CA 44.288 44.288 44.738 -0.450 RESID 43 (G): H 8.642 8.642 8.022 0.620 RESID 44 (L): HA 5.740 5.740 5.100 0.640 RESID 44 (L): CA 53.296 53.296 55.001 -1.704 RESID 44 (L): CB 49.798 49.798 46.160 3.638 RESID 44 (L): H 9.024 9.024 7.989 1.035 RESID 45 (V): HA 4.545 4.545 4.779 -0.234 RESID 45 (V): CA 62.444 62.444 61.281 1.163 RESID 45 (V): CB 34.499 34.499 31.955 2.544 RESID 45 (V): H 10.013 10.013 8.661 1.352 RESID 46 (L): HA 5.130 5.130 4.595 0.535 RESID 46 (L): CA 53.133 53.133 53.989 -0.856 RESID 46 (L): CB 42.455 42.455 41.994 0.461 RESID 46 (L): H 9.523 9.523 8.829 0.694 RESID 47 (N): HA 4.682 4.682 4.820 -0.138 RESID 47 (N): CB 38.256 38.256 38.177 0.079 RESID 47 (N): H 8.831 8.831 8.458 0.373 RESID 48 (T): HA 5.189 5.189 4.718 0.471 RESID 48 (T): CA 60.329 60.329 60.524 -0.195 RESID 48 (T): CB 72.150 72.150 72.160 -0.010 RESID 48 (T): H 7.352 7.352 7.657 -0.305 RESID 49 (S): HA 4.292 4.292 4.535 -0.243 RESID 49 (S): CA 60.533 60.533 60.200 0.333 RESID 49 (S): CB 63.182 63.182 63.617 -0.435 RESID 50 (K): HA 4.700 4.700 4.351 0.349 RESID 50 (K): CB 33.619 33.619 33.106 0.513 RESID 50 (K): H 8.127 8.127 7.699 0.428 RESID 51 (G): CA 44.806 44.806 45.005 -0.199 RESID 51 (G): H 7.289 7.289 7.629 -0.340 RESID 52 (L): HA 5.190 5.190 4.609 0.581 RESID 52 (L): CA 53.896 53.896 55.284 -1.388 RESID 52 (L): CB 44.343 44.343 43.600 0.743 RESID 52 (L): H 8.998 8.998 8.069 0.929 RESID 53 (V): HA 4.860 4.860 4.913 -0.053 RESID 53 (V): CA 60.094 60.094 61.012 -0.918 RESID 53 (V): CB 34.861 34.861 35.303 -0.442 RESID 53 (V): H 8.591 8.591 7.672 0.919 RESID 54 (L): HA 5.647 5.647 5.129 0.518 RESID 54 (L): CA 52.868 52.868 53.687 -0.819 RESID 54 (L): CB 44.037 44.037 45.291 -1.254 RESID 54 (L): H 8.559 8.559 7.828 0.731 RESID 55 (V): HA 4.390 4.390 4.034 0.356 RESID 55 (V): CA 64.281 64.281 63.198 1.083 RESID 55 (V): CB 31.585 31.585 30.556 1.029 RESID 55 (V): H 9.341 9.341 8.568 0.773 RESID 56 (D): HA 4.675 4.675 4.183 0.492 RESID 56 (D): CB 41.731 41.731 40.778 0.953 RESID 56 (D): H 9.284 9.284 8.668 0.616 RESID 57 (S): HA 4.371 4.371 4.395 -0.024 RESID 57 (S): CA 55.374 55.374 58.918 -3.544 RESID 57 (S): CB 66.187 66.187 64.141 2.045 RESID 57 (S): H 8.251 8.251 8.358 -0.107 RESID 58 (S): HA 4.428 4.428 4.642 -0.214 RESID 58 (S): CA 57.504 57.504 56.768 0.736 RESID 58 (S): CB 64.244 64.244 64.496 -0.252 RESID 58 (S): H 7.545 7.545 7.922 -0.377 RESID 59 (W): HA 4.227 4.227 4.740 -0.513 RESID 59 (W): CA 58.791 58.791 59.942 -1.151 RESID 59 (W): CB 31.680 31.680 30.095 1.585 RESID 59 (W): H 7.561 7.561 8.752 -1.191 RESID 60 (D): HA 4.608 4.608 5.122 -0.514 RESID 60 (D): CA 52.786 52.786 53.043 -0.257 RESID 60 (D): CB 42.867 42.867 44.541 -1.674 RESID 60 (D): H 7.319 7.319 7.994 -0.675 RESID 61 (D): HA 4.582 4.582 4.276 0.306 RESID 61 (D): CA 59.300 59.300 57.567 1.733 RESID 61 (D): CB 42.475 42.475 40.526 1.950 RESID 61 (D): H 8.803 8.803 8.944 -0.141 RESID 62 (K): HA 4.081 4.081 4.132 -0.051 RESID 62 (K): CA 60.465 60.465 58.791 1.674 RESID 62 (K): CB 32.361 32.361 31.660 0.701 RESID 62 (K): H 8.179 8.179 8.410 -0.231 RESID 63 (L): HA 4.210 4.210 4.188 0.022 RESID 63 (L): CA 58.014 58.014 57.305 0.709 RESID 63 (L): CB 44.077 44.077 42.045 2.032 RESID 63 (L): H 9.535 9.535 7.842 1.693 RESID 64 (T): HA 4.248 4.248 3.792 0.456 RESID 64 (T): CA 67.957 67.957 66.626 1.331 RESID 64 (T): CB 68.699 68.699 68.478 0.221 RESID 64 (T): H 7.692 7.692 8.349 -0.657 RESID 65 (K): HA 3.676 3.676 3.853 -0.177 RESID 65 (K): CA 61.286 61.286 60.474 0.812 RESID 65 (K): CB 32.666 32.666 32.299 0.367 RESID 65 (K): H 8.615 8.615 8.101 0.514 RESID 66 (E): HA 4.041 4.041 4.140 -0.099 RESID 66 (E): CB 29.628 29.628 29.015 0.613 RESID 66 (E): H 7.586 7.586 8.031 -0.445 RESID 67 (L): HA 4.026 4.026 4.326 -0.300 RESID 67 (L): CA 58.784 58.784 56.609 2.175 RESID 67 (L): CB 41.948 41.948 42.985 -1.037 RESID 67 (L): H 8.454 8.454 7.462 0.992 RESID 68 (I): HA 3.426 3.426 4.213 -0.787 RESID 68 (I): CA 65.687 65.687 63.568 2.119 RESID 68 (I): CB 37.808 37.808 38.456 -0.648 RESID 68 (I): H 8.314 8.314 7.942 0.372 RESID 69 (E): HA 4.041 4.041 4.236 -0.195 RESID 69 (E): CA 60.105 60.105 58.357 1.748 RESID 69 (E): CB 29.366 29.366 29.285 0.081 RESID 69 (E): H 8.324 8.324 8.284 0.040 RESID 70 (M): HA 4.040 4.040 4.732 -0.692 RESID 70 (M): CA 60.006 60.006 57.696 2.310 RESID 70 (M): CB 34.116 34.116 34.606 -0.490 RESID 70 (M): H 8.369 8.369 7.579 0.790 RESID 71 (V): HA 3.993 3.993 4.272 -0.279 RESID 71 (V): CA 65.626 65.626 65.856 -0.230 RESID 71 (V): CB 31.191 31.191 31.135 0.056 RESID 71 (V): H 8.440 8.440 7.545 0.895 RESID 72 (E): HA 4.503 4.503 4.481 0.022 RESID 72 (E): CA 60.433 60.433 58.592 1.841 RESID 72 (E): CB 29.017 29.017 28.894 0.123 RESID 72 (E): H 8.811 8.811 7.955 0.856 RESID 74 (K): HA 3.922 3.922 4.106 -0.184 RESID 74 (K): CA 58.588 58.588 58.221 0.367 RESID 74 (K): CB 31.709 31.709 32.498 -0.789 RESID 74 (K): H 7.687 7.687 7.855 -0.168 RESID 75 (F): HA 4.440 4.440 4.389 0.051 RESID 75 (F): CA 58.772 58.772 58.500 0.272 RESID 75 (F): CB 39.379 39.379 39.625 -0.246 RESID 75 (F): H 8.127 8.127 7.863 0.264 RESID 76 (Q): HA 3.957 3.957 3.943 0.014 RESID 76 (Q): CA 56.795 56.795 57.337 -0.542 RESID 76 (Q): CB 26.072 26.072 26.416 -0.344 RESID 76 (Q): H 7.769 7.769 8.384 -0.615 RESID 77 (K): HA 4.574 4.574 4.642 -0.068 RESID 77 (K): CA 54.931 54.931 54.467 0.464 RESID 77 (K): CB 37.867 37.867 34.908 2.959 RESID 77 (K): H 7.503 7.503 7.671 -0.168 RESID 78 (R): HA 4.524 4.524 4.610 -0.086 RESID 78 (R): CA 54.593 54.593 55.640 -1.047 RESID 78 (R): CB 31.957 31.957 30.813 1.144 RESID 78 (R): H 8.090 8.090 8.516 -0.426 RESID 79 (V): HA 4.552 4.552 3.982 0.570 RESID 79 (V): CA 62.491 62.491 63.286 -0.795 RESID 79 (V): CB 31.697 31.697 31.396 0.301 RESID 79 (V): H 10.154 10.154 8.750 1.404 RESID 80 (T): HA 4.604 4.604 4.734 -0.130 RESID 80 (T): CA 62.781 62.781 61.120 1.661 RESID 80 (T): CB 69.455 69.455 70.210 -0.755 RESID 80 (T): H 9.008 9.008 8.369 0.639 RESID 81 (D): HA 5.777 5.777 5.507 0.270 RESID 81 (D): CA 53.369 53.369 53.869 -0.500 RESID 81 (D): CB 47.963 47.963 45.334 2.628 RESID 81 (D): H 7.196 7.196 7.539 -0.343 RESID 82 (V): HA 5.518 5.518 4.341 1.177 RESID 82 (V): CA 59.651 59.651 61.237 -1.586 RESID 82 (V): CB 36.546 36.546 35.905 0.641 RESID 82 (V): H 9.421 9.421 8.947 0.474 RESID 83 (I): HA 4.460 4.460 4.345 0.115 RESID 83 (I): CA 61.120 61.120 61.654 -0.534 RESID 83 (I): CB 40.865 40.865 38.950 1.915 RESID 83 (I): H 8.866 8.866 8.120 0.746 RESID 84 (I): HA 5.032 5.032 4.424 0.608 RESID 84 (I): CA 58.584 58.584 59.216 -0.632 RESID 84 (I): CB 37.842 37.842 37.090 0.752 RESID 84 (I): H 8.715 8.715 8.803 -0.088 RESID 85 (T): HA 4.403 4.403 4.104 0.299 RESID 85 (T): CA 64.356 64.356 63.436 0.920 RESID 85 (T): CB 69.979 69.979 69.491 0.488 RESID 85 (T): H 11.063 11.063 8.626 2.437 RESID 86 (H): HA 4.702 4.702 5.263 -0.561 RESID 86 (H): CB 28.009 28.009 31.985 -3.976 RESID 87 (A): HA 4.349 4.349 4.473 -0.124 RESID 87 (A): CA 51.960 51.960 51.348 0.612 RESID 87 (A): CB 17.679 17.679 18.343 -0.664 RESID 87 (A): H 8.799 8.799 8.822 -0.022 RESID 88 (H): HA 5.411 5.411 4.653 0.758 RESID 88 (H): CA 52.906 52.906 55.061 -2.155 RESID 88 (H): CB 36.401 36.401 34.212 2.189 RESID 88 (H): H 6.125 6.125 7.903 -1.778 RESID 89 (A): HA 3.785 3.785 4.141 -0.356 RESID 89 (A): CA 56.391 56.391 54.988 1.403 RESID 89 (A): CB 20.186 20.186 19.386 0.800 RESID 90 (D): HA 2.755 2.755 3.752 -0.997 RESID 90 (D): CA 56.120 56.120 53.648 2.472 RESID 90 (D): CB 34.965 34.965 39.687 -4.722 RESID 90 (D): H 8.595 8.595 8.459 0.136 RESID 91 (R): HA 3.955 3.955 4.723 -0.768 RESID 91 (R): CA 54.973 54.973 56.140 -1.167 RESID 91 (R): CB 33.670 33.670 32.687 0.983 RESID 91 (R): H 6.699 6.699 7.890 -1.191 RESID 92 (I): HA 3.946 3.946 4.444 -0.498 RESID 92 (I): CA 61.175 61.175 60.566 0.609 RESID 92 (I): CB 42.947 42.947 36.526 6.421 RESID 92 (I): H 7.609 7.609 7.640 -0.031 RESID 93 (G): CA 47.620 47.620 47.734 -0.114 RESID 93 (G): H 8.290 8.290 7.730 0.560 RESID 94 (G): CA 44.662 44.662 44.085 0.577 RESID 94 (G): H 7.264 7.264 7.683 -0.419 RESID 95 (I): HA 3.922 3.922 3.724 0.198 RESID 95 (I): CA 64.048 64.048 64.064 -0.016 RESID 95 (I): CB 38.544 38.544 38.337 0.207 RESID 95 (I): H 8.144 8.144 8.257 -0.113 RESID 96 (K): HA 3.937 3.937 4.035 -0.098 RESID 96 (K): CA 61.586 61.586 59.251 2.335 RESID 96 (K): CB 31.783 31.783 32.065 -0.282 RESID 96 (K): H 9.235 9.235 8.505 0.730 RESID 97 (T): HA 3.836 3.836 4.264 -0.428 RESID 97 (T): CA 67.649 67.649 64.725 2.924 RESID 97 (T): CB 68.340 68.340 69.400 -1.060 RESID 97 (T): H 7.922 7.922 7.941 -0.019 RESID 98 (L): HA 3.797 3.797 4.344 -0.547 RESID 98 (L): CA 58.337 58.337 57.176 1.161 RESID 98 (L): CB 39.572 39.572 41.781 -2.209 RESID 98 (L): H 7.707 7.707 7.948 -0.241 RESID 99 (K): HA 4.090 4.090 4.340 -0.250 RESID 99 (K): H 8.288 8.288 8.262 0.026 RESID 100 (E): HA 4.091 4.091 4.371 -0.280 RESID 100 (E): CA 59.684 59.684 57.359 2.325 RESID 100 (E): CB 29.818 29.818 29.739 0.079 RESID 100 (E): H 8.482 8.482 8.165 0.317 RESID 101 (R): HA 4.413 4.413 4.462 -0.049 RESID 101 (R): CA 55.872 55.872 56.741 -0.869 RESID 101 (R): CB 31.812 31.812 31.496 0.316 RESID 101 (R): H 7.492 7.492 7.696 -0.204 RESID 102 (G): CA 46.580 46.580 44.793 1.787 RESID 102 (G): H 7.870 7.870 7.700 0.170 RESID 103 (I): HA 3.591 3.591 4.354 -0.763 RESID 103 (I): CA 61.687 61.687 59.893 1.794 RESID 103 (I): CB 38.605 38.605 38.557 0.048 RESID 103 (I): H 8.077 8.077 8.561 -0.484 RESID 104 (K): HA 3.982 3.982 4.149 -0.167 RESID 104 (K): CA 57.339 57.339 56.018 1.321 RESID 104 (K): CB 33.325 33.325 32.291 1.034 RESID 104 (K): H 7.430 7.430 8.283 -0.853 RESID 105 (A): HA 4.940 4.940 4.751 0.189 RESID 105 (A): CA 49.531 49.531 50.552 -1.021 RESID 105 (A): CB 18.313 18.313 19.126 -0.813 RESID 105 (A): H 8.607 8.607 8.552 0.055 RESID 106 (H): HA 5.099 5.099 4.498 0.601 RESID 106 (H): CA 56.337 56.337 56.984 -0.647 RESID 106 (H): CB 29.845 29.845 30.330 -0.485 RESID 106 (H): H 9.275 9.275 8.238 1.037 RESID 107 (S): HA 4.984 4.984 4.610 0.374 RESID 107 (S): CA 58.758 58.758 57.390 1.368 RESID 107 (S): CB 67.454 67.454 65.981 1.473 RESID 107 (S): H 8.499 8.499 8.269 0.230 RESID 108 (T): HA 4.884 4.884 4.513 0.371 RESID 108 (T): CA 62.078 62.078 61.311 0.767 RESID 108 (T): CB 70.692 70.692 69.536 1.156 RESID 108 (T): H 10.133 10.133 8.383 1.750 RESID 109 (A): HA 4.142 4.142 4.150 -0.008 RESID 109 (A): CA 56.112 56.112 54.752 1.360 RESID 109 (A): CB 18.161 18.161 18.359 -0.198 RESID 109 (A): H 9.023 9.023 8.416 0.607 RESID 110 (L): HA 4.214 4.214 4.162 0.052 RESID 110 (L): CA 58.030 58.030 57.099 0.930 RESID 110 (L): CB 41.126 41.126 40.854 0.272 RESID 110 (L): H 8.186 8.186 8.161 0.025 RESID 111 (T): HA 4.072 4.072 4.087 -0.015 RESID 111 (T): CA 66.640 66.640 66.103 0.537 RESID 111 (T): CB 67.838 67.838 68.541 -0.703 RESID 111 (T): H 8.100 8.100 8.122 -0.022 RESID 112 (A): HA 3.830 3.830 4.492 -0.662 RESID 112 (A): CA 56.145 56.145 52.287 3.858 RESID 112 (A): CB 17.510 17.510 18.436 -0.926 RESID 112 (A): H 7.431 7.431 7.491 -0.060 RESID 113 (E): HA 4.080 4.080 4.425 -0.345 RESID 113 (E): CA 59.571 59.571 57.216 2.355 RESID 113 (E): CB 29.823 29.823 30.945 -1.122 RESID 113 (E): H 7.959 7.959 8.324 -0.365 RESID 114 (L): HA 4.059 4.059 4.805 -0.746 RESID 114 (L): CA 58.025 58.025 54.991 3.034 RESID 114 (L): CB 41.384 41.384 40.829 0.555 RESID 114 (L): H 8.502 8.502 7.670 0.832 RESID 115 (A): HA 4.081 4.081 4.186 -0.105 RESID 115 (A): CA 56.410 56.410 55.197 1.213 RESID 115 (A): CB 18.856 18.856 18.424 0.432 RESID 115 (A): H 8.825 8.825 7.638 1.187 RESID 116 (K): HA 4.341 4.341 4.388 -0.047 RESID 116 (K): CA 59.528 59.528 58.544 0.984 RESID 116 (K): CB 32.562 32.562 31.959 0.603 RESID 116 (K): H 7.623 7.623 8.371 -0.748 RESID 117 (K): HA 4.093 4.093 4.093 -0.000 RESID 117 (K): CA 59.476 59.476 58.757 0.719 RESID 117 (K): CB 32.736 32.736 31.754 0.982 RESID 117 (K): H 8.064 8.064 8.172 -0.108 RESID 118 (N): HA 4.885 4.885 4.753 0.132 RESID 118 (N): CA 53.574 53.574 53.473 0.101 RESID 118 (N): CB 39.801 39.801 39.671 0.130 RESID 118 (N): H 7.952 7.952 7.838 0.114 RESID 119 (G): CA 46.203 46.203 44.748 1.455 RESID 119 (G): H 7.761 7.761 7.524 0.237 RESID 120 (Y): HA 4.813 4.813 4.763 0.050 RESID 120 (Y): CA 57.818 57.818 57.021 0.797 RESID 120 (Y): CB 40.701 40.701 39.541 1.160 RESID 120 (Y): H 8.246 8.246 8.170 0.076 RESID 121 (E): HA 4.141 4.141 4.171 -0.030 RESID 121 (E): CA 57.223 57.223 56.095 1.128 RESID 121 (E): CB 30.552 30.552 30.402 0.150 RESID 121 (E): H 7.984 7.984 8.929 -0.945 RESID 122 (E): HA 4.383 4.383 4.483 -0.100 RESID 122 (E): CA 55.488 55.488 54.297 1.191 RESID 122 (E): CB 31.831 31.831 29.166 2.665 RESID 122 (E): H 8.252 8.252 8.580 -0.328 RESID 123 (P): HA 4.736 4.736 4.368 0.368 RESID 123 (P): CB 31.276 31.276 32.924 -1.648 RESID 124 (L): HA 3.992 3.992 3.960 0.032 RESID 124 (L): CA 58.045 58.045 56.110 1.935 RESID 124 (L): CB 44.224 44.224 41.998 2.226 RESID 124 (L): H 8.782 8.782 8.222 0.560 RESID 125 (G): CA 47.343 47.343 45.846 1.497 RESID 125 (G): H 7.380 7.380 7.856 -0.476 RESID 126 (D): HA 4.453 4.453 4.832 -0.379 RESID 126 (D): CA 54.623 54.623 52.740 1.883 RESID 126 (D): CB 40.482 40.482 40.644 -0.162 RESID 126 (D): H 9.730 9.730 7.931 1.799 RESID 127 (L): HA 4.394 4.394 4.758 -0.364 RESID 127 (L): CA 54.980 54.980 53.477 1.503 RESID 127 (L): CB 41.331 41.331 44.935 -3.604 RESID 127 (L): H 8.495 8.495 7.339 1.156 RESID 128 (Q): HA 4.523 4.523 4.582 -0.059 RESID 128 (Q): CA 54.631 54.631 55.542 -0.911 RESID 128 (Q): CB 29.933 29.933 30.131 -0.198 RESID 128 (Q): H 7.918 7.918 8.500 -0.582 RESID 129 (T): HA 4.411 4.411 4.125 0.286 RESID 129 (T): CA 68.993 68.993 66.194 2.799 RESID 129 (T): CB 67.810 67.810 68.783 -0.973 RESID 129 (T): H 8.406 8.406 8.248 0.158 RESID 130 (V): HA 5.127 5.127 4.376 0.751 RESID 130 (V): CA 62.323 62.323 61.342 0.981 RESID 130 (V): CB 34.776 34.776 32.574 2.202 RESID 130 (V): H 7.544 7.544 7.850 -0.306 RESID 131 (T): HA 4.699 4.699 4.658 0.041 RESID 131 (T): CB 71.610 71.610 71.331 0.280 RESID 131 (T): H 8.658 8.658 8.326 0.332 RESID 132 (N): HA 5.386 5.386 5.002 0.384 RESID 132 (N): CA 53.824 53.824 52.553 1.271 RESID 132 (N): CB 41.101 41.101 40.577 0.524 RESID 132 (N): H 8.973 8.973 8.476 0.497 RESID 133 (L): HA 4.505 4.505 4.527 -0.022 RESID 133 (L): CA 53.926 53.926 53.283 0.642 RESID 133 (L): CB 45.807 45.807 44.314 1.493 RESID 133 (L): H 9.203 9.203 8.653 0.550 RESID 134 (K): HA 4.791 4.791 4.619 0.172 RESID 134 (K): CA 55.768 55.768 54.950 0.819 RESID 134 (K): CB 35.159 35.159 34.614 0.545 RESID 134 (K): H 8.014 8.014 7.834 0.180 RESID 135 (F): HA 4.815 4.815 4.795 0.020 RESID 135 (F): CA 55.734 55.734 56.546 -0.812 RESID 135 (F): CB 41.083 41.083 39.365 1.718 RESID 135 (F): H 8.700 8.700 8.695 0.005 RESID 136 (G): CA 47.889 47.889 45.057 2.832 RESID 136 (G): H 8.844 8.844 8.387 0.457 RESID 137 (N): HA 4.710 4.710 4.363 0.347 RESID 137 (N): CB 38.567 38.567 38.190 0.378 RESID 138 (M): HA 5.112 5.112 4.702 0.410 RESID 138 (M): CA 55.276 55.276 53.987 1.289 RESID 138 (M): CB 34.375 34.375 34.346 0.029 RESID 138 (M): H 8.281 8.281 7.744 0.537 RESID 139 (K): HA 4.757 4.757 4.914 -0.157 RESID 139 (K): CB 35.153 35.153 33.303 1.850 RESID 139 (K): H 7.912 7.912 8.582 -0.670 RESID 140 (V): HA 4.673 4.673 4.485 0.188 RESID 140 (V): CB 36.675 36.675 34.247 2.428 RESID 140 (V): H 8.641 8.641 8.278 0.363 RESID 141 (E): HA 5.797 5.797 5.252 0.545 RESID 141 (E): CA 54.443 54.443 54.413 0.030 RESID 141 (E): CB 34.480 34.480 33.372 1.108 RESID 141 (E): H 9.505 9.505 9.028 0.477 RESID 142 (T): HA 5.456 5.456 4.937 0.519 RESID 142 (T): CA 60.767 60.767 60.710 0.057 RESID 142 (T): CB 69.189 69.189 70.539 -1.350 RESID 142 (T): H 9.574 9.574 8.279 1.295 RESID 143 (F): HA 6.015 6.015 4.816 1.199 RESID 143 (F): CA 54.928 54.928 58.275 -3.347 RESID 143 (F): CB 43.210 43.210 42.136 1.074 RESID 143 (F): H 8.716 8.716 7.808 0.908 RESID 144 (Y): HA 5.259 5.259 4.718 0.541 RESID 144 (Y): CA 53.578 53.578 52.779 0.799 RESID 144 (Y): CB 38.782 38.782 38.533 0.249 RESID 144 (Y): H 8.822 8.822 8.285 0.537 RESID 145 (P): HA 3.721 3.721 3.815 -0.094 RESID 145 (P): CA 62.689 62.689 62.757 -0.068 RESID 145 (P): CB 32.733 32.733 32.112 0.621 RESID 146 (G): CA 43.650 43.650 43.685 -0.035 RESID 147 (K): HA 4.046 4.046 4.196 -0.150 RESID 147 (K): CA 56.338 56.338 56.804 -0.466 RESID 147 (K): CB 34.464 34.464 32.882 1.583 RESID 147 (K): H 7.888 7.888 8.082 -0.194 RESID 148 (G): CA 47.784 47.784 46.620 1.163 RESID 148 (G): H 7.902 7.902 8.153 -0.251 RESID 149 (H): HA 3.054 3.054 3.612 -0.558 RESID 149 (H): CA 59.464 59.464 58.129 1.335 RESID 149 (H): CB 27.613 27.613 30.366 -2.753 RESID 149 (H): H 6.713 6.713 8.094 -1.381 RESID 150 (T): HA 4.663 4.663 4.672 -0.009 RESID 150 (T): CB 73.401 73.401 70.873 2.528 RESID 150 (T): H 7.394 7.394 7.244 0.150 RESID 151 (E): HA 3.529 3.529 4.142 -0.613 RESID 151 (E): CA 58.556 58.556 58.163 0.393 RESID 151 (E): CB 30.848 30.848 29.997 0.851 RESID 151 (E): H 9.758 9.758 8.834 0.924 RESID 152 (D): HA 4.467 4.467 4.463 0.004 RESID 152 (D): CA 53.927 53.927 53.072 0.855 RESID 152 (D): CB 42.095 42.095 42.371 -0.276 RESID 152 (D): H 9.582 9.582 7.771 1.811 RESID 153 (N): HA 4.685 4.685 4.615 0.070 RESID 153 (N): CB 39.479 39.479 38.595 0.884 RESID 153 (N): H 6.489 6.489 8.093 -1.604 RESID 154 (I): HA 5.409 5.409 4.747 0.662 RESID 154 (I): CA 60.070 60.070 59.101 0.969 RESID 154 (I): CB 42.288 42.288 42.206 0.082 RESID 154 (I): H 8.274 8.274 7.617 0.657 RESID 155 (V): HA 5.109 5.109 4.582 0.527 RESID 155 (V): CA 59.161 59.161 60.149 -0.988 RESID 155 (V): CB 33.993 33.993 34.447 -0.454 RESID 155 (V): H 9.170 9.170 8.511 0.659 RESID 156 (V): HA 5.128 5.128 4.264 0.864 RESID 156 (V): CA 61.281 61.281 62.837 -1.556 RESID 156 (V): CB 35.034 35.034 32.519 2.515 RESID 156 (V): H 7.945 7.945 8.089 -0.144 RESID 157 (W): HA 5.538 5.538 5.242 0.296 RESID 157 (W): CA 54.631 54.631 55.360 -0.729 RESID 157 (W): CB 34.499 34.499 33.571 0.928 RESID 157 (W): H 10.210 10.210 9.389 0.821 RESID 158 (L): HA 5.175 5.175 4.679 0.496 RESID 158 (L): CA 50.707 50.707 51.257 -0.550 RESID 158 (L): CB 41.517 41.517 43.390 -1.873 RESID 158 (L): H 7.972 7.972 8.380 -0.408 RESID 159 (P): HA 3.677 3.677 4.123 -0.446 RESID 159 (P): CA 64.344 64.344 63.702 0.642 RESID 159 (P): CB 32.898 32.898 31.851 1.047 RESID 160 (Q): HA 3.935 3.935 3.886 0.049 RESID 160 (Q): CA 57.495 57.495 57.036 0.459 RESID 160 (Q): CB 28.617 28.617 28.763 -0.146 RESID 160 (Q): H 8.800 8.800 8.127 0.673 RESID 161 (Y): HA 4.698 4.698 4.556 0.142 RESID 161 (Y): CB 42.442 42.442 38.962 3.480 RESID 161 (Y): H 6.788 6.788 7.275 -0.487 RESID 162 (N): HA 3.369 3.369 3.734 -0.365 RESID 162 (N): CA 55.070 55.070 54.415 0.655 RESID 162 (N): CB 36.210 36.210 37.024 -0.814 RESID 162 (N): H 7.515 7.515 8.017 -0.502 RESID 163 (I): HA 4.525 4.525 4.561 -0.036 RESID 163 (I): CA 60.702 60.702 61.027 -0.325 RESID 163 (I): CB 41.734 41.734 39.452 2.282 RESID 163 (I): H 6.222 6.222 7.303 -1.081 RESID 164 (L): HA 5.318 5.318 5.521 -0.203 RESID 164 (L): CA 52.946 52.946 53.013 -0.067 RESID 164 (L): CB 46.438 46.438 46.589 -0.151 RESID 164 (L): H 8.891 8.891 9.366 -0.475 RESID 165 (V): HA 4.307 4.307 4.649 -0.342 RESID 165 (V): CA 62.304 62.304 61.354 0.950 RESID 165 (V): CB 30.070 30.070 30.997 -0.927 RESID 165 (V): H 10.410 10.410 8.971 1.439 RESID 166 (G): CA 46.043 46.043 46.190 -0.147 RESID 166 (G): H 8.498 8.498 8.616 -0.118 RESID 167 (G): CA 45.572 45.572 44.553 1.020 RESID 167 (G): H 7.850 7.850 8.015 -0.165 RESID 168 (C): HA 4.390 4.390 4.099 0.291 RESID 168 (C): CA 62.028 62.028 61.415 0.613 RESID 168 (C): CB 27.570 27.570 25.843 1.727 RESID 168 (C): H 8.294 8.294 8.497 -0.203 RESID 169 (L): HA 3.938 3.938 4.259 -0.321 RESID 169 (L): CA 56.617 56.617 57.650 -1.033 RESID 169 (L): CB 44.233 44.233 42.409 1.824 RESID 169 (L): H 6.691 6.691 7.939 -1.248 RESID 170 (V): HA 4.458 4.458 4.183 0.275 RESID 170 (V): CA 60.979 60.979 62.106 -1.127 RESID 170 (V): CB 34.100 34.100 31.325 2.775 RESID 170 (V): H 7.590 7.590 7.524 0.066 RESID 171 (K): H 8.497 8.497 8.508 -0.011 RESID 172 (S): HA 4.545 4.545 4.744 -0.199 RESID 172 (S): CA 58.000 58.000 56.829 1.171 RESID 172 (S): CB 64.511 64.511 65.466 -0.955 RESID 172 (S): H 8.291 8.291 8.328 -0.037 RESID 173 (T): HA 3.161 3.161 3.852 -0.691 RESID 173 (T): CA 65.228 65.228 65.230 -0.002 RESID 173 (T): CB 68.382 68.382 68.489 -0.107 RESID 173 (T): H 8.340 8.340 8.962 -0.622 RESID 174 (S): HA 4.307 4.307 4.620 -0.313 RESID 174 (S): CA 59.126 59.126 58.300 0.826 RESID 174 (S): CB 63.675 63.675 63.122 0.553 RESID 174 (S): H 7.940 7.940 8.395 -0.455 RESID 175 (A): HA 4.521 4.521 4.604 -0.083 RESID 175 (A): CA 52.975 52.975 51.334 1.641 RESID 175 (A): CB 19.955 19.955 21.806 -1.851 RESID 175 (A): H 7.733 7.733 7.711 0.022 RESID 176 (K): HA 4.581 4.581 4.434 0.147 RESID 176 (K): CA 55.233 55.233 55.992 -0.759 RESID 176 (K): CB 33.382 33.382 33.058 0.324 RESID 176 (K): H 8.903 8.903 8.557 0.346 RESID 177 (D): HA 4.684 4.684 4.591 0.093 RESID 177 (D): CB 43.202 43.202 42.053 1.149 RESID 177 (D): H 7.858 7.858 7.360 0.498 RESID 178 (L): HA 3.985 3.985 4.178 -0.193 RESID 178 (L): CA 56.328 56.328 55.915 0.413 RESID 178 (L): CB 42.563 42.563 42.002 0.561 RESID 178 (L): H 8.430 8.430 8.651 -0.221 RESID 179 (G): CA 45.711 45.711 44.589 1.122 RESID 179 (G): H 8.880 8.880 7.953 0.927 RESID 180 (N): HA 4.772 4.772 4.647 0.125 RESID 180 (N): CA 54.360 54.360 53.895 0.465 RESID 180 (N): CB 38.302 38.302 38.898 -0.596 RESID 181 (V): HA 4.706 4.706 4.507 0.199 RESID 181 (V): CB 31.764 31.764 32.057 -0.293 RESID 181 (V): H 8.776 8.776 8.073 0.703 RESID 182 (A): HA 4.138 4.138 4.135 0.003 RESID 182 (A): CA 56.081 56.081 54.394 1.687 RESID 182 (A): CB 18.661 18.661 18.806 -0.145 RESID 182 (A): H 8.170 8.170 8.014 0.156 RESID 183 (D): HA 4.941 4.941 4.723 0.218 RESID 183 (D): CA 53.039 53.039 53.423 -0.384 RESID 183 (D): CB 42.226 42.226 40.486 1.740 RESID 183 (D): H 7.837 7.837 8.524 -0.687 RESID 184 (A): HA 4.356 4.356 4.392 -0.036 RESID 184 (A): CA 51.689 51.689 51.002 0.687 RESID 184 (A): CB 22.565 22.565 22.053 0.512 RESID 184 (A): H 6.954 6.954 6.968 -0.014 RESID 185 (Y): HA 4.599 4.599 4.733 -0.134 RESID 185 (Y): CA 57.120 57.120 57.344 -0.224 RESID 185 (Y): CB 38.673 38.673 37.656 1.017 RESID 185 (Y): H 8.883 8.883 8.759 0.124 RESID 186 (V): HA 4.099 4.099 4.048 0.051 RESID 186 (V): CA 67.481 67.481 65.345 2.136 RESID 186 (V): CB 31.929 31.929 31.806 0.123 RESID 186 (V): H 8.659 8.659 8.461 0.198 RESID 187 (N): HA 4.780 4.780 4.651 0.129 RESID 187 (N): CA 55.924 55.924 55.300 0.624 RESID 187 (N): CB 38.271 38.271 38.479 -0.208 RESID 187 (N): H 8.861 8.861 8.719 0.142 RESID 188 (E): HA 4.504 4.504 4.522 -0.018 RESID 188 (E): CA 58.248 58.248 56.465 1.783 RESID 188 (E): CB 31.277 31.277 30.513 0.764 RESID 188 (E): H 7.894 7.894 7.892 0.002 RESID 189 (W): HA 4.717 4.717 4.535 0.182 RESID 189 (W): CB 31.079 31.079 29.370 1.709 RESID 189 (W): H 7.922 7.922 8.500 -0.578 RESID 190 (S): HA 4.002 4.002 4.132 -0.130 RESID 190 (S): CA 62.411 62.411 61.306 1.105 RESID 190 (S): CB 62.212 62.212 62.696 -0.484 RESID 190 (S): H 8.582 8.582 8.193 0.389 RESID 191 (T): HA 4.016 4.016 4.196 -0.180 RESID 191 (T): CA 66.619 66.619 65.908 0.711 RESID 191 (T): CB 68.763 68.763 68.745 0.018 RESID 191 (T): H 7.603 7.603 8.102 -0.499 RESID 192 (S): HA 4.230 4.230 4.371 -0.141 RESID 192 (S): CA 62.522 62.522 61.016 1.506 RESID 192 (S): CB 62.300 62.300 63.290 -0.990 RESID 192 (S): H 8.461 8.461 8.023 0.438 RESID 193 (I): HA 3.731 3.731 3.900 -0.169 RESID 193 (I): CA 64.669 64.669 62.932 1.737 RESID 193 (I): CB 36.122 36.122 36.416 -0.294 RESID 193 (I): H 8.164 8.164 8.385 -0.221 RESID 194 (E): HA 4.049 4.049 4.027 0.022 RESID 194 (E): CA 60.830 60.830 59.675 1.155 RESID 194 (E): CB 29.302 29.302 28.939 0.364 RESID 194 (E): H 8.631 8.631 7.897 0.734 RESID 195 (N): HA 4.542 4.542 4.654 -0.112 RESID 195 (N): CA 55.906 55.906 55.418 0.488 RESID 195 (N): CB 37.672 37.672 38.497 -0.825 RESID 195 (N): H 8.655 8.655 7.564 1.091 RESID 196 (V): HA 3.591 3.591 4.019 -0.428 RESID 196 (V): CA 67.745 67.745 65.072 2.673 RESID 196 (V): CB 31.762 31.762 32.013 -0.251 RESID 196 (V): H 7.733 7.733 7.936 -0.203 RESID 197 (L): HA 4.000 4.000 4.755 -0.755 RESID 197 (L): CA 57.727 57.727 55.542 2.184 RESID 197 (L): CB 42.667 42.667 42.082 0.585 RESID 197 (L): H 8.166 8.166 7.119 1.047 RESID 198 (K): HA 3.946 3.946 4.345 -0.399 RESID 198 (K): CA 58.239 58.239 57.982 0.257 RESID 198 (K): CB 33.405 33.405 32.854 0.551 RESID 198 (K): H 8.015 8.015 7.658 0.357 RESID 199 (R): HA 3.613 3.613 4.397 -0.784 RESID 199 (R): CA 58.809 58.809 57.619 1.190 RESID 199 (R): CB 30.691 30.691 32.419 -1.728 RESID 199 (R): H 7.088 7.088 7.641 -0.553 RESID 200 (Y): HA 4.414 4.414 4.315 0.099 RESID 200 (Y): CA 55.158 55.158 56.276 -1.118 RESID 200 (Y): CB 36.936 36.936 35.727 1.209 RESID 200 (Y): H 7.236 7.236 7.766 -0.530 RESID 201 (R): HA 4.256 4.256 4.133 0.123 RESID 201 (R): CA 57.356 57.356 58.084 -0.728 RESID 201 (R): CB 30.966 30.966 30.680 0.286 RESID 201 (R): H 7.847 7.847 7.375 0.472 RESID 202 (N): HA 4.965 4.965 4.531 0.434 RESID 202 (N): CA 52.781 52.781 54.031 -1.250 RESID 202 (N): CB 38.880 38.880 37.763 1.117 RESID 202 (N): H 8.518 8.518 8.314 0.204 RESID 203 (I): HA 4.075 4.075 4.618 -0.543 RESID 203 (I): CA 63.082 63.082 60.753 2.329 RESID 203 (I): CB 41.373 41.373 41.079 0.294 RESID 203 (I): H 8.216 8.216 8.039 0.177 RESID 204 (N): HA 5.117 5.117 4.598 0.519 RESID 204 (N): CA 54.624 54.624 54.823 -0.199 RESID 204 (N): CB 40.022 40.022 39.970 0.052 RESID 204 (N): H 9.379 9.379 9.119 0.260 RESID 205 (A): HA 4.989 4.989 4.760 0.229 RESID 205 (A): CA 51.751 51.751 51.886 -0.135 RESID 205 (A): CB 22.065 22.065 21.704 0.361 RESID 205 (A): H 7.410 7.410 7.546 -0.136 RESID 206 (V): HA 5.295 5.295 5.095 0.200 RESID 206 (V): CA 60.433 60.433 60.623 -0.190 RESID 206 (V): CB 34.781 34.781 35.169 -0.388 RESID 206 (V): H 8.749 8.749 8.330 0.419 RESID 207 (V): HA 4.614 4.614 4.555 0.059 RESID 207 (V): CB 34.005 34.005 32.053 1.952 RESID 207 (V): H 8.957 8.957 9.016 -0.059 RESID 208 (P): HA 4.833 4.833 4.728 0.105 RESID 208 (P): CA 62.246 62.246 62.712 -0.466 RESID 208 (P): CB 32.790 32.790 32.761 0.029 RESID 209 (G): CA 47.562 47.562 45.312 2.250 RESID 209 (G): H 7.194 7.194 8.224 -1.030 RESID 210 (H): HA 4.567 4.567 5.370 -0.803 RESID 210 (H): CA 55.305 55.305 55.211 0.094 RESID 210 (H): CB 31.061 31.061 32.522 -1.461 RESID 210 (H): H 7.725 7.725 7.474 0.251 RESID 211 (G): CA 44.100 44.100 45.137 -1.037 RESID 211 (G): H 9.240 9.240 8.679 0.561 RESID 212 (E): HA 4.255 4.255 4.689 -0.434 RESID 212 (E): CA 57.416 57.416 54.752 2.664 RESID 212 (E): CB 30.621 30.621 33.275 -2.654 RESID 212 (E): H 8.272 8.272 8.289 -0.017 RESID 213 (V): HA 3.916 3.916 4.043 -0.127 RESID 213 (V): CA 64.124 64.124 63.172 0.952 RESID 213 (V): CB 32.553 32.553 32.096 0.457 RESID 213 (V): H 8.336 8.336 8.346 -0.010 RESID 214 (G): CA 46.137 46.137 45.809 0.329 RESID 214 (G): H 8.127 8.127 8.659 -0.532 RESID 215 (D): HA 4.916 4.916 4.854 0.062 RESID 215 (D): CA 52.956 52.956 53.465 -0.509 RESID 215 (D): CB 41.904 41.904 44.111 -2.207 RESID 215 (D): H 8.396 8.396 7.940 0.456 RESID 216 (K): HA 3.964 3.964 4.111 -0.147 RESID 216 (K): CA 60.209 60.209 58.998 1.211 RESID 216 (K): CB 32.629 32.629 31.974 0.655 RESID 216 (K): H 8.658 8.658 8.765 -0.107 RESID 217 (G): CA 47.400 47.400 46.392 1.008 RESID 217 (G): H 9.270 9.270 8.466 0.804 RESID 218 (L): HA 4.278 4.278 4.193 0.085 RESID 218 (L): CA 59.919 59.919 57.040 2.879 RESID 218 (L): CB 41.844 41.844 41.971 -0.127 RESID 218 (L): H 8.500 8.500 7.727 0.773 RESID 219 (L): HA 4.052 4.052 4.199 -0.147 RESID 219 (L): CA 60.061 60.061 57.251 2.810 RESID 219 (L): CB 40.768 40.768 41.047 -0.279 RESID 219 (L): H 8.055 8.055 7.813 0.242 RESID 220 (L): HA 4.098 4.098 4.041 0.057 RESID 220 (L): CA 58.225 58.225 57.744 0.481 RESID 220 (L): CB 40.447 40.447 41.010 -0.563 RESID 220 (L): H 6.978 6.978 7.548 -0.570 RESID 221 (H): HA 4.525 4.525 4.343 0.182 RESID 221 (H): CA 58.983 58.983 59.293 -0.310 RESID 221 (H): CB 30.038 30.038 29.402 0.636 RESID 221 (H): H 8.833 8.833 7.754 1.079 RESID 222 (T): HA 4.457 4.457 3.736 0.721 RESID 222 (T): CA 68.959 68.959 65.976 2.983 RESID 222 (T): CB 68.872 68.872 68.074 0.798 RESID 222 (T): H 7.693 7.693 7.732 -0.039 RESID 223 (L): HA 3.916 3.916 4.010 -0.094 RESID 223 (L): CA 58.587 58.587 57.912 0.675 RESID 223 (L): CB 41.673 41.673 41.475 0.198 RESID 223 (L): H 7.479 7.479 7.653 -0.174 RESID 224 (D): HA 4.359 4.359 4.588 -0.229 RESID 224 (D): CA 57.672 57.672 55.215 2.457 RESID 224 (D): CB 40.495 40.495 41.450 -0.955 RESID 224 (D): H 7.707 7.707 7.842 -0.135 RESID 225 (L): HA 3.991 3.991 4.424 -0.433 RESID 225 (L): CA 56.484 56.484 54.182 2.302 RESID 225 (L): CB 42.498 42.498 42.995 -0.497 RESID 225 (L): H 7.405 7.405 7.639 -0.234 RESID 226 (L): HA 4.055 4.055 4.504 -0.449 RESID 226 (L): CA 55.487 55.487 54.420 1.067 RESID 226 (L): CB 43.958 43.958 42.419 1.539 RESID 226 (L): H 7.078 7.078 7.598 -0.520 N HA C CA CB H RESID 4 (V): ----- -0.256 ----- 1.163 0.382 0.125 RESID 5 (E): ----- -0.120 ----- 0.478 -0.768 0.126 RESID 6 (K): ----- 0.110 ----- -0.044 0.630 -0.020 RESID 7 (T): ----- -0.009 ----- -0.013 1.023 0.190 RESID 8 (V): ----- 0.983 ----- -2.116 2.754 0.318 RESID 9 (I): ----- 0.096 ----- 0.031 2.544 0.075 RESID 10 (K): ----- 0.492 ----- 0.031 2.990 0.101 RESID 11 (N): ----- 0.268 ----- -0.498 -1.085 0.399 RESID 12 (E): ----- 0.121 ----- 1.464 0.607 0.115 RESID 13 (T): ----- 0.176 ----- -1.276 0.706 -0.388 RESID 14 (G): ----- ----- ----- 0.771 ----- -0.474 RESID 15 (T): ----- -0.069 ----- -2.195 0.765 0.267 RESID 16 (I): ----- 0.458 ----- 0.773 3.600 -0.419 RESID 17 (S): ----- -0.081 ----- 0.321 1.000 0.957 RESID 18 (I): ----- 0.876 ----- -0.626 0.366 0.481 RESID 19 (S): ----- 0.917 ----- 0.267 1.319 1.094 RESID 20 (Q): ----- -0.175 ----- 3.024 1.947 -0.094 RESID 21 (L): ----- 0.572 ----- -0.223 0.767 0.196 RESID 22 (N): ----- -0.155 ----- -0.059 -0.081 0.882 RESID 23 (K): ----- -0.496 ----- 3.848 -1.489 ----- RESID 24 (N): ----- 0.251 ----- 1.294 -0.792 0.389 RESID 25 (V): ----- -0.392 ----- 1.342 -0.495 0.007 RESID 26 (W): ----- -0.058 ----- 0.300 -1.576 0.133 RESID 27 (V): ----- 0.219 ----- 0.275 0.820 1.447 RESID 28 (H): ----- 0.509 ----- -0.193 3.134 -0.185 RESID 29 (T): ----- 1.269 ----- -0.387 3.320 0.449 RESID 30 (E): ----- 1.431 ----- -1.434 3.750 0.552 RESID 31 (L): ----- 0.216 ----- ----- 1.012 0.907 RESID 32 (G): ----- ----- ----- -1.116 ----- 0.146 RESID 33 (S): ----- 0.346 ----- -0.246 0.590 -0.273 RESID 34 (F): ----- 0.472 ----- ----- 4.042 -0.524 RESID 35 (N): ----- -0.091 ----- -0.140 0.333 ----- RESID 36 (G): ----- ----- ----- 0.779 ----- 0.392 RESID 37 (E): ----- 0.037 ----- 0.576 2.103 0.096 RESID 38 (A): ----- 0.720 ----- -1.278 0.041 -0.145 RESID 39 (V): ----- 0.392 ----- 1.689 2.967 0.946 RESID 40 (P): ----- 0.595 ----- 0.219 1.088 ----- RESID 41 (S): ----- -0.291 ----- ----- 0.384 -0.340 RESID 42 (N): ----- 1.903 ----- -2.635 3.627 0.894 RESID 43 (G): ----- ----- ----- -0.450 ----- 0.620 RESID 44 (L): ----- 0.640 ----- -1.704 3.638 1.035 RESID 45 (V): ----- -0.234 ----- 1.163 2.544 1.352 RESID 46 (L): ----- 0.535 ----- -0.856 0.461 0.694 RESID 47 (N): ----- -0.138 ----- ----- 0.079 0.373 RESID 48 (T): ----- 0.471 ----- -0.195 -0.010 -0.305 RESID 49 (S): ----- -0.243 ----- 0.333 -0.435 ----- RESID 50 (K): ----- 0.349 ----- ----- 0.513 0.428 RESID 51 (G): ----- ----- ----- -0.199 ----- -0.340 RESID 52 (L): ----- 0.581 ----- -1.388 0.743 0.929 RESID 53 (V): ----- -0.053 ----- -0.918 -0.442 0.919 RESID 54 (L): ----- 0.518 ----- -0.819 -1.254 0.731 RESID 55 (V): ----- 0.356 ----- 1.083 1.029 0.773 RESID 56 (D): ----- 0.492 ----- ----- 0.953 0.616 RESID 57 (S): ----- -0.024 ----- -3.544 2.045 -0.107 RESID 58 (S): ----- -0.214 ----- 0.736 -0.252 -0.377 RESID 59 (W): ----- -0.513 ----- -1.151 1.585 -1.191 RESID 60 (D): ----- -0.514 ----- -0.257 -1.674 -0.675 RESID 61 (D): ----- 0.306 ----- 1.733 1.950 -0.141 RESID 62 (K): ----- -0.051 ----- 1.674 0.701 -0.231 RESID 63 (L): ----- 0.022 ----- 0.709 2.032 1.693 RESID 64 (T): ----- 0.456 ----- 1.331 0.221 -0.657 RESID 65 (K): ----- -0.177 ----- 0.812 0.367 0.514 RESID 66 (E): ----- -0.099 ----- ----- 0.613 -0.445 RESID 67 (L): ----- -0.300 ----- 2.175 -1.037 0.992 RESID 68 (I): ----- -0.787 ----- 2.119 -0.648 0.372 RESID 69 (E): ----- -0.195 ----- 1.748 0.081 0.040 RESID 70 (M): ----- -0.692 ----- 2.310 -0.490 0.790 RESID 71 (V): ----- -0.279 ----- -0.230 0.056 0.895 RESID 72 (E): ----- 0.022 ----- 1.841 0.123 0.856 RESID 74 (K): ----- -0.184 ----- 0.367 -0.789 -0.168 RESID 75 (F): ----- 0.051 ----- 0.272 -0.246 0.264 RESID 76 (Q): ----- 0.014 ----- -0.542 -0.344 -0.615 RESID 77 (K): ----- -0.068 ----- 0.464 2.959 -0.168 RESID 78 (R): ----- -0.086 ----- -1.047 1.144 -0.426 RESID 79 (V): ----- 0.570 ----- -0.795 0.301 1.404 RESID 80 (T): ----- -0.130 ----- 1.661 -0.755 0.639 RESID 81 (D): ----- 0.270 ----- -0.500 2.628 -0.343 RESID 82 (V): ----- 1.177 ----- -1.586 0.641 0.474 RESID 83 (I): ----- 0.115 ----- -0.534 1.915 0.746 RESID 84 (I): ----- 0.608 ----- -0.632 0.752 -0.088 RESID 85 (T): ----- 0.299 ----- 0.920 0.488 2.437 RESID 86 (H): ----- -0.561 ----- ----- -3.976 ----- RESID 87 (A): ----- -0.124 ----- 0.612 -0.664 -0.022 RESID 88 (H): ----- 0.758 ----- -2.155 2.189 -1.778 RESID 89 (A): ----- -0.356 ----- 1.403 0.800 ----- RESID 90 (D): ----- -0.997 ----- 2.472 -4.722 0.136 RESID 91 (R): ----- -0.768 ----- -1.167 0.983 -1.191 RESID 92 (I): ----- -0.498 ----- 0.609 6.421 -0.031 RESID 93 (G): ----- ----- ----- -0.114 ----- 0.560 RESID 94 (G): ----- ----- ----- 0.577 ----- -0.419 RESID 95 (I): ----- 0.198 ----- -0.016 0.207 -0.113 RESID 96 (K): ----- -0.098 ----- 2.335 -0.282 0.730 RESID 97 (T): ----- -0.428 ----- 2.924 -1.060 -0.019 RESID 98 (L): ----- -0.547 ----- 1.161 -2.209 -0.241 RESID 99 (K): ----- -0.250 ----- ----- ----- 0.026 RESID 100 (E): ----- -0.280 ----- 2.325 0.079 0.317 RESID 101 (R): ----- -0.049 ----- -0.869 0.316 -0.204 RESID 102 (G): ----- ----- ----- 1.787 ----- 0.170 RESID 103 (I): ----- -0.763 ----- 1.794 0.048 -0.484 RESID 104 (K): ----- -0.167 ----- 1.321 1.034 -0.853 RESID 105 (A): ----- 0.189 ----- -1.021 -0.813 0.055 RESID 106 (H): ----- 0.601 ----- -0.647 -0.485 1.037 RESID 107 (S): ----- 0.374 ----- 1.368 1.473 0.230 RESID 108 (T): ----- 0.371 ----- 0.767 1.156 1.750 RESID 109 (A): ----- -0.008 ----- 1.360 -0.198 0.607 RESID 110 (L): ----- 0.052 ----- 0.930 0.272 0.025 RESID 111 (T): ----- -0.015 ----- 0.537 -0.703 -0.022 RESID 112 (A): ----- -0.662 ----- 3.858 -0.926 -0.060 RESID 113 (E): ----- -0.345 ----- 2.355 -1.122 -0.365 RESID 114 (L): ----- -0.746 ----- 3.034 0.555 0.832 RESID 115 (A): ----- -0.105 ----- 1.213 0.432 1.187 RESID 116 (K): ----- -0.047 ----- 0.984 0.603 -0.748 RESID 117 (K): ----- -0.000 ----- 0.719 0.982 -0.108 RESID 118 (N): ----- 0.132 ----- 0.101 0.130 0.114 RESID 119 (G): ----- ----- ----- 1.455 ----- 0.237 RESID 120 (Y): ----- 0.050 ----- 0.797 1.160 0.076 RESID 121 (E): ----- -0.030 ----- 1.128 0.150 -0.945 RESID 122 (E): ----- -0.100 ----- 1.191 2.665 -0.328 RESID 123 (P): ----- 0.368 ----- ----- -1.648 ----- RESID 124 (L): ----- 0.032 ----- 1.935 2.226 0.560 RESID 125 (G): ----- ----- ----- 1.497 ----- -0.476 RESID 126 (D): ----- -0.379 ----- 1.883 -0.162 1.799 RESID 127 (L): ----- -0.364 ----- 1.503 -3.604 1.156 RESID 128 (Q): ----- -0.059 ----- -0.911 -0.198 -0.582 RESID 129 (T): ----- 0.286 ----- 2.799 -0.973 0.158 RESID 130 (V): ----- 0.751 ----- 0.981 2.202 -0.306 RESID 131 (T): ----- 0.041 ----- ----- 0.280 0.332 RESID 132 (N): ----- 0.384 ----- 1.271 0.524 0.497 RESID 133 (L): ----- -0.022 ----- 0.642 1.493 0.550 RESID 134 (K): ----- 0.172 ----- 0.819 0.545 0.180 RESID 135 (F): ----- 0.020 ----- -0.812 1.718 0.005 RESID 136 (G): ----- ----- ----- 2.832 ----- 0.457 RESID 137 (N): ----- 0.347 ----- ----- 0.378 ----- RESID 138 (M): ----- 0.410 ----- 1.289 0.029 0.537 RESID 139 (K): ----- -0.157 ----- ----- 1.850 -0.670 RESID 140 (V): ----- 0.188 ----- ----- 2.428 0.363 RESID 141 (E): ----- 0.545 ----- 0.030 1.108 0.477 RESID 142 (T): ----- 0.519 ----- 0.057 -1.350 1.295 RESID 143 (F): ----- 1.199 ----- -3.347 1.074 0.908 RESID 144 (Y): ----- 0.541 ----- 0.799 0.249 0.537 RESID 145 (P): ----- -0.094 ----- -0.068 0.621 ----- RESID 146 (G): ----- ----- ----- -0.035 ----- ----- RESID 147 (K): ----- -0.150 ----- -0.466 1.583 -0.194 RESID 148 (G): ----- ----- ----- 1.163 ----- -0.251 RESID 149 (H): ----- -0.558 ----- 1.335 -2.753 -1.381 RESID 150 (T): ----- -0.009 ----- ----- 2.528 0.150 RESID 151 (E): ----- -0.613 ----- 0.393 0.851 0.924 RESID 152 (D): ----- 0.004 ----- 0.855 -0.276 1.811 RESID 153 (N): ----- 0.070 ----- ----- 0.884 -1.604 RESID 154 (I): ----- 0.662 ----- 0.969 0.082 0.657 RESID 155 (V): ----- 0.527 ----- -0.988 -0.454 0.659 RESID 156 (V): ----- 0.864 ----- -1.556 2.515 -0.144 RESID 157 (W): ----- 0.296 ----- -0.729 0.928 0.821 RESID 158 (L): ----- 0.496 ----- -0.550 -1.873 -0.408 RESID 159 (P): ----- -0.446 ----- 0.642 1.047 ----- RESID 160 (Q): ----- 0.049 ----- 0.459 -0.146 0.673 RESID 161 (Y): ----- 0.142 ----- ----- 3.480 -0.487 RESID 162 (N): ----- -0.365 ----- 0.655 -0.814 -0.502 RESID 163 (I): ----- -0.036 ----- -0.325 2.282 -1.081 RESID 164 (L): ----- -0.203 ----- -0.067 -0.151 -0.475 RESID 165 (V): ----- -0.342 ----- 0.950 -0.927 1.439 RESID 166 (G): ----- ----- ----- -0.147 ----- -0.118 RESID 167 (G): ----- ----- ----- 1.020 ----- -0.165 RESID 168 (C): ----- 0.291 ----- 0.613 1.727 -0.203 RESID 169 (L): ----- -0.321 ----- -1.033 1.824 -1.248 RESID 170 (V): ----- 0.275 ----- -1.127 2.775 0.066 RESID 171 (K): ----- ----- ----- ----- ----- -0.011 RESID 172 (S): ----- -0.199 ----- 1.171 -0.955 -0.037 RESID 173 (T): ----- -0.691 ----- -0.002 -0.107 -0.622 RESID 174 (S): ----- -0.313 ----- 0.826 0.553 -0.455 RESID 175 (A): ----- -0.083 ----- 1.641 -1.851 0.022 RESID 176 (K): ----- 0.147 ----- -0.759 0.324 0.346 RESID 177 (D): ----- 0.093 ----- ----- 1.149 0.498 RESID 178 (L): ----- -0.193 ----- 0.413 0.561 -0.221 RESID 179 (G): ----- ----- ----- 1.122 ----- 0.927 RESID 180 (N): ----- 0.125 ----- 0.465 -0.596 ----- RESID 181 (V): ----- 0.199 ----- ----- -0.293 0.703 RESID 182 (A): ----- 0.003 ----- 1.687 -0.145 0.156 RESID 183 (D): ----- 0.218 ----- -0.384 1.740 -0.687 RESID 184 (A): ----- -0.036 ----- 0.687 0.512 -0.014 RESID 185 (Y): ----- -0.134 ----- -0.224 1.017 0.124 RESID 186 (V): ----- 0.051 ----- 2.136 0.123 0.198 RESID 187 (N): ----- 0.129 ----- 0.624 -0.208 0.142 RESID 188 (E): ----- -0.018 ----- 1.783 0.764 0.002 RESID 189 (W): ----- 0.182 ----- ----- 1.709 -0.578 RESID 190 (S): ----- -0.130 ----- 1.105 -0.484 0.389 RESID 191 (T): ----- -0.180 ----- 0.711 0.018 -0.499 RESID 192 (S): ----- -0.141 ----- 1.506 -0.990 0.438 RESID 193 (I): ----- -0.169 ----- 1.737 -0.294 -0.221 RESID 194 (E): ----- 0.022 ----- 1.155 0.364 0.734 RESID 195 (N): ----- -0.112 ----- 0.488 -0.825 1.091 RESID 196 (V): ----- -0.428 ----- 2.673 -0.251 -0.203 RESID 197 (L): ----- -0.755 ----- 2.184 0.585 1.047 RESID 198 (K): ----- -0.399 ----- 0.257 0.551 0.357 RESID 199 (R): ----- -0.784 ----- 1.190 -1.728 -0.553 RESID 200 (Y): ----- 0.099 ----- -1.118 1.209 -0.530 RESID 201 (R): ----- 0.123 ----- -0.728 0.286 0.472 RESID 202 (N): ----- 0.434 ----- -1.250 1.117 0.204 RESID 203 (I): ----- -0.543 ----- 2.329 0.294 0.177 RESID 204 (N): ----- 0.519 ----- -0.199 0.052 0.260 RESID 205 (A): ----- 0.229 ----- -0.135 0.361 -0.136 RESID 206 (V): ----- 0.200 ----- -0.190 -0.388 0.419 RESID 207 (V): ----- 0.059 ----- ----- 1.952 -0.059 RESID 208 (P): ----- 0.105 ----- -0.466 0.029 ----- RESID 209 (G): ----- ----- ----- 2.250 ----- -1.030 RESID 210 (H): ----- -0.803 ----- 0.094 -1.461 0.251 RESID 211 (G): ----- ----- ----- -1.037 ----- 0.561 RESID 212 (E): ----- -0.434 ----- 2.664 -2.654 -0.017 RESID 213 (V): ----- -0.127 ----- 0.952 0.457 -0.010 RESID 214 (G): ----- ----- ----- 0.329 ----- -0.532 RESID 215 (D): ----- 0.062 ----- -0.509 -2.207 0.456 RESID 216 (K): ----- -0.147 ----- 1.211 0.655 -0.107 RESID 217 (G): ----- ----- ----- 1.008 ----- 0.804 RESID 218 (L): ----- 0.085 ----- 2.879 -0.127 0.773 RESID 219 (L): ----- -0.147 ----- 2.810 -0.279 0.242 RESID 220 (L): ----- 0.057 ----- 0.481 -0.563 -0.570 RESID 221 (H): ----- 0.182 ----- -0.310 0.636 1.079 RESID 222 (T): ----- 0.721 ----- 2.983 0.798 -0.039 RESID 223 (L): ----- -0.094 ----- 0.675 0.198 -0.174 RESID 224 (D): ----- -0.229 ----- 2.457 -0.955 -0.135 RESID 225 (L): ----- -0.433 ----- 2.302 -0.497 -0.234 RESID 226 (L): ----- -0.449 ----- 1.067 1.539 -0.520 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 242 Average Difference: -0.058 +/- 0.461 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: 1.377 ppm Count: 201 Average Difference: -0.528 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 201 Average Difference: -0.467 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 209 Average Difference: -0.166 +/- 0.644 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.444 -0.066 RESID 3 (K): CA 56.704 56.704 55.561 1.143 RESID 3 (K): CB 33.587 33.587 33.048 0.539 RESID 4 (V): HA 4.166 4.166 3.955 0.211 RESID 4 (V): CA 62.414 62.414 63.560 -1.146 RESID 4 (V): CB 33.042 33.042 32.173 0.869 RESID 4 (V): H 8.207 8.207 8.452 -0.245 RESID 5 (E): HA 4.383 4.383 4.552 -0.169 RESID 5 (E): CA 56.474 56.474 56.222 0.252 RESID 5 (E): CB 30.900 30.900 29.999 0.901 RESID 5 (E): H 8.496 8.496 8.600 -0.104 RESID 6 (K): HA 4.445 4.445 4.602 -0.157 RESID 6 (K): CA 56.320 56.320 55.451 0.869 RESID 6 (K): CB 33.430 33.430 33.179 0.251 RESID 6 (K): H 8.362 8.362 8.433 -0.071 RESID 7 (T): HA 4.306 4.306 4.435 -0.129 RESID 7 (T): CA 63.537 63.537 63.102 0.435 RESID 7 (T): CB 69.805 69.805 69.183 0.622 RESID 7 (T): H 8.335 8.335 8.101 0.234 RESID 8 (V): HA 5.140 5.140 4.152 0.988 RESID 8 (V): CA 61.566 61.566 63.726 -2.160 RESID 8 (V): CB 35.132 35.132 32.429 2.703 RESID 8 (V): H 8.098 8.098 7.839 0.259 RESID 9 (I): HA 4.495 4.495 4.374 0.121 RESID 9 (I): CA 60.651 60.651 60.728 -0.077 RESID 9 (I): CB 40.509 40.509 38.204 2.305 RESID 9 (I): H 9.300 9.300 9.123 0.177 RESID 10 (K): HA 5.588 5.588 5.283 0.305 RESID 10 (K): CA 54.756 54.756 54.674 0.082 RESID 10 (K): CB 37.276 37.276 34.225 3.051 RESID 10 (K): H 8.561 8.561 8.463 0.098 RESID 11 (N): HA 4.809 4.809 4.538 0.271 RESID 11 (N): CA 51.953 51.953 53.152 -1.199 RESID 11 (N): CB 37.993 37.993 38.910 -0.917 RESID 11 (N): H 8.456 8.456 8.301 0.155 RESID 12 (E): HA 4.081 4.081 3.955 0.126 RESID 12 (E): CA 60.495 60.495 59.024 1.471 RESID 12 (E): CB 29.771 29.771 29.161 0.610 RESID 12 (E): H 8.941 8.941 8.838 0.103 RESID 13 (T): HA 4.334 4.334 4.131 0.203 RESID 13 (T): CA 61.759 61.759 63.118 -1.359 RESID 13 (T): CB 69.748 69.748 68.892 0.856 RESID 13 (T): H 7.430 7.430 7.879 -0.449 RESID 14 (G): CA 46.433 46.433 45.734 0.699 RESID 14 (G): H 7.677 7.677 8.122 -0.445 RESID 15 (T): HA 4.211 4.211 4.138 0.073 RESID 15 (T): CA 63.409 63.409 66.533 -3.124 RESID 15 (T): CB 70.287 70.287 69.503 0.784 RESID 15 (T): H 8.167 8.167 7.829 0.338 RESID 16 (I): HA 5.053 5.053 4.684 0.369 RESID 16 (I): CA 61.456 61.456 60.537 0.919 RESID 16 (I): CB 41.838 41.838 39.164 2.674 RESID 16 (I): H 7.895 7.895 8.259 -0.364 RESID 17 (S): HA 5.598 5.598 5.639 -0.041 RESID 17 (S): CA 56.590 56.590 56.377 0.213 RESID 17 (S): CB 66.972 66.972 65.993 0.979 RESID 17 (S): H 9.156 9.156 8.365 0.791 RESID 18 (I): HA 5.890 5.890 5.005 0.885 RESID 18 (I): CA 59.634 59.634 60.284 -0.650 RESID 18 (I): CB 41.010 41.010 40.438 0.572 RESID 18 (I): H 9.435 9.435 9.087 0.348 RESID 19 (S): HA 5.660 5.660 4.748 0.912 RESID 19 (S): CA 56.536 56.536 56.253 0.283 RESID 19 (S): CB 65.969 65.969 64.358 1.611 RESID 19 (S): H 9.409 9.409 8.280 1.129 RESID 20 (Q): HA 2.935 2.935 3.076 -0.141 RESID 20 (Q): CA 58.551 58.551 55.590 2.961 RESID 20 (Q): CB 29.128 29.128 27.050 2.078 RESID 20 (Q): H 8.327 8.327 8.506 -0.179 RESID 21 (L): HA 4.499 4.499 3.922 0.577 RESID 21 (L): CA 56.534 56.534 56.825 -0.291 RESID 21 (L): CB 42.997 42.997 42.217 0.780 RESID 21 (L): H 8.612 8.612 8.340 0.272 RESID 22 (N): HA 4.477 4.477 4.635 -0.158 RESID 22 (N): CA 52.628 52.628 52.681 -0.053 RESID 22 (N): CB 39.604 39.604 39.698 -0.094 RESID 22 (N): H 8.268 8.268 7.377 0.891 RESID 23 (K): HA 3.970 3.970 4.698 -0.728 RESID 23 (K): CA 60.344 60.344 56.437 3.907 RESID 23 (K): CB 32.608 32.608 34.217 -1.609 RESID 24 (N): HA 5.211 5.211 4.935 0.276 RESID 24 (N): CA 54.380 54.380 52.839 1.541 RESID 24 (N): CB 40.912 40.912 41.614 -0.702 RESID 24 (N): H 8.328 8.328 7.917 0.411 RESID 25 (V): HA 4.871 4.871 5.219 -0.348 RESID 25 (V): CA 62.870 62.870 61.517 1.353 RESID 25 (V): CB 34.073 34.073 34.801 -0.728 RESID 25 (V): H 7.644 7.644 7.590 0.054 RESID 26 (W): HA 5.368 5.368 5.443 -0.075 RESID 26 (W): CA 55.723 55.723 55.620 0.103 RESID 26 (W): CB 31.218 31.218 33.045 -1.827 RESID 26 (W): H 9.500 9.500 9.370 0.130 RESID 27 (V): HA 4.840 4.840 4.644 0.196 RESID 27 (V): CA 61.989 61.989 60.682 1.307 RESID 27 (V): CB 34.414 34.414 33.086 1.328 RESID 27 (V): H 9.973 9.973 8.608 1.365 RESID 28 (H): HA 5.788 5.788 5.178 0.610 RESID 28 (H): CA 53.915 53.915 54.483 -0.568 RESID 28 (H): CB 33.116 33.116 29.836 3.280 RESID 28 (H): H 8.488 8.488 8.635 -0.147 RESID 29 (T): HA 6.038 6.038 4.913 1.125 RESID 29 (T): CA 61.685 61.685 62.070 -0.385 RESID 29 (T): CB 73.018 73.018 69.826 3.192 RESID 29 (T): H 9.423 9.423 8.960 0.463 RESID 30 (E): HA 6.036 6.036 4.716 1.320 RESID 30 (E): CA 54.886 54.886 55.874 -0.988 RESID 30 (E): CB 34.190 34.190 30.890 3.300 RESID 30 (E): H 9.119 9.119 8.515 0.604 RESID 31 (L): HA 4.692 4.692 4.582 0.110 RESID 31 (L): CB 43.142 43.142 42.389 0.753 RESID 31 (L): H 8.889 8.889 8.229 0.660 RESID 32 (G): CA 43.240 43.240 44.804 -1.564 RESID 32 (G): H 8.195 8.195 8.136 0.059 RESID 33 (S): HA 4.806 4.806 4.348 0.458 RESID 33 (S): CA 57.066 57.066 58.352 -1.286 RESID 33 (S): CB 64.237 64.237 63.309 0.928 RESID 33 (S): H 7.508 7.508 7.997 -0.489 RESID 34 (F): HA 4.717 4.717 4.693 0.024 RESID 34 (F): CB 41.266 41.266 40.780 0.486 RESID 34 (F): H 8.610 8.610 8.051 0.559 RESID 35 (N): HA 4.315 4.315 4.244 0.071 RESID 35 (N): CA 54.093 54.093 53.489 0.604 RESID 35 (N): CB 37.913 37.913 36.835 1.078 RESID 36 (G): CA 45.698 45.698 45.269 0.429 RESID 36 (G): H 8.419 8.419 8.642 -0.223 RESID 37 (E): HA 4.569 4.569 4.451 0.118 RESID 37 (E): CA 54.899 54.899 54.691 0.208 RESID 37 (E): CB 32.441 32.441 31.388 1.053 RESID 37 (E): H 7.712 7.712 7.884 -0.172 RESID 38 (A): HA 4.840 4.840 4.588 0.252 RESID 38 (A): CA 51.615 51.615 51.560 0.055 RESID 38 (A): CB 19.302 19.302 19.982 -0.680 RESID 38 (A): H 8.450 8.450 8.493 -0.043 RESID 39 (V): HA 4.773 4.773 4.526 0.247 RESID 39 (V): CA 59.242 59.242 57.764 1.478 RESID 39 (V): CB 35.111 35.111 31.645 3.466 RESID 39 (V): H 8.557 8.557 8.113 0.444 RESID 40 (P): HA 5.589 5.589 4.938 0.651 RESID 40 (P): CA 62.680 62.680 62.669 0.011 RESID 40 (P): CB 32.615 32.615 31.455 1.160 RESID 41 (S): HA 4.712 4.712 4.963 -0.251 RESID 41 (S): CB 64.367 64.367 63.869 0.498 RESID 41 (S): H 8.732 8.732 9.116 -0.384 RESID 42 (N): HA 6.349 6.349 4.461 1.888 RESID 42 (N): CA 51.326 51.326 53.934 -2.608 RESID 42 (N): CB 42.706 42.706 38.958 3.748 RESID 42 (N): H 8.725 8.725 7.903 0.822 RESID 43 (G): CA 44.288 44.288 44.524 -0.236 RESID 43 (G): H 8.642 8.642 8.079 0.563 RESID 44 (L): HA 5.740 5.740 5.129 0.611 RESID 44 (L): CA 53.296 53.296 55.003 -1.707 RESID 44 (L): CB 49.798 49.798 46.245 3.553 RESID 44 (L): H 9.024 9.024 8.004 1.020 RESID 45 (V): HA 4.545 4.545 4.775 -0.230 RESID 45 (V): CA 62.444 62.444 61.302 1.142 RESID 45 (V): CB 34.499 34.499 32.316 2.183 RESID 45 (V): H 10.013 10.013 8.605 1.408 RESID 46 (L): HA 5.130 5.130 4.655 0.475 RESID 46 (L): CA 53.133 53.133 53.777 -0.644 RESID 46 (L): CB 42.455 42.455 42.154 0.301 RESID 46 (L): H 9.523 9.523 8.883 0.640 RESID 47 (N): HA 4.682 4.682 4.815 -0.133 RESID 47 (N): CB 38.256 38.256 38.457 -0.201 RESID 47 (N): H 8.831 8.831 8.429 0.402 RESID 48 (T): HA 5.189 5.189 4.751 0.438 RESID 48 (T): CA 60.329 60.329 60.373 -0.044 RESID 48 (T): CB 72.150 72.150 72.261 -0.111 RESID 48 (T): H 7.352 7.352 7.713 -0.361 RESID 49 (S): HA 4.292 4.292 4.568 -0.276 RESID 49 (S): CA 60.533 60.533 59.377 1.156 RESID 49 (S): CB 63.182 63.182 63.593 -0.411 RESID 50 (K): HA 4.700 4.700 4.359 0.341 RESID 50 (K): CB 33.619 33.619 33.289 0.329 RESID 50 (K): H 8.127 8.127 7.717 0.410 RESID 51 (G): CA 44.806 44.806 44.689 0.117 RESID 51 (G): H 7.289 7.289 7.588 -0.299 RESID 52 (L): HA 5.190 5.190 4.360 0.830 RESID 52 (L): CA 53.896 53.896 55.586 -1.690 RESID 52 (L): CB 44.343 44.343 43.487 0.856 RESID 52 (L): H 8.998 8.998 8.185 0.813 RESID 53 (V): HA 4.860 4.860 4.794 0.066 RESID 53 (V): CA 60.094 60.094 60.952 -0.858 RESID 53 (V): CB 34.861 34.861 35.125 -0.264 RESID 53 (V): H 8.591 8.591 7.638 0.953 RESID 54 (L): HA 5.647 5.647 5.169 0.478 RESID 54 (L): CA 52.868 52.868 53.583 -0.715 RESID 54 (L): CB 44.037 44.037 45.200 -1.163 RESID 54 (L): H 8.559 8.559 8.213 0.346 RESID 55 (V): HA 4.390 4.390 4.103 0.287 RESID 55 (V): CA 64.281 64.281 62.883 1.398 RESID 55 (V): CB 31.585 31.585 30.543 1.042 RESID 55 (V): H 9.341 9.341 8.582 0.759 RESID 56 (D): HA 4.675 4.675 4.203 0.472 RESID 56 (D): CB 41.731 41.731 39.993 1.738 RESID 56 (D): H 9.284 9.284 8.514 0.770 RESID 57 (S): HA 4.371 4.371 4.317 0.054 RESID 57 (S): CA 55.374 55.374 58.490 -3.116 RESID 57 (S): CB 66.187 66.187 64.041 2.146 RESID 57 (S): H 8.251 8.251 8.474 -0.223 RESID 58 (S): HA 4.428 4.428 4.688 -0.260 RESID 58 (S): CA 57.504 57.504 56.526 0.978 RESID 58 (S): CB 64.244 64.244 64.427 -0.183 RESID 58 (S): H 7.545 7.545 8.045 -0.500 RESID 59 (W): HA 4.227 4.227 4.701 -0.474 RESID 59 (W): CA 58.791 58.791 59.905 -1.114 RESID 59 (W): CB 31.680 31.680 30.071 1.609 RESID 59 (W): H 7.561 7.561 8.778 -1.217 RESID 60 (D): HA 4.608 4.608 5.116 -0.508 RESID 60 (D): CA 52.786 52.786 53.050 -0.264 RESID 60 (D): CB 42.867 42.867 44.616 -1.749 RESID 60 (D): H 7.319 7.319 7.987 -0.668 RESID 61 (D): HA 4.582 4.582 4.288 0.294 RESID 61 (D): CA 59.300 59.300 57.668 1.632 RESID 61 (D): CB 42.475 42.475 40.596 1.879 RESID 61 (D): H 8.803 8.803 9.006 -0.203 RESID 62 (K): HA 4.081 4.081 4.126 -0.045 RESID 62 (K): CA 60.465 60.465 59.081 1.383 RESID 62 (K): CB 32.361 32.361 32.151 0.210 RESID 62 (K): H 8.179 8.179 8.354 -0.175 RESID 63 (L): HA 4.210 4.210 4.192 0.018 RESID 63 (L): CA 58.014 58.014 57.251 0.763 RESID 63 (L): CB 44.077 44.077 41.975 2.102 RESID 63 (L): H 9.535 9.535 7.768 1.767 RESID 64 (T): HA 4.248 4.248 3.885 0.363 RESID 64 (T): CA 67.957 67.957 66.061 1.896 RESID 64 (T): CB 68.699 68.699 68.019 0.680 RESID 64 (T): H 7.692 7.692 8.303 -0.611 RESID 65 (K): HA 3.676 3.676 3.870 -0.194 RESID 65 (K): CA 61.286 61.286 60.298 0.988 RESID 65 (K): CB 32.666 32.666 32.456 0.210 RESID 65 (K): H 8.615 8.615 8.014 0.601 RESID 66 (E): HA 4.041 4.041 4.154 -0.113 RESID 66 (E): CB 29.628 29.628 29.053 0.575 RESID 66 (E): H 7.586 7.586 8.063 -0.477 RESID 67 (L): HA 4.026 4.026 4.367 -0.341 RESID 67 (L): CA 58.784 58.784 56.461 2.323 RESID 67 (L): CB 41.948 41.948 43.069 -1.121 RESID 67 (L): H 8.454 8.454 7.551 0.903 RESID 68 (I): HA 3.426 3.426 4.185 -0.759 RESID 68 (I): CA 65.687 65.687 63.838 1.849 RESID 68 (I): CB 37.808 37.808 38.611 -0.803 RESID 68 (I): H 8.314 8.314 8.038 0.276 RESID 69 (E): HA 4.041 4.041 4.195 -0.154 RESID 69 (E): CA 60.105 60.105 58.767 1.338 RESID 69 (E): CB 29.366 29.366 29.320 0.046 RESID 69 (E): H 8.324 8.324 8.280 0.044 RESID 70 (M): HA 4.040 4.040 4.733 -0.693 RESID 70 (M): CA 60.006 60.006 57.546 2.460 RESID 70 (M): CB 34.116 34.116 34.200 -0.084 RESID 70 (M): H 8.369 8.369 7.466 0.903 RESID 71 (V): HA 3.993 3.993 4.212 -0.219 RESID 71 (V): CA 65.626 65.626 65.855 -0.229 RESID 71 (V): CB 31.191 31.191 31.473 -0.282 RESID 71 (V): H 8.440 8.440 7.528 0.912 RESID 72 (E): HA 4.503 4.503 4.502 0.001 RESID 72 (E): CA 60.433 60.433 58.155 2.278 RESID 72 (E): CB 29.017 29.017 29.070 -0.053 RESID 72 (E): H 8.811 8.811 7.860 0.951 RESID 74 (K): HA 3.922 3.922 4.104 -0.182 RESID 74 (K): CA 58.588 58.588 58.347 0.241 RESID 74 (K): CB 31.709 31.709 32.475 -0.766 RESID 74 (K): H 7.687 7.687 7.872 -0.185 RESID 75 (F): HA 4.440 4.440 4.320 0.120 RESID 75 (F): CA 58.772 58.772 58.926 -0.154 RESID 75 (F): CB 39.379 39.379 39.529 -0.149 RESID 75 (F): H 8.127 8.127 7.812 0.315 RESID 76 (Q): HA 3.957 3.957 3.936 0.021 RESID 76 (Q): CA 56.795 56.795 57.285 -0.490 RESID 76 (Q): CB 26.072 26.072 26.340 -0.268 RESID 76 (Q): H 7.769 7.769 8.396 -0.627 RESID 77 (K): HA 4.574 4.574 4.638 -0.064 RESID 77 (K): CA 54.931 54.931 54.368 0.563 RESID 77 (K): CB 37.867 37.867 34.834 3.034 RESID 77 (K): H 7.503 7.503 7.692 -0.189 RESID 78 (R): HA 4.524 4.524 4.388 0.136 RESID 78 (R): CA 54.593 54.593 55.834 -1.241 RESID 78 (R): CB 31.957 31.957 30.791 1.166 RESID 78 (R): H 8.090 8.090 8.652 -0.562 RESID 79 (V): HA 4.552 4.552 4.052 0.500 RESID 79 (V): CA 62.491 62.491 62.639 -0.148 RESID 79 (V): CB 31.697 31.697 32.000 -0.303 RESID 79 (V): H 10.154 10.154 8.395 1.759 RESID 80 (T): HA 4.604 4.604 4.642 -0.038 RESID 80 (T): CA 62.781 62.781 61.668 1.113 RESID 80 (T): CB 69.455 69.455 69.396 0.059 RESID 80 (T): H 9.008 9.008 8.499 0.509 RESID 81 (D): HA 5.777 5.777 5.262 0.515 RESID 81 (D): CA 53.369 53.369 53.846 -0.477 RESID 81 (D): CB 47.963 47.963 45.537 2.426 RESID 81 (D): H 7.196 7.196 7.604 -0.408 RESID 82 (V): HA 5.518 5.518 4.382 1.136 RESID 82 (V): CA 59.651 59.651 61.907 -2.256 RESID 82 (V): CB 36.546 36.546 34.508 2.038 RESID 82 (V): H 9.421 9.421 8.988 0.433 RESID 83 (I): HA 4.460 4.460 4.087 0.373 RESID 83 (I): CA 61.120 61.120 62.489 -1.369 RESID 83 (I): CB 40.865 40.865 37.835 3.030 RESID 83 (I): H 8.866 8.866 8.543 0.323 RESID 84 (I): HA 5.032 5.032 4.514 0.518 RESID 84 (I): CA 58.584 58.584 59.559 -0.975 RESID 84 (I): CB 37.842 37.842 37.789 0.053 RESID 84 (I): H 8.715 8.715 8.738 -0.023 RESID 85 (T): HA 4.403 4.403 4.298 0.105 RESID 85 (T): CA 64.356 64.356 62.610 1.746 RESID 85 (T): CB 69.979 69.979 69.856 0.123 RESID 85 (T): H 11.063 11.063 8.198 2.865 RESID 86 (H): HA 4.702 4.702 4.880 -0.178 RESID 86 (H): CB 28.009 28.009 31.616 -3.607 RESID 87 (A): HA 4.349 4.349 4.328 0.021 RESID 87 (A): CA 51.960 51.960 51.626 0.334 RESID 87 (A): CB 17.679 17.679 18.110 -0.431 RESID 87 (A): H 8.799 8.799 8.443 0.356 RESID 88 (H): HA 5.411 5.411 4.639 0.772 RESID 88 (H): CA 52.906 52.906 55.630 -2.724 RESID 88 (H): CB 36.401 36.401 33.934 2.467 RESID 88 (H): H 6.125 6.125 7.788 -1.663 RESID 89 (A): HA 3.785 3.785 4.144 -0.359 RESID 89 (A): CA 56.391 56.391 55.111 1.280 RESID 89 (A): CB 20.186 20.186 19.422 0.764 RESID 90 (D): HA 2.755 2.755 3.847 -1.092 RESID 90 (D): CA 56.120 56.120 54.348 1.772 RESID 90 (D): CB 34.965 34.965 39.887 -4.922 RESID 90 (D): H 8.595 8.595 8.589 0.006 RESID 91 (R): HA 3.955 3.955 4.338 -0.383 RESID 91 (R): CA 54.973 54.973 56.527 -1.554 RESID 91 (R): CB 33.670 33.670 33.022 0.648 RESID 91 (R): H 6.699 6.699 7.837 -1.138 RESID 92 (I): HA 3.946 3.946 4.615 -0.669 RESID 92 (I): CA 61.175 61.175 59.766 1.409 RESID 92 (I): CB 42.947 42.947 36.454 6.493 RESID 92 (I): H 7.609 7.609 7.536 0.073 RESID 93 (G): CA 47.620 47.620 47.714 -0.094 RESID 93 (G): H 8.290 8.290 7.739 0.551 RESID 94 (G): CA 44.662 44.662 44.042 0.619 RESID 94 (G): H 7.264 7.264 7.648 -0.384 RESID 95 (I): HA 3.922 3.922 3.704 0.218 RESID 95 (I): CA 64.048 64.048 63.578 0.470 RESID 95 (I): CB 38.544 38.544 38.220 0.324 RESID 95 (I): H 8.144 8.144 8.155 -0.011 RESID 96 (K): HA 3.937 3.937 4.059 -0.122 RESID 96 (K): CA 61.586 61.586 58.959 2.627 RESID 96 (K): CB 31.783 31.783 31.709 0.074 RESID 96 (K): H 9.235 9.235 8.534 0.701 RESID 97 (T): HA 3.836 3.836 4.372 -0.536 RESID 97 (T): CA 67.649 67.649 64.129 3.520 RESID 97 (T): CB 68.340 68.340 69.009 -0.669 RESID 97 (T): H 7.922 7.922 7.945 -0.023 RESID 98 (L): HA 3.797 3.797 4.234 -0.437 RESID 98 (L): CA 58.337 58.337 57.237 1.099 RESID 98 (L): CB 39.572 39.572 41.761 -2.189 RESID 98 (L): H 7.707 7.707 7.747 -0.040 RESID 99 (K): HA 4.090 4.090 4.328 -0.238 RESID 99 (K): H 8.288 8.288 8.258 0.030 RESID 100 (E): HA 4.091 4.091 4.379 -0.288 RESID 100 (E): CA 59.684 59.684 57.414 2.270 RESID 100 (E): CB 29.818 29.818 30.075 -0.257 RESID 100 (E): H 8.482 8.482 7.869 0.613 RESID 101 (R): HA 4.413 4.413 4.375 0.038 RESID 101 (R): CA 55.872 55.872 57.093 -1.222 RESID 101 (R): CB 31.812 31.812 31.365 0.447 RESID 101 (R): H 7.492 7.492 7.676 -0.184 RESID 102 (G): CA 46.580 46.580 44.801 1.779 RESID 102 (G): H 7.870 7.870 7.759 0.111 RESID 103 (I): HA 3.591 3.591 4.255 -0.664 RESID 103 (I): CA 61.687 61.687 59.722 1.965 RESID 103 (I): CB 38.605 38.605 38.768 -0.163 RESID 103 (I): H 8.077 8.077 8.372 -0.295 RESID 104 (K): HA 3.982 3.982 4.167 -0.185 RESID 104 (K): CA 57.339 57.339 55.872 1.467 RESID 104 (K): CB 33.325 33.325 32.819 0.506 RESID 104 (K): H 7.430 7.430 8.137 -0.707 RESID 105 (A): HA 4.940 4.940 4.923 0.017 RESID 105 (A): CA 49.531 49.531 50.024 -0.493 RESID 105 (A): CB 18.313 18.313 19.762 -1.450 RESID 105 (A): H 8.607 8.607 8.598 0.009 RESID 106 (H): HA 5.099 5.099 4.552 0.547 RESID 106 (H): CA 56.337 56.337 56.839 -0.502 RESID 106 (H): CB 29.845 29.845 30.513 -0.668 RESID 106 (H): H 9.275 9.275 8.359 0.916 RESID 107 (S): HA 4.984 4.984 4.564 0.420 RESID 107 (S): CA 58.758 58.758 57.300 1.458 RESID 107 (S): CB 67.454 67.454 65.314 2.140 RESID 107 (S): H 8.499 8.499 8.211 0.288 RESID 108 (T): HA 4.884 4.884 4.568 0.316 RESID 108 (T): CA 62.078 62.078 60.958 1.121 RESID 108 (T): CB 70.692 70.692 69.425 1.267 RESID 108 (T): H 10.133 10.133 8.141 1.992 RESID 109 (A): HA 4.142 4.142 4.163 -0.021 RESID 109 (A): CA 56.112 56.112 54.858 1.254 RESID 109 (A): CB 18.161 18.161 18.467 -0.306 RESID 109 (A): H 9.023 9.023 8.474 0.549 RESID 110 (L): HA 4.214 4.214 4.182 0.032 RESID 110 (L): CA 58.030 58.030 57.259 0.771 RESID 110 (L): CB 41.126 41.126 41.039 0.087 RESID 110 (L): H 8.186 8.186 8.020 0.166 RESID 111 (T): HA 4.072 4.072 3.982 0.090 RESID 111 (T): CA 66.640 66.640 66.664 -0.024 RESID 111 (T): CB 67.838 67.838 68.407 -0.569 RESID 111 (T): H 8.100 8.100 8.236 -0.136 RESID 112 (A): HA 3.830 3.830 4.448 -0.618 RESID 112 (A): CA 56.145 56.145 52.510 3.635 RESID 112 (A): CB 17.510 17.510 18.305 -0.794 RESID 112 (A): H 7.431 7.431 7.445 -0.014 RESID 113 (E): HA 4.080 4.080 4.461 -0.381 RESID 113 (E): CA 59.571 59.571 57.554 2.017 RESID 113 (E): CB 29.823 29.823 31.465 -1.641 RESID 113 (E): H 7.959 7.959 8.280 -0.321 RESID 114 (L): HA 4.059 4.059 4.629 -0.570 RESID 114 (L): CA 58.025 58.025 55.660 2.365 RESID 114 (L): CB 41.384 41.384 40.438 0.945 RESID 114 (L): H 8.502 8.502 7.880 0.622 RESID 115 (A): HA 4.081 4.081 3.975 0.106 RESID 115 (A): CA 56.410 56.410 55.525 0.885 RESID 115 (A): CB 18.856 18.856 18.567 0.289 RESID 115 (A): H 8.825 8.825 7.594 1.231 RESID 116 (K): HA 4.341 4.341 4.306 0.035 RESID 116 (K): CA 59.528 59.528 58.706 0.822 RESID 116 (K): CB 32.562 32.562 31.792 0.770 RESID 116 (K): H 7.623 7.623 8.173 -0.550 RESID 117 (K): HA 4.093 4.093 4.077 0.016 RESID 117 (K): CA 59.476 59.476 58.615 0.861 RESID 117 (K): CB 32.736 32.736 32.018 0.718 RESID 117 (K): H 8.064 8.064 8.040 0.024 RESID 118 (N): HA 4.885 4.885 4.706 0.179 RESID 118 (N): CA 53.574 53.574 53.381 0.193 RESID 118 (N): CB 39.801 39.801 39.657 0.144 RESID 118 (N): H 7.952 7.952 7.708 0.244 RESID 119 (G): CA 46.203 46.203 44.739 1.464 RESID 119 (G): H 7.761 7.761 7.506 0.255 RESID 120 (Y): HA 4.813 4.813 4.724 0.089 RESID 120 (Y): CA 57.818 57.818 57.396 0.422 RESID 120 (Y): CB 40.701 40.701 39.414 1.287 RESID 120 (Y): H 8.246 8.246 8.067 0.179 RESID 121 (E): HA 4.141 4.141 4.314 -0.173 RESID 121 (E): CA 57.223 57.223 55.828 1.395 RESID 121 (E): CB 30.552 30.552 30.837 -0.285 RESID 121 (E): H 7.984 7.984 8.865 -0.881 RESID 122 (E): HA 4.383 4.383 4.606 -0.223 RESID 122 (E): CA 55.488 55.488 53.927 1.561 RESID 122 (E): CB 31.831 31.831 29.470 2.361 RESID 122 (E): H 8.252 8.252 8.633 -0.381 RESID 123 (P): HA 4.736 4.736 4.370 0.366 RESID 123 (P): CB 31.276 31.276 33.030 -1.754 RESID 124 (L): HA 3.992 3.992 3.953 0.039 RESID 124 (L): CA 58.045 58.045 56.383 1.662 RESID 124 (L): CB 44.224 44.224 42.014 2.210 RESID 124 (L): H 8.782 8.782 8.422 0.360 RESID 125 (G): CA 47.343 47.343 45.998 1.345 RESID 125 (G): H 7.380 7.380 7.769 -0.389 RESID 126 (D): HA 4.453 4.453 4.797 -0.344 RESID 126 (D): CA 54.623 54.623 52.891 1.732 RESID 126 (D): CB 40.482 40.482 40.273 0.209 RESID 126 (D): H 9.730 9.730 7.866 1.864 RESID 127 (L): HA 4.394 4.394 4.733 -0.339 RESID 127 (L): CA 54.980 54.980 53.430 1.550 RESID 127 (L): CB 41.331 41.331 45.025 -3.694 RESID 127 (L): H 8.495 8.495 7.372 1.123 RESID 128 (Q): HA 4.523 4.523 4.551 -0.028 RESID 128 (Q): CA 54.631 54.631 55.313 -0.682 RESID 128 (Q): CB 29.933 29.933 30.192 -0.259 RESID 128 (Q): H 7.918 7.918 8.459 -0.541 RESID 129 (T): HA 4.411 4.411 4.116 0.295 RESID 129 (T): CA 68.993 68.993 66.605 2.388 RESID 129 (T): CB 67.810 67.810 68.987 -1.177 RESID 129 (T): H 8.406 8.406 8.183 0.223 RESID 130 (V): HA 5.127 5.127 4.378 0.749 RESID 130 (V): CA 62.323 62.323 61.351 0.972 RESID 130 (V): CB 34.776 34.776 32.764 2.012 RESID 130 (V): H 7.544 7.544 7.867 -0.323 RESID 131 (T): HA 4.699 4.699 4.641 0.058 RESID 131 (T): CB 71.610 71.610 71.284 0.326 RESID 131 (T): H 8.658 8.658 8.297 0.361 RESID 132 (N): HA 5.386 5.386 4.990 0.396 RESID 132 (N): CA 53.824 53.824 52.526 1.298 RESID 132 (N): CB 41.101 41.101 40.772 0.329 RESID 132 (N): H 8.973 8.973 8.451 0.522 RESID 133 (L): HA 4.505 4.505 4.536 -0.031 RESID 133 (L): CA 53.926 53.926 53.416 0.510 RESID 133 (L): CB 45.807 45.807 44.228 1.579 RESID 133 (L): H 9.203 9.203 8.664 0.539 RESID 134 (K): HA 4.791 4.791 4.503 0.288 RESID 134 (K): CA 55.768 55.768 55.605 0.163 RESID 134 (K): CB 35.159 35.159 34.647 0.512 RESID 134 (K): H 8.014 8.014 7.981 0.033 RESID 135 (F): HA 4.815 4.815 4.821 -0.006 RESID 135 (F): CA 55.734 55.734 56.020 -0.286 RESID 135 (F): CB 41.083 41.083 39.928 1.155 RESID 135 (F): H 8.700 8.700 8.261 0.439 RESID 136 (G): CA 47.889 47.889 44.920 2.969 RESID 136 (G): H 8.844 8.844 8.182 0.662 RESID 137 (N): HA 4.710 4.710 4.403 0.307 RESID 137 (N): CB 38.567 38.567 38.427 0.140 RESID 138 (M): HA 5.112 5.112 4.712 0.400 RESID 138 (M): CA 55.276 55.276 54.314 0.962 RESID 138 (M): CB 34.375 34.375 33.936 0.439 RESID 138 (M): H 8.281 8.281 7.808 0.473 RESID 139 (K): HA 4.757 4.757 4.716 0.041 RESID 139 (K): CB 35.153 35.153 33.208 1.945 RESID 139 (K): H 7.912 7.912 8.515 -0.603 RESID 140 (V): HA 4.673 4.673 4.464 0.209 RESID 140 (V): CB 36.675 36.675 34.937 1.738 RESID 140 (V): H 8.641 8.641 8.020 0.621 RESID 141 (E): HA 5.797 5.797 5.168 0.629 RESID 141 (E): CA 54.443 54.443 54.261 0.182 RESID 141 (E): CB 34.480 34.480 33.516 0.965 RESID 141 (E): H 9.505 9.505 9.023 0.482 RESID 142 (T): HA 5.456 5.456 4.738 0.718 RESID 142 (T): CA 60.767 60.767 60.683 0.084 RESID 142 (T): CB 69.189 69.189 70.533 -1.344 RESID 142 (T): H 9.574 9.574 8.022 1.552 RESID 143 (F): HA 6.015 6.015 4.815 1.200 RESID 143 (F): CA 54.928 54.928 58.058 -3.130 RESID 143 (F): CB 43.210 43.210 41.752 1.458 RESID 143 (F): H 8.716 8.716 8.426 0.290 RESID 144 (Y): HA 5.259 5.259 4.737 0.522 RESID 144 (Y): CA 53.578 53.578 52.922 0.656 RESID 144 (Y): CB 38.782 38.782 38.615 0.167 RESID 144 (Y): H 8.822 8.822 8.212 0.610 RESID 145 (P): HA 3.721 3.721 3.844 -0.123 RESID 145 (P): CA 62.689 62.689 62.785 -0.096 RESID 145 (P): CB 32.733 32.733 32.094 0.639 RESID 146 (G): CA 43.650 43.650 43.834 -0.184 RESID 147 (K): HA 4.046 4.046 4.417 -0.371 RESID 147 (K): CA 56.338 56.338 56.338 -0.000 RESID 147 (K): CB 34.464 34.464 33.347 1.117 RESID 147 (K): H 7.888 7.888 8.051 -0.163 RESID 148 (G): CA 47.784 47.784 46.611 1.173 RESID 148 (G): H 7.902 7.902 8.225 -0.323 RESID 149 (H): HA 3.054 3.054 3.511 -0.457 RESID 149 (H): CA 59.464 59.464 57.770 1.694 RESID 149 (H): CB 27.613 27.613 30.392 -2.779 RESID 149 (H): H 6.713 6.713 7.616 -0.903 RESID 150 (T): HA 4.663 4.663 4.646 0.017 RESID 150 (T): CB 73.401 73.401 71.184 2.217 RESID 150 (T): H 7.394 7.394 7.150 0.244 RESID 151 (E): HA 3.529 3.529 4.405 -0.876 RESID 151 (E): CA 58.556 58.556 57.604 0.952 RESID 151 (E): CB 30.848 30.848 30.032 0.816 RESID 151 (E): H 9.758 9.758 8.803 0.955 RESID 152 (D): HA 4.467 4.467 4.577 -0.110 RESID 152 (D): CA 53.927 53.927 53.163 0.764 RESID 152 (D): CB 42.095 42.095 42.527 -0.432 RESID 152 (D): H 9.582 9.582 7.623 1.959 RESID 153 (N): HA 4.685 4.685 4.658 0.027 RESID 153 (N): CB 39.479 39.479 38.458 1.021 RESID 153 (N): H 6.489 6.489 8.041 -1.552 RESID 154 (I): HA 5.409 5.409 4.968 0.441 RESID 154 (I): CA 60.070 60.070 58.828 1.242 RESID 154 (I): CB 42.288 42.288 42.618 -0.330 RESID 154 (I): H 8.274 8.274 7.497 0.777 RESID 155 (V): HA 5.109 5.109 4.779 0.330 RESID 155 (V): CA 59.161 59.161 60.243 -1.082 RESID 155 (V): CB 33.993 33.993 34.020 -0.027 RESID 155 (V): H 9.170 9.170 8.490 0.680 RESID 156 (V): HA 5.128 5.128 4.138 0.990 RESID 156 (V): CA 61.281 61.281 63.016 -1.735 RESID 156 (V): CB 35.034 35.034 31.364 3.670 RESID 156 (V): H 7.945 7.945 8.369 -0.424 RESID 157 (W): HA 5.538 5.538 5.359 0.179 RESID 157 (W): CA 54.631 54.631 55.218 -0.587 RESID 157 (W): CB 34.499 34.499 33.664 0.835 RESID 157 (W): H 10.210 10.210 9.334 0.876 RESID 158 (L): HA 5.175 5.175 4.661 0.514 RESID 158 (L): CA 50.707 50.707 51.274 -0.567 RESID 158 (L): CB 41.517 41.517 43.639 -2.122 RESID 158 (L): H 7.972 7.972 8.486 -0.514 RESID 159 (P): HA 3.677 3.677 4.162 -0.485 RESID 159 (P): CA 64.344 64.344 63.743 0.601 RESID 159 (P): CB 32.898 32.898 31.879 1.019 RESID 160 (Q): HA 3.935 3.935 3.910 0.025 RESID 160 (Q): CA 57.495 57.495 57.048 0.447 RESID 160 (Q): CB 28.617 28.617 28.925 -0.308 RESID 160 (Q): H 8.800 8.800 8.127 0.673 RESID 161 (Y): HA 4.698 4.698 4.555 0.143 RESID 161 (Y): CB 42.442 42.442 39.021 3.421 RESID 161 (Y): H 6.788 6.788 7.197 -0.409 RESID 162 (N): HA 3.369 3.369 3.765 -0.396 RESID 162 (N): CA 55.070 55.070 54.420 0.650 RESID 162 (N): CB 36.210 36.210 36.967 -0.757 RESID 162 (N): H 7.515 7.515 8.008 -0.493 RESID 163 (I): HA 4.525 4.525 4.422 0.103 RESID 163 (I): CA 60.702 60.702 61.485 -0.783 RESID 163 (I): CB 41.734 41.734 39.608 2.126 RESID 163 (I): H 6.222 6.222 7.239 -1.017 RESID 164 (L): HA 5.318 5.318 5.506 -0.188 RESID 164 (L): CA 52.946 52.946 53.274 -0.328 RESID 164 (L): CB 46.438 46.438 47.169 -0.731 RESID 164 (L): H 8.891 8.891 9.278 -0.387 RESID 165 (V): HA 4.307 4.307 4.631 -0.324 RESID 165 (V): CA 62.304 62.304 60.216 2.088 RESID 165 (V): CB 30.070 30.070 30.574 -0.504 RESID 165 (V): H 10.410 10.410 8.623 1.787 RESID 166 (G): CA 46.043 46.043 46.345 -0.302 RESID 166 (G): H 8.498 8.498 8.580 -0.082 RESID 167 (G): CA 45.572 45.572 44.776 0.796 RESID 167 (G): H 7.850 7.850 8.112 -0.262 RESID 168 (C): HA 4.390 4.390 3.995 0.395 RESID 168 (C): CA 62.028 62.028 61.491 0.537 RESID 168 (C): CB 27.570 27.570 25.535 2.035 RESID 168 (C): H 8.294 8.294 8.490 -0.196 RESID 169 (L): HA 3.938 3.938 4.193 -0.255 RESID 169 (L): CA 56.617 56.617 57.477 -0.860 RESID 169 (L): CB 44.233 44.233 42.553 1.680 RESID 169 (L): H 6.691 6.691 7.896 -1.205 RESID 170 (V): HA 4.458 4.458 4.339 0.119 RESID 170 (V): CA 60.979 60.979 61.289 -0.310 RESID 170 (V): CB 34.100 34.100 30.856 3.244 RESID 170 (V): H 7.590 7.590 7.465 0.125 RESID 171 (K): H 8.497 8.497 8.243 0.254 RESID 172 (S): HA 4.545 4.545 4.713 -0.168 RESID 172 (S): CA 58.000 58.000 56.989 1.011 RESID 172 (S): CB 64.511 64.511 65.269 -0.758 RESID 172 (S): H 8.291 8.291 8.291 0.000 RESID 173 (T): HA 3.161 3.161 4.219 -1.058 RESID 173 (T): CA 65.228 65.228 65.301 -0.073 RESID 173 (T): CB 68.382 68.382 68.701 -0.319 RESID 173 (T): H 8.340 8.340 8.827 -0.487 RESID 174 (S): HA 4.307 4.307 4.597 -0.290 RESID 174 (S): CA 59.126 59.126 58.297 0.829 RESID 174 (S): CB 63.675 63.675 62.852 0.823 RESID 174 (S): H 7.940 7.940 7.737 0.203 RESID 175 (A): HA 4.521 4.521 4.672 -0.151 RESID 175 (A): CA 52.975 52.975 51.323 1.652 RESID 175 (A): CB 19.955 19.955 21.181 -1.226 RESID 175 (A): H 7.733 7.733 7.502 0.231 RESID 176 (K): HA 4.581 4.581 4.401 0.180 RESID 176 (K): CA 55.233 55.233 56.491 -1.258 RESID 176 (K): CB 33.382 33.382 33.408 -0.026 RESID 176 (K): H 8.903 8.903 8.533 0.370 RESID 177 (D): HA 4.684 4.684 4.723 -0.039 RESID 177 (D): CB 43.202 43.202 43.218 -0.016 RESID 177 (D): H 7.858 7.858 7.482 0.376 RESID 178 (L): HA 3.985 3.985 4.381 -0.396 RESID 178 (L): CA 56.328 56.328 55.195 1.133 RESID 178 (L): CB 42.563 42.563 42.475 0.088 RESID 178 (L): H 8.430 8.430 8.524 -0.094 RESID 179 (G): CA 45.711 45.711 44.715 0.996 RESID 179 (G): H 8.880 8.880 7.912 0.968 RESID 180 (N): HA 4.772 4.772 4.773 -0.001 RESID 180 (N): CA 54.360 54.360 53.045 1.315 RESID 180 (N): CB 38.302 38.302 38.777 -0.475 RESID 181 (V): HA 4.706 4.706 3.797 0.909 RESID 181 (V): CB 31.764 31.764 30.239 1.525 RESID 181 (V): H 8.776 8.776 7.868 0.908 RESID 182 (A): HA 4.138 4.138 4.054 0.084 RESID 182 (A): CA 56.081 56.081 54.476 1.605 RESID 182 (A): CB 18.661 18.661 19.068 -0.407 RESID 182 (A): H 8.170 8.170 7.865 0.305 RESID 183 (D): HA 4.941 4.941 4.550 0.391 RESID 183 (D): CA 53.039 53.039 52.809 0.230 RESID 183 (D): CB 42.226 42.226 41.129 1.097 RESID 183 (D): H 7.837 7.837 8.009 -0.172 RESID 184 (A): HA 4.356 4.356 4.253 0.103 RESID 184 (A): CA 51.689 51.689 50.737 0.952 RESID 184 (A): CB 22.565 22.565 21.687 0.878 RESID 184 (A): H 6.954 6.954 7.094 -0.140 RESID 185 (Y): HA 4.599 4.599 4.749 -0.150 RESID 185 (Y): CA 57.120 57.120 57.302 -0.182 RESID 185 (Y): CB 38.673 38.673 37.803 0.869 RESID 185 (Y): H 8.883 8.883 8.695 0.188 RESID 186 (V): HA 4.099 4.099 4.038 0.061 RESID 186 (V): CA 67.481 67.481 65.550 1.931 RESID 186 (V): CB 31.929 31.929 31.772 0.157 RESID 186 (V): H 8.659 8.659 8.467 0.192 RESID 187 (N): HA 4.780 4.780 4.660 0.120 RESID 187 (N): CA 55.924 55.924 55.293 0.631 RESID 187 (N): CB 38.271 38.271 38.441 -0.171 RESID 187 (N): H 8.861 8.861 8.594 0.267 RESID 188 (E): HA 4.504 4.504 4.614 -0.110 RESID 188 (E): CA 58.248 58.248 56.384 1.864 RESID 188 (E): CB 31.277 31.277 30.747 0.530 RESID 188 (E): H 7.894 7.894 8.131 -0.237 RESID 189 (W): HA 4.717 4.717 4.543 0.174 RESID 189 (W): CB 31.079 31.079 28.939 2.140 RESID 189 (W): H 7.922 7.922 8.753 -0.831 RESID 190 (S): HA 4.002 4.002 4.107 -0.105 RESID 190 (S): CA 62.411 62.411 61.587 0.824 RESID 190 (S): CB 62.212 62.212 62.950 -0.737 RESID 190 (S): H 8.582 8.582 8.339 0.243 RESID 191 (T): HA 4.016 4.016 4.184 -0.168 RESID 191 (T): CA 66.619 66.619 66.054 0.565 RESID 191 (T): CB 68.763 68.763 68.745 0.018 RESID 191 (T): H 7.603 7.603 8.302 -0.699 RESID 192 (S): HA 4.230 4.230 4.410 -0.180 RESID 192 (S): CA 62.522 62.522 61.440 1.082 RESID 192 (S): CB 62.300 62.300 63.198 -0.898 RESID 192 (S): H 8.461 8.461 8.076 0.385 RESID 193 (I): HA 3.731 3.731 3.907 -0.176 RESID 193 (I): CA 64.669 64.669 62.928 1.740 RESID 193 (I): CB 36.122 36.122 36.420 -0.298 RESID 193 (I): H 8.164 8.164 8.445 -0.281 RESID 194 (E): HA 4.049 4.049 4.031 0.018 RESID 194 (E): CA 60.830 60.830 59.691 1.139 RESID 194 (E): CB 29.302 29.302 28.939 0.363 RESID 194 (E): H 8.631 8.631 7.900 0.731 RESID 195 (N): HA 4.542 4.542 4.671 -0.129 RESID 195 (N): CA 55.906 55.906 55.466 0.440 RESID 195 (N): CB 37.672 37.672 38.273 -0.601 RESID 195 (N): H 8.655 8.655 7.582 1.073 RESID 196 (V): HA 3.591 3.591 4.058 -0.467 RESID 196 (V): CA 67.745 67.745 64.815 2.930 RESID 196 (V): CB 31.762 31.762 31.742 0.020 RESID 196 (V): H 7.733 7.733 8.019 -0.286 RESID 197 (L): HA 4.000 4.000 4.752 -0.752 RESID 197 (L): CA 57.727 57.727 55.743 1.984 RESID 197 (L): CB 42.667 42.667 42.133 0.534 RESID 197 (L): H 8.166 8.166 7.081 1.085 RESID 198 (K): HA 3.946 3.946 4.365 -0.419 RESID 198 (K): CA 58.239 58.239 57.715 0.524 RESID 198 (K): CB 33.405 33.405 32.670 0.735 RESID 198 (K): H 8.015 8.015 7.655 0.360 RESID 199 (R): HA 3.613 3.613 4.412 -0.799 RESID 199 (R): CA 58.809 58.809 57.713 1.096 RESID 199 (R): CB 30.691 30.691 32.495 -1.804 RESID 199 (R): H 7.088 7.088 7.640 -0.552 RESID 200 (Y): HA 4.414 4.414 4.307 0.107 RESID 200 (Y): CA 55.158 55.158 56.373 -1.215 RESID 200 (Y): CB 36.936 36.936 35.706 1.230 RESID 200 (Y): H 7.236 7.236 7.799 -0.563 RESID 201 (R): HA 4.256 4.256 4.142 0.114 RESID 201 (R): CA 57.356 57.356 58.074 -0.718 RESID 201 (R): CB 30.966 30.966 30.687 0.279 RESID 201 (R): H 7.847 7.847 7.400 0.447 RESID 202 (N): HA 4.965 4.965 4.543 0.422 RESID 202 (N): CA 52.781 52.781 54.042 -1.261 RESID 202 (N): CB 38.880 38.880 37.716 1.164 RESID 202 (N): H 8.518 8.518 8.339 0.179 RESID 203 (I): HA 4.075 4.075 4.631 -0.556 RESID 203 (I): CA 63.082 63.082 60.769 2.313 RESID 203 (I): CB 41.373 41.373 40.789 0.584 RESID 203 (I): H 8.216 8.216 7.953 0.263 RESID 204 (N): HA 5.117 5.117 4.572 0.545 RESID 204 (N): CA 54.624 54.624 55.042 -0.418 RESID 204 (N): CB 40.022 40.022 39.864 0.158 RESID 204 (N): H 9.379 9.379 8.968 0.411 RESID 205 (A): HA 4.989 4.989 4.808 0.181 RESID 205 (A): CA 51.751 51.751 51.787 -0.036 RESID 205 (A): CB 22.065 22.065 21.818 0.247 RESID 205 (A): H 7.410 7.410 7.493 -0.083 RESID 206 (V): HA 5.295 5.295 4.987 0.308 RESID 206 (V): CA 60.433 60.433 60.666 -0.233 RESID 206 (V): CB 34.781 34.781 35.254 -0.473 RESID 206 (V): H 8.749 8.749 8.314 0.435 RESID 207 (V): HA 4.614 4.614 4.564 0.050 RESID 207 (V): CB 34.005 34.005 32.110 1.895 RESID 207 (V): H 8.957 8.957 8.923 0.034 RESID 208 (P): HA 4.833 4.833 4.757 0.076 RESID 208 (P): CA 62.246 62.246 62.757 -0.511 RESID 208 (P): CB 32.790 32.790 32.730 0.060 RESID 209 (G): CA 47.562 47.562 45.635 1.927 RESID 209 (G): H 7.194 7.194 8.230 -1.036 RESID 210 (H): HA 4.567 4.567 5.486 -0.919 RESID 210 (H): CA 55.305 55.305 55.204 0.101 RESID 210 (H): CB 31.061 31.061 33.283 -2.222 RESID 210 (H): H 7.725 7.725 7.432 0.293 RESID 211 (G): CA 44.100 44.100 45.400 -1.300 RESID 211 (G): H 9.240 9.240 8.504 0.736 RESID 212 (E): HA 4.255 4.255 4.512 -0.257 RESID 212 (E): CA 57.416 57.416 54.867 2.549 RESID 212 (E): CB 30.621 30.621 31.811 -1.190 RESID 212 (E): H 8.272 8.272 7.971 0.301 RESID 213 (V): HA 3.916 3.916 4.184 -0.268 RESID 213 (V): CA 64.124 64.124 63.798 0.326 RESID 213 (V): CB 32.553 32.553 31.962 0.591 RESID 213 (V): H 8.336 8.336 8.372 -0.036 RESID 214 (G): CA 46.137 46.137 45.452 0.685 RESID 214 (G): H 8.127 8.127 8.982 -0.855 RESID 215 (D): HA 4.916 4.916 4.835 0.081 RESID 215 (D): CA 52.956 52.956 54.024 -1.068 RESID 215 (D): CB 41.904 41.904 44.401 -2.498 RESID 215 (D): H 8.396 8.396 7.866 0.530 RESID 216 (K): HA 3.964 3.964 4.140 -0.176 RESID 216 (K): CA 60.209 60.209 58.844 1.365 RESID 216 (K): CB 32.629 32.629 31.863 0.766 RESID 216 (K): H 8.658 8.658 8.789 -0.131 RESID 217 (G): CA 47.400 47.400 46.521 0.879 RESID 217 (G): H 9.270 9.270 8.463 0.807 RESID 218 (L): HA 4.278 4.278 4.241 0.037 RESID 218 (L): CA 59.919 59.919 57.000 2.919 RESID 218 (L): CB 41.844 41.844 41.958 -0.114 RESID 218 (L): H 8.500 8.500 7.756 0.744 RESID 219 (L): HA 4.052 4.052 4.173 -0.121 RESID 219 (L): CA 60.061 60.061 57.436 2.625 RESID 219 (L): CB 40.768 40.768 41.116 -0.348 RESID 219 (L): H 8.055 8.055 7.928 0.127 RESID 220 (L): HA 4.098 4.098 4.028 0.070 RESID 220 (L): CA 58.225 58.225 57.614 0.611 RESID 220 (L): CB 40.447 40.447 41.018 -0.571 RESID 220 (L): H 6.978 6.978 7.559 -0.581 RESID 221 (H): HA 4.525 4.525 4.354 0.171 RESID 221 (H): CA 58.983 58.983 59.351 -0.368 RESID 221 (H): CB 30.038 30.038 29.254 0.784 RESID 221 (H): H 8.833 8.833 7.847 0.986 RESID 222 (T): HA 4.457 4.457 3.762 0.695 RESID 222 (T): CA 68.959 68.959 66.670 2.289 RESID 222 (T): CB 68.872 68.872 68.567 0.305 RESID 222 (T): H 7.693 7.693 7.712 -0.019 RESID 223 (L): HA 3.916 3.916 4.094 -0.178 RESID 223 (L): CA 58.587 58.587 57.478 1.109 RESID 223 (L): CB 41.673 41.673 41.900 -0.227 RESID 223 (L): H 7.479 7.479 7.649 -0.170 RESID 224 (D): HA 4.359 4.359 4.640 -0.281 RESID 224 (D): CA 57.672 57.672 55.227 2.445 RESID 224 (D): CB 40.495 40.495 41.538 -1.043 RESID 224 (D): H 7.707 7.707 7.894 -0.187 RESID 225 (L): HA 3.991 3.991 4.467 -0.476 RESID 225 (L): CA 56.484 56.484 54.312 2.172 RESID 225 (L): CB 42.498 42.498 43.125 -0.627 RESID 225 (L): H 7.405 7.405 7.746 -0.341 RESID 226 (L): HA 4.055 4.055 4.669 -0.614 RESID 226 (L): CA 55.487 55.487 53.895 1.592 RESID 226 (L): CB 43.958 43.958 42.808 1.150 RESID 226 (L): H 7.078 7.078 7.693 -0.615 N HA C CA CB H RESID 4 (V): ----- 0.211 ----- -1.146 0.869 -0.245 RESID 5 (E): ----- -0.169 ----- 0.252 0.901 -0.104 RESID 6 (K): ----- -0.157 ----- 0.869 0.251 -0.071 RESID 7 (T): ----- -0.129 ----- 0.435 0.622 0.234 RESID 8 (V): ----- 0.988 ----- -2.160 2.703 0.259 RESID 9 (I): ----- 0.121 ----- -0.077 2.305 0.177 RESID 10 (K): ----- 0.305 ----- 0.082 3.051 0.098 RESID 11 (N): ----- 0.271 ----- -1.199 -0.917 0.155 RESID 12 (E): ----- 0.126 ----- 1.471 0.610 0.103 RESID 13 (T): ----- 0.203 ----- -1.359 0.856 -0.449 RESID 14 (G): ----- ----- ----- 0.699 ----- -0.445 RESID 15 (T): ----- 0.073 ----- -3.124 0.784 0.338 RESID 16 (I): ----- 0.369 ----- 0.919 2.674 -0.364 RESID 17 (S): ----- -0.041 ----- 0.213 0.979 0.791 RESID 18 (I): ----- 0.885 ----- -0.650 0.572 0.348 RESID 19 (S): ----- 0.912 ----- 0.283 1.611 1.129 RESID 20 (Q): ----- -0.141 ----- 2.961 2.078 -0.179 RESID 21 (L): ----- 0.577 ----- -0.291 0.780 0.272 RESID 22 (N): ----- -0.158 ----- -0.053 -0.094 0.891 RESID 23 (K): ----- -0.728 ----- 3.907 -1.609 ----- RESID 24 (N): ----- 0.276 ----- 1.541 -0.702 0.411 RESID 25 (V): ----- -0.348 ----- 1.353 -0.728 0.054 RESID 26 (W): ----- -0.075 ----- 0.103 -1.827 0.130 RESID 27 (V): ----- 0.196 ----- 1.307 1.328 1.365 RESID 28 (H): ----- 0.610 ----- -0.568 3.280 -0.147 RESID 29 (T): ----- 1.125 ----- -0.385 3.192 0.463 RESID 30 (E): ----- 1.320 ----- -0.988 3.300 0.604 RESID 31 (L): ----- 0.110 ----- ----- 0.753 0.660 RESID 32 (G): ----- ----- ----- -1.564 ----- 0.059 RESID 33 (S): ----- 0.458 ----- -1.286 0.928 -0.489 RESID 34 (F): ----- 0.024 ----- ----- 0.486 0.559 RESID 35 (N): ----- 0.071 ----- 0.604 1.078 ----- RESID 36 (G): ----- ----- ----- 0.429 ----- -0.223 RESID 37 (E): ----- 0.118 ----- 0.208 1.053 -0.172 RESID 38 (A): ----- 0.252 ----- 0.055 -0.680 -0.043 RESID 39 (V): ----- 0.247 ----- 1.478 3.466 0.444 RESID 40 (P): ----- 0.651 ----- 0.011 1.160 ----- RESID 41 (S): ----- -0.251 ----- ----- 0.498 -0.384 RESID 42 (N): ----- 1.888 ----- -2.608 3.748 0.822 RESID 43 (G): ----- ----- ----- -0.236 ----- 0.563 RESID 44 (L): ----- 0.611 ----- -1.707 3.553 1.020 RESID 45 (V): ----- -0.230 ----- 1.142 2.183 1.408 RESID 46 (L): ----- 0.475 ----- -0.644 0.301 0.640 RESID 47 (N): ----- -0.133 ----- ----- -0.201 0.402 RESID 48 (T): ----- 0.438 ----- -0.044 -0.111 -0.361 RESID 49 (S): ----- -0.276 ----- 1.156 -0.411 ----- RESID 50 (K): ----- 0.341 ----- ----- 0.329 0.410 RESID 51 (G): ----- ----- ----- 0.117 ----- -0.299 RESID 52 (L): ----- 0.830 ----- -1.690 0.856 0.813 RESID 53 (V): ----- 0.066 ----- -0.858 -0.264 0.953 RESID 54 (L): ----- 0.478 ----- -0.715 -1.163 0.346 RESID 55 (V): ----- 0.287 ----- 1.398 1.042 0.759 RESID 56 (D): ----- 0.472 ----- ----- 1.738 0.770 RESID 57 (S): ----- 0.054 ----- -3.116 2.146 -0.223 RESID 58 (S): ----- -0.260 ----- 0.978 -0.183 -0.500 RESID 59 (W): ----- -0.474 ----- -1.114 1.609 -1.217 RESID 60 (D): ----- -0.508 ----- -0.264 -1.749 -0.668 RESID 61 (D): ----- 0.294 ----- 1.632 1.879 -0.203 RESID 62 (K): ----- -0.045 ----- 1.383 0.210 -0.175 RESID 63 (L): ----- 0.018 ----- 0.763 2.102 1.767 RESID 64 (T): ----- 0.363 ----- 1.896 0.680 -0.611 RESID 65 (K): ----- -0.194 ----- 0.988 0.210 0.601 RESID 66 (E): ----- -0.113 ----- ----- 0.575 -0.477 RESID 67 (L): ----- -0.341 ----- 2.323 -1.121 0.903 RESID 68 (I): ----- -0.759 ----- 1.849 -0.803 0.276 RESID 69 (E): ----- -0.154 ----- 1.338 0.046 0.044 RESID 70 (M): ----- -0.693 ----- 2.460 -0.084 0.903 RESID 71 (V): ----- -0.219 ----- -0.229 -0.282 0.912 RESID 72 (E): ----- 0.001 ----- 2.278 -0.053 0.951 RESID 74 (K): ----- -0.182 ----- 0.241 -0.766 -0.185 RESID 75 (F): ----- 0.120 ----- -0.154 -0.149 0.315 RESID 76 (Q): ----- 0.021 ----- -0.490 -0.268 -0.627 RESID 77 (K): ----- -0.064 ----- 0.563 3.034 -0.189 RESID 78 (R): ----- 0.136 ----- -1.241 1.166 -0.562 RESID 79 (V): ----- 0.500 ----- -0.148 -0.303 1.759 RESID 80 (T): ----- -0.038 ----- 1.113 0.059 0.509 RESID 81 (D): ----- 0.515 ----- -0.477 2.426 -0.408 RESID 82 (V): ----- 1.136 ----- -2.256 2.038 0.433 RESID 83 (I): ----- 0.373 ----- -1.369 3.030 0.323 RESID 84 (I): ----- 0.518 ----- -0.975 0.053 -0.023 RESID 85 (T): ----- 0.105 ----- 1.746 0.123 2.865 RESID 86 (H): ----- -0.178 ----- ----- -3.607 ----- RESID 87 (A): ----- 0.021 ----- 0.334 -0.431 0.356 RESID 88 (H): ----- 0.772 ----- -2.724 2.467 -1.663 RESID 89 (A): ----- -0.359 ----- 1.280 0.764 ----- RESID 90 (D): ----- -1.092 ----- 1.772 -4.922 0.006 RESID 91 (R): ----- -0.383 ----- -1.554 0.648 -1.138 RESID 92 (I): ----- -0.669 ----- 1.409 6.493 0.073 RESID 93 (G): ----- ----- ----- -0.094 ----- 0.551 RESID 94 (G): ----- ----- ----- 0.619 ----- -0.384 RESID 95 (I): ----- 0.218 ----- 0.470 0.324 -0.011 RESID 96 (K): ----- -0.122 ----- 2.627 0.074 0.701 RESID 97 (T): ----- -0.536 ----- 3.520 -0.669 -0.023 RESID 98 (L): ----- -0.437 ----- 1.099 -2.189 -0.040 RESID 99 (K): ----- -0.238 ----- ----- ----- 0.030 RESID 100 (E): ----- -0.288 ----- 2.270 -0.257 0.613 RESID 101 (R): ----- 0.038 ----- -1.222 0.447 -0.184 RESID 102 (G): ----- ----- ----- 1.779 ----- 0.111 RESID 103 (I): ----- -0.664 ----- 1.965 -0.163 -0.295 RESID 104 (K): ----- -0.185 ----- 1.467 0.506 -0.707 RESID 105 (A): ----- 0.017 ----- -0.493 -1.450 0.009 RESID 106 (H): ----- 0.547 ----- -0.502 -0.668 0.916 RESID 107 (S): ----- 0.420 ----- 1.458 2.140 0.288 RESID 108 (T): ----- 0.316 ----- 1.121 1.267 1.992 RESID 109 (A): ----- -0.021 ----- 1.254 -0.306 0.549 RESID 110 (L): ----- 0.032 ----- 0.771 0.087 0.166 RESID 111 (T): ----- 0.090 ----- -0.024 -0.569 -0.136 RESID 112 (A): ----- -0.618 ----- 3.635 -0.794 -0.014 RESID 113 (E): ----- -0.381 ----- 2.017 -1.641 -0.321 RESID 114 (L): ----- -0.570 ----- 2.365 0.945 0.622 RESID 115 (A): ----- 0.106 ----- 0.885 0.289 1.231 RESID 116 (K): ----- 0.035 ----- 0.822 0.770 -0.550 RESID 117 (K): ----- 0.016 ----- 0.861 0.718 0.024 RESID 118 (N): ----- 0.179 ----- 0.193 0.144 0.244 RESID 119 (G): ----- ----- ----- 1.464 ----- 0.255 RESID 120 (Y): ----- 0.089 ----- 0.422 1.287 0.179 RESID 121 (E): ----- -0.173 ----- 1.395 -0.285 -0.881 RESID 122 (E): ----- -0.223 ----- 1.561 2.361 -0.381 RESID 123 (P): ----- 0.366 ----- ----- -1.754 ----- RESID 124 (L): ----- 0.039 ----- 1.662 2.210 0.360 RESID 125 (G): ----- ----- ----- 1.345 ----- -0.389 RESID 126 (D): ----- -0.344 ----- 1.732 0.209 1.864 RESID 127 (L): ----- -0.339 ----- 1.550 -3.694 1.123 RESID 128 (Q): ----- -0.028 ----- -0.682 -0.259 -0.541 RESID 129 (T): ----- 0.295 ----- 2.388 -1.177 0.223 RESID 130 (V): ----- 0.749 ----- 0.972 2.012 -0.323 RESID 131 (T): ----- 0.058 ----- ----- 0.326 0.361 RESID 132 (N): ----- 0.396 ----- 1.298 0.329 0.522 RESID 133 (L): ----- -0.031 ----- 0.510 1.579 0.539 RESID 134 (K): ----- 0.288 ----- 0.163 0.512 0.033 RESID 135 (F): ----- -0.006 ----- -0.286 1.155 0.439 RESID 136 (G): ----- ----- ----- 2.969 ----- 0.662 RESID 137 (N): ----- 0.307 ----- ----- 0.140 ----- RESID 138 (M): ----- 0.400 ----- 0.962 0.439 0.473 RESID 139 (K): ----- 0.041 ----- ----- 1.945 -0.603 RESID 140 (V): ----- 0.209 ----- ----- 1.738 0.621 RESID 141 (E): ----- 0.629 ----- 0.182 0.965 0.482 RESID 142 (T): ----- 0.718 ----- 0.084 -1.344 1.552 RESID 143 (F): ----- 1.200 ----- -3.130 1.458 0.290 RESID 144 (Y): ----- 0.522 ----- 0.656 0.167 0.610 RESID 145 (P): ----- -0.123 ----- -0.096 0.639 ----- RESID 146 (G): ----- ----- ----- -0.184 ----- ----- RESID 147 (K): ----- -0.371 ----- -0.000 1.117 -0.163 RESID 148 (G): ----- ----- ----- 1.173 ----- -0.323 RESID 149 (H): ----- -0.457 ----- 1.694 -2.779 -0.903 RESID 150 (T): ----- 0.017 ----- ----- 2.217 0.244 RESID 151 (E): ----- -0.876 ----- 0.952 0.816 0.955 RESID 152 (D): ----- -0.110 ----- 0.764 -0.432 1.959 RESID 153 (N): ----- 0.027 ----- ----- 1.021 -1.552 RESID 154 (I): ----- 0.441 ----- 1.242 -0.330 0.777 RESID 155 (V): ----- 0.330 ----- -1.082 -0.027 0.680 RESID 156 (V): ----- 0.990 ----- -1.735 3.670 -0.424 RESID 157 (W): ----- 0.179 ----- -0.587 0.835 0.876 RESID 158 (L): ----- 0.514 ----- -0.567 -2.122 -0.514 RESID 159 (P): ----- -0.485 ----- 0.601 1.019 ----- RESID 160 (Q): ----- 0.025 ----- 0.447 -0.308 0.673 RESID 161 (Y): ----- 0.143 ----- ----- 3.421 -0.409 RESID 162 (N): ----- -0.396 ----- 0.650 -0.757 -0.493 RESID 163 (I): ----- 0.103 ----- -0.783 2.126 -1.017 RESID 164 (L): ----- -0.188 ----- -0.328 -0.731 -0.387 RESID 165 (V): ----- -0.324 ----- 2.088 -0.504 1.787 RESID 166 (G): ----- ----- ----- -0.302 ----- -0.082 RESID 167 (G): ----- ----- ----- 0.796 ----- -0.262 RESID 168 (C): ----- 0.395 ----- 0.537 2.035 -0.196 RESID 169 (L): ----- -0.255 ----- -0.860 1.680 -1.205 RESID 170 (V): ----- 0.119 ----- -0.310 3.244 0.125 RESID 171 (K): ----- ----- ----- ----- ----- 0.254 RESID 172 (S): ----- -0.168 ----- 1.011 -0.758 0.000 RESID 173 (T): ----- -1.058 ----- -0.073 -0.319 -0.487 RESID 174 (S): ----- -0.290 ----- 0.829 0.823 0.203 RESID 175 (A): ----- -0.151 ----- 1.652 -1.226 0.231 RESID 176 (K): ----- 0.180 ----- -1.258 -0.026 0.370 RESID 177 (D): ----- -0.039 ----- ----- -0.016 0.376 RESID 178 (L): ----- -0.396 ----- 1.133 0.088 -0.094 RESID 179 (G): ----- ----- ----- 0.996 ----- 0.968 RESID 180 (N): ----- -0.001 ----- 1.315 -0.475 ----- RESID 181 (V): ----- 0.909 ----- ----- 1.525 0.908 RESID 182 (A): ----- 0.084 ----- 1.605 -0.407 0.305 RESID 183 (D): ----- 0.391 ----- 0.230 1.097 -0.172 RESID 184 (A): ----- 0.103 ----- 0.952 0.878 -0.140 RESID 185 (Y): ----- -0.150 ----- -0.182 0.869 0.188 RESID 186 (V): ----- 0.061 ----- 1.931 0.157 0.192 RESID 187 (N): ----- 0.120 ----- 0.631 -0.171 0.267 RESID 188 (E): ----- -0.110 ----- 1.864 0.530 -0.237 RESID 189 (W): ----- 0.174 ----- ----- 2.140 -0.831 RESID 190 (S): ----- -0.105 ----- 0.824 -0.737 0.243 RESID 191 (T): ----- -0.168 ----- 0.565 0.018 -0.699 RESID 192 (S): ----- -0.180 ----- 1.082 -0.898 0.385 RESID 193 (I): ----- -0.176 ----- 1.740 -0.298 -0.281 RESID 194 (E): ----- 0.018 ----- 1.139 0.363 0.731 RESID 195 (N): ----- -0.129 ----- 0.440 -0.601 1.073 RESID 196 (V): ----- -0.467 ----- 2.930 0.020 -0.286 RESID 197 (L): ----- -0.752 ----- 1.984 0.534 1.085 RESID 198 (K): ----- -0.419 ----- 0.524 0.735 0.360 RESID 199 (R): ----- -0.799 ----- 1.096 -1.804 -0.552 RESID 200 (Y): ----- 0.107 ----- -1.215 1.230 -0.563 RESID 201 (R): ----- 0.114 ----- -0.718 0.279 0.447 RESID 202 (N): ----- 0.422 ----- -1.261 1.164 0.179 RESID 203 (I): ----- -0.556 ----- 2.313 0.584 0.263 RESID 204 (N): ----- 0.545 ----- -0.418 0.158 0.411 RESID 205 (A): ----- 0.181 ----- -0.036 0.247 -0.083 RESID 206 (V): ----- 0.308 ----- -0.233 -0.473 0.435 RESID 207 (V): ----- 0.050 ----- ----- 1.895 0.034 RESID 208 (P): ----- 0.076 ----- -0.511 0.060 ----- RESID 209 (G): ----- ----- ----- 1.927 ----- -1.036 RESID 210 (H): ----- -0.919 ----- 0.101 -2.222 0.293 RESID 211 (G): ----- ----- ----- -1.300 ----- 0.736 RESID 212 (E): ----- -0.257 ----- 2.549 -1.190 0.301 RESID 213 (V): ----- -0.268 ----- 0.326 0.591 -0.036 RESID 214 (G): ----- ----- ----- 0.685 ----- -0.855 RESID 215 (D): ----- 0.081 ----- -1.068 -2.498 0.530 RESID 216 (K): ----- -0.176 ----- 1.365 0.766 -0.131 RESID 217 (G): ----- ----- ----- 0.879 ----- 0.807 RESID 218 (L): ----- 0.037 ----- 2.919 -0.114 0.744 RESID 219 (L): ----- -0.121 ----- 2.625 -0.348 0.127 RESID 220 (L): ----- 0.070 ----- 0.611 -0.571 -0.581 RESID 221 (H): ----- 0.171 ----- -0.368 0.784 0.986 RESID 222 (T): ----- 0.695 ----- 2.289 0.305 -0.019 RESID 223 (L): ----- -0.178 ----- 1.109 -0.227 -0.170 RESID 224 (D): ----- -0.281 ----- 2.445 -1.043 -0.187 RESID 225 (L): ----- -0.476 ----- 2.172 -0.627 -0.341 RESID 226 (L): ----- -0.614 ----- 1.592 1.150 -0.615 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 242 Average Difference: -0.062 +/- 0.459 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: 1.402 ppm Count: 201 Average Difference: -0.522 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.520 ppm Count: 201 Average Difference: -0.457 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 209 Average Difference: -0.180 +/- 0.655 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.181 0.197 RESID 3 (K): CA 56.704 56.704 56.502 0.202 RESID 3 (K): CB 33.587 33.587 32.490 1.097 RESID 4 (V): HA 4.166 4.166 4.196 -0.030 RESID 4 (V): CA 62.414 62.414 61.024 1.390 RESID 4 (V): CB 33.042 33.042 32.801 0.241 RESID 4 (V): H 8.207 8.207 8.284 -0.077 RESID 5 (E): HA 4.383 4.383 4.489 -0.106 RESID 5 (E): CA 56.474 56.474 55.799 0.675 RESID 5 (E): CB 30.900 30.900 28.650 2.250 RESID 5 (E): H 8.496 8.496 8.460 0.036 RESID 6 (K): HA 4.445 4.445 4.576 -0.131 RESID 6 (K): CA 56.320 56.320 55.267 1.053 RESID 6 (K): CB 33.430 33.430 33.799 -0.369 RESID 6 (K): H 8.362 8.362 7.872 0.490 RESID 7 (T): HA 4.306 4.306 4.306 0.000 RESID 7 (T): CA 63.537 63.537 63.069 0.468 RESID 7 (T): CB 69.805 69.805 68.936 0.869 RESID 7 (T): H 8.335 8.335 8.434 -0.099 RESID 8 (V): HA 5.140 5.140 4.275 0.865 RESID 8 (V): CA 61.566 61.566 61.173 0.393 RESID 8 (V): CB 35.132 35.132 32.811 2.321 RESID 8 (V): H 8.098 8.098 7.521 0.577 RESID 9 (I): HA 4.495 4.495 4.309 0.186 RESID 9 (I): CA 60.651 60.651 60.943 -0.292 RESID 9 (I): CB 40.509 40.509 39.471 1.038 RESID 9 (I): H 9.300 9.300 8.484 0.816 RESID 10 (K): HA 5.588 5.588 5.080 0.508 RESID 10 (K): CA 54.756 54.756 54.885 -0.129 RESID 10 (K): CB 37.276 37.276 33.973 3.303 RESID 10 (K): H 8.561 8.561 8.478 0.083 RESID 11 (N): HA 4.809 4.809 4.591 0.218 RESID 11 (N): CA 51.953 51.953 52.412 -0.459 RESID 11 (N): CB 37.993 37.993 39.101 -1.108 RESID 11 (N): H 8.456 8.456 8.098 0.358 RESID 12 (E): HA 4.081 4.081 3.953 0.128 RESID 12 (E): CA 60.495 60.495 59.039 1.456 RESID 12 (E): CB 29.771 29.771 29.161 0.610 RESID 12 (E): H 8.941 8.941 8.985 -0.044 RESID 13 (T): HA 4.334 4.334 4.099 0.235 RESID 13 (T): CA 61.759 61.759 63.130 -1.371 RESID 13 (T): CB 69.748 69.748 69.240 0.507 RESID 13 (T): H 7.430 7.430 7.766 -0.336 RESID 14 (G): CA 46.433 46.433 45.579 0.854 RESID 14 (G): H 7.677 7.677 8.210 -0.533 RESID 15 (T): HA 4.211 4.211 4.228 -0.017 RESID 15 (T): CA 63.409 63.409 66.103 -2.694 RESID 15 (T): CB 70.287 70.287 70.024 0.263 RESID 15 (T): H 8.167 8.167 7.871 0.296 RESID 16 (I): HA 5.053 5.053 4.437 0.616 RESID 16 (I): CA 61.456 61.456 60.658 0.798 RESID 16 (I): CB 41.838 41.838 38.112 3.726 RESID 16 (I): H 7.895 7.895 8.247 -0.352 RESID 17 (S): HA 5.598 5.598 5.574 0.024 RESID 17 (S): CA 56.590 56.590 56.491 0.099 RESID 17 (S): CB 66.972 66.972 65.365 1.607 RESID 17 (S): H 9.156 9.156 8.052 1.104 RESID 18 (I): HA 5.890 5.890 5.010 0.880 RESID 18 (I): CA 59.634 59.634 59.277 0.357 RESID 18 (I): CB 41.010 41.010 40.632 0.378 RESID 18 (I): H 9.435 9.435 8.721 0.714 RESID 19 (S): HA 5.660 5.660 4.557 1.103 RESID 19 (S): CA 56.536 56.536 58.114 -1.577 RESID 19 (S): CB 65.969 65.969 64.626 1.343 RESID 19 (S): H 9.409 9.409 8.564 0.845 RESID 20 (Q): HA 2.935 2.935 3.008 -0.073 RESID 20 (Q): CA 58.551 58.551 55.535 3.016 RESID 20 (Q): CB 29.128 29.128 27.156 1.972 RESID 20 (Q): H 8.327 8.327 8.279 0.048 RESID 21 (L): HA 4.499 4.499 3.912 0.587 RESID 21 (L): CA 56.534 56.534 56.657 -0.124 RESID 21 (L): CB 42.997 42.997 42.126 0.871 RESID 21 (L): H 8.612 8.612 8.391 0.221 RESID 22 (N): HA 4.477 4.477 4.646 -0.169 RESID 22 (N): CA 52.628 52.628 52.692 -0.064 RESID 22 (N): CB 39.604 39.604 39.706 -0.102 RESID 22 (N): H 8.268 8.268 7.406 0.862 RESID 23 (K): HA 3.970 3.970 4.405 -0.435 RESID 23 (K): CA 60.344 60.344 56.491 3.853 RESID 23 (K): CB 32.608 32.608 33.813 -1.205 RESID 24 (N): HA 5.211 5.211 4.989 0.222 RESID 24 (N): CA 54.380 54.380 53.232 1.148 RESID 24 (N): CB 40.912 40.912 41.174 -0.262 RESID 24 (N): H 8.328 8.328 7.919 0.409 RESID 25 (V): HA 4.871 4.871 5.225 -0.354 RESID 25 (V): CA 62.870 62.870 61.230 1.640 RESID 25 (V): CB 34.073 34.073 34.854 -0.781 RESID 25 (V): H 7.644 7.644 7.577 0.067 RESID 26 (W): HA 5.368 5.368 5.503 -0.135 RESID 26 (W): CA 55.723 55.723 55.454 0.269 RESID 26 (W): CB 31.218 31.218 32.697 -1.479 RESID 26 (W): H 9.500 9.500 9.325 0.175 RESID 27 (V): HA 4.840 4.840 4.604 0.236 RESID 27 (V): CA 61.989 61.989 61.185 0.804 RESID 27 (V): CB 34.414 34.414 33.127 1.287 RESID 27 (V): H 9.973 9.973 8.607 1.366 RESID 28 (H): HA 5.788 5.788 4.688 1.100 RESID 28 (H): CA 53.915 53.915 54.968 -1.053 RESID 28 (H): CB 33.116 33.116 29.979 3.137 RESID 28 (H): H 8.488 8.488 8.530 -0.042 RESID 29 (T): HA 6.038 6.038 4.806 1.232 RESID 29 (T): CA 61.685 61.685 61.245 0.440 RESID 29 (T): CB 73.018 73.018 69.347 3.670 RESID 29 (T): H 9.423 9.423 8.633 0.790 RESID 30 (E): HA 6.036 6.036 4.525 1.511 RESID 30 (E): CA 54.886 54.886 56.950 -2.064 RESID 30 (E): CB 34.190 34.190 30.241 3.949 RESID 30 (E): H 9.119 9.119 8.395 0.724 RESID 31 (L): HA 4.692 4.692 4.539 0.153 RESID 31 (L): CB 43.142 43.142 42.409 0.733 RESID 31 (L): H 8.889 8.889 8.007 0.882 RESID 32 (G): CA 43.240 43.240 43.922 -0.682 RESID 32 (G): H 8.195 8.195 8.231 -0.036 RESID 33 (S): HA 4.806 4.806 4.818 -0.012 RESID 33 (S): CA 57.066 57.066 57.833 -0.767 RESID 33 (S): CB 64.237 64.237 64.587 -0.350 RESID 33 (S): H 7.508 7.508 7.681 -0.173 RESID 34 (F): HA 4.717 4.717 4.805 -0.088 RESID 34 (F): CB 41.266 41.266 41.178 0.088 RESID 34 (F): H 8.610 8.610 8.976 -0.366 RESID 35 (N): HA 4.315 4.315 4.226 0.089 RESID 35 (N): CA 54.093 54.093 53.744 0.349 RESID 35 (N): CB 37.913 37.913 37.052 0.861 RESID 36 (G): CA 45.698 45.698 44.998 0.700 RESID 36 (G): H 8.419 8.419 8.459 -0.040 RESID 37 (E): HA 4.569 4.569 4.470 0.099 RESID 37 (E): CA 54.899 54.899 54.755 0.144 RESID 37 (E): CB 32.441 32.441 33.078 -0.637 RESID 37 (E): H 7.712 7.712 7.569 0.143 RESID 38 (A): HA 4.840 4.840 4.186 0.654 RESID 38 (A): CA 51.615 51.615 52.573 -0.958 RESID 38 (A): CB 19.302 19.302 19.532 -0.230 RESID 38 (A): H 8.450 8.450 8.585 -0.135 RESID 39 (V): HA 4.773 4.773 4.438 0.335 RESID 39 (V): CA 59.242 59.242 58.679 0.563 RESID 39 (V): CB 35.111 35.111 32.174 2.937 RESID 39 (V): H 8.557 8.557 7.822 0.735 RESID 40 (P): HA 5.589 5.589 4.894 0.695 RESID 40 (P): CA 62.680 62.680 62.714 -0.034 RESID 40 (P): CB 32.615 32.615 31.229 1.386 RESID 41 (S): HA 4.712 4.712 4.978 -0.266 RESID 41 (S): CB 64.367 64.367 64.176 0.191 RESID 41 (S): H 8.732 8.732 8.776 -0.044 RESID 42 (N): HA 6.349 6.349 4.505 1.844 RESID 42 (N): CA 51.326 51.326 53.891 -2.565 RESID 42 (N): CB 42.706 42.706 38.977 3.729 RESID 42 (N): H 8.725 8.725 8.630 0.095 RESID 43 (G): CA 44.288 44.288 44.810 -0.522 RESID 43 (G): H 8.642 8.642 8.083 0.559 RESID 44 (L): HA 5.740 5.740 5.097 0.643 RESID 44 (L): CA 53.296 53.296 55.277 -1.981 RESID 44 (L): CB 49.798 49.798 46.276 3.522 RESID 44 (L): H 9.024 9.024 8.053 0.971 RESID 45 (V): HA 4.545 4.545 4.778 -0.233 RESID 45 (V): CA 62.444 62.444 60.744 1.700 RESID 45 (V): CB 34.499 34.499 31.823 2.676 RESID 45 (V): H 10.013 10.013 8.616 1.397 RESID 46 (L): HA 5.130 5.130 4.612 0.518 RESID 46 (L): CA 53.133 53.133 54.127 -0.994 RESID 46 (L): CB 42.455 42.455 41.969 0.486 RESID 46 (L): H 9.523 9.523 8.925 0.598 RESID 47 (N): HA 4.682 4.682 4.874 -0.192 RESID 47 (N): CB 38.256 38.256 38.440 -0.184 RESID 47 (N): H 8.831 8.831 8.399 0.432 RESID 48 (T): HA 5.189 5.189 4.625 0.564 RESID 48 (T): CA 60.329 60.329 61.039 -0.710 RESID 48 (T): CB 72.150 72.150 71.032 1.118 RESID 48 (T): H 7.352 7.352 7.743 -0.391 RESID 49 (S): HA 4.292 4.292 4.598 -0.306 RESID 49 (S): CA 60.533 60.533 59.902 0.631 RESID 49 (S): CB 63.182 63.182 63.843 -0.661 RESID 50 (K): HA 4.700 4.700 4.328 0.372 RESID 50 (K): CB 33.619 33.619 33.166 0.453 RESID 50 (K): H 8.127 8.127 8.100 0.027 RESID 51 (G): CA 44.806 44.806 44.951 -0.145 RESID 51 (G): H 7.289 7.289 7.688 -0.399 RESID 52 (L): HA 5.190 5.190 4.461 0.729 RESID 52 (L): CA 53.896 53.896 55.790 -1.894 RESID 52 (L): CB 44.343 44.343 43.342 1.001 RESID 52 (L): H 8.998 8.998 8.220 0.778 RESID 53 (V): HA 4.860 4.860 4.971 -0.111 RESID 53 (V): CA 60.094 60.094 60.878 -0.784 RESID 53 (V): CB 34.861 34.861 35.407 -0.546 RESID 53 (V): H 8.591 8.591 7.719 0.872 RESID 54 (L): HA 5.647 5.647 5.107 0.540 RESID 54 (L): CA 52.868 52.868 53.619 -0.751 RESID 54 (L): CB 44.037 44.037 45.095 -1.058 RESID 54 (L): H 8.559 8.559 7.799 0.760 RESID 55 (V): HA 4.390 4.390 4.017 0.373 RESID 55 (V): CA 64.281 64.281 63.360 0.921 RESID 55 (V): CB 31.585 31.585 30.386 1.199 RESID 55 (V): H 9.341 9.341 8.558 0.783 RESID 56 (D): HA 4.675 4.675 4.165 0.510 RESID 56 (D): CB 41.731 41.731 40.717 1.014 RESID 56 (D): H 9.284 9.284 8.671 0.613 RESID 57 (S): HA 4.371 4.371 4.328 0.043 RESID 57 (S): CA 55.374 55.374 59.114 -3.740 RESID 57 (S): CB 66.187 66.187 64.910 1.277 RESID 57 (S): H 8.251 8.251 8.460 -0.209 RESID 58 (S): HA 4.428 4.428 4.589 -0.161 RESID 58 (S): CA 57.504 57.504 56.916 0.589 RESID 58 (S): CB 64.244 64.244 64.602 -0.358 RESID 58 (S): H 7.545 7.545 8.116 -0.571 RESID 59 (W): HA 4.227 4.227 4.702 -0.475 RESID 59 (W): CA 58.791 58.791 59.753 -0.962 RESID 59 (W): CB 31.680 31.680 30.013 1.667 RESID 59 (W): H 7.561 7.561 8.787 -1.226 RESID 60 (D): HA 4.608 4.608 5.019 -0.411 RESID 60 (D): CA 52.786 52.786 53.043 -0.257 RESID 60 (D): CB 42.867 42.867 44.339 -1.472 RESID 60 (D): H 7.319 7.319 7.994 -0.675 RESID 61 (D): HA 4.582 4.582 4.325 0.257 RESID 61 (D): CA 59.300 59.300 58.078 1.222 RESID 61 (D): CB 42.475 42.475 40.797 1.678 RESID 61 (D): H 8.803 8.803 9.035 -0.232 RESID 62 (K): HA 4.081 4.081 4.114 -0.033 RESID 62 (K): CA 60.465 60.465 59.207 1.258 RESID 62 (K): CB 32.361 32.361 32.174 0.187 RESID 62 (K): H 8.179 8.179 8.450 -0.271 RESID 63 (L): HA 4.210 4.210 4.105 0.105 RESID 63 (L): CA 58.014 58.014 57.350 0.664 RESID 63 (L): CB 44.077 44.077 41.875 2.202 RESID 63 (L): H 9.535 9.535 7.717 1.818 RESID 64 (T): HA 4.248 4.248 3.786 0.462 RESID 64 (T): CA 67.957 67.957 66.556 1.401 RESID 64 (T): CB 68.699 68.699 68.419 0.280 RESID 64 (T): H 7.692 7.692 8.305 -0.613 RESID 65 (K): HA 3.676 3.676 3.815 -0.139 RESID 65 (K): CA 61.286 61.286 60.536 0.750 RESID 65 (K): CB 32.666 32.666 32.320 0.346 RESID 65 (K): H 8.615 8.615 8.084 0.531 RESID 66 (E): HA 4.041 4.041 4.136 -0.095 RESID 66 (E): CB 29.628 29.628 29.026 0.602 RESID 66 (E): H 7.586 7.586 8.064 -0.478 RESID 67 (L): HA 4.026 4.026 4.318 -0.292 RESID 67 (L): CA 58.784 58.784 56.636 2.148 RESID 67 (L): CB 41.948 41.948 42.967 -1.019 RESID 67 (L): H 8.454 8.454 7.515 0.939 RESID 68 (I): HA 3.426 3.426 4.267 -0.841 RESID 68 (I): CA 65.687 65.687 63.436 2.251 RESID 68 (I): CB 37.808 37.808 38.559 -0.751 RESID 68 (I): H 8.314 8.314 7.936 0.378 RESID 69 (E): HA 4.041 4.041 4.279 -0.238 RESID 69 (E): CA 60.105 60.105 57.589 2.516 RESID 69 (E): CB 29.366 29.366 29.064 0.302 RESID 69 (E): H 8.324 8.324 8.345 -0.021 RESID 70 (M): HA 4.040 4.040 4.797 -0.757 RESID 70 (M): CA 60.006 60.006 56.952 3.054 RESID 70 (M): CB 34.116 34.116 35.499 -1.383 RESID 70 (M): H 8.369 8.369 7.636 0.733 RESID 71 (V): HA 3.993 3.993 4.225 -0.232 RESID 71 (V): CA 65.626 65.626 65.752 -0.126 RESID 71 (V): CB 31.191 31.191 31.434 -0.243 RESID 71 (V): H 8.440 8.440 7.494 0.946 RESID 72 (E): HA 4.503 4.503 4.442 0.061 RESID 72 (E): CA 60.433 60.433 58.490 1.943 RESID 72 (E): CB 29.017 29.017 29.005 0.012 RESID 72 (E): H 8.811 8.811 7.985 0.826 RESID 74 (K): HA 3.922 3.922 4.094 -0.172 RESID 74 (K): CA 58.588 58.588 58.456 0.132 RESID 74 (K): CB 31.709 31.709 32.447 -0.738 RESID 74 (K): H 7.687 7.687 7.806 -0.119 RESID 75 (F): HA 4.440 4.440 4.350 0.090 RESID 75 (F): CA 58.772 58.772 58.971 -0.200 RESID 75 (F): CB 39.379 39.379 39.508 -0.129 RESID 75 (F): H 8.127 8.127 7.929 0.198 RESID 76 (Q): HA 3.957 3.957 3.894 0.063 RESID 76 (Q): CA 56.795 56.795 57.168 -0.373 RESID 76 (Q): CB 26.072 26.072 26.333 -0.261 RESID 76 (Q): H 7.769 7.769 8.366 -0.597 RESID 77 (K): HA 4.574 4.574 4.661 -0.087 RESID 77 (K): CA 54.931 54.931 54.244 0.687 RESID 77 (K): CB 37.867 37.867 34.798 3.069 RESID 77 (K): H 7.503 7.503 7.579 -0.076 RESID 78 (R): HA 4.524 4.524 4.603 -0.079 RESID 78 (R): CA 54.593 54.593 55.714 -1.121 RESID 78 (R): CB 31.957 31.957 30.884 1.073 RESID 78 (R): H 8.090 8.090 8.507 -0.416 RESID 79 (V): HA 4.552 4.552 3.997 0.555 RESID 79 (V): CA 62.491 62.491 63.151 -0.660 RESID 79 (V): CB 31.697 31.697 31.487 0.210 RESID 79 (V): H 10.154 10.154 8.662 1.492 RESID 80 (T): HA 4.604 4.604 4.609 -0.005 RESID 80 (T): CA 62.781 62.781 61.118 1.663 RESID 80 (T): CB 69.455 69.455 69.931 -0.476 RESID 80 (T): H 9.008 9.008 8.157 0.851 RESID 81 (D): HA 5.777 5.777 5.399 0.378 RESID 81 (D): CA 53.369 53.369 54.050 -0.680 RESID 81 (D): CB 47.963 47.963 45.436 2.527 RESID 81 (D): H 7.196 7.196 7.536 -0.340 RESID 82 (V): HA 5.518 5.518 4.325 1.193 RESID 82 (V): CA 59.651 59.651 61.439 -1.788 RESID 82 (V): CB 36.546 36.546 36.316 0.230 RESID 82 (V): H 9.421 9.421 8.981 0.440 RESID 83 (I): HA 4.460 4.460 4.427 0.033 RESID 83 (I): CA 61.120 61.120 61.423 -0.303 RESID 83 (I): CB 40.865 40.865 38.976 1.889 RESID 83 (I): H 8.866 8.866 8.142 0.725 RESID 84 (I): HA 5.032 5.032 4.412 0.620 RESID 84 (I): CA 58.584 58.584 59.315 -0.731 RESID 84 (I): CB 37.842 37.842 38.630 -0.788 RESID 84 (I): H 8.715 8.715 8.657 0.058 RESID 85 (T): HA 4.403 4.403 4.317 0.086 RESID 85 (T): CA 64.356 64.356 62.213 2.143 RESID 85 (T): CB 69.979 69.979 69.892 0.087 RESID 85 (T): H 11.063 11.063 8.403 2.660 RESID 86 (H): HA 4.702 4.702 4.703 -0.001 RESID 86 (H): CB 28.009 28.009 31.782 -3.773 RESID 87 (A): HA 4.349 4.349 4.419 -0.070 RESID 87 (A): CA 51.960 51.960 51.587 0.373 RESID 87 (A): CB 17.679 17.679 18.015 -0.336 RESID 87 (A): H 8.799 8.799 8.637 0.162 RESID 88 (H): HA 5.411 5.411 4.616 0.795 RESID 88 (H): CA 52.906 52.906 55.311 -2.405 RESID 88 (H): CB 36.401 36.401 34.185 2.216 RESID 88 (H): H 6.125 6.125 7.855 -1.730 RESID 89 (A): HA 3.785 3.785 4.069 -0.284 RESID 89 (A): CA 56.391 56.391 54.948 1.443 RESID 89 (A): CB 20.186 20.186 19.535 0.651 RESID 90 (D): HA 2.755 2.755 3.704 -0.949 RESID 90 (D): CA 56.120 56.120 53.689 2.431 RESID 90 (D): CB 34.965 34.965 39.442 -4.477 RESID 90 (D): H 8.595 8.595 8.421 0.174 RESID 91 (R): HA 3.955 3.955 4.640 -0.685 RESID 91 (R): CA 54.973 54.973 56.595 -1.622 RESID 91 (R): CB 33.670 33.670 33.152 0.518 RESID 91 (R): H 6.699 6.699 7.765 -1.066 RESID 92 (I): HA 3.946 3.946 4.505 -0.559 RESID 92 (I): CA 61.175 61.175 60.268 0.907 RESID 92 (I): CB 42.947 42.947 36.851 6.096 RESID 92 (I): H 7.609 7.609 7.731 -0.122 RESID 93 (G): CA 47.620 47.620 47.635 -0.014 RESID 93 (G): H 8.290 8.290 7.698 0.592 RESID 94 (G): CA 44.662 44.662 43.745 0.917 RESID 94 (G): H 7.264 7.264 7.997 -0.733 RESID 95 (I): HA 3.922 3.922 3.706 0.216 RESID 95 (I): CA 64.048 64.048 63.825 0.222 RESID 95 (I): CB 38.544 38.544 38.391 0.153 RESID 95 (I): H 8.144 8.144 8.167 -0.023 RESID 96 (K): HA 3.937 3.937 4.051 -0.114 RESID 96 (K): CA 61.586 61.586 59.204 2.382 RESID 96 (K): CB 31.783 31.783 31.964 -0.181 RESID 96 (K): H 9.235 9.235 8.571 0.664 RESID 97 (T): HA 3.836 3.836 4.351 -0.515 RESID 97 (T): CA 67.649 67.649 63.765 3.884 RESID 97 (T): CB 68.340 68.340 69.211 -0.871 RESID 97 (T): H 7.922 7.922 7.999 -0.077 RESID 98 (L): HA 3.797 3.797 4.317 -0.520 RESID 98 (L): CA 58.337 58.337 57.053 1.284 RESID 98 (L): CB 39.572 39.572 41.494 -1.922 RESID 98 (L): H 7.707 7.707 7.966 -0.259 RESID 99 (K): HA 4.090 4.090 4.382 -0.292 RESID 99 (K): H 8.288 8.288 8.187 0.101 RESID 100 (E): HA 4.091 4.091 4.364 -0.273 RESID 100 (E): CA 59.684 59.684 57.393 2.291 RESID 100 (E): CB 29.818 29.818 29.666 0.152 RESID 100 (E): H 8.482 8.482 8.120 0.362 RESID 101 (R): HA 4.413 4.413 4.380 0.033 RESID 101 (R): CA 55.872 55.872 57.136 -1.264 RESID 101 (R): CB 31.812 31.812 31.320 0.492 RESID 101 (R): H 7.492 7.492 7.659 -0.167 RESID 102 (G): CA 46.580 46.580 44.779 1.801 RESID 102 (G): H 7.870 7.870 7.711 0.159 RESID 103 (I): HA 3.591 3.591 4.298 -0.707 RESID 103 (I): CA 61.687 61.687 59.930 1.757 RESID 103 (I): CB 38.605 38.605 38.946 -0.341 RESID 103 (I): H 8.077 8.077 8.366 -0.289 RESID 104 (K): HA 3.982 3.982 4.292 -0.310 RESID 104 (K): CA 57.339 57.339 55.342 1.997 RESID 104 (K): CB 33.325 33.325 33.181 0.144 RESID 104 (K): H 7.430 7.430 8.299 -0.869 RESID 105 (A): HA 4.940 4.940 4.985 -0.045 RESID 105 (A): CA 49.531 49.531 50.375 -0.844 RESID 105 (A): CB 18.313 18.313 19.435 -1.122 RESID 105 (A): H 8.607 8.607 8.740 -0.133 RESID 106 (H): HA 5.099 5.099 4.561 0.538 RESID 106 (H): CA 56.337 56.337 56.528 -0.190 RESID 106 (H): CB 29.845 29.845 31.055 -1.210 RESID 106 (H): H 9.275 9.275 8.818 0.457 RESID 107 (S): HA 4.984 4.984 4.598 0.386 RESID 107 (S): CA 58.758 58.758 57.796 0.962 RESID 107 (S): CB 67.454 67.454 65.565 1.889 RESID 107 (S): H 8.499 8.499 8.395 0.104 RESID 108 (T): HA 4.884 4.884 4.778 0.106 RESID 108 (T): CA 62.078 62.078 60.394 1.684 RESID 108 (T): CB 70.692 70.692 69.468 1.224 RESID 108 (T): H 10.133 10.133 8.095 2.038 RESID 109 (A): HA 4.142 4.142 4.099 0.043 RESID 109 (A): CA 56.112 56.112 54.874 1.238 RESID 109 (A): CB 18.161 18.161 18.490 -0.329 RESID 109 (A): H 9.023 9.023 8.497 0.526 RESID 110 (L): HA 4.214 4.214 4.173 0.041 RESID 110 (L): CA 58.030 58.030 57.161 0.869 RESID 110 (L): CB 41.126 41.126 41.646 -0.520 RESID 110 (L): H 8.186 8.186 7.848 0.338 RESID 111 (T): HA 4.072 4.072 3.948 0.124 RESID 111 (T): CA 66.640 66.640 66.390 0.250 RESID 111 (T): CB 67.838 67.838 68.476 -0.638 RESID 111 (T): H 8.100 8.100 7.737 0.363 RESID 112 (A): HA 3.830 3.830 4.470 -0.640 RESID 112 (A): CA 56.145 56.145 52.050 4.095 RESID 112 (A): CB 17.510 17.510 18.818 -1.308 RESID 112 (A): H 7.431 7.431 7.312 0.119 RESID 113 (E): HA 4.080 4.080 4.567 -0.487 RESID 113 (E): CA 59.571 59.571 57.914 1.657 RESID 113 (E): CB 29.823 29.823 31.739 -1.916 RESID 113 (E): H 7.959 7.959 8.247 -0.288 RESID 114 (L): HA 4.059 4.059 4.614 -0.555 RESID 114 (L): CA 58.025 58.025 55.794 2.231 RESID 114 (L): CB 41.384 41.384 40.407 0.977 RESID 114 (L): H 8.502 8.502 7.719 0.783 RESID 115 (A): HA 4.081 4.081 4.152 -0.071 RESID 115 (A): CA 56.410 56.410 55.141 1.269 RESID 115 (A): CB 18.856 18.856 18.380 0.476 RESID 115 (A): H 8.825 8.825 7.926 0.899 RESID 116 (K): HA 4.341 4.341 4.334 0.007 RESID 116 (K): CA 59.528 59.528 58.610 0.918 RESID 116 (K): CB 32.562 32.562 31.833 0.729 RESID 116 (K): H 7.623 7.623 8.304 -0.681 RESID 117 (K): HA 4.093 4.093 4.066 0.027 RESID 117 (K): CA 59.476 59.476 58.829 0.647 RESID 117 (K): CB 32.736 32.736 31.853 0.883 RESID 117 (K): H 8.064 8.064 8.144 -0.080 RESID 118 (N): HA 4.885 4.885 4.727 0.158 RESID 118 (N): CA 53.574 53.574 53.401 0.173 RESID 118 (N): CB 39.801 39.801 39.633 0.168 RESID 118 (N): H 7.952 7.952 7.795 0.157 RESID 119 (G): CA 46.203 46.203 44.763 1.440 RESID 119 (G): H 7.761 7.761 7.475 0.286 RESID 120 (Y): HA 4.813 4.813 4.703 0.110 RESID 120 (Y): CA 57.818 57.818 57.309 0.509 RESID 120 (Y): CB 40.701 40.701 39.297 1.404 RESID 120 (Y): H 8.246 8.246 7.920 0.326 RESID 121 (E): HA 4.141 4.141 4.238 -0.097 RESID 121 (E): CA 57.223 57.223 55.682 1.541 RESID 121 (E): CB 30.552 30.552 30.537 0.015 RESID 121 (E): H 7.984 7.984 8.882 -0.898 RESID 122 (E): HA 4.383 4.383 4.630 -0.247 RESID 122 (E): CA 55.488 55.488 53.759 1.729 RESID 122 (E): CB 31.831 31.831 29.625 2.206 RESID 122 (E): H 8.252 8.252 8.632 -0.380 RESID 123 (P): HA 4.736 4.736 4.356 0.380 RESID 123 (P): CB 31.276 31.276 33.136 -1.860 RESID 124 (L): HA 3.992 3.992 3.924 0.068 RESID 124 (L): CA 58.045 58.045 56.562 1.483 RESID 124 (L): CB 44.224 44.224 42.016 2.208 RESID 124 (L): H 8.782 8.782 8.430 0.352 RESID 125 (G): CA 47.343 47.343 46.035 1.308 RESID 125 (G): H 7.380 7.380 8.186 -0.806 RESID 126 (D): HA 4.453 4.453 4.715 -0.262 RESID 126 (D): CA 54.623 54.623 53.533 1.090 RESID 126 (D): CB 40.482 40.482 40.685 -0.203 RESID 126 (D): H 9.730 9.730 8.018 1.712 RESID 127 (L): HA 4.394 4.394 4.704 -0.310 RESID 127 (L): CA 54.980 54.980 53.483 1.497 RESID 127 (L): CB 41.331 41.331 44.936 -3.605 RESID 127 (L): H 8.495 8.495 7.495 1.000 RESID 128 (Q): HA 4.523 4.523 4.637 -0.114 RESID 128 (Q): CA 54.631 54.631 55.251 -0.620 RESID 128 (Q): CB 29.933 29.933 29.563 0.370 RESID 128 (Q): H 7.918 7.918 8.558 -0.640 RESID 129 (T): HA 4.411 4.411 4.172 0.239 RESID 129 (T): CA 68.993 68.993 66.813 2.180 RESID 129 (T): CB 67.810 67.810 68.703 -0.893 RESID 129 (T): H 8.406 8.406 8.178 0.228 RESID 130 (V): HA 5.127 5.127 4.916 0.211 RESID 130 (V): CA 62.323 62.323 60.573 1.750 RESID 130 (V): CB 34.776 34.776 32.254 2.522 RESID 130 (V): H 7.544 7.544 7.876 -0.332 RESID 131 (T): HA 4.699 4.699 4.654 0.045 RESID 131 (T): CB 71.610 71.610 71.292 0.318 RESID 131 (T): H 8.658 8.658 7.876 0.782 RESID 132 (N): HA 5.386 5.386 4.883 0.503 RESID 132 (N): CA 53.824 53.824 52.773 1.051 RESID 132 (N): CB 41.101 41.101 40.501 0.600 RESID 132 (N): H 8.973 8.973 8.495 0.478 RESID 133 (L): HA 4.505 4.505 4.550 -0.045 RESID 133 (L): CA 53.926 53.926 53.408 0.518 RESID 133 (L): CB 45.807 45.807 44.658 1.149 RESID 133 (L): H 9.203 9.203 8.806 0.397 RESID 134 (K): HA 4.791 4.791 4.420 0.371 RESID 134 (K): CA 55.768 55.768 55.548 0.220 RESID 134 (K): CB 35.159 35.159 33.815 1.344 RESID 134 (K): H 8.014 8.014 8.053 -0.039 RESID 135 (F): HA 4.815 4.815 4.691 0.124 RESID 135 (F): CA 55.734 55.734 56.193 -0.459 RESID 135 (F): CB 41.083 41.083 38.625 2.458 RESID 135 (F): H 8.700 8.700 8.295 0.405 RESID 136 (G): CA 47.889 47.889 45.118 2.771 RESID 136 (G): H 8.844 8.844 8.252 0.592 RESID 137 (N): HA 4.710 4.710 4.368 0.342 RESID 137 (N): CB 38.567 38.567 38.182 0.385 RESID 138 (M): HA 5.112 5.112 4.717 0.395 RESID 138 (M): CA 55.276 55.276 53.467 1.809 RESID 138 (M): CB 34.375 34.375 33.246 1.129 RESID 138 (M): H 8.281 8.281 7.759 0.522 RESID 139 (K): HA 4.757 4.757 4.654 0.103 RESID 139 (K): CB 35.153 35.153 32.675 2.478 RESID 139 (K): H 7.912 7.912 8.503 -0.591 RESID 140 (V): HA 4.673 4.673 4.460 0.213 RESID 140 (V): CB 36.675 36.675 35.087 1.588 RESID 140 (V): H 8.641 8.641 8.432 0.209 RESID 141 (E): HA 5.797 5.797 5.486 0.311 RESID 141 (E): CA 54.443 54.443 54.056 0.387 RESID 141 (E): CB 34.480 34.480 33.724 0.756 RESID 141 (E): H 9.505 9.505 9.005 0.500 RESID 142 (T): HA 5.456 5.456 4.707 0.749 RESID 142 (T): CA 60.767 60.767 60.730 0.037 RESID 142 (T): CB 69.189 69.189 70.585 -1.396 RESID 142 (T): H 9.574 9.574 8.413 1.161 RESID 143 (F): HA 6.015 6.015 4.914 1.101 RESID 143 (F): CA 54.928 54.928 57.755 -2.827 RESID 143 (F): CB 43.210 43.210 42.692 0.518 RESID 143 (F): H 8.716 8.716 7.943 0.773 RESID 144 (Y): HA 5.259 5.259 4.752 0.507 RESID 144 (Y): CA 53.578 53.578 52.789 0.789 RESID 144 (Y): CB 38.782 38.782 38.365 0.417 RESID 144 (Y): H 8.822 8.822 8.219 0.603 RESID 145 (P): HA 3.721 3.721 3.836 -0.115 RESID 145 (P): CA 62.689 62.689 62.790 -0.101 RESID 145 (P): CB 32.733 32.733 32.136 0.597 RESID 146 (G): CA 43.650 43.650 43.839 -0.189 RESID 147 (K): HA 4.046 4.046 4.492 -0.446 RESID 147 (K): CA 56.338 56.338 56.389 -0.051 RESID 147 (K): CB 34.464 34.464 32.881 1.583 RESID 147 (K): H 7.888 7.888 8.157 -0.269 RESID 148 (G): CA 47.784 47.784 46.024 1.760 RESID 148 (G): H 7.902 7.902 8.494 -0.592 RESID 149 (H): HA 3.054 3.054 3.380 -0.326 RESID 149 (H): CA 59.464 59.464 57.614 1.850 RESID 149 (H): CB 27.613 27.613 30.565 -2.952 RESID 149 (H): H 6.713 6.713 8.176 -1.463 RESID 150 (T): HA 4.663 4.663 4.538 0.125 RESID 150 (T): CB 73.401 73.401 70.312 3.089 RESID 150 (T): H 7.394 7.394 7.679 -0.285 RESID 151 (E): HA 3.529 3.529 4.539 -1.010 RESID 151 (E): CA 58.556 58.556 57.344 1.212 RESID 151 (E): CB 30.848 30.848 31.378 -0.530 RESID 151 (E): H 9.758 9.758 8.520 1.238 RESID 152 (D): HA 4.467 4.467 4.725 -0.258 RESID 152 (D): CA 53.927 53.927 53.184 0.742 RESID 152 (D): CB 42.095 42.095 42.404 -0.309 RESID 152 (D): H 9.582 9.582 7.860 1.722 RESID 153 (N): HA 4.685 4.685 4.674 0.011 RESID 153 (N): CB 39.479 39.479 38.537 0.942 RESID 153 (N): H 6.489 6.489 7.699 -1.210 RESID 154 (I): HA 5.409 5.409 4.936 0.473 RESID 154 (I): CA 60.070 60.070 58.740 1.330 RESID 154 (I): CB 42.288 42.288 42.175 0.113 RESID 154 (I): H 8.274 8.274 7.454 0.820 RESID 155 (V): HA 5.109 5.109 4.716 0.393 RESID 155 (V): CA 59.161 59.161 59.685 -0.524 RESID 155 (V): CB 33.993 33.993 32.858 1.135 RESID 155 (V): H 9.170 9.170 8.495 0.675 RESID 156 (V): HA 5.128 5.128 4.141 0.987 RESID 156 (V): CA 61.281 61.281 62.427 -1.146 RESID 156 (V): CB 35.034 35.034 31.010 4.024 RESID 156 (V): H 7.945 7.945 8.313 -0.368 RESID 157 (W): HA 5.538 5.538 5.231 0.307 RESID 157 (W): CA 54.631 54.631 55.493 -0.862 RESID 157 (W): CB 34.499 34.499 33.109 1.390 RESID 157 (W): H 10.210 10.210 9.486 0.724 RESID 158 (L): HA 5.175 5.175 4.654 0.521 RESID 158 (L): CA 50.707 50.707 51.247 -0.540 RESID 158 (L): CB 41.517 41.517 43.390 -1.873 RESID 158 (L): H 7.972 7.972 8.345 -0.373 RESID 159 (P): HA 3.677 3.677 4.097 -0.420 RESID 159 (P): CA 64.344 64.344 63.702 0.642 RESID 159 (P): CB 32.898 32.898 31.816 1.083 RESID 160 (Q): HA 3.935 3.935 3.888 0.047 RESID 160 (Q): CA 57.495 57.495 57.135 0.360 RESID 160 (Q): CB 28.617 28.617 28.837 -0.220 RESID 160 (Q): H 8.800 8.800 8.131 0.669 RESID 161 (Y): HA 4.698 4.698 4.559 0.139 RESID 161 (Y): CB 42.442 42.442 38.993 3.449 RESID 161 (Y): H 6.788 6.788 7.277 -0.489 RESID 162 (N): HA 3.369 3.369 3.755 -0.386 RESID 162 (N): CA 55.070 55.070 54.409 0.661 RESID 162 (N): CB 36.210 36.210 37.086 -0.876 RESID 162 (N): H 7.515 7.515 8.022 -0.507 RESID 163 (I): HA 4.525 4.525 4.556 -0.031 RESID 163 (I): CA 60.702 60.702 61.063 -0.361 RESID 163 (I): CB 41.734 41.734 39.384 2.350 RESID 163 (I): H 6.222 6.222 7.289 -1.067 RESID 164 (L): HA 5.318 5.318 5.444 -0.126 RESID 164 (L): CA 52.946 52.946 53.111 -0.165 RESID 164 (L): CB 46.438 46.438 46.692 -0.254 RESID 164 (L): H 8.891 8.891 8.981 -0.090 RESID 165 (V): HA 4.307 4.307 4.591 -0.284 RESID 165 (V): CA 62.304 62.304 59.619 2.685 RESID 165 (V): CB 30.070 30.070 30.024 0.046 RESID 165 (V): H 10.410 10.410 8.641 1.769 RESID 166 (G): CA 46.043 46.043 46.394 -0.351 RESID 166 (G): H 8.498 8.498 8.493 0.005 RESID 167 (G): CA 45.572 45.572 45.058 0.514 RESID 167 (G): H 7.850 7.850 8.164 -0.314 RESID 168 (C): HA 4.390 4.390 4.077 0.313 RESID 168 (C): CA 62.028 62.028 61.502 0.526 RESID 168 (C): CB 27.570 27.570 25.611 1.959 RESID 168 (C): H 8.294 8.294 8.567 -0.273 RESID 169 (L): HA 3.938 3.938 4.396 -0.458 RESID 169 (L): CA 56.617 56.617 57.658 -1.041 RESID 169 (L): CB 44.233 44.233 42.605 1.628 RESID 169 (L): H 6.691 6.691 7.914 -1.223 RESID 170 (V): HA 4.458 4.458 4.213 0.245 RESID 170 (V): CA 60.979 60.979 62.038 -1.059 RESID 170 (V): CB 34.100 34.100 30.932 3.168 RESID 170 (V): H 7.590 7.590 7.471 0.119 RESID 171 (K): H 8.497 8.497 8.137 0.360 RESID 172 (S): HA 4.545 4.545 4.648 -0.103 RESID 172 (S): CA 58.000 58.000 56.681 1.319 RESID 172 (S): CB 64.511 64.511 66.018 -1.507 RESID 172 (S): H 8.291 8.291 7.893 0.398 RESID 173 (T): HA 3.161 3.161 4.346 -1.185 RESID 173 (T): CA 65.228 65.228 65.184 0.044 RESID 173 (T): CB 68.382 68.382 68.965 -0.583 RESID 173 (T): H 8.340 8.340 8.989 -0.649 RESID 174 (S): HA 4.307 4.307 4.594 -0.287 RESID 174 (S): CA 59.126 59.126 58.288 0.837 RESID 174 (S): CB 63.675 63.675 62.728 0.947 RESID 174 (S): H 7.940 7.940 7.652 0.288 RESID 175 (A): HA 4.521 4.521 4.617 -0.096 RESID 175 (A): CA 52.975 52.975 51.486 1.488 RESID 175 (A): CB 19.955 19.955 21.007 -1.052 RESID 175 (A): H 7.733 7.733 7.461 0.272 RESID 176 (K): HA 4.581 4.581 4.470 0.111 RESID 176 (K): CA 55.233 55.233 56.084 -0.851 RESID 176 (K): CB 33.382 33.382 33.353 0.029 RESID 176 (K): H 8.903 8.903 8.607 0.296 RESID 177 (D): HA 4.684 4.684 4.640 0.044 RESID 177 (D): CB 43.202 43.202 41.833 1.369 RESID 177 (D): H 7.858 7.858 7.466 0.392 RESID 178 (L): HA 3.985 3.985 4.054 -0.069 RESID 178 (L): CA 56.328 56.328 55.901 0.427 RESID 178 (L): CB 42.563 42.563 41.864 0.699 RESID 178 (L): H 8.430 8.430 8.582 -0.152 RESID 179 (G): CA 45.711 45.711 44.850 0.861 RESID 179 (G): H 8.880 8.880 7.821 1.059 RESID 180 (N): HA 4.772 4.772 4.745 0.027 RESID 180 (N): CA 54.360 54.360 53.278 1.082 RESID 180 (N): CB 38.302 38.302 38.388 -0.086 RESID 181 (V): HA 4.706 4.706 4.479 0.227 RESID 181 (V): CB 31.764 31.764 31.726 0.038 RESID 181 (V): H 8.776 8.776 8.173 0.603 RESID 182 (A): HA 4.138 4.138 4.088 0.050 RESID 182 (A): CA 56.081 56.081 54.575 1.506 RESID 182 (A): CB 18.661 18.661 18.511 0.150 RESID 182 (A): H 8.170 8.170 8.135 0.035 RESID 183 (D): HA 4.941 4.941 4.608 0.333 RESID 183 (D): CA 53.039 53.039 52.979 0.060 RESID 183 (D): CB 42.226 42.226 41.319 0.907 RESID 183 (D): H 7.837 7.837 8.334 -0.497 RESID 184 (A): HA 4.356 4.356 4.344 0.012 RESID 184 (A): CA 51.689 51.689 50.387 1.302 RESID 184 (A): CB 22.565 22.565 21.474 1.091 RESID 184 (A): H 6.954 6.954 7.284 -0.330 RESID 185 (Y): HA 4.599 4.599 4.675 -0.076 RESID 185 (Y): CA 57.120 57.120 56.911 0.209 RESID 185 (Y): CB 38.673 38.673 37.088 1.585 RESID 185 (Y): H 8.883 8.883 8.163 0.720 RESID 186 (V): HA 4.099 4.099 4.036 0.063 RESID 186 (V): CA 67.481 67.481 65.936 1.544 RESID 186 (V): CB 31.929 31.929 31.485 0.445 RESID 186 (V): H 8.659 8.659 8.162 0.497 RESID 187 (N): HA 4.780 4.780 4.566 0.214 RESID 187 (N): CA 55.924 55.924 56.102 -0.178 RESID 187 (N): CB 38.271 38.271 38.664 -0.393 RESID 187 (N): H 8.861 8.861 8.617 0.244 RESID 188 (E): HA 4.504 4.504 4.506 -0.002 RESID 188 (E): CA 58.248 58.248 56.808 1.440 RESID 188 (E): CB 31.277 31.277 30.132 1.145 RESID 188 (E): H 7.894 7.894 8.113 -0.219 RESID 189 (W): HA 4.717 4.717 4.593 0.124 RESID 189 (W): CB 31.079 31.079 29.362 1.717 RESID 189 (W): H 7.922 7.922 8.702 -0.780 RESID 190 (S): HA 4.002 4.002 4.148 -0.146 RESID 190 (S): CA 62.411 62.411 61.888 0.523 RESID 190 (S): CB 62.212 62.212 62.532 -0.320 RESID 190 (S): H 8.582 8.582 8.098 0.484 RESID 191 (T): HA 4.016 4.016 4.194 -0.178 RESID 191 (T): CA 66.619 66.619 66.154 0.465 RESID 191 (T): CB 68.763 68.763 68.595 0.168 RESID 191 (T): H 7.603 7.603 8.017 -0.414 RESID 192 (S): HA 4.230 4.230 4.375 -0.145 RESID 192 (S): CA 62.522 62.522 61.084 1.438 RESID 192 (S): CB 62.300 62.300 63.309 -1.009 RESID 192 (S): H 8.461 8.461 8.077 0.384 RESID 193 (I): HA 3.731 3.731 3.924 -0.193 RESID 193 (I): CA 64.669 64.669 62.978 1.691 RESID 193 (I): CB 36.122 36.122 36.463 -0.341 RESID 193 (I): H 8.164 8.164 8.424 -0.260 RESID 194 (E): HA 4.049 4.049 4.012 0.037 RESID 194 (E): CA 60.830 60.830 59.613 1.217 RESID 194 (E): CB 29.302 29.302 28.964 0.338 RESID 194 (E): H 8.631 8.631 7.911 0.720 RESID 195 (N): HA 4.542 4.542 4.681 -0.139 RESID 195 (N): CA 55.906 55.906 55.527 0.379 RESID 195 (N): CB 37.672 37.672 38.402 -0.730 RESID 195 (N): H 8.655 8.655 7.647 1.008 RESID 196 (V): HA 3.591 3.591 4.071 -0.480 RESID 196 (V): CA 67.745 67.745 64.202 3.543 RESID 196 (V): CB 31.762 31.762 31.380 0.382 RESID 196 (V): H 7.733 7.733 7.975 -0.242 RESID 197 (L): HA 4.000 4.000 4.776 -0.776 RESID 197 (L): CA 57.727 57.727 56.355 1.371 RESID 197 (L): CB 42.667 42.667 42.236 0.431 RESID 197 (L): H 8.166 8.166 7.175 0.991 RESID 198 (K): HA 3.946 3.946 4.356 -0.410 RESID 198 (K): CA 58.239 58.239 57.487 0.752 RESID 198 (K): CB 33.405 33.405 33.263 0.142 RESID 198 (K): H 8.015 8.015 7.720 0.295 RESID 199 (R): HA 3.613 3.613 4.415 -0.802 RESID 199 (R): CA 58.809 58.809 57.851 0.958 RESID 199 (R): CB 30.691 30.691 32.446 -1.755 RESID 199 (R): H 7.088 7.088 7.682 -0.594 RESID 200 (Y): HA 4.414 4.414 4.220 0.194 RESID 200 (Y): CA 55.158 55.158 56.179 -1.022 RESID 200 (Y): CB 36.936 36.936 37.518 -0.582 RESID 200 (Y): H 7.236 7.236 7.530 -0.294 RESID 201 (R): HA 4.256 4.256 4.024 0.232 RESID 201 (R): CA 57.356 57.356 57.953 -0.597 RESID 201 (R): CB 30.966 30.966 29.607 1.359 RESID 201 (R): H 7.847 7.847 8.031 -0.184 RESID 202 (N): HA 4.965 4.965 4.589 0.376 RESID 202 (N): CA 52.781 52.781 53.899 -1.118 RESID 202 (N): CB 38.880 38.880 38.032 0.848 RESID 202 (N): H 8.518 8.518 8.197 0.321 RESID 203 (I): HA 4.075 4.075 4.608 -0.533 RESID 203 (I): CA 63.082 63.082 60.709 2.373 RESID 203 (I): CB 41.373 41.373 40.744 0.629 RESID 203 (I): H 8.216 8.216 8.020 0.196 RESID 204 (N): HA 5.117 5.117 4.650 0.467 RESID 204 (N): CA 54.624 54.624 54.633 -0.008 RESID 204 (N): CB 40.022 40.022 40.083 -0.061 RESID 204 (N): H 9.379 9.379 9.245 0.134 RESID 205 (A): HA 4.989 4.989 4.686 0.303 RESID 205 (A): CA 51.751 51.751 52.013 -0.262 RESID 205 (A): CB 22.065 22.065 21.272 0.793 RESID 205 (A): H 7.410 7.410 7.561 -0.151 RESID 206 (V): HA 5.295 5.295 4.921 0.373 RESID 206 (V): CA 60.433 60.433 61.287 -0.854 RESID 206 (V): CB 34.781 34.781 34.238 0.543 RESID 206 (V): H 8.749 8.749 8.523 0.226 RESID 207 (V): HA 4.614 4.614 4.511 0.103 RESID 207 (V): CB 34.005 34.005 33.272 0.733 RESID 207 (V): H 8.957 8.957 8.747 0.210 RESID 208 (P): HA 4.833 4.833 4.710 0.123 RESID 208 (P): CA 62.246 62.246 62.498 -0.252 RESID 208 (P): CB 32.790 32.790 32.514 0.276 RESID 209 (G): CA 47.562 47.562 45.368 2.194 RESID 209 (G): H 7.194 7.194 8.270 -1.076 RESID 210 (H): HA 4.567 4.567 5.322 -0.755 RESID 210 (H): CA 55.305 55.305 55.276 0.029 RESID 210 (H): CB 31.061 31.061 33.358 -2.297 RESID 210 (H): H 7.725 7.725 7.395 0.330 RESID 211 (G): CA 44.100 44.100 45.381 -1.281 RESID 211 (G): H 9.240 9.240 8.572 0.668 RESID 212 (E): HA 4.255 4.255 4.513 -0.258 RESID 212 (E): CA 57.416 57.416 55.002 2.414 RESID 212 (E): CB 30.621 30.621 31.933 -1.312 RESID 212 (E): H 8.272 8.272 7.903 0.369 RESID 213 (V): HA 3.916 3.916 4.125 -0.209 RESID 213 (V): CA 64.124 64.124 62.282 1.843 RESID 213 (V): CB 32.553 32.553 31.428 1.125 RESID 213 (V): H 8.336 8.336 8.437 -0.101 RESID 214 (G): CA 46.137 46.137 46.073 0.064 RESID 214 (G): H 8.127 8.127 8.923 -0.796 RESID 215 (D): HA 4.916 4.916 4.750 0.166 RESID 215 (D): CA 52.956 52.956 53.474 -0.518 RESID 215 (D): CB 41.904 41.904 41.688 0.216 RESID 215 (D): H 8.396 8.396 7.732 0.664 RESID 216 (K): HA 3.964 3.964 4.120 -0.156 RESID 216 (K): CA 60.209 60.209 58.698 1.511 RESID 216 (K): CB 32.629 32.629 31.931 0.698 RESID 216 (K): H 8.658 8.658 8.793 -0.135 RESID 217 (G): CA 47.400 47.400 46.876 0.525 RESID 217 (G): H 9.270 9.270 8.320 0.950 RESID 218 (L): HA 4.278 4.278 4.296 -0.018 RESID 218 (L): CA 59.919 59.919 56.864 3.055 RESID 218 (L): CB 41.844 41.844 42.004 -0.160 RESID 218 (L): H 8.500 8.500 7.834 0.666 RESID 219 (L): HA 4.052 4.052 4.101 -0.049 RESID 219 (L): CA 60.061 60.061 58.705 1.356 RESID 219 (L): CB 40.768 40.768 41.952 -1.183 RESID 219 (L): H 8.055 8.055 7.904 0.151 RESID 220 (L): HA 4.098 4.098 3.983 0.115 RESID 220 (L): CA 58.225 58.225 57.944 0.281 RESID 220 (L): CB 40.447 40.447 40.922 -0.475 RESID 220 (L): H 6.978 6.978 7.522 -0.544 RESID 221 (H): HA 4.525 4.525 4.349 0.176 RESID 221 (H): CA 58.983 58.983 59.261 -0.278 RESID 221 (H): CB 30.038 30.038 29.253 0.785 RESID 221 (H): H 8.833 8.833 7.883 0.950 RESID 222 (T): HA 4.457 4.457 3.723 0.734 RESID 222 (T): CA 68.959 68.959 67.020 1.939 RESID 222 (T): CB 68.872 68.872 68.511 0.361 RESID 222 (T): H 7.693 7.693 7.711 -0.018 RESID 223 (L): HA 3.916 3.916 4.045 -0.129 RESID 223 (L): CA 58.587 58.587 57.669 0.918 RESID 223 (L): CB 41.673 41.673 41.655 0.018 RESID 223 (L): H 7.479 7.479 7.898 -0.419 RESID 224 (D): HA 4.359 4.359 4.594 -0.235 RESID 224 (D): CA 57.672 57.672 55.640 2.032 RESID 224 (D): CB 40.495 40.495 41.458 -0.963 RESID 224 (D): H 7.707 7.707 7.807 -0.100 RESID 225 (L): HA 3.991 3.991 4.484 -0.493 RESID 225 (L): CA 56.484 56.484 54.365 2.119 RESID 225 (L): CB 42.498 42.498 43.203 -0.705 RESID 225 (L): H 7.405 7.405 7.714 -0.309 RESID 226 (L): HA 4.055 4.055 4.512 -0.457 RESID 226 (L): CA 55.487 55.487 54.516 0.971 RESID 226 (L): CB 43.958 43.958 42.084 1.874 RESID 226 (L): H 7.078 7.078 7.607 -0.529 N HA C CA CB H RESID 4 (V): ----- -0.030 ----- 1.390 0.241 -0.077 RESID 5 (E): ----- -0.106 ----- 0.675 2.250 0.036 RESID 6 (K): ----- -0.131 ----- 1.053 -0.369 0.490 RESID 7 (T): ----- 0.000 ----- 0.468 0.869 -0.099 RESID 8 (V): ----- 0.865 ----- 0.393 2.321 0.577 RESID 9 (I): ----- 0.186 ----- -0.292 1.038 0.816 RESID 10 (K): ----- 0.508 ----- -0.129 3.303 0.083 RESID 11 (N): ----- 0.218 ----- -0.459 -1.108 0.358 RESID 12 (E): ----- 0.128 ----- 1.456 0.610 -0.044 RESID 13 (T): ----- 0.235 ----- -1.371 0.507 -0.336 RESID 14 (G): ----- ----- ----- 0.854 ----- -0.533 RESID 15 (T): ----- -0.017 ----- -2.694 0.263 0.296 RESID 16 (I): ----- 0.616 ----- 0.798 3.726 -0.352 RESID 17 (S): ----- 0.024 ----- 0.099 1.607 1.104 RESID 18 (I): ----- 0.880 ----- 0.357 0.378 0.714 RESID 19 (S): ----- 1.103 ----- -1.577 1.343 0.845 RESID 20 (Q): ----- -0.073 ----- 3.016 1.972 0.048 RESID 21 (L): ----- 0.587 ----- -0.124 0.871 0.221 RESID 22 (N): ----- -0.169 ----- -0.064 -0.102 0.862 RESID 23 (K): ----- -0.435 ----- 3.853 -1.205 ----- RESID 24 (N): ----- 0.222 ----- 1.148 -0.262 0.409 RESID 25 (V): ----- -0.354 ----- 1.640 -0.781 0.067 RESID 26 (W): ----- -0.135 ----- 0.269 -1.479 0.175 RESID 27 (V): ----- 0.236 ----- 0.804 1.287 1.366 RESID 28 (H): ----- 1.100 ----- -1.053 3.137 -0.042 RESID 29 (T): ----- 1.232 ----- 0.440 3.670 0.790 RESID 30 (E): ----- 1.511 ----- -2.064 3.949 0.724 RESID 31 (L): ----- 0.153 ----- ----- 0.733 0.882 RESID 32 (G): ----- ----- ----- -0.682 ----- -0.036 RESID 33 (S): ----- -0.012 ----- -0.767 -0.350 -0.173 RESID 34 (F): ----- -0.088 ----- ----- 0.088 -0.366 RESID 35 (N): ----- 0.089 ----- 0.349 0.861 ----- RESID 36 (G): ----- ----- ----- 0.700 ----- -0.040 RESID 37 (E): ----- 0.099 ----- 0.144 -0.637 0.143 RESID 38 (A): ----- 0.654 ----- -0.958 -0.230 -0.135 RESID 39 (V): ----- 0.335 ----- 0.563 2.937 0.735 RESID 40 (P): ----- 0.695 ----- -0.034 1.386 ----- RESID 41 (S): ----- -0.266 ----- ----- 0.191 -0.044 RESID 42 (N): ----- 1.844 ----- -2.565 3.729 0.095 RESID 43 (G): ----- ----- ----- -0.522 ----- 0.559 RESID 44 (L): ----- 0.643 ----- -1.981 3.522 0.971 RESID 45 (V): ----- -0.233 ----- 1.700 2.676 1.397 RESID 46 (L): ----- 0.518 ----- -0.994 0.486 0.598 RESID 47 (N): ----- -0.192 ----- ----- -0.184 0.432 RESID 48 (T): ----- 0.564 ----- -0.710 1.118 -0.391 RESID 49 (S): ----- -0.306 ----- 0.631 -0.661 ----- RESID 50 (K): ----- 0.372 ----- ----- 0.453 0.027 RESID 51 (G): ----- ----- ----- -0.145 ----- -0.399 RESID 52 (L): ----- 0.729 ----- -1.894 1.001 0.778 RESID 53 (V): ----- -0.111 ----- -0.784 -0.546 0.872 RESID 54 (L): ----- 0.540 ----- -0.751 -1.058 0.760 RESID 55 (V): ----- 0.373 ----- 0.921 1.199 0.783 RESID 56 (D): ----- 0.510 ----- ----- 1.014 0.613 RESID 57 (S): ----- 0.043 ----- -3.740 1.277 -0.209 RESID 58 (S): ----- -0.161 ----- 0.589 -0.358 -0.571 RESID 59 (W): ----- -0.475 ----- -0.962 1.667 -1.226 RESID 60 (D): ----- -0.411 ----- -0.257 -1.472 -0.675 RESID 61 (D): ----- 0.257 ----- 1.222 1.678 -0.232 RESID 62 (K): ----- -0.033 ----- 1.258 0.187 -0.271 RESID 63 (L): ----- 0.105 ----- 0.664 2.202 1.818 RESID 64 (T): ----- 0.462 ----- 1.401 0.280 -0.613 RESID 65 (K): ----- -0.139 ----- 0.750 0.346 0.531 RESID 66 (E): ----- -0.095 ----- ----- 0.602 -0.478 RESID 67 (L): ----- -0.292 ----- 2.148 -1.019 0.939 RESID 68 (I): ----- -0.841 ----- 2.251 -0.751 0.378 RESID 69 (E): ----- -0.238 ----- 2.516 0.302 -0.021 RESID 70 (M): ----- -0.757 ----- 3.054 -1.383 0.733 RESID 71 (V): ----- -0.232 ----- -0.126 -0.243 0.946 RESID 72 (E): ----- 0.061 ----- 1.943 0.012 0.826 RESID 74 (K): ----- -0.172 ----- 0.132 -0.738 -0.119 RESID 75 (F): ----- 0.090 ----- -0.200 -0.129 0.198 RESID 76 (Q): ----- 0.063 ----- -0.373 -0.261 -0.597 RESID 77 (K): ----- -0.087 ----- 0.687 3.069 -0.076 RESID 78 (R): ----- -0.079 ----- -1.121 1.073 -0.416 RESID 79 (V): ----- 0.555 ----- -0.660 0.210 1.492 RESID 80 (T): ----- -0.005 ----- 1.663 -0.476 0.851 RESID 81 (D): ----- 0.378 ----- -0.680 2.527 -0.340 RESID 82 (V): ----- 1.193 ----- -1.788 0.230 0.440 RESID 83 (I): ----- 0.033 ----- -0.303 1.889 0.725 RESID 84 (I): ----- 0.620 ----- -0.731 -0.788 0.058 RESID 85 (T): ----- 0.086 ----- 2.143 0.087 2.660 RESID 86 (H): ----- -0.001 ----- ----- -3.773 ----- RESID 87 (A): ----- -0.070 ----- 0.373 -0.336 0.162 RESID 88 (H): ----- 0.795 ----- -2.405 2.216 -1.730 RESID 89 (A): ----- -0.284 ----- 1.443 0.651 ----- RESID 90 (D): ----- -0.949 ----- 2.431 -4.477 0.174 RESID 91 (R): ----- -0.685 ----- -1.622 0.518 -1.066 RESID 92 (I): ----- -0.559 ----- 0.907 6.096 -0.122 RESID 93 (G): ----- ----- ----- -0.014 ----- 0.592 RESID 94 (G): ----- ----- ----- 0.917 ----- -0.733 RESID 95 (I): ----- 0.216 ----- 0.222 0.153 -0.023 RESID 96 (K): ----- -0.114 ----- 2.382 -0.181 0.664 RESID 97 (T): ----- -0.515 ----- 3.884 -0.871 -0.077 RESID 98 (L): ----- -0.520 ----- 1.284 -1.922 -0.259 RESID 99 (K): ----- -0.292 ----- ----- ----- 0.101 RESID 100 (E): ----- -0.273 ----- 2.291 0.152 0.362 RESID 101 (R): ----- 0.033 ----- -1.264 0.492 -0.167 RESID 102 (G): ----- ----- ----- 1.801 ----- 0.159 RESID 103 (I): ----- -0.707 ----- 1.757 -0.341 -0.289 RESID 104 (K): ----- -0.310 ----- 1.997 0.144 -0.869 RESID 105 (A): ----- -0.045 ----- -0.844 -1.122 -0.133 RESID 106 (H): ----- 0.538 ----- -0.190 -1.210 0.457 RESID 107 (S): ----- 0.386 ----- 0.962 1.889 0.104 RESID 108 (T): ----- 0.106 ----- 1.684 1.224 2.038 RESID 109 (A): ----- 0.043 ----- 1.238 -0.329 0.526 RESID 110 (L): ----- 0.041 ----- 0.869 -0.520 0.338 RESID 111 (T): ----- 0.124 ----- 0.250 -0.638 0.363 RESID 112 (A): ----- -0.640 ----- 4.095 -1.308 0.119 RESID 113 (E): ----- -0.487 ----- 1.657 -1.916 -0.288 RESID 114 (L): ----- -0.555 ----- 2.231 0.977 0.783 RESID 115 (A): ----- -0.071 ----- 1.269 0.476 0.899 RESID 116 (K): ----- 0.007 ----- 0.918 0.729 -0.681 RESID 117 (K): ----- 0.027 ----- 0.647 0.883 -0.080 RESID 118 (N): ----- 0.158 ----- 0.173 0.168 0.157 RESID 119 (G): ----- ----- ----- 1.440 ----- 0.286 RESID 120 (Y): ----- 0.110 ----- 0.509 1.404 0.326 RESID 121 (E): ----- -0.097 ----- 1.541 0.015 -0.898 RESID 122 (E): ----- -0.247 ----- 1.729 2.206 -0.380 RESID 123 (P): ----- 0.380 ----- ----- -1.860 ----- RESID 124 (L): ----- 0.068 ----- 1.483 2.208 0.352 RESID 125 (G): ----- ----- ----- 1.308 ----- -0.806 RESID 126 (D): ----- -0.262 ----- 1.090 -0.203 1.712 RESID 127 (L): ----- -0.310 ----- 1.497 -3.605 1.000 RESID 128 (Q): ----- -0.114 ----- -0.620 0.370 -0.640 RESID 129 (T): ----- 0.239 ----- 2.180 -0.893 0.228 RESID 130 (V): ----- 0.211 ----- 1.750 2.522 -0.332 RESID 131 (T): ----- 0.045 ----- ----- 0.318 0.782 RESID 132 (N): ----- 0.503 ----- 1.051 0.600 0.478 RESID 133 (L): ----- -0.045 ----- 0.518 1.149 0.397 RESID 134 (K): ----- 0.371 ----- 0.220 1.344 -0.039 RESID 135 (F): ----- 0.124 ----- -0.459 2.458 0.405 RESID 136 (G): ----- ----- ----- 2.771 ----- 0.592 RESID 137 (N): ----- 0.342 ----- ----- 0.385 ----- RESID 138 (M): ----- 0.395 ----- 1.809 1.129 0.522 RESID 139 (K): ----- 0.103 ----- ----- 2.478 -0.591 RESID 140 (V): ----- 0.213 ----- ----- 1.588 0.209 RESID 141 (E): ----- 0.311 ----- 0.387 0.756 0.500 RESID 142 (T): ----- 0.749 ----- 0.037 -1.396 1.161 RESID 143 (F): ----- 1.101 ----- -2.827 0.518 0.773 RESID 144 (Y): ----- 0.507 ----- 0.789 0.417 0.603 RESID 145 (P): ----- -0.115 ----- -0.101 0.597 ----- RESID 146 (G): ----- ----- ----- -0.189 ----- ----- RESID 147 (K): ----- -0.446 ----- -0.051 1.583 -0.269 RESID 148 (G): ----- ----- ----- 1.760 ----- -0.592 RESID 149 (H): ----- -0.326 ----- 1.850 -2.952 -1.463 RESID 150 (T): ----- 0.125 ----- ----- 3.089 -0.285 RESID 151 (E): ----- -1.010 ----- 1.212 -0.530 1.238 RESID 152 (D): ----- -0.258 ----- 0.742 -0.309 1.722 RESID 153 (N): ----- 0.011 ----- ----- 0.942 -1.210 RESID 154 (I): ----- 0.473 ----- 1.330 0.113 0.820 RESID 155 (V): ----- 0.393 ----- -0.524 1.135 0.675 RESID 156 (V): ----- 0.987 ----- -1.146 4.024 -0.368 RESID 157 (W): ----- 0.307 ----- -0.862 1.390 0.724 RESID 158 (L): ----- 0.521 ----- -0.540 -1.873 -0.373 RESID 159 (P): ----- -0.420 ----- 0.642 1.083 ----- RESID 160 (Q): ----- 0.047 ----- 0.360 -0.220 0.669 RESID 161 (Y): ----- 0.139 ----- ----- 3.449 -0.489 RESID 162 (N): ----- -0.386 ----- 0.661 -0.876 -0.507 RESID 163 (I): ----- -0.031 ----- -0.361 2.350 -1.067 RESID 164 (L): ----- -0.126 ----- -0.165 -0.254 -0.090 RESID 165 (V): ----- -0.284 ----- 2.685 0.046 1.769 RESID 166 (G): ----- ----- ----- -0.351 ----- 0.005 RESID 167 (G): ----- ----- ----- 0.514 ----- -0.314 RESID 168 (C): ----- 0.313 ----- 0.526 1.959 -0.273 RESID 169 (L): ----- -0.458 ----- -1.041 1.628 -1.223 RESID 170 (V): ----- 0.245 ----- -1.059 3.168 0.119 RESID 171 (K): ----- ----- ----- ----- ----- 0.360 RESID 172 (S): ----- -0.103 ----- 1.319 -1.507 0.398 RESID 173 (T): ----- -1.185 ----- 0.044 -0.583 -0.649 RESID 174 (S): ----- -0.287 ----- 0.837 0.947 0.288 RESID 175 (A): ----- -0.096 ----- 1.488 -1.052 0.272 RESID 176 (K): ----- 0.111 ----- -0.851 0.029 0.296 RESID 177 (D): ----- 0.044 ----- ----- 1.369 0.392 RESID 178 (L): ----- -0.069 ----- 0.427 0.699 -0.152 RESID 179 (G): ----- ----- ----- 0.861 ----- 1.059 RESID 180 (N): ----- 0.027 ----- 1.082 -0.086 ----- RESID 181 (V): ----- 0.227 ----- ----- 0.038 0.603 RESID 182 (A): ----- 0.050 ----- 1.506 0.150 0.035 RESID 183 (D): ----- 0.333 ----- 0.060 0.907 -0.497 RESID 184 (A): ----- 0.012 ----- 1.302 1.091 -0.330 RESID 185 (Y): ----- -0.076 ----- 0.209 1.585 0.720 RESID 186 (V): ----- 0.063 ----- 1.544 0.445 0.497 RESID 187 (N): ----- 0.214 ----- -0.178 -0.393 0.244 RESID 188 (E): ----- -0.002 ----- 1.440 1.145 -0.219 RESID 189 (W): ----- 0.124 ----- ----- 1.717 -0.780 RESID 190 (S): ----- -0.146 ----- 0.523 -0.320 0.484 RESID 191 (T): ----- -0.178 ----- 0.465 0.168 -0.414 RESID 192 (S): ----- -0.145 ----- 1.438 -1.009 0.384 RESID 193 (I): ----- -0.193 ----- 1.691 -0.341 -0.260 RESID 194 (E): ----- 0.037 ----- 1.217 0.338 0.720 RESID 195 (N): ----- -0.139 ----- 0.379 -0.730 1.008 RESID 196 (V): ----- -0.480 ----- 3.543 0.382 -0.242 RESID 197 (L): ----- -0.776 ----- 1.371 0.431 0.991 RESID 198 (K): ----- -0.410 ----- 0.752 0.142 0.295 RESID 199 (R): ----- -0.802 ----- 0.958 -1.755 -0.594 RESID 200 (Y): ----- 0.194 ----- -1.022 -0.582 -0.294 RESID 201 (R): ----- 0.232 ----- -0.597 1.359 -0.184 RESID 202 (N): ----- 0.376 ----- -1.118 0.848 0.321 RESID 203 (I): ----- -0.533 ----- 2.373 0.629 0.196 RESID 204 (N): ----- 0.467 ----- -0.008 -0.061 0.134 RESID 205 (A): ----- 0.303 ----- -0.262 0.793 -0.151 RESID 206 (V): ----- 0.373 ----- -0.854 0.543 0.226 RESID 207 (V): ----- 0.103 ----- ----- 0.733 0.210 RESID 208 (P): ----- 0.123 ----- -0.252 0.276 ----- RESID 209 (G): ----- ----- ----- 2.194 ----- -1.076 RESID 210 (H): ----- -0.755 ----- 0.029 -2.297 0.330 RESID 211 (G): ----- ----- ----- -1.281 ----- 0.668 RESID 212 (E): ----- -0.258 ----- 2.414 -1.312 0.369 RESID 213 (V): ----- -0.209 ----- 1.843 1.125 -0.101 RESID 214 (G): ----- ----- ----- 0.064 ----- -0.796 RESID 215 (D): ----- 0.166 ----- -0.518 0.216 0.664 RESID 216 (K): ----- -0.156 ----- 1.511 0.698 -0.135 RESID 217 (G): ----- ----- ----- 0.525 ----- 0.950 RESID 218 (L): ----- -0.018 ----- 3.055 -0.160 0.666 RESID 219 (L): ----- -0.049 ----- 1.356 -1.183 0.151 RESID 220 (L): ----- 0.115 ----- 0.281 -0.475 -0.544 RESID 221 (H): ----- 0.176 ----- -0.278 0.785 0.950 RESID 222 (T): ----- 0.734 ----- 1.939 0.361 -0.018 RESID 223 (L): ----- -0.129 ----- 0.918 0.018 -0.419 RESID 224 (D): ----- -0.235 ----- 2.032 -0.963 -0.100 RESID 225 (L): ----- -0.493 ----- 2.119 -0.705 -0.309 RESID 226 (L): ----- -0.457 ----- 0.971 1.874 -0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 242 Average Difference: -0.068 +/- 0.466 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: 1.402 ppm Count: 201 Average Difference: -0.543 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.527 ppm Count: 201 Average Difference: -0.470 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 209 Average Difference: -0.176 +/- 0.652 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.552 -0.174 RESID 3 (K): CA 56.704 56.704 55.644 1.060 RESID 3 (K): CB 33.587 33.587 33.987 -0.400 RESID 4 (V): HA 4.166 4.166 3.936 0.230 RESID 4 (V): CA 62.414 62.414 63.696 -1.282 RESID 4 (V): CB 33.042 33.042 32.528 0.514 RESID 4 (V): H 8.207 8.207 8.497 -0.290 RESID 5 (E): HA 4.383 4.383 4.567 -0.184 RESID 5 (E): CA 56.474 56.474 55.456 1.018 RESID 5 (E): CB 30.900 30.900 32.260 -1.360 RESID 5 (E): H 8.496 8.496 8.420 0.076 RESID 6 (K): HA 4.445 4.445 4.398 0.047 RESID 6 (K): CA 56.320 56.320 56.314 0.006 RESID 6 (K): CB 33.430 33.430 32.832 0.598 RESID 6 (K): H 8.362 8.362 8.440 -0.078 RESID 7 (T): HA 4.306 4.306 4.127 0.179 RESID 7 (T): CA 63.537 63.537 64.052 -0.515 RESID 7 (T): CB 69.805 69.805 68.711 1.094 RESID 7 (T): H 8.335 8.335 8.340 -0.005 RESID 8 (V): HA 5.140 5.140 4.490 0.650 RESID 8 (V): CA 61.566 61.566 62.140 -0.574 RESID 8 (V): CB 35.132 35.132 33.018 2.114 RESID 8 (V): H 8.098 8.098 7.468 0.630 RESID 9 (I): HA 4.495 4.495 4.367 0.128 RESID 9 (I): CA 60.651 60.651 60.706 -0.055 RESID 9 (I): CB 40.509 40.509 38.681 1.828 RESID 9 (I): H 9.300 9.300 8.461 0.839 RESID 10 (K): HA 5.588 5.588 5.289 0.299 RESID 10 (K): CA 54.756 54.756 54.814 -0.058 RESID 10 (K): CB 37.276 37.276 33.627 3.649 RESID 10 (K): H 8.561 8.561 8.417 0.144 RESID 11 (N): HA 4.809 4.809 4.493 0.316 RESID 11 (N): CA 51.953 51.953 52.881 -0.928 RESID 11 (N): CB 37.993 37.993 39.053 -1.060 RESID 11 (N): H 8.456 8.456 8.088 0.368 RESID 12 (E): HA 4.081 4.081 3.949 0.132 RESID 12 (E): CA 60.495 60.495 59.026 1.469 RESID 12 (E): CB 29.771 29.771 29.103 0.668 RESID 12 (E): H 8.941 8.941 8.797 0.144 RESID 13 (T): HA 4.334 4.334 4.138 0.196 RESID 13 (T): CA 61.759 61.759 63.165 -1.406 RESID 13 (T): CB 69.748 69.748 69.192 0.556 RESID 13 (T): H 7.430 7.430 7.849 -0.419 RESID 14 (G): CA 46.433 46.433 45.360 1.073 RESID 14 (G): H 7.677 7.677 8.238 -0.561 RESID 15 (T): HA 4.211 4.211 4.284 -0.073 RESID 15 (T): CA 63.409 63.409 66.629 -3.220 RESID 15 (T): CB 70.287 70.287 69.698 0.590 RESID 15 (T): H 8.167 8.167 7.901 0.266 RESID 16 (I): HA 5.053 5.053 4.654 0.399 RESID 16 (I): CA 61.456 61.456 60.717 0.739 RESID 16 (I): CB 41.838 41.838 39.524 2.314 RESID 16 (I): H 7.895 7.895 8.330 -0.435 RESID 17 (S): HA 5.598 5.598 5.446 0.152 RESID 17 (S): CA 56.590 56.590 56.676 -0.086 RESID 17 (S): CB 66.972 66.972 65.638 1.333 RESID 17 (S): H 9.156 9.156 8.481 0.675 RESID 18 (I): HA 5.890 5.890 4.928 0.962 RESID 18 (I): CA 59.634 59.634 60.185 -0.551 RESID 18 (I): CB 41.010 41.010 40.176 0.834 RESID 18 (I): H 9.435 9.435 8.595 0.840 RESID 19 (S): HA 5.660 5.660 4.733 0.927 RESID 19 (S): CA 56.536 56.536 56.372 0.164 RESID 19 (S): CB 65.969 65.969 64.376 1.593 RESID 19 (S): H 9.409 9.409 8.253 1.156 RESID 20 (Q): HA 2.935 2.935 3.162 -0.227 RESID 20 (Q): CA 58.551 58.551 55.631 2.920 RESID 20 (Q): CB 29.128 29.128 27.095 2.033 RESID 20 (Q): H 8.327 8.327 8.494 -0.167 RESID 21 (L): HA 4.499 4.499 3.916 0.583 RESID 21 (L): CA 56.534 56.534 56.788 -0.254 RESID 21 (L): CB 42.997 42.997 42.216 0.781 RESID 21 (L): H 8.612 8.612 8.418 0.194 RESID 22 (N): HA 4.477 4.477 4.606 -0.129 RESID 22 (N): CA 52.628 52.628 52.815 -0.187 RESID 22 (N): CB 39.604 39.604 39.480 0.124 RESID 22 (N): H 8.268 8.268 7.380 0.888 RESID 23 (K): HA 3.970 3.970 4.649 -0.679 RESID 23 (K): CA 60.344 60.344 56.525 3.819 RESID 23 (K): CB 32.608 32.608 33.842 -1.234 RESID 24 (N): HA 5.211 5.211 4.976 0.235 RESID 24 (N): CA 54.380 54.380 53.047 1.333 RESID 24 (N): CB 40.912 40.912 40.973 -0.061 RESID 24 (N): H 8.328 8.328 7.866 0.462 RESID 25 (V): HA 4.871 4.871 5.296 -0.425 RESID 25 (V): CA 62.870 62.870 61.458 1.412 RESID 25 (V): CB 34.073 34.073 34.726 -0.653 RESID 25 (V): H 7.644 7.644 7.627 0.017 RESID 26 (W): HA 5.368 5.368 5.435 -0.067 RESID 26 (W): CA 55.723 55.723 55.421 0.302 RESID 26 (W): CB 31.218 31.218 33.246 -2.028 RESID 26 (W): H 9.500 9.500 9.380 0.120 RESID 27 (V): HA 4.840 4.840 4.619 0.221 RESID 27 (V): CA 61.989 61.989 61.585 0.404 RESID 27 (V): CB 34.414 34.414 32.619 1.795 RESID 27 (V): H 9.973 9.973 8.685 1.288 RESID 28 (H): HA 5.788 5.788 4.908 0.880 RESID 28 (H): CA 53.915 53.915 55.003 -1.088 RESID 28 (H): CB 33.116 33.116 29.450 3.666 RESID 28 (H): H 8.488 8.488 8.699 -0.211 RESID 29 (T): HA 6.038 6.038 4.781 1.257 RESID 29 (T): CA 61.685 61.685 61.623 0.062 RESID 29 (T): CB 73.018 73.018 69.905 3.113 RESID 29 (T): H 9.423 9.423 8.883 0.540 RESID 30 (E): HA 6.036 6.036 4.635 1.401 RESID 30 (E): CA 54.886 54.886 56.323 -1.437 RESID 30 (E): CB 34.190 34.190 30.849 3.341 RESID 30 (E): H 9.119 9.119 8.542 0.577 RESID 31 (L): HA 4.692 4.692 4.546 0.146 RESID 31 (L): CB 43.142 43.142 42.749 0.393 RESID 31 (L): H 8.889 8.889 8.167 0.722 RESID 32 (G): CA 43.240 43.240 44.410 -1.170 RESID 32 (G): H 8.195 8.195 8.815 -0.620 RESID 33 (S): HA 4.806 4.806 4.793 0.013 RESID 33 (S): CA 57.066 57.066 57.843 -0.777 RESID 33 (S): CB 64.237 64.237 64.102 0.135 RESID 33 (S): H 7.508 7.508 7.774 -0.266 RESID 34 (F): HA 4.717 4.717 4.801 -0.084 RESID 34 (F): CB 41.266 41.266 41.259 0.007 RESID 34 (F): H 8.610 8.610 9.028 -0.418 RESID 35 (N): HA 4.315 4.315 4.229 0.086 RESID 35 (N): CA 54.093 54.093 53.747 0.346 RESID 35 (N): CB 37.913 37.913 37.047 0.866 RESID 36 (G): CA 45.698 45.698 45.007 0.691 RESID 36 (G): H 8.419 8.419 8.468 -0.049 RESID 37 (E): HA 4.569 4.569 4.470 0.099 RESID 37 (E): CA 54.899 54.899 54.751 0.148 RESID 37 (E): CB 32.441 32.441 33.035 -0.593 RESID 37 (E): H 7.712 7.712 7.558 0.154 RESID 38 (A): HA 4.840 4.840 4.213 0.627 RESID 38 (A): CA 51.615 51.615 52.853 -1.238 RESID 38 (A): CB 19.302 19.302 19.440 -0.138 RESID 38 (A): H 8.450 8.450 8.591 -0.141 RESID 39 (V): HA 4.773 4.773 4.315 0.458 RESID 39 (V): CA 59.242 59.242 58.639 0.603 RESID 39 (V): CB 35.111 35.111 32.545 2.566 RESID 39 (V): H 8.557 8.557 7.951 0.606 RESID 40 (P): HA 5.589 5.589 4.885 0.704 RESID 40 (P): CA 62.680 62.680 62.772 -0.092 RESID 40 (P): CB 32.615 32.615 31.316 1.299 RESID 41 (S): HA 4.712 4.712 4.911 -0.199 RESID 41 (S): CB 64.367 64.367 64.224 0.143 RESID 41 (S): H 8.732 8.732 8.931 -0.199 RESID 42 (N): HA 6.349 6.349 4.558 1.791 RESID 42 (N): CA 51.326 51.326 52.731 -1.405 RESID 42 (N): CB 42.706 42.706 39.051 3.655 RESID 42 (N): H 8.725 8.725 8.131 0.594 RESID 43 (G): CA 44.288 44.288 44.683 -0.395 RESID 43 (G): H 8.642 8.642 7.959 0.683 RESID 44 (L): HA 5.740 5.740 5.072 0.668 RESID 44 (L): CA 53.296 53.296 55.450 -2.154 RESID 44 (L): CB 49.798 49.798 46.230 3.567 RESID 44 (L): H 9.024 9.024 7.969 1.055 RESID 45 (V): HA 4.545 4.545 4.839 -0.294 RESID 45 (V): CA 62.444 62.444 61.116 1.328 RESID 45 (V): CB 34.499 34.499 32.687 1.812 RESID 45 (V): H 10.013 10.013 9.101 0.912 RESID 46 (L): HA 5.130 5.130 4.684 0.446 RESID 46 (L): CA 53.133 53.133 53.728 -0.595 RESID 46 (L): CB 42.455 42.455 42.222 0.233 RESID 46 (L): H 9.523 9.523 8.909 0.614 RESID 47 (N): HA 4.682 4.682 4.827 -0.145 RESID 47 (N): CB 38.256 38.256 38.379 -0.123 RESID 47 (N): H 8.831 8.831 8.471 0.360 RESID 48 (T): HA 5.189 5.189 4.648 0.541 RESID 48 (T): CA 60.329 60.329 60.489 -0.160 RESID 48 (T): CB 72.150 72.150 71.677 0.473 RESID 48 (T): H 7.352 7.352 7.806 -0.454 RESID 49 (S): HA 4.292 4.292 4.565 -0.273 RESID 49 (S): CA 60.533 60.533 59.175 1.358 RESID 49 (S): CB 63.182 63.182 63.864 -0.682 RESID 50 (K): HA 4.700 4.700 4.401 0.299 RESID 50 (K): CB 33.619 33.619 33.260 0.359 RESID 50 (K): H 8.127 8.127 7.754 0.373 RESID 51 (G): CA 44.806 44.806 45.057 -0.251 RESID 51 (G): H 7.289 7.289 7.631 -0.342 RESID 52 (L): HA 5.190 5.190 4.526 0.664 RESID 52 (L): CA 53.896 53.896 55.328 -1.432 RESID 52 (L): CB 44.343 44.343 43.534 0.809 RESID 52 (L): H 8.998 8.998 8.071 0.927 RESID 53 (V): HA 4.860 4.860 4.928 -0.069 RESID 53 (V): CA 60.094 60.094 60.394 -0.300 RESID 53 (V): CB 34.861 34.861 34.976 -0.115 RESID 53 (V): H 8.591 8.591 7.599 0.992 RESID 54 (L): HA 5.647 5.647 5.144 0.503 RESID 54 (L): CA 52.868 52.868 53.596 -0.728 RESID 54 (L): CB 44.037 44.037 45.038 -1.001 RESID 54 (L): H 8.559 8.559 7.864 0.695 RESID 55 (V): HA 4.390 4.390 4.025 0.365 RESID 55 (V): CA 64.281 64.281 63.285 0.996 RESID 55 (V): CB 31.585 31.585 31.123 0.462 RESID 55 (V): H 9.341 9.341 8.674 0.667 RESID 56 (D): HA 4.675 4.675 4.130 0.545 RESID 56 (D): CB 41.731 41.731 40.833 0.898 RESID 56 (D): H 9.284 9.284 8.649 0.635 RESID 57 (S): HA 4.371 4.371 4.318 0.053 RESID 57 (S): CA 55.374 55.374 58.804 -3.430 RESID 57 (S): CB 66.187 66.187 64.379 1.808 RESID 57 (S): H 8.251 8.251 8.602 -0.351 RESID 58 (S): HA 4.428 4.428 4.605 -0.177 RESID 58 (S): CA 57.504 57.504 57.056 0.448 RESID 58 (S): CB 64.244 64.244 64.337 -0.093 RESID 58 (S): H 7.545 7.545 8.096 -0.551 RESID 59 (W): HA 4.227 4.227 4.675 -0.448 RESID 59 (W): CA 58.791 58.791 59.647 -0.856 RESID 59 (W): CB 31.680 31.680 30.001 1.679 RESID 59 (W): H 7.561 7.561 8.727 -1.166 RESID 60 (D): HA 4.608 4.608 5.092 -0.484 RESID 60 (D): CA 52.786 52.786 52.905 -0.119 RESID 60 (D): CB 42.867 42.867 44.336 -1.469 RESID 60 (D): H 7.319 7.319 8.009 -0.690 RESID 61 (D): HA 4.582 4.582 4.281 0.301 RESID 61 (D): CA 59.300 59.300 57.591 1.709 RESID 61 (D): CB 42.475 42.475 40.608 1.867 RESID 61 (D): H 8.803 8.803 8.905 -0.102 RESID 62 (K): HA 4.081 4.081 4.081 0.000 RESID 62 (K): CA 60.465 60.465 59.133 1.332 RESID 62 (K): CB 32.361 32.361 32.196 0.165 RESID 62 (K): H 8.179 8.179 8.285 -0.106 RESID 63 (L): HA 4.210 4.210 4.199 0.011 RESID 63 (L): CA 58.014 58.014 57.357 0.657 RESID 63 (L): CB 44.077 44.077 42.064 2.013 RESID 63 (L): H 9.535 9.535 7.871 1.664 RESID 64 (T): HA 4.248 4.248 3.853 0.395 RESID 64 (T): CA 67.957 67.957 66.067 1.890 RESID 64 (T): CB 68.699 68.699 68.114 0.585 RESID 64 (T): H 7.692 7.692 8.268 -0.576 RESID 65 (K): HA 3.676 3.676 3.866 -0.190 RESID 65 (K): CA 61.286 61.286 59.664 1.622 RESID 65 (K): CB 32.666 32.666 32.199 0.467 RESID 65 (K): H 8.615 8.615 8.164 0.451 RESID 66 (E): HA 4.041 4.041 4.114 -0.073 RESID 66 (E): CB 29.628 29.628 29.107 0.521 RESID 66 (E): H 7.586 7.586 7.759 -0.173 RESID 67 (L): HA 4.026 4.026 4.278 -0.252 RESID 67 (L): CA 58.784 58.784 56.675 2.108 RESID 67 (L): CB 41.948 41.948 42.719 -0.771 RESID 67 (L): H 8.454 8.454 7.220 1.234 RESID 68 (I): HA 3.426 3.426 4.248 -0.822 RESID 68 (I): CA 65.687 65.687 63.433 2.254 RESID 68 (I): CB 37.808 37.808 38.475 -0.667 RESID 68 (I): H 8.314 8.314 7.883 0.431 RESID 69 (E): HA 4.041 4.041 4.278 -0.237 RESID 69 (E): CA 60.105 60.105 57.687 2.418 RESID 69 (E): CB 29.366 29.366 29.094 0.272 RESID 69 (E): H 8.324 8.324 8.436 -0.112 RESID 70 (M): HA 4.040 4.040 4.802 -0.762 RESID 70 (M): CA 60.006 60.006 57.148 2.858 RESID 70 (M): CB 34.116 34.116 35.288 -1.173 RESID 70 (M): H 8.369 8.369 7.675 0.694 RESID 71 (V): HA 3.993 3.993 4.212 -0.219 RESID 71 (V): CA 65.626 65.626 66.275 -0.649 RESID 71 (V): CB 31.191 31.191 31.434 -0.243 RESID 71 (V): H 8.440 8.440 7.529 0.911 RESID 72 (E): HA 4.503 4.503 4.426 0.077 RESID 72 (E): CA 60.433 60.433 58.304 2.129 RESID 72 (E): CB 29.017 29.017 29.083 -0.066 RESID 72 (E): H 8.811 8.811 8.010 0.801 RESID 74 (K): HA 3.922 3.922 4.072 -0.150 RESID 74 (K): CA 58.588 58.588 58.421 0.167 RESID 74 (K): CB 31.709 31.709 32.458 -0.749 RESID 74 (K): H 7.687 7.687 7.815 -0.128 RESID 75 (F): HA 4.440 4.440 4.382 0.058 RESID 75 (F): CA 58.772 58.772 58.840 -0.068 RESID 75 (F): CB 39.379 39.379 39.553 -0.173 RESID 75 (F): H 8.127 8.127 7.893 0.234 RESID 76 (Q): HA 3.957 3.957 3.903 0.054 RESID 76 (Q): CA 56.795 56.795 57.263 -0.468 RESID 76 (Q): CB 26.072 26.072 26.338 -0.266 RESID 76 (Q): H 7.769 7.769 8.450 -0.681 RESID 77 (K): HA 4.574 4.574 4.633 -0.059 RESID 77 (K): CA 54.931 54.931 54.432 0.499 RESID 77 (K): CB 37.867 37.867 34.918 2.949 RESID 77 (K): H 7.503 7.503 7.643 -0.140 RESID 78 (R): HA 4.524 4.524 4.655 -0.131 RESID 78 (R): CA 54.593 54.593 55.390 -0.797 RESID 78 (R): CB 31.957 31.957 31.165 0.792 RESID 78 (R): H 8.090 8.090 8.521 -0.431 RESID 79 (V): HA 4.552 4.552 4.021 0.531 RESID 79 (V): CA 62.491 62.491 63.027 -0.536 RESID 79 (V): CB 31.697 31.697 31.609 0.088 RESID 79 (V): H 10.154 10.154 8.646 1.508 RESID 80 (T): HA 4.604 4.604 4.711 -0.107 RESID 80 (T): CA 62.781 62.781 61.059 1.722 RESID 80 (T): CB 69.455 69.455 70.219 -0.764 RESID 80 (T): H 9.008 9.008 8.256 0.752 RESID 81 (D): HA 5.777 5.777 5.473 0.304 RESID 81 (D): CA 53.369 53.369 53.901 -0.532 RESID 81 (D): CB 47.963 47.963 45.412 2.551 RESID 81 (D): H 7.196 7.196 7.547 -0.351 RESID 82 (V): HA 5.518 5.518 4.350 1.168 RESID 82 (V): CA 59.651 59.651 61.267 -1.617 RESID 82 (V): CB 36.546 36.546 35.861 0.685 RESID 82 (V): H 9.421 9.421 8.982 0.439 RESID 83 (I): HA 4.460 4.460 4.296 0.164 RESID 83 (I): CA 61.120 61.120 61.642 -0.523 RESID 83 (I): CB 40.865 40.865 38.855 2.010 RESID 83 (I): H 8.866 8.866 8.107 0.759 RESID 84 (I): HA 5.032 5.032 4.428 0.604 RESID 84 (I): CA 58.584 58.584 59.184 -0.600 RESID 84 (I): CB 37.842 37.842 38.352 -0.510 RESID 84 (I): H 8.715 8.715 8.540 0.175 RESID 85 (T): HA 4.403 4.403 4.187 0.216 RESID 85 (T): CA 64.356 64.356 62.763 1.593 RESID 85 (T): CB 69.979 69.979 69.813 0.166 RESID 85 (T): H 11.063 11.063 8.525 2.538 RESID 86 (H): HA 4.702 4.702 4.659 0.043 RESID 86 (H): CB 28.009 28.009 31.291 -3.281 RESID 87 (A): HA 4.349 4.349 4.405 -0.056 RESID 87 (A): CA 51.960 51.960 51.432 0.528 RESID 87 (A): CB 17.679 17.679 18.214 -0.535 RESID 87 (A): H 8.799 8.799 8.382 0.417 RESID 88 (H): HA 5.411 5.411 4.651 0.760 RESID 88 (H): CA 52.906 52.906 54.992 -2.086 RESID 88 (H): CB 36.401 36.401 33.947 2.454 RESID 88 (H): H 6.125 6.125 7.731 -1.606 RESID 89 (A): HA 3.785 3.785 4.093 -0.308 RESID 89 (A): CA 56.391 56.391 54.997 1.394 RESID 89 (A): CB 20.186 20.186 19.346 0.840 RESID 90 (D): HA 2.755 2.755 3.895 -1.140 RESID 90 (D): CA 56.120 56.120 53.687 2.433 RESID 90 (D): CB 34.965 34.965 39.749 -4.784 RESID 90 (D): H 8.595 8.595 8.390 0.205 RESID 91 (R): HA 3.955 3.955 4.589 -0.634 RESID 91 (R): CA 54.973 54.973 56.671 -1.698 RESID 91 (R): CB 33.670 33.670 32.877 0.793 RESID 91 (R): H 6.699 6.699 7.845 -1.146 RESID 92 (I): HA 3.946 3.946 4.516 -0.570 RESID 92 (I): CA 61.175 61.175 60.264 0.911 RESID 92 (I): CB 42.947 42.947 36.912 6.035 RESID 92 (I): H 7.609 7.609 7.779 -0.170 RESID 93 (G): CA 47.620 47.620 47.512 0.108 RESID 93 (G): H 8.290 8.290 7.678 0.612 RESID 94 (G): CA 44.662 44.662 44.123 0.539 RESID 94 (G): H 7.264 7.264 8.155 -0.891 RESID 95 (I): HA 3.922 3.922 3.683 0.239 RESID 95 (I): CA 64.048 64.048 63.523 0.525 RESID 95 (I): CB 38.544 38.544 38.296 0.248 RESID 95 (I): H 8.144 8.144 8.131 0.013 RESID 96 (K): HA 3.937 3.937 4.068 -0.131 RESID 96 (K): CA 61.586 61.586 58.801 2.785 RESID 96 (K): CB 31.783 31.783 31.637 0.146 RESID 96 (K): H 9.235 9.235 8.466 0.769 RESID 97 (T): HA 3.836 3.836 4.663 -0.827 RESID 97 (T): CA 67.649 67.649 63.741 3.908 RESID 97 (T): CB 68.340 68.340 69.014 -0.674 RESID 97 (T): H 7.922 7.922 7.925 -0.003 RESID 98 (L): HA 3.797 3.797 4.329 -0.532 RESID 98 (L): CA 58.337 58.337 56.821 1.516 RESID 98 (L): CB 39.572 39.572 41.503 -1.931 RESID 98 (L): H 7.707 7.707 7.957 -0.250 RESID 99 (K): HA 4.090 4.090 4.378 -0.288 RESID 99 (K): H 8.288 8.288 8.131 0.157 RESID 100 (E): HA 4.091 4.091 4.346 -0.255 RESID 100 (E): CA 59.684 59.684 56.823 2.861 RESID 100 (E): CB 29.818 29.818 30.438 -0.620 RESID 100 (E): H 8.482 8.482 8.032 0.450 RESID 101 (R): HA 4.413 4.413 4.437 -0.024 RESID 101 (R): CA 55.872 55.872 56.706 -0.834 RESID 101 (R): CB 31.812 31.812 31.391 0.421 RESID 101 (R): H 7.492 7.492 7.903 -0.411 RESID 102 (G): CA 46.580 46.580 44.554 2.026 RESID 102 (G): H 7.870 7.870 7.736 0.134 RESID 103 (I): HA 3.591 3.591 4.189 -0.598 RESID 103 (I): CA 61.687 61.687 60.411 1.276 RESID 103 (I): CB 38.605 38.605 38.128 0.477 RESID 103 (I): H 8.077 8.077 8.375 -0.298 RESID 104 (K): HA 3.982 3.982 4.140 -0.158 RESID 104 (K): CA 57.339 57.339 55.957 1.382 RESID 104 (K): CB 33.325 33.325 32.298 1.027 RESID 104 (K): H 7.430 7.430 8.342 -0.912 RESID 105 (A): HA 4.940 4.940 4.778 0.162 RESID 105 (A): CA 49.531 49.531 50.428 -0.897 RESID 105 (A): CB 18.313 18.313 19.186 -0.874 RESID 105 (A): H 8.607 8.607 8.605 0.002 RESID 106 (H): HA 5.099 5.099 4.482 0.617 RESID 106 (H): CA 56.337 56.337 57.049 -0.712 RESID 106 (H): CB 29.845 29.845 30.380 -0.534 RESID 106 (H): H 9.275 9.275 8.218 1.057 RESID 107 (S): HA 4.984 4.984 4.636 0.348 RESID 107 (S): CA 58.758 58.758 57.182 1.576 RESID 107 (S): CB 67.454 67.454 65.230 2.224 RESID 107 (S): H 8.499 8.499 8.227 0.272 RESID 108 (T): HA 4.884 4.884 4.543 0.341 RESID 108 (T): CA 62.078 62.078 60.644 1.434 RESID 108 (T): CB 70.692 70.692 69.965 0.728 RESID 108 (T): H 10.133 10.133 7.960 2.173 RESID 109 (A): HA 4.142 4.142 4.127 0.015 RESID 109 (A): CA 56.112 56.112 54.717 1.395 RESID 109 (A): CB 18.161 18.161 18.552 -0.391 RESID 109 (A): H 9.023 9.023 8.380 0.643 RESID 110 (L): HA 4.214 4.214 4.186 0.028 RESID 110 (L): CA 58.030 58.030 57.042 0.988 RESID 110 (L): CB 41.126 41.126 41.827 -0.701 RESID 110 (L): H 8.186 8.186 7.943 0.243 RESID 111 (T): HA 4.072 4.072 3.908 0.164 RESID 111 (T): CA 66.640 66.640 66.539 0.101 RESID 111 (T): CB 67.838 67.838 68.551 -0.713 RESID 111 (T): H 8.100 8.100 7.683 0.417 RESID 112 (A): HA 3.830 3.830 4.375 -0.545 RESID 112 (A): CA 56.145 56.145 52.762 3.383 RESID 112 (A): CB 17.510 17.510 18.678 -1.168 RESID 112 (A): H 7.431 7.431 7.378 0.053 RESID 113 (E): HA 4.080 4.080 4.487 -0.407 RESID 113 (E): CA 59.571 59.571 58.255 1.316 RESID 113 (E): CB 29.823 29.823 30.941 -1.118 RESID 113 (E): H 7.959 7.959 8.036 -0.077 RESID 114 (L): HA 4.059 4.059 4.297 -0.238 RESID 114 (L): CA 58.025 58.025 56.715 1.310 RESID 114 (L): CB 41.384 41.384 40.101 1.283 RESID 114 (L): H 8.502 8.502 8.033 0.469 RESID 115 (A): HA 4.081 4.081 4.174 -0.093 RESID 115 (A): CA 56.410 56.410 55.208 1.202 RESID 115 (A): CB 18.856 18.856 18.269 0.587 RESID 115 (A): H 8.825 8.825 8.049 0.776 RESID 116 (K): HA 4.341 4.341 4.335 0.006 RESID 116 (K): CA 59.528 59.528 58.750 0.778 RESID 116 (K): CB 32.562 32.562 32.148 0.414 RESID 116 (K): H 7.623 7.623 7.744 -0.121 RESID 117 (K): HA 4.093 4.093 4.069 0.024 RESID 117 (K): CA 59.476 59.476 58.504 0.972 RESID 117 (K): CB 32.736 32.736 31.796 0.940 RESID 117 (K): H 8.064 8.064 7.569 0.495 RESID 118 (N): HA 4.885 4.885 4.733 0.152 RESID 118 (N): CA 53.574 53.574 53.331 0.243 RESID 118 (N): CB 39.801 39.801 39.482 0.319 RESID 118 (N): H 7.952 7.952 7.796 0.156 RESID 119 (G): CA 46.203 46.203 44.788 1.415 RESID 119 (G): H 7.761 7.761 7.349 0.412 RESID 120 (Y): HA 4.813 4.813 4.685 0.128 RESID 120 (Y): CA 57.818 57.818 57.663 0.155 RESID 120 (Y): CB 40.701 40.701 39.142 1.559 RESID 120 (Y): H 8.246 8.246 7.923 0.323 RESID 121 (E): HA 4.141 4.141 4.158 -0.017 RESID 121 (E): CA 57.223 57.223 56.740 0.483 RESID 121 (E): CB 30.552 30.552 30.465 0.087 RESID 121 (E): H 7.984 7.984 8.921 -0.937 RESID 122 (E): HA 4.383 4.383 4.623 -0.240 RESID 122 (E): CA 55.488 55.488 53.794 1.694 RESID 122 (E): CB 31.831 31.831 29.529 2.302 RESID 122 (E): H 8.252 8.252 8.541 -0.289 RESID 123 (P): HA 4.736 4.736 4.389 0.347 RESID 123 (P): CB 31.276 31.276 32.984 -1.708 RESID 124 (L): HA 3.992 3.992 3.997 -0.005 RESID 124 (L): CA 58.045 58.045 56.692 1.353 RESID 124 (L): CB 44.224 44.224 42.086 2.138 RESID 124 (L): H 8.782 8.782 8.333 0.449 RESID 125 (G): CA 47.343 47.343 45.615 1.728 RESID 125 (G): H 7.380 7.380 8.371 -0.991 RESID 126 (D): HA 4.453 4.453 4.860 -0.407 RESID 126 (D): CA 54.623 54.623 52.957 1.666 RESID 126 (D): CB 40.482 40.482 40.662 -0.180 RESID 126 (D): H 9.730 9.730 8.026 1.704 RESID 127 (L): HA 4.394 4.394 4.711 -0.317 RESID 127 (L): CA 54.980 54.980 53.487 1.493 RESID 127 (L): CB 41.331 41.331 44.874 -3.543 RESID 127 (L): H 8.495 8.495 7.486 1.009 RESID 128 (Q): HA 4.523 4.523 4.598 -0.075 RESID 128 (Q): CA 54.631 54.631 55.401 -0.770 RESID 128 (Q): CB 29.933 29.933 30.006 -0.073 RESID 128 (Q): H 7.918 7.918 8.487 -0.569 RESID 129 (T): HA 4.411 4.411 4.163 0.248 RESID 129 (T): CA 68.993 68.993 66.768 2.225 RESID 129 (T): CB 67.810 67.810 68.720 -0.910 RESID 129 (T): H 8.406 8.406 8.156 0.250 RESID 130 (V): HA 5.127 5.127 4.504 0.623 RESID 130 (V): CA 62.323 62.323 60.904 1.419 RESID 130 (V): CB 34.776 34.776 32.010 2.766 RESID 130 (V): H 7.544 7.544 7.879 -0.335 RESID 131 (T): HA 4.699 4.699 4.653 0.046 RESID 131 (T): CB 71.610 71.610 70.755 0.855 RESID 131 (T): H 8.658 8.658 7.852 0.806 RESID 132 (N): HA 5.386 5.386 4.886 0.500 RESID 132 (N): CA 53.824 53.824 52.686 1.138 RESID 132 (N): CB 41.101 41.101 40.638 0.463 RESID 132 (N): H 8.973 8.973 8.457 0.516 RESID 133 (L): HA 4.505 4.505 4.542 -0.037 RESID 133 (L): CA 53.926 53.926 53.320 0.606 RESID 133 (L): CB 45.807 45.807 44.714 1.093 RESID 133 (L): H 9.203 9.203 8.882 0.321 RESID 134 (K): HA 4.791 4.791 4.530 0.261 RESID 134 (K): CA 55.768 55.768 55.130 0.638 RESID 134 (K): CB 35.159 35.159 34.178 0.981 RESID 134 (K): H 8.014 8.014 8.051 -0.037 RESID 135 (F): HA 4.815 4.815 4.776 0.039 RESID 135 (F): CA 55.734 55.734 56.421 -0.687 RESID 135 (F): CB 41.083 41.083 38.325 2.758 RESID 135 (F): H 8.700 8.700 8.643 0.057 RESID 136 (G): CA 47.889 47.889 45.037 2.852 RESID 136 (G): H 8.844 8.844 7.877 0.967 RESID 137 (N): HA 4.710 4.710 4.378 0.332 RESID 137 (N): CB 38.567 38.567 38.424 0.143 RESID 138 (M): HA 5.112 5.112 4.701 0.411 RESID 138 (M): CA 55.276 55.276 53.974 1.302 RESID 138 (M): CB 34.375 34.375 33.656 0.719 RESID 138 (M): H 8.281 8.281 7.837 0.444 RESID 139 (K): HA 4.757 4.757 4.876 -0.119 RESID 139 (K): CB 35.153 35.153 33.110 2.043 RESID 139 (K): H 7.912 7.912 8.576 -0.664 RESID 140 (V): HA 4.673 4.673 4.351 0.322 RESID 140 (V): CB 36.675 36.675 34.636 2.039 RESID 140 (V): H 8.641 8.641 8.566 0.075 RESID 141 (E): HA 5.797 5.797 5.351 0.446 RESID 141 (E): CA 54.443 54.443 54.213 0.230 RESID 141 (E): CB 34.480 34.480 33.165 1.315 RESID 141 (E): H 9.505 9.505 9.033 0.472 RESID 142 (T): HA 5.456 5.456 4.716 0.740 RESID 142 (T): CA 60.767 60.767 61.790 -1.023 RESID 142 (T): CB 69.189 69.189 70.256 -1.067 RESID 142 (T): H 9.574 9.574 8.246 1.328 RESID 143 (F): HA 6.015 6.015 4.807 1.208 RESID 143 (F): CA 54.928 54.928 58.023 -3.095 RESID 143 (F): CB 43.210 43.210 41.942 1.268 RESID 143 (F): H 8.716 8.716 7.810 0.906 RESID 144 (Y): HA 5.259 5.259 4.762 0.497 RESID 144 (Y): CA 53.578 53.578 52.869 0.709 RESID 144 (Y): CB 38.782 38.782 38.591 0.191 RESID 144 (Y): H 8.822 8.822 8.287 0.535 RESID 145 (P): HA 3.721 3.721 3.827 -0.106 RESID 145 (P): CA 62.689 62.689 62.773 -0.084 RESID 145 (P): CB 32.733 32.733 32.089 0.644 RESID 146 (G): CA 43.650 43.650 43.817 -0.167 RESID 147 (K): HA 4.046 4.046 4.392 -0.346 RESID 147 (K): CA 56.338 56.338 56.523 -0.185 RESID 147 (K): CB 34.464 34.464 33.136 1.328 RESID 147 (K): H 7.888 7.888 8.159 -0.271 RESID 148 (G): CA 47.784 47.784 46.586 1.198 RESID 148 (G): H 7.902 7.902 8.227 -0.325 RESID 149 (H): HA 3.054 3.054 3.695 -0.641 RESID 149 (H): CA 59.464 59.464 57.895 1.569 RESID 149 (H): CB 27.613 27.613 30.475 -2.862 RESID 149 (H): H 6.713 6.713 7.691 -0.978 RESID 150 (T): HA 4.663 4.663 4.707 -0.044 RESID 150 (T): CB 73.401 73.401 71.147 2.254 RESID 150 (T): H 7.394 7.394 7.097 0.297 RESID 151 (E): HA 3.529 3.529 4.405 -0.876 RESID 151 (E): CA 58.556 58.556 58.238 0.318 RESID 151 (E): CB 30.848 30.848 30.154 0.694 RESID 151 (E): H 9.758 9.758 8.698 1.060 RESID 152 (D): HA 4.467 4.467 4.673 -0.206 RESID 152 (D): CA 53.927 53.927 53.142 0.785 RESID 152 (D): CB 42.095 42.095 42.652 -0.557 RESID 152 (D): H 9.582 9.582 7.715 1.867 RESID 153 (N): HA 4.685 4.685 4.756 -0.071 RESID 153 (N): CB 39.479 39.479 38.911 0.568 RESID 153 (N): H 6.489 6.489 7.971 -1.482 RESID 154 (I): HA 5.409 5.409 4.850 0.559 RESID 154 (I): CA 60.070 60.070 59.154 0.916 RESID 154 (I): CB 42.288 42.288 42.579 -0.291 RESID 154 (I): H 8.274 8.274 7.971 0.303 RESID 155 (V): HA 5.109 5.109 4.734 0.375 RESID 155 (V): CA 59.161 59.161 59.967 -0.806 RESID 155 (V): CB 33.993 33.993 34.391 -0.398 RESID 155 (V): H 9.170 9.170 8.507 0.663 RESID 156 (V): HA 5.128 5.128 4.280 0.848 RESID 156 (V): CA 61.281 61.281 62.817 -1.536 RESID 156 (V): CB 35.034 35.034 32.438 2.596 RESID 156 (V): H 7.945 7.945 8.089 -0.144 RESID 157 (W): HA 5.538 5.538 5.244 0.294 RESID 157 (W): CA 54.631 54.631 55.508 -0.877 RESID 157 (W): CB 34.499 34.499 32.973 1.526 RESID 157 (W): H 10.210 10.210 9.388 0.822 RESID 158 (L): HA 5.175 5.175 4.665 0.510 RESID 158 (L): CA 50.707 50.707 51.235 -0.528 RESID 158 (L): CB 41.517 41.517 43.455 -1.938 RESID 158 (L): H 7.972 7.972 8.259 -0.287 RESID 159 (P): HA 3.677 3.677 4.159 -0.482 RESID 159 (P): CA 64.344 64.344 63.727 0.617 RESID 159 (P): CB 32.898 32.898 31.875 1.023 RESID 160 (Q): HA 3.935 3.935 3.886 0.049 RESID 160 (Q): CA 57.495 57.495 57.087 0.407 RESID 160 (Q): CB 28.617 28.617 28.759 -0.142 RESID 160 (Q): H 8.800 8.800 8.153 0.647 RESID 161 (Y): HA 4.698 4.698 4.556 0.142 RESID 161 (Y): CB 42.442 42.442 38.878 3.564 RESID 161 (Y): H 6.788 6.788 7.268 -0.480 RESID 162 (N): HA 3.369 3.369 3.662 -0.293 RESID 162 (N): CA 55.070 55.070 54.373 0.697 RESID 162 (N): CB 36.210 36.210 37.029 -0.819 RESID 162 (N): H 7.515 7.515 8.022 -0.507 RESID 163 (I): HA 4.525 4.525 4.452 0.073 RESID 163 (I): CA 60.702 60.702 61.167 -0.465 RESID 163 (I): CB 41.734 41.734 39.032 2.702 RESID 163 (I): H 6.222 6.222 7.249 -1.027 RESID 164 (L): HA 5.318 5.318 5.418 -0.100 RESID 164 (L): CA 52.946 52.946 53.083 -0.137 RESID 164 (L): CB 46.438 46.438 46.485 -0.047 RESID 164 (L): H 8.891 8.891 9.211 -0.320 RESID 165 (V): HA 4.307 4.307 4.588 -0.281 RESID 165 (V): CA 62.304 62.304 61.502 0.802 RESID 165 (V): CB 30.070 30.070 31.290 -1.220 RESID 165 (V): H 10.410 10.410 8.765 1.645 RESID 166 (G): CA 46.043 46.043 46.287 -0.244 RESID 166 (G): H 8.498 8.498 8.595 -0.097 RESID 167 (G): CA 45.572 45.572 44.594 0.978 RESID 167 (G): H 7.850 7.850 8.116 -0.266 RESID 168 (C): HA 4.390 4.390 4.053 0.337 RESID 168 (C): CA 62.028 62.028 61.842 0.186 RESID 168 (C): CB 27.570 27.570 25.754 1.816 RESID 168 (C): H 8.294 8.294 8.574 -0.280 RESID 169 (L): HA 3.938 3.938 4.250 -0.312 RESID 169 (L): CA 56.617 56.617 57.704 -1.087 RESID 169 (L): CB 44.233 44.233 42.450 1.783 RESID 169 (L): H 6.691 6.691 8.018 -1.327 RESID 170 (V): HA 4.458 4.458 4.159 0.299 RESID 170 (V): CA 60.979 60.979 62.468 -1.489 RESID 170 (V): CB 34.100 34.100 31.829 2.271 RESID 170 (V): H 7.590 7.590 7.481 0.109 RESID 171 (K): H 8.497 8.497 8.134 0.363 RESID 172 (S): HA 4.545 4.545 4.773 -0.228 RESID 172 (S): CA 58.000 58.000 56.245 1.755 RESID 172 (S): CB 64.511 64.511 66.011 -1.500 RESID 172 (S): H 8.291 8.291 8.398 -0.107 RESID 173 (T): HA 3.161 3.161 4.142 -0.981 RESID 173 (T): CA 65.228 65.228 63.503 1.725 RESID 173 (T): CB 68.382 68.382 69.062 -0.680 RESID 173 (T): H 8.340 8.340 8.677 -0.337 RESID 174 (S): HA 4.307 4.307 4.143 0.164 RESID 174 (S): CA 59.126 59.126 58.760 0.366 RESID 174 (S): CB 63.675 63.675 63.232 0.443 RESID 174 (S): H 7.940 7.940 9.073 -1.133 RESID 175 (A): HA 4.521 4.521 4.535 -0.014 RESID 175 (A): CA 52.975 52.975 51.459 1.516 RESID 175 (A): CB 19.955 19.955 20.869 -0.913 RESID 175 (A): H 7.733 7.733 7.453 0.280 RESID 176 (K): HA 4.581 4.581 4.453 0.128 RESID 176 (K): CA 55.233 55.233 56.099 -0.866 RESID 176 (K): CB 33.382 33.382 32.776 0.606 RESID 176 (K): H 8.903 8.903 8.690 0.213 RESID 177 (D): HA 4.684 4.684 4.620 0.064 RESID 177 (D): CB 43.202 43.202 41.550 1.651 RESID 177 (D): H 7.858 7.858 7.453 0.405 RESID 178 (L): HA 3.985 3.985 4.055 -0.070 RESID 178 (L): CA 56.328 56.328 56.136 0.192 RESID 178 (L): CB 42.563 42.563 41.648 0.915 RESID 178 (L): H 8.430 8.430 8.335 0.095 RESID 179 (G): CA 45.711 45.711 44.733 0.977 RESID 179 (G): H 8.880 8.880 8.015 0.865 RESID 180 (N): HA 4.772 4.772 5.015 -0.243 RESID 180 (N): CA 54.360 54.360 52.222 2.138 RESID 180 (N): CB 38.302 38.302 39.212 -0.910 RESID 181 (V): HA 4.706 4.706 4.470 0.236 RESID 181 (V): CB 31.764 31.764 31.215 0.549 RESID 181 (V): H 8.776 8.776 8.674 0.102 RESID 182 (A): HA 4.138 4.138 4.163 -0.025 RESID 182 (A): CA 56.081 56.081 54.373 1.708 RESID 182 (A): CB 18.661 18.661 18.967 -0.306 RESID 182 (A): H 8.170 8.170 8.181 -0.011 RESID 183 (D): HA 4.941 4.941 4.686 0.255 RESID 183 (D): CA 53.039 53.039 53.300 -0.261 RESID 183 (D): CB 42.226 42.226 41.802 0.424 RESID 183 (D): H 7.837 7.837 8.480 -0.643 RESID 184 (A): HA 4.356 4.356 4.164 0.192 RESID 184 (A): CA 51.689 51.689 50.457 1.232 RESID 184 (A): CB 22.565 22.565 21.466 1.099 RESID 184 (A): H 6.954 6.954 6.902 0.052 RESID 185 (Y): HA 4.599 4.599 4.736 -0.137 RESID 185 (Y): CA 57.120 57.120 56.937 0.183 RESID 185 (Y): CB 38.673 38.673 37.480 1.193 RESID 185 (Y): H 8.883 8.883 8.584 0.299 RESID 186 (V): HA 4.099 4.099 3.975 0.124 RESID 186 (V): CA 67.481 67.481 65.752 1.729 RESID 186 (V): CB 31.929 31.929 31.576 0.353 RESID 186 (V): H 8.659 8.659 8.416 0.243 RESID 187 (N): HA 4.780 4.780 4.582 0.198 RESID 187 (N): CA 55.924 55.924 55.820 0.104 RESID 187 (N): CB 38.271 38.271 38.628 -0.357 RESID 187 (N): H 8.861 8.861 8.568 0.293 RESID 188 (E): HA 4.504 4.504 4.561 -0.057 RESID 188 (E): CA 58.248 58.248 56.337 1.911 RESID 188 (E): CB 31.277 31.277 30.435 0.842 RESID 188 (E): H 7.894 7.894 8.213 -0.319 RESID 189 (W): HA 4.717 4.717 4.540 0.177 RESID 189 (W): CB 31.079 31.079 29.405 1.674 RESID 189 (W): H 7.922 7.922 8.701 -0.779 RESID 190 (S): HA 4.002 4.002 4.215 -0.213 RESID 190 (S): CA 62.411 62.411 61.828 0.583 RESID 190 (S): CB 62.212 62.212 62.449 -0.237 RESID 190 (S): H 8.582 8.582 8.230 0.352 RESID 191 (T): HA 4.016 4.016 4.184 -0.168 RESID 191 (T): CA 66.619 66.619 66.294 0.325 RESID 191 (T): CB 68.763 68.763 68.597 0.167 RESID 191 (T): H 7.603 7.603 8.258 -0.655 RESID 192 (S): HA 4.230 4.230 4.421 -0.191 RESID 192 (S): CA 62.522 62.522 60.657 1.865 RESID 192 (S): CB 62.300 62.300 63.254 -0.954 RESID 192 (S): H 8.461 8.461 7.820 0.641 RESID 193 (I): HA 3.731 3.731 3.905 -0.174 RESID 193 (I): CA 64.669 64.669 63.734 0.935 RESID 193 (I): CB 36.122 36.122 36.775 -0.653 RESID 193 (I): H 8.164 8.164 8.541 -0.377 RESID 194 (E): HA 4.049 4.049 4.025 0.024 RESID 194 (E): CA 60.830 60.830 59.656 1.174 RESID 194 (E): CB 29.302 29.302 28.940 0.362 RESID 194 (E): H 8.631 8.631 7.945 0.686 RESID 195 (N): HA 4.542 4.542 4.670 -0.128 RESID 195 (N): CA 55.906 55.906 55.477 0.429 RESID 195 (N): CB 37.672 37.672 38.446 -0.774 RESID 195 (N): H 8.655 8.655 7.728 0.927 RESID 196 (V): HA 3.591 3.591 4.068 -0.477 RESID 196 (V): CA 67.745 67.745 64.847 2.898 RESID 196 (V): CB 31.762 31.762 31.756 0.006 RESID 196 (V): H 7.733 7.733 8.027 -0.294 RESID 197 (L): HA 4.000 4.000 4.759 -0.759 RESID 197 (L): CA 57.727 57.727 55.685 2.042 RESID 197 (L): CB 42.667 42.667 42.358 0.309 RESID 197 (L): H 8.166 8.166 7.098 1.068 RESID 198 (K): HA 3.946 3.946 4.342 -0.396 RESID 198 (K): CA 58.239 58.239 57.799 0.440 RESID 198 (K): CB 33.405 33.405 32.667 0.738 RESID 198 (K): H 8.015 8.015 7.734 0.281 RESID 199 (R): HA 3.613 3.613 4.412 -0.799 RESID 199 (R): CA 58.809 58.809 57.598 1.211 RESID 199 (R): CB 30.691 30.691 32.698 -2.007 RESID 199 (R): H 7.088 7.088 7.679 -0.591 RESID 200 (Y): HA 4.414 4.414 4.342 0.072 RESID 200 (Y): CA 55.158 55.158 56.066 -0.908 RESID 200 (Y): CB 36.936 36.936 35.847 1.089 RESID 200 (Y): H 7.236 7.236 7.722 -0.486 RESID 201 (R): HA 4.256 4.256 4.153 0.103 RESID 201 (R): CA 57.356 57.356 58.032 -0.676 RESID 201 (R): CB 30.966 30.966 30.603 0.363 RESID 201 (R): H 7.847 7.847 7.341 0.506 RESID 202 (N): HA 4.965 4.965 4.546 0.419 RESID 202 (N): CA 52.781 52.781 53.991 -1.210 RESID 202 (N): CB 38.880 38.880 37.803 1.077 RESID 202 (N): H 8.518 8.518 8.308 0.210 RESID 203 (I): HA 4.075 4.075 4.630 -0.555 RESID 203 (I): CA 63.082 63.082 60.820 2.262 RESID 203 (I): CB 41.373 41.373 41.156 0.218 RESID 203 (I): H 8.216 8.216 7.884 0.332 RESID 204 (N): HA 5.117 5.117 4.654 0.463 RESID 204 (N): CA 54.624 54.624 54.858 -0.234 RESID 204 (N): CB 40.022 40.022 40.048 -0.026 RESID 204 (N): H 9.379 9.379 9.033 0.346 RESID 205 (A): HA 4.989 4.989 4.702 0.287 RESID 205 (A): CA 51.751 51.751 52.036 -0.285 RESID 205 (A): CB 22.065 22.065 21.626 0.439 RESID 205 (A): H 7.410 7.410 7.524 -0.114 RESID 206 (V): HA 5.295 5.295 4.920 0.375 RESID 206 (V): CA 60.433 60.433 61.240 -0.807 RESID 206 (V): CB 34.781 34.781 34.372 0.409 RESID 206 (V): H 8.749 8.749 8.482 0.267 RESID 207 (V): HA 4.614 4.614 4.526 0.088 RESID 207 (V): CB 34.005 34.005 32.125 1.880 RESID 207 (V): H 8.957 8.957 9.034 -0.077 RESID 208 (P): HA 4.833 4.833 4.772 0.061 RESID 208 (P): CA 62.246 62.246 62.599 -0.353 RESID 208 (P): CB 32.790 32.790 32.806 -0.016 RESID 209 (G): CA 47.562 47.562 45.187 2.375 RESID 209 (G): H 7.194 7.194 8.274 -1.080 RESID 210 (H): HA 4.567 4.567 4.654 -0.087 RESID 210 (H): CA 55.305 55.305 55.702 -0.397 RESID 210 (H): CB 31.061 31.061 33.042 -1.981 RESID 210 (H): H 7.725 7.725 7.260 0.465 RESID 211 (G): CA 44.100 44.100 45.445 -1.345 RESID 211 (G): H 9.240 9.240 8.424 0.816 RESID 212 (E): HA 4.255 4.255 4.555 -0.300 RESID 212 (E): CA 57.416 57.416 54.664 2.752 RESID 212 (E): CB 30.621 30.621 32.612 -1.991 RESID 212 (E): H 8.272 8.272 8.134 0.138 RESID 213 (V): HA 3.916 3.916 4.332 -0.416 RESID 213 (V): CA 64.124 64.124 61.964 2.160 RESID 213 (V): CB 32.553 32.553 32.411 0.142 RESID 213 (V): H 8.336 8.336 8.253 0.083 RESID 214 (G): CA 46.137 46.137 45.387 0.750 RESID 214 (G): H 8.127 8.127 8.929 -0.802 RESID 215 (D): HA 4.916 4.916 4.878 0.038 RESID 215 (D): CA 52.956 52.956 53.806 -0.850 RESID 215 (D): CB 41.904 41.904 44.852 -2.948 RESID 215 (D): H 8.396 8.396 7.896 0.500 RESID 216 (K): HA 3.964 3.964 4.138 -0.174 RESID 216 (K): CA 60.209 60.209 58.945 1.264 RESID 216 (K): CB 32.629 32.629 31.894 0.735 RESID 216 (K): H 8.658 8.658 8.854 -0.196 RESID 217 (G): CA 47.400 47.400 46.644 0.756 RESID 217 (G): H 9.270 9.270 8.495 0.775 RESID 218 (L): HA 4.278 4.278 4.138 0.140 RESID 218 (L): CA 59.919 59.919 57.399 2.520 RESID 218 (L): CB 41.844 41.844 41.717 0.128 RESID 218 (L): H 8.500 8.500 7.746 0.754 RESID 219 (L): HA 4.052 4.052 4.227 -0.175 RESID 219 (L): CA 60.061 60.061 57.435 2.626 RESID 219 (L): CB 40.768 40.768 41.124 -0.356 RESID 219 (L): H 8.055 8.055 8.181 -0.126 RESID 220 (L): HA 4.098 4.098 4.142 -0.044 RESID 220 (L): CA 58.225 58.225 57.465 0.760 RESID 220 (L): CB 40.447 40.447 41.245 -0.798 RESID 220 (L): H 6.978 6.978 7.648 -0.670 RESID 221 (H): HA 4.525 4.525 4.553 -0.028 RESID 221 (H): CA 58.983 58.983 58.490 0.493 RESID 221 (H): CB 30.038 30.038 30.202 -0.164 RESID 221 (H): H 8.833 8.833 7.786 1.047 RESID 222 (T): HA 4.457 4.457 3.814 0.642 RESID 222 (T): CA 68.959 68.959 67.457 1.502 RESID 222 (T): CB 68.872 68.872 68.799 0.073 RESID 222 (T): H 7.693 7.693 7.796 -0.103 RESID 223 (L): HA 3.916 3.916 4.079 -0.163 RESID 223 (L): CA 58.587 58.587 57.556 1.031 RESID 223 (L): CB 41.673 41.673 41.512 0.161 RESID 223 (L): H 7.479 7.479 7.643 -0.164 RESID 224 (D): HA 4.359 4.359 4.610 -0.251 RESID 224 (D): CA 57.672 57.672 55.581 2.091 RESID 224 (D): CB 40.495 40.495 41.622 -1.127 RESID 224 (D): H 7.707 7.707 8.020 -0.313 RESID 225 (L): HA 3.991 3.991 4.452 -0.461 RESID 225 (L): CA 56.484 56.484 55.500 0.984 RESID 225 (L): CB 42.498 42.498 43.320 -0.822 RESID 225 (L): H 7.405 7.405 7.629 -0.224 RESID 226 (L): HA 4.055 4.055 4.196 -0.141 RESID 226 (L): CA 55.487 55.487 56.218 -0.731 RESID 226 (L): CB 43.958 43.958 41.238 2.720 RESID 226 (L): H 7.078 7.078 8.135 -1.057 N HA C CA CB H RESID 4 (V): ----- 0.230 ----- -1.282 0.514 -0.290 RESID 5 (E): ----- -0.184 ----- 1.018 -1.360 0.076 RESID 6 (K): ----- 0.047 ----- 0.006 0.598 -0.078 RESID 7 (T): ----- 0.179 ----- -0.515 1.094 -0.005 RESID 8 (V): ----- 0.650 ----- -0.574 2.114 0.630 RESID 9 (I): ----- 0.128 ----- -0.055 1.828 0.839 RESID 10 (K): ----- 0.299 ----- -0.058 3.649 0.144 RESID 11 (N): ----- 0.316 ----- -0.928 -1.060 0.368 RESID 12 (E): ----- 0.132 ----- 1.469 0.668 0.144 RESID 13 (T): ----- 0.196 ----- -1.406 0.556 -0.419 RESID 14 (G): ----- ----- ----- 1.073 ----- -0.561 RESID 15 (T): ----- -0.073 ----- -3.220 0.590 0.266 RESID 16 (I): ----- 0.399 ----- 0.739 2.314 -0.435 RESID 17 (S): ----- 0.152 ----- -0.086 1.333 0.675 RESID 18 (I): ----- 0.962 ----- -0.551 0.834 0.840 RESID 19 (S): ----- 0.927 ----- 0.164 1.593 1.156 RESID 20 (Q): ----- -0.227 ----- 2.920 2.033 -0.167 RESID 21 (L): ----- 0.583 ----- -0.254 0.781 0.194 RESID 22 (N): ----- -0.129 ----- -0.187 0.124 0.888 RESID 23 (K): ----- -0.679 ----- 3.819 -1.234 ----- RESID 24 (N): ----- 0.235 ----- 1.333 -0.061 0.462 RESID 25 (V): ----- -0.425 ----- 1.412 -0.653 0.017 RESID 26 (W): ----- -0.067 ----- 0.302 -2.028 0.120 RESID 27 (V): ----- 0.221 ----- 0.404 1.795 1.288 RESID 28 (H): ----- 0.880 ----- -1.088 3.666 -0.211 RESID 29 (T): ----- 1.257 ----- 0.062 3.113 0.540 RESID 30 (E): ----- 1.401 ----- -1.437 3.341 0.577 RESID 31 (L): ----- 0.146 ----- ----- 0.393 0.722 RESID 32 (G): ----- ----- ----- -1.170 ----- -0.620 RESID 33 (S): ----- 0.013 ----- -0.777 0.135 -0.266 RESID 34 (F): ----- -0.084 ----- ----- 0.007 -0.418 RESID 35 (N): ----- 0.086 ----- 0.346 0.866 ----- RESID 36 (G): ----- ----- ----- 0.691 ----- -0.049 RESID 37 (E): ----- 0.099 ----- 0.148 -0.593 0.154 RESID 38 (A): ----- 0.627 ----- -1.238 -0.138 -0.141 RESID 39 (V): ----- 0.458 ----- 0.603 2.566 0.606 RESID 40 (P): ----- 0.704 ----- -0.092 1.299 ----- RESID 41 (S): ----- -0.199 ----- ----- 0.143 -0.199 RESID 42 (N): ----- 1.791 ----- -1.405 3.655 0.594 RESID 43 (G): ----- ----- ----- -0.395 ----- 0.683 RESID 44 (L): ----- 0.668 ----- -2.154 3.567 1.055 RESID 45 (V): ----- -0.294 ----- 1.328 1.812 0.912 RESID 46 (L): ----- 0.446 ----- -0.595 0.233 0.614 RESID 47 (N): ----- -0.145 ----- ----- -0.123 0.360 RESID 48 (T): ----- 0.541 ----- -0.160 0.473 -0.454 RESID 49 (S): ----- -0.273 ----- 1.358 -0.682 ----- RESID 50 (K): ----- 0.299 ----- ----- 0.359 0.373 RESID 51 (G): ----- ----- ----- -0.251 ----- -0.342 RESID 52 (L): ----- 0.664 ----- -1.432 0.809 0.927 RESID 53 (V): ----- -0.069 ----- -0.300 -0.115 0.992 RESID 54 (L): ----- 0.503 ----- -0.728 -1.001 0.695 RESID 55 (V): ----- 0.365 ----- 0.996 0.462 0.667 RESID 56 (D): ----- 0.545 ----- ----- 0.898 0.635 RESID 57 (S): ----- 0.053 ----- -3.430 1.808 -0.351 RESID 58 (S): ----- -0.177 ----- 0.448 -0.093 -0.551 RESID 59 (W): ----- -0.448 ----- -0.856 1.679 -1.166 RESID 60 (D): ----- -0.484 ----- -0.119 -1.469 -0.690 RESID 61 (D): ----- 0.301 ----- 1.709 1.867 -0.102 RESID 62 (K): ----- 0.000 ----- 1.332 0.165 -0.106 RESID 63 (L): ----- 0.011 ----- 0.657 2.013 1.664 RESID 64 (T): ----- 0.395 ----- 1.890 0.585 -0.576 RESID 65 (K): ----- -0.190 ----- 1.622 0.467 0.451 RESID 66 (E): ----- -0.073 ----- ----- 0.521 -0.173 RESID 67 (L): ----- -0.252 ----- 2.108 -0.771 1.234 RESID 68 (I): ----- -0.822 ----- 2.254 -0.667 0.431 RESID 69 (E): ----- -0.237 ----- 2.418 0.272 -0.112 RESID 70 (M): ----- -0.762 ----- 2.858 -1.173 0.694 RESID 71 (V): ----- -0.219 ----- -0.649 -0.243 0.911 RESID 72 (E): ----- 0.077 ----- 2.129 -0.066 0.801 RESID 74 (K): ----- -0.150 ----- 0.167 -0.749 -0.128 RESID 75 (F): ----- 0.058 ----- -0.068 -0.173 0.234 RESID 76 (Q): ----- 0.054 ----- -0.468 -0.266 -0.681 RESID 77 (K): ----- -0.059 ----- 0.499 2.949 -0.140 RESID 78 (R): ----- -0.131 ----- -0.797 0.792 -0.431 RESID 79 (V): ----- 0.531 ----- -0.536 0.088 1.508 RESID 80 (T): ----- -0.107 ----- 1.722 -0.764 0.752 RESID 81 (D): ----- 0.304 ----- -0.532 2.551 -0.351 RESID 82 (V): ----- 1.168 ----- -1.617 0.685 0.439 RESID 83 (I): ----- 0.164 ----- -0.523 2.010 0.759 RESID 84 (I): ----- 0.604 ----- -0.600 -0.510 0.175 RESID 85 (T): ----- 0.216 ----- 1.593 0.166 2.538 RESID 86 (H): ----- 0.043 ----- ----- -3.281 ----- RESID 87 (A): ----- -0.056 ----- 0.528 -0.535 0.417 RESID 88 (H): ----- 0.760 ----- -2.086 2.454 -1.606 RESID 89 (A): ----- -0.308 ----- 1.394 0.840 ----- RESID 90 (D): ----- -1.140 ----- 2.433 -4.784 0.205 RESID 91 (R): ----- -0.634 ----- -1.698 0.793 -1.146 RESID 92 (I): ----- -0.570 ----- 0.911 6.035 -0.170 RESID 93 (G): ----- ----- ----- 0.108 ----- 0.612 RESID 94 (G): ----- ----- ----- 0.539 ----- -0.891 RESID 95 (I): ----- 0.239 ----- 0.525 0.248 0.013 RESID 96 (K): ----- -0.131 ----- 2.785 0.146 0.769 RESID 97 (T): ----- -0.827 ----- 3.908 -0.674 -0.003 RESID 98 (L): ----- -0.532 ----- 1.516 -1.931 -0.250 RESID 99 (K): ----- -0.288 ----- ----- ----- 0.157 RESID 100 (E): ----- -0.255 ----- 2.861 -0.620 0.450 RESID 101 (R): ----- -0.024 ----- -0.834 0.421 -0.411 RESID 102 (G): ----- ----- ----- 2.026 ----- 0.134 RESID 103 (I): ----- -0.598 ----- 1.276 0.477 -0.298 RESID 104 (K): ----- -0.158 ----- 1.382 1.027 -0.912 RESID 105 (A): ----- 0.162 ----- -0.897 -0.874 0.002 RESID 106 (H): ----- 0.617 ----- -0.712 -0.534 1.057 RESID 107 (S): ----- 0.348 ----- 1.576 2.224 0.272 RESID 108 (T): ----- 0.341 ----- 1.434 0.728 2.173 RESID 109 (A): ----- 0.015 ----- 1.395 -0.391 0.643 RESID 110 (L): ----- 0.028 ----- 0.988 -0.701 0.243 RESID 111 (T): ----- 0.164 ----- 0.101 -0.713 0.417 RESID 112 (A): ----- -0.545 ----- 3.383 -1.168 0.053 RESID 113 (E): ----- -0.407 ----- 1.316 -1.118 -0.077 RESID 114 (L): ----- -0.238 ----- 1.310 1.283 0.469 RESID 115 (A): ----- -0.093 ----- 1.202 0.587 0.776 RESID 116 (K): ----- 0.006 ----- 0.778 0.414 -0.121 RESID 117 (K): ----- 0.024 ----- 0.972 0.940 0.495 RESID 118 (N): ----- 0.152 ----- 0.243 0.319 0.156 RESID 119 (G): ----- ----- ----- 1.415 ----- 0.412 RESID 120 (Y): ----- 0.128 ----- 0.155 1.559 0.323 RESID 121 (E): ----- -0.017 ----- 0.483 0.087 -0.937 RESID 122 (E): ----- -0.240 ----- 1.694 2.302 -0.289 RESID 123 (P): ----- 0.347 ----- ----- -1.708 ----- RESID 124 (L): ----- -0.005 ----- 1.353 2.138 0.449 RESID 125 (G): ----- ----- ----- 1.728 ----- -0.991 RESID 126 (D): ----- -0.407 ----- 1.666 -0.180 1.704 RESID 127 (L): ----- -0.317 ----- 1.493 -3.543 1.009 RESID 128 (Q): ----- -0.075 ----- -0.770 -0.073 -0.569 RESID 129 (T): ----- 0.248 ----- 2.225 -0.910 0.250 RESID 130 (V): ----- 0.623 ----- 1.419 2.766 -0.335 RESID 131 (T): ----- 0.046 ----- ----- 0.855 0.806 RESID 132 (N): ----- 0.500 ----- 1.138 0.463 0.516 RESID 133 (L): ----- -0.037 ----- 0.606 1.093 0.321 RESID 134 (K): ----- 0.261 ----- 0.638 0.981 -0.037 RESID 135 (F): ----- 0.039 ----- -0.687 2.758 0.057 RESID 136 (G): ----- ----- ----- 2.852 ----- 0.967 RESID 137 (N): ----- 0.332 ----- ----- 0.143 ----- RESID 138 (M): ----- 0.411 ----- 1.302 0.719 0.444 RESID 139 (K): ----- -0.119 ----- ----- 2.043 -0.664 RESID 140 (V): ----- 0.322 ----- ----- 2.039 0.075 RESID 141 (E): ----- 0.446 ----- 0.230 1.315 0.472 RESID 142 (T): ----- 0.740 ----- -1.023 -1.067 1.328 RESID 143 (F): ----- 1.208 ----- -3.095 1.268 0.906 RESID 144 (Y): ----- 0.497 ----- 0.709 0.191 0.535 RESID 145 (P): ----- -0.106 ----- -0.084 0.644 ----- RESID 146 (G): ----- ----- ----- -0.167 ----- ----- RESID 147 (K): ----- -0.346 ----- -0.185 1.328 -0.271 RESID 148 (G): ----- ----- ----- 1.198 ----- -0.325 RESID 149 (H): ----- -0.641 ----- 1.569 -2.862 -0.978 RESID 150 (T): ----- -0.044 ----- ----- 2.254 0.297 RESID 151 (E): ----- -0.876 ----- 0.318 0.694 1.060 RESID 152 (D): ----- -0.206 ----- 0.785 -0.557 1.867 RESID 153 (N): ----- -0.071 ----- ----- 0.568 -1.482 RESID 154 (I): ----- 0.559 ----- 0.916 -0.291 0.303 RESID 155 (V): ----- 0.375 ----- -0.806 -0.398 0.663 RESID 156 (V): ----- 0.848 ----- -1.536 2.596 -0.144 RESID 157 (W): ----- 0.294 ----- -0.877 1.526 0.822 RESID 158 (L): ----- 0.510 ----- -0.528 -1.938 -0.287 RESID 159 (P): ----- -0.482 ----- 0.617 1.023 ----- RESID 160 (Q): ----- 0.049 ----- 0.407 -0.142 0.647 RESID 161 (Y): ----- 0.142 ----- ----- 3.564 -0.480 RESID 162 (N): ----- -0.293 ----- 0.697 -0.819 -0.507 RESID 163 (I): ----- 0.073 ----- -0.465 2.702 -1.027 RESID 164 (L): ----- -0.100 ----- -0.137 -0.047 -0.320 RESID 165 (V): ----- -0.281 ----- 0.802 -1.220 1.645 RESID 166 (G): ----- ----- ----- -0.244 ----- -0.097 RESID 167 (G): ----- ----- ----- 0.978 ----- -0.266 RESID 168 (C): ----- 0.337 ----- 0.186 1.816 -0.280 RESID 169 (L): ----- -0.312 ----- -1.087 1.783 -1.327 RESID 170 (V): ----- 0.299 ----- -1.489 2.271 0.109 RESID 171 (K): ----- ----- ----- ----- ----- 0.363 RESID 172 (S): ----- -0.228 ----- 1.755 -1.500 -0.107 RESID 173 (T): ----- -0.981 ----- 1.725 -0.680 -0.337 RESID 174 (S): ----- 0.164 ----- 0.366 0.443 -1.133 RESID 175 (A): ----- -0.014 ----- 1.516 -0.913 0.280 RESID 176 (K): ----- 0.128 ----- -0.866 0.606 0.213 RESID 177 (D): ----- 0.064 ----- ----- 1.651 0.405 RESID 178 (L): ----- -0.070 ----- 0.192 0.915 0.095 RESID 179 (G): ----- ----- ----- 0.977 ----- 0.865 RESID 180 (N): ----- -0.243 ----- 2.138 -0.910 ----- RESID 181 (V): ----- 0.236 ----- ----- 0.549 0.102 RESID 182 (A): ----- -0.025 ----- 1.708 -0.306 -0.011 RESID 183 (D): ----- 0.255 ----- -0.261 0.424 -0.643 RESID 184 (A): ----- 0.192 ----- 1.232 1.099 0.052 RESID 185 (Y): ----- -0.137 ----- 0.183 1.193 0.299 RESID 186 (V): ----- 0.124 ----- 1.729 0.353 0.243 RESID 187 (N): ----- 0.198 ----- 0.104 -0.357 0.293 RESID 188 (E): ----- -0.057 ----- 1.911 0.842 -0.319 RESID 189 (W): ----- 0.177 ----- ----- 1.674 -0.779 RESID 190 (S): ----- -0.213 ----- 0.583 -0.237 0.352 RESID 191 (T): ----- -0.168 ----- 0.325 0.167 -0.655 RESID 192 (S): ----- -0.191 ----- 1.865 -0.954 0.641 RESID 193 (I): ----- -0.174 ----- 0.935 -0.653 -0.377 RESID 194 (E): ----- 0.024 ----- 1.174 0.362 0.686 RESID 195 (N): ----- -0.128 ----- 0.429 -0.774 0.927 RESID 196 (V): ----- -0.477 ----- 2.898 0.006 -0.294 RESID 197 (L): ----- -0.759 ----- 2.042 0.309 1.068 RESID 198 (K): ----- -0.396 ----- 0.440 0.738 0.281 RESID 199 (R): ----- -0.799 ----- 1.211 -2.007 -0.591 RESID 200 (Y): ----- 0.072 ----- -0.908 1.089 -0.486 RESID 201 (R): ----- 0.103 ----- -0.676 0.363 0.506 RESID 202 (N): ----- 0.419 ----- -1.210 1.077 0.210 RESID 203 (I): ----- -0.555 ----- 2.262 0.218 0.332 RESID 204 (N): ----- 0.463 ----- -0.234 -0.026 0.346 RESID 205 (A): ----- 0.287 ----- -0.285 0.439 -0.114 RESID 206 (V): ----- 0.375 ----- -0.807 0.409 0.267 RESID 207 (V): ----- 0.088 ----- ----- 1.880 -0.077 RESID 208 (P): ----- 0.061 ----- -0.353 -0.016 ----- RESID 209 (G): ----- ----- ----- 2.375 ----- -1.080 RESID 210 (H): ----- -0.087 ----- -0.397 -1.981 0.465 RESID 211 (G): ----- ----- ----- -1.345 ----- 0.816 RESID 212 (E): ----- -0.300 ----- 2.752 -1.991 0.138 RESID 213 (V): ----- -0.416 ----- 2.160 0.142 0.083 RESID 214 (G): ----- ----- ----- 0.750 ----- -0.802 RESID 215 (D): ----- 0.038 ----- -0.850 -2.948 0.500 RESID 216 (K): ----- -0.174 ----- 1.264 0.735 -0.196 RESID 217 (G): ----- ----- ----- 0.756 ----- 0.775 RESID 218 (L): ----- 0.140 ----- 2.520 0.128 0.754 RESID 219 (L): ----- -0.175 ----- 2.626 -0.356 -0.126 RESID 220 (L): ----- -0.044 ----- 0.760 -0.798 -0.670 RESID 221 (H): ----- -0.028 ----- 0.493 -0.164 1.047 RESID 222 (T): ----- 0.642 ----- 1.502 0.073 -0.103 RESID 223 (L): ----- -0.163 ----- 1.031 0.161 -0.164 RESID 224 (D): ----- -0.251 ----- 2.091 -1.127 -0.313 RESID 225 (L): ----- -0.461 ----- 0.984 -0.822 -0.224 RESID 226 (L): ----- -0.141 ----- -0.731 2.720 -1.057 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 242 Average Difference: -0.065 +/- 0.458 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: 1.381 ppm Count: 201 Average Difference: -0.508 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.492 ppm Count: 201 Average Difference: -0.423 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 209 Average Difference: -0.164 +/- 0.660 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.576 -0.198 RESID 3 (K): CA 56.704 56.704 55.575 1.129 RESID 3 (K): CB 33.587 33.587 33.470 0.117 RESID 4 (V): HA 4.166 4.166 3.994 0.172 RESID 4 (V): CA 62.414 62.414 63.343 -0.929 RESID 4 (V): CB 33.042 33.042 32.286 0.756 RESID 4 (V): H 8.207 8.207 8.395 -0.188 RESID 5 (E): HA 4.383 4.383 4.510 -0.127 RESID 5 (E): CA 56.474 56.474 55.519 0.955 RESID 5 (E): CB 30.900 30.900 32.000 -1.100 RESID 5 (E): H 8.496 8.496 8.362 0.134 RESID 6 (K): HA 4.445 4.445 4.339 0.106 RESID 6 (K): CA 56.320 56.320 56.637 -0.317 RESID 6 (K): CB 33.430 33.430 32.785 0.645 RESID 6 (K): H 8.362 8.362 8.420 -0.058 RESID 7 (T): HA 4.306 4.306 4.348 -0.042 RESID 7 (T): CA 63.537 63.537 63.454 0.083 RESID 7 (T): CB 69.805 69.805 68.968 0.837 RESID 7 (T): H 8.335 8.335 8.288 0.047 RESID 8 (V): HA 5.140 5.140 4.461 0.679 RESID 8 (V): CA 61.566 61.566 62.111 -0.545 RESID 8 (V): CB 35.132 35.132 32.866 2.266 RESID 8 (V): H 8.098 8.098 7.538 0.560 RESID 9 (I): HA 4.495 4.495 4.384 0.111 RESID 9 (I): CA 60.651 60.651 60.717 -0.065 RESID 9 (I): CB 40.509 40.509 38.880 1.629 RESID 9 (I): H 9.300 9.300 8.498 0.802 RESID 10 (K): HA 5.588 5.588 5.318 0.270 RESID 10 (K): CA 54.756 54.756 54.778 -0.022 RESID 10 (K): CB 37.276 37.276 34.140 3.136 RESID 10 (K): H 8.561 8.561 8.355 0.206 RESID 11 (N): HA 4.809 4.809 4.511 0.298 RESID 11 (N): CA 51.953 51.953 52.503 -0.550 RESID 11 (N): CB 37.993 37.993 38.961 -0.968 RESID 11 (N): H 8.456 8.456 8.095 0.361 RESID 12 (E): HA 4.081 4.081 3.955 0.126 RESID 12 (E): CA 60.495 60.495 59.044 1.451 RESID 12 (E): CB 29.771 29.771 29.198 0.573 RESID 12 (E): H 8.941 8.941 8.808 0.133 RESID 13 (T): HA 4.334 4.334 4.159 0.175 RESID 13 (T): CA 61.759 61.759 62.933 -1.174 RESID 13 (T): CB 69.748 69.748 69.111 0.637 RESID 13 (T): H 7.430 7.430 7.758 -0.328 RESID 14 (G): CA 46.433 46.433 45.590 0.843 RESID 14 (G): H 7.677 7.677 8.296 -0.619 RESID 15 (T): HA 4.211 4.211 4.376 -0.165 RESID 15 (T): CA 63.409 63.409 64.617 -1.208 RESID 15 (T): CB 70.287 70.287 69.640 0.647 RESID 15 (T): H 8.167 8.167 8.012 0.155 RESID 16 (I): HA 5.053 5.053 4.786 0.267 RESID 16 (I): CA 61.456 61.456 60.214 1.242 RESID 16 (I): CB 41.838 41.838 39.480 2.357 RESID 16 (I): H 7.895 7.895 7.654 0.241 RESID 17 (S): HA 5.598 5.598 5.533 0.065 RESID 17 (S): CA 56.590 56.590 56.255 0.335 RESID 17 (S): CB 66.972 66.972 65.822 1.150 RESID 17 (S): H 9.156 9.156 8.527 0.629 RESID 18 (I): HA 5.890 5.890 5.041 0.849 RESID 18 (I): CA 59.634 59.634 60.085 -0.451 RESID 18 (I): CB 41.010 41.010 40.221 0.789 RESID 18 (I): H 9.435 9.435 8.560 0.875 RESID 19 (S): HA 5.660 5.660 4.731 0.929 RESID 19 (S): CA 56.536 56.536 56.176 0.360 RESID 19 (S): CB 65.969 65.969 64.826 1.143 RESID 19 (S): H 9.409 9.409 8.281 1.128 RESID 20 (Q): HA 2.935 2.935 3.175 -0.240 RESID 20 (Q): CA 58.551 58.551 55.487 3.064 RESID 20 (Q): CB 29.128 29.128 27.184 1.944 RESID 20 (Q): H 8.327 8.327 8.385 -0.058 RESID 21 (L): HA 4.499 4.499 3.936 0.563 RESID 21 (L): CA 56.534 56.534 56.679 -0.145 RESID 21 (L): CB 42.997 42.997 42.192 0.805 RESID 21 (L): H 8.612 8.612 8.358 0.254 RESID 22 (N): HA 4.477 4.477 4.637 -0.160 RESID 22 (N): CA 52.628 52.628 52.676 -0.048 RESID 22 (N): CB 39.604 39.604 39.678 -0.074 RESID 22 (N): H 8.268 8.268 7.379 0.889 RESID 23 (K): HA 3.970 3.970 4.403 -0.433 RESID 23 (K): CA 60.344 60.344 56.572 3.772 RESID 23 (K): CB 32.608 32.608 33.750 -1.142 RESID 24 (N): HA 5.211 5.211 4.981 0.230 RESID 24 (N): CA 54.380 54.380 53.082 1.298 RESID 24 (N): CB 40.912 40.912 40.987 -0.075 RESID 24 (N): H 8.328 8.328 7.906 0.422 RESID 25 (V): HA 4.871 4.871 5.227 -0.356 RESID 25 (V): CA 62.870 62.870 61.516 1.354 RESID 25 (V): CB 34.073 34.073 34.852 -0.778 RESID 25 (V): H 7.644 7.644 7.591 0.053 RESID 26 (W): HA 5.368 5.368 5.456 -0.088 RESID 26 (W): CA 55.723 55.723 55.397 0.326 RESID 26 (W): CB 31.218 31.218 33.360 -2.142 RESID 26 (W): H 9.500 9.500 9.413 0.087 RESID 27 (V): HA 4.840 4.840 4.625 0.215 RESID 27 (V): CA 61.989 61.989 61.483 0.506 RESID 27 (V): CB 34.414 34.414 32.973 1.441 RESID 27 (V): H 9.973 9.973 8.667 1.306 RESID 28 (H): HA 5.788 5.788 5.040 0.748 RESID 28 (H): CA 53.915 53.915 54.660 -0.745 RESID 28 (H): CB 33.116 33.116 29.357 3.759 RESID 28 (H): H 8.488 8.488 8.748 -0.260 RESID 29 (T): HA 6.038 6.038 4.869 1.169 RESID 29 (T): CA 61.685 61.685 62.070 -0.385 RESID 29 (T): CB 73.018 73.018 69.815 3.203 RESID 29 (T): H 9.423 9.423 8.964 0.459 RESID 30 (E): HA 6.036 6.036 4.733 1.303 RESID 30 (E): CA 54.886 54.886 55.486 -0.600 RESID 30 (E): CB 34.190 34.190 31.867 2.323 RESID 30 (E): H 9.119 9.119 8.528 0.591 RESID 31 (L): HA 4.692 4.692 4.542 0.150 RESID 31 (L): CB 43.142 43.142 42.308 0.834 RESID 31 (L): H 8.889 8.889 8.323 0.566 RESID 32 (G): CA 43.240 43.240 44.632 -1.392 RESID 32 (G): H 8.195 8.195 8.219 -0.024 RESID 33 (S): HA 4.806 4.806 4.386 0.420 RESID 33 (S): CA 57.066 57.066 58.062 -0.996 RESID 33 (S): CB 64.237 64.237 63.137 1.100 RESID 33 (S): H 7.508 7.508 7.518 -0.010 RESID 34 (F): HA 4.717 4.717 4.102 0.615 RESID 34 (F): CB 41.266 41.266 37.877 3.389 RESID 34 (F): H 8.610 8.610 8.789 -0.179 RESID 35 (N): HA 4.315 4.315 4.425 -0.110 RESID 35 (N): CA 54.093 54.093 54.192 -0.099 RESID 35 (N): CB 37.913 37.913 36.866 1.047 RESID 36 (G): CA 45.698 45.698 44.804 0.894 RESID 36 (G): H 8.419 8.419 7.828 0.591 RESID 37 (E): HA 4.569 4.569 4.468 0.101 RESID 37 (E): CA 54.899 54.899 54.323 0.576 RESID 37 (E): CB 32.441 32.441 30.617 1.824 RESID 37 (E): H 7.712 7.712 7.857 -0.145 RESID 38 (A): HA 4.840 4.840 4.297 0.543 RESID 38 (A): CA 51.615 51.615 52.642 -1.027 RESID 38 (A): CB 19.302 19.302 18.968 0.334 RESID 38 (A): H 8.450 8.450 8.759 -0.309 RESID 39 (V): HA 4.773 4.773 4.631 0.142 RESID 39 (V): CA 59.242 59.242 58.148 1.094 RESID 39 (V): CB 35.111 35.111 35.082 0.029 RESID 39 (V): H 8.557 8.557 7.846 0.711 RESID 40 (P): HA 5.589 5.589 4.984 0.605 RESID 40 (P): CA 62.680 62.680 62.711 -0.031 RESID 40 (P): CB 32.615 32.615 31.527 1.088 RESID 41 (S): HA 4.712 4.712 4.930 -0.218 RESID 41 (S): CB 64.367 64.367 63.988 0.379 RESID 41 (S): H 8.732 8.732 9.068 -0.336 RESID 42 (N): HA 6.349 6.349 4.549 1.800 RESID 42 (N): CA 51.326 51.326 53.602 -2.276 RESID 42 (N): CB 42.706 42.706 39.282 3.424 RESID 42 (N): H 8.725 8.725 7.901 0.824 RESID 43 (G): CA 44.288 44.288 44.666 -0.378 RESID 43 (G): H 8.642 8.642 8.032 0.610 RESID 44 (L): HA 5.740 5.740 5.090 0.650 RESID 44 (L): CA 53.296 53.296 55.369 -2.073 RESID 44 (L): CB 49.798 49.798 46.353 3.445 RESID 44 (L): H 9.024 9.024 8.013 1.011 RESID 45 (V): HA 4.545 4.545 4.883 -0.338 RESID 45 (V): CA 62.444 62.444 60.483 1.961 RESID 45 (V): CB 34.499 34.499 32.176 2.323 RESID 45 (V): H 10.013 10.013 9.118 0.895 RESID 46 (L): HA 5.130 5.130 4.693 0.437 RESID 46 (L): CA 53.133 53.133 53.842 -0.709 RESID 46 (L): CB 42.455 42.455 42.328 0.127 RESID 46 (L): H 9.523 9.523 8.999 0.524 RESID 47 (N): HA 4.682 4.682 4.850 -0.168 RESID 47 (N): CB 38.256 38.256 38.432 -0.176 RESID 47 (N): H 8.831 8.831 8.466 0.364 RESID 48 (T): HA 5.189 5.189 4.643 0.546 RESID 48 (T): CA 60.329 60.329 60.688 -0.359 RESID 48 (T): CB 72.150 72.150 71.337 0.813 RESID 48 (T): H 7.352 7.352 7.807 -0.455 RESID 49 (S): HA 4.292 4.292 4.579 -0.287 RESID 49 (S): CA 60.533 60.533 59.477 1.056 RESID 49 (S): CB 63.182 63.182 63.902 -0.720 RESID 50 (K): HA 4.700 4.700 4.337 0.363 RESID 50 (K): CB 33.619 33.619 33.294 0.325 RESID 50 (K): H 8.127 8.127 7.918 0.209 RESID 51 (G): CA 44.806 44.806 44.631 0.175 RESID 51 (G): H 7.289 7.289 7.596 -0.307 RESID 52 (L): HA 5.190 5.190 4.522 0.668 RESID 52 (L): CA 53.896 53.896 55.569 -1.673 RESID 52 (L): CB 44.343 44.343 43.146 1.197 RESID 52 (L): H 8.998 8.998 8.276 0.722 RESID 53 (V): HA 4.860 4.860 4.979 -0.119 RESID 53 (V): CA 60.094 60.094 59.691 0.403 RESID 53 (V): CB 34.861 34.861 34.899 -0.038 RESID 53 (V): H 8.591 8.591 7.709 0.882 RESID 54 (L): HA 5.647 5.647 5.121 0.526 RESID 54 (L): CA 52.868 52.868 53.828 -0.960 RESID 54 (L): CB 44.037 44.037 45.048 -1.011 RESID 54 (L): H 8.559 8.559 7.787 0.772 RESID 55 (V): HA 4.390 4.390 4.067 0.323 RESID 55 (V): CA 64.281 64.281 63.546 0.735 RESID 55 (V): CB 31.585 31.585 31.745 -0.160 RESID 55 (V): H 9.341 9.341 8.592 0.749 RESID 56 (D): HA 4.675 4.675 4.223 0.452 RESID 56 (D): CB 41.731 41.731 41.144 0.587 RESID 56 (D): H 9.284 9.284 8.426 0.858 RESID 57 (S): HA 4.371 4.371 4.357 0.014 RESID 57 (S): CA 55.374 55.374 58.895 -3.521 RESID 57 (S): CB 66.187 66.187 64.960 1.227 RESID 57 (S): H 8.251 8.251 8.342 -0.091 RESID 58 (S): HA 4.428 4.428 4.492 -0.064 RESID 58 (S): CA 57.504 57.504 56.799 0.705 RESID 58 (S): CB 64.244 64.244 64.492 -0.248 RESID 58 (S): H 7.545 7.545 8.100 -0.555 RESID 59 (W): HA 4.227 4.227 4.614 -0.387 RESID 59 (W): CA 58.791 58.791 59.844 -1.053 RESID 59 (W): CB 31.680 31.680 30.048 1.632 RESID 59 (W): H 7.561 7.561 8.708 -1.147 RESID 60 (D): HA 4.608 4.608 5.016 -0.408 RESID 60 (D): CA 52.786 52.786 53.262 -0.476 RESID 60 (D): CB 42.867 42.867 44.516 -1.649 RESID 60 (D): H 7.319 7.319 7.932 -0.613 RESID 61 (D): HA 4.582 4.582 4.242 0.340 RESID 61 (D): CA 59.300 59.300 57.416 1.884 RESID 61 (D): CB 42.475 42.475 40.646 1.829 RESID 61 (D): H 8.803 8.803 8.956 -0.153 RESID 62 (K): HA 4.081 4.081 4.077 0.004 RESID 62 (K): CA 60.465 60.465 59.238 1.227 RESID 62 (K): CB 32.361 32.361 32.134 0.227 RESID 62 (K): H 8.179 8.179 8.302 -0.123 RESID 63 (L): HA 4.210 4.210 4.195 0.015 RESID 63 (L): CA 58.014 58.014 57.176 0.838 RESID 63 (L): CB 44.077 44.077 42.025 2.052 RESID 63 (L): H 9.535 9.535 7.860 1.675 RESID 64 (T): HA 4.248 4.248 3.821 0.427 RESID 64 (T): CA 67.957 67.957 66.674 1.283 RESID 64 (T): CB 68.699 68.699 68.606 0.093 RESID 64 (T): H 7.692 7.692 8.300 -0.608 RESID 65 (K): HA 3.676 3.676 3.860 -0.184 RESID 65 (K): CA 61.286 61.286 59.990 1.296 RESID 65 (K): CB 32.666 32.666 32.343 0.324 RESID 65 (K): H 8.615 8.615 8.143 0.472 RESID 66 (E): HA 4.041 4.041 4.131 -0.090 RESID 66 (E): CB 29.628 29.628 29.385 0.243 RESID 66 (E): H 7.586 7.586 7.802 -0.216 RESID 67 (L): HA 4.026 4.026 4.321 -0.295 RESID 67 (L): CA 58.784 58.784 56.594 2.190 RESID 67 (L): CB 41.948 41.948 42.984 -1.036 RESID 67 (L): H 8.454 8.454 7.499 0.955 RESID 68 (I): HA 3.426 3.426 4.233 -0.807 RESID 68 (I): CA 65.687 65.687 63.500 2.187 RESID 68 (I): CB 37.808 37.808 38.498 -0.690 RESID 68 (I): H 8.314 8.314 7.939 0.375 RESID 69 (E): HA 4.041 4.041 4.236 -0.195 RESID 69 (E): CA 60.105 60.105 58.338 1.767 RESID 69 (E): CB 29.366 29.366 29.183 0.183 RESID 69 (E): H 8.324 8.324 8.370 -0.046 RESID 70 (M): HA 4.040 4.040 4.746 -0.706 RESID 70 (M): CA 60.006 60.006 57.515 2.491 RESID 70 (M): CB 34.116 34.116 34.398 -0.282 RESID 70 (M): H 8.369 8.369 7.537 0.832 RESID 71 (V): HA 3.993 3.993 4.196 -0.203 RESID 71 (V): CA 65.626 65.626 66.328 -0.702 RESID 71 (V): CB 31.191 31.191 31.419 -0.228 RESID 71 (V): H 8.440 8.440 7.523 0.917 RESID 72 (E): HA 4.503 4.503 4.407 0.096 RESID 72 (E): CA 60.433 60.433 58.368 2.065 RESID 72 (E): CB 29.017 29.017 29.074 -0.057 RESID 72 (E): H 8.811 8.811 7.984 0.827 RESID 74 (K): HA 3.922 3.922 4.079 -0.157 RESID 74 (K): CA 58.588 58.588 58.436 0.152 RESID 74 (K): CB 31.709 31.709 32.438 -0.729 RESID 74 (K): H 7.687 7.687 7.802 -0.115 RESID 75 (F): HA 4.440 4.440 4.319 0.121 RESID 75 (F): CA 58.772 58.772 59.089 -0.317 RESID 75 (F): CB 39.379 39.379 39.503 -0.124 RESID 75 (F): H 8.127 8.127 7.935 0.192 RESID 76 (Q): HA 3.957 3.957 3.883 0.074 RESID 76 (Q): CA 56.795 56.795 57.160 -0.365 RESID 76 (Q): CB 26.072 26.072 26.323 -0.251 RESID 76 (Q): H 7.769 7.769 8.339 -0.570 RESID 77 (K): HA 4.574 4.574 4.649 -0.075 RESID 77 (K): CA 54.931 54.931 54.224 0.707 RESID 77 (K): CB 37.867 37.867 34.872 2.995 RESID 77 (K): H 7.503 7.503 7.567 -0.064 RESID 78 (R): HA 4.524 4.524 4.607 -0.083 RESID 78 (R): CA 54.593 54.593 55.646 -1.053 RESID 78 (R): CB 31.957 31.957 31.017 0.940 RESID 78 (R): H 8.090 8.090 8.514 -0.424 RESID 79 (V): HA 4.552 4.552 3.996 0.556 RESID 79 (V): CA 62.491 62.491 63.179 -0.688 RESID 79 (V): CB 31.697 31.697 31.599 0.098 RESID 79 (V): H 10.154 10.154 8.683 1.471 RESID 80 (T): HA 4.604 4.604 4.626 -0.022 RESID 80 (T): CA 62.781 62.781 60.876 1.905 RESID 80 (T): CB 69.455 69.455 69.748 -0.293 RESID 80 (T): H 9.008 9.008 8.194 0.814 RESID 81 (D): HA 5.777 5.777 5.399 0.378 RESID 81 (D): CA 53.369 53.369 53.929 -0.560 RESID 81 (D): CB 47.963 47.963 45.567 2.396 RESID 81 (D): H 7.196 7.196 7.522 -0.326 RESID 82 (V): HA 5.518 5.518 4.317 1.201 RESID 82 (V): CA 59.651 59.651 61.512 -1.861 RESID 82 (V): CB 36.546 36.546 36.232 0.314 RESID 82 (V): H 9.421 9.421 9.013 0.408 RESID 83 (I): HA 4.460 4.460 4.262 0.198 RESID 83 (I): CA 61.120 61.120 61.509 -0.389 RESID 83 (I): CB 40.865 40.865 38.824 2.041 RESID 83 (I): H 8.866 8.866 8.122 0.744 RESID 84 (I): HA 5.032 5.032 4.354 0.678 RESID 84 (I): CA 58.584 58.584 59.198 -0.614 RESID 84 (I): CB 37.842 37.842 38.732 -0.890 RESID 84 (I): H 8.715 8.715 8.664 0.051 RESID 85 (T): HA 4.403 4.403 4.326 0.077 RESID 85 (T): CA 64.356 64.356 62.447 1.909 RESID 85 (T): CB 69.979 69.979 70.388 -0.409 RESID 85 (T): H 11.063 11.063 8.459 2.604 RESID 86 (H): HA 4.702 4.702 4.776 -0.074 RESID 86 (H): CB 28.009 28.009 31.877 -3.868 RESID 87 (A): HA 4.349 4.349 4.481 -0.132 RESID 87 (A): CA 51.960 51.960 51.520 0.439 RESID 87 (A): CB 17.679 17.679 17.706 -0.026 RESID 87 (A): H 8.799 8.799 8.592 0.207 RESID 88 (H): HA 5.411 5.411 4.658 0.753 RESID 88 (H): CA 52.906 52.906 55.049 -2.143 RESID 88 (H): CB 36.401 36.401 34.168 2.233 RESID 88 (H): H 6.125 6.125 7.885 -1.760 RESID 89 (A): HA 3.785 3.785 4.113 -0.328 RESID 89 (A): CA 56.391 56.391 54.979 1.412 RESID 89 (A): CB 20.186 20.186 19.302 0.884 RESID 90 (D): HA 2.755 2.755 3.729 -0.974 RESID 90 (D): CA 56.120 56.120 53.718 2.402 RESID 90 (D): CB 34.965 34.965 40.000 -5.035 RESID 90 (D): H 8.595 8.595 8.501 0.094 RESID 91 (R): HA 3.955 3.955 4.762 -0.807 RESID 91 (R): CA 54.973 54.973 56.206 -1.233 RESID 91 (R): CB 33.670 33.670 32.853 0.817 RESID 91 (R): H 6.699 6.699 7.865 -1.166 RESID 92 (I): HA 3.946 3.946 4.464 -0.518 RESID 92 (I): CA 61.175 61.175 60.505 0.670 RESID 92 (I): CB 42.947 42.947 36.500 6.447 RESID 92 (I): H 7.609 7.609 7.681 -0.072 RESID 93 (G): CA 47.620 47.620 47.448 0.172 RESID 93 (G): H 8.290 8.290 7.691 0.599 RESID 94 (G): CA 44.662 44.662 44.038 0.624 RESID 94 (G): H 7.264 7.264 8.212 -0.948 RESID 95 (I): HA 3.922 3.922 3.718 0.204 RESID 95 (I): CA 64.048 64.048 63.764 0.284 RESID 95 (I): CB 38.544 38.544 38.389 0.154 RESID 95 (I): H 8.144 8.144 8.233 -0.089 RESID 96 (K): HA 3.937 3.937 4.095 -0.158 RESID 96 (K): CA 61.586 61.586 59.024 2.562 RESID 96 (K): CB 31.783 31.783 31.952 -0.169 RESID 96 (K): H 9.235 9.235 8.525 0.710 RESID 97 (T): HA 3.836 3.836 4.306 -0.469 RESID 97 (T): CA 67.649 67.649 64.949 2.700 RESID 97 (T): CB 68.340 68.340 69.622 -1.282 RESID 97 (T): H 7.922 7.922 7.886 0.036 RESID 98 (L): HA 3.797 3.797 4.317 -0.520 RESID 98 (L): CA 58.337 58.337 57.186 1.151 RESID 98 (L): CB 39.572 39.572 41.523 -1.951 RESID 98 (L): H 7.707 7.707 7.877 -0.170 RESID 99 (K): HA 4.090 4.090 4.354 -0.264 RESID 99 (K): H 8.288 8.288 8.272 0.016 RESID 100 (E): HA 4.091 4.091 4.416 -0.325 RESID 100 (E): CA 59.684 59.684 57.667 2.017 RESID 100 (E): CB 29.818 29.818 30.349 -0.531 RESID 100 (E): H 8.482 8.482 8.233 0.249 RESID 101 (R): HA 4.413 4.413 4.207 0.206 RESID 101 (R): CA 55.872 55.872 57.586 -1.714 RESID 101 (R): CB 31.812 31.812 31.074 0.738 RESID 101 (R): H 7.492 7.492 7.741 -0.249 RESID 102 (G): CA 46.580 46.580 44.545 2.035 RESID 102 (G): H 7.870 7.870 7.817 0.053 RESID 103 (I): HA 3.591 3.591 4.178 -0.587 RESID 103 (I): CA 61.687 61.687 60.317 1.370 RESID 103 (I): CB 38.605 38.605 38.946 -0.341 RESID 103 (I): H 8.077 8.077 8.282 -0.205 RESID 104 (K): HA 3.982 3.982 4.254 -0.272 RESID 104 (K): CA 57.339 57.339 55.396 1.943 RESID 104 (K): CB 33.325 33.325 33.375 -0.050 RESID 104 (K): H 7.430 7.430 8.305 -0.875 RESID 105 (A): HA 4.940 4.940 4.983 -0.043 RESID 105 (A): CA 49.531 49.531 50.416 -0.885 RESID 105 (A): CB 18.313 18.313 19.368 -1.055 RESID 105 (A): H 8.607 8.607 8.757 -0.150 RESID 106 (H): HA 5.099 5.099 4.567 0.532 RESID 106 (H): CA 56.337 56.337 56.825 -0.488 RESID 106 (H): CB 29.845 29.845 30.691 -0.846 RESID 106 (H): H 9.275 9.275 8.909 0.366 RESID 107 (S): HA 4.984 4.984 4.522 0.462 RESID 107 (S): CA 58.758 58.758 57.634 1.124 RESID 107 (S): CB 67.454 67.454 65.266 2.188 RESID 107 (S): H 8.499 8.499 8.322 0.177 RESID 108 (T): HA 4.884 4.884 4.605 0.279 RESID 108 (T): CA 62.078 62.078 61.102 0.976 RESID 108 (T): CB 70.692 70.692 69.821 0.871 RESID 108 (T): H 10.133 10.133 8.102 2.031 RESID 109 (A): HA 4.142 4.142 4.073 0.069 RESID 109 (A): CA 56.112 56.112 54.882 1.230 RESID 109 (A): CB 18.161 18.161 18.451 -0.291 RESID 109 (A): H 9.023 9.023 8.432 0.591 RESID 110 (L): HA 4.214 4.214 4.135 0.079 RESID 110 (L): CA 58.030 58.030 57.412 0.618 RESID 110 (L): CB 41.126 41.126 41.559 -0.433 RESID 110 (L): H 8.186 8.186 7.979 0.207 RESID 111 (T): HA 4.072 4.072 4.022 0.050 RESID 111 (T): CA 66.640 66.640 65.978 0.662 RESID 111 (T): CB 67.838 67.838 68.553 -0.715 RESID 111 (T): H 8.100 8.100 7.840 0.260 RESID 112 (A): HA 3.830 3.830 4.508 -0.678 RESID 112 (A): CA 56.145 56.145 52.102 4.043 RESID 112 (A): CB 17.510 17.510 19.093 -1.583 RESID 112 (A): H 7.431 7.431 7.202 0.229 RESID 113 (E): HA 4.080 4.080 4.440 -0.360 RESID 113 (E): CA 59.571 59.571 57.839 1.732 RESID 113 (E): CB 29.823 29.823 31.029 -1.206 RESID 113 (E): H 7.959 7.959 8.220 -0.261 RESID 114 (L): HA 4.059 4.059 4.648 -0.589 RESID 114 (L): CA 58.025 58.025 55.483 2.542 RESID 114 (L): CB 41.384 41.384 40.679 0.705 RESID 114 (L): H 8.502 8.502 7.686 0.816 RESID 115 (A): HA 4.081 4.081 4.219 -0.138 RESID 115 (A): CA 56.410 56.410 55.360 1.050 RESID 115 (A): CB 18.856 18.856 18.528 0.328 RESID 115 (A): H 8.825 8.825 8.118 0.707 RESID 116 (K): HA 4.341 4.341 4.376 -0.035 RESID 116 (K): CA 59.528 59.528 58.842 0.686 RESID 116 (K): CB 32.562 32.562 31.881 0.681 RESID 116 (K): H 7.623 7.623 8.387 -0.764 RESID 117 (K): HA 4.093 4.093 4.088 0.005 RESID 117 (K): CA 59.476 59.476 58.506 0.970 RESID 117 (K): CB 32.736 32.736 31.624 1.112 RESID 117 (K): H 8.064 8.064 8.125 -0.061 RESID 118 (N): HA 4.885 4.885 4.712 0.173 RESID 118 (N): CA 53.574 53.574 53.594 -0.020 RESID 118 (N): CB 39.801 39.801 39.663 0.138 RESID 118 (N): H 7.952 7.952 7.788 0.164 RESID 119 (G): CA 46.203 46.203 44.720 1.483 RESID 119 (G): H 7.761 7.761 7.516 0.245 RESID 120 (Y): HA 4.813 4.813 4.765 0.048 RESID 120 (Y): CA 57.818 57.818 57.159 0.659 RESID 120 (Y): CB 40.701 40.701 39.437 1.264 RESID 120 (Y): H 8.246 8.246 8.081 0.165 RESID 121 (E): HA 4.141 4.141 4.200 -0.059 RESID 121 (E): CA 57.223 57.223 56.120 1.103 RESID 121 (E): CB 30.552 30.552 30.509 0.043 RESID 121 (E): H 7.984 7.984 8.903 -0.919 RESID 122 (E): HA 4.383 4.383 4.630 -0.247 RESID 122 (E): CA 55.488 55.488 53.703 1.785 RESID 122 (E): CB 31.831 31.831 29.750 2.081 RESID 122 (E): H 8.252 8.252 8.581 -0.329 RESID 123 (P): HA 4.736 4.736 4.386 0.350 RESID 123 (P): CB 31.276 31.276 33.148 -1.872 RESID 124 (L): HA 3.992 3.992 3.951 0.041 RESID 124 (L): CA 58.045 58.045 56.272 1.773 RESID 124 (L): CB 44.224 44.224 41.921 2.303 RESID 124 (L): H 8.782 8.782 8.379 0.403 RESID 125 (G): CA 47.343 47.343 45.989 1.354 RESID 125 (G): H 7.380 7.380 7.833 -0.453 RESID 126 (D): HA 4.453 4.453 4.817 -0.364 RESID 126 (D): CA 54.623 54.623 53.198 1.425 RESID 126 (D): CB 40.482 40.482 40.446 0.036 RESID 126 (D): H 9.730 9.730 7.870 1.860 RESID 127 (L): HA 4.394 4.394 4.792 -0.398 RESID 127 (L): CA 54.980 54.980 53.247 1.733 RESID 127 (L): CB 41.331 41.331 45.109 -3.778 RESID 127 (L): H 8.495 8.495 7.301 1.194 RESID 128 (Q): HA 4.523 4.523 4.540 -0.017 RESID 128 (Q): CA 54.631 54.631 55.358 -0.727 RESID 128 (Q): CB 29.933 29.933 30.028 -0.095 RESID 128 (Q): H 7.918 7.918 8.406 -0.488 RESID 129 (T): HA 4.411 4.411 4.112 0.299 RESID 129 (T): CA 68.993 68.993 66.041 2.952 RESID 129 (T): CB 67.810 67.810 68.860 -1.050 RESID 129 (T): H 8.406 8.406 8.168 0.238 RESID 130 (V): HA 5.127 5.127 4.660 0.467 RESID 130 (V): CA 62.323 62.323 61.743 0.580 RESID 130 (V): CB 34.776 34.776 32.699 2.077 RESID 130 (V): H 7.544 7.544 7.866 -0.322 RESID 131 (T): HA 4.699 4.699 4.646 0.053 RESID 131 (T): CB 71.610 71.610 70.960 0.650 RESID 131 (T): H 8.658 8.658 8.295 0.363 RESID 132 (N): HA 5.386 5.386 4.953 0.433 RESID 132 (N): CA 53.824 53.824 52.452 1.372 RESID 132 (N): CB 41.101 41.101 40.532 0.569 RESID 132 (N): H 8.973 8.973 8.496 0.477 RESID 133 (L): HA 4.505 4.505 4.651 -0.146 RESID 133 (L): CA 53.926 53.926 53.396 0.530 RESID 133 (L): CB 45.807 45.807 44.245 1.562 RESID 133 (L): H 9.203 9.203 8.393 0.810 RESID 134 (K): HA 4.791 4.791 4.670 0.121 RESID 134 (K): CA 55.768 55.768 55.612 0.156 RESID 134 (K): CB 35.159 35.159 34.500 0.659 RESID 134 (K): H 8.014 8.014 7.965 0.049 RESID 135 (F): HA 4.815 4.815 4.813 0.002 RESID 135 (F): CA 55.734 55.734 56.059 -0.325 RESID 135 (F): CB 41.083 41.083 39.580 1.503 RESID 135 (F): H 8.700 8.700 8.749 -0.049 RESID 136 (G): CA 47.889 47.889 45.038 2.852 RESID 136 (G): H 8.844 8.844 8.316 0.528 RESID 137 (N): HA 4.710 4.710 4.366 0.344 RESID 137 (N): CB 38.567 38.567 38.178 0.390 RESID 138 (M): HA 5.112 5.112 4.732 0.380 RESID 138 (M): CA 55.276 55.276 53.952 1.324 RESID 138 (M): CB 34.375 34.375 34.344 0.031 RESID 138 (M): H 8.281 8.281 7.738 0.543 RESID 139 (K): HA 4.757 4.757 4.818 -0.061 RESID 139 (K): CB 35.153 35.153 33.726 1.427 RESID 139 (K): H 7.912 7.912 8.556 -0.644 RESID 140 (V): HA 4.673 4.673 4.505 0.168 RESID 140 (V): CB 36.675 36.675 34.153 2.522 RESID 140 (V): H 8.641 8.641 8.018 0.623 RESID 141 (E): HA 5.797 5.797 5.188 0.609 RESID 141 (E): CA 54.443 54.443 54.334 0.109 RESID 141 (E): CB 34.480 34.480 33.158 1.322 RESID 141 (E): H 9.505 9.505 9.036 0.469 RESID 142 (T): HA 5.456 5.456 5.245 0.211 RESID 142 (T): CA 60.767 60.767 61.321 -0.554 RESID 142 (T): CB 69.189 69.189 70.559 -1.370 RESID 142 (T): H 9.574 9.574 8.214 1.360 RESID 143 (F): HA 6.015 6.015 4.892 1.123 RESID 143 (F): CA 54.928 54.928 58.222 -3.294 RESID 143 (F): CB 43.210 43.210 42.663 0.547 RESID 143 (F): H 8.716 8.716 8.233 0.483 RESID 144 (Y): HA 5.259 5.259 4.714 0.545 RESID 144 (Y): CA 53.578 53.578 52.870 0.709 RESID 144 (Y): CB 38.782 38.782 38.758 0.024 RESID 144 (Y): H 8.822 8.822 8.190 0.632 RESID 145 (P): HA 3.721 3.721 3.842 -0.121 RESID 145 (P): CA 62.689 62.689 62.769 -0.080 RESID 145 (P): CB 32.733 32.733 32.123 0.610 RESID 146 (G): CA 43.650 43.650 43.811 -0.161 RESID 147 (K): HA 4.046 4.046 4.275 -0.229 RESID 147 (K): CA 56.338 56.338 56.664 -0.326 RESID 147 (K): CB 34.464 34.464 32.835 1.629 RESID 147 (K): H 7.888 7.888 7.900 -0.012 RESID 148 (G): CA 47.784 47.784 46.481 1.303 RESID 148 (G): H 7.902 7.902 8.134 -0.232 RESID 149 (H): HA 3.054 3.054 3.307 -0.253 RESID 149 (H): CA 59.464 59.464 58.165 1.299 RESID 149 (H): CB 27.613 27.613 30.416 -2.803 RESID 149 (H): H 6.713 6.713 7.894 -1.181 RESID 150 (T): HA 4.663 4.663 4.600 0.063 RESID 150 (T): CB 73.401 73.401 71.031 2.370 RESID 150 (T): H 7.394 7.394 7.224 0.170 RESID 151 (E): HA 3.529 3.529 4.356 -0.827 RESID 151 (E): CA 58.556 58.556 58.819 -0.263 RESID 151 (E): CB 30.848 30.848 30.286 0.562 RESID 151 (E): H 9.758 9.758 8.824 0.934 RESID 152 (D): HA 4.467 4.467 4.711 -0.244 RESID 152 (D): CA 53.927 53.927 52.658 1.269 RESID 152 (D): CB 42.095 42.095 41.980 0.115 RESID 152 (D): H 9.582 9.582 7.616 1.966 RESID 153 (N): HA 4.685 4.685 4.726 -0.041 RESID 153 (N): CB 39.479 39.479 38.780 0.699 RESID 153 (N): H 6.489 6.489 7.945 -1.456 RESID 154 (I): HA 5.409 5.409 4.798 0.611 RESID 154 (I): CA 60.070 60.070 59.273 0.797 RESID 154 (I): CB 42.288 42.288 42.237 0.051 RESID 154 (I): H 8.274 8.274 7.734 0.540 RESID 155 (V): HA 5.109 5.109 4.668 0.441 RESID 155 (V): CA 59.161 59.161 60.040 -0.879 RESID 155 (V): CB 33.993 33.993 35.371 -1.378 RESID 155 (V): H 9.170 9.170 8.700 0.470 RESID 156 (V): HA 5.128 5.128 4.378 0.750 RESID 156 (V): CA 61.281 61.281 62.436 -1.155 RESID 156 (V): CB 35.034 35.034 33.221 1.813 RESID 156 (V): H 7.945 7.945 7.962 -0.017 RESID 157 (W): HA 5.538 5.538 5.364 0.174 RESID 157 (W): CA 54.631 54.631 55.228 -0.597 RESID 157 (W): CB 34.499 34.499 33.610 0.889 RESID 157 (W): H 10.210 10.210 9.385 0.825 RESID 158 (L): HA 5.175 5.175 4.654 0.521 RESID 158 (L): CA 50.707 50.707 51.355 -0.648 RESID 158 (L): CB 41.517 41.517 43.408 -1.891 RESID 158 (L): H 7.972 7.972 8.437 -0.465 RESID 159 (P): HA 3.677 3.677 4.200 -0.523 RESID 159 (P): CA 64.344 64.344 63.782 0.562 RESID 159 (P): CB 32.898 32.898 31.904 0.994 RESID 160 (Q): HA 3.935 3.935 3.921 0.014 RESID 160 (Q): CA 57.495 57.495 57.208 0.287 RESID 160 (Q): CB 28.617 28.617 28.963 -0.346 RESID 160 (Q): H 8.800 8.800 8.139 0.661 RESID 161 (Y): HA 4.698 4.698 4.563 0.135 RESID 161 (Y): CB 42.442 42.442 39.100 3.342 RESID 161 (Y): H 6.788 6.788 7.183 -0.395 RESID 162 (N): HA 3.369 3.369 3.781 -0.412 RESID 162 (N): CA 55.070 55.070 54.461 0.609 RESID 162 (N): CB 36.210 36.210 37.084 -0.874 RESID 162 (N): H 7.515 7.515 8.026 -0.511 RESID 163 (I): HA 4.525 4.525 4.573 -0.048 RESID 163 (I): CA 60.702 60.702 61.355 -0.653 RESID 163 (I): CB 41.734 41.734 39.602 2.132 RESID 163 (I): H 6.222 6.222 7.189 -0.967 RESID 164 (L): HA 5.318 5.318 5.468 -0.150 RESID 164 (L): CA 52.946 52.946 52.786 0.160 RESID 164 (L): CB 46.438 46.438 47.005 -0.567 RESID 164 (L): H 8.891 8.891 9.109 -0.218 RESID 165 (V): HA 4.307 4.307 4.586 -0.279 RESID 165 (V): CA 62.304 62.304 61.425 0.879 RESID 165 (V): CB 30.070 30.070 31.175 -1.105 RESID 165 (V): H 10.410 10.410 8.326 2.084 RESID 166 (G): CA 46.043 46.043 46.314 -0.271 RESID 166 (G): H 8.498 8.498 8.892 -0.394 RESID 167 (G): CA 45.572 45.572 45.104 0.468 RESID 167 (G): H 7.850 7.850 7.986 -0.136 RESID 168 (C): HA 4.390 4.390 4.178 0.212 RESID 168 (C): CA 62.028 62.028 61.762 0.266 RESID 168 (C): CB 27.570 27.570 25.775 1.795 RESID 168 (C): H 8.294 8.294 8.628 -0.334 RESID 169 (L): HA 3.938 3.938 4.533 -0.595 RESID 169 (L): CA 56.617 56.617 57.351 -0.734 RESID 169 (L): CB 44.233 44.233 42.745 1.488 RESID 169 (L): H 6.691 6.691 8.142 -1.451 RESID 170 (V): HA 4.458 4.458 4.425 0.033 RESID 170 (V): CA 60.979 60.979 60.821 0.158 RESID 170 (V): CB 34.100 34.100 32.127 1.974 RESID 170 (V): H 7.590 7.590 7.692 -0.102 RESID 171 (K): H 8.497 8.497 8.410 0.087 RESID 172 (S): HA 4.545 4.545 4.739 -0.194 RESID 172 (S): CA 58.000 58.000 57.048 0.952 RESID 172 (S): CB 64.511 64.511 65.338 -0.827 RESID 172 (S): H 8.291 8.291 8.291 0.000 RESID 173 (T): HA 3.161 3.161 4.363 -1.202 RESID 173 (T): CA 65.228 65.228 64.321 0.907 RESID 173 (T): CB 68.382 68.382 69.143 -0.761 RESID 173 (T): H 8.340 8.340 8.604 -0.264 RESID 174 (S): HA 4.307 4.307 4.215 0.092 RESID 174 (S): CA 59.126 59.126 59.310 -0.184 RESID 174 (S): CB 63.675 63.675 62.769 0.906 RESID 174 (S): H 7.940 7.940 9.019 -1.079 RESID 175 (A): HA 4.521 4.521 4.336 0.185 RESID 175 (A): CA 52.975 52.975 52.490 0.485 RESID 175 (A): CB 19.955 19.955 19.562 0.393 RESID 175 (A): H 7.733 7.733 7.625 0.108 RESID 176 (K): HA 4.581 4.581 4.426 0.155 RESID 176 (K): CA 55.233 55.233 56.392 -1.159 RESID 176 (K): CB 33.382 33.382 33.468 -0.086 RESID 176 (K): H 8.903 8.903 8.467 0.436 RESID 177 (D): HA 4.684 4.684 4.566 0.118 RESID 177 (D): CB 43.202 43.202 41.735 1.467 RESID 177 (D): H 7.858 7.858 7.447 0.411 RESID 178 (L): HA 3.985 3.985 4.055 -0.070 RESID 178 (L): CA 56.328 56.328 56.816 -0.488 RESID 178 (L): CB 42.563 42.563 41.868 0.695 RESID 178 (L): H 8.430 8.430 8.769 -0.339 RESID 179 (G): CA 45.711 45.711 44.316 1.395 RESID 179 (G): H 8.880 8.880 7.777 1.103 RESID 180 (N): HA 4.772 4.772 4.602 0.170 RESID 180 (N): CA 54.360 54.360 53.718 0.642 RESID 180 (N): CB 38.302 38.302 38.424 -0.122 RESID 181 (V): HA 4.706 4.706 4.552 0.154 RESID 181 (V): CB 31.764 31.764 31.047 0.718 RESID 181 (V): H 8.776 8.776 8.252 0.524 RESID 182 (A): HA 4.138 4.138 4.150 -0.012 RESID 182 (A): CA 56.081 56.081 54.490 1.591 RESID 182 (A): CB 18.661 18.661 18.766 -0.105 RESID 182 (A): H 8.170 8.170 7.988 0.182 RESID 183 (D): HA 4.941 4.941 4.633 0.308 RESID 183 (D): CA 53.039 53.039 52.826 0.213 RESID 183 (D): CB 42.226 42.226 41.199 1.027 RESID 183 (D): H 7.837 7.837 8.363 -0.526 RESID 184 (A): HA 4.356 4.356 4.255 0.101 RESID 184 (A): CA 51.689 51.689 50.572 1.117 RESID 184 (A): CB 22.565 22.565 21.613 0.952 RESID 184 (A): H 6.954 6.954 6.924 0.030 RESID 185 (Y): HA 4.599 4.599 4.787 -0.188 RESID 185 (Y): CA 57.120 57.120 57.346 -0.226 RESID 185 (Y): CB 38.673 38.673 37.920 0.753 RESID 185 (Y): H 8.883 8.883 8.659 0.224 RESID 186 (V): HA 4.099 4.099 4.027 0.072 RESID 186 (V): CA 67.481 67.481 65.715 1.766 RESID 186 (V): CB 31.929 31.929 31.857 0.072 RESID 186 (V): H 8.659 8.659 8.563 0.096 RESID 187 (N): HA 4.780 4.780 4.640 0.140 RESID 187 (N): CA 55.924 55.924 55.192 0.732 RESID 187 (N): CB 38.271 38.271 38.437 -0.166 RESID 187 (N): H 8.861 8.861 8.493 0.368 RESID 188 (E): HA 4.504 4.504 4.570 -0.066 RESID 188 (E): CA 58.248 58.248 56.071 2.177 RESID 188 (E): CB 31.277 31.277 30.769 0.508 RESID 188 (E): H 7.894 7.894 7.974 -0.080 RESID 189 (W): HA 4.717 4.717 4.551 0.166 RESID 189 (W): CB 31.079 31.079 29.411 1.668 RESID 189 (W): H 7.922 7.922 8.666 -0.744 RESID 190 (S): HA 4.002 4.002 4.151 -0.149 RESID 190 (S): CA 62.411 62.411 61.458 0.953 RESID 190 (S): CB 62.212 62.212 62.784 -0.572 RESID 190 (S): H 8.582 8.582 8.328 0.254 RESID 191 (T): HA 4.016 4.016 4.179 -0.163 RESID 191 (T): CA 66.619 66.619 66.028 0.591 RESID 191 (T): CB 68.763 68.763 68.651 0.112 RESID 191 (T): H 7.603 7.603 8.066 -0.463 RESID 192 (S): HA 4.230 4.230 4.375 -0.145 RESID 192 (S): CA 62.522 62.522 60.946 1.576 RESID 192 (S): CB 62.300 62.300 63.317 -1.017 RESID 192 (S): H 8.461 8.461 8.008 0.453 RESID 193 (I): HA 3.731 3.731 3.923 -0.192 RESID 193 (I): CA 64.669 64.669 63.609 1.060 RESID 193 (I): CB 36.122 36.122 36.784 -0.662 RESID 193 (I): H 8.164 8.164 8.462 -0.298 RESID 194 (E): HA 4.049 4.049 4.029 0.020 RESID 194 (E): CA 60.830 60.830 59.689 1.141 RESID 194 (E): CB 29.302 29.302 28.937 0.365 RESID 194 (E): H 8.631 8.631 7.906 0.725 RESID 195 (N): HA 4.542 4.542 4.670 -0.128 RESID 195 (N): CA 55.906 55.906 55.485 0.421 RESID 195 (N): CB 37.672 37.672 38.321 -0.649 RESID 195 (N): H 8.655 8.655 7.537 1.118 RESID 196 (V): HA 3.591 3.591 4.075 -0.484 RESID 196 (V): CA 67.745 67.745 64.946 2.799 RESID 196 (V): CB 31.762 31.762 31.618 0.144 RESID 196 (V): H 7.733 7.733 8.113 -0.380 RESID 197 (L): HA 4.000 4.000 4.774 -0.774 RESID 197 (L): CA 57.727 57.727 55.537 2.190 RESID 197 (L): CB 42.667 42.667 42.167 0.500 RESID 197 (L): H 8.166 8.166 7.105 1.061 RESID 198 (K): HA 3.946 3.946 4.314 -0.368 RESID 198 (K): CA 58.239 58.239 57.830 0.409 RESID 198 (K): CB 33.405 33.405 32.987 0.418 RESID 198 (K): H 8.015 8.015 7.653 0.362 RESID 199 (R): HA 3.613 3.613 4.387 -0.774 RESID 199 (R): CA 58.809 58.809 57.707 1.102 RESID 199 (R): CB 30.691 30.691 32.327 -1.636 RESID 199 (R): H 7.088 7.088 7.636 -0.548 RESID 200 (Y): HA 4.414 4.414 4.313 0.101 RESID 200 (Y): CA 55.158 55.158 56.359 -1.201 RESID 200 (Y): CB 36.936 36.936 35.676 1.260 RESID 200 (Y): H 7.236 7.236 7.761 -0.525 RESID 201 (R): HA 4.256 4.256 4.137 0.119 RESID 201 (R): CA 57.356 57.356 58.075 -0.719 RESID 201 (R): CB 30.966 30.966 30.674 0.292 RESID 201 (R): H 7.847 7.847 7.391 0.456 RESID 202 (N): HA 4.965 4.965 4.539 0.426 RESID 202 (N): CA 52.781 52.781 54.051 -1.270 RESID 202 (N): CB 38.880 38.880 37.761 1.119 RESID 202 (N): H 8.518 8.518 8.336 0.182 RESID 203 (I): HA 4.075 4.075 4.635 -0.560 RESID 203 (I): CA 63.082 63.082 60.743 2.339 RESID 203 (I): CB 41.373 41.373 40.824 0.549 RESID 203 (I): H 8.216 8.216 8.026 0.190 RESID 204 (N): HA 5.117 5.117 4.599 0.518 RESID 204 (N): CA 54.624 54.624 54.972 -0.348 RESID 204 (N): CB 40.022 40.022 39.770 0.252 RESID 204 (N): H 9.379 9.379 9.165 0.214 RESID 205 (A): HA 4.989 4.989 4.775 0.214 RESID 205 (A): CA 51.751 51.751 52.239 -0.487 RESID 205 (A): CB 22.065 22.065 21.782 0.283 RESID 205 (A): H 7.410 7.410 7.398 0.012 RESID 206 (V): HA 5.295 5.295 4.806 0.489 RESID 206 (V): CA 60.433 60.433 60.413 0.020 RESID 206 (V): CB 34.781 34.781 34.434 0.346 RESID 206 (V): H 8.749 8.749 8.384 0.365 RESID 207 (V): HA 4.614 4.614 4.547 0.067 RESID 207 (V): CB 34.005 34.005 32.475 1.530 RESID 207 (V): H 8.957 8.957 8.655 0.302 RESID 208 (P): HA 4.833 4.833 4.703 0.130 RESID 208 (P): CA 62.246 62.246 62.762 -0.516 RESID 208 (P): CB 32.790 32.790 32.496 0.294 RESID 209 (G): CA 47.562 47.562 45.272 2.290 RESID 209 (G): H 7.194 7.194 8.270 -1.076 RESID 210 (H): HA 4.567 4.567 5.285 -0.718 RESID 210 (H): CA 55.305 55.305 55.321 -0.016 RESID 210 (H): CB 31.061 31.061 33.140 -2.079 RESID 210 (H): H 7.725 7.725 7.465 0.260 RESID 211 (G): CA 44.100 44.100 45.341 -1.241 RESID 211 (G): H 9.240 9.240 8.467 0.773 RESID 212 (E): HA 4.255 4.255 4.553 -0.298 RESID 212 (E): CA 57.416 57.416 54.894 2.522 RESID 212 (E): CB 30.621 30.621 31.811 -1.190 RESID 212 (E): H 8.272 8.272 7.893 0.379 RESID 213 (V): HA 3.916 3.916 4.131 -0.215 RESID 213 (V): CA 64.124 64.124 63.083 1.041 RESID 213 (V): CB 32.553 32.553 31.873 0.680 RESID 213 (V): H 8.336 8.336 8.484 -0.148 RESID 214 (G): CA 46.137 46.137 46.053 0.084 RESID 214 (G): H 8.127 8.127 9.026 -0.899 RESID 215 (D): HA 4.916 4.916 4.739 0.176 RESID 215 (D): CA 52.956 52.956 53.437 -0.481 RESID 215 (D): CB 41.904 41.904 41.948 -0.044 RESID 215 (D): H 8.396 8.396 7.651 0.745 RESID 216 (K): HA 3.964 3.964 4.147 -0.183 RESID 216 (K): CA 60.209 60.209 58.756 1.453 RESID 216 (K): CB 32.629 32.629 31.707 0.922 RESID 216 (K): H 8.658 8.658 8.791 -0.133 RESID 217 (G): CA 47.400 47.400 46.763 0.637 RESID 217 (G): H 9.270 9.270 8.172 1.098 RESID 218 (L): HA 4.278 4.278 4.212 0.066 RESID 218 (L): CA 59.919 59.919 57.220 2.699 RESID 218 (L): CB 41.844 41.844 41.850 -0.006 RESID 218 (L): H 8.500 8.500 7.772 0.728 RESID 219 (L): HA 4.052 4.052 4.195 -0.143 RESID 219 (L): CA 60.061 60.061 57.296 2.765 RESID 219 (L): CB 40.768 40.768 41.031 -0.263 RESID 219 (L): H 8.055 8.055 8.053 0.002 RESID 220 (L): HA 4.098 4.098 4.074 0.024 RESID 220 (L): CA 58.225 58.225 57.541 0.684 RESID 220 (L): CB 40.447 40.447 41.095 -0.648 RESID 220 (L): H 6.978 6.978 7.549 -0.571 RESID 221 (H): HA 4.525 4.525 4.445 0.080 RESID 221 (H): CA 58.983 58.983 59.154 -0.171 RESID 221 (H): CB 30.038 30.038 29.427 0.611 RESID 221 (H): H 8.833 8.833 7.853 0.980 RESID 222 (T): HA 4.457 4.457 3.784 0.673 RESID 222 (T): CA 68.959 68.959 67.185 1.774 RESID 222 (T): CB 68.872 68.872 68.556 0.315 RESID 222 (T): H 7.693 7.693 7.688 0.005 RESID 223 (L): HA 3.916 3.916 3.990 -0.074 RESID 223 (L): CA 58.587 58.587 57.577 1.010 RESID 223 (L): CB 41.673 41.673 41.699 -0.026 RESID 223 (L): H 7.479 7.479 7.722 -0.243 RESID 224 (D): HA 4.359 4.359 4.610 -0.251 RESID 224 (D): CA 57.672 57.672 56.279 1.393 RESID 224 (D): CB 40.495 40.495 41.365 -0.871 RESID 224 (D): H 7.707 7.707 7.942 -0.235 RESID 225 (L): HA 3.991 3.991 4.514 -0.523 RESID 225 (L): CA 56.484 56.484 54.684 1.800 RESID 225 (L): CB 42.498 42.498 43.173 -0.675 RESID 225 (L): H 7.405 7.405 7.821 -0.416 RESID 226 (L): HA 4.055 4.055 4.559 -0.503 RESID 226 (L): CA 55.487 55.487 54.443 1.044 RESID 226 (L): CB 43.958 43.958 42.831 1.127 RESID 226 (L): H 7.078 7.078 7.733 -0.655 N HA C CA CB H RESID 4 (V): ----- 0.172 ----- -0.929 0.756 -0.188 RESID 5 (E): ----- -0.127 ----- 0.955 -1.100 0.134 RESID 6 (K): ----- 0.106 ----- -0.317 0.645 -0.058 RESID 7 (T): ----- -0.042 ----- 0.083 0.837 0.047 RESID 8 (V): ----- 0.679 ----- -0.545 2.266 0.560 RESID 9 (I): ----- 0.111 ----- -0.065 1.629 0.802 RESID 10 (K): ----- 0.270 ----- -0.022 3.136 0.206 RESID 11 (N): ----- 0.298 ----- -0.550 -0.968 0.361 RESID 12 (E): ----- 0.126 ----- 1.451 0.573 0.133 RESID 13 (T): ----- 0.175 ----- -1.174 0.637 -0.328 RESID 14 (G): ----- ----- ----- 0.843 ----- -0.619 RESID 15 (T): ----- -0.165 ----- -1.208 0.647 0.155 RESID 16 (I): ----- 0.267 ----- 1.242 2.357 0.241 RESID 17 (S): ----- 0.065 ----- 0.335 1.150 0.629 RESID 18 (I): ----- 0.849 ----- -0.451 0.789 0.875 RESID 19 (S): ----- 0.929 ----- 0.360 1.143 1.128 RESID 20 (Q): ----- -0.240 ----- 3.064 1.944 -0.058 RESID 21 (L): ----- 0.563 ----- -0.145 0.805 0.254 RESID 22 (N): ----- -0.160 ----- -0.048 -0.074 0.889 RESID 23 (K): ----- -0.433 ----- 3.772 -1.142 ----- RESID 24 (N): ----- 0.230 ----- 1.298 -0.075 0.422 RESID 25 (V): ----- -0.356 ----- 1.354 -0.778 0.053 RESID 26 (W): ----- -0.088 ----- 0.326 -2.142 0.087 RESID 27 (V): ----- 0.215 ----- 0.506 1.441 1.306 RESID 28 (H): ----- 0.748 ----- -0.745 3.759 -0.260 RESID 29 (T): ----- 1.169 ----- -0.385 3.203 0.459 RESID 30 (E): ----- 1.303 ----- -0.600 2.323 0.591 RESID 31 (L): ----- 0.150 ----- ----- 0.834 0.566 RESID 32 (G): ----- ----- ----- -1.392 ----- -0.024 RESID 33 (S): ----- 0.420 ----- -0.996 1.100 -0.010 RESID 34 (F): ----- 0.615 ----- ----- 3.389 -0.179 RESID 35 (N): ----- -0.110 ----- -0.099 1.047 ----- RESID 36 (G): ----- ----- ----- 0.894 ----- 0.591 RESID 37 (E): ----- 0.101 ----- 0.576 1.824 -0.145 RESID 38 (A): ----- 0.543 ----- -1.027 0.334 -0.309 RESID 39 (V): ----- 0.142 ----- 1.094 0.029 0.711 RESID 40 (P): ----- 0.605 ----- -0.031 1.088 ----- RESID 41 (S): ----- -0.218 ----- ----- 0.379 -0.336 RESID 42 (N): ----- 1.800 ----- -2.276 3.424 0.824 RESID 43 (G): ----- ----- ----- -0.378 ----- 0.610 RESID 44 (L): ----- 0.650 ----- -2.073 3.445 1.011 RESID 45 (V): ----- -0.338 ----- 1.961 2.323 0.895 RESID 46 (L): ----- 0.437 ----- -0.709 0.127 0.524 RESID 47 (N): ----- -0.168 ----- ----- -0.176 0.364 RESID 48 (T): ----- 0.546 ----- -0.359 0.813 -0.455 RESID 49 (S): ----- -0.287 ----- 1.056 -0.720 ----- RESID 50 (K): ----- 0.363 ----- ----- 0.325 0.209 RESID 51 (G): ----- ----- ----- 0.175 ----- -0.307 RESID 52 (L): ----- 0.668 ----- -1.673 1.197 0.722 RESID 53 (V): ----- -0.119 ----- 0.403 -0.038 0.882 RESID 54 (L): ----- 0.526 ----- -0.960 -1.011 0.772 RESID 55 (V): ----- 0.323 ----- 0.735 -0.160 0.749 RESID 56 (D): ----- 0.452 ----- ----- 0.587 0.858 RESID 57 (S): ----- 0.014 ----- -3.521 1.227 -0.091 RESID 58 (S): ----- -0.064 ----- 0.705 -0.248 -0.555 RESID 59 (W): ----- -0.387 ----- -1.053 1.632 -1.147 RESID 60 (D): ----- -0.408 ----- -0.476 -1.649 -0.613 RESID 61 (D): ----- 0.340 ----- 1.884 1.829 -0.153 RESID 62 (K): ----- 0.004 ----- 1.227 0.227 -0.123 RESID 63 (L): ----- 0.015 ----- 0.838 2.052 1.675 RESID 64 (T): ----- 0.427 ----- 1.283 0.093 -0.608 RESID 65 (K): ----- -0.184 ----- 1.296 0.324 0.472 RESID 66 (E): ----- -0.090 ----- ----- 0.243 -0.216 RESID 67 (L): ----- -0.295 ----- 2.190 -1.036 0.955 RESID 68 (I): ----- -0.807 ----- 2.187 -0.690 0.375 RESID 69 (E): ----- -0.195 ----- 1.767 0.183 -0.046 RESID 70 (M): ----- -0.706 ----- 2.491 -0.282 0.832 RESID 71 (V): ----- -0.203 ----- -0.702 -0.228 0.917 RESID 72 (E): ----- 0.096 ----- 2.065 -0.057 0.827 RESID 74 (K): ----- -0.157 ----- 0.152 -0.729 -0.115 RESID 75 (F): ----- 0.121 ----- -0.317 -0.124 0.192 RESID 76 (Q): ----- 0.074 ----- -0.365 -0.251 -0.570 RESID 77 (K): ----- -0.075 ----- 0.707 2.995 -0.064 RESID 78 (R): ----- -0.083 ----- -1.053 0.940 -0.424 RESID 79 (V): ----- 0.556 ----- -0.688 0.098 1.471 RESID 80 (T): ----- -0.022 ----- 1.905 -0.293 0.814 RESID 81 (D): ----- 0.378 ----- -0.560 2.396 -0.326 RESID 82 (V): ----- 1.201 ----- -1.861 0.314 0.408 RESID 83 (I): ----- 0.198 ----- -0.389 2.041 0.744 RESID 84 (I): ----- 0.678 ----- -0.614 -0.890 0.051 RESID 85 (T): ----- 0.077 ----- 1.909 -0.409 2.604 RESID 86 (H): ----- -0.074 ----- ----- -3.868 ----- RESID 87 (A): ----- -0.132 ----- 0.439 -0.026 0.207 RESID 88 (H): ----- 0.753 ----- -2.143 2.233 -1.760 RESID 89 (A): ----- -0.328 ----- 1.412 0.884 ----- RESID 90 (D): ----- -0.974 ----- 2.402 -5.035 0.094 RESID 91 (R): ----- -0.807 ----- -1.233 0.817 -1.166 RESID 92 (I): ----- -0.518 ----- 0.670 6.447 -0.072 RESID 93 (G): ----- ----- ----- 0.172 ----- 0.599 RESID 94 (G): ----- ----- ----- 0.624 ----- -0.948 RESID 95 (I): ----- 0.204 ----- 0.284 0.154 -0.089 RESID 96 (K): ----- -0.158 ----- 2.562 -0.169 0.710 RESID 97 (T): ----- -0.469 ----- 2.700 -1.282 0.036 RESID 98 (L): ----- -0.520 ----- 1.151 -1.951 -0.170 RESID 99 (K): ----- -0.264 ----- ----- ----- 0.016 RESID 100 (E): ----- -0.325 ----- 2.017 -0.531 0.249 RESID 101 (R): ----- 0.206 ----- -1.714 0.738 -0.249 RESID 102 (G): ----- ----- ----- 2.035 ----- 0.053 RESID 103 (I): ----- -0.587 ----- 1.370 -0.341 -0.205 RESID 104 (K): ----- -0.272 ----- 1.943 -0.050 -0.875 RESID 105 (A): ----- -0.043 ----- -0.885 -1.055 -0.150 RESID 106 (H): ----- 0.532 ----- -0.488 -0.846 0.366 RESID 107 (S): ----- 0.462 ----- 1.124 2.188 0.177 RESID 108 (T): ----- 0.279 ----- 0.976 0.871 2.031 RESID 109 (A): ----- 0.069 ----- 1.230 -0.291 0.591 RESID 110 (L): ----- 0.079 ----- 0.618 -0.433 0.207 RESID 111 (T): ----- 0.050 ----- 0.662 -0.715 0.260 RESID 112 (A): ----- -0.678 ----- 4.043 -1.583 0.229 RESID 113 (E): ----- -0.360 ----- 1.732 -1.206 -0.261 RESID 114 (L): ----- -0.589 ----- 2.542 0.705 0.816 RESID 115 (A): ----- -0.138 ----- 1.050 0.328 0.707 RESID 116 (K): ----- -0.035 ----- 0.686 0.681 -0.764 RESID 117 (K): ----- 0.005 ----- 0.970 1.112 -0.061 RESID 118 (N): ----- 0.173 ----- -0.020 0.138 0.164 RESID 119 (G): ----- ----- ----- 1.483 ----- 0.245 RESID 120 (Y): ----- 0.048 ----- 0.659 1.264 0.165 RESID 121 (E): ----- -0.059 ----- 1.103 0.043 -0.919 RESID 122 (E): ----- -0.247 ----- 1.785 2.081 -0.329 RESID 123 (P): ----- 0.350 ----- ----- -1.872 ----- RESID 124 (L): ----- 0.041 ----- 1.773 2.303 0.403 RESID 125 (G): ----- ----- ----- 1.354 ----- -0.453 RESID 126 (D): ----- -0.364 ----- 1.425 0.036 1.860 RESID 127 (L): ----- -0.398 ----- 1.733 -3.778 1.194 RESID 128 (Q): ----- -0.017 ----- -0.727 -0.095 -0.488 RESID 129 (T): ----- 0.299 ----- 2.952 -1.050 0.238 RESID 130 (V): ----- 0.467 ----- 0.580 2.077 -0.322 RESID 131 (T): ----- 0.053 ----- ----- 0.650 0.363 RESID 132 (N): ----- 0.433 ----- 1.372 0.569 0.477 RESID 133 (L): ----- -0.146 ----- 0.530 1.562 0.810 RESID 134 (K): ----- 0.121 ----- 0.156 0.659 0.049 RESID 135 (F): ----- 0.002 ----- -0.325 1.503 -0.049 RESID 136 (G): ----- ----- ----- 2.852 ----- 0.528 RESID 137 (N): ----- 0.344 ----- ----- 0.390 ----- RESID 138 (M): ----- 0.380 ----- 1.324 0.031 0.543 RESID 139 (K): ----- -0.061 ----- ----- 1.427 -0.644 RESID 140 (V): ----- 0.168 ----- ----- 2.522 0.623 RESID 141 (E): ----- 0.609 ----- 0.109 1.322 0.469 RESID 142 (T): ----- 0.211 ----- -0.554 -1.370 1.360 RESID 143 (F): ----- 1.123 ----- -3.294 0.547 0.483 RESID 144 (Y): ----- 0.545 ----- 0.709 0.024 0.632 RESID 145 (P): ----- -0.121 ----- -0.080 0.610 ----- RESID 146 (G): ----- ----- ----- -0.161 ----- ----- RESID 147 (K): ----- -0.229 ----- -0.326 1.629 -0.012 RESID 148 (G): ----- ----- ----- 1.303 ----- -0.232 RESID 149 (H): ----- -0.253 ----- 1.299 -2.803 -1.181 RESID 150 (T): ----- 0.063 ----- ----- 2.370 0.170 RESID 151 (E): ----- -0.827 ----- -0.263 0.562 0.934 RESID 152 (D): ----- -0.244 ----- 1.269 0.115 1.966 RESID 153 (N): ----- -0.041 ----- ----- 0.699 -1.456 RESID 154 (I): ----- 0.611 ----- 0.797 0.051 0.540 RESID 155 (V): ----- 0.441 ----- -0.879 -1.378 0.470 RESID 156 (V): ----- 0.750 ----- -1.155 1.813 -0.017 RESID 157 (W): ----- 0.174 ----- -0.597 0.889 0.825 RESID 158 (L): ----- 0.521 ----- -0.648 -1.891 -0.465 RESID 159 (P): ----- -0.523 ----- 0.562 0.994 ----- RESID 160 (Q): ----- 0.014 ----- 0.287 -0.346 0.661 RESID 161 (Y): ----- 0.135 ----- ----- 3.342 -0.395 RESID 162 (N): ----- -0.412 ----- 0.609 -0.874 -0.511 RESID 163 (I): ----- -0.048 ----- -0.653 2.132 -0.967 RESID 164 (L): ----- -0.150 ----- 0.160 -0.567 -0.218 RESID 165 (V): ----- -0.279 ----- 0.879 -1.105 2.084 RESID 166 (G): ----- ----- ----- -0.271 ----- -0.394 RESID 167 (G): ----- ----- ----- 0.468 ----- -0.136 RESID 168 (C): ----- 0.212 ----- 0.266 1.795 -0.334 RESID 169 (L): ----- -0.595 ----- -0.734 1.488 -1.451 RESID 170 (V): ----- 0.033 ----- 0.158 1.974 -0.102 RESID 171 (K): ----- ----- ----- ----- ----- 0.087 RESID 172 (S): ----- -0.194 ----- 0.952 -0.827 0.000 RESID 173 (T): ----- -1.202 ----- 0.907 -0.761 -0.264 RESID 174 (S): ----- 0.092 ----- -0.184 0.906 -1.079 RESID 175 (A): ----- 0.185 ----- 0.485 0.393 0.108 RESID 176 (K): ----- 0.155 ----- -1.159 -0.086 0.436 RESID 177 (D): ----- 0.118 ----- ----- 1.467 0.411 RESID 178 (L): ----- -0.070 ----- -0.488 0.695 -0.339 RESID 179 (G): ----- ----- ----- 1.395 ----- 1.103 RESID 180 (N): ----- 0.170 ----- 0.642 -0.122 ----- RESID 181 (V): ----- 0.154 ----- ----- 0.718 0.524 RESID 182 (A): ----- -0.012 ----- 1.591 -0.105 0.182 RESID 183 (D): ----- 0.308 ----- 0.213 1.027 -0.526 RESID 184 (A): ----- 0.101 ----- 1.117 0.952 0.030 RESID 185 (Y): ----- -0.188 ----- -0.226 0.753 0.224 RESID 186 (V): ----- 0.072 ----- 1.766 0.072 0.096 RESID 187 (N): ----- 0.140 ----- 0.732 -0.166 0.368 RESID 188 (E): ----- -0.066 ----- 2.177 0.508 -0.080 RESID 189 (W): ----- 0.166 ----- ----- 1.668 -0.744 RESID 190 (S): ----- -0.149 ----- 0.953 -0.572 0.254 RESID 191 (T): ----- -0.163 ----- 0.591 0.112 -0.463 RESID 192 (S): ----- -0.145 ----- 1.576 -1.017 0.453 RESID 193 (I): ----- -0.192 ----- 1.060 -0.662 -0.298 RESID 194 (E): ----- 0.020 ----- 1.141 0.365 0.725 RESID 195 (N): ----- -0.128 ----- 0.421 -0.649 1.118 RESID 196 (V): ----- -0.484 ----- 2.799 0.144 -0.380 RESID 197 (L): ----- -0.774 ----- 2.190 0.500 1.061 RESID 198 (K): ----- -0.368 ----- 0.409 0.418 0.362 RESID 199 (R): ----- -0.774 ----- 1.102 -1.636 -0.548 RESID 200 (Y): ----- 0.101 ----- -1.201 1.260 -0.525 RESID 201 (R): ----- 0.119 ----- -0.719 0.292 0.456 RESID 202 (N): ----- 0.426 ----- -1.270 1.119 0.182 RESID 203 (I): ----- -0.560 ----- 2.339 0.549 0.190 RESID 204 (N): ----- 0.518 ----- -0.348 0.252 0.214 RESID 205 (A): ----- 0.214 ----- -0.487 0.283 0.012 RESID 206 (V): ----- 0.489 ----- 0.020 0.346 0.365 RESID 207 (V): ----- 0.067 ----- ----- 1.530 0.302 RESID 208 (P): ----- 0.130 ----- -0.516 0.294 ----- RESID 209 (G): ----- ----- ----- 2.290 ----- -1.076 RESID 210 (H): ----- -0.718 ----- -0.016 -2.079 0.260 RESID 211 (G): ----- ----- ----- -1.241 ----- 0.773 RESID 212 (E): ----- -0.298 ----- 2.522 -1.190 0.379 RESID 213 (V): ----- -0.215 ----- 1.041 0.680 -0.148 RESID 214 (G): ----- ----- ----- 0.084 ----- -0.899 RESID 215 (D): ----- 0.176 ----- -0.481 -0.044 0.745 RESID 216 (K): ----- -0.183 ----- 1.453 0.922 -0.133 RESID 217 (G): ----- ----- ----- 0.637 ----- 1.098 RESID 218 (L): ----- 0.066 ----- 2.699 -0.006 0.728 RESID 219 (L): ----- -0.143 ----- 2.765 -0.263 0.002 RESID 220 (L): ----- 0.024 ----- 0.684 -0.648 -0.571 RESID 221 (H): ----- 0.080 ----- -0.171 0.611 0.980 RESID 222 (T): ----- 0.673 ----- 1.774 0.315 0.005 RESID 223 (L): ----- -0.074 ----- 1.010 -0.026 -0.243 RESID 224 (D): ----- -0.251 ----- 1.393 -0.871 -0.235 RESID 225 (L): ----- -0.523 ----- 1.800 -0.675 -0.416 RESID 226 (L): ----- -0.503 ----- 1.044 1.127 -0.655 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 242 Average Difference: -0.058 +/- 0.448 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: 1.340 ppm Count: 201 Average Difference: -0.512 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 201 Average Difference: -0.407 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 209 Average Difference: -0.172 +/- 0.657 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.395 -0.017 RESID 3 (K): CA 56.704 56.704 56.108 0.596 RESID 3 (K): CB 33.587 33.587 33.914 -0.327 RESID 4 (V): HA 4.166 4.166 3.868 0.298 RESID 4 (V): CA 62.414 62.414 63.282 -0.868 RESID 4 (V): CB 33.042 33.042 32.400 0.642 RESID 4 (V): H 8.207 8.207 8.352 -0.145 RESID 5 (E): HA 4.383 4.383 4.509 -0.126 RESID 5 (E): CA 56.474 56.474 55.349 1.125 RESID 5 (E): CB 30.900 30.900 31.840 -0.940 RESID 5 (E): H 8.496 8.496 8.393 0.103 RESID 6 (K): HA 4.445 4.445 4.525 -0.080 RESID 6 (K): CA 56.320 56.320 55.955 0.366 RESID 6 (K): CB 33.430 33.430 33.036 0.394 RESID 6 (K): H 8.362 8.362 8.447 -0.085 RESID 7 (T): HA 4.306 4.306 4.104 0.202 RESID 7 (T): CA 63.537 63.537 64.270 -0.733 RESID 7 (T): CB 69.805 69.805 68.691 1.114 RESID 7 (T): H 8.335 8.335 8.441 -0.106 RESID 8 (V): HA 5.140 5.140 4.470 0.670 RESID 8 (V): CA 61.566 61.566 62.070 -0.504 RESID 8 (V): CB 35.132 35.132 32.907 2.225 RESID 8 (V): H 8.098 8.098 7.675 0.423 RESID 9 (I): HA 4.495 4.495 4.348 0.147 RESID 9 (I): CA 60.651 60.651 60.800 -0.149 RESID 9 (I): CB 40.509 40.509 38.687 1.822 RESID 9 (I): H 9.300 9.300 8.486 0.814 RESID 10 (K): HA 5.588 5.588 5.255 0.333 RESID 10 (K): CA 54.756 54.756 54.828 -0.072 RESID 10 (K): CB 37.276 37.276 33.697 3.579 RESID 10 (K): H 8.561 8.561 8.389 0.172 RESID 11 (N): HA 4.809 4.809 4.572 0.237 RESID 11 (N): CA 51.953 51.953 52.552 -0.599 RESID 11 (N): CB 37.993 37.993 38.933 -0.940 RESID 11 (N): H 8.456 8.456 8.075 0.381 RESID 12 (E): HA 4.081 4.081 3.933 0.148 RESID 12 (E): CA 60.495 60.495 59.042 1.453 RESID 12 (E): CB 29.771 29.771 29.134 0.636 RESID 12 (E): H 8.941 8.941 8.774 0.167 RESID 13 (T): HA 4.334 4.334 4.153 0.181 RESID 13 (T): CA 61.759 61.759 63.000 -1.241 RESID 13 (T): CB 69.748 69.748 69.055 0.693 RESID 13 (T): H 7.430 7.430 7.794 -0.364 RESID 14 (G): CA 46.433 46.433 45.570 0.863 RESID 14 (G): H 7.677 7.677 8.221 -0.544 RESID 15 (T): HA 4.211 4.211 4.218 -0.007 RESID 15 (T): CA 63.409 63.409 66.231 -2.822 RESID 15 (T): CB 70.287 70.287 69.622 0.665 RESID 15 (T): H 8.167 8.167 7.812 0.355 RESID 16 (I): HA 5.053 5.053 4.712 0.341 RESID 16 (I): CA 61.456 61.456 60.445 1.011 RESID 16 (I): CB 41.838 41.838 38.706 3.132 RESID 16 (I): H 7.895 7.895 8.301 -0.406 RESID 17 (S): HA 5.598 5.598 5.502 0.096 RESID 17 (S): CA 56.590 56.590 56.389 0.201 RESID 17 (S): CB 66.972 66.972 65.493 1.478 RESID 17 (S): H 9.156 9.156 8.388 0.768 RESID 18 (I): HA 5.890 5.890 4.998 0.892 RESID 18 (I): CA 59.634 59.634 60.117 -0.483 RESID 18 (I): CB 41.010 41.010 40.008 1.002 RESID 18 (I): H 9.435 9.435 8.562 0.873 RESID 19 (S): HA 5.660 5.660 4.732 0.928 RESID 19 (S): CA 56.536 56.536 56.408 0.128 RESID 19 (S): CB 65.969 65.969 64.438 1.531 RESID 19 (S): H 9.409 9.409 8.302 1.107 RESID 20 (Q): HA 2.935 2.935 3.160 -0.225 RESID 20 (Q): CA 58.551 58.551 55.573 2.978 RESID 20 (Q): CB 29.128 29.128 27.290 1.838 RESID 20 (Q): H 8.327 8.327 8.474 -0.147 RESID 21 (L): HA 4.499 4.499 3.911 0.588 RESID 21 (L): CA 56.534 56.534 56.781 -0.247 RESID 21 (L): CB 42.997 42.997 42.185 0.812 RESID 21 (L): H 8.612 8.612 8.409 0.203 RESID 22 (N): HA 4.477 4.477 4.614 -0.137 RESID 22 (N): CA 52.628 52.628 52.766 -0.138 RESID 22 (N): CB 39.604 39.604 39.605 -0.001 RESID 22 (N): H 8.268 8.268 7.361 0.907 RESID 23 (K): HA 3.970 3.970 4.508 -0.538 RESID 23 (K): CA 60.344 60.344 56.552 3.792 RESID 23 (K): CB 32.608 32.608 33.849 -1.241 RESID 24 (N): HA 5.211 5.211 4.967 0.244 RESID 24 (N): CA 54.380 54.380 53.072 1.308 RESID 24 (N): CB 40.912 40.912 41.699 -0.787 RESID 24 (N): H 8.328 8.328 7.919 0.409 RESID 25 (V): HA 4.871 4.871 5.315 -0.444 RESID 25 (V): CA 62.870 62.870 61.336 1.534 RESID 25 (V): CB 34.073 34.073 34.698 -0.625 RESID 25 (V): H 7.644 7.644 7.633 0.011 RESID 26 (W): HA 5.368 5.368 5.394 -0.026 RESID 26 (W): CA 55.723 55.723 55.591 0.132 RESID 26 (W): CB 31.218 31.218 32.996 -1.778 RESID 26 (W): H 9.500 9.500 9.492 0.008 RESID 27 (V): HA 4.840 4.840 4.623 0.217 RESID 27 (V): CA 61.989 61.989 60.733 1.256 RESID 27 (V): CB 34.414 34.414 32.931 1.483 RESID 27 (V): H 9.973 9.973 8.771 1.202 RESID 28 (H): HA 5.788 5.788 4.938 0.850 RESID 28 (H): CA 53.915 53.915 54.857 -0.942 RESID 28 (H): CB 33.116 33.116 29.454 3.662 RESID 28 (H): H 8.488 8.488 8.658 -0.170 RESID 29 (T): HA 6.038 6.038 4.779 1.258 RESID 29 (T): CA 61.685 61.685 61.542 0.143 RESID 29 (T): CB 73.018 73.018 69.957 3.062 RESID 29 (T): H 9.423 9.423 8.763 0.660 RESID 30 (E): HA 6.036 6.036 4.662 1.374 RESID 30 (E): CA 54.886 54.886 56.026 -1.140 RESID 30 (E): CB 34.190 34.190 30.703 3.487 RESID 30 (E): H 9.119 9.119 8.555 0.564 RESID 31 (L): HA 4.692 4.692 4.534 0.158 RESID 31 (L): CB 43.142 43.142 42.565 0.577 RESID 31 (L): H 8.889 8.889 8.043 0.846 RESID 32 (G): CA 43.240 43.240 43.987 -0.747 RESID 32 (G): H 8.195 8.195 8.006 0.189 RESID 33 (S): HA 4.806 4.806 4.404 0.402 RESID 33 (S): CA 57.066 57.066 57.247 -0.181 RESID 33 (S): CB 64.237 64.237 63.559 0.678 RESID 33 (S): H 7.508 7.508 7.508 -0.000 RESID 34 (F): HA 4.717 4.717 4.281 0.436 RESID 34 (F): CB 41.266 41.266 37.624 3.642 RESID 34 (F): H 8.610 8.610 8.947 -0.337 RESID 35 (N): HA 4.315 4.315 4.451 -0.136 RESID 35 (N): CA 54.093 54.093 54.176 -0.083 RESID 35 (N): CB 37.913 37.913 36.964 0.949 RESID 36 (G): CA 45.698 45.698 44.856 0.842 RESID 36 (G): H 8.419 8.419 7.904 0.515 RESID 37 (E): HA 4.569 4.569 4.480 0.089 RESID 37 (E): CA 54.899 54.899 54.865 0.034 RESID 37 (E): CB 32.441 32.441 30.695 1.746 RESID 37 (E): H 7.712 7.712 7.727 -0.015 RESID 38 (A): HA 4.840 4.840 4.331 0.509 RESID 38 (A): CA 51.615 51.615 52.684 -1.069 RESID 38 (A): CB 19.302 19.302 19.355 -0.052 RESID 38 (A): H 8.450 8.450 8.681 -0.231 RESID 39 (V): HA 4.773 4.773 4.506 0.267 RESID 39 (V): CA 59.242 59.242 58.341 0.901 RESID 39 (V): CB 35.111 35.111 32.649 2.462 RESID 39 (V): H 8.557 8.557 7.756 0.801 RESID 40 (P): HA 5.589 5.589 4.944 0.645 RESID 40 (P): CA 62.680 62.680 62.559 0.121 RESID 40 (P): CB 32.615 32.615 31.446 1.169 RESID 41 (S): HA 4.712 4.712 5.093 -0.381 RESID 41 (S): CB 64.367 64.367 64.187 0.180 RESID 41 (S): H 8.732 8.732 9.051 -0.319 RESID 42 (N): HA 6.349 6.349 4.589 1.760 RESID 42 (N): CA 51.326 51.326 52.625 -1.299 RESID 42 (N): CB 42.706 42.706 39.138 3.568 RESID 42 (N): H 8.725 8.725 8.000 0.725 RESID 43 (G): CA 44.288 44.288 44.694 -0.406 RESID 43 (G): H 8.642 8.642 7.953 0.689 RESID 44 (L): HA 5.740 5.740 5.079 0.661 RESID 44 (L): CA 53.296 53.296 55.397 -2.101 RESID 44 (L): CB 49.798 49.798 46.405 3.393 RESID 44 (L): H 9.024 9.024 8.006 1.018 RESID 45 (V): HA 4.545 4.545 4.935 -0.390 RESID 45 (V): CA 62.444 62.444 60.490 1.954 RESID 45 (V): CB 34.499 34.499 32.309 2.190 RESID 45 (V): H 10.013 10.013 9.109 0.904 RESID 46 (L): HA 5.130 5.130 4.738 0.392 RESID 46 (L): CA 53.133 53.133 53.841 -0.708 RESID 46 (L): CB 42.455 42.455 42.499 -0.044 RESID 46 (L): H 9.523 9.523 9.051 0.472 RESID 47 (N): HA 4.682 4.682 4.880 -0.198 RESID 47 (N): CB 38.256 38.256 38.446 -0.190 RESID 47 (N): H 8.831 8.831 8.465 0.366 RESID 48 (T): HA 5.189 5.189 4.667 0.522 RESID 48 (T): CA 60.329 60.329 60.661 -0.332 RESID 48 (T): CB 72.150 72.150 71.252 0.898 RESID 48 (T): H 7.352 7.352 7.715 -0.363 RESID 49 (S): HA 4.292 4.292 4.653 -0.361 RESID 49 (S): CA 60.533 60.533 59.456 1.077 RESID 49 (S): CB 63.182 63.182 64.068 -0.886 RESID 50 (K): HA 4.700 4.700 4.468 0.232 RESID 50 (K): CB 33.619 33.619 33.378 0.241 RESID 50 (K): H 8.127 8.127 7.722 0.405 RESID 51 (G): CA 44.806 44.806 45.111 -0.305 RESID 51 (G): H 7.289 7.289 7.622 -0.333 RESID 52 (L): HA 5.190 5.190 4.690 0.500 RESID 52 (L): CA 53.896 53.896 54.883 -0.987 RESID 52 (L): CB 44.343 44.343 43.861 0.482 RESID 52 (L): H 8.998 8.998 8.203 0.795 RESID 53 (V): HA 4.860 4.860 4.961 -0.101 RESID 53 (V): CA 60.094 60.094 61.107 -1.013 RESID 53 (V): CB 34.861 34.861 34.980 -0.119 RESID 53 (V): H 8.591 8.591 7.716 0.875 RESID 54 (L): HA 5.647 5.647 5.175 0.472 RESID 54 (L): CA 52.868 52.868 53.836 -0.968 RESID 54 (L): CB 44.037 44.037 45.174 -1.137 RESID 54 (L): H 8.559 8.559 7.963 0.596 RESID 55 (V): HA 4.390 4.390 3.931 0.459 RESID 55 (V): CA 64.281 64.281 63.395 0.886 RESID 55 (V): CB 31.585 31.585 31.408 0.177 RESID 55 (V): H 9.341 9.341 8.697 0.644 RESID 56 (D): HA 4.675 4.675 4.212 0.463 RESID 56 (D): CB 41.731 41.731 40.824 0.907 RESID 56 (D): H 9.284 9.284 8.644 0.640 RESID 57 (S): HA 4.371 4.371 4.375 -0.004 RESID 57 (S): CA 55.374 55.374 58.413 -3.039 RESID 57 (S): CB 66.187 66.187 64.825 1.362 RESID 57 (S): H 8.251 8.251 8.318 -0.067 RESID 58 (S): HA 4.428 4.428 4.593 -0.165 RESID 58 (S): CA 57.504 57.504 56.559 0.945 RESID 58 (S): CB 64.244 64.244 64.484 -0.240 RESID 58 (S): H 7.545 7.545 8.046 -0.501 RESID 59 (W): HA 4.227 4.227 4.638 -0.411 RESID 59 (W): CA 58.791 58.791 59.699 -0.908 RESID 59 (W): CB 31.680 31.680 29.972 1.708 RESID 59 (W): H 7.561 7.561 8.709 -1.148 RESID 60 (D): HA 4.608 4.608 5.017 -0.409 RESID 60 (D): CA 52.786 52.786 52.940 -0.154 RESID 60 (D): CB 42.867 42.867 44.379 -1.512 RESID 60 (D): H 7.319 7.319 7.963 -0.644 RESID 61 (D): HA 4.582 4.582 4.298 0.284 RESID 61 (D): CA 59.300 59.300 57.975 1.325 RESID 61 (D): CB 42.475 42.475 40.697 1.778 RESID 61 (D): H 8.803 8.803 8.979 -0.176 RESID 62 (K): HA 4.081 4.081 4.118 -0.037 RESID 62 (K): CA 60.465 60.465 58.993 1.472 RESID 62 (K): CB 32.361 32.361 31.949 0.412 RESID 62 (K): H 8.179 8.179 8.496 -0.317 RESID 63 (L): HA 4.210 4.210 4.155 0.055 RESID 63 (L): CA 58.014 58.014 57.204 0.810 RESID 63 (L): CB 44.077 44.077 41.948 2.129 RESID 63 (L): H 9.535 9.535 7.759 1.776 RESID 64 (T): HA 4.248 4.248 3.783 0.465 RESID 64 (T): CA 67.957 67.957 66.979 0.978 RESID 64 (T): CB 68.699 68.699 68.388 0.311 RESID 64 (T): H 7.692 7.692 8.342 -0.650 RESID 65 (K): HA 3.676 3.676 3.873 -0.197 RESID 65 (K): CA 61.286 61.286 59.736 1.550 RESID 65 (K): CB 32.666 32.666 32.475 0.191 RESID 65 (K): H 8.615 8.615 8.044 0.571 RESID 66 (E): HA 4.041 4.041 4.133 -0.092 RESID 66 (E): CB 29.628 29.628 29.433 0.195 RESID 66 (E): H 7.586 7.586 7.727 -0.141 RESID 67 (L): HA 4.026 4.026 4.330 -0.304 RESID 67 (L): CA 58.784 58.784 56.569 2.215 RESID 67 (L): CB 41.948 41.948 43.025 -1.077 RESID 67 (L): H 8.454 8.454 7.513 0.941 RESID 68 (I): HA 3.426 3.426 4.259 -0.833 RESID 68 (I): CA 65.687 65.687 63.494 2.193 RESID 68 (I): CB 37.808 37.808 38.491 -0.683 RESID 68 (I): H 8.314 8.314 7.952 0.362 RESID 69 (E): HA 4.041 4.041 4.240 -0.199 RESID 69 (E): CA 60.105 60.105 58.255 1.850 RESID 69 (E): CB 29.366 29.366 29.068 0.298 RESID 69 (E): H 8.324 8.324 8.390 -0.066 RESID 70 (M): HA 4.040 4.040 4.765 -0.725 RESID 70 (M): CA 60.006 60.006 57.533 2.473 RESID 70 (M): CB 34.116 34.116 34.633 -0.517 RESID 70 (M): H 8.369 8.369 7.549 0.820 RESID 71 (V): HA 3.993 3.993 4.309 -0.316 RESID 71 (V): CA 65.626 65.626 64.905 0.721 RESID 71 (V): CB 31.191 31.191 30.455 0.736 RESID 71 (V): H 8.440 8.440 7.599 0.841 RESID 72 (E): HA 4.503 4.503 4.460 0.043 RESID 72 (E): CA 60.433 60.433 58.486 1.947 RESID 72 (E): CB 29.017 29.017 28.936 0.082 RESID 72 (E): H 8.811 8.811 7.838 0.973 RESID 74 (K): HA 3.922 3.922 4.100 -0.178 RESID 74 (K): CA 58.588 58.588 58.358 0.230 RESID 74 (K): CB 31.709 31.709 32.496 -0.787 RESID 74 (K): H 7.687 7.687 7.826 -0.139 RESID 75 (F): HA 4.440 4.440 4.405 0.035 RESID 75 (F): CA 58.772 58.772 58.620 0.152 RESID 75 (F): CB 39.379 39.379 39.589 -0.210 RESID 75 (F): H 8.127 8.127 7.886 0.241 RESID 76 (Q): HA 3.957 3.957 3.912 0.045 RESID 76 (Q): CA 56.795 56.795 57.281 -0.486 RESID 76 (Q): CB 26.072 26.072 26.387 -0.315 RESID 76 (Q): H 7.769 7.769 8.454 -0.685 RESID 77 (K): HA 4.574 4.574 4.584 -0.010 RESID 77 (K): CA 54.931 54.931 54.623 0.307 RESID 77 (K): CB 37.867 37.867 34.704 3.163 RESID 77 (K): H 7.503 7.503 7.643 -0.140 RESID 78 (R): HA 4.524 4.524 4.630 -0.106 RESID 78 (R): CA 54.593 54.593 55.043 -0.450 RESID 78 (R): CB 31.957 31.957 30.678 1.279 RESID 78 (R): H 8.090 8.090 8.542 -0.452 RESID 79 (V): HA 4.552 4.552 3.944 0.608 RESID 79 (V): CA 62.491 62.491 63.398 -0.907 RESID 79 (V): CB 31.697 31.697 32.222 -0.525 RESID 79 (V): H 10.154 10.154 8.557 1.597 RESID 80 (T): HA 4.604 4.604 4.602 0.002 RESID 80 (T): CA 62.781 62.781 61.569 1.212 RESID 80 (T): CB 69.455 69.455 69.282 0.173 RESID 80 (T): H 9.008 9.008 8.544 0.464 RESID 81 (D): HA 5.777 5.777 5.435 0.342 RESID 81 (D): CA 53.369 53.369 54.293 -0.924 RESID 81 (D): CB 47.963 47.963 45.370 2.593 RESID 81 (D): H 7.196 7.196 7.545 -0.349 RESID 82 (V): HA 5.518 5.518 4.644 0.874 RESID 82 (V): CA 59.651 59.651 60.191 -0.540 RESID 82 (V): CB 36.546 36.546 35.727 0.819 RESID 82 (V): H 9.421 9.421 9.123 0.298 RESID 83 (I): HA 4.460 4.460 4.850 -0.390 RESID 83 (I): CA 61.120 61.120 60.090 1.030 RESID 83 (I): CB 40.865 40.865 41.123 -0.258 RESID 83 (I): H 8.866 8.866 7.796 1.070 RESID 84 (I): HA 5.032 5.032 4.455 0.577 RESID 84 (I): CA 58.584 58.584 58.724 -0.140 RESID 84 (I): CB 37.842 37.842 37.473 0.369 RESID 84 (I): H 8.715 8.715 8.787 -0.072 RESID 85 (T): HA 4.403 4.403 4.100 0.303 RESID 85 (T): CA 64.356 64.356 63.613 0.743 RESID 85 (T): CB 69.979 69.979 69.654 0.325 RESID 85 (T): H 11.063 11.063 8.615 2.448 RESID 86 (H): HA 4.702 4.702 4.753 -0.051 RESID 86 (H): CB 28.009 28.009 30.706 -2.697 RESID 87 (A): HA 4.349 4.349 4.485 -0.136 RESID 87 (A): CA 51.960 51.960 51.543 0.417 RESID 87 (A): CB 17.679 17.679 18.326 -0.647 RESID 87 (A): H 8.799 8.799 8.534 0.265 RESID 88 (H): HA 5.411 5.411 4.639 0.772 RESID 88 (H): CA 52.906 52.906 55.441 -2.535 RESID 88 (H): CB 36.401 36.401 34.163 2.238 RESID 88 (H): H 6.125 6.125 7.989 -1.864 RESID 89 (A): HA 3.785 3.785 4.091 -0.306 RESID 89 (A): CA 56.391 56.391 54.888 1.503 RESID 89 (A): CB 20.186 20.186 19.522 0.664 RESID 90 (D): HA 2.755 2.755 3.865 -1.110 RESID 90 (D): CA 56.120 56.120 53.760 2.360 RESID 90 (D): CB 34.965 34.965 39.708 -4.743 RESID 90 (D): H 8.595 8.595 8.463 0.132 RESID 91 (R): HA 3.955 3.955 4.638 -0.683 RESID 91 (R): CA 54.973 54.973 56.663 -1.690 RESID 91 (R): CB 33.670 33.670 33.145 0.525 RESID 91 (R): H 6.699 6.699 7.770 -1.071 RESID 92 (I): HA 3.946 3.946 4.475 -0.529 RESID 92 (I): CA 61.175 61.175 60.362 0.813 RESID 92 (I): CB 42.947 42.947 36.668 6.279 RESID 92 (I): H 7.609 7.609 7.670 -0.061 RESID 93 (G): CA 47.620 47.620 47.642 -0.022 RESID 93 (G): H 8.290 8.290 7.680 0.610 RESID 94 (G): CA 44.662 44.662 43.916 0.745 RESID 94 (G): H 7.264 7.264 8.079 -0.815 RESID 95 (I): HA 3.922 3.922 3.678 0.244 RESID 95 (I): CA 64.048 64.048 63.622 0.426 RESID 95 (I): CB 38.544 38.544 38.356 0.188 RESID 95 (I): H 8.144 8.144 8.183 -0.039 RESID 96 (K): HA 3.937 3.937 4.054 -0.117 RESID 96 (K): CA 61.586 61.586 59.100 2.486 RESID 96 (K): CB 31.783 31.783 31.894 -0.111 RESID 96 (K): H 9.235 9.235 8.493 0.742 RESID 97 (T): HA 3.836 3.836 4.253 -0.417 RESID 97 (T): CA 67.649 67.649 65.513 2.137 RESID 97 (T): CB 68.340 68.340 69.269 -0.929 RESID 97 (T): H 7.922 7.922 8.008 -0.086 RESID 98 (L): HA 3.797 3.797 4.157 -0.360 RESID 98 (L): CA 58.337 58.337 57.375 0.962 RESID 98 (L): CB 39.572 39.572 41.738 -2.166 RESID 98 (L): H 7.707 7.707 7.358 0.349 RESID 99 (K): HA 4.090 4.090 4.360 -0.270 RESID 99 (K): H 8.288 8.288 8.372 -0.084 RESID 100 (E): HA 4.091 4.091 4.385 -0.294 RESID 100 (E): CA 59.684 59.684 57.482 2.202 RESID 100 (E): CB 29.818 29.818 31.113 -1.295 RESID 100 (E): H 8.482 8.482 7.762 0.720 RESID 101 (R): HA 4.413 4.413 4.354 0.059 RESID 101 (R): CA 55.872 55.872 57.216 -1.344 RESID 101 (R): CB 31.812 31.812 31.345 0.467 RESID 101 (R): H 7.492 7.492 7.719 -0.227 RESID 102 (G): CA 46.580 46.580 44.607 1.973 RESID 102 (G): H 7.870 7.870 7.711 0.159 RESID 103 (I): HA 3.591 3.591 4.114 -0.523 RESID 103 (I): CA 61.687 61.687 60.304 1.383 RESID 103 (I): CB 38.605 38.605 38.868 -0.263 RESID 103 (I): H 8.077 8.077 8.227 -0.150 RESID 104 (K): HA 3.982 3.982 4.257 -0.275 RESID 104 (K): CA 57.339 57.339 55.455 1.884 RESID 104 (K): CB 33.325 33.325 33.011 0.314 RESID 104 (K): H 7.430 7.430 8.083 -0.653 RESID 105 (A): HA 4.940 4.940 4.815 0.125 RESID 105 (A): CA 49.531 49.531 50.308 -0.777 RESID 105 (A): CB 18.313 18.313 19.629 -1.316 RESID 105 (A): H 8.607 8.607 8.765 -0.158 RESID 106 (H): HA 5.099 5.099 4.591 0.508 RESID 106 (H): CA 56.337 56.337 56.946 -0.609 RESID 106 (H): CB 29.845 29.845 30.396 -0.551 RESID 106 (H): H 9.275 9.275 9.071 0.204 RESID 107 (S): HA 4.984 4.984 4.778 0.206 RESID 107 (S): CA 58.758 58.758 56.872 1.886 RESID 107 (S): CB 67.454 67.454 67.025 0.429 RESID 107 (S): H 8.499 8.499 8.489 0.010 RESID 108 (T): HA 4.884 4.884 4.574 0.310 RESID 108 (T): CA 62.078 62.078 61.156 0.922 RESID 108 (T): CB 70.692 70.692 69.190 1.502 RESID 108 (T): H 10.133 10.133 8.338 1.795 RESID 109 (A): HA 4.142 4.142 4.169 -0.027 RESID 109 (A): CA 56.112 56.112 54.745 1.367 RESID 109 (A): CB 18.161 18.161 18.597 -0.436 RESID 109 (A): H 9.023 9.023 8.502 0.520 RESID 110 (L): HA 4.214 4.214 4.374 -0.160 RESID 110 (L): CA 58.030 58.030 57.379 0.651 RESID 110 (L): CB 41.126 41.126 42.133 -1.007 RESID 110 (L): H 8.186 8.186 7.974 0.212 RESID 111 (T): HA 4.072 4.072 3.991 0.081 RESID 111 (T): CA 66.640 66.640 66.358 0.283 RESID 111 (T): CB 67.838 67.838 68.463 -0.625 RESID 111 (T): H 8.100 8.100 8.123 -0.023 RESID 112 (A): HA 3.830 3.830 4.516 -0.686 RESID 112 (A): CA 56.145 56.145 52.196 3.950 RESID 112 (A): CB 17.510 17.510 18.955 -1.445 RESID 112 (A): H 7.431 7.431 7.367 0.064 RESID 113 (E): HA 4.080 4.080 4.421 -0.341 RESID 113 (E): CA 59.571 59.571 57.862 1.709 RESID 113 (E): CB 29.823 29.823 31.511 -1.688 RESID 113 (E): H 7.959 7.959 8.281 -0.322 RESID 114 (L): HA 4.059 4.059 4.629 -0.570 RESID 114 (L): CA 58.025 58.025 55.431 2.594 RESID 114 (L): CB 41.384 41.384 40.797 0.587 RESID 114 (L): H 8.502 8.502 7.729 0.773 RESID 115 (A): HA 4.081 4.081 4.187 -0.106 RESID 115 (A): CA 56.410 56.410 55.483 0.928 RESID 115 (A): CB 18.856 18.856 18.465 0.391 RESID 115 (A): H 8.825 8.825 8.016 0.809 RESID 116 (K): HA 4.341 4.341 4.359 -0.018 RESID 116 (K): CA 59.528 59.528 58.722 0.806 RESID 116 (K): CB 32.562 32.562 32.026 0.536 RESID 116 (K): H 7.623 7.623 8.401 -0.778 RESID 117 (K): HA 4.093 4.093 4.079 0.014 RESID 117 (K): CA 59.476 59.476 58.834 0.642 RESID 117 (K): CB 32.736 32.736 31.913 0.823 RESID 117 (K): H 8.064 8.064 8.146 -0.082 RESID 118 (N): HA 4.885 4.885 4.718 0.167 RESID 118 (N): CA 53.574 53.574 53.630 -0.056 RESID 118 (N): CB 39.801 39.801 39.722 0.079 RESID 118 (N): H 7.952 7.952 7.835 0.117 RESID 119 (G): CA 46.203 46.203 44.725 1.478 RESID 119 (G): H 7.761 7.761 7.533 0.228 RESID 120 (Y): HA 4.813 4.813 4.761 0.052 RESID 120 (Y): CA 57.818 57.818 57.148 0.670 RESID 120 (Y): CB 40.701 40.701 39.475 1.226 RESID 120 (Y): H 8.246 8.246 8.086 0.160 RESID 121 (E): HA 4.141 4.141 4.212 -0.071 RESID 121 (E): CA 57.223 57.223 55.852 1.371 RESID 121 (E): CB 30.552 30.552 30.472 0.080 RESID 121 (E): H 7.984 7.984 8.907 -0.923 RESID 122 (E): HA 4.383 4.383 4.545 -0.162 RESID 122 (E): CA 55.488 55.488 54.090 1.398 RESID 122 (E): CB 31.831 31.831 29.170 2.661 RESID 122 (E): H 8.252 8.252 8.593 -0.341 RESID 123 (P): HA 4.736 4.736 4.381 0.355 RESID 123 (P): CB 31.276 31.276 33.004 -1.728 RESID 124 (L): HA 3.992 3.992 3.963 0.029 RESID 124 (L): CA 58.045 58.045 56.432 1.613 RESID 124 (L): CB 44.224 44.224 42.071 2.153 RESID 124 (L): H 8.782 8.782 8.549 0.233 RESID 125 (G): CA 47.343 47.343 46.157 1.186 RESID 125 (G): H 7.380 7.380 8.269 -0.889 RESID 126 (D): HA 4.453 4.453 4.791 -0.338 RESID 126 (D): CA 54.623 54.623 52.674 1.949 RESID 126 (D): CB 40.482 40.482 40.902 -0.420 RESID 126 (D): H 9.730 9.730 7.856 1.874 RESID 127 (L): HA 4.394 4.394 4.622 -0.228 RESID 127 (L): CA 54.980 54.980 53.925 1.055 RESID 127 (L): CB 41.331 41.331 44.084 -2.753 RESID 127 (L): H 8.495 8.495 7.725 0.770 RESID 128 (Q): HA 4.523 4.523 4.481 0.042 RESID 128 (Q): CA 54.631 54.631 55.569 -0.938 RESID 128 (Q): CB 29.933 29.933 29.954 -0.021 RESID 128 (Q): H 7.918 7.918 8.439 -0.521 RESID 129 (T): HA 4.411 4.411 4.091 0.320 RESID 129 (T): CA 68.993 68.993 66.286 2.707 RESID 129 (T): CB 67.810 67.810 68.742 -0.932 RESID 129 (T): H 8.406 8.406 8.211 0.195 RESID 130 (V): HA 5.127 5.127 4.703 0.424 RESID 130 (V): CA 62.323 62.323 61.667 0.656 RESID 130 (V): CB 34.776 34.776 33.356 1.420 RESID 130 (V): H 7.544 7.544 7.868 -0.324 RESID 131 (T): HA 4.699 4.699 4.657 0.042 RESID 131 (T): CB 71.610 71.610 71.013 0.597 RESID 131 (T): H 8.658 8.658 8.004 0.654 RESID 132 (N): HA 5.386 5.386 4.886 0.500 RESID 132 (N): CA 53.824 53.824 52.667 1.157 RESID 132 (N): CB 41.101 41.101 39.870 1.231 RESID 132 (N): H 8.973 8.973 8.580 0.393 RESID 133 (L): HA 4.505 4.505 4.341 0.164 RESID 133 (L): CA 53.926 53.926 54.304 -0.378 RESID 133 (L): CB 45.807 45.807 42.660 3.147 RESID 133 (L): H 9.203 9.203 8.521 0.682 RESID 134 (K): HA 4.791 4.791 4.444 0.347 RESID 134 (K): CA 55.768 55.768 55.850 -0.082 RESID 134 (K): CB 35.159 35.159 33.362 1.797 RESID 134 (K): H 8.014 8.014 7.562 0.452 RESID 135 (F): HA 4.815 4.815 4.827 -0.012 RESID 135 (F): CA 55.734 55.734 55.754 -0.020 RESID 135 (F): CB 41.083 41.083 37.298 3.785 RESID 135 (F): H 8.700 8.700 8.657 0.043 RESID 136 (G): CA 47.889 47.889 46.849 1.040 RESID 136 (G): H 8.844 8.844 8.157 0.687 RESID 137 (N): HA 4.710 4.710 4.888 -0.178 RESID 137 (N): CB 38.567 38.567 39.272 -0.705 RESID 138 (M): HA 5.112 5.112 4.734 0.378 RESID 138 (M): CA 55.276 55.276 55.173 0.103 RESID 138 (M): CB 34.375 34.375 36.242 -1.867 RESID 138 (M): H 8.281 8.281 7.182 1.099 RESID 139 (K): HA 4.757 4.757 4.479 0.278 RESID 139 (K): CB 35.153 35.153 34.463 0.690 RESID 139 (K): H 7.912 7.912 8.508 -0.596 RESID 140 (V): HA 4.673 4.673 4.273 0.400 RESID 140 (V): CB 36.675 36.675 35.407 1.268 RESID 140 (V): H 8.641 8.641 8.370 0.271 RESID 141 (E): HA 5.797 5.797 5.290 0.507 RESID 141 (E): CA 54.443 54.443 54.039 0.404 RESID 141 (E): CB 34.480 34.480 33.582 0.898 RESID 141 (E): H 9.505 9.505 9.156 0.349 RESID 142 (T): HA 5.456 5.456 5.101 0.355 RESID 142 (T): CA 60.767 60.767 61.170 -0.404 RESID 142 (T): CB 69.189 69.189 70.555 -1.366 RESID 142 (T): H 9.574 9.574 8.303 1.271 RESID 143 (F): HA 6.015 6.015 4.945 1.070 RESID 143 (F): CA 54.928 54.928 57.899 -2.971 RESID 143 (F): CB 43.210 43.210 43.001 0.209 RESID 143 (F): H 8.716 8.716 8.176 0.540 RESID 144 (Y): HA 5.259 5.259 4.676 0.583 RESID 144 (Y): CA 53.578 53.578 53.300 0.278 RESID 144 (Y): CB 38.782 38.782 39.002 -0.220 RESID 144 (Y): H 8.822 8.822 8.021 0.801 RESID 145 (P): HA 3.721 3.721 3.812 -0.091 RESID 145 (P): CA 62.689 62.689 62.672 0.016 RESID 145 (P): CB 32.733 32.733 32.064 0.669 RESID 146 (G): CA 43.650 43.650 43.752 -0.102 RESID 147 (K): HA 4.046 4.046 4.313 -0.267 RESID 147 (K): CA 56.338 56.338 56.188 0.150 RESID 147 (K): CB 34.464 34.464 32.977 1.487 RESID 147 (K): H 7.888 7.888 8.139 -0.251 RESID 148 (G): CA 47.784 47.784 46.527 1.257 RESID 148 (G): H 7.902 7.902 8.044 -0.142 RESID 149 (H): HA 3.054 3.054 3.599 -0.545 RESID 149 (H): CA 59.464 59.464 58.084 1.380 RESID 149 (H): CB 27.613 27.613 30.261 -2.648 RESID 149 (H): H 6.713 6.713 7.639 -0.926 RESID 150 (T): HA 4.663 4.663 4.674 -0.011 RESID 150 (T): CB 73.401 73.401 71.471 1.930 RESID 150 (T): H 7.394 7.394 7.195 0.199 RESID 151 (E): HA 3.529 3.529 4.313 -0.784 RESID 151 (E): CA 58.556 58.556 57.938 0.618 RESID 151 (E): CB 30.848 30.848 29.993 0.855 RESID 151 (E): H 9.758 9.758 8.874 0.884 RESID 152 (D): HA 4.467 4.467 4.834 -0.367 RESID 152 (D): CA 53.927 53.927 53.212 0.715 RESID 152 (D): CB 42.095 42.095 42.308 -0.213 RESID 152 (D): H 9.582 9.582 7.736 1.846 RESID 153 (N): HA 4.685 4.685 4.802 -0.117 RESID 153 (N): CB 39.479 39.479 38.638 0.841 RESID 153 (N): H 6.489 6.489 8.044 -1.555 RESID 154 (I): HA 5.409 5.409 4.854 0.555 RESID 154 (I): CA 60.070 60.070 59.210 0.860 RESID 154 (I): CB 42.288 42.288 42.425 -0.137 RESID 154 (I): H 8.274 8.274 7.944 0.330 RESID 155 (V): HA 5.109 5.109 4.749 0.360 RESID 155 (V): CA 59.161 59.161 60.643 -1.482 RESID 155 (V): CB 33.993 33.993 35.160 -1.167 RESID 155 (V): H 9.170 9.170 8.564 0.606 RESID 156 (V): HA 5.128 5.128 4.233 0.895 RESID 156 (V): CA 61.281 61.281 62.654 -1.373 RESID 156 (V): CB 35.034 35.034 32.204 2.830 RESID 156 (V): H 7.945 7.945 8.116 -0.171 RESID 157 (W): HA 5.538 5.538 5.246 0.292 RESID 157 (W): CA 54.631 54.631 55.620 -0.989 RESID 157 (W): CB 34.499 34.499 33.009 1.490 RESID 157 (W): H 10.210 10.210 9.451 0.759 RESID 158 (L): HA 5.175 5.175 4.648 0.527 RESID 158 (L): CA 50.707 50.707 51.317 -0.610 RESID 158 (L): CB 41.517 41.517 43.173 -1.657 RESID 158 (L): H 7.972 7.972 8.198 -0.226 RESID 159 (P): HA 3.677 3.677 4.173 -0.496 RESID 159 (P): CA 64.344 64.344 63.738 0.606 RESID 159 (P): CB 32.898 32.898 31.875 1.023 RESID 160 (Q): HA 3.935 3.935 3.905 0.030 RESID 160 (Q): CA 57.495 57.495 57.226 0.269 RESID 160 (Q): CB 28.617 28.617 29.034 -0.417 RESID 160 (Q): H 8.800 8.800 8.122 0.678 RESID 161 (Y): HA 4.698 4.698 4.562 0.136 RESID 161 (Y): CB 42.442 42.442 39.034 3.408 RESID 161 (Y): H 6.788 6.788 7.186 -0.398 RESID 162 (N): HA 3.369 3.369 3.722 -0.353 RESID 162 (N): CA 55.070 55.070 54.363 0.707 RESID 162 (N): CB 36.210 36.210 36.994 -0.784 RESID 162 (N): H 7.515 7.515 8.073 -0.558 RESID 163 (I): HA 4.525 4.525 4.457 0.068 RESID 163 (I): CA 60.702 60.702 61.131 -0.429 RESID 163 (I): CB 41.734 41.734 38.949 2.785 RESID 163 (I): H 6.222 6.222 7.233 -1.011 RESID 164 (L): HA 5.318 5.318 5.297 0.021 RESID 164 (L): CA 52.946 52.946 53.329 -0.383 RESID 164 (L): CB 46.438 46.438 46.353 0.085 RESID 164 (L): H 8.891 8.891 9.332 -0.441 RESID 165 (V): HA 4.307 4.307 4.563 -0.256 RESID 165 (V): CA 62.304 62.304 61.246 1.058 RESID 165 (V): CB 30.070 30.070 30.620 -0.550 RESID 165 (V): H 10.410 10.410 8.538 1.872 RESID 166 (G): CA 46.043 46.043 46.351 -0.308 RESID 166 (G): H 8.498 8.498 8.700 -0.202 RESID 167 (G): CA 45.572 45.572 44.632 0.940 RESID 167 (G): H 7.850 7.850 8.127 -0.277 RESID 168 (C): HA 4.390 4.390 4.060 0.330 RESID 168 (C): CA 62.028 62.028 61.696 0.332 RESID 168 (C): CB 27.570 27.570 25.641 1.929 RESID 168 (C): H 8.294 8.294 8.609 -0.315 RESID 169 (L): HA 3.938 3.938 4.222 -0.284 RESID 169 (L): CA 56.617 56.617 57.453 -0.836 RESID 169 (L): CB 44.233 44.233 42.515 1.718 RESID 169 (L): H 6.691 6.691 7.784 -1.093 RESID 170 (V): HA 4.458 4.458 4.125 0.333 RESID 170 (V): CA 60.979 60.979 62.573 -1.594 RESID 170 (V): CB 34.100 34.100 30.628 3.471 RESID 170 (V): H 7.590 7.590 7.495 0.095 RESID 171 (K): H 8.497 8.497 8.344 0.153 RESID 172 (S): HA 4.545 4.545 4.682 -0.137 RESID 172 (S): CA 58.000 58.000 57.272 0.728 RESID 172 (S): CB 64.511 64.511 65.564 -1.053 RESID 172 (S): H 8.291 8.291 8.407 -0.116 RESID 173 (T): HA 3.161 3.161 4.172 -1.011 RESID 173 (T): CA 65.228 65.228 65.048 0.180 RESID 173 (T): CB 68.382 68.382 68.562 -0.180 RESID 173 (T): H 8.340 8.340 8.697 -0.357 RESID 174 (S): HA 4.307 4.307 4.636 -0.329 RESID 174 (S): CA 59.126 59.126 57.457 1.669 RESID 174 (S): CB 63.675 63.675 62.679 0.996 RESID 174 (S): H 7.940 7.940 8.342 -0.402 RESID 175 (A): HA 4.521 4.521 4.636 -0.115 RESID 175 (A): CA 52.975 52.975 51.492 1.482 RESID 175 (A): CB 19.955 19.955 21.324 -1.369 RESID 175 (A): H 7.733 7.733 7.646 0.087 RESID 176 (K): HA 4.581 4.581 4.341 0.240 RESID 176 (K): CA 55.233 55.233 56.235 -1.002 RESID 176 (K): CB 33.382 33.382 32.998 0.384 RESID 176 (K): H 8.903 8.903 8.629 0.274 RESID 177 (D): HA 4.684 4.684 4.778 -0.094 RESID 177 (D): CB 43.202 43.202 41.709 1.493 RESID 177 (D): H 7.858 7.858 7.335 0.523 RESID 178 (L): HA 3.985 3.985 4.089 -0.104 RESID 178 (L): CA 56.328 56.328 56.395 -0.067 RESID 178 (L): CB 42.563 42.563 41.946 0.617 RESID 178 (L): H 8.430 8.430 8.592 -0.162 RESID 179 (G): CA 45.711 45.711 44.584 1.127 RESID 179 (G): H 8.880 8.880 7.904 0.976 RESID 180 (N): HA 4.772 4.772 4.651 0.121 RESID 180 (N): CA 54.360 54.360 53.264 1.096 RESID 180 (N): CB 38.302 38.302 38.462 -0.160 RESID 181 (V): HA 4.706 4.706 4.471 0.235 RESID 181 (V): CB 31.764 31.764 31.778 -0.014 RESID 181 (V): H 8.776 8.776 8.086 0.690 RESID 182 (A): HA 4.138 4.138 4.077 0.061 RESID 182 (A): CA 56.081 56.081 54.470 1.611 RESID 182 (A): CB 18.661 18.661 18.590 0.071 RESID 182 (A): H 8.170 8.170 8.099 0.071 RESID 183 (D): HA 4.941 4.941 4.686 0.255 RESID 183 (D): CA 53.039 53.039 53.242 -0.203 RESID 183 (D): CB 42.226 42.226 40.716 1.510 RESID 183 (D): H 7.837 7.837 8.579 -0.742 RESID 184 (A): HA 4.356 4.356 4.321 0.035 RESID 184 (A): CA 51.689 51.689 50.881 0.808 RESID 184 (A): CB 22.565 22.565 21.856 0.709 RESID 184 (A): H 6.954 6.954 7.042 -0.088 RESID 185 (Y): HA 4.599 4.599 4.744 -0.145 RESID 185 (Y): CA 57.120 57.120 57.302 -0.182 RESID 185 (Y): CB 38.673 38.673 37.189 1.484 RESID 185 (Y): H 8.883 8.883 8.635 0.248 RESID 186 (V): HA 4.099 4.099 3.939 0.160 RESID 186 (V): CA 67.481 67.481 65.966 1.514 RESID 186 (V): CB 31.929 31.929 31.745 0.184 RESID 186 (V): H 8.659 8.659 8.263 0.396 RESID 187 (N): HA 4.780 4.780 4.566 0.214 RESID 187 (N): CA 55.924 55.924 55.633 0.291 RESID 187 (N): CB 38.271 38.271 38.611 -0.341 RESID 187 (N): H 8.861 8.861 8.534 0.327 RESID 188 (E): HA 4.504 4.504 4.555 -0.051 RESID 188 (E): CA 58.248 58.248 56.270 1.978 RESID 188 (E): CB 31.277 31.277 30.453 0.824 RESID 188 (E): H 7.894 7.894 8.005 -0.111 RESID 189 (W): HA 4.717 4.717 4.529 0.188 RESID 189 (W): CB 31.079 31.079 29.304 1.775 RESID 189 (W): H 7.922 7.922 8.591 -0.669 RESID 190 (S): HA 4.002 4.002 4.156 -0.154 RESID 190 (S): CA 62.411 62.411 61.587 0.824 RESID 190 (S): CB 62.212 62.212 62.661 -0.449 RESID 190 (S): H 8.582 8.582 8.173 0.409 RESID 191 (T): HA 4.016 4.016 4.175 -0.159 RESID 191 (T): CA 66.619 66.619 66.259 0.360 RESID 191 (T): CB 68.763 68.763 68.561 0.202 RESID 191 (T): H 7.603 7.603 8.079 -0.476 RESID 192 (S): HA 4.230 4.230 4.334 -0.104 RESID 192 (S): CA 62.522 62.522 60.800 1.722 RESID 192 (S): CB 62.300 62.300 63.154 -0.854 RESID 192 (S): H 8.461 8.461 8.033 0.428 RESID 193 (I): HA 3.731 3.731 3.895 -0.164 RESID 193 (I): CA 64.669 64.669 63.014 1.655 RESID 193 (I): CB 36.122 36.122 36.400 -0.278 RESID 193 (I): H 8.164 8.164 8.344 -0.180 RESID 194 (E): HA 4.049 4.049 4.054 -0.005 RESID 194 (E): CA 60.830 60.830 59.471 1.359 RESID 194 (E): CB 29.302 29.302 28.976 0.326 RESID 194 (E): H 8.631 8.631 7.920 0.711 RESID 195 (N): HA 4.542 4.542 4.697 -0.155 RESID 195 (N): CA 55.906 55.906 55.178 0.728 RESID 195 (N): CB 37.672 37.672 38.618 -0.946 RESID 195 (N): H 8.655 8.655 7.612 1.043 RESID 196 (V): HA 3.591 3.591 4.067 -0.476 RESID 196 (V): CA 67.745 67.745 65.019 2.726 RESID 196 (V): CB 31.762 31.762 31.812 -0.050 RESID 196 (V): H 7.733 7.733 7.912 -0.179 RESID 197 (L): HA 4.000 4.000 4.787 -0.787 RESID 197 (L): CA 57.727 57.727 55.633 2.094 RESID 197 (L): CB 42.667 42.667 41.722 0.945 RESID 197 (L): H 8.166 8.166 7.300 0.866 RESID 198 (K): HA 3.946 3.946 4.374 -0.428 RESID 198 (K): CA 58.239 58.239 57.240 0.999 RESID 198 (K): CB 33.405 33.405 32.993 0.412 RESID 198 (K): H 8.015 8.015 7.535 0.480 RESID 199 (R): HA 3.613 3.613 4.407 -0.794 RESID 199 (R): CA 58.809 58.809 57.816 0.993 RESID 199 (R): CB 30.691 30.691 32.422 -1.731 RESID 199 (R): H 7.088 7.088 7.608 -0.520 RESID 200 (Y): HA 4.414 4.414 4.248 0.166 RESID 200 (Y): CA 55.158 55.158 56.227 -1.069 RESID 200 (Y): CB 36.936 36.936 37.563 -0.627 RESID 200 (Y): H 7.236 7.236 7.582 -0.346 RESID 201 (R): HA 4.256 4.256 4.047 0.209 RESID 201 (R): CA 57.356 57.356 57.887 -0.531 RESID 201 (R): CB 30.966 30.966 29.660 1.306 RESID 201 (R): H 7.847 7.847 8.016 -0.169 RESID 202 (N): HA 4.965 4.965 4.606 0.359 RESID 202 (N): CA 52.781 52.781 53.860 -1.079 RESID 202 (N): CB 38.880 38.880 37.937 0.943 RESID 202 (N): H 8.518 8.518 8.226 0.292 RESID 203 (I): HA 4.075 4.075 4.630 -0.555 RESID 203 (I): CA 63.082 63.082 60.655 2.427 RESID 203 (I): CB 41.373 41.373 40.698 0.675 RESID 203 (I): H 8.216 8.216 7.897 0.319 RESID 204 (N): HA 5.117 5.117 4.684 0.433 RESID 204 (N): CA 54.624 54.624 54.389 0.235 RESID 204 (N): CB 40.022 40.022 40.054 -0.032 RESID 204 (N): H 9.379 9.379 9.059 0.320 RESID 205 (A): HA 4.989 4.989 4.747 0.242 RESID 205 (A): CA 51.751 51.751 52.048 -0.297 RESID 205 (A): CB 22.065 22.065 21.358 0.707 RESID 205 (A): H 7.410 7.410 7.501 -0.091 RESID 206 (V): HA 5.295 5.295 4.883 0.412 RESID 206 (V): CA 60.433 60.433 60.978 -0.545 RESID 206 (V): CB 34.781 34.781 34.339 0.442 RESID 206 (V): H 8.749 8.749 8.498 0.251 RESID 207 (V): HA 4.614 4.614 4.540 0.074 RESID 207 (V): CB 34.005 34.005 32.415 1.590 RESID 207 (V): H 8.957 8.957 9.115 -0.158 RESID 208 (P): HA 4.833 4.833 4.741 0.092 RESID 208 (P): CA 62.246 62.246 62.928 -0.682 RESID 208 (P): CB 32.790 32.790 32.623 0.167 RESID 209 (G): CA 47.562 47.562 45.457 2.105 RESID 209 (G): H 7.194 7.194 8.257 -1.063 RESID 210 (H): HA 4.567 4.567 5.117 -0.550 RESID 210 (H): CA 55.305 55.305 55.323 -0.018 RESID 210 (H): CB 31.061 31.061 32.975 -1.914 RESID 210 (H): H 7.725 7.725 7.378 0.347 RESID 211 (G): CA 44.100 44.100 45.223 -1.123 RESID 211 (G): H 9.240 9.240 8.358 0.882 RESID 212 (E): HA 4.255 4.255 4.469 -0.214 RESID 212 (E): CA 57.416 57.416 54.998 2.418 RESID 212 (E): CB 30.621 30.621 32.115 -1.494 RESID 212 (E): H 8.272 8.272 8.206 0.066 RESID 213 (V): HA 3.916 3.916 4.365 -0.449 RESID 213 (V): CA 64.124 64.124 62.667 1.457 RESID 213 (V): CB 32.553 32.553 31.919 0.635 RESID 213 (V): H 8.336 8.336 8.433 -0.097 RESID 214 (G): CA 46.137 46.137 45.825 0.312 RESID 214 (G): H 8.127 8.127 9.006 -0.879 RESID 215 (D): HA 4.916 4.916 4.722 0.194 RESID 215 (D): CA 52.956 52.956 53.650 -0.694 RESID 215 (D): CB 41.904 41.904 41.775 0.129 RESID 215 (D): H 8.396 8.396 7.830 0.566 RESID 216 (K): HA 3.964 3.964 4.144 -0.180 RESID 216 (K): CA 60.209 60.209 58.795 1.414 RESID 216 (K): CB 32.629 32.629 31.925 0.704 RESID 216 (K): H 8.658 8.658 8.771 -0.113 RESID 217 (G): CA 47.400 47.400 46.733 0.667 RESID 217 (G): H 9.270 9.270 7.883 1.387 RESID 218 (L): HA 4.278 4.278 4.278 -0.000 RESID 218 (L): CA 59.919 59.919 56.916 3.003 RESID 218 (L): CB 41.844 41.844 42.013 -0.169 RESID 218 (L): H 8.500 8.500 7.838 0.662 RESID 219 (L): HA 4.052 4.052 4.115 -0.063 RESID 219 (L): CA 60.061 60.061 58.741 1.320 RESID 219 (L): CB 40.768 40.768 41.924 -1.156 RESID 219 (L): H 8.055 8.055 7.903 0.152 RESID 220 (L): HA 4.098 4.098 4.005 0.093 RESID 220 (L): CA 58.225 58.225 57.920 0.305 RESID 220 (L): CB 40.447 40.447 40.948 -0.501 RESID 220 (L): H 6.978 6.978 7.537 -0.559 RESID 221 (H): HA 4.525 4.525 4.352 0.173 RESID 221 (H): CA 58.983 58.983 59.197 -0.214 RESID 221 (H): CB 30.038 30.038 29.223 0.815 RESID 221 (H): H 8.833 8.833 7.855 0.978 RESID 222 (T): HA 4.457 4.457 3.731 0.726 RESID 222 (T): CA 68.959 68.959 66.530 2.429 RESID 222 (T): CB 68.872 68.872 68.529 0.343 RESID 222 (T): H 7.693 7.693 7.767 -0.074 RESID 223 (L): HA 3.916 3.916 4.001 -0.085 RESID 223 (L): CA 58.587 58.587 57.817 0.770 RESID 223 (L): CB 41.673 41.673 41.477 0.196 RESID 223 (L): H 7.479 7.479 7.908 -0.429 RESID 224 (D): HA 4.359 4.359 4.591 -0.232 RESID 224 (D): CA 57.672 57.672 55.477 2.195 RESID 224 (D): CB 40.495 40.495 41.602 -1.107 RESID 224 (D): H 7.707 7.707 7.855 -0.148 RESID 225 (L): HA 3.991 3.991 4.450 -0.459 RESID 225 (L): CA 56.484 56.484 54.246 2.238 RESID 225 (L): CB 42.498 42.498 43.158 -0.660 RESID 225 (L): H 7.405 7.405 7.710 -0.305 RESID 226 (L): HA 4.055 4.055 4.507 -0.452 RESID 226 (L): CA 55.487 55.487 54.362 1.125 RESID 226 (L): CB 43.958 43.958 42.305 1.653 RESID 226 (L): H 7.078 7.078 7.550 -0.472 N HA C CA CB H RESID 4 (V): ----- 0.298 ----- -0.868 0.642 -0.145 RESID 5 (E): ----- -0.126 ----- 1.125 -0.940 0.103 RESID 6 (K): ----- -0.080 ----- 0.366 0.394 -0.085 RESID 7 (T): ----- 0.202 ----- -0.733 1.114 -0.106 RESID 8 (V): ----- 0.670 ----- -0.504 2.225 0.423 RESID 9 (I): ----- 0.147 ----- -0.149 1.822 0.814 RESID 10 (K): ----- 0.333 ----- -0.072 3.579 0.172 RESID 11 (N): ----- 0.237 ----- -0.599 -0.940 0.381 RESID 12 (E): ----- 0.148 ----- 1.453 0.636 0.167 RESID 13 (T): ----- 0.181 ----- -1.241 0.693 -0.364 RESID 14 (G): ----- ----- ----- 0.863 ----- -0.544 RESID 15 (T): ----- -0.007 ----- -2.822 0.665 0.355 RESID 16 (I): ----- 0.341 ----- 1.011 3.132 -0.406 RESID 17 (S): ----- 0.096 ----- 0.201 1.478 0.768 RESID 18 (I): ----- 0.892 ----- -0.483 1.002 0.873 RESID 19 (S): ----- 0.928 ----- 0.128 1.531 1.107 RESID 20 (Q): ----- -0.225 ----- 2.978 1.838 -0.147 RESID 21 (L): ----- 0.588 ----- -0.247 0.812 0.203 RESID 22 (N): ----- -0.137 ----- -0.138 -0.001 0.907 RESID 23 (K): ----- -0.538 ----- 3.792 -1.241 ----- RESID 24 (N): ----- 0.244 ----- 1.308 -0.787 0.409 RESID 25 (V): ----- -0.444 ----- 1.534 -0.625 0.011 RESID 26 (W): ----- -0.026 ----- 0.132 -1.778 0.008 RESID 27 (V): ----- 0.217 ----- 1.256 1.483 1.202 RESID 28 (H): ----- 0.850 ----- -0.942 3.662 -0.170 RESID 29 (T): ----- 1.258 ----- 0.143 3.062 0.660 RESID 30 (E): ----- 1.374 ----- -1.140 3.487 0.564 RESID 31 (L): ----- 0.158 ----- ----- 0.577 0.846 RESID 32 (G): ----- ----- ----- -0.747 ----- 0.189 RESID 33 (S): ----- 0.402 ----- -0.181 0.678 -0.000 RESID 34 (F): ----- 0.436 ----- ----- 3.642 -0.337 RESID 35 (N): ----- -0.136 ----- -0.083 0.949 ----- RESID 36 (G): ----- ----- ----- 0.842 ----- 0.515 RESID 37 (E): ----- 0.089 ----- 0.034 1.746 -0.015 RESID 38 (A): ----- 0.509 ----- -1.069 -0.052 -0.231 RESID 39 (V): ----- 0.267 ----- 0.901 2.462 0.801 RESID 40 (P): ----- 0.645 ----- 0.121 1.169 ----- RESID 41 (S): ----- -0.381 ----- ----- 0.180 -0.319 RESID 42 (N): ----- 1.760 ----- -1.299 3.568 0.725 RESID 43 (G): ----- ----- ----- -0.406 ----- 0.689 RESID 44 (L): ----- 0.661 ----- -2.101 3.393 1.018 RESID 45 (V): ----- -0.390 ----- 1.954 2.190 0.904 RESID 46 (L): ----- 0.392 ----- -0.708 -0.044 0.472 RESID 47 (N): ----- -0.198 ----- ----- -0.190 0.366 RESID 48 (T): ----- 0.522 ----- -0.332 0.898 -0.363 RESID 49 (S): ----- -0.361 ----- 1.077 -0.886 ----- RESID 50 (K): ----- 0.232 ----- ----- 0.241 0.405 RESID 51 (G): ----- ----- ----- -0.305 ----- -0.333 RESID 52 (L): ----- 0.500 ----- -0.987 0.482 0.795 RESID 53 (V): ----- -0.101 ----- -1.013 -0.119 0.875 RESID 54 (L): ----- 0.472 ----- -0.968 -1.137 0.596 RESID 55 (V): ----- 0.459 ----- 0.886 0.177 0.644 RESID 56 (D): ----- 0.463 ----- ----- 0.907 0.640 RESID 57 (S): ----- -0.004 ----- -3.039 1.362 -0.067 RESID 58 (S): ----- -0.165 ----- 0.945 -0.240 -0.501 RESID 59 (W): ----- -0.411 ----- -0.908 1.708 -1.148 RESID 60 (D): ----- -0.409 ----- -0.154 -1.512 -0.644 RESID 61 (D): ----- 0.284 ----- 1.325 1.778 -0.176 RESID 62 (K): ----- -0.037 ----- 1.472 0.412 -0.317 RESID 63 (L): ----- 0.055 ----- 0.810 2.129 1.776 RESID 64 (T): ----- 0.465 ----- 0.978 0.311 -0.650 RESID 65 (K): ----- -0.197 ----- 1.550 0.191 0.571 RESID 66 (E): ----- -0.092 ----- ----- 0.195 -0.141 RESID 67 (L): ----- -0.304 ----- 2.215 -1.077 0.941 RESID 68 (I): ----- -0.833 ----- 2.193 -0.683 0.362 RESID 69 (E): ----- -0.199 ----- 1.850 0.298 -0.066 RESID 70 (M): ----- -0.725 ----- 2.473 -0.517 0.820 RESID 71 (V): ----- -0.316 ----- 0.721 0.736 0.841 RESID 72 (E): ----- 0.043 ----- 1.947 0.082 0.973 RESID 74 (K): ----- -0.178 ----- 0.230 -0.787 -0.139 RESID 75 (F): ----- 0.035 ----- 0.152 -0.210 0.241 RESID 76 (Q): ----- 0.045 ----- -0.486 -0.315 -0.685 RESID 77 (K): ----- -0.010 ----- 0.307 3.163 -0.140 RESID 78 (R): ----- -0.106 ----- -0.450 1.279 -0.452 RESID 79 (V): ----- 0.608 ----- -0.907 -0.525 1.597 RESID 80 (T): ----- 0.002 ----- 1.212 0.173 0.464 RESID 81 (D): ----- 0.342 ----- -0.924 2.593 -0.349 RESID 82 (V): ----- 0.874 ----- -0.540 0.819 0.298 RESID 83 (I): ----- -0.390 ----- 1.030 -0.258 1.070 RESID 84 (I): ----- 0.577 ----- -0.140 0.369 -0.072 RESID 85 (T): ----- 0.303 ----- 0.743 0.325 2.448 RESID 86 (H): ----- -0.051 ----- ----- -2.697 ----- RESID 87 (A): ----- -0.136 ----- 0.417 -0.647 0.265 RESID 88 (H): ----- 0.772 ----- -2.535 2.238 -1.864 RESID 89 (A): ----- -0.306 ----- 1.503 0.664 ----- RESID 90 (D): ----- -1.110 ----- 2.360 -4.743 0.132 RESID 91 (R): ----- -0.683 ----- -1.690 0.525 -1.071 RESID 92 (I): ----- -0.529 ----- 0.813 6.279 -0.061 RESID 93 (G): ----- ----- ----- -0.022 ----- 0.610 RESID 94 (G): ----- ----- ----- 0.745 ----- -0.815 RESID 95 (I): ----- 0.244 ----- 0.426 0.188 -0.039 RESID 96 (K): ----- -0.117 ----- 2.486 -0.111 0.742 RESID 97 (T): ----- -0.417 ----- 2.137 -0.929 -0.086 RESID 98 (L): ----- -0.360 ----- 0.962 -2.166 0.349 RESID 99 (K): ----- -0.270 ----- ----- ----- -0.084 RESID 100 (E): ----- -0.294 ----- 2.202 -1.295 0.720 RESID 101 (R): ----- 0.059 ----- -1.344 0.467 -0.227 RESID 102 (G): ----- ----- ----- 1.973 ----- 0.159 RESID 103 (I): ----- -0.523 ----- 1.383 -0.263 -0.150 RESID 104 (K): ----- -0.275 ----- 1.884 0.314 -0.653 RESID 105 (A): ----- 0.125 ----- -0.777 -1.316 -0.158 RESID 106 (H): ----- 0.508 ----- -0.609 -0.551 0.204 RESID 107 (S): ----- 0.206 ----- 1.886 0.429 0.010 RESID 108 (T): ----- 0.310 ----- 0.922 1.502 1.795 RESID 109 (A): ----- -0.027 ----- 1.367 -0.436 0.520 RESID 110 (L): ----- -0.160 ----- 0.651 -1.007 0.212 RESID 111 (T): ----- 0.081 ----- 0.283 -0.625 -0.023 RESID 112 (A): ----- -0.686 ----- 3.950 -1.445 0.064 RESID 113 (E): ----- -0.341 ----- 1.709 -1.688 -0.322 RESID 114 (L): ----- -0.570 ----- 2.594 0.587 0.773 RESID 115 (A): ----- -0.106 ----- 0.928 0.391 0.809 RESID 116 (K): ----- -0.018 ----- 0.806 0.536 -0.778 RESID 117 (K): ----- 0.014 ----- 0.642 0.823 -0.082 RESID 118 (N): ----- 0.167 ----- -0.056 0.079 0.117 RESID 119 (G): ----- ----- ----- 1.478 ----- 0.228 RESID 120 (Y): ----- 0.052 ----- 0.670 1.226 0.160 RESID 121 (E): ----- -0.071 ----- 1.371 0.080 -0.923 RESID 122 (E): ----- -0.162 ----- 1.398 2.661 -0.341 RESID 123 (P): ----- 0.355 ----- ----- -1.728 ----- RESID 124 (L): ----- 0.029 ----- 1.613 2.153 0.233 RESID 125 (G): ----- ----- ----- 1.186 ----- -0.889 RESID 126 (D): ----- -0.338 ----- 1.949 -0.420 1.874 RESID 127 (L): ----- -0.228 ----- 1.055 -2.753 0.770 RESID 128 (Q): ----- 0.042 ----- -0.938 -0.021 -0.521 RESID 129 (T): ----- 0.320 ----- 2.707 -0.932 0.195 RESID 130 (V): ----- 0.424 ----- 0.656 1.420 -0.324 RESID 131 (T): ----- 0.042 ----- ----- 0.597 0.654 RESID 132 (N): ----- 0.500 ----- 1.157 1.231 0.393 RESID 133 (L): ----- 0.164 ----- -0.378 3.147 0.682 RESID 134 (K): ----- 0.347 ----- -0.082 1.797 0.452 RESID 135 (F): ----- -0.012 ----- -0.020 3.785 0.043 RESID 136 (G): ----- ----- ----- 1.040 ----- 0.687 RESID 137 (N): ----- -0.178 ----- ----- -0.705 ----- RESID 138 (M): ----- 0.378 ----- 0.103 -1.867 1.099 RESID 139 (K): ----- 0.278 ----- ----- 0.690 -0.596 RESID 140 (V): ----- 0.400 ----- ----- 1.268 0.271 RESID 141 (E): ----- 0.507 ----- 0.404 0.898 0.349 RESID 142 (T): ----- 0.355 ----- -0.404 -1.366 1.271 RESID 143 (F): ----- 1.070 ----- -2.971 0.209 0.540 RESID 144 (Y): ----- 0.583 ----- 0.278 -0.220 0.801 RESID 145 (P): ----- -0.091 ----- 0.016 0.669 ----- RESID 146 (G): ----- ----- ----- -0.102 ----- ----- RESID 147 (K): ----- -0.267 ----- 0.150 1.487 -0.251 RESID 148 (G): ----- ----- ----- 1.257 ----- -0.142 RESID 149 (H): ----- -0.545 ----- 1.380 -2.648 -0.926 RESID 150 (T): ----- -0.011 ----- ----- 1.930 0.199 RESID 151 (E): ----- -0.784 ----- 0.618 0.855 0.884 RESID 152 (D): ----- -0.367 ----- 0.715 -0.213 1.846 RESID 153 (N): ----- -0.117 ----- ----- 0.841 -1.555 RESID 154 (I): ----- 0.555 ----- 0.860 -0.137 0.330 RESID 155 (V): ----- 0.360 ----- -1.482 -1.167 0.606 RESID 156 (V): ----- 0.895 ----- -1.373 2.830 -0.171 RESID 157 (W): ----- 0.292 ----- -0.989 1.490 0.759 RESID 158 (L): ----- 0.527 ----- -0.610 -1.657 -0.226 RESID 159 (P): ----- -0.496 ----- 0.606 1.023 ----- RESID 160 (Q): ----- 0.030 ----- 0.269 -0.417 0.678 RESID 161 (Y): ----- 0.136 ----- ----- 3.408 -0.398 RESID 162 (N): ----- -0.353 ----- 0.707 -0.784 -0.558 RESID 163 (I): ----- 0.068 ----- -0.429 2.785 -1.011 RESID 164 (L): ----- 0.021 ----- -0.383 0.085 -0.441 RESID 165 (V): ----- -0.256 ----- 1.058 -0.550 1.872 RESID 166 (G): ----- ----- ----- -0.308 ----- -0.202 RESID 167 (G): ----- ----- ----- 0.940 ----- -0.277 RESID 168 (C): ----- 0.330 ----- 0.332 1.929 -0.315 RESID 169 (L): ----- -0.284 ----- -0.836 1.718 -1.093 RESID 170 (V): ----- 0.333 ----- -1.594 3.471 0.095 RESID 171 (K): ----- ----- ----- ----- ----- 0.153 RESID 172 (S): ----- -0.137 ----- 0.728 -1.053 -0.116 RESID 173 (T): ----- -1.011 ----- 0.180 -0.180 -0.357 RESID 174 (S): ----- -0.329 ----- 1.669 0.996 -0.402 RESID 175 (A): ----- -0.115 ----- 1.482 -1.369 0.087 RESID 176 (K): ----- 0.240 ----- -1.002 0.384 0.274 RESID 177 (D): ----- -0.094 ----- ----- 1.493 0.523 RESID 178 (L): ----- -0.104 ----- -0.067 0.617 -0.162 RESID 179 (G): ----- ----- ----- 1.127 ----- 0.976 RESID 180 (N): ----- 0.121 ----- 1.096 -0.160 ----- RESID 181 (V): ----- 0.235 ----- ----- -0.014 0.690 RESID 182 (A): ----- 0.061 ----- 1.611 0.071 0.071 RESID 183 (D): ----- 0.255 ----- -0.203 1.510 -0.742 RESID 184 (A): ----- 0.035 ----- 0.808 0.709 -0.088 RESID 185 (Y): ----- -0.145 ----- -0.182 1.484 0.248 RESID 186 (V): ----- 0.160 ----- 1.514 0.184 0.396 RESID 187 (N): ----- 0.214 ----- 0.291 -0.341 0.327 RESID 188 (E): ----- -0.051 ----- 1.978 0.824 -0.111 RESID 189 (W): ----- 0.188 ----- ----- 1.775 -0.669 RESID 190 (S): ----- -0.154 ----- 0.824 -0.449 0.409 RESID 191 (T): ----- -0.159 ----- 0.360 0.202 -0.476 RESID 192 (S): ----- -0.104 ----- 1.722 -0.854 0.428 RESID 193 (I): ----- -0.164 ----- 1.655 -0.278 -0.180 RESID 194 (E): ----- -0.005 ----- 1.359 0.326 0.711 RESID 195 (N): ----- -0.155 ----- 0.728 -0.946 1.043 RESID 196 (V): ----- -0.476 ----- 2.726 -0.050 -0.179 RESID 197 (L): ----- -0.787 ----- 2.094 0.945 0.866 RESID 198 (K): ----- -0.428 ----- 0.999 0.412 0.480 RESID 199 (R): ----- -0.794 ----- 0.993 -1.731 -0.520 RESID 200 (Y): ----- 0.166 ----- -1.069 -0.627 -0.346 RESID 201 (R): ----- 0.209 ----- -0.531 1.306 -0.169 RESID 202 (N): ----- 0.359 ----- -1.079 0.943 0.292 RESID 203 (I): ----- -0.555 ----- 2.427 0.675 0.319 RESID 204 (N): ----- 0.433 ----- 0.235 -0.032 0.320 RESID 205 (A): ----- 0.242 ----- -0.297 0.707 -0.091 RESID 206 (V): ----- 0.412 ----- -0.545 0.442 0.251 RESID 207 (V): ----- 0.074 ----- ----- 1.590 -0.158 RESID 208 (P): ----- 0.092 ----- -0.682 0.167 ----- RESID 209 (G): ----- ----- ----- 2.105 ----- -1.063 RESID 210 (H): ----- -0.550 ----- -0.018 -1.914 0.347 RESID 211 (G): ----- ----- ----- -1.123 ----- 0.882 RESID 212 (E): ----- -0.214 ----- 2.418 -1.494 0.066 RESID 213 (V): ----- -0.449 ----- 1.457 0.635 -0.097 RESID 214 (G): ----- ----- ----- 0.312 ----- -0.879 RESID 215 (D): ----- 0.194 ----- -0.694 0.129 0.566 RESID 216 (K): ----- -0.180 ----- 1.414 0.704 -0.113 RESID 217 (G): ----- ----- ----- 0.667 ----- 1.387 RESID 218 (L): ----- -0.000 ----- 3.003 -0.169 0.662 RESID 219 (L): ----- -0.063 ----- 1.320 -1.156 0.152 RESID 220 (L): ----- 0.093 ----- 0.305 -0.501 -0.559 RESID 221 (H): ----- 0.173 ----- -0.214 0.815 0.978 RESID 222 (T): ----- 0.726 ----- 2.429 0.343 -0.074 RESID 223 (L): ----- -0.085 ----- 0.770 0.196 -0.429 RESID 224 (D): ----- -0.232 ----- 2.195 -1.107 -0.148 RESID 225 (L): ----- -0.459 ----- 2.238 -0.660 -0.305 RESID 226 (L): ----- -0.452 ----- 1.125 1.653 -0.472 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 242 Average Difference: -0.058 +/- 0.455 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: 1.312 ppm Count: 201 Average Difference: -0.502 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 201 Average Difference: -0.446 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 209 Average Difference: -0.171 +/- 0.643 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.079 0.299 RESID 3 (K): CA 56.704 56.704 57.696 -0.992 RESID 3 (K): CB 33.587 33.587 31.765 1.822 RESID 4 (V): HA 4.166 4.166 4.275 -0.109 RESID 4 (V): CA 62.414 62.414 62.218 0.196 RESID 4 (V): CB 33.042 33.042 32.549 0.493 RESID 4 (V): H 8.207 8.207 8.141 0.066 RESID 5 (E): HA 4.383 4.383 4.512 -0.129 RESID 5 (E): CA 56.474 56.474 55.701 0.773 RESID 5 (E): CB 30.900 30.900 30.821 0.079 RESID 5 (E): H 8.496 8.496 8.389 0.107 RESID 6 (K): HA 4.445 4.445 4.839 -0.394 RESID 6 (K): CA 56.320 56.320 55.483 0.837 RESID 6 (K): CB 33.430 33.430 33.051 0.379 RESID 6 (K): H 8.362 8.362 8.485 -0.123 RESID 7 (T): HA 4.306 4.306 4.273 0.033 RESID 7 (T): CA 63.537 63.537 63.269 0.268 RESID 7 (T): CB 69.805 69.805 68.756 1.049 RESID 7 (T): H 8.335 8.335 8.324 0.011 RESID 8 (V): HA 5.140 5.140 4.568 0.572 RESID 8 (V): CA 61.566 61.566 61.527 0.039 RESID 8 (V): CB 35.132 35.132 33.022 2.110 RESID 8 (V): H 8.098 8.098 7.474 0.624 RESID 9 (I): HA 4.495 4.495 4.363 0.132 RESID 9 (I): CA 60.651 60.651 60.978 -0.327 RESID 9 (I): CB 40.509 40.509 39.321 1.188 RESID 9 (I): H 9.300 9.300 8.521 0.779 RESID 10 (K): HA 5.588 5.588 5.261 0.327 RESID 10 (K): CA 54.756 54.756 54.842 -0.086 RESID 10 (K): CB 37.276 37.276 33.781 3.495 RESID 10 (K): H 8.561 8.561 8.395 0.166 RESID 11 (N): HA 4.809 4.809 4.522 0.287 RESID 11 (N): CA 51.953 51.953 53.172 -1.219 RESID 11 (N): CB 37.993 37.993 38.887 -0.894 RESID 11 (N): H 8.456 8.456 8.242 0.214 RESID 12 (E): HA 4.081 4.081 3.984 0.097 RESID 12 (E): CA 60.495 60.495 58.875 1.620 RESID 12 (E): CB 29.771 29.771 29.291 0.480 RESID 12 (E): H 8.941 8.941 8.776 0.165 RESID 13 (T): HA 4.334 4.334 4.114 0.220 RESID 13 (T): CA 61.759 61.759 63.131 -1.372 RESID 13 (T): CB 69.748 69.748 69.252 0.496 RESID 13 (T): H 7.430 7.430 7.884 -0.454 RESID 14 (G): CA 46.433 46.433 45.370 1.062 RESID 14 (G): H 7.677 7.677 8.254 -0.577 RESID 15 (T): HA 4.211 4.211 4.278 -0.067 RESID 15 (T): CA 63.409 63.409 66.787 -3.378 RESID 15 (T): CB 70.287 70.287 69.645 0.642 RESID 15 (T): H 8.167 8.167 7.894 0.273 RESID 16 (I): HA 5.053 5.053 4.547 0.506 RESID 16 (I): CA 61.456 61.456 60.650 0.806 RESID 16 (I): CB 41.838 41.838 38.809 3.029 RESID 16 (I): H 7.895 7.895 8.353 -0.458 RESID 17 (S): HA 5.598 5.598 5.507 0.091 RESID 17 (S): CA 56.590 56.590 56.355 0.235 RESID 17 (S): CB 66.972 66.972 65.743 1.229 RESID 17 (S): H 9.156 9.156 8.257 0.899 RESID 18 (I): HA 5.890 5.890 4.969 0.921 RESID 18 (I): CA 59.634 59.634 60.169 -0.535 RESID 18 (I): CB 41.010 41.010 40.212 0.798 RESID 18 (I): H 9.435 9.435 8.627 0.808 RESID 19 (S): HA 5.660 5.660 4.724 0.936 RESID 19 (S): CA 56.536 56.536 56.453 0.083 RESID 19 (S): CB 65.969 65.969 64.241 1.728 RESID 19 (S): H 9.409 9.409 8.238 1.171 RESID 20 (Q): HA 2.935 2.935 3.095 -0.160 RESID 20 (Q): CA 58.551 58.551 55.673 2.878 RESID 20 (Q): CB 29.128 29.128 27.045 2.083 RESID 20 (Q): H 8.327 8.327 8.508 -0.181 RESID 21 (L): HA 4.499 4.499 3.913 0.586 RESID 21 (L): CA 56.534 56.534 56.748 -0.214 RESID 21 (L): CB 42.997 42.997 42.205 0.792 RESID 21 (L): H 8.612 8.612 8.402 0.210 RESID 22 (N): HA 4.477 4.477 4.626 -0.149 RESID 22 (N): CA 52.628 52.628 52.675 -0.047 RESID 22 (N): CB 39.604 39.604 39.658 -0.055 RESID 22 (N): H 8.268 8.268 7.379 0.889 RESID 23 (K): HA 3.970 3.970 4.458 -0.488 RESID 23 (K): CA 60.344 60.344 56.471 3.873 RESID 23 (K): CB 32.608 32.608 34.541 -1.933 RESID 24 (N): HA 5.211 5.211 4.958 0.253 RESID 24 (N): CA 54.380 54.380 52.859 1.521 RESID 24 (N): CB 40.912 40.912 41.529 -0.618 RESID 24 (N): H 8.328 8.328 7.911 0.417 RESID 25 (V): HA 4.871 4.871 5.214 -0.343 RESID 25 (V): CA 62.870 62.870 61.547 1.323 RESID 25 (V): CB 34.073 34.073 34.805 -0.732 RESID 25 (V): H 7.644 7.644 7.585 0.059 RESID 26 (W): HA 5.368 5.368 5.436 -0.068 RESID 26 (W): CA 55.723 55.723 55.570 0.153 RESID 26 (W): CB 31.218 31.218 33.015 -1.797 RESID 26 (W): H 9.500 9.500 9.422 0.078 RESID 27 (V): HA 4.840 4.840 4.630 0.210 RESID 27 (V): CA 61.989 61.989 60.559 1.430 RESID 27 (V): CB 34.414 34.414 33.037 1.377 RESID 27 (V): H 9.973 9.973 8.664 1.309 RESID 28 (H): HA 5.788 5.788 5.208 0.580 RESID 28 (H): CA 53.915 53.915 54.378 -0.463 RESID 28 (H): CB 33.116 33.116 29.697 3.419 RESID 28 (H): H 8.488 8.488 8.644 -0.156 RESID 29 (T): HA 6.038 6.038 4.798 1.240 RESID 29 (T): CA 61.685 61.685 61.653 0.032 RESID 29 (T): CB 73.018 73.018 69.465 3.553 RESID 29 (T): H 9.423 9.423 8.927 0.496 RESID 30 (E): HA 6.036 6.036 4.473 1.563 RESID 30 (E): CA 54.886 54.886 56.950 -2.064 RESID 30 (E): CB 34.190 34.190 30.292 3.898 RESID 30 (E): H 9.119 9.119 8.457 0.662 RESID 31 (L): HA 4.692 4.692 4.613 0.079 RESID 31 (L): CB 43.142 43.142 42.624 0.518 RESID 31 (L): H 8.889 8.889 8.112 0.777 RESID 32 (G): CA 43.240 43.240 44.587 -1.347 RESID 32 (G): H 8.195 8.195 8.411 -0.216 RESID 33 (S): HA 4.806 4.806 4.546 0.260 RESID 33 (S): CA 57.066 57.066 58.053 -0.987 RESID 33 (S): CB 64.237 64.237 64.371 -0.134 RESID 33 (S): H 7.508 7.508 7.742 -0.234 RESID 34 (F): HA 4.717 4.717 4.598 0.119 RESID 34 (F): CB 41.266 41.266 38.091 3.175 RESID 34 (F): H 8.610 8.610 8.928 -0.318 RESID 35 (N): HA 4.315 4.315 4.412 -0.097 RESID 35 (N): CA 54.093 54.093 54.271 -0.178 RESID 35 (N): CB 37.913 37.913 37.977 -0.065 RESID 36 (G): CA 45.698 45.698 44.878 0.820 RESID 36 (G): H 8.419 8.419 8.163 0.256 RESID 37 (E): HA 4.569 4.569 4.501 0.068 RESID 37 (E): CA 54.899 54.899 54.903 -0.004 RESID 37 (E): CB 32.441 32.441 30.642 1.799 RESID 37 (E): H 7.712 7.712 7.682 0.030 RESID 38 (A): HA 4.840 4.840 4.120 0.720 RESID 38 (A): CA 51.615 51.615 52.794 -1.179 RESID 38 (A): CB 19.302 19.302 19.299 0.003 RESID 38 (A): H 8.450 8.450 8.712 -0.262 RESID 39 (V): HA 4.773 4.773 4.251 0.522 RESID 39 (V): CA 59.242 59.242 58.245 0.997 RESID 39 (V): CB 35.111 35.111 31.445 3.666 RESID 39 (V): H 8.557 8.557 7.827 0.730 RESID 40 (P): HA 5.589 5.589 4.897 0.692 RESID 40 (P): CA 62.680 62.680 62.693 -0.013 RESID 40 (P): CB 32.615 32.615 31.382 1.233 RESID 41 (S): HA 4.712 4.712 5.003 -0.291 RESID 41 (S): CB 64.367 64.367 64.140 0.227 RESID 41 (S): H 8.732 8.732 8.864 -0.132 RESID 42 (N): HA 6.349 6.349 4.434 1.915 RESID 42 (N): CA 51.326 51.326 53.987 -2.661 RESID 42 (N): CB 42.706 42.706 38.884 3.822 RESID 42 (N): H 8.725 8.725 7.978 0.747 RESID 43 (G): CA 44.288 44.288 44.603 -0.315 RESID 43 (G): H 8.642 8.642 8.090 0.552 RESID 44 (L): HA 5.740 5.740 5.107 0.633 RESID 44 (L): CA 53.296 53.296 55.042 -1.746 RESID 44 (L): CB 49.798 49.798 46.299 3.499 RESID 44 (L): H 9.024 9.024 8.000 1.024 RESID 45 (V): HA 4.545 4.545 4.848 -0.303 RESID 45 (V): CA 62.444 62.444 60.773 1.671 RESID 45 (V): CB 34.499 34.499 32.092 2.407 RESID 45 (V): H 10.013 10.013 8.624 1.389 RESID 46 (L): HA 5.130 5.130 4.678 0.452 RESID 46 (L): CA 53.133 53.133 53.922 -0.789 RESID 46 (L): CB 42.455 42.455 42.393 0.062 RESID 46 (L): H 9.523 9.523 9.023 0.500 RESID 47 (N): HA 4.682 4.682 4.885 -0.203 RESID 47 (N): CB 38.256 38.256 38.626 -0.370 RESID 47 (N): H 8.831 8.831 8.347 0.484 RESID 48 (T): HA 5.189 5.189 4.686 0.503 RESID 48 (T): CA 60.329 60.329 60.703 -0.374 RESID 48 (T): CB 72.150 72.150 72.126 0.024 RESID 48 (T): H 7.352 7.352 7.710 -0.358 RESID 49 (S): HA 4.292 4.292 4.598 -0.306 RESID 49 (S): CA 60.533 60.533 59.737 0.796 RESID 49 (S): CB 63.182 63.182 63.613 -0.431 RESID 50 (K): HA 4.700 4.700 4.323 0.377 RESID 50 (K): CB 33.619 33.619 33.183 0.436 RESID 50 (K): H 8.127 8.127 7.638 0.489 RESID 51 (G): CA 44.806 44.806 44.897 -0.091 RESID 51 (G): H 7.289 7.289 7.657 -0.368 RESID 52 (L): HA 5.190 5.190 4.439 0.751 RESID 52 (L): CA 53.896 53.896 55.765 -1.869 RESID 52 (L): CB 44.343 44.343 43.335 1.008 RESID 52 (L): H 8.998 8.998 8.173 0.825 RESID 53 (V): HA 4.860 4.860 4.821 0.039 RESID 53 (V): CA 60.094 60.094 60.887 -0.793 RESID 53 (V): CB 34.861 34.861 35.202 -0.341 RESID 53 (V): H 8.591 8.591 7.703 0.888 RESID 54 (L): HA 5.647 5.647 5.173 0.474 RESID 54 (L): CA 52.868 52.868 53.691 -0.823 RESID 54 (L): CB 44.037 44.037 45.312 -1.275 RESID 54 (L): H 8.559 8.559 8.169 0.390 RESID 55 (V): HA 4.390 4.390 4.088 0.302 RESID 55 (V): CA 64.281 64.281 63.955 0.326 RESID 55 (V): CB 31.585 31.585 31.549 0.036 RESID 55 (V): H 9.341 9.341 8.615 0.726 RESID 56 (D): HA 4.675 4.675 4.317 0.358 RESID 56 (D): CB 41.731 41.731 40.314 1.417 RESID 56 (D): H 9.284 9.284 8.383 0.901 RESID 57 (S): HA 4.371 4.371 4.199 0.172 RESID 57 (S): CA 55.374 55.374 58.691 -3.317 RESID 57 (S): CB 66.187 66.187 64.439 1.748 RESID 57 (S): H 8.251 8.251 8.466 -0.215 RESID 58 (S): HA 4.428 4.428 4.693 -0.265 RESID 58 (S): CA 57.504 57.504 57.011 0.493 RESID 58 (S): CB 64.244 64.244 64.420 -0.176 RESID 58 (S): H 7.545 7.545 8.159 -0.614 RESID 59 (W): HA 4.227 4.227 4.758 -0.531 RESID 59 (W): CA 58.791 58.791 59.800 -1.010 RESID 59 (W): CB 31.680 31.680 30.115 1.565 RESID 59 (W): H 7.561 7.561 8.728 -1.167 RESID 60 (D): HA 4.608 4.608 5.110 -0.502 RESID 60 (D): CA 52.786 52.786 53.324 -0.538 RESID 60 (D): CB 42.867 42.867 44.716 -1.849 RESID 60 (D): H 7.319 7.319 8.049 -0.730 RESID 61 (D): HA 4.582 4.582 4.297 0.285 RESID 61 (D): CA 59.300 59.300 57.777 1.523 RESID 61 (D): CB 42.475 42.475 40.531 1.944 RESID 61 (D): H 8.803 8.803 8.992 -0.189 RESID 62 (K): HA 4.081 4.081 4.108 -0.027 RESID 62 (K): CA 60.465 60.465 59.001 1.464 RESID 62 (K): CB 32.361 32.361 32.128 0.233 RESID 62 (K): H 8.179 8.179 8.366 -0.187 RESID 63 (L): HA 4.210 4.210 4.253 -0.043 RESID 63 (L): CA 58.014 58.014 57.026 0.988 RESID 63 (L): CB 44.077 44.077 42.163 1.914 RESID 63 (L): H 9.535 9.535 7.815 1.720 RESID 64 (T): HA 4.248 4.248 3.802 0.446 RESID 64 (T): CA 67.957 67.957 66.672 1.285 RESID 64 (T): CB 68.699 68.699 68.420 0.279 RESID 64 (T): H 7.692 7.692 8.254 -0.562 RESID 65 (K): HA 3.676 3.676 3.885 -0.209 RESID 65 (K): CA 61.286 61.286 59.987 1.299 RESID 65 (K): CB 32.666 32.666 32.251 0.415 RESID 65 (K): H 8.615 8.615 8.230 0.385 RESID 66 (E): HA 4.041 4.041 4.124 -0.083 RESID 66 (E): CB 29.628 29.628 29.738 -0.110 RESID 66 (E): H 7.586 7.586 7.793 -0.207 RESID 67 (L): HA 4.026 4.026 4.321 -0.295 RESID 67 (L): CA 58.784 58.784 56.572 2.212 RESID 67 (L): CB 41.948 41.948 43.120 -1.172 RESID 67 (L): H 8.454 8.454 7.551 0.903 RESID 68 (I): HA 3.426 3.426 4.202 -0.776 RESID 68 (I): CA 65.687 65.687 63.539 2.148 RESID 68 (I): CB 37.808 37.808 38.531 -0.723 RESID 68 (I): H 8.314 8.314 7.944 0.370 RESID 69 (E): HA 4.041 4.041 4.206 -0.165 RESID 69 (E): CA 60.105 60.105 58.553 1.552 RESID 69 (E): CB 29.366 29.366 29.389 -0.023 RESID 69 (E): H 8.324 8.324 8.383 -0.059 RESID 70 (M): HA 4.040 4.040 4.759 -0.719 RESID 70 (M): CA 60.006 60.006 57.517 2.489 RESID 70 (M): CB 34.116 34.116 34.496 -0.380 RESID 70 (M): H 8.369 8.369 7.535 0.834 RESID 71 (V): HA 3.993 3.993 4.267 -0.274 RESID 71 (V): CA 65.626 65.626 65.561 0.065 RESID 71 (V): CB 31.191 31.191 30.900 0.291 RESID 71 (V): H 8.440 8.440 7.579 0.861 RESID 72 (E): HA 4.503 4.503 4.463 0.040 RESID 72 (E): CA 60.433 60.433 58.311 2.122 RESID 72 (E): CB 29.017 29.017 28.988 0.029 RESID 72 (E): H 8.811 8.811 7.841 0.970 RESID 74 (K): HA 3.922 3.922 4.103 -0.181 RESID 74 (K): CA 58.588 58.588 58.260 0.328 RESID 74 (K): CB 31.709 31.709 32.484 -0.775 RESID 74 (K): H 7.687 7.687 7.841 -0.154 RESID 75 (F): HA 4.440 4.440 4.348 0.092 RESID 75 (F): CA 58.772 58.772 58.973 -0.201 RESID 75 (F): CB 39.379 39.379 39.587 -0.208 RESID 75 (F): H 8.127 8.127 7.809 0.318 RESID 76 (Q): HA 3.957 3.957 3.916 0.041 RESID 76 (Q): CA 56.795 56.795 57.090 -0.295 RESID 76 (Q): CB 26.072 26.072 26.236 -0.164 RESID 76 (Q): H 7.769 7.769 8.388 -0.619 RESID 77 (K): HA 4.574 4.574 4.659 -0.085 RESID 77 (K): CA 54.931 54.931 54.171 0.760 RESID 77 (K): CB 37.867 37.867 34.830 3.037 RESID 77 (K): H 7.503 7.503 7.557 -0.054 RESID 78 (R): HA 4.524 4.524 4.384 0.140 RESID 78 (R): CA 54.593 54.593 55.704 -1.111 RESID 78 (R): CB 31.957 31.957 30.928 1.028 RESID 78 (R): H 8.090 8.090 8.607 -0.517 RESID 79 (V): HA 4.552 4.552 3.963 0.589 RESID 79 (V): CA 62.491 62.491 62.952 -0.461 RESID 79 (V): CB 31.697 31.697 31.791 -0.094 RESID 79 (V): H 10.154 10.154 8.510 1.644 RESID 80 (T): HA 4.604 4.604 4.601 0.003 RESID 80 (T): CA 62.781 62.781 61.701 1.080 RESID 80 (T): CB 69.455 69.455 69.857 -0.402 RESID 80 (T): H 9.008 9.008 8.263 0.745 RESID 81 (D): HA 5.777 5.777 5.202 0.575 RESID 81 (D): CA 53.369 53.369 54.040 -0.671 RESID 81 (D): CB 47.963 47.963 45.448 2.515 RESID 81 (D): H 7.196 7.196 7.600 -0.404 RESID 82 (V): HA 5.518 5.518 4.382 1.136 RESID 82 (V): CA 59.651 59.651 61.970 -2.319 RESID 82 (V): CB 36.546 36.546 34.649 1.897 RESID 82 (V): H 9.421 9.421 8.906 0.515 RESID 83 (I): HA 4.460 4.460 4.128 0.332 RESID 83 (I): CA 61.120 61.120 62.414 -1.294 RESID 83 (I): CB 40.865 40.865 37.787 3.078 RESID 83 (I): H 8.866 8.866 8.514 0.352 RESID 84 (I): HA 5.032 5.032 4.530 0.502 RESID 84 (I): CA 58.584 58.584 59.571 -0.987 RESID 84 (I): CB 37.842 37.842 37.963 -0.121 RESID 84 (I): H 8.715 8.715 8.679 0.036 RESID 85 (T): HA 4.403 4.403 4.266 0.137 RESID 85 (T): CA 64.356 64.356 62.285 2.071 RESID 85 (T): CB 69.979 69.979 70.011 -0.032 RESID 85 (T): H 11.063 11.063 8.323 2.740 RESID 86 (H): HA 4.702 4.702 4.880 -0.178 RESID 86 (H): CB 28.009 28.009 31.392 -3.382 RESID 87 (A): HA 4.349 4.349 4.365 -0.016 RESID 87 (A): CA 51.960 51.960 51.709 0.251 RESID 87 (A): CB 17.679 17.679 18.120 -0.441 RESID 87 (A): H 8.799 8.799 8.461 0.338 RESID 88 (H): HA 5.411 5.411 4.674 0.737 RESID 88 (H): CA 52.906 52.906 55.669 -2.763 RESID 88 (H): CB 36.401 36.401 34.089 2.312 RESID 88 (H): H 6.125 6.125 7.824 -1.699 RESID 89 (A): HA 3.785 3.785 4.105 -0.320 RESID 89 (A): CA 56.391 56.391 55.106 1.285 RESID 89 (A): CB 20.186 20.186 19.486 0.700 RESID 90 (D): HA 2.755 2.755 3.844 -1.089 RESID 90 (D): CA 56.120 56.120 54.424 1.696 RESID 90 (D): CB 34.965 34.965 39.998 -5.034 RESID 90 (D): H 8.595 8.595 8.642 -0.047 RESID 91 (R): HA 3.955 3.955 4.365 -0.410 RESID 91 (R): CA 54.973 54.973 56.297 -1.324 RESID 91 (R): CB 33.670 33.670 32.739 0.931 RESID 91 (R): H 6.699 6.699 7.874 -1.175 RESID 92 (I): HA 3.946 3.946 4.412 -0.466 RESID 92 (I): CA 61.175 61.175 60.567 0.608 RESID 92 (I): CB 42.947 42.947 36.336 6.612 RESID 92 (I): H 7.609 7.609 7.591 0.018 RESID 93 (G): CA 47.620 47.620 47.587 0.032 RESID 93 (G): H 8.290 8.290 7.690 0.600 RESID 94 (G): CA 44.662 44.662 44.050 0.612 RESID 94 (G): H 7.264 7.264 8.074 -0.810 RESID 95 (I): HA 3.922 3.922 3.693 0.229 RESID 95 (I): CA 64.048 64.048 63.468 0.580 RESID 95 (I): CB 38.544 38.544 38.263 0.281 RESID 95 (I): H 8.144 8.144 8.070 0.074 RESID 96 (K): HA 3.937 3.937 4.054 -0.117 RESID 96 (K): CA 61.586 61.586 58.862 2.724 RESID 96 (K): CB 31.783 31.783 31.773 0.010 RESID 96 (K): H 9.235 9.235 8.486 0.749 RESID 97 (T): HA 3.836 3.836 4.368 -0.532 RESID 97 (T): CA 67.649 67.649 64.578 3.071 RESID 97 (T): CB 68.340 68.340 69.490 -1.150 RESID 97 (T): H 7.922 7.922 7.926 -0.003 RESID 98 (L): HA 3.797 3.797 4.224 -0.427 RESID 98 (L): CA 58.337 58.337 57.365 0.972 RESID 98 (L): CB 39.572 39.572 41.872 -2.300 RESID 98 (L): H 7.707 7.707 7.757 -0.050 RESID 99 (K): HA 4.090 4.090 4.260 -0.170 RESID 99 (K): H 8.288 8.288 8.410 -0.122 RESID 100 (E): HA 4.091 4.091 4.385 -0.294 RESID 100 (E): CA 59.684 59.684 57.897 1.787 RESID 100 (E): CB 29.818 29.818 30.156 -0.338 RESID 100 (E): H 8.482 8.482 8.133 0.349 RESID 101 (R): HA 4.413 4.413 4.259 0.154 RESID 101 (R): CA 55.872 55.872 57.326 -1.454 RESID 101 (R): CB 31.812 31.812 31.197 0.615 RESID 101 (R): H 7.492 7.492 7.681 -0.189 RESID 102 (G): CA 46.580 46.580 44.693 1.887 RESID 102 (G): H 7.870 7.870 7.679 0.191 RESID 103 (I): HA 3.591 3.591 4.211 -0.620 RESID 103 (I): CA 61.687 61.687 59.939 1.748 RESID 103 (I): CB 38.605 38.605 38.504 0.101 RESID 103 (I): H 8.077 8.077 8.294 -0.217 RESID 104 (K): HA 3.982 3.982 4.127 -0.145 RESID 104 (K): CA 57.339 57.339 56.009 1.330 RESID 104 (K): CB 33.325 33.325 32.450 0.875 RESID 104 (K): H 7.430 7.430 8.130 -0.700 RESID 105 (A): HA 4.940 4.940 4.846 0.094 RESID 105 (A): CA 49.531 49.531 50.113 -0.582 RESID 105 (A): CB 18.313 18.313 19.213 -0.900 RESID 105 (A): H 8.607 8.607 8.620 -0.013 RESID 106 (H): HA 5.099 5.099 4.467 0.632 RESID 106 (H): CA 56.337 56.337 57.307 -0.970 RESID 106 (H): CB 29.845 29.845 30.266 -0.421 RESID 106 (H): H 9.275 9.275 8.027 1.248 RESID 107 (S): HA 4.984 4.984 4.524 0.460 RESID 107 (S): CA 58.758 58.758 57.690 1.068 RESID 107 (S): CB 67.454 67.454 65.296 2.158 RESID 107 (S): H 8.499 8.499 8.308 0.191 RESID 108 (T): HA 4.884 4.884 4.480 0.404 RESID 108 (T): CA 62.078 62.078 61.086 0.993 RESID 108 (T): CB 70.692 70.692 69.891 0.800 RESID 108 (T): H 10.133 10.133 8.314 1.819 RESID 109 (A): HA 4.142 4.142 4.101 0.041 RESID 109 (A): CA 56.112 56.112 55.083 1.029 RESID 109 (A): CB 18.161 18.161 18.306 -0.145 RESID 109 (A): H 9.023 9.023 8.840 0.183 RESID 110 (L): HA 4.214 4.214 4.319 -0.105 RESID 110 (L): CA 58.030 58.030 57.404 0.625 RESID 110 (L): CB 41.126 41.126 40.837 0.289 RESID 110 (L): H 8.186 8.186 7.957 0.229 RESID 111 (T): HA 4.072 4.072 3.999 0.073 RESID 111 (T): CA 66.640 66.640 66.544 0.096 RESID 111 (T): CB 67.838 67.838 68.570 -0.732 RESID 111 (T): H 8.100 8.100 8.274 -0.174 RESID 112 (A): HA 3.830 3.830 4.489 -0.659 RESID 112 (A): CA 56.145 56.145 52.331 3.813 RESID 112 (A): CB 17.510 17.510 18.713 -1.203 RESID 112 (A): H 7.431 7.431 7.492 -0.061 RESID 113 (E): HA 4.080 4.080 4.424 -0.344 RESID 113 (E): CA 59.571 59.571 57.304 2.267 RESID 113 (E): CB 29.823 29.823 31.226 -1.403 RESID 113 (E): H 7.959 7.959 8.323 -0.364 RESID 114 (L): HA 4.059 4.059 4.647 -0.588 RESID 114 (L): CA 58.025 58.025 55.838 2.187 RESID 114 (L): CB 41.384 41.384 40.552 0.832 RESID 114 (L): H 8.502 8.502 7.845 0.657 RESID 115 (A): HA 4.081 4.081 4.054 0.027 RESID 115 (A): CA 56.410 56.410 55.322 1.088 RESID 115 (A): CB 18.856 18.856 18.606 0.250 RESID 115 (A): H 8.825 8.825 7.763 1.062 RESID 116 (K): HA 4.341 4.341 4.368 -0.027 RESID 116 (K): CA 59.528 59.528 58.700 0.828 RESID 116 (K): CB 32.562 32.562 31.836 0.726 RESID 116 (K): H 7.623 7.623 8.327 -0.704 RESID 117 (K): HA 4.093 4.093 4.101 -0.008 RESID 117 (K): CA 59.476 59.476 58.397 1.079 RESID 117 (K): CB 32.736 32.736 31.633 1.103 RESID 117 (K): H 8.064 8.064 8.089 -0.025 RESID 118 (N): HA 4.885 4.885 4.721 0.164 RESID 118 (N): CA 53.574 53.574 53.331 0.243 RESID 118 (N): CB 39.801 39.801 39.563 0.238 RESID 118 (N): H 7.952 7.952 7.720 0.232 RESID 119 (G): CA 46.203 46.203 44.781 1.422 RESID 119 (G): H 7.761 7.761 7.468 0.293 RESID 120 (Y): HA 4.813 4.813 4.748 0.065 RESID 120 (Y): CA 57.818 57.818 57.056 0.762 RESID 120 (Y): CB 40.701 40.701 39.575 1.126 RESID 120 (Y): H 8.246 8.246 8.064 0.182 RESID 121 (E): HA 4.141 4.141 4.244 -0.103 RESID 121 (E): CA 57.223 57.223 55.773 1.450 RESID 121 (E): CB 30.552 30.552 30.610 -0.058 RESID 121 (E): H 7.984 7.984 8.901 -0.917 RESID 122 (E): HA 4.383 4.383 4.471 -0.088 RESID 122 (E): CA 55.488 55.488 54.321 1.167 RESID 122 (E): CB 31.831 31.831 29.152 2.679 RESID 122 (E): H 8.252 8.252 8.592 -0.340 RESID 123 (P): HA 4.736 4.736 4.359 0.377 RESID 123 (P): CB 31.276 31.276 32.923 -1.647 RESID 124 (L): HA 3.992 3.992 3.973 0.019 RESID 124 (L): CA 58.045 58.045 56.177 1.868 RESID 124 (L): CB 44.224 44.224 42.061 2.163 RESID 124 (L): H 8.782 8.782 8.146 0.636 RESID 125 (G): CA 47.343 47.343 45.940 1.403 RESID 125 (G): H 7.380 7.380 7.858 -0.478 RESID 126 (D): HA 4.453 4.453 4.862 -0.409 RESID 126 (D): CA 54.623 54.623 53.484 1.139 RESID 126 (D): CB 40.482 40.482 41.082 -0.600 RESID 126 (D): H 9.730 9.730 7.900 1.830 RESID 127 (L): HA 4.394 4.394 4.815 -0.421 RESID 127 (L): CA 54.980 54.980 53.368 1.612 RESID 127 (L): CB 41.331 41.331 44.686 -3.355 RESID 127 (L): H 8.495 8.495 7.325 1.170 RESID 128 (Q): HA 4.523 4.523 4.536 -0.013 RESID 128 (Q): CA 54.631 54.631 55.638 -1.007 RESID 128 (Q): CB 29.933 29.933 29.940 -0.007 RESID 128 (Q): H 7.918 7.918 8.504 -0.586 RESID 129 (T): HA 4.411 4.411 4.148 0.263 RESID 129 (T): CA 68.993 68.993 66.215 2.778 RESID 129 (T): CB 67.810 67.810 68.781 -0.971 RESID 129 (T): H 8.406 8.406 8.232 0.174 RESID 130 (V): HA 5.127 5.127 4.652 0.475 RESID 130 (V): CA 62.323 62.323 61.121 1.202 RESID 130 (V): CB 34.776 34.776 32.408 2.368 RESID 130 (V): H 7.544 7.544 7.874 -0.330 RESID 131 (T): HA 4.699 4.699 4.656 0.043 RESID 131 (T): CB 71.610 71.610 70.647 0.963 RESID 131 (T): H 8.658 8.658 8.260 0.398 RESID 132 (N): HA 5.386 5.386 4.940 0.446 RESID 132 (N): CA 53.824 53.824 52.598 1.226 RESID 132 (N): CB 41.101 41.101 40.730 0.371 RESID 132 (N): H 8.973 8.973 8.475 0.498 RESID 133 (L): HA 4.505 4.505 4.515 -0.010 RESID 133 (L): CA 53.926 53.926 53.418 0.508 RESID 133 (L): CB 45.807 45.807 43.819 1.988 RESID 133 (L): H 9.203 9.203 8.720 0.483 RESID 134 (K): HA 4.791 4.791 4.346 0.445 RESID 134 (K): CA 55.768 55.768 55.109 0.659 RESID 134 (K): CB 35.159 35.159 34.294 0.865 RESID 134 (K): H 8.014 8.014 7.956 0.058 RESID 135 (F): HA 4.815 4.815 4.671 0.144 RESID 135 (F): CA 55.734 55.734 56.158 -0.424 RESID 135 (F): CB 41.083 41.083 38.999 2.084 RESID 135 (F): H 8.700 8.700 8.232 0.468 RESID 136 (G): CA 47.889 47.889 44.881 3.008 RESID 136 (G): H 8.844 8.844 8.091 0.753 RESID 137 (N): HA 4.710 4.710 4.400 0.310 RESID 137 (N): CB 38.567 38.567 38.425 0.142 RESID 138 (M): HA 5.112 5.112 4.721 0.391 RESID 138 (M): CA 55.276 55.276 54.212 1.064 RESID 138 (M): CB 34.375 34.375 33.841 0.534 RESID 138 (M): H 8.281 8.281 7.811 0.470 RESID 139 (K): HA 4.757 4.757 4.631 0.126 RESID 139 (K): CB 35.153 35.153 33.099 2.054 RESID 139 (K): H 7.912 7.912 8.560 -0.648 RESID 140 (V): HA 4.673 4.673 4.484 0.189 RESID 140 (V): CB 36.675 36.675 33.947 2.728 RESID 140 (V): H 8.641 8.641 7.897 0.744 RESID 141 (E): HA 5.797 5.797 5.161 0.636 RESID 141 (E): CA 54.443 54.443 54.373 0.070 RESID 141 (E): CB 34.480 34.480 33.437 1.043 RESID 141 (E): H 9.505 9.505 9.026 0.479 RESID 142 (T): HA 5.456 5.456 4.581 0.875 RESID 142 (T): CA 60.767 60.767 60.616 0.151 RESID 142 (T): CB 69.189 69.189 70.067 -0.878 RESID 142 (T): H 9.574 9.574 8.347 1.227 RESID 143 (F): HA 6.015 6.015 4.839 1.176 RESID 143 (F): CA 54.928 54.928 58.060 -3.132 RESID 143 (F): CB 43.210 43.210 42.153 1.057 RESID 143 (F): H 8.716 8.716 8.283 0.433 RESID 144 (Y): HA 5.259 5.259 4.736 0.523 RESID 144 (Y): CA 53.578 53.578 52.937 0.641 RESID 144 (Y): CB 38.782 38.782 38.606 0.176 RESID 144 (Y): H 8.822 8.822 8.216 0.606 RESID 145 (P): HA 3.721 3.721 3.837 -0.116 RESID 145 (P): CA 62.689 62.689 62.791 -0.102 RESID 145 (P): CB 32.733 32.733 32.082 0.651 RESID 146 (G): CA 43.650 43.650 43.880 -0.230 RESID 147 (K): HA 4.046 4.046 4.429 -0.383 RESID 147 (K): CA 56.338 56.338 56.277 0.061 RESID 147 (K): CB 34.464 34.464 33.505 0.959 RESID 147 (K): H 7.888 7.888 8.160 -0.272 RESID 148 (G): CA 47.784 47.784 46.523 1.260 RESID 148 (G): H 7.902 7.902 8.163 -0.261 RESID 149 (H): HA 3.054 3.054 3.422 -0.368 RESID 149 (H): CA 59.464 59.464 57.741 1.723 RESID 149 (H): CB 27.613 27.613 30.579 -2.966 RESID 149 (H): H 6.713 6.713 7.591 -0.878 RESID 150 (T): HA 4.663 4.663 4.637 0.026 RESID 150 (T): CB 73.401 73.401 71.201 2.200 RESID 150 (T): H 7.394 7.394 7.143 0.251 RESID 151 (E): HA 3.529 3.529 4.418 -0.889 RESID 151 (E): CA 58.556 58.556 57.637 0.919 RESID 151 (E): CB 30.848 30.848 30.145 0.703 RESID 151 (E): H 9.758 9.758 8.763 0.995 RESID 152 (D): HA 4.467 4.467 4.584 -0.117 RESID 152 (D): CA 53.927 53.927 52.983 0.945 RESID 152 (D): CB 42.095 42.095 41.835 0.260 RESID 152 (D): H 9.582 9.582 7.554 2.028 RESID 153 (N): HA 4.685 4.685 4.771 -0.086 RESID 153 (N): CB 39.479 39.479 38.645 0.834 RESID 153 (N): H 6.489 6.489 7.964 -1.475 RESID 154 (I): HA 5.409 5.409 4.961 0.448 RESID 154 (I): CA 60.070 60.070 58.934 1.136 RESID 154 (I): CB 42.288 42.288 42.521 -0.233 RESID 154 (I): H 8.274 8.274 7.688 0.586 RESID 155 (V): HA 5.109 5.109 4.745 0.364 RESID 155 (V): CA 59.161 59.161 60.135 -0.974 RESID 155 (V): CB 33.993 33.993 33.907 0.086 RESID 155 (V): H 9.170 9.170 8.487 0.683 RESID 156 (V): HA 5.128 5.128 4.135 0.993 RESID 156 (V): CA 61.281 61.281 63.161 -1.880 RESID 156 (V): CB 35.034 35.034 31.125 3.909 RESID 156 (V): H 7.945 7.945 8.365 -0.420 RESID 157 (W): HA 5.538 5.538 5.349 0.189 RESID 157 (W): CA 54.631 54.631 55.322 -0.691 RESID 157 (W): CB 34.499 34.499 33.574 0.925 RESID 157 (W): H 10.210 10.210 9.330 0.880 RESID 158 (L): HA 5.175 5.175 4.649 0.526 RESID 158 (L): CA 50.707 50.707 51.370 -0.662 RESID 158 (L): CB 41.517 41.517 43.115 -1.598 RESID 158 (L): H 7.972 7.972 8.457 -0.485 RESID 159 (P): HA 3.677 3.677 4.162 -0.485 RESID 159 (P): CA 64.344 64.344 63.735 0.609 RESID 159 (P): CB 32.898 32.898 31.880 1.018 RESID 160 (Q): HA 3.935 3.935 3.919 0.016 RESID 160 (Q): CA 57.495 57.495 57.142 0.353 RESID 160 (Q): CB 28.617 28.617 28.964 -0.347 RESID 160 (Q): H 8.800 8.800 8.110 0.690 RESID 161 (Y): HA 4.698 4.698 4.559 0.139 RESID 161 (Y): CB 42.442 42.442 39.160 3.283 RESID 161 (Y): H 6.788 6.788 7.162 -0.374 RESID 162 (N): HA 3.369 3.369 3.763 -0.394 RESID 162 (N): CA 55.070 55.070 54.462 0.608 RESID 162 (N): CB 36.210 36.210 37.201 -0.991 RESID 162 (N): H 7.515 7.515 8.052 -0.537 RESID 163 (I): HA 4.525 4.525 4.609 -0.084 RESID 163 (I): CA 60.702 60.702 61.362 -0.660 RESID 163 (I): CB 41.734 41.734 39.722 2.012 RESID 163 (I): H 6.222 6.222 7.186 -0.964 RESID 164 (L): HA 5.318 5.318 5.523 -0.205 RESID 164 (L): CA 52.946 52.946 53.292 -0.346 RESID 164 (L): CB 46.438 46.438 47.170 -0.732 RESID 164 (L): H 8.891 8.891 9.268 -0.377 RESID 165 (V): HA 4.307 4.307 4.670 -0.363 RESID 165 (V): CA 62.304 62.304 61.245 1.059 RESID 165 (V): CB 30.070 30.070 31.166 -1.096 RESID 165 (V): H 10.410 10.410 8.750 1.660 RESID 166 (G): CA 46.043 46.043 46.245 -0.202 RESID 166 (G): H 8.498 8.498 8.554 -0.056 RESID 167 (G): CA 45.572 45.572 44.951 0.621 RESID 167 (G): H 7.850 7.850 8.013 -0.163 RESID 168 (C): HA 4.390 4.390 4.060 0.330 RESID 168 (C): CA 62.028 62.028 61.718 0.310 RESID 168 (C): CB 27.570 27.570 25.311 2.259 RESID 168 (C): H 8.294 8.294 8.553 -0.259 RESID 169 (L): HA 3.938 3.938 4.446 -0.508 RESID 169 (L): CA 56.617 56.617 57.739 -1.122 RESID 169 (L): CB 44.233 44.233 42.555 1.678 RESID 169 (L): H 6.691 6.691 7.928 -1.237 RESID 170 (V): HA 4.458 4.458 4.571 -0.113 RESID 170 (V): CA 60.979 60.979 60.828 0.151 RESID 170 (V): CB 34.100 34.100 32.157 1.943 RESID 170 (V): H 7.590 7.590 7.556 0.034 RESID 171 (K): H 8.497 8.497 8.738 -0.241 RESID 172 (S): HA 4.545 4.545 4.658 -0.113 RESID 172 (S): CA 58.000 58.000 56.507 1.493 RESID 172 (S): CB 64.511 64.511 65.255 -0.744 RESID 172 (S): H 8.291 8.291 8.216 0.075 RESID 173 (T): HA 3.161 3.161 4.231 -1.070 RESID 173 (T): CA 65.228 65.228 65.554 -0.326 RESID 173 (T): CB 68.382 68.382 68.920 -0.538 RESID 173 (T): H 8.340 8.340 9.034 -0.694 RESID 174 (S): HA 4.307 4.307 4.643 -0.336 RESID 174 (S): CA 59.126 59.126 57.016 2.110 RESID 174 (S): CB 63.675 63.675 63.153 0.522 RESID 174 (S): H 7.940 7.940 7.969 -0.029 RESID 175 (A): HA 4.521 4.521 4.460 0.061 RESID 175 (A): CA 52.975 52.975 51.769 1.206 RESID 175 (A): CB 19.955 19.955 20.404 -0.449 RESID 175 (A): H 7.733 7.733 7.766 -0.033 RESID 176 (K): HA 4.581 4.581 4.501 0.080 RESID 176 (K): CA 55.233 55.233 56.386 -1.153 RESID 176 (K): CB 33.382 33.382 33.517 -0.134 RESID 176 (K): H 8.903 8.903 8.506 0.397 RESID 177 (D): HA 4.684 4.684 4.712 -0.028 RESID 177 (D): CB 43.202 43.202 42.856 0.346 RESID 177 (D): H 7.858 7.858 7.532 0.326 RESID 178 (L): HA 3.985 3.985 4.303 -0.318 RESID 178 (L): CA 56.328 56.328 56.023 0.305 RESID 178 (L): CB 42.563 42.563 42.160 0.404 RESID 178 (L): H 8.430 8.430 8.506 -0.076 RESID 179 (G): CA 45.711 45.711 44.905 0.806 RESID 179 (G): H 8.880 8.880 8.027 0.853 RESID 180 (N): HA 4.772 4.772 4.813 -0.041 RESID 180 (N): CA 54.360 54.360 52.939 1.421 RESID 180 (N): CB 38.302 38.302 39.750 -1.448 RESID 181 (V): HA 4.706 4.706 3.807 0.899 RESID 181 (V): CB 31.764 31.764 30.560 1.204 RESID 181 (V): H 8.776 8.776 7.776 1.000 RESID 182 (A): HA 4.138 4.138 4.078 0.060 RESID 182 (A): CA 56.081 56.081 54.467 1.614 RESID 182 (A): CB 18.661 18.661 18.890 -0.229 RESID 182 (A): H 8.170 8.170 8.124 0.046 RESID 183 (D): HA 4.941 4.941 4.585 0.356 RESID 183 (D): CA 53.039 53.039 53.231 -0.192 RESID 183 (D): CB 42.226 42.226 41.076 1.150 RESID 183 (D): H 7.837 7.837 8.063 -0.226 RESID 184 (A): HA 4.356 4.356 4.300 0.056 RESID 184 (A): CA 51.689 51.689 50.796 0.893 RESID 184 (A): CB 22.565 22.565 21.284 1.281 RESID 184 (A): H 6.954 6.954 7.001 -0.047 RESID 185 (Y): HA 4.599 4.599 4.782 -0.183 RESID 185 (Y): CA 57.120 57.120 57.276 -0.156 RESID 185 (Y): CB 38.673 38.673 38.065 0.608 RESID 185 (Y): H 8.883 8.883 8.508 0.375 RESID 186 (V): HA 4.099 4.099 4.063 0.036 RESID 186 (V): CA 67.481 67.481 65.482 1.999 RESID 186 (V): CB 31.929 31.929 31.840 0.089 RESID 186 (V): H 8.659 8.659 8.602 0.057 RESID 187 (N): HA 4.780 4.780 4.656 0.124 RESID 187 (N): CA 55.924 55.924 55.318 0.606 RESID 187 (N): CB 38.271 38.271 38.469 -0.198 RESID 187 (N): H 8.861 8.861 8.559 0.302 RESID 188 (E): HA 4.504 4.504 4.579 -0.075 RESID 188 (E): CA 58.248 58.248 56.389 1.859 RESID 188 (E): CB 31.277 31.277 30.741 0.536 RESID 188 (E): H 7.894 7.894 8.111 -0.217 RESID 189 (W): HA 4.717 4.717 4.538 0.179 RESID 189 (W): CB 31.079 31.079 29.386 1.693 RESID 189 (W): H 7.922 7.922 8.651 -0.729 RESID 190 (S): HA 4.002 4.002 4.155 -0.153 RESID 190 (S): CA 62.411 62.411 61.239 1.173 RESID 190 (S): CB 62.212 62.212 62.763 -0.551 RESID 190 (S): H 8.582 8.582 8.227 0.355 RESID 191 (T): HA 4.016 4.016 4.209 -0.193 RESID 191 (T): CA 66.619 66.619 65.919 0.700 RESID 191 (T): CB 68.763 68.763 68.767 -0.004 RESID 191 (T): H 7.603 7.603 8.146 -0.543 RESID 192 (S): HA 4.230 4.230 4.402 -0.172 RESID 192 (S): CA 62.522 62.522 61.418 1.104 RESID 192 (S): CB 62.300 62.300 63.188 -0.888 RESID 192 (S): H 8.461 8.461 8.069 0.392 RESID 193 (I): HA 3.731 3.731 3.939 -0.208 RESID 193 (I): CA 64.669 64.669 63.610 1.059 RESID 193 (I): CB 36.122 36.122 36.801 -0.679 RESID 193 (I): H 8.164 8.164 8.445 -0.281 RESID 194 (E): HA 4.049 4.049 4.045 0.004 RESID 194 (E): CA 60.830 60.830 59.462 1.368 RESID 194 (E): CB 29.302 29.302 28.949 0.353 RESID 194 (E): H 8.631 8.631 7.926 0.705 RESID 195 (N): HA 4.542 4.542 4.711 -0.169 RESID 195 (N): CA 55.906 55.906 55.234 0.672 RESID 195 (N): CB 37.672 37.672 38.624 -0.952 RESID 195 (N): H 8.655 8.655 7.607 1.048 RESID 196 (V): HA 3.591 3.591 4.124 -0.533 RESID 196 (V): CA 67.745 67.745 64.755 2.990 RESID 196 (V): CB 31.762 31.762 31.565 0.197 RESID 196 (V): H 7.733 7.733 8.112 -0.379 RESID 197 (L): HA 4.000 4.000 4.708 -0.708 RESID 197 (L): CA 57.727 57.727 55.736 1.991 RESID 197 (L): CB 42.667 42.667 41.600 1.067 RESID 197 (L): H 8.166 8.166 7.270 0.896 RESID 198 (K): HA 3.946 3.946 4.365 -0.419 RESID 198 (K): CA 58.239 58.239 57.123 1.116 RESID 198 (K): CB 33.405 33.405 33.222 0.183 RESID 198 (K): H 8.015 8.015 7.478 0.537 RESID 199 (R): HA 3.613 3.613 4.407 -0.794 RESID 199 (R): CA 58.809 58.809 57.966 0.843 RESID 199 (R): CB 30.691 30.691 32.463 -1.772 RESID 199 (R): H 7.088 7.088 7.672 -0.584 RESID 200 (Y): HA 4.414 4.414 4.196 0.218 RESID 200 (Y): CA 55.158 55.158 56.516 -1.358 RESID 200 (Y): CB 36.936 36.936 37.356 -0.420 RESID 200 (Y): H 7.236 7.236 7.548 -0.312 RESID 201 (R): HA 4.256 4.256 4.055 0.201 RESID 201 (R): CA 57.356 57.356 57.730 -0.374 RESID 201 (R): CB 30.966 30.966 29.743 1.223 RESID 201 (R): H 7.847 7.847 7.934 -0.087 RESID 202 (N): HA 4.965 4.965 4.571 0.394 RESID 202 (N): CA 52.781 52.781 54.238 -1.457 RESID 202 (N): CB 38.880 38.880 37.761 1.119 RESID 202 (N): H 8.518 8.518 8.302 0.216 RESID 203 (I): HA 4.075 4.075 4.663 -0.588 RESID 203 (I): CA 63.082 63.082 60.743 2.339 RESID 203 (I): CB 41.373 41.373 41.073 0.300 RESID 203 (I): H 8.216 8.216 7.895 0.321 RESID 204 (N): HA 5.117 5.117 4.595 0.522 RESID 204 (N): CA 54.624 54.624 54.475 0.149 RESID 204 (N): CB 40.022 40.022 40.108 -0.085 RESID 204 (N): H 9.379 9.379 9.003 0.376 RESID 205 (A): HA 4.989 4.989 4.696 0.293 RESID 205 (A): CA 51.751 51.751 52.142 -0.392 RESID 205 (A): CB 22.065 22.065 21.781 0.284 RESID 205 (A): H 7.410 7.410 7.394 0.016 RESID 206 (V): HA 5.295 5.295 5.148 0.147 RESID 206 (V): CA 60.433 60.433 60.484 -0.051 RESID 206 (V): CB 34.781 34.781 34.626 0.155 RESID 206 (V): H 8.749 8.749 8.405 0.344 RESID 207 (V): HA 4.614 4.614 4.526 0.088 RESID 207 (V): CB 34.005 34.005 32.294 1.712 RESID 207 (V): H 8.957 8.957 9.121 -0.164 RESID 208 (P): HA 4.833 4.833 4.733 0.100 RESID 208 (P): CA 62.246 62.246 62.758 -0.512 RESID 208 (P): CB 32.790 32.790 32.683 0.107 RESID 209 (G): CA 47.562 47.562 45.435 2.127 RESID 209 (G): H 7.194 7.194 8.202 -1.008 RESID 210 (H): HA 4.567 4.567 5.253 -0.686 RESID 210 (H): CA 55.305 55.305 55.320 -0.015 RESID 210 (H): CB 31.061 31.061 33.353 -2.292 RESID 210 (H): H 7.725 7.725 7.380 0.345 RESID 211 (G): CA 44.100 44.100 45.316 -1.216 RESID 211 (G): H 9.240 9.240 8.366 0.874 RESID 212 (E): HA 4.255 4.255 4.488 -0.233 RESID 212 (E): CA 57.416 57.416 54.920 2.496 RESID 212 (E): CB 30.621 30.621 31.864 -1.243 RESID 212 (E): H 8.272 8.272 7.924 0.348 RESID 213 (V): HA 3.916 3.916 4.081 -0.165 RESID 213 (V): CA 64.124 64.124 62.221 1.903 RESID 213 (V): CB 32.553 32.553 31.515 1.038 RESID 213 (V): H 8.336 8.336 8.378 -0.042 RESID 214 (G): CA 46.137 46.137 45.736 0.401 RESID 214 (G): H 8.127 8.127 8.687 -0.560 RESID 215 (D): HA 4.916 4.916 4.872 0.044 RESID 215 (D): CA 52.956 52.956 53.500 -0.544 RESID 215 (D): CB 41.904 41.904 44.154 -2.250 RESID 215 (D): H 8.396 8.396 7.805 0.591 RESID 216 (K): HA 3.964 3.964 4.102 -0.138 RESID 216 (K): CA 60.209 60.209 59.103 1.106 RESID 216 (K): CB 32.629 32.629 31.970 0.659 RESID 216 (K): H 8.658 8.658 8.779 -0.121 RESID 217 (G): CA 47.400 47.400 46.520 0.880 RESID 217 (G): H 9.270 9.270 8.497 0.773 RESID 218 (L): HA 4.278 4.278 4.182 0.096 RESID 218 (L): CA 59.919 59.919 57.242 2.677 RESID 218 (L): CB 41.844 41.844 41.878 -0.034 RESID 218 (L): H 8.500 8.500 7.721 0.779 RESID 219 (L): HA 4.052 4.052 4.176 -0.124 RESID 219 (L): CA 60.061 60.061 57.453 2.608 RESID 219 (L): CB 40.768 40.768 41.067 -0.299 RESID 219 (L): H 8.055 8.055 7.844 0.211 RESID 220 (L): HA 4.098 4.098 4.069 0.029 RESID 220 (L): CA 58.225 58.225 57.606 0.619 RESID 220 (L): CB 40.447 40.447 40.982 -0.535 RESID 220 (L): H 6.978 6.978 7.553 -0.575 RESID 221 (H): HA 4.525 4.525 4.397 0.128 RESID 221 (H): CA 58.983 58.983 59.832 -0.849 RESID 221 (H): CB 30.038 30.038 29.600 0.438 RESID 221 (H): H 8.833 8.833 7.776 1.057 RESID 222 (T): HA 4.457 4.457 3.973 0.484 RESID 222 (T): CA 68.959 68.959 66.142 2.817 RESID 222 (T): CB 68.872 68.872 68.448 0.424 RESID 222 (T): H 7.693 7.693 7.694 -0.001 RESID 223 (L): HA 3.916 3.916 3.983 -0.067 RESID 223 (L): CA 58.587 58.587 57.927 0.660 RESID 223 (L): CB 41.673 41.673 41.481 0.192 RESID 223 (L): H 7.479 7.479 7.471 0.008 RESID 224 (D): HA 4.359 4.359 4.486 -0.127 RESID 224 (D): CA 57.672 57.672 56.564 1.108 RESID 224 (D): CB 40.495 40.495 41.011 -0.516 RESID 224 (D): H 7.707 7.707 7.649 0.058 RESID 225 (L): HA 3.991 3.991 4.482 -0.491 RESID 225 (L): CA 56.484 56.484 55.266 1.218 RESID 225 (L): CB 42.498 42.498 43.610 -1.112 RESID 225 (L): H 7.405 7.405 7.480 -0.075 RESID 226 (L): HA 4.055 4.055 4.655 -0.600 RESID 226 (L): CA 55.487 55.487 54.351 1.136 RESID 226 (L): CB 43.958 43.958 42.464 1.494 RESID 226 (L): H 7.078 7.078 7.878 -0.800 N HA C CA CB H RESID 4 (V): ----- -0.109 ----- 0.196 0.493 0.066 RESID 5 (E): ----- -0.129 ----- 0.773 0.079 0.107 RESID 6 (K): ----- -0.394 ----- 0.837 0.379 -0.123 RESID 7 (T): ----- 0.033 ----- 0.268 1.049 0.011 RESID 8 (V): ----- 0.572 ----- 0.039 2.110 0.624 RESID 9 (I): ----- 0.132 ----- -0.327 1.188 0.779 RESID 10 (K): ----- 0.327 ----- -0.086 3.495 0.166 RESID 11 (N): ----- 0.287 ----- -1.219 -0.894 0.214 RESID 12 (E): ----- 0.097 ----- 1.620 0.480 0.165 RESID 13 (T): ----- 0.220 ----- -1.372 0.496 -0.454 RESID 14 (G): ----- ----- ----- 1.062 ----- -0.577 RESID 15 (T): ----- -0.067 ----- -3.378 0.642 0.273 RESID 16 (I): ----- 0.506 ----- 0.806 3.029 -0.458 RESID 17 (S): ----- 0.091 ----- 0.235 1.229 0.899 RESID 18 (I): ----- 0.921 ----- -0.535 0.798 0.808 RESID 19 (S): ----- 0.936 ----- 0.083 1.728 1.171 RESID 20 (Q): ----- -0.160 ----- 2.878 2.083 -0.181 RESID 21 (L): ----- 0.586 ----- -0.214 0.792 0.210 RESID 22 (N): ----- -0.149 ----- -0.047 -0.055 0.889 RESID 23 (K): ----- -0.488 ----- 3.873 -1.933 ----- RESID 24 (N): ----- 0.253 ----- 1.521 -0.618 0.417 RESID 25 (V): ----- -0.343 ----- 1.323 -0.732 0.059 RESID 26 (W): ----- -0.068 ----- 0.153 -1.797 0.078 RESID 27 (V): ----- 0.210 ----- 1.430 1.377 1.309 RESID 28 (H): ----- 0.580 ----- -0.463 3.419 -0.156 RESID 29 (T): ----- 1.240 ----- 0.032 3.553 0.496 RESID 30 (E): ----- 1.563 ----- -2.064 3.898 0.662 RESID 31 (L): ----- 0.079 ----- ----- 0.518 0.777 RESID 32 (G): ----- ----- ----- -1.347 ----- -0.216 RESID 33 (S): ----- 0.260 ----- -0.987 -0.134 -0.234 RESID 34 (F): ----- 0.119 ----- ----- 3.175 -0.318 RESID 35 (N): ----- -0.097 ----- -0.178 -0.065 ----- RESID 36 (G): ----- ----- ----- 0.820 ----- 0.256 RESID 37 (E): ----- 0.068 ----- -0.004 1.799 0.030 RESID 38 (A): ----- 0.720 ----- -1.179 0.003 -0.262 RESID 39 (V): ----- 0.522 ----- 0.997 3.666 0.730 RESID 40 (P): ----- 0.692 ----- -0.013 1.233 ----- RESID 41 (S): ----- -0.291 ----- ----- 0.227 -0.132 RESID 42 (N): ----- 1.915 ----- -2.661 3.822 0.747 RESID 43 (G): ----- ----- ----- -0.315 ----- 0.552 RESID 44 (L): ----- 0.633 ----- -1.746 3.499 1.024 RESID 45 (V): ----- -0.303 ----- 1.671 2.407 1.389 RESID 46 (L): ----- 0.452 ----- -0.789 0.062 0.500 RESID 47 (N): ----- -0.203 ----- ----- -0.370 0.484 RESID 48 (T): ----- 0.503 ----- -0.374 0.024 -0.358 RESID 49 (S): ----- -0.306 ----- 0.796 -0.431 ----- RESID 50 (K): ----- 0.377 ----- ----- 0.436 0.489 RESID 51 (G): ----- ----- ----- -0.091 ----- -0.368 RESID 52 (L): ----- 0.751 ----- -1.869 1.008 0.825 RESID 53 (V): ----- 0.039 ----- -0.793 -0.341 0.888 RESID 54 (L): ----- 0.474 ----- -0.823 -1.275 0.390 RESID 55 (V): ----- 0.302 ----- 0.326 0.036 0.726 RESID 56 (D): ----- 0.358 ----- ----- 1.417 0.901 RESID 57 (S): ----- 0.172 ----- -3.317 1.748 -0.215 RESID 58 (S): ----- -0.265 ----- 0.493 -0.176 -0.614 RESID 59 (W): ----- -0.531 ----- -1.010 1.565 -1.167 RESID 60 (D): ----- -0.502 ----- -0.538 -1.849 -0.730 RESID 61 (D): ----- 0.285 ----- 1.523 1.944 -0.189 RESID 62 (K): ----- -0.027 ----- 1.464 0.233 -0.187 RESID 63 (L): ----- -0.043 ----- 0.988 1.914 1.720 RESID 64 (T): ----- 0.446 ----- 1.285 0.279 -0.562 RESID 65 (K): ----- -0.209 ----- 1.299 0.415 0.385 RESID 66 (E): ----- -0.083 ----- ----- -0.110 -0.207 RESID 67 (L): ----- -0.295 ----- 2.212 -1.172 0.903 RESID 68 (I): ----- -0.776 ----- 2.148 -0.723 0.370 RESID 69 (E): ----- -0.165 ----- 1.552 -0.023 -0.059 RESID 70 (M): ----- -0.719 ----- 2.489 -0.380 0.834 RESID 71 (V): ----- -0.274 ----- 0.065 0.291 0.861 RESID 72 (E): ----- 0.040 ----- 2.122 0.029 0.970 RESID 74 (K): ----- -0.181 ----- 0.328 -0.775 -0.154 RESID 75 (F): ----- 0.092 ----- -0.201 -0.208 0.318 RESID 76 (Q): ----- 0.041 ----- -0.295 -0.164 -0.619 RESID 77 (K): ----- -0.085 ----- 0.760 3.037 -0.054 RESID 78 (R): ----- 0.140 ----- -1.111 1.028 -0.517 RESID 79 (V): ----- 0.589 ----- -0.461 -0.094 1.644 RESID 80 (T): ----- 0.003 ----- 1.080 -0.402 0.745 RESID 81 (D): ----- 0.575 ----- -0.671 2.515 -0.404 RESID 82 (V): ----- 1.136 ----- -2.319 1.897 0.515 RESID 83 (I): ----- 0.332 ----- -1.294 3.078 0.352 RESID 84 (I): ----- 0.502 ----- -0.987 -0.121 0.036 RESID 85 (T): ----- 0.137 ----- 2.071 -0.032 2.740 RESID 86 (H): ----- -0.178 ----- ----- -3.382 ----- RESID 87 (A): ----- -0.016 ----- 0.251 -0.441 0.338 RESID 88 (H): ----- 0.737 ----- -2.763 2.312 -1.699 RESID 89 (A): ----- -0.320 ----- 1.285 0.700 ----- RESID 90 (D): ----- -1.089 ----- 1.696 -5.034 -0.047 RESID 91 (R): ----- -0.410 ----- -1.324 0.931 -1.175 RESID 92 (I): ----- -0.466 ----- 0.608 6.612 0.018 RESID 93 (G): ----- ----- ----- 0.032 ----- 0.600 RESID 94 (G): ----- ----- ----- 0.612 ----- -0.810 RESID 95 (I): ----- 0.229 ----- 0.580 0.281 0.074 RESID 96 (K): ----- -0.117 ----- 2.724 0.010 0.749 RESID 97 (T): ----- -0.532 ----- 3.071 -1.150 -0.003 RESID 98 (L): ----- -0.427 ----- 0.972 -2.300 -0.050 RESID 99 (K): ----- -0.170 ----- ----- ----- -0.122 RESID 100 (E): ----- -0.294 ----- 1.787 -0.338 0.349 RESID 101 (R): ----- 0.154 ----- -1.454 0.615 -0.189 RESID 102 (G): ----- ----- ----- 1.887 ----- 0.191 RESID 103 (I): ----- -0.620 ----- 1.748 0.101 -0.217 RESID 104 (K): ----- -0.145 ----- 1.330 0.875 -0.700 RESID 105 (A): ----- 0.094 ----- -0.582 -0.900 -0.013 RESID 106 (H): ----- 0.632 ----- -0.970 -0.421 1.248 RESID 107 (S): ----- 0.460 ----- 1.068 2.158 0.191 RESID 108 (T): ----- 0.404 ----- 0.993 0.800 1.819 RESID 109 (A): ----- 0.041 ----- 1.029 -0.145 0.183 RESID 110 (L): ----- -0.105 ----- 0.625 0.289 0.229 RESID 111 (T): ----- 0.073 ----- 0.096 -0.732 -0.174 RESID 112 (A): ----- -0.659 ----- 3.813 -1.203 -0.061 RESID 113 (E): ----- -0.344 ----- 2.267 -1.403 -0.364 RESID 114 (L): ----- -0.588 ----- 2.187 0.832 0.657 RESID 115 (A): ----- 0.027 ----- 1.088 0.250 1.062 RESID 116 (K): ----- -0.027 ----- 0.828 0.726 -0.704 RESID 117 (K): ----- -0.008 ----- 1.079 1.103 -0.025 RESID 118 (N): ----- 0.164 ----- 0.243 0.238 0.232 RESID 119 (G): ----- ----- ----- 1.422 ----- 0.293 RESID 120 (Y): ----- 0.065 ----- 0.762 1.126 0.182 RESID 121 (E): ----- -0.103 ----- 1.450 -0.058 -0.917 RESID 122 (E): ----- -0.088 ----- 1.167 2.679 -0.340 RESID 123 (P): ----- 0.377 ----- ----- -1.647 ----- RESID 124 (L): ----- 0.019 ----- 1.868 2.163 0.636 RESID 125 (G): ----- ----- ----- 1.403 ----- -0.478 RESID 126 (D): ----- -0.409 ----- 1.139 -0.600 1.830 RESID 127 (L): ----- -0.421 ----- 1.612 -3.355 1.170 RESID 128 (Q): ----- -0.013 ----- -1.007 -0.007 -0.586 RESID 129 (T): ----- 0.263 ----- 2.778 -0.971 0.174 RESID 130 (V): ----- 0.475 ----- 1.202 2.368 -0.330 RESID 131 (T): ----- 0.043 ----- ----- 0.963 0.398 RESID 132 (N): ----- 0.446 ----- 1.226 0.371 0.498 RESID 133 (L): ----- -0.010 ----- 0.508 1.988 0.483 RESID 134 (K): ----- 0.445 ----- 0.659 0.865 0.058 RESID 135 (F): ----- 0.144 ----- -0.424 2.084 0.468 RESID 136 (G): ----- ----- ----- 3.008 ----- 0.753 RESID 137 (N): ----- 0.310 ----- ----- 0.142 ----- RESID 138 (M): ----- 0.391 ----- 1.064 0.534 0.470 RESID 139 (K): ----- 0.126 ----- ----- 2.054 -0.648 RESID 140 (V): ----- 0.189 ----- ----- 2.728 0.744 RESID 141 (E): ----- 0.636 ----- 0.070 1.043 0.479 RESID 142 (T): ----- 0.875 ----- 0.151 -0.878 1.227 RESID 143 (F): ----- 1.176 ----- -3.132 1.057 0.433 RESID 144 (Y): ----- 0.523 ----- 0.641 0.176 0.606 RESID 145 (P): ----- -0.116 ----- -0.102 0.651 ----- RESID 146 (G): ----- ----- ----- -0.230 ----- ----- RESID 147 (K): ----- -0.383 ----- 0.061 0.959 -0.272 RESID 148 (G): ----- ----- ----- 1.260 ----- -0.261 RESID 149 (H): ----- -0.368 ----- 1.723 -2.966 -0.878 RESID 150 (T): ----- 0.026 ----- ----- 2.200 0.251 RESID 151 (E): ----- -0.889 ----- 0.919 0.703 0.995 RESID 152 (D): ----- -0.117 ----- 0.945 0.260 2.028 RESID 153 (N): ----- -0.086 ----- ----- 0.834 -1.475 RESID 154 (I): ----- 0.448 ----- 1.136 -0.233 0.586 RESID 155 (V): ----- 0.364 ----- -0.974 0.086 0.683 RESID 156 (V): ----- 0.993 ----- -1.880 3.909 -0.420 RESID 157 (W): ----- 0.189 ----- -0.691 0.925 0.880 RESID 158 (L): ----- 0.526 ----- -0.662 -1.598 -0.485 RESID 159 (P): ----- -0.485 ----- 0.609 1.018 ----- RESID 160 (Q): ----- 0.016 ----- 0.353 -0.347 0.690 RESID 161 (Y): ----- 0.139 ----- ----- 3.283 -0.374 RESID 162 (N): ----- -0.394 ----- 0.608 -0.991 -0.537 RESID 163 (I): ----- -0.084 ----- -0.660 2.012 -0.964 RESID 164 (L): ----- -0.205 ----- -0.346 -0.732 -0.377 RESID 165 (V): ----- -0.363 ----- 1.059 -1.096 1.660 RESID 166 (G): ----- ----- ----- -0.202 ----- -0.056 RESID 167 (G): ----- ----- ----- 0.621 ----- -0.163 RESID 168 (C): ----- 0.330 ----- 0.310 2.259 -0.259 RESID 169 (L): ----- -0.508 ----- -1.122 1.678 -1.237 RESID 170 (V): ----- -0.113 ----- 0.151 1.943 0.034 RESID 171 (K): ----- ----- ----- ----- ----- -0.241 RESID 172 (S): ----- -0.113 ----- 1.493 -0.744 0.075 RESID 173 (T): ----- -1.070 ----- -0.326 -0.538 -0.694 RESID 174 (S): ----- -0.336 ----- 2.110 0.522 -0.029 RESID 175 (A): ----- 0.061 ----- 1.206 -0.449 -0.033 RESID 176 (K): ----- 0.080 ----- -1.153 -0.134 0.397 RESID 177 (D): ----- -0.028 ----- ----- 0.346 0.326 RESID 178 (L): ----- -0.318 ----- 0.305 0.404 -0.076 RESID 179 (G): ----- ----- ----- 0.806 ----- 0.853 RESID 180 (N): ----- -0.041 ----- 1.421 -1.448 ----- RESID 181 (V): ----- 0.899 ----- ----- 1.204 1.000 RESID 182 (A): ----- 0.060 ----- 1.614 -0.229 0.046 RESID 183 (D): ----- 0.356 ----- -0.192 1.150 -0.226 RESID 184 (A): ----- 0.056 ----- 0.893 1.281 -0.047 RESID 185 (Y): ----- -0.183 ----- -0.156 0.608 0.375 RESID 186 (V): ----- 0.036 ----- 1.999 0.089 0.057 RESID 187 (N): ----- 0.124 ----- 0.606 -0.198 0.302 RESID 188 (E): ----- -0.075 ----- 1.859 0.536 -0.217 RESID 189 (W): ----- 0.179 ----- ----- 1.693 -0.729 RESID 190 (S): ----- -0.153 ----- 1.173 -0.551 0.355 RESID 191 (T): ----- -0.193 ----- 0.700 -0.004 -0.543 RESID 192 (S): ----- -0.172 ----- 1.104 -0.888 0.392 RESID 193 (I): ----- -0.208 ----- 1.059 -0.679 -0.281 RESID 194 (E): ----- 0.004 ----- 1.368 0.353 0.705 RESID 195 (N): ----- -0.169 ----- 0.672 -0.952 1.048 RESID 196 (V): ----- -0.533 ----- 2.990 0.197 -0.379 RESID 197 (L): ----- -0.708 ----- 1.991 1.067 0.896 RESID 198 (K): ----- -0.419 ----- 1.116 0.183 0.537 RESID 199 (R): ----- -0.794 ----- 0.843 -1.772 -0.584 RESID 200 (Y): ----- 0.218 ----- -1.358 -0.420 -0.312 RESID 201 (R): ----- 0.201 ----- -0.374 1.223 -0.087 RESID 202 (N): ----- 0.394 ----- -1.457 1.119 0.216 RESID 203 (I): ----- -0.588 ----- 2.339 0.300 0.321 RESID 204 (N): ----- 0.522 ----- 0.149 -0.085 0.376 RESID 205 (A): ----- 0.293 ----- -0.392 0.284 0.016 RESID 206 (V): ----- 0.147 ----- -0.051 0.155 0.344 RESID 207 (V): ----- 0.088 ----- ----- 1.712 -0.164 RESID 208 (P): ----- 0.100 ----- -0.512 0.107 ----- RESID 209 (G): ----- ----- ----- 2.127 ----- -1.008 RESID 210 (H): ----- -0.686 ----- -0.015 -2.292 0.345 RESID 211 (G): ----- ----- ----- -1.216 ----- 0.874 RESID 212 (E): ----- -0.233 ----- 2.496 -1.243 0.348 RESID 213 (V): ----- -0.165 ----- 1.903 1.038 -0.042 RESID 214 (G): ----- ----- ----- 0.401 ----- -0.560 RESID 215 (D): ----- 0.044 ----- -0.544 -2.250 0.591 RESID 216 (K): ----- -0.138 ----- 1.106 0.659 -0.121 RESID 217 (G): ----- ----- ----- 0.880 ----- 0.773 RESID 218 (L): ----- 0.096 ----- 2.677 -0.034 0.779 RESID 219 (L): ----- -0.124 ----- 2.608 -0.299 0.211 RESID 220 (L): ----- 0.029 ----- 0.619 -0.535 -0.575 RESID 221 (H): ----- 0.128 ----- -0.849 0.438 1.057 RESID 222 (T): ----- 0.484 ----- 2.817 0.424 -0.001 RESID 223 (L): ----- -0.067 ----- 0.660 0.192 0.008 RESID 224 (D): ----- -0.127 ----- 1.108 -0.516 0.058 RESID 225 (L): ----- -0.491 ----- 1.218 -1.112 -0.075 RESID 226 (L): ----- -0.600 ----- 1.136 1.494 -0.800 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 242 Average Difference: -0.065 +/- 0.467 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: 1.387 ppm Count: 201 Average Difference: -0.487 +/- 1.302 ppm DATA CS_STAT_INFO CB RMS: 1.552 ppm Count: 201 Average Difference: -0.472 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 209 Average Difference: -0.182 +/- 0.651 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.563 -0.185 RESID 3 (K): CA 56.704 56.704 55.473 1.231 RESID 3 (K): CB 33.587 33.587 33.685 -0.098 RESID 4 (V): HA 4.166 4.166 3.945 0.221 RESID 4 (V): CA 62.414 62.414 63.025 -0.611 RESID 4 (V): CB 33.042 33.042 32.600 0.442 RESID 4 (V): H 8.207 8.207 8.508 -0.301 RESID 5 (E): HA 4.383 4.383 4.596 -0.213 RESID 5 (E): CA 56.474 56.474 55.729 0.745 RESID 5 (E): CB 30.900 30.900 31.511 -0.611 RESID 5 (E): H 8.496 8.496 8.553 -0.057 RESID 6 (K): HA 4.445 4.445 4.749 -0.304 RESID 6 (K): CA 56.320 56.320 55.119 1.201 RESID 6 (K): CB 33.430 33.430 33.584 -0.154 RESID 6 (K): H 8.362 8.362 8.536 -0.174 RESID 7 (T): HA 4.306 4.306 4.443 -0.137 RESID 7 (T): CA 63.537 63.537 62.291 1.246 RESID 7 (T): CB 69.805 69.805 69.099 0.706 RESID 7 (T): H 8.335 8.335 8.189 0.146 RESID 8 (V): HA 5.140 5.140 4.299 0.841 RESID 8 (V): CA 61.566 61.566 63.886 -2.320 RESID 8 (V): CB 35.132 35.132 32.442 2.690 RESID 8 (V): H 8.098 8.098 7.837 0.261 RESID 9 (I): HA 4.495 4.495 4.324 0.171 RESID 9 (I): CA 60.651 60.651 60.707 -0.056 RESID 9 (I): CB 40.509 40.509 38.071 2.438 RESID 9 (I): H 9.300 9.300 9.177 0.123 RESID 10 (K): HA 5.588 5.588 5.005 0.583 RESID 10 (K): CA 54.756 54.756 54.794 -0.038 RESID 10 (K): CB 37.276 37.276 33.768 3.508 RESID 10 (K): H 8.561 8.561 8.418 0.143 RESID 11 (N): HA 4.809 4.809 4.550 0.259 RESID 11 (N): CA 51.953 51.953 53.045 -1.092 RESID 11 (N): CB 37.993 37.993 38.913 -0.920 RESID 11 (N): H 8.456 8.456 8.210 0.246 RESID 12 (E): HA 4.081 4.081 3.955 0.126 RESID 12 (E): CA 60.495 60.495 59.015 1.480 RESID 12 (E): CB 29.771 29.771 29.194 0.577 RESID 12 (E): H 8.941 8.941 8.817 0.124 RESID 13 (T): HA 4.334 4.334 4.160 0.174 RESID 13 (T): CA 61.759 61.759 62.986 -1.228 RESID 13 (T): CB 69.748 69.748 69.055 0.693 RESID 13 (T): H 7.430 7.430 7.816 -0.386 RESID 14 (G): CA 46.433 46.433 45.616 0.817 RESID 14 (G): H 7.677 7.677 8.114 -0.437 RESID 15 (T): HA 4.211 4.211 4.347 -0.136 RESID 15 (T): CA 63.409 63.409 65.257 -1.848 RESID 15 (T): CB 70.287 70.287 69.635 0.652 RESID 15 (T): H 8.167 8.167 7.898 0.269 RESID 16 (I): HA 5.053 5.053 4.708 0.345 RESID 16 (I): CA 61.456 61.456 60.446 1.010 RESID 16 (I): CB 41.838 41.838 38.071 3.767 RESID 16 (I): H 7.895 7.895 8.312 -0.417 RESID 17 (S): HA 5.598 5.598 5.681 -0.083 RESID 17 (S): CA 56.590 56.590 56.054 0.536 RESID 17 (S): CB 66.972 66.972 65.952 1.020 RESID 17 (S): H 9.156 9.156 8.328 0.828 RESID 18 (I): HA 5.890 5.890 5.031 0.859 RESID 18 (I): CA 59.634 59.634 60.336 -0.702 RESID 18 (I): CB 41.010 41.010 40.705 0.305 RESID 18 (I): H 9.435 9.435 8.788 0.647 RESID 19 (S): HA 5.660 5.660 4.751 0.909 RESID 19 (S): CA 56.536 56.536 56.384 0.152 RESID 19 (S): CB 65.969 65.969 64.638 1.331 RESID 19 (S): H 9.409 9.409 8.331 1.078 RESID 20 (Q): HA 2.935 2.935 3.140 -0.205 RESID 20 (Q): CA 58.551 58.551 55.478 3.073 RESID 20 (Q): CB 29.128 29.128 27.312 1.816 RESID 20 (Q): H 8.327 8.327 8.487 -0.160 RESID 21 (L): HA 4.499 4.499 3.920 0.579 RESID 21 (L): CA 56.534 56.534 56.834 -0.299 RESID 21 (L): CB 42.997 42.997 42.237 0.760 RESID 21 (L): H 8.612 8.612 8.382 0.230 RESID 22 (N): HA 4.477 4.477 4.633 -0.156 RESID 22 (N): CA 52.628 52.628 52.683 -0.055 RESID 22 (N): CB 39.604 39.604 39.701 -0.097 RESID 22 (N): H 8.268 8.268 7.381 0.887 RESID 23 (K): HA 3.970 3.970 4.468 -0.498 RESID 23 (K): CA 60.344 60.344 56.448 3.896 RESID 23 (K): CB 32.608 32.608 34.955 -2.347 RESID 24 (N): HA 5.211 5.211 4.973 0.238 RESID 24 (N): CA 54.380 54.380 52.889 1.491 RESID 24 (N): CB 40.912 40.912 41.483 -0.572 RESID 24 (N): H 8.328 8.328 7.931 0.397 RESID 25 (V): HA 4.871 4.871 5.253 -0.382 RESID 25 (V): CA 62.870 62.870 61.467 1.403 RESID 25 (V): CB 34.073 34.073 34.846 -0.773 RESID 25 (V): H 7.644 7.644 7.598 0.046 RESID 26 (W): HA 5.368 5.368 5.483 -0.115 RESID 26 (W): CA 55.723 55.723 55.630 0.093 RESID 26 (W): CB 31.218 31.218 33.129 -1.911 RESID 26 (W): H 9.500 9.500 9.449 0.051 RESID 27 (V): HA 4.840 4.840 4.617 0.223 RESID 27 (V): CA 61.989 61.989 60.732 1.257 RESID 27 (V): CB 34.414 34.414 32.787 1.627 RESID 27 (V): H 9.973 9.973 8.755 1.218 RESID 28 (H): HA 5.788 5.788 5.122 0.666 RESID 28 (H): CA 53.915 53.915 54.801 -0.886 RESID 28 (H): CB 33.116 33.116 29.899 3.217 RESID 28 (H): H 8.488 8.488 8.565 -0.077 RESID 29 (T): HA 6.038 6.038 4.724 1.313 RESID 29 (T): CA 61.685 61.685 61.791 -0.106 RESID 29 (T): CB 73.018 73.018 69.780 3.238 RESID 29 (T): H 9.423 9.423 9.115 0.308 RESID 30 (E): HA 6.036 6.036 4.670 1.366 RESID 30 (E): CA 54.886 54.886 55.878 -0.992 RESID 30 (E): CB 34.190 34.190 31.020 3.170 RESID 30 (E): H 9.119 9.119 8.417 0.702 RESID 31 (L): HA 4.692 4.692 4.593 0.099 RESID 31 (L): CB 43.142 43.142 42.877 0.265 RESID 31 (L): H 8.889 8.889 8.206 0.683 RESID 32 (G): CA 43.240 43.240 44.473 -1.233 RESID 32 (G): H 8.195 8.195 8.254 -0.059 RESID 33 (S): HA 4.806 4.806 4.628 0.178 RESID 33 (S): CA 57.066 57.066 57.794 -0.728 RESID 33 (S): CB 64.237 64.237 64.619 -0.382 RESID 33 (S): H 7.508 7.508 7.773 -0.265 RESID 34 (F): HA 4.717 4.717 4.570 0.147 RESID 34 (F): CB 41.266 41.266 38.827 2.439 RESID 34 (F): H 8.610 8.610 7.792 0.818 RESID 35 (N): HA 4.315 4.315 4.397 -0.082 RESID 35 (N): CA 54.093 54.093 53.949 0.144 RESID 35 (N): CB 37.913 37.913 37.926 -0.013 RESID 36 (G): CA 45.698 45.698 45.072 0.626 RESID 36 (G): H 8.419 8.419 8.554 -0.135 RESID 37 (E): HA 4.569 4.569 4.458 0.111 RESID 37 (E): CA 54.899 54.899 55.656 -0.757 RESID 37 (E): CB 32.441 32.441 30.860 1.581 RESID 37 (E): H 7.712 7.712 7.788 -0.076 RESID 38 (A): HA 4.840 4.840 4.563 0.277 RESID 38 (A): CA 51.615 51.615 51.318 0.297 RESID 38 (A): CB 19.302 19.302 20.747 -1.445 RESID 38 (A): H 8.450 8.450 8.350 0.100 RESID 39 (V): HA 4.773 4.773 4.290 0.483 RESID 39 (V): CA 59.242 59.242 58.494 0.748 RESID 39 (V): CB 35.111 35.111 32.300 2.811 RESID 39 (V): H 8.557 8.557 8.088 0.469 RESID 40 (P): HA 5.589 5.589 4.801 0.788 RESID 40 (P): CA 62.680 62.680 62.780 -0.100 RESID 40 (P): CB 32.615 32.615 31.645 0.970 RESID 41 (S): HA 4.712 4.712 4.998 -0.286 RESID 41 (S): CB 64.367 64.367 63.759 0.608 RESID 41 (S): H 8.732 8.732 8.682 0.050 RESID 42 (N): HA 6.349 6.349 4.638 1.711 RESID 42 (N): CA 51.326 51.326 52.584 -1.258 RESID 42 (N): CB 42.706 42.706 39.021 3.685 RESID 42 (N): H 8.725 8.725 8.452 0.273 RESID 43 (G): CA 44.288 44.288 44.795 -0.507 RESID 43 (G): H 8.642 8.642 7.937 0.705 RESID 44 (L): HA 5.740 5.740 5.090 0.650 RESID 44 (L): CA 53.296 53.296 55.437 -2.141 RESID 44 (L): CB 49.798 49.798 46.580 3.218 RESID 44 (L): H 9.024 9.024 7.980 1.044 RESID 45 (V): HA 4.545 4.545 4.931 -0.386 RESID 45 (V): CA 62.444 62.444 60.449 1.995 RESID 45 (V): CB 34.499 34.499 32.491 2.008 RESID 45 (V): H 10.013 10.013 9.030 0.983 RESID 46 (L): HA 5.130 5.130 4.738 0.392 RESID 46 (L): CA 53.133 53.133 53.815 -0.682 RESID 46 (L): CB 42.455 42.455 42.580 -0.125 RESID 46 (L): H 9.523 9.523 9.032 0.491 RESID 47 (N): HA 4.682 4.682 4.887 -0.205 RESID 47 (N): CB 38.256 38.256 38.517 -0.261 RESID 47 (N): H 8.831 8.831 8.455 0.376 RESID 48 (T): HA 5.189 5.189 4.795 0.394 RESID 48 (T): CA 60.329 60.329 60.487 -0.158 RESID 48 (T): CB 72.150 72.150 72.177 -0.027 RESID 48 (T): H 7.352 7.352 7.619 -0.267 RESID 49 (S): HA 4.292 4.292 4.600 -0.308 RESID 49 (S): CA 60.533 60.533 60.320 0.213 RESID 49 (S): CB 63.182 63.182 63.706 -0.524 RESID 50 (K): HA 4.700 4.700 4.320 0.380 RESID 50 (K): CB 33.619 33.619 33.230 0.390 RESID 50 (K): H 8.127 8.127 7.782 0.345 RESID 51 (G): CA 44.806 44.806 44.621 0.185 RESID 51 (G): H 7.289 7.289 7.608 -0.319 RESID 52 (L): HA 5.190 5.190 4.429 0.761 RESID 52 (L): CA 53.896 53.896 55.962 -2.066 RESID 52 (L): CB 44.343 44.343 43.246 1.097 RESID 52 (L): H 8.998 8.998 8.180 0.818 RESID 53 (V): HA 4.860 4.860 4.963 -0.103 RESID 53 (V): CA 60.094 60.094 60.876 -0.782 RESID 53 (V): CB 34.861 34.861 35.233 -0.372 RESID 53 (V): H 8.591 8.591 7.740 0.851 RESID 54 (L): HA 5.647 5.647 5.130 0.517 RESID 54 (L): CA 52.868 52.868 53.872 -1.004 RESID 54 (L): CB 44.037 44.037 45.162 -1.125 RESID 54 (L): H 8.559 8.559 7.785 0.774 RESID 55 (V): HA 4.390 4.390 3.917 0.473 RESID 55 (V): CA 64.281 64.281 63.579 0.702 RESID 55 (V): CB 31.585 31.585 31.360 0.225 RESID 55 (V): H 9.341 9.341 8.817 0.524 RESID 56 (D): HA 4.675 4.675 4.209 0.466 RESID 56 (D): CB 41.731 41.731 40.936 0.795 RESID 56 (D): H 9.284 9.284 8.657 0.627 RESID 57 (S): HA 4.371 4.371 4.510 -0.139 RESID 57 (S): CA 55.374 55.374 58.337 -2.963 RESID 57 (S): CB 66.187 66.187 65.130 1.056 RESID 57 (S): H 8.251 8.251 7.994 0.257 RESID 58 (S): HA 4.428 4.428 4.515 -0.087 RESID 58 (S): CA 57.504 57.504 56.817 0.687 RESID 58 (S): CB 64.244 64.244 64.757 -0.513 RESID 58 (S): H 7.545 7.545 8.151 -0.606 RESID 59 (W): HA 4.227 4.227 4.749 -0.522 RESID 59 (W): CA 58.791 58.791 59.567 -0.776 RESID 59 (W): CB 31.680 31.680 30.093 1.587 RESID 59 (W): H 7.561 7.561 8.674 -1.113 RESID 60 (D): HA 4.608 4.608 5.105 -0.497 RESID 60 (D): CA 52.786 52.786 53.301 -0.515 RESID 60 (D): CB 42.867 42.867 44.663 -1.796 RESID 60 (D): H 7.319 7.319 7.980 -0.661 RESID 61 (D): HA 4.582 4.582 4.324 0.258 RESID 61 (D): CA 59.300 59.300 57.691 1.609 RESID 61 (D): CB 42.475 42.475 40.457 2.018 RESID 61 (D): H 8.803 8.803 8.947 -0.144 RESID 62 (K): HA 4.081 4.081 4.151 -0.070 RESID 62 (K): CA 60.465 60.465 58.631 1.834 RESID 62 (K): CB 32.361 32.361 31.813 0.548 RESID 62 (K): H 8.179 8.179 8.569 -0.390 RESID 63 (L): HA 4.210 4.210 4.255 -0.045 RESID 63 (L): CA 58.014 58.014 57.299 0.715 RESID 63 (L): CB 44.077 44.077 42.203 1.874 RESID 63 (L): H 9.535 9.535 7.705 1.830 RESID 64 (T): HA 4.248 4.248 3.931 0.317 RESID 64 (T): CA 67.957 67.957 66.293 1.664 RESID 64 (T): CB 68.699 68.699 68.663 0.036 RESID 64 (T): H 7.692 7.692 8.329 -0.637 RESID 65 (K): HA 3.676 3.676 3.874 -0.198 RESID 65 (K): CA 61.286 61.286 59.958 1.328 RESID 65 (K): CB 32.666 32.666 32.379 0.287 RESID 65 (K): H 8.615 8.615 8.148 0.467 RESID 66 (E): HA 4.041 4.041 4.133 -0.092 RESID 66 (E): CB 29.628 29.628 29.353 0.275 RESID 66 (E): H 7.586 7.586 7.817 -0.231 RESID 67 (L): HA 4.026 4.026 4.313 -0.287 RESID 67 (L): CA 58.784 58.784 56.692 2.092 RESID 67 (L): CB 41.948 41.948 42.950 -1.002 RESID 67 (L): H 8.454 8.454 7.499 0.955 RESID 68 (I): HA 3.426 3.426 3.729 -0.303 RESID 68 (I): CA 65.687 65.687 64.228 1.459 RESID 68 (I): CB 37.808 37.808 38.078 -0.270 RESID 68 (I): H 8.314 8.314 8.187 0.127 RESID 69 (E): HA 4.041 4.041 4.182 -0.141 RESID 69 (E): CA 60.105 60.105 58.777 1.328 RESID 69 (E): CB 29.366 29.366 29.437 -0.071 RESID 69 (E): H 8.324 8.324 8.448 -0.124 RESID 70 (M): HA 4.040 4.040 4.800 -0.759 RESID 70 (M): CA 60.006 60.006 57.486 2.520 RESID 70 (M): CB 34.116 34.116 35.099 -0.983 RESID 70 (M): H 8.369 8.369 7.581 0.788 RESID 71 (V): HA 3.993 3.993 4.232 -0.239 RESID 71 (V): CA 65.626 65.626 66.042 -0.416 RESID 71 (V): CB 31.191 31.191 30.993 0.198 RESID 71 (V): H 8.440 8.440 7.629 0.811 RESID 72 (E): HA 4.503 4.503 4.410 0.093 RESID 72 (E): CA 60.433 60.433 59.289 1.144 RESID 72 (E): CB 29.017 29.017 29.448 -0.431 RESID 72 (E): H 8.811 8.811 7.661 1.150 RESID 74 (K): HA 3.922 3.922 4.110 -0.188 RESID 74 (K): CA 58.588 58.588 58.362 0.226 RESID 74 (K): CB 31.709 31.709 32.483 -0.774 RESID 74 (K): H 7.687 7.687 7.957 -0.270 RESID 75 (F): HA 4.440 4.440 4.351 0.089 RESID 75 (F): CA 58.772 58.772 58.961 -0.189 RESID 75 (F): CB 39.379 39.379 39.538 -0.159 RESID 75 (F): H 8.127 8.127 7.870 0.257 RESID 76 (Q): HA 3.957 3.957 3.913 0.044 RESID 76 (Q): CA 56.795 56.795 57.176 -0.381 RESID 76 (Q): CB 26.072 26.072 26.375 -0.303 RESID 76 (Q): H 7.769 7.769 8.384 -0.615 RESID 77 (K): HA 4.574 4.574 4.626 -0.052 RESID 77 (K): CA 54.931 54.931 54.325 0.606 RESID 77 (K): CB 37.867 37.867 34.693 3.175 RESID 77 (K): H 7.503 7.503 7.537 -0.034 RESID 78 (R): HA 4.524 4.524 4.473 0.051 RESID 78 (R): CA 54.593 54.593 55.591 -0.998 RESID 78 (R): CB 31.957 31.957 30.962 0.995 RESID 78 (R): H 8.090 8.090 8.601 -0.511 RESID 79 (V): HA 4.552 4.552 4.142 0.410 RESID 79 (V): CA 62.491 62.491 62.632 -0.141 RESID 79 (V): CB 31.697 31.697 30.834 0.863 RESID 79 (V): H 10.154 10.154 8.471 1.683 RESID 80 (T): HA 4.604 4.604 4.571 0.033 RESID 80 (T): CA 62.781 62.781 61.096 1.685 RESID 80 (T): CB 69.455 69.455 70.447 -0.992 RESID 80 (T): H 9.008 9.008 8.253 0.755 RESID 81 (D): HA 5.777 5.777 5.342 0.435 RESID 81 (D): CA 53.369 53.369 53.772 -0.403 RESID 81 (D): CB 47.963 47.963 45.597 2.365 RESID 81 (D): H 7.196 7.196 7.482 -0.286 RESID 82 (V): HA 5.518 5.518 4.322 1.196 RESID 82 (V): CA 59.651 59.651 61.236 -1.585 RESID 82 (V): CB 36.546 36.546 36.478 0.068 RESID 82 (V): H 9.421 9.421 9.075 0.346 RESID 83 (I): HA 4.460 4.460 4.606 -0.146 RESID 83 (I): CA 61.120 61.120 61.034 0.086 RESID 83 (I): CB 40.865 40.865 39.307 1.558 RESID 83 (I): H 8.866 8.866 7.986 0.880 RESID 84 (I): HA 5.032 5.032 4.376 0.656 RESID 84 (I): CA 58.584 58.584 58.974 -0.390 RESID 84 (I): CB 37.842 37.842 37.942 -0.100 RESID 84 (I): H 8.715 8.715 8.683 0.032 RESID 85 (T): HA 4.403 4.403 4.348 0.055 RESID 85 (T): CA 64.356 64.356 61.978 2.377 RESID 85 (T): CB 69.979 69.979 70.315 -0.336 RESID 85 (T): H 11.063 11.063 8.466 2.597 RESID 86 (H): HA 4.702 4.702 5.146 -0.444 RESID 86 (H): CB 28.009 28.009 31.529 -3.520 RESID 87 (A): HA 4.349 4.349 4.446 -0.097 RESID 87 (A): CA 51.960 51.960 51.653 0.307 RESID 87 (A): CB 17.679 17.679 18.456 -0.777 RESID 87 (A): H 8.799 8.799 8.453 0.346 RESID 88 (H): HA 5.411 5.411 4.675 0.736 RESID 88 (H): CA 52.906 52.906 54.904 -1.998 RESID 88 (H): CB 36.401 36.401 34.163 2.239 RESID 88 (H): H 6.125 6.125 7.832 -1.707 RESID 89 (A): HA 3.785 3.785 4.013 -0.228 RESID 89 (A): CA 56.391 56.391 54.846 1.545 RESID 89 (A): CB 20.186 20.186 19.450 0.736 RESID 90 (D): HA 2.755 2.755 3.967 -1.212 RESID 90 (D): CA 56.120 56.120 53.667 2.453 RESID 90 (D): CB 34.965 34.965 39.928 -4.963 RESID 90 (D): H 8.595 8.595 8.300 0.295 RESID 91 (R): HA 3.955 3.955 4.675 -0.720 RESID 91 (R): CA 54.973 54.973 56.399 -1.426 RESID 91 (R): CB 33.670 33.670 32.682 0.988 RESID 91 (R): H 6.699 6.699 7.952 -1.253 RESID 92 (I): HA 3.946 3.946 4.418 -0.472 RESID 92 (I): CA 61.175 61.175 60.931 0.244 RESID 92 (I): CB 42.947 42.947 36.780 6.167 RESID 92 (I): H 7.609 7.609 7.874 -0.265 RESID 93 (G): CA 47.620 47.620 47.419 0.201 RESID 93 (G): H 8.290 8.290 7.668 0.622 RESID 94 (G): CA 44.662 44.662 44.216 0.446 RESID 94 (G): H 7.264 7.264 7.841 -0.577 RESID 95 (I): HA 3.922 3.922 3.722 0.200 RESID 95 (I): CA 64.048 64.048 63.366 0.682 RESID 95 (I): CB 38.544 38.544 38.333 0.211 RESID 95 (I): H 8.144 8.144 7.968 0.176 RESID 96 (K): HA 3.937 3.937 4.074 -0.137 RESID 96 (K): CA 61.586 61.586 58.971 2.615 RESID 96 (K): CB 31.783 31.783 31.779 0.005 RESID 96 (K): H 9.235 9.235 8.507 0.728 RESID 97 (T): HA 3.836 3.836 4.366 -0.530 RESID 97 (T): CA 67.649 67.649 65.111 2.538 RESID 97 (T): CB 68.340 68.340 69.581 -1.241 RESID 97 (T): H 7.922 7.922 7.905 0.017 RESID 98 (L): HA 3.797 3.797 3.816 -0.019 RESID 98 (L): CA 58.337 58.337 58.603 -0.266 RESID 98 (L): CB 39.572 39.572 41.131 -1.559 RESID 98 (L): H 7.707 7.707 7.677 0.030 RESID 99 (K): HA 4.090 4.090 4.226 -0.136 RESID 99 (K): H 8.288 8.288 8.057 0.231 RESID 100 (E): HA 4.091 4.091 4.237 -0.146 RESID 100 (E): CA 59.684 59.684 58.104 1.580 RESID 100 (E): CB 29.818 29.818 30.561 -0.743 RESID 100 (E): H 8.482 8.482 7.799 0.683 RESID 101 (R): HA 4.413 4.413 4.326 0.087 RESID 101 (R): CA 55.872 55.872 57.350 -1.478 RESID 101 (R): CB 31.812 31.812 31.428 0.384 RESID 101 (R): H 7.492 7.492 8.243 -0.751 RESID 102 (G): CA 46.580 46.580 44.736 1.844 RESID 102 (G): H 7.870 7.870 7.706 0.164 RESID 103 (I): HA 3.591 3.591 4.139 -0.548 RESID 103 (I): CA 61.687 61.687 60.397 1.290 RESID 103 (I): CB 38.605 38.605 38.518 0.087 RESID 103 (I): H 8.077 8.077 8.422 -0.345 RESID 104 (K): HA 3.982 3.982 4.168 -0.186 RESID 104 (K): CA 57.339 57.339 55.662 1.677 RESID 104 (K): CB 33.325 33.325 33.212 0.114 RESID 104 (K): H 7.430 7.430 8.214 -0.784 RESID 105 (A): HA 4.940 4.940 4.913 0.027 RESID 105 (A): CA 49.531 49.531 50.250 -0.719 RESID 105 (A): CB 18.313 18.313 19.225 -0.912 RESID 105 (A): H 8.607 8.607 8.745 -0.138 RESID 106 (H): HA 5.099 5.099 4.347 0.752 RESID 106 (H): CA 56.337 56.337 57.493 -1.156 RESID 106 (H): CB 29.845 29.845 29.154 0.691 RESID 106 (H): H 9.275 9.275 8.347 0.928 RESID 107 (S): HA 4.984 4.984 4.771 0.213 RESID 107 (S): CA 58.758 58.758 56.194 2.564 RESID 107 (S): CB 67.454 67.454 65.131 2.323 RESID 107 (S): H 8.499 8.499 8.069 0.430 RESID 108 (T): HA 4.884 4.884 4.560 0.324 RESID 108 (T): CA 62.078 62.078 60.456 1.622 RESID 108 (T): CB 70.692 70.692 71.197 -0.505 RESID 108 (T): H 10.133 10.133 8.232 1.901 RESID 109 (A): HA 4.142 4.142 4.080 0.062 RESID 109 (A): CA 56.112 56.112 54.930 1.182 RESID 109 (A): CB 18.161 18.161 18.299 -0.138 RESID 109 (A): H 9.023 9.023 8.720 0.303 RESID 110 (L): HA 4.214 4.214 4.419 -0.205 RESID 110 (L): CA 58.030 58.030 57.430 0.600 RESID 110 (L): CB 41.126 41.126 40.810 0.316 RESID 110 (L): H 8.186 8.186 8.078 0.108 RESID 111 (T): HA 4.072 4.072 4.173 -0.101 RESID 111 (T): CA 66.640 66.640 65.554 1.086 RESID 111 (T): CB 67.838 67.838 68.309 -0.471 RESID 111 (T): H 8.100 8.100 8.177 -0.077 RESID 112 (A): HA 3.830 3.830 4.512 -0.682 RESID 112 (A): CA 56.145 56.145 52.243 3.902 RESID 112 (A): CB 17.510 17.510 18.811 -1.301 RESID 112 (A): H 7.431 7.431 7.500 -0.069 RESID 113 (E): HA 4.080 4.080 4.407 -0.327 RESID 113 (E): CA 59.571 59.571 57.141 2.430 RESID 113 (E): CB 29.823 29.823 31.322 -1.499 RESID 113 (E): H 7.959 7.959 8.339 -0.380 RESID 114 (L): HA 4.059 4.059 4.651 -0.592 RESID 114 (L): CA 58.025 58.025 55.580 2.445 RESID 114 (L): CB 41.384 41.384 40.679 0.705 RESID 114 (L): H 8.502 8.502 7.655 0.847 RESID 115 (A): HA 4.081 4.081 4.190 -0.109 RESID 115 (A): CA 56.410 56.410 55.154 1.256 RESID 115 (A): CB 18.856 18.856 18.427 0.429 RESID 115 (A): H 8.825 8.825 7.832 0.993 RESID 116 (K): HA 4.341 4.341 4.416 -0.075 RESID 116 (K): CA 59.528 59.528 58.543 0.985 RESID 116 (K): CB 32.562 32.562 31.928 0.634 RESID 116 (K): H 7.623 7.623 8.366 -0.743 RESID 117 (K): HA 4.093 4.093 4.116 -0.023 RESID 117 (K): CA 59.476 59.476 58.581 0.895 RESID 117 (K): CB 32.736 32.736 31.860 0.876 RESID 117 (K): H 8.064 8.064 8.087 -0.023 RESID 118 (N): HA 4.885 4.885 4.756 0.129 RESID 118 (N): CA 53.574 53.574 53.337 0.237 RESID 118 (N): CB 39.801 39.801 39.600 0.201 RESID 118 (N): H 7.952 7.952 7.785 0.167 RESID 119 (G): CA 46.203 46.203 44.905 1.298 RESID 119 (G): H 7.761 7.761 7.462 0.299 RESID 120 (Y): HA 4.813 4.813 4.779 0.034 RESID 120 (Y): CA 57.818 57.818 56.946 0.872 RESID 120 (Y): CB 40.701 40.701 39.632 1.069 RESID 120 (Y): H 8.246 8.246 7.975 0.271 RESID 121 (E): HA 4.141 4.141 4.202 -0.061 RESID 121 (E): CA 57.223 57.223 56.253 0.970 RESID 121 (E): CB 30.552 30.552 30.376 0.176 RESID 121 (E): H 7.984 7.984 8.936 -0.952 RESID 122 (E): HA 4.383 4.383 4.649 -0.266 RESID 122 (E): CA 55.488 55.488 53.689 1.799 RESID 122 (E): CB 31.831 31.831 29.671 2.160 RESID 122 (E): H 8.252 8.252 8.566 -0.314 RESID 123 (P): HA 4.736 4.736 4.380 0.356 RESID 123 (P): CB 31.276 31.276 33.045 -1.769 RESID 124 (L): HA 3.992 3.992 4.008 -0.016 RESID 124 (L): CA 58.045 58.045 56.042 2.003 RESID 124 (L): CB 44.224 44.224 42.256 1.968 RESID 124 (L): H 8.782 8.782 8.293 0.489 RESID 125 (G): CA 47.343 47.343 46.142 1.201 RESID 125 (G): H 7.380 7.380 8.255 -0.875 RESID 126 (D): HA 4.453 4.453 4.833 -0.380 RESID 126 (D): CA 54.623 54.623 53.705 0.918 RESID 126 (D): CB 40.482 40.482 40.632 -0.150 RESID 126 (D): H 9.730 9.730 8.071 1.659 RESID 127 (L): HA 4.394 4.394 4.777 -0.383 RESID 127 (L): CA 54.980 54.980 53.358 1.622 RESID 127 (L): CB 41.331 41.331 44.800 -3.469 RESID 127 (L): H 8.495 8.495 7.268 1.227 RESID 128 (Q): HA 4.523 4.523 4.489 0.034 RESID 128 (Q): CA 54.631 54.631 55.419 -0.787 RESID 128 (Q): CB 29.933 29.933 29.976 -0.043 RESID 128 (Q): H 7.918 7.918 8.451 -0.533 RESID 129 (T): HA 4.411 4.411 4.077 0.334 RESID 129 (T): CA 68.993 68.993 66.315 2.678 RESID 129 (T): CB 67.810 67.810 68.940 -1.130 RESID 129 (T): H 8.406 8.406 8.059 0.347 RESID 130 (V): HA 5.127 5.127 4.480 0.647 RESID 130 (V): CA 62.323 62.323 60.873 1.450 RESID 130 (V): CB 34.776 34.776 32.686 2.090 RESID 130 (V): H 7.544 7.544 7.861 -0.317 RESID 131 (T): HA 4.699 4.699 4.655 0.044 RESID 131 (T): CB 71.610 71.610 70.875 0.735 RESID 131 (T): H 8.658 8.658 8.391 0.267 RESID 132 (N): HA 5.386 5.386 4.996 0.390 RESID 132 (N): CA 53.824 53.824 52.499 1.325 RESID 132 (N): CB 41.101 41.101 41.110 -0.009 RESID 132 (N): H 8.973 8.973 8.467 0.506 RESID 133 (L): HA 4.505 4.505 4.554 -0.049 RESID 133 (L): CA 53.926 53.926 53.341 0.585 RESID 133 (L): CB 45.807 45.807 44.483 1.324 RESID 133 (L): H 9.203 9.203 8.703 0.500 RESID 134 (K): HA 4.791 4.791 4.474 0.317 RESID 134 (K): CA 55.768 55.768 55.049 0.719 RESID 134 (K): CB 35.159 35.159 34.495 0.664 RESID 134 (K): H 8.014 8.014 7.973 0.041 RESID 135 (F): HA 4.815 4.815 4.803 0.012 RESID 135 (F): CA 55.734 55.734 56.241 -0.507 RESID 135 (F): CB 41.083 41.083 39.509 1.574 RESID 135 (F): H 8.700 8.700 8.176 0.524 RESID 136 (G): CA 47.889 47.889 44.940 2.949 RESID 136 (G): H 8.844 8.844 8.131 0.713 RESID 137 (N): HA 4.710 4.710 4.397 0.313 RESID 137 (N): CB 38.567 38.567 38.429 0.138 RESID 138 (M): HA 5.112 5.112 4.671 0.441 RESID 138 (M): CA 55.276 55.276 54.131 1.145 RESID 138 (M): CB 34.375 34.375 33.660 0.715 RESID 138 (M): H 8.281 8.281 7.820 0.461 RESID 139 (K): HA 4.757 4.757 4.701 0.056 RESID 139 (K): CB 35.153 35.153 33.197 1.956 RESID 139 (K): H 7.912 7.912 8.501 -0.589 RESID 140 (V): HA 4.673 4.673 4.544 0.129 RESID 140 (V): CB 36.675 36.675 34.219 2.456 RESID 140 (V): H 8.641 8.641 8.246 0.395 RESID 141 (E): HA 5.797 5.797 5.124 0.673 RESID 141 (E): CA 54.443 54.443 54.377 0.066 RESID 141 (E): CB 34.480 34.480 33.504 0.976 RESID 141 (E): H 9.505 9.505 8.979 0.526 RESID 142 (T): HA 5.456 5.456 4.764 0.692 RESID 142 (T): CA 60.767 60.767 60.599 0.168 RESID 142 (T): CB 69.189 69.189 70.462 -1.273 RESID 142 (T): H 9.574 9.574 8.071 1.503 RESID 143 (F): HA 6.015 6.015 4.858 1.157 RESID 143 (F): CA 54.928 54.928 58.119 -3.191 RESID 143 (F): CB 43.210 43.210 41.718 1.492 RESID 143 (F): H 8.716 8.716 8.462 0.254 RESID 144 (Y): HA 5.259 5.259 4.678 0.581 RESID 144 (Y): CA 53.578 53.578 53.398 0.180 RESID 144 (Y): CB 38.782 38.782 39.127 -0.345 RESID 144 (Y): H 8.822 8.822 8.061 0.761 RESID 145 (P): HA 3.721 3.721 3.841 -0.120 RESID 145 (P): CA 62.689 62.689 62.693 -0.004 RESID 145 (P): CB 32.733 32.733 32.063 0.670 RESID 146 (G): CA 43.650 43.650 43.853 -0.203 RESID 147 (K): HA 4.046 4.046 4.447 -0.401 RESID 147 (K): CA 56.338 56.338 55.657 0.681 RESID 147 (K): CB 34.464 34.464 33.593 0.871 RESID 147 (K): H 7.888 7.888 8.094 -0.206 RESID 148 (G): CA 47.784 47.784 46.411 1.373 RESID 148 (G): H 7.902 7.902 8.133 -0.231 RESID 149 (H): HA 3.054 3.054 3.485 -0.431 RESID 149 (H): CA 59.464 59.464 58.067 1.397 RESID 149 (H): CB 27.613 27.613 29.883 -2.270 RESID 149 (H): H 6.713 6.713 7.730 -1.017 RESID 150 (T): HA 4.663 4.663 4.547 0.116 RESID 150 (T): CB 73.401 73.401 71.724 1.677 RESID 150 (T): H 7.394 7.394 7.071 0.323 RESID 151 (E): HA 3.529 3.529 4.349 -0.820 RESID 151 (E): CA 58.556 58.556 57.251 1.305 RESID 151 (E): CB 30.848 30.848 29.952 0.896 RESID 151 (E): H 9.758 9.758 8.969 0.789 RESID 152 (D): HA 4.467 4.467 4.703 -0.236 RESID 152 (D): CA 53.927 53.927 53.247 0.680 RESID 152 (D): CB 42.095 42.095 40.865 1.230 RESID 152 (D): H 9.582 9.582 7.681 1.901 RESID 153 (N): HA 4.685 4.685 4.828 -0.143 RESID 153 (N): CB 39.479 39.479 39.149 0.330 RESID 153 (N): H 6.489 6.489 7.493 -1.004 RESID 154 (I): HA 5.409 5.409 4.667 0.742 RESID 154 (I): CA 60.070 60.070 59.376 0.695 RESID 154 (I): CB 42.288 42.288 42.405 -0.117 RESID 154 (I): H 8.274 8.274 7.734 0.540 RESID 155 (V): HA 5.109 5.109 4.630 0.479 RESID 155 (V): CA 59.161 59.161 60.683 -1.522 RESID 155 (V): CB 33.993 33.993 34.361 -0.368 RESID 155 (V): H 9.170 9.170 8.597 0.573 RESID 156 (V): HA 5.128 5.128 4.269 0.859 RESID 156 (V): CA 61.281 61.281 63.228 -1.947 RESID 156 (V): CB 35.034 35.034 33.026 2.008 RESID 156 (V): H 7.945 7.945 8.041 -0.096 RESID 157 (W): HA 5.538 5.538 5.380 0.158 RESID 157 (W): CA 54.631 54.631 55.431 -0.800 RESID 157 (W): CB 34.499 34.499 33.811 0.688 RESID 157 (W): H 10.210 10.210 9.287 0.923 RESID 158 (L): HA 5.175 5.175 4.697 0.478 RESID 158 (L): CA 50.707 50.707 51.238 -0.531 RESID 158 (L): CB 41.517 41.517 43.618 -2.101 RESID 158 (L): H 7.972 7.972 8.549 -0.577 RESID 159 (P): HA 3.677 3.677 4.116 -0.439 RESID 159 (P): CA 64.344 64.344 63.688 0.657 RESID 159 (P): CB 32.898 32.898 31.847 1.051 RESID 160 (Q): HA 3.935 3.935 3.895 0.040 RESID 160 (Q): CA 57.495 57.495 57.063 0.432 RESID 160 (Q): CB 28.617 28.617 28.858 -0.241 RESID 160 (Q): H 8.800 8.800 8.137 0.663 RESID 161 (Y): HA 4.698 4.698 4.554 0.144 RESID 161 (Y): CB 42.442 42.442 38.998 3.444 RESID 161 (Y): H 6.788 6.788 7.298 -0.510 RESID 162 (N): HA 3.369 3.369 3.685 -0.316 RESID 162 (N): CA 55.070 55.070 54.405 0.665 RESID 162 (N): CB 36.210 36.210 37.161 -0.951 RESID 162 (N): H 7.515 7.515 8.022 -0.507 RESID 163 (I): HA 4.525 4.525 4.427 0.098 RESID 163 (I): CA 60.702 60.702 61.337 -0.635 RESID 163 (I): CB 41.734 41.734 39.470 2.264 RESID 163 (I): H 6.222 6.222 7.251 -1.029 RESID 164 (L): HA 5.318 5.318 5.460 -0.142 RESID 164 (L): CA 52.946 52.946 53.243 -0.297 RESID 164 (L): CB 46.438 46.438 46.728 -0.290 RESID 164 (L): H 8.891 8.891 9.181 -0.290 RESID 165 (V): HA 4.307 4.307 4.611 -0.304 RESID 165 (V): CA 62.304 62.304 61.408 0.896 RESID 165 (V): CB 30.070 30.070 30.720 -0.649 RESID 165 (V): H 10.410 10.410 8.911 1.499 RESID 166 (G): CA 46.043 46.043 46.140 -0.097 RESID 166 (G): H 8.498 8.498 8.710 -0.212 RESID 167 (G): CA 45.572 45.572 44.488 1.084 RESID 167 (G): H 7.850 7.850 7.939 -0.089 RESID 168 (C): HA 4.390 4.390 4.125 0.265 RESID 168 (C): CA 62.028 62.028 61.221 0.807 RESID 168 (C): CB 27.570 27.570 25.641 1.929 RESID 168 (C): H 8.294 8.294 8.645 -0.351 RESID 169 (L): HA 3.938 3.938 4.311 -0.373 RESID 169 (L): CA 56.617 56.617 57.218 -0.601 RESID 169 (L): CB 44.233 44.233 42.467 1.766 RESID 169 (L): H 6.691 6.691 7.851 -1.160 RESID 170 (V): HA 4.458 4.458 4.244 0.214 RESID 170 (V): CA 60.979 60.979 60.813 0.166 RESID 170 (V): CB 34.100 34.100 30.740 3.360 RESID 170 (V): H 7.590 7.590 7.646 -0.056 RESID 171 (K): H 8.497 8.497 8.401 0.096 RESID 172 (S): HA 4.545 4.545 4.676 -0.131 RESID 172 (S): CA 58.000 58.000 57.167 0.833 RESID 172 (S): CB 64.511 64.511 65.106 -0.595 RESID 172 (S): H 8.291 8.291 8.326 -0.035 RESID 173 (T): HA 3.161 3.161 4.237 -1.076 RESID 173 (T): CA 65.228 65.228 65.028 0.200 RESID 173 (T): CB 68.382 68.382 68.850 -0.468 RESID 173 (T): H 8.340 8.340 8.742 -0.402 RESID 174 (S): HA 4.307 4.307 4.647 -0.340 RESID 174 (S): CA 59.126 59.126 57.305 1.821 RESID 174 (S): CB 63.675 63.675 62.727 0.948 RESID 174 (S): H 7.940 7.940 8.207 -0.267 RESID 175 (A): HA 4.521 4.521 4.619 -0.098 RESID 175 (A): CA 52.975 52.975 51.499 1.476 RESID 175 (A): CB 19.955 19.955 21.490 -1.535 RESID 175 (A): H 7.733 7.733 7.566 0.167 RESID 176 (K): HA 4.581 4.581 4.380 0.201 RESID 176 (K): CA 55.233 55.233 56.099 -0.865 RESID 176 (K): CB 33.382 33.382 33.135 0.247 RESID 176 (K): H 8.903 8.903 8.591 0.312 RESID 177 (D): HA 4.684 4.684 4.593 0.091 RESID 177 (D): CB 43.202 43.202 42.088 1.114 RESID 177 (D): H 7.858 7.858 7.340 0.518 RESID 178 (L): HA 3.985 3.985 4.083 -0.098 RESID 178 (L): CA 56.328 56.328 56.245 0.083 RESID 178 (L): CB 42.563 42.563 41.959 0.604 RESID 178 (L): H 8.430 8.430 8.680 -0.250 RESID 179 (G): CA 45.711 45.711 44.621 1.090 RESID 179 (G): H 8.880 8.880 7.759 1.121 RESID 180 (N): HA 4.772 4.772 4.627 0.145 RESID 180 (N): CA 54.360 54.360 53.839 0.521 RESID 180 (N): CB 38.302 38.302 38.164 0.138 RESID 181 (V): HA 4.706 4.706 4.568 0.138 RESID 181 (V): CB 31.764 31.764 31.878 -0.114 RESID 181 (V): H 8.776 8.776 8.233 0.543 RESID 182 (A): HA 4.138 4.138 4.079 0.059 RESID 182 (A): CA 56.081 56.081 54.438 1.643 RESID 182 (A): CB 18.661 18.661 18.533 0.128 RESID 182 (A): H 8.170 8.170 8.098 0.072 RESID 183 (D): HA 4.941 4.941 4.654 0.287 RESID 183 (D): CA 53.039 53.039 53.626 -0.587 RESID 183 (D): CB 42.226 42.226 41.066 1.160 RESID 183 (D): H 7.837 7.837 8.530 -0.693 RESID 184 (A): HA 4.356 4.356 4.247 0.109 RESID 184 (A): CA 51.689 51.689 51.066 0.623 RESID 184 (A): CB 22.565 22.565 21.966 0.599 RESID 184 (A): H 6.954 6.954 7.162 -0.208 RESID 185 (Y): HA 4.599 4.599 4.763 -0.164 RESID 185 (Y): CA 57.120 57.120 57.286 -0.166 RESID 185 (Y): CB 38.673 38.673 37.224 1.449 RESID 185 (Y): H 8.883 8.883 8.760 0.123 RESID 186 (V): HA 4.099 4.099 3.925 0.174 RESID 186 (V): CA 67.481 67.481 66.071 1.410 RESID 186 (V): CB 31.929 31.929 31.746 0.183 RESID 186 (V): H 8.659 8.659 8.257 0.402 RESID 187 (N): HA 4.780 4.780 4.612 0.168 RESID 187 (N): CA 55.924 55.924 55.400 0.524 RESID 187 (N): CB 38.271 38.271 38.501 -0.230 RESID 187 (N): H 8.861 8.861 8.566 0.295 RESID 188 (E): HA 4.504 4.504 4.577 -0.073 RESID 188 (E): CA 58.248 58.248 56.505 1.742 RESID 188 (E): CB 31.277 31.277 30.386 0.891 RESID 188 (E): H 7.894 7.894 8.091 -0.197 RESID 189 (W): HA 4.717 4.717 4.518 0.199 RESID 189 (W): CB 31.079 31.079 29.296 1.783 RESID 189 (W): H 7.922 7.922 8.615 -0.693 RESID 190 (S): HA 4.002 4.002 4.139 -0.137 RESID 190 (S): CA 62.411 62.411 61.258 1.153 RESID 190 (S): CB 62.212 62.212 62.773 -0.561 RESID 190 (S): H 8.582 8.582 8.113 0.469 RESID 191 (T): HA 4.016 4.016 4.210 -0.194 RESID 191 (T): CA 66.619 66.619 65.771 0.848 RESID 191 (T): CB 68.763 68.763 68.828 -0.065 RESID 191 (T): H 7.603 7.603 8.049 -0.446 RESID 192 (S): HA 4.230 4.230 4.356 -0.126 RESID 192 (S): CA 62.522 62.522 60.915 1.607 RESID 192 (S): CB 62.300 62.300 63.260 -0.960 RESID 192 (S): H 8.461 8.461 8.079 0.382 RESID 193 (I): HA 3.731 3.731 3.881 -0.150 RESID 193 (I): CA 64.669 64.669 63.779 0.890 RESID 193 (I): CB 36.122 36.122 36.742 -0.620 RESID 193 (I): H 8.164 8.164 8.428 -0.264 RESID 194 (E): HA 4.049 4.049 4.027 0.022 RESID 194 (E): CA 60.830 60.830 59.621 1.209 RESID 194 (E): CB 29.302 29.302 28.965 0.338 RESID 194 (E): H 8.631 8.631 7.908 0.723 RESID 195 (N): HA 4.542 4.542 4.672 -0.130 RESID 195 (N): CA 55.906 55.906 55.354 0.552 RESID 195 (N): CB 37.672 37.672 38.312 -0.640 RESID 195 (N): H 8.655 8.655 7.643 1.012 RESID 196 (V): HA 3.591 3.591 4.073 -0.482 RESID 196 (V): CA 67.745 67.745 64.763 2.982 RESID 196 (V): CB 31.762 31.762 31.915 -0.153 RESID 196 (V): H 7.733 7.733 7.996 -0.263 RESID 197 (L): HA 4.000 4.000 4.765 -0.765 RESID 197 (L): CA 57.727 57.727 56.383 1.344 RESID 197 (L): CB 42.667 42.667 41.969 0.698 RESID 197 (L): H 8.166 8.166 7.376 0.790 RESID 198 (K): HA 3.946 3.946 4.339 -0.393 RESID 198 (K): CA 58.239 58.239 57.432 0.807 RESID 198 (K): CB 33.405 33.405 33.449 -0.044 RESID 198 (K): H 8.015 8.015 7.732 0.283 RESID 199 (R): HA 3.613 3.613 4.323 -0.710 RESID 199 (R): CA 58.809 58.809 58.066 0.743 RESID 199 (R): CB 30.691 30.691 31.964 -1.273 RESID 199 (R): H 7.088 7.088 7.585 -0.497 RESID 200 (Y): HA 4.414 4.414 4.247 0.167 RESID 200 (Y): CA 55.158 55.158 56.199 -1.041 RESID 200 (Y): CB 36.936 36.936 37.574 -0.638 RESID 200 (Y): H 7.236 7.236 7.665 -0.429 RESID 201 (R): HA 4.256 4.256 4.044 0.212 RESID 201 (R): CA 57.356 57.356 57.729 -0.373 RESID 201 (R): CB 30.966 30.966 29.684 1.282 RESID 201 (R): H 7.847 7.847 7.976 -0.129 RESID 202 (N): HA 4.965 4.965 4.566 0.399 RESID 202 (N): CA 52.781 52.781 54.200 -1.419 RESID 202 (N): CB 38.880 38.880 37.832 1.048 RESID 202 (N): H 8.518 8.518 8.260 0.258 RESID 203 (I): HA 4.075 4.075 4.650 -0.575 RESID 203 (I): CA 63.082 63.082 60.831 2.251 RESID 203 (I): CB 41.373 41.373 41.254 0.119 RESID 203 (I): H 8.216 8.216 7.931 0.285 RESID 204 (N): HA 5.117 5.117 4.667 0.450 RESID 204 (N): CA 54.624 54.624 54.657 -0.033 RESID 204 (N): CB 40.022 40.022 40.295 -0.273 RESID 204 (N): H 9.379 9.379 9.013 0.366 RESID 205 (A): HA 4.989 4.989 4.569 0.420 RESID 205 (A): CA 51.751 51.751 51.840 -0.089 RESID 205 (A): CB 22.065 22.065 21.852 0.213 RESID 205 (A): H 7.410 7.410 7.560 -0.150 RESID 206 (V): HA 5.295 5.295 5.033 0.262 RESID 206 (V): CA 60.433 60.433 60.769 -0.336 RESID 206 (V): CB 34.781 34.781 35.344 -0.563 RESID 206 (V): H 8.749 8.749 8.494 0.255 RESID 207 (V): HA 4.614 4.614 4.569 0.045 RESID 207 (V): CB 34.005 34.005 32.498 1.507 RESID 207 (V): H 8.957 8.957 8.951 0.006 RESID 208 (P): HA 4.833 4.833 4.684 0.149 RESID 208 (P): CA 62.246 62.246 62.649 -0.403 RESID 208 (P): CB 32.790 32.790 32.632 0.158 RESID 209 (G): CA 47.562 47.562 45.577 1.985 RESID 209 (G): H 7.194 7.194 8.227 -1.033 RESID 210 (H): HA 4.567 4.567 4.828 -0.261 RESID 210 (H): CA 55.305 55.305 55.312 -0.007 RESID 210 (H): CB 31.061 31.061 32.334 -1.274 RESID 210 (H): H 7.725 7.725 7.376 0.349 RESID 211 (G): CA 44.100 44.100 45.112 -1.012 RESID 211 (G): H 9.240 9.240 8.483 0.757 RESID 212 (E): HA 4.255 4.255 4.463 -0.208 RESID 212 (E): CA 57.416 57.416 54.872 2.544 RESID 212 (E): CB 30.621 30.621 31.893 -1.272 RESID 212 (E): H 8.272 8.272 8.222 0.050 RESID 213 (V): HA 3.916 3.916 4.473 -0.557 RESID 213 (V): CA 64.124 64.124 62.846 1.278 RESID 213 (V): CB 32.553 32.553 31.746 0.807 RESID 213 (V): H 8.336 8.336 8.578 -0.242 RESID 214 (G): CA 46.137 46.137 45.664 0.473 RESID 214 (G): H 8.127 8.127 9.057 -0.930 RESID 215 (D): HA 4.916 4.916 4.816 0.100 RESID 215 (D): CA 52.956 52.956 53.824 -0.868 RESID 215 (D): CB 41.904 41.904 43.544 -1.640 RESID 215 (D): H 8.396 8.396 7.981 0.415 RESID 216 (K): HA 3.964 3.964 4.232 -0.268 RESID 216 (K): CA 60.209 60.209 58.730 1.479 RESID 216 (K): CB 32.629 32.629 32.155 0.474 RESID 216 (K): H 8.658 8.658 8.791 -0.133 RESID 217 (G): CA 47.400 47.400 46.479 0.921 RESID 217 (G): H 9.270 9.270 8.437 0.833 RESID 218 (L): HA 4.278 4.278 4.189 0.089 RESID 218 (L): CA 59.919 59.919 57.195 2.724 RESID 218 (L): CB 41.844 41.844 42.073 -0.229 RESID 218 (L): H 8.500 8.500 7.663 0.837 RESID 219 (L): HA 4.052 4.052 4.069 -0.017 RESID 219 (L): CA 60.061 60.061 58.408 1.653 RESID 219 (L): CB 40.768 40.768 41.783 -1.016 RESID 219 (L): H 8.055 8.055 7.603 0.452 RESID 220 (L): HA 4.098 4.098 4.047 0.051 RESID 220 (L): CA 58.225 58.225 58.234 -0.009 RESID 220 (L): CB 40.447 40.447 40.752 -0.305 RESID 220 (L): H 6.978 6.978 7.520 -0.542 RESID 221 (H): HA 4.525 4.525 4.386 0.139 RESID 221 (H): CA 58.983 58.983 58.835 0.148 RESID 221 (H): CB 30.038 30.038 29.401 0.637 RESID 221 (H): H 8.833 8.833 7.587 1.246 RESID 222 (T): HA 4.457 4.457 3.735 0.722 RESID 222 (T): CA 68.959 68.959 66.883 2.076 RESID 222 (T): CB 68.872 68.872 68.641 0.231 RESID 222 (T): H 7.693 7.693 7.712 -0.019 RESID 223 (L): HA 3.916 3.916 3.920 -0.004 RESID 223 (L): CA 58.587 58.587 58.380 0.207 RESID 223 (L): CB 41.673 41.673 41.432 0.241 RESID 223 (L): H 7.479 7.479 7.570 -0.091 RESID 224 (D): HA 4.359 4.359 4.543 -0.184 RESID 224 (D): CA 57.672 57.672 56.300 1.372 RESID 224 (D): CB 40.495 40.495 41.129 -0.634 RESID 224 (D): H 7.707 7.707 8.180 -0.473 RESID 225 (L): HA 3.991 3.991 4.386 -0.395 RESID 225 (L): CA 56.484 56.484 54.468 2.016 RESID 225 (L): CB 42.498 42.498 43.085 -0.587 RESID 225 (L): H 7.405 7.405 7.649 -0.244 RESID 226 (L): HA 4.055 4.055 4.538 -0.483 RESID 226 (L): CA 55.487 55.487 54.106 1.381 RESID 226 (L): CB 43.958 43.958 42.002 1.956 RESID 226 (L): H 7.078 7.078 7.831 -0.753 N HA C CA CB H RESID 4 (V): ----- 0.221 ----- -0.611 0.442 -0.301 RESID 5 (E): ----- -0.213 ----- 0.745 -0.611 -0.057 RESID 6 (K): ----- -0.304 ----- 1.201 -0.154 -0.174 RESID 7 (T): ----- -0.137 ----- 1.246 0.706 0.146 RESID 8 (V): ----- 0.841 ----- -2.320 2.690 0.261 RESID 9 (I): ----- 0.171 ----- -0.056 2.438 0.123 RESID 10 (K): ----- 0.583 ----- -0.038 3.508 0.143 RESID 11 (N): ----- 0.259 ----- -1.092 -0.920 0.246 RESID 12 (E): ----- 0.126 ----- 1.480 0.577 0.124 RESID 13 (T): ----- 0.174 ----- -1.228 0.693 -0.386 RESID 14 (G): ----- ----- ----- 0.817 ----- -0.437 RESID 15 (T): ----- -0.136 ----- -1.848 0.652 0.269 RESID 16 (I): ----- 0.345 ----- 1.010 3.767 -0.417 RESID 17 (S): ----- -0.083 ----- 0.536 1.020 0.828 RESID 18 (I): ----- 0.859 ----- -0.702 0.305 0.647 RESID 19 (S): ----- 0.909 ----- 0.152 1.331 1.078 RESID 20 (Q): ----- -0.205 ----- 3.073 1.816 -0.160 RESID 21 (L): ----- 0.579 ----- -0.299 0.760 0.230 RESID 22 (N): ----- -0.156 ----- -0.055 -0.097 0.887 RESID 23 (K): ----- -0.498 ----- 3.896 -2.347 ----- RESID 24 (N): ----- 0.238 ----- 1.491 -0.572 0.397 RESID 25 (V): ----- -0.382 ----- 1.403 -0.773 0.046 RESID 26 (W): ----- -0.115 ----- 0.093 -1.911 0.051 RESID 27 (V): ----- 0.223 ----- 1.257 1.627 1.218 RESID 28 (H): ----- 0.666 ----- -0.886 3.217 -0.077 RESID 29 (T): ----- 1.313 ----- -0.106 3.238 0.308 RESID 30 (E): ----- 1.366 ----- -0.992 3.170 0.702 RESID 31 (L): ----- 0.099 ----- ----- 0.265 0.683 RESID 32 (G): ----- ----- ----- -1.233 ----- -0.059 RESID 33 (S): ----- 0.178 ----- -0.728 -0.382 -0.265 RESID 34 (F): ----- 0.147 ----- ----- 2.439 0.818 RESID 35 (N): ----- -0.082 ----- 0.144 -0.013 ----- RESID 36 (G): ----- ----- ----- 0.626 ----- -0.135 RESID 37 (E): ----- 0.111 ----- -0.757 1.581 -0.076 RESID 38 (A): ----- 0.277 ----- 0.297 -1.445 0.100 RESID 39 (V): ----- 0.483 ----- 0.748 2.811 0.469 RESID 40 (P): ----- 0.788 ----- -0.100 0.970 ----- RESID 41 (S): ----- -0.286 ----- ----- 0.608 0.050 RESID 42 (N): ----- 1.711 ----- -1.258 3.685 0.273 RESID 43 (G): ----- ----- ----- -0.507 ----- 0.705 RESID 44 (L): ----- 0.650 ----- -2.141 3.218 1.044 RESID 45 (V): ----- -0.386 ----- 1.995 2.008 0.983 RESID 46 (L): ----- 0.392 ----- -0.682 -0.125 0.491 RESID 47 (N): ----- -0.205 ----- ----- -0.261 0.376 RESID 48 (T): ----- 0.394 ----- -0.158 -0.027 -0.267 RESID 49 (S): ----- -0.308 ----- 0.213 -0.524 ----- RESID 50 (K): ----- 0.380 ----- ----- 0.390 0.345 RESID 51 (G): ----- ----- ----- 0.185 ----- -0.319 RESID 52 (L): ----- 0.761 ----- -2.066 1.097 0.818 RESID 53 (V): ----- -0.103 ----- -0.782 -0.372 0.851 RESID 54 (L): ----- 0.517 ----- -1.004 -1.125 0.774 RESID 55 (V): ----- 0.473 ----- 0.702 0.225 0.524 RESID 56 (D): ----- 0.466 ----- ----- 0.795 0.627 RESID 57 (S): ----- -0.139 ----- -2.963 1.056 0.257 RESID 58 (S): ----- -0.087 ----- 0.687 -0.513 -0.606 RESID 59 (W): ----- -0.522 ----- -0.776 1.587 -1.113 RESID 60 (D): ----- -0.497 ----- -0.515 -1.796 -0.661 RESID 61 (D): ----- 0.258 ----- 1.609 2.018 -0.144 RESID 62 (K): ----- -0.070 ----- 1.834 0.548 -0.390 RESID 63 (L): ----- -0.045 ----- 0.715 1.874 1.830 RESID 64 (T): ----- 0.317 ----- 1.664 0.036 -0.637 RESID 65 (K): ----- -0.198 ----- 1.328 0.287 0.467 RESID 66 (E): ----- -0.092 ----- ----- 0.275 -0.231 RESID 67 (L): ----- -0.287 ----- 2.092 -1.002 0.955 RESID 68 (I): ----- -0.303 ----- 1.459 -0.270 0.127 RESID 69 (E): ----- -0.141 ----- 1.328 -0.071 -0.124 RESID 70 (M): ----- -0.759 ----- 2.520 -0.983 0.788 RESID 71 (V): ----- -0.239 ----- -0.416 0.198 0.811 RESID 72 (E): ----- 0.093 ----- 1.144 -0.431 1.150 RESID 74 (K): ----- -0.188 ----- 0.226 -0.774 -0.270 RESID 75 (F): ----- 0.089 ----- -0.189 -0.159 0.257 RESID 76 (Q): ----- 0.044 ----- -0.381 -0.303 -0.615 RESID 77 (K): ----- -0.052 ----- 0.606 3.175 -0.034 RESID 78 (R): ----- 0.051 ----- -0.998 0.995 -0.511 RESID 79 (V): ----- 0.410 ----- -0.141 0.863 1.683 RESID 80 (T): ----- 0.033 ----- 1.685 -0.992 0.755 RESID 81 (D): ----- 0.435 ----- -0.403 2.365 -0.286 RESID 82 (V): ----- 1.196 ----- -1.585 0.068 0.346 RESID 83 (I): ----- -0.146 ----- 0.086 1.558 0.880 RESID 84 (I): ----- 0.656 ----- -0.390 -0.100 0.032 RESID 85 (T): ----- 0.055 ----- 2.377 -0.336 2.597 RESID 86 (H): ----- -0.444 ----- ----- -3.520 ----- RESID 87 (A): ----- -0.097 ----- 0.307 -0.777 0.346 RESID 88 (H): ----- 0.736 ----- -1.998 2.239 -1.707 RESID 89 (A): ----- -0.228 ----- 1.545 0.736 ----- RESID 90 (D): ----- -1.212 ----- 2.453 -4.963 0.295 RESID 91 (R): ----- -0.720 ----- -1.426 0.988 -1.253 RESID 92 (I): ----- -0.472 ----- 0.244 6.167 -0.265 RESID 93 (G): ----- ----- ----- 0.201 ----- 0.622 RESID 94 (G): ----- ----- ----- 0.446 ----- -0.577 RESID 95 (I): ----- 0.200 ----- 0.682 0.211 0.176 RESID 96 (K): ----- -0.137 ----- 2.615 0.005 0.728 RESID 97 (T): ----- -0.530 ----- 2.538 -1.241 0.017 RESID 98 (L): ----- -0.019 ----- -0.266 -1.559 0.030 RESID 99 (K): ----- -0.136 ----- ----- ----- 0.231 RESID 100 (E): ----- -0.146 ----- 1.580 -0.743 0.683 RESID 101 (R): ----- 0.087 ----- -1.478 0.384 -0.751 RESID 102 (G): ----- ----- ----- 1.844 ----- 0.164 RESID 103 (I): ----- -0.548 ----- 1.290 0.087 -0.345 RESID 104 (K): ----- -0.186 ----- 1.677 0.114 -0.784 RESID 105 (A): ----- 0.027 ----- -0.719 -0.912 -0.138 RESID 106 (H): ----- 0.752 ----- -1.156 0.691 0.928 RESID 107 (S): ----- 0.213 ----- 2.564 2.323 0.430 RESID 108 (T): ----- 0.324 ----- 1.622 -0.505 1.901 RESID 109 (A): ----- 0.062 ----- 1.182 -0.138 0.303 RESID 110 (L): ----- -0.205 ----- 0.600 0.316 0.108 RESID 111 (T): ----- -0.101 ----- 1.086 -0.471 -0.077 RESID 112 (A): ----- -0.682 ----- 3.902 -1.301 -0.069 RESID 113 (E): ----- -0.327 ----- 2.430 -1.499 -0.380 RESID 114 (L): ----- -0.592 ----- 2.445 0.705 0.847 RESID 115 (A): ----- -0.109 ----- 1.256 0.429 0.993 RESID 116 (K): ----- -0.075 ----- 0.985 0.634 -0.743 RESID 117 (K): ----- -0.023 ----- 0.895 0.876 -0.023 RESID 118 (N): ----- 0.129 ----- 0.237 0.201 0.167 RESID 119 (G): ----- ----- ----- 1.298 ----- 0.299 RESID 120 (Y): ----- 0.034 ----- 0.872 1.069 0.271 RESID 121 (E): ----- -0.061 ----- 0.970 0.176 -0.952 RESID 122 (E): ----- -0.266 ----- 1.799 2.160 -0.314 RESID 123 (P): ----- 0.356 ----- ----- -1.769 ----- RESID 124 (L): ----- -0.016 ----- 2.003 1.968 0.489 RESID 125 (G): ----- ----- ----- 1.201 ----- -0.875 RESID 126 (D): ----- -0.380 ----- 0.918 -0.150 1.659 RESID 127 (L): ----- -0.383 ----- 1.622 -3.469 1.227 RESID 128 (Q): ----- 0.034 ----- -0.787 -0.043 -0.533 RESID 129 (T): ----- 0.334 ----- 2.678 -1.130 0.347 RESID 130 (V): ----- 0.647 ----- 1.450 2.090 -0.317 RESID 131 (T): ----- 0.044 ----- ----- 0.735 0.267 RESID 132 (N): ----- 0.390 ----- 1.325 -0.009 0.506 RESID 133 (L): ----- -0.049 ----- 0.585 1.324 0.500 RESID 134 (K): ----- 0.317 ----- 0.719 0.664 0.041 RESID 135 (F): ----- 0.012 ----- -0.507 1.574 0.524 RESID 136 (G): ----- ----- ----- 2.949 ----- 0.713 RESID 137 (N): ----- 0.313 ----- ----- 0.138 ----- RESID 138 (M): ----- 0.441 ----- 1.145 0.715 0.461 RESID 139 (K): ----- 0.056 ----- ----- 1.956 -0.589 RESID 140 (V): ----- 0.129 ----- ----- 2.456 0.395 RESID 141 (E): ----- 0.673 ----- 0.066 0.976 0.526 RESID 142 (T): ----- 0.692 ----- 0.168 -1.273 1.503 RESID 143 (F): ----- 1.157 ----- -3.191 1.492 0.254 RESID 144 (Y): ----- 0.581 ----- 0.180 -0.345 0.761 RESID 145 (P): ----- -0.120 ----- -0.004 0.670 ----- RESID 146 (G): ----- ----- ----- -0.203 ----- ----- RESID 147 (K): ----- -0.401 ----- 0.681 0.871 -0.206 RESID 148 (G): ----- ----- ----- 1.373 ----- -0.231 RESID 149 (H): ----- -0.431 ----- 1.397 -2.270 -1.017 RESID 150 (T): ----- 0.116 ----- ----- 1.677 0.323 RESID 151 (E): ----- -0.820 ----- 1.305 0.896 0.789 RESID 152 (D): ----- -0.236 ----- 0.680 1.230 1.901 RESID 153 (N): ----- -0.143 ----- ----- 0.330 -1.004 RESID 154 (I): ----- 0.742 ----- 0.695 -0.117 0.540 RESID 155 (V): ----- 0.479 ----- -1.522 -0.368 0.573 RESID 156 (V): ----- 0.859 ----- -1.947 2.008 -0.096 RESID 157 (W): ----- 0.158 ----- -0.800 0.688 0.923 RESID 158 (L): ----- 0.478 ----- -0.531 -2.101 -0.577 RESID 159 (P): ----- -0.439 ----- 0.657 1.051 ----- RESID 160 (Q): ----- 0.040 ----- 0.432 -0.241 0.663 RESID 161 (Y): ----- 0.144 ----- ----- 3.444 -0.510 RESID 162 (N): ----- -0.316 ----- 0.665 -0.951 -0.507 RESID 163 (I): ----- 0.098 ----- -0.635 2.264 -1.029 RESID 164 (L): ----- -0.142 ----- -0.297 -0.290 -0.290 RESID 165 (V): ----- -0.304 ----- 0.896 -0.649 1.499 RESID 166 (G): ----- ----- ----- -0.097 ----- -0.212 RESID 167 (G): ----- ----- ----- 1.084 ----- -0.089 RESID 168 (C): ----- 0.265 ----- 0.807 1.929 -0.351 RESID 169 (L): ----- -0.373 ----- -0.601 1.766 -1.160 RESID 170 (V): ----- 0.214 ----- 0.166 3.360 -0.056 RESID 171 (K): ----- ----- ----- ----- ----- 0.096 RESID 172 (S): ----- -0.131 ----- 0.833 -0.595 -0.035 RESID 173 (T): ----- -1.076 ----- 0.200 -0.468 -0.402 RESID 174 (S): ----- -0.340 ----- 1.821 0.948 -0.267 RESID 175 (A): ----- -0.098 ----- 1.476 -1.535 0.167 RESID 176 (K): ----- 0.201 ----- -0.865 0.247 0.312 RESID 177 (D): ----- 0.091 ----- ----- 1.114 0.518 RESID 178 (L): ----- -0.098 ----- 0.083 0.604 -0.250 RESID 179 (G): ----- ----- ----- 1.090 ----- 1.121 RESID 180 (N): ----- 0.145 ----- 0.521 0.138 ----- RESID 181 (V): ----- 0.138 ----- ----- -0.114 0.543 RESID 182 (A): ----- 0.059 ----- 1.643 0.128 0.072 RESID 183 (D): ----- 0.287 ----- -0.587 1.160 -0.693 RESID 184 (A): ----- 0.109 ----- 0.623 0.599 -0.208 RESID 185 (Y): ----- -0.164 ----- -0.166 1.449 0.123 RESID 186 (V): ----- 0.174 ----- 1.410 0.183 0.402 RESID 187 (N): ----- 0.168 ----- 0.524 -0.230 0.295 RESID 188 (E): ----- -0.073 ----- 1.742 0.891 -0.197 RESID 189 (W): ----- 0.199 ----- ----- 1.783 -0.693 RESID 190 (S): ----- -0.137 ----- 1.153 -0.561 0.469 RESID 191 (T): ----- -0.194 ----- 0.848 -0.065 -0.446 RESID 192 (S): ----- -0.126 ----- 1.607 -0.960 0.382 RESID 193 (I): ----- -0.150 ----- 0.890 -0.620 -0.264 RESID 194 (E): ----- 0.022 ----- 1.209 0.338 0.723 RESID 195 (N): ----- -0.130 ----- 0.552 -0.640 1.012 RESID 196 (V): ----- -0.482 ----- 2.982 -0.153 -0.263 RESID 197 (L): ----- -0.765 ----- 1.344 0.698 0.790 RESID 198 (K): ----- -0.393 ----- 0.807 -0.044 0.283 RESID 199 (R): ----- -0.710 ----- 0.743 -1.273 -0.497 RESID 200 (Y): ----- 0.167 ----- -1.041 -0.638 -0.429 RESID 201 (R): ----- 0.212 ----- -0.373 1.282 -0.129 RESID 202 (N): ----- 0.399 ----- -1.419 1.048 0.258 RESID 203 (I): ----- -0.575 ----- 2.251 0.119 0.285 RESID 204 (N): ----- 0.450 ----- -0.033 -0.273 0.366 RESID 205 (A): ----- 0.420 ----- -0.089 0.213 -0.150 RESID 206 (V): ----- 0.262 ----- -0.336 -0.563 0.255 RESID 207 (V): ----- 0.045 ----- ----- 1.507 0.006 RESID 208 (P): ----- 0.149 ----- -0.403 0.158 ----- RESID 209 (G): ----- ----- ----- 1.985 ----- -1.033 RESID 210 (H): ----- -0.261 ----- -0.007 -1.274 0.349 RESID 211 (G): ----- ----- ----- -1.012 ----- 0.757 RESID 212 (E): ----- -0.208 ----- 2.544 -1.272 0.050 RESID 213 (V): ----- -0.557 ----- 1.278 0.807 -0.242 RESID 214 (G): ----- ----- ----- 0.473 ----- -0.930 RESID 215 (D): ----- 0.100 ----- -0.868 -1.640 0.415 RESID 216 (K): ----- -0.268 ----- 1.479 0.474 -0.133 RESID 217 (G): ----- ----- ----- 0.921 ----- 0.833 RESID 218 (L): ----- 0.089 ----- 2.724 -0.229 0.837 RESID 219 (L): ----- -0.017 ----- 1.653 -1.016 0.452 RESID 220 (L): ----- 0.051 ----- -0.009 -0.305 -0.542 RESID 221 (H): ----- 0.139 ----- 0.148 0.637 1.246 RESID 222 (T): ----- 0.722 ----- 2.076 0.231 -0.019 RESID 223 (L): ----- -0.004 ----- 0.207 0.241 -0.091 RESID 224 (D): ----- -0.184 ----- 1.372 -0.634 -0.473 RESID 225 (L): ----- -0.395 ----- 2.016 -0.587 -0.244 RESID 226 (L): ----- -0.483 ----- 1.381 1.956 -0.753 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 242 Average Difference: -0.058 +/- 0.456 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: 1.343 ppm Count: 201 Average Difference: -0.528 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 201 Average Difference: -0.392 +/- 1.413 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 209 Average Difference: -0.166 +/- 0.642 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.406 -0.028 RESID 3 (K): CA 56.704 56.704 55.576 1.128 RESID 3 (K): CB 33.587 33.587 34.003 -0.416 RESID 4 (V): HA 4.166 4.166 4.080 0.086 RESID 4 (V): CA 62.414 62.414 63.060 -0.646 RESID 4 (V): CB 33.042 33.042 32.056 0.986 RESID 4 (V): H 8.207 8.207 8.260 -0.053 RESID 5 (E): HA 4.383 4.383 4.497 -0.114 RESID 5 (E): CA 56.474 56.474 55.473 1.001 RESID 5 (E): CB 30.900 30.900 31.587 -0.687 RESID 5 (E): H 8.496 8.496 8.320 0.176 RESID 6 (K): HA 4.445 4.445 4.331 0.114 RESID 6 (K): CA 56.320 56.320 56.463 -0.143 RESID 6 (K): CB 33.430 33.430 32.632 0.798 RESID 6 (K): H 8.362 8.362 8.535 -0.173 RESID 7 (T): HA 4.306 4.306 4.284 0.022 RESID 7 (T): CA 63.537 63.537 63.433 0.104 RESID 7 (T): CB 69.805 69.805 68.838 0.967 RESID 7 (T): H 8.335 8.335 8.460 -0.125 RESID 8 (V): HA 5.140 5.140 4.591 0.549 RESID 8 (V): CA 61.566 61.566 61.456 0.111 RESID 8 (V): CB 35.132 35.132 32.934 2.198 RESID 8 (V): H 8.098 8.098 7.477 0.621 RESID 9 (I): HA 4.495 4.495 4.397 0.098 RESID 9 (I): CA 60.651 60.651 60.713 -0.062 RESID 9 (I): CB 40.509 40.509 38.973 1.536 RESID 9 (I): H 9.300 9.300 8.460 0.840 RESID 10 (K): HA 5.588 5.588 5.284 0.304 RESID 10 (K): CA 54.756 54.756 54.842 -0.086 RESID 10 (K): CB 37.276 37.276 33.836 3.440 RESID 10 (K): H 8.561 8.561 8.370 0.191 RESID 11 (N): HA 4.809 4.809 4.555 0.254 RESID 11 (N): CA 51.953 51.953 53.012 -1.059 RESID 11 (N): CB 37.993 37.993 38.886 -0.893 RESID 11 (N): H 8.456 8.456 8.255 0.201 RESID 12 (E): HA 4.081 4.081 3.961 0.120 RESID 12 (E): CA 60.495 60.495 59.000 1.495 RESID 12 (E): CB 29.771 29.771 29.027 0.744 RESID 12 (E): H 8.941 8.941 8.851 0.090 RESID 13 (T): HA 4.334 4.334 4.140 0.194 RESID 13 (T): CA 61.759 61.759 63.275 -1.516 RESID 13 (T): CB 69.748 69.748 68.963 0.785 RESID 13 (T): H 7.430 7.430 7.867 -0.437 RESID 14 (G): CA 46.433 46.433 45.583 0.850 RESID 14 (G): H 7.677 7.677 8.269 -0.592 RESID 15 (T): HA 4.211 4.211 4.332 -0.121 RESID 15 (T): CA 63.409 63.409 65.280 -1.871 RESID 15 (T): CB 70.287 70.287 69.631 0.656 RESID 15 (T): H 8.167 8.167 7.913 0.254 RESID 16 (I): HA 5.053 5.053 4.681 0.372 RESID 16 (I): CA 61.456 61.456 60.467 0.989 RESID 16 (I): CB 41.838 41.838 38.624 3.214 RESID 16 (I): H 7.895 7.895 8.333 -0.438 RESID 17 (S): HA 5.598 5.598 5.505 0.093 RESID 17 (S): CA 56.590 56.590 56.331 0.259 RESID 17 (S): CB 66.972 66.972 65.697 1.275 RESID 17 (S): H 9.156 9.156 8.314 0.842 RESID 18 (I): HA 5.890 5.890 5.023 0.867 RESID 18 (I): CA 59.634 59.634 60.134 -0.500 RESID 18 (I): CB 41.010 41.010 40.064 0.946 RESID 18 (I): H 9.435 9.435 8.550 0.885 RESID 19 (S): HA 5.660 5.660 4.745 0.915 RESID 19 (S): CA 56.536 56.536 56.209 0.327 RESID 19 (S): CB 65.969 65.969 64.450 1.519 RESID 19 (S): H 9.409 9.409 8.271 1.138 RESID 20 (Q): HA 2.935 2.935 3.130 -0.195 RESID 20 (Q): CA 58.551 58.551 55.578 2.973 RESID 20 (Q): CB 29.128 29.128 27.244 1.884 RESID 20 (Q): H 8.327 8.327 8.433 -0.106 RESID 21 (L): HA 4.499 4.499 3.920 0.579 RESID 21 (L): CA 56.534 56.534 56.768 -0.234 RESID 21 (L): CB 42.997 42.997 42.217 0.780 RESID 21 (L): H 8.612 8.612 8.396 0.216 RESID 22 (N): HA 4.477 4.477 4.601 -0.124 RESID 22 (N): CA 52.628 52.628 52.845 -0.217 RESID 22 (N): CB 39.604 39.604 39.494 0.110 RESID 22 (N): H 8.268 8.268 7.396 0.872 RESID 23 (K): HA 3.970 3.970 4.539 -0.569 RESID 23 (K): CA 60.344 60.344 56.655 3.689 RESID 23 (K): CB 32.608 32.608 33.436 -0.828 RESID 24 (N): HA 5.211 5.211 4.947 0.264 RESID 24 (N): CA 54.380 54.380 53.096 1.284 RESID 24 (N): CB 40.912 40.912 41.605 -0.693 RESID 24 (N): H 8.328 8.328 7.873 0.455 RESID 25 (V): HA 4.871 4.871 5.287 -0.416 RESID 25 (V): CA 62.870 62.870 61.453 1.417 RESID 25 (V): CB 34.073 34.073 34.607 -0.534 RESID 25 (V): H 7.644 7.644 7.630 0.014 RESID 26 (W): HA 5.368 5.368 5.456 -0.088 RESID 26 (W): CA 55.723 55.723 55.317 0.406 RESID 26 (W): CB 31.218 31.218 33.063 -1.845 RESID 26 (W): H 9.500 9.500 9.347 0.153 RESID 27 (V): HA 4.840 4.840 4.649 0.191 RESID 27 (V): CA 61.989 61.989 61.859 0.130 RESID 27 (V): CB 34.414 34.414 32.901 1.513 RESID 27 (V): H 9.973 9.973 8.622 1.351 RESID 28 (H): HA 5.788 5.788 5.102 0.686 RESID 28 (H): CA 53.915 53.915 54.491 -0.576 RESID 28 (H): CB 33.116 33.116 29.941 3.175 RESID 28 (H): H 8.488 8.488 8.712 -0.224 RESID 29 (T): HA 6.038 6.038 4.794 1.244 RESID 29 (T): CA 61.685 61.685 62.055 -0.370 RESID 29 (T): CB 73.018 73.018 69.477 3.541 RESID 29 (T): H 9.423 9.423 8.837 0.586 RESID 30 (E): HA 6.036 6.036 4.611 1.425 RESID 30 (E): CA 54.886 54.886 55.833 -0.947 RESID 30 (E): CB 34.190 34.190 30.714 3.476 RESID 30 (E): H 9.119 9.119 8.431 0.688 RESID 31 (L): HA 4.692 4.692 4.550 0.142 RESID 31 (L): CB 43.142 43.142 42.385 0.757 RESID 31 (L): H 8.889 8.889 8.110 0.779 RESID 32 (G): CA 43.240 43.240 44.285 -1.045 RESID 32 (G): H 8.195 8.195 8.201 -0.006 RESID 33 (S): HA 4.806 4.806 4.623 0.183 RESID 33 (S): CA 57.066 57.066 57.446 -0.380 RESID 33 (S): CB 64.237 64.237 65.225 -0.988 RESID 33 (S): H 7.508 7.508 7.584 -0.076 RESID 34 (F): HA 4.717 4.717 4.589 0.128 RESID 34 (F): CB 41.266 41.266 38.758 2.508 RESID 34 (F): H 8.610 8.610 8.638 -0.028 RESID 35 (N): HA 4.315 4.315 4.397 -0.082 RESID 35 (N): CA 54.093 54.093 53.939 0.154 RESID 35 (N): CB 37.913 37.913 37.942 -0.029 RESID 36 (G): CA 45.698 45.698 45.114 0.584 RESID 36 (G): H 8.419 8.419 8.412 0.007 RESID 37 (E): HA 4.569 4.569 4.495 0.074 RESID 37 (E): CA 54.899 54.899 55.703 -0.804 RESID 37 (E): CB 32.441 32.441 30.916 1.525 RESID 37 (E): H 7.712 7.712 7.841 -0.129 RESID 38 (A): HA 4.840 4.840 4.498 0.342 RESID 38 (A): CA 51.615 51.615 51.372 0.243 RESID 38 (A): CB 19.302 19.302 20.808 -1.506 RESID 38 (A): H 8.450 8.450 8.306 0.144 RESID 39 (V): HA 4.773 4.773 4.264 0.509 RESID 39 (V): CA 59.242 59.242 58.446 0.796 RESID 39 (V): CB 35.111 35.111 32.583 2.529 RESID 39 (V): H 8.557 8.557 7.935 0.622 RESID 40 (P): HA 5.589 5.589 4.858 0.731 RESID 40 (P): CA 62.680 62.680 62.496 0.184 RESID 40 (P): CB 32.615 32.615 31.544 1.071 RESID 41 (S): HA 4.712 4.712 5.004 -0.292 RESID 41 (S): CB 64.367 64.367 64.230 0.137 RESID 41 (S): H 8.732 8.732 8.711 0.021 RESID 42 (N): HA 6.349 6.349 4.486 1.863 RESID 42 (N): CA 51.326 51.326 53.789 -2.463 RESID 42 (N): CB 42.706 42.706 38.970 3.736 RESID 42 (N): H 8.725 8.725 8.680 0.045 RESID 43 (G): CA 44.288 44.288 44.672 -0.384 RESID 43 (G): H 8.642 8.642 8.089 0.553 RESID 44 (L): HA 5.740 5.740 5.128 0.612 RESID 44 (L): CA 53.296 53.296 55.085 -1.789 RESID 44 (L): CB 49.798 49.798 46.424 3.374 RESID 44 (L): H 9.024 9.024 8.026 0.998 RESID 45 (V): HA 4.545 4.545 4.813 -0.268 RESID 45 (V): CA 62.444 62.444 60.652 1.792 RESID 45 (V): CB 34.499 34.499 32.066 2.433 RESID 45 (V): H 10.013 10.013 8.681 1.332 RESID 46 (L): HA 5.130 5.130 4.660 0.470 RESID 46 (L): CA 53.133 53.133 53.981 -0.848 RESID 46 (L): CB 42.455 42.455 42.188 0.267 RESID 46 (L): H 9.523 9.523 8.893 0.630 RESID 47 (N): HA 4.682 4.682 4.860 -0.178 RESID 47 (N): CB 38.256 38.256 38.416 -0.160 RESID 47 (N): H 8.831 8.831 8.362 0.469 RESID 48 (T): HA 5.189 5.189 4.693 0.496 RESID 48 (T): CA 60.329 60.329 60.741 -0.412 RESID 48 (T): CB 72.150 72.150 72.143 0.007 RESID 48 (T): H 7.352 7.352 7.669 -0.317 RESID 49 (S): HA 4.292 4.292 4.602 -0.310 RESID 49 (S): CA 60.533 60.533 59.332 1.201 RESID 49 (S): CB 63.182 63.182 63.403 -0.221 RESID 50 (K): HA 4.700 4.700 4.394 0.306 RESID 50 (K): CB 33.619 33.619 33.428 0.190 RESID 50 (K): H 8.127 8.127 8.131 -0.004 RESID 51 (G): CA 44.806 44.806 44.838 -0.032 RESID 51 (G): H 7.289 7.289 7.624 -0.335 RESID 52 (L): HA 5.190 5.190 4.387 0.803 RESID 52 (L): CA 53.896 53.896 55.584 -1.688 RESID 52 (L): CB 44.343 44.343 43.049 1.294 RESID 52 (L): H 8.998 8.998 8.057 0.941 RESID 53 (V): HA 4.860 4.860 4.879 -0.019 RESID 53 (V): CA 60.094 60.094 59.924 0.170 RESID 53 (V): CB 34.861 34.861 34.812 0.049 RESID 53 (V): H 8.591 8.591 7.661 0.930 RESID 54 (L): HA 5.647 5.647 5.090 0.557 RESID 54 (L): CA 52.868 52.868 53.735 -0.867 RESID 54 (L): CB 44.037 44.037 45.104 -1.067 RESID 54 (L): H 8.559 8.559 7.821 0.738 RESID 55 (V): HA 4.390 4.390 4.045 0.345 RESID 55 (V): CA 64.281 64.281 63.412 0.869 RESID 55 (V): CB 31.585 31.585 30.234 1.351 RESID 55 (V): H 9.341 9.341 8.669 0.672 RESID 56 (D): HA 4.675 4.675 4.206 0.469 RESID 56 (D): CB 41.731 41.731 40.448 1.283 RESID 56 (D): H 9.284 9.284 8.646 0.638 RESID 57 (S): HA 4.371 4.371 4.504 -0.133 RESID 57 (S): CA 55.374 55.374 58.510 -3.136 RESID 57 (S): CB 66.187 66.187 64.361 1.826 RESID 57 (S): H 8.251 8.251 8.183 0.068 RESID 58 (S): HA 4.428 4.428 4.540 -0.112 RESID 58 (S): CA 57.504 57.504 56.730 0.774 RESID 58 (S): CB 64.244 64.244 64.690 -0.446 RESID 58 (S): H 7.545 7.545 8.181 -0.636 RESID 59 (W): HA 4.227 4.227 4.717 -0.490 RESID 59 (W): CA 58.791 58.791 59.792 -1.001 RESID 59 (W): CB 31.680 31.680 30.087 1.593 RESID 59 (W): H 7.561 7.561 8.796 -1.235 RESID 60 (D): HA 4.608 4.608 5.032 -0.424 RESID 60 (D): CA 52.786 52.786 53.216 -0.430 RESID 60 (D): CB 42.867 42.867 44.526 -1.659 RESID 60 (D): H 7.319 7.319 7.998 -0.679 RESID 61 (D): HA 4.582 4.582 4.330 0.252 RESID 61 (D): CA 59.300 59.300 58.017 1.282 RESID 61 (D): CB 42.475 42.475 40.665 1.810 RESID 61 (D): H 8.803 8.803 8.981 -0.178 RESID 62 (K): HA 4.081 4.081 4.147 -0.066 RESID 62 (K): CA 60.465 60.465 58.622 1.843 RESID 62 (K): CB 32.361 32.361 31.944 0.417 RESID 62 (K): H 8.179 8.179 8.587 -0.408 RESID 63 (L): HA 4.210 4.210 4.371 -0.161 RESID 63 (L): CA 58.014 58.014 57.344 0.670 RESID 63 (L): CB 44.077 44.077 42.304 1.773 RESID 63 (L): H 9.535 9.535 8.157 1.378 RESID 64 (T): HA 4.248 4.248 3.998 0.250 RESID 64 (T): CA 67.957 67.957 65.850 2.107 RESID 64 (T): CB 68.699 68.699 68.135 0.564 RESID 64 (T): H 7.692 7.692 8.316 -0.624 RESID 65 (K): HA 3.676 3.676 3.864 -0.188 RESID 65 (K): CA 61.286 61.286 60.317 0.969 RESID 65 (K): CB 32.666 32.666 32.318 0.348 RESID 65 (K): H 8.615 8.615 8.159 0.456 RESID 66 (E): HA 4.041 4.041 4.135 -0.094 RESID 66 (E): CB 29.628 29.628 29.083 0.545 RESID 66 (E): H 7.586 7.586 7.816 -0.230 RESID 67 (L): HA 4.026 4.026 4.308 -0.282 RESID 67 (L): CA 58.784 58.784 56.630 2.154 RESID 67 (L): CB 41.948 41.948 42.884 -0.936 RESID 67 (L): H 8.454 8.454 7.292 1.162 RESID 68 (I): HA 3.426 3.426 4.227 -0.801 RESID 68 (I): CA 65.687 65.687 63.495 2.192 RESID 68 (I): CB 37.808 37.808 38.516 -0.708 RESID 68 (I): H 8.314 8.314 8.040 0.274 RESID 69 (E): HA 4.041 4.041 4.271 -0.230 RESID 69 (E): CA 60.105 60.105 57.599 2.506 RESID 69 (E): CB 29.366 29.366 29.238 0.127 RESID 69 (E): H 8.324 8.324 8.373 -0.049 RESID 70 (M): HA 4.040 4.040 4.780 -0.740 RESID 70 (M): CA 60.006 60.006 56.828 3.178 RESID 70 (M): CB 34.116 34.116 35.467 -1.351 RESID 70 (M): H 8.369 8.369 7.583 0.786 RESID 71 (V): HA 3.993 3.993 4.239 -0.246 RESID 71 (V): CA 65.626 65.626 65.937 -0.311 RESID 71 (V): CB 31.191 31.191 31.157 0.034 RESID 71 (V): H 8.440 8.440 7.544 0.896 RESID 72 (E): HA 4.503 4.503 4.455 0.048 RESID 72 (E): CA 60.433 60.433 58.631 1.802 RESID 72 (E): CB 29.017 29.017 28.846 0.171 RESID 72 (E): H 8.811 8.811 7.946 0.865 RESID 74 (K): HA 3.922 3.922 4.086 -0.164 RESID 74 (K): CA 58.588 58.588 58.430 0.158 RESID 74 (K): CB 31.709 31.709 32.417 -0.708 RESID 74 (K): H 7.687 7.687 7.810 -0.123 RESID 75 (F): HA 4.440 4.440 4.317 0.123 RESID 75 (F): CA 58.772 58.772 59.163 -0.391 RESID 75 (F): CB 39.379 39.379 39.456 -0.077 RESID 75 (F): H 8.127 8.127 8.018 0.109 RESID 76 (Q): HA 3.957 3.957 3.883 0.074 RESID 76 (Q): CA 56.795 56.795 57.468 -0.673 RESID 76 (Q): CB 26.072 26.072 26.107 -0.035 RESID 76 (Q): H 7.769 7.769 8.452 -0.683 RESID 77 (K): HA 4.574 4.574 4.605 -0.031 RESID 77 (K): CA 54.931 54.931 54.546 0.385 RESID 77 (K): CB 37.867 37.867 34.965 2.902 RESID 77 (K): H 7.503 7.503 7.649 -0.146 RESID 78 (R): HA 4.524 4.524 4.600 -0.076 RESID 78 (R): CA 54.593 54.593 55.657 -1.064 RESID 78 (R): CB 31.957 31.957 30.998 0.959 RESID 78 (R): H 8.090 8.090 8.503 -0.413 RESID 79 (V): HA 4.552 4.552 3.974 0.578 RESID 79 (V): CA 62.491 62.491 63.138 -0.647 RESID 79 (V): CB 31.697 31.697 31.374 0.323 RESID 79 (V): H 10.154 10.154 8.644 1.510 RESID 80 (T): HA 4.604 4.604 4.742 -0.138 RESID 80 (T): CA 62.781 62.781 61.237 1.544 RESID 80 (T): CB 69.455 69.455 70.686 -1.231 RESID 80 (T): H 9.008 9.008 8.231 0.777 RESID 81 (D): HA 5.777 5.777 5.518 0.259 RESID 81 (D): CA 53.369 53.369 53.716 -0.347 RESID 81 (D): CB 47.963 47.963 45.404 2.559 RESID 81 (D): H 7.196 7.196 7.503 -0.307 RESID 82 (V): HA 5.518 5.518 4.407 1.111 RESID 82 (V): CA 59.651 59.651 61.283 -1.632 RESID 82 (V): CB 36.546 36.546 36.020 0.526 RESID 82 (V): H 9.421 9.421 9.070 0.351 RESID 83 (I): HA 4.460 4.460 4.530 -0.070 RESID 83 (I): CA 61.120 61.120 61.517 -0.397 RESID 83 (I): CB 40.865 40.865 38.872 1.993 RESID 83 (I): H 8.866 8.866 8.151 0.715 RESID 84 (I): HA 5.032 5.032 4.362 0.670 RESID 84 (I): CA 58.584 58.584 59.428 -0.844 RESID 84 (I): CB 37.842 37.842 37.639 0.203 RESID 84 (I): H 8.715 8.715 8.726 -0.011 RESID 85 (T): HA 4.403 4.403 4.299 0.104 RESID 85 (T): CA 64.356 64.356 61.923 2.433 RESID 85 (T): CB 69.979 69.979 70.020 -0.041 RESID 85 (T): H 11.063 11.063 8.466 2.597 RESID 86 (H): HA 4.702 4.702 4.792 -0.090 RESID 86 (H): CB 28.009 28.009 30.725 -2.716 RESID 87 (A): HA 4.349 4.349 4.495 -0.146 RESID 87 (A): CA 51.960 51.960 51.249 0.711 RESID 87 (A): CB 17.679 17.679 18.258 -0.579 RESID 87 (A): H 8.799 8.799 8.465 0.334 RESID 88 (H): HA 5.411 5.411 4.731 0.680 RESID 88 (H): CA 52.906 52.906 54.489 -1.583 RESID 88 (H): CB 36.401 36.401 33.840 2.561 RESID 88 (H): H 6.125 6.125 7.748 -1.623 RESID 89 (A): HA 3.785 3.785 4.005 -0.220 RESID 89 (A): CA 56.391 56.391 54.836 1.556 RESID 89 (A): CB 20.186 20.186 19.410 0.776 RESID 90 (D): HA 2.755 2.755 3.784 -1.029 RESID 90 (D): CA 56.120 56.120 53.871 2.249 RESID 90 (D): CB 34.965 34.965 39.805 -4.840 RESID 90 (D): H 8.595 8.595 8.273 0.322 RESID 91 (R): HA 3.955 3.955 4.650 -0.695 RESID 91 (R): CA 54.973 54.973 56.171 -1.198 RESID 91 (R): CB 33.670 33.670 32.696 0.974 RESID 91 (R): H 6.699 6.699 7.811 -1.112 RESID 92 (I): HA 3.946 3.946 4.408 -0.462 RESID 92 (I): CA 61.175 61.175 60.923 0.251 RESID 92 (I): CB 42.947 42.947 36.756 6.191 RESID 92 (I): H 7.609 7.609 7.846 -0.237 RESID 93 (G): CA 47.620 47.620 47.403 0.217 RESID 93 (G): H 8.290 8.290 7.620 0.670 RESID 94 (G): CA 44.662 44.662 43.799 0.863 RESID 94 (G): H 7.264 7.264 7.695 -0.431 RESID 95 (I): HA 3.922 3.922 3.742 0.180 RESID 95 (I): CA 64.048 64.048 63.648 0.400 RESID 95 (I): CB 38.544 38.544 38.316 0.228 RESID 95 (I): H 8.144 8.144 7.969 0.175 RESID 96 (K): HA 3.937 3.937 4.084 -0.147 RESID 96 (K): CA 61.586 61.586 58.685 2.901 RESID 96 (K): CB 31.783 31.783 31.700 0.083 RESID 96 (K): H 9.235 9.235 8.520 0.715 RESID 97 (T): HA 3.836 3.836 4.315 -0.479 RESID 97 (T): CA 67.649 67.649 64.737 2.912 RESID 97 (T): CB 68.340 68.340 69.425 -1.085 RESID 97 (T): H 7.922 7.922 8.204 -0.282 RESID 98 (L): HA 3.797 3.797 4.217 -0.420 RESID 98 (L): CA 58.337 58.337 57.413 0.924 RESID 98 (L): CB 39.572 39.572 41.698 -2.126 RESID 98 (L): H 7.707 7.707 7.404 0.303 RESID 99 (K): HA 4.090 4.090 4.313 -0.223 RESID 99 (K): H 8.288 8.288 8.247 0.041 RESID 100 (E): HA 4.091 4.091 4.377 -0.286 RESID 100 (E): CA 59.684 59.684 57.493 2.191 RESID 100 (E): CB 29.818 29.818 30.310 -0.492 RESID 100 (E): H 8.482 8.482 7.865 0.617 RESID 101 (R): HA 4.413 4.413 4.434 -0.021 RESID 101 (R): CA 55.872 55.872 57.004 -1.132 RESID 101 (R): CB 31.812 31.812 31.510 0.302 RESID 101 (R): H 7.492 7.492 7.669 -0.177 RESID 102 (G): CA 46.580 46.580 44.870 1.710 RESID 102 (G): H 7.870 7.870 7.707 0.163 RESID 103 (I): HA 3.591 3.591 4.306 -0.715 RESID 103 (I): CA 61.687 61.687 60.068 1.619 RESID 103 (I): CB 38.605 38.605 38.184 0.421 RESID 103 (I): H 8.077 8.077 8.542 -0.465 RESID 104 (K): HA 3.982 3.982 4.204 -0.222 RESID 104 (K): CA 57.339 57.339 55.577 1.762 RESID 104 (K): CB 33.325 33.325 32.939 0.386 RESID 104 (K): H 7.430 7.430 8.279 -0.849 RESID 105 (A): HA 4.940 4.940 4.907 0.033 RESID 105 (A): CA 49.531 49.531 50.493 -0.962 RESID 105 (A): CB 18.313 18.313 19.241 -0.928 RESID 105 (A): H 8.607 8.607 8.771 -0.164 RESID 106 (H): HA 5.099 5.099 4.494 0.605 RESID 106 (H): CA 56.337 56.337 57.185 -0.848 RESID 106 (H): CB 29.845 29.845 29.046 0.799 RESID 106 (H): H 9.275 9.275 8.582 0.693 RESID 107 (S): HA 4.984 4.984 4.884 0.100 RESID 107 (S): CA 58.758 58.758 55.906 2.852 RESID 107 (S): CB 67.454 67.454 65.205 2.249 RESID 107 (S): H 8.499 8.499 8.047 0.452 RESID 108 (T): HA 4.884 4.884 4.700 0.184 RESID 108 (T): CA 62.078 62.078 60.723 1.355 RESID 108 (T): CB 70.692 70.692 69.834 0.858 RESID 108 (T): H 10.133 10.133 8.225 1.908 RESID 109 (A): HA 4.142 4.142 4.141 0.001 RESID 109 (A): CA 56.112 56.112 54.865 1.246 RESID 109 (A): CB 18.161 18.161 18.528 -0.367 RESID 109 (A): H 9.023 9.023 8.481 0.542 RESID 110 (L): HA 4.214 4.214 4.252 -0.038 RESID 110 (L): CA 58.030 58.030 57.068 0.962 RESID 110 (L): CB 41.126 41.126 41.748 -0.622 RESID 110 (L): H 8.186 8.186 7.988 0.198 RESID 111 (T): HA 4.072 4.072 4.001 0.071 RESID 111 (T): CA 66.640 66.640 66.213 0.427 RESID 111 (T): CB 67.838 67.838 68.430 -0.592 RESID 111 (T): H 8.100 8.100 7.865 0.235 RESID 112 (A): HA 3.830 3.830 4.426 -0.596 RESID 112 (A): CA 56.145 56.145 52.618 3.527 RESID 112 (A): CB 17.510 17.510 19.037 -1.527 RESID 112 (A): H 7.431 7.431 7.418 0.013 RESID 113 (E): HA 4.080 4.080 4.478 -0.398 RESID 113 (E): CA 59.571 59.571 58.367 1.204 RESID 113 (E): CB 29.823 29.823 31.049 -1.226 RESID 113 (E): H 7.959 7.959 8.090 -0.131 RESID 114 (L): HA 4.059 4.059 4.212 -0.153 RESID 114 (L): CA 58.025 58.025 56.438 1.587 RESID 114 (L): CB 41.384 41.384 40.102 1.282 RESID 114 (L): H 8.502 8.502 7.971 0.531 RESID 115 (A): HA 4.081 4.081 4.197 -0.116 RESID 115 (A): CA 56.410 56.410 55.148 1.262 RESID 115 (A): CB 18.856 18.856 18.351 0.505 RESID 115 (A): H 8.825 8.825 8.185 0.640 RESID 116 (K): HA 4.341 4.341 4.339 0.002 RESID 116 (K): CA 59.528 59.528 58.609 0.919 RESID 116 (K): CB 32.562 32.562 32.211 0.351 RESID 116 (K): H 7.623 7.623 7.699 -0.076 RESID 117 (K): HA 4.093 4.093 4.087 0.006 RESID 117 (K): CA 59.476 59.476 58.626 0.851 RESID 117 (K): CB 32.736 32.736 32.194 0.542 RESID 117 (K): H 8.064 8.064 7.579 0.485 RESID 118 (N): HA 4.885 4.885 4.748 0.137 RESID 118 (N): CA 53.574 53.574 53.419 0.155 RESID 118 (N): CB 39.801 39.801 39.777 0.024 RESID 118 (N): H 7.952 7.952 7.731 0.221 RESID 119 (G): CA 46.203 46.203 44.834 1.369 RESID 119 (G): H 7.761 7.761 7.457 0.304 RESID 120 (Y): HA 4.813 4.813 4.733 0.080 RESID 120 (Y): CA 57.818 57.818 57.163 0.655 RESID 120 (Y): CB 40.701 40.701 39.421 1.280 RESID 120 (Y): H 8.246 8.246 7.903 0.343 RESID 121 (E): HA 4.141 4.141 4.228 -0.087 RESID 121 (E): CA 57.223 57.223 55.930 1.293 RESID 121 (E): CB 30.552 30.552 30.565 -0.013 RESID 121 (E): H 7.984 7.984 8.871 -0.887 RESID 122 (E): HA 4.383 4.383 4.678 -0.295 RESID 122 (E): CA 55.488 55.488 53.617 1.871 RESID 122 (E): CB 31.831 31.831 29.809 2.022 RESID 122 (E): H 8.252 8.252 8.606 -0.354 RESID 123 (P): HA 4.736 4.736 4.345 0.391 RESID 123 (P): CB 31.276 31.276 33.072 -1.796 RESID 124 (L): HA 3.992 3.992 3.988 0.004 RESID 124 (L): CA 58.045 58.045 56.128 1.917 RESID 124 (L): CB 44.224 44.224 42.178 2.046 RESID 124 (L): H 8.782 8.782 8.319 0.463 RESID 125 (G): CA 47.343 47.343 46.069 1.274 RESID 125 (G): H 7.380 7.380 8.142 -0.762 RESID 126 (D): HA 4.453 4.453 4.728 -0.275 RESID 126 (D): CA 54.623 54.623 53.647 0.976 RESID 126 (D): CB 40.482 40.482 40.526 -0.044 RESID 126 (D): H 9.730 9.730 8.056 1.674 RESID 127 (L): HA 4.394 4.394 4.704 -0.310 RESID 127 (L): CA 54.980 54.980 53.484 1.496 RESID 127 (L): CB 41.331 41.331 44.899 -3.568 RESID 127 (L): H 8.495 8.495 7.600 0.895 RESID 128 (Q): HA 4.523 4.523 4.476 0.047 RESID 128 (Q): CA 54.631 54.631 55.435 -0.804 RESID 128 (Q): CB 29.933 29.933 29.893 0.040 RESID 128 (Q): H 7.918 7.918 8.346 -0.428 RESID 129 (T): HA 4.411 4.411 4.074 0.337 RESID 129 (T): CA 68.993 68.993 65.989 3.004 RESID 129 (T): CB 67.810 67.810 68.834 -1.024 RESID 129 (T): H 8.406 8.406 8.110 0.296 RESID 130 (V): HA 5.127 5.127 4.403 0.724 RESID 130 (V): CA 62.323 62.323 61.995 0.328 RESID 130 (V): CB 34.776 34.776 32.803 1.973 RESID 130 (V): H 7.544 7.544 7.844 -0.300 RESID 131 (T): HA 4.699 4.699 4.678 0.021 RESID 131 (T): CB 71.610 71.610 71.028 0.582 RESID 131 (T): H 8.658 8.658 8.378 0.280 RESID 132 (N): HA 5.386 5.386 4.936 0.450 RESID 132 (N): CA 53.824 53.824 52.435 1.389 RESID 132 (N): CB 41.101 41.101 39.671 1.430 RESID 132 (N): H 8.973 8.973 8.564 0.409 RESID 133 (L): HA 4.505 4.505 4.288 0.217 RESID 133 (L): CA 53.926 53.926 54.793 -0.867 RESID 133 (L): CB 45.807 45.807 42.556 3.251 RESID 133 (L): H 9.203 9.203 8.453 0.750 RESID 134 (K): HA 4.791 4.791 4.550 0.241 RESID 134 (K): CA 55.768 55.768 55.832 -0.064 RESID 134 (K): CB 35.159 35.159 33.536 1.623 RESID 134 (K): H 8.014 8.014 7.591 0.423 RESID 135 (F): HA 4.815 4.815 4.669 0.146 RESID 135 (F): CA 55.734 55.734 55.602 0.132 RESID 135 (F): CB 41.083 41.083 37.156 3.927 RESID 135 (F): H 8.700 8.700 8.580 0.120 RESID 136 (G): CA 47.889 47.889 46.909 0.980 RESID 136 (G): H 8.844 8.844 8.031 0.813 RESID 137 (N): HA 4.710 4.710 4.999 -0.289 RESID 137 (N): CB 38.567 38.567 39.567 -1.000 RESID 138 (M): HA 5.112 5.112 4.728 0.384 RESID 138 (M): CA 55.276 55.276 54.417 0.859 RESID 138 (M): CB 34.375 34.375 35.493 -1.118 RESID 138 (M): H 8.281 8.281 7.607 0.674 RESID 139 (K): HA 4.757 4.757 4.512 0.245 RESID 139 (K): CB 35.153 35.153 34.357 0.796 RESID 139 (K): H 7.912 7.912 8.518 -0.606 RESID 140 (V): HA 4.673 4.673 4.427 0.246 RESID 140 (V): CB 36.675 36.675 34.552 2.123 RESID 140 (V): H 8.641 8.641 8.467 0.174 RESID 141 (E): HA 5.797 5.797 5.244 0.553 RESID 141 (E): CA 54.443 54.443 54.231 0.212 RESID 141 (E): CB 34.480 34.480 33.557 0.923 RESID 141 (E): H 9.505 9.505 9.105 0.400 RESID 142 (T): HA 5.456 5.456 5.126 0.330 RESID 142 (T): CA 60.767 60.767 60.980 -0.213 RESID 142 (T): CB 69.189 69.189 70.677 -1.488 RESID 142 (T): H 9.574 9.574 8.284 1.290 RESID 143 (F): HA 6.015 6.015 4.856 1.159 RESID 143 (F): CA 54.928 54.928 58.312 -3.384 RESID 143 (F): CB 43.210 43.210 42.269 0.941 RESID 143 (F): H 8.716 8.716 7.939 0.777 RESID 144 (Y): HA 5.259 5.259 4.717 0.542 RESID 144 (Y): CA 53.578 53.578 53.394 0.184 RESID 144 (Y): CB 38.782 38.782 39.116 -0.334 RESID 144 (Y): H 8.822 8.822 8.142 0.680 RESID 145 (P): HA 3.721 3.721 3.811 -0.090 RESID 145 (P): CA 62.689 62.689 62.669 0.020 RESID 145 (P): CB 32.733 32.733 32.022 0.711 RESID 146 (G): CA 43.650 43.650 43.699 -0.049 RESID 147 (K): HA 4.046 4.046 4.367 -0.321 RESID 147 (K): CA 56.338 56.338 56.038 0.300 RESID 147 (K): CB 34.464 34.464 33.356 1.108 RESID 147 (K): H 7.888 7.888 8.123 -0.235 RESID 148 (G): CA 47.784 47.784 46.553 1.231 RESID 148 (G): H 7.902 7.902 8.113 -0.211 RESID 149 (H): HA 3.054 3.054 3.522 -0.468 RESID 149 (H): CA 59.464 59.464 57.813 1.651 RESID 149 (H): CB 27.613 27.613 30.188 -2.575 RESID 149 (H): H 6.713 6.713 7.670 -0.957 RESID 150 (T): HA 4.663 4.663 4.677 -0.014 RESID 150 (T): CB 73.401 73.401 71.233 2.168 RESID 150 (T): H 7.394 7.394 7.186 0.208 RESID 151 (E): HA 3.529 3.529 4.345 -0.816 RESID 151 (E): CA 58.556 58.556 58.752 -0.195 RESID 151 (E): CB 30.848 30.848 29.991 0.857 RESID 151 (E): H 9.758 9.758 8.930 0.828 RESID 152 (D): HA 4.467 4.467 4.844 -0.377 RESID 152 (D): CA 53.927 53.927 53.250 0.677 RESID 152 (D): CB 42.095 42.095 41.643 0.452 RESID 152 (D): H 9.582 9.582 7.626 1.956 RESID 153 (N): HA 4.685 4.685 4.970 -0.285 RESID 153 (N): CB 39.479 39.479 38.863 0.616 RESID 153 (N): H 6.489 6.489 7.605 -1.116 RESID 154 (I): HA 5.409 5.409 4.877 0.532 RESID 154 (I): CA 60.070 60.070 59.306 0.764 RESID 154 (I): CB 42.288 42.288 42.582 -0.294 RESID 154 (I): H 8.274 8.274 8.138 0.136 RESID 155 (V): HA 5.109 5.109 4.747 0.362 RESID 155 (V): CA 59.161 59.161 59.625 -0.464 RESID 155 (V): CB 33.993 33.993 34.605 -0.612 RESID 155 (V): H 9.170 9.170 8.538 0.632 RESID 156 (V): HA 5.128 5.128 4.331 0.797 RESID 156 (V): CA 61.281 61.281 62.578 -1.296 RESID 156 (V): CB 35.034 35.034 32.318 2.716 RESID 156 (V): H 7.945 7.945 8.064 -0.119 RESID 157 (W): HA 5.538 5.538 5.343 0.195 RESID 157 (W): CA 54.631 54.631 55.291 -0.660 RESID 157 (W): CB 34.499 34.499 33.695 0.804 RESID 157 (W): H 10.210 10.210 9.432 0.778 RESID 158 (L): HA 5.175 5.175 4.638 0.537 RESID 158 (L): CA 50.707 50.707 51.373 -0.666 RESID 158 (L): CB 41.517 41.517 43.231 -1.714 RESID 158 (L): H 7.972 7.972 8.306 -0.334 RESID 159 (P): HA 3.677 3.677 4.250 -0.573 RESID 159 (P): CA 64.344 64.344 63.816 0.528 RESID 159 (P): CB 32.898 32.898 31.944 0.954 RESID 160 (Q): HA 3.935 3.935 3.921 0.014 RESID 160 (Q): CA 57.495 57.495 57.452 0.043 RESID 160 (Q): CB 28.617 28.617 29.029 -0.412 RESID 160 (Q): H 8.800 8.800 8.115 0.685 RESID 161 (Y): HA 4.698 4.698 4.572 0.126 RESID 161 (Y): CB 42.442 42.442 38.986 3.456 RESID 161 (Y): H 6.788 6.788 7.259 -0.471 RESID 162 (N): HA 3.369 3.369 3.839 -0.470 RESID 162 (N): CA 55.070 55.070 54.432 0.638 RESID 162 (N): CB 36.210 36.210 36.922 -0.713 RESID 162 (N): H 7.515 7.515 8.036 -0.521 RESID 163 (I): HA 4.525 4.525 4.635 -0.110 RESID 163 (I): CA 60.702 60.702 61.194 -0.492 RESID 163 (I): CB 41.734 41.734 39.799 1.935 RESID 163 (I): H 6.222 6.222 7.172 -0.950 RESID 164 (L): HA 5.318 5.318 5.427 -0.109 RESID 164 (L): CA 52.946 52.946 52.969 -0.024 RESID 164 (L): CB 46.438 46.438 47.080 -0.642 RESID 164 (L): H 8.891 8.891 9.249 -0.358 RESID 165 (V): HA 4.307 4.307 4.598 -0.291 RESID 165 (V): CA 62.304 62.304 61.360 0.944 RESID 165 (V): CB 30.070 30.070 31.370 -1.300 RESID 165 (V): H 10.410 10.410 8.304 2.106 RESID 166 (G): CA 46.043 46.043 46.323 -0.280 RESID 166 (G): H 8.498 8.498 8.974 -0.476 RESID 167 (G): CA 45.572 45.572 44.687 0.885 RESID 167 (G): H 7.850 7.850 8.110 -0.260 RESID 168 (C): HA 4.390 4.390 4.017 0.373 RESID 168 (C): CA 62.028 62.028 61.493 0.535 RESID 168 (C): CB 27.570 27.570 25.889 1.681 RESID 168 (C): H 8.294 8.294 8.571 -0.277 RESID 169 (L): HA 3.938 3.938 4.128 -0.190 RESID 169 (L): CA 56.617 56.617 57.355 -0.738 RESID 169 (L): CB 44.233 44.233 42.492 1.741 RESID 169 (L): H 6.691 6.691 7.909 -1.218 RESID 170 (V): HA 4.458 4.458 4.196 0.262 RESID 170 (V): CA 60.979 60.979 61.987 -1.008 RESID 170 (V): CB 34.100 34.100 30.472 3.628 RESID 170 (V): H 7.590 7.590 7.507 0.083 RESID 171 (K): H 8.497 8.497 8.397 0.100 RESID 172 (S): HA 4.545 4.545 4.761 -0.216 RESID 172 (S): CA 58.000 58.000 56.658 1.342 RESID 172 (S): CB 64.511 64.511 65.657 -1.146 RESID 172 (S): H 8.291 8.291 8.375 -0.084 RESID 173 (T): HA 3.161 3.161 4.085 -0.924 RESID 173 (T): CA 65.228 65.228 64.341 0.887 RESID 173 (T): CB 68.382 68.382 69.102 -0.720 RESID 173 (T): H 8.340 8.340 8.558 -0.218 RESID 174 (S): HA 4.307 4.307 4.174 0.133 RESID 174 (S): CA 59.126 59.126 59.257 -0.131 RESID 174 (S): CB 63.675 63.675 62.225 1.450 RESID 174 (S): H 7.940 7.940 8.549 -0.609 RESID 175 (A): HA 4.521 4.521 4.393 0.128 RESID 175 (A): CA 52.975 52.975 52.261 0.714 RESID 175 (A): CB 19.955 19.955 19.747 0.208 RESID 175 (A): H 7.733 7.733 7.650 0.083 RESID 176 (K): HA 4.581 4.581 4.378 0.203 RESID 176 (K): CA 55.233 55.233 56.369 -1.136 RESID 176 (K): CB 33.382 33.382 33.304 0.078 RESID 176 (K): H 8.903 8.903 8.516 0.387 RESID 177 (D): HA 4.684 4.684 4.797 -0.113 RESID 177 (D): CB 43.202 43.202 41.975 1.227 RESID 177 (D): H 7.858 7.858 7.390 0.468 RESID 178 (L): HA 3.985 3.985 4.060 -0.075 RESID 178 (L): CA 56.328 56.328 56.702 -0.374 RESID 178 (L): CB 42.563 42.563 41.797 0.766 RESID 178 (L): H 8.430 8.430 8.705 -0.275 RESID 179 (G): CA 45.711 45.711 44.743 0.968 RESID 179 (G): H 8.880 8.880 8.050 0.830 RESID 180 (N): HA 4.772 4.772 4.773 -0.001 RESID 180 (N): CA 54.360 54.360 53.529 0.831 RESID 180 (N): CB 38.302 38.302 39.115 -0.813 RESID 181 (V): HA 4.706 4.706 4.475 0.231 RESID 181 (V): CB 31.764 31.764 32.311 -0.547 RESID 181 (V): H 8.776 8.776 8.216 0.560 RESID 182 (A): HA 4.138 4.138 4.103 0.035 RESID 182 (A): CA 56.081 56.081 54.428 1.653 RESID 182 (A): CB 18.661 18.661 18.626 0.035 RESID 182 (A): H 8.170 8.170 8.337 -0.167 RESID 183 (D): HA 4.941 4.941 4.601 0.340 RESID 183 (D): CA 53.039 53.039 52.971 0.068 RESID 183 (D): CB 42.226 42.226 40.565 1.661 RESID 183 (D): H 7.837 7.837 8.237 -0.400 RESID 184 (A): HA 4.356 4.356 4.637 -0.281 RESID 184 (A): CA 51.689 51.689 51.095 0.594 RESID 184 (A): CB 22.565 22.565 21.831 0.734 RESID 184 (A): H 6.954 6.954 6.964 -0.010 RESID 185 (Y): HA 4.599 4.599 4.709 -0.110 RESID 185 (Y): CA 57.120 57.120 57.327 -0.207 RESID 185 (Y): CB 38.673 38.673 37.350 1.323 RESID 185 (Y): H 8.883 8.883 8.600 0.283 RESID 186 (V): HA 4.099 4.099 3.997 0.102 RESID 186 (V): CA 67.481 67.481 65.648 1.833 RESID 186 (V): CB 31.929 31.929 31.655 0.274 RESID 186 (V): H 8.659 8.659 8.296 0.363 RESID 187 (N): HA 4.780 4.780 4.625 0.155 RESID 187 (N): CA 55.924 55.924 55.446 0.478 RESID 187 (N): CB 38.271 38.271 38.558 -0.287 RESID 187 (N): H 8.861 8.861 8.588 0.273 RESID 188 (E): HA 4.504 4.504 4.568 -0.064 RESID 188 (E): CA 58.248 58.248 56.715 1.532 RESID 188 (E): CB 31.277 31.277 30.603 0.674 RESID 188 (E): H 7.894 7.894 8.167 -0.273 RESID 189 (W): HA 4.717 4.717 4.427 0.290 RESID 189 (W): CB 31.079 31.079 29.311 1.768 RESID 189 (W): H 7.922 7.922 8.598 -0.676 RESID 190 (S): HA 4.002 4.002 4.123 -0.121 RESID 190 (S): CA 62.411 62.411 61.231 1.180 RESID 190 (S): CB 62.212 62.212 62.733 -0.521 RESID 190 (S): H 8.582 8.582 8.114 0.468 RESID 191 (T): HA 4.016 4.016 4.178 -0.162 RESID 191 (T): CA 66.619 66.619 65.908 0.711 RESID 191 (T): CB 68.763 68.763 68.746 0.017 RESID 191 (T): H 7.603 7.603 8.065 -0.462 RESID 192 (S): HA 4.230 4.230 4.312 -0.082 RESID 192 (S): CA 62.522 62.522 60.896 1.626 RESID 192 (S): CB 62.300 62.300 63.256 -0.956 RESID 192 (S): H 8.461 8.461 8.059 0.402 RESID 193 (I): HA 3.731 3.731 3.888 -0.157 RESID 193 (I): CA 64.669 64.669 62.871 1.798 RESID 193 (I): CB 36.122 36.122 36.398 -0.276 RESID 193 (I): H 8.164 8.164 8.363 -0.199 RESID 194 (E): HA 4.049 4.049 4.039 0.010 RESID 194 (E): CA 60.830 60.830 59.493 1.337 RESID 194 (E): CB 29.302 29.302 28.942 0.360 RESID 194 (E): H 8.631 8.631 7.941 0.690 RESID 195 (N): HA 4.542 4.542 4.686 -0.144 RESID 195 (N): CA 55.906 55.906 55.107 0.799 RESID 195 (N): CB 37.672 37.672 38.691 -1.019 RESID 195 (N): H 8.655 8.655 7.689 0.966 RESID 196 (V): HA 3.591 3.591 4.026 -0.435 RESID 196 (V): CA 67.745 67.745 65.088 2.657 RESID 196 (V): CB 31.762 31.762 32.041 -0.279 RESID 196 (V): H 7.733 7.733 7.951 -0.218 RESID 197 (L): HA 4.000 4.000 4.847 -0.847 RESID 197 (L): CA 57.727 57.727 55.323 2.404 RESID 197 (L): CB 42.667 42.667 42.008 0.659 RESID 197 (L): H 8.166 8.166 7.263 0.903 RESID 198 (K): HA 3.946 3.946 4.382 -0.436 RESID 198 (K): CA 58.239 58.239 57.599 0.640 RESID 198 (K): CB 33.405 33.405 32.675 0.730 RESID 198 (K): H 8.015 8.015 7.665 0.350 RESID 199 (R): HA 3.613 3.613 4.394 -0.781 RESID 199 (R): CA 58.809 58.809 57.684 1.125 RESID 199 (R): CB 30.691 30.691 32.505 -1.814 RESID 199 (R): H 7.088 7.088 7.614 -0.526 RESID 200 (Y): HA 4.414 4.414 4.380 0.034 RESID 200 (Y): CA 55.158 55.158 55.921 -0.763 RESID 200 (Y): CB 36.936 36.936 35.909 1.027 RESID 200 (Y): H 7.236 7.236 7.765 -0.529 RESID 201 (R): HA 4.256 4.256 4.184 0.072 RESID 201 (R): CA 57.356 57.356 58.157 -0.801 RESID 201 (R): CB 30.966 30.966 30.672 0.294 RESID 201 (R): H 7.847 7.847 7.431 0.416 RESID 202 (N): HA 4.965 4.965 4.577 0.388 RESID 202 (N): CA 52.781 52.781 53.785 -1.004 RESID 202 (N): CB 38.880 38.880 37.859 1.021 RESID 202 (N): H 8.518 8.518 8.278 0.240 RESID 203 (I): HA 4.075 4.075 4.634 -0.559 RESID 203 (I): CA 63.082 63.082 60.624 2.458 RESID 203 (I): CB 41.373 41.373 40.299 1.074 RESID 203 (I): H 8.216 8.216 8.002 0.214 RESID 204 (N): HA 5.117 5.117 4.580 0.537 RESID 204 (N): CA 54.624 54.624 55.009 -0.385 RESID 204 (N): CB 40.022 40.022 39.671 0.351 RESID 204 (N): H 9.379 9.379 9.131 0.248 RESID 205 (A): HA 4.989 4.989 4.585 0.405 RESID 205 (A): CA 51.751 51.751 52.318 -0.567 RESID 205 (A): CB 22.065 22.065 21.908 0.157 RESID 205 (A): H 7.410 7.410 7.375 0.035 RESID 206 (V): HA 5.295 5.295 4.877 0.418 RESID 206 (V): CA 60.433 60.433 60.959 -0.526 RESID 206 (V): CB 34.781 34.781 34.956 -0.175 RESID 206 (V): H 8.749 8.749 8.328 0.421 RESID 207 (V): HA 4.614 4.614 4.601 0.013 RESID 207 (V): CB 34.005 34.005 33.281 0.725 RESID 207 (V): H 8.957 8.957 8.670 0.287 RESID 208 (P): HA 4.833 4.833 4.673 0.160 RESID 208 (P): CA 62.246 62.246 62.818 -0.572 RESID 208 (P): CB 32.790 32.790 32.661 0.129 RESID 209 (G): CA 47.562 47.562 45.360 2.202 RESID 209 (G): H 7.194 7.194 8.263 -1.069 RESID 210 (H): HA 4.567 4.567 5.335 -0.768 RESID 210 (H): CA 55.305 55.305 55.298 0.007 RESID 210 (H): CB 31.061 31.061 33.161 -2.100 RESID 210 (H): H 7.725 7.725 7.457 0.268 RESID 211 (G): CA 44.100 44.100 45.318 -1.218 RESID 211 (G): H 9.240 9.240 8.401 0.839 RESID 212 (E): HA 4.255 4.255 4.548 -0.293 RESID 212 (E): CA 57.416 57.416 54.833 2.583 RESID 212 (E): CB 30.621 30.621 31.800 -1.179 RESID 212 (E): H 8.272 8.272 7.965 0.307 RESID 213 (V): HA 3.916 3.916 4.124 -0.208 RESID 213 (V): CA 64.124 64.124 63.197 0.927 RESID 213 (V): CB 32.553 32.553 31.817 0.736 RESID 213 (V): H 8.336 8.336 8.479 -0.143 RESID 214 (G): CA 46.137 46.137 45.930 0.207 RESID 214 (G): H 8.127 8.127 8.970 -0.843 RESID 215 (D): HA 4.916 4.916 4.914 0.002 RESID 215 (D): CA 52.956 52.956 53.408 -0.452 RESID 215 (D): CB 41.904 41.904 44.061 -2.157 RESID 215 (D): H 8.396 8.396 7.787 0.609 RESID 216 (K): HA 3.964 3.964 4.118 -0.154 RESID 216 (K): CA 60.209 60.209 58.980 1.229 RESID 216 (K): CB 32.629 32.629 32.012 0.617 RESID 216 (K): H 8.658 8.658 8.769 -0.111 RESID 217 (G): CA 47.400 47.400 46.417 0.983 RESID 217 (G): H 9.270 9.270 8.477 0.793 RESID 218 (L): HA 4.278 4.278 4.165 0.113 RESID 218 (L): CA 59.919 59.919 57.282 2.637 RESID 218 (L): CB 41.844 41.844 41.890 -0.046 RESID 218 (L): H 8.500 8.500 7.663 0.837 RESID 219 (L): HA 4.052 4.052 4.196 -0.144 RESID 219 (L): CA 60.061 60.061 57.300 2.761 RESID 219 (L): CB 40.768 40.768 41.063 -0.295 RESID 219 (L): H 8.055 8.055 7.852 0.203 RESID 220 (L): HA 4.098 4.098 4.071 0.027 RESID 220 (L): CA 58.225 58.225 57.489 0.736 RESID 220 (L): CB 40.447 40.447 41.014 -0.567 RESID 220 (L): H 6.978 6.978 7.603 -0.625 RESID 221 (H): HA 4.525 4.525 4.387 0.138 RESID 221 (H): CA 58.983 58.983 59.517 -0.534 RESID 221 (H): CB 30.038 30.038 29.276 0.762 RESID 221 (H): H 8.833 8.833 7.833 1.000 RESID 222 (T): HA 4.457 4.457 3.766 0.691 RESID 222 (T): CA 68.959 68.959 65.933 3.026 RESID 222 (T): CB 68.872 68.872 68.111 0.761 RESID 222 (T): H 7.693 7.693 7.730 -0.037 RESID 223 (L): HA 3.916 3.916 3.964 -0.048 RESID 223 (L): CA 58.587 58.587 57.998 0.589 RESID 223 (L): CB 41.673 41.673 41.496 0.177 RESID 223 (L): H 7.479 7.479 7.723 -0.244 RESID 224 (D): HA 4.359 4.359 4.556 -0.197 RESID 224 (D): CA 57.672 57.672 55.743 1.929 RESID 224 (D): CB 40.495 40.495 41.261 -0.766 RESID 224 (D): H 7.707 7.707 7.834 -0.127 RESID 225 (L): HA 3.991 3.991 4.460 -0.469 RESID 225 (L): CA 56.484 56.484 54.285 2.199 RESID 225 (L): CB 42.498 42.498 43.017 -0.519 RESID 225 (L): H 7.405 7.405 7.686 -0.281 RESID 226 (L): HA 4.055 4.055 4.543 -0.488 RESID 226 (L): CA 55.487 55.487 54.311 1.176 RESID 226 (L): CB 43.958 43.958 42.843 1.115 RESID 226 (L): H 7.078 7.078 7.616 -0.538 N HA C CA CB H RESID 4 (V): ----- 0.086 ----- -0.646 0.986 -0.053 RESID 5 (E): ----- -0.114 ----- 1.001 -0.687 0.176 RESID 6 (K): ----- 0.114 ----- -0.143 0.798 -0.173 RESID 7 (T): ----- 0.022 ----- 0.104 0.967 -0.125 RESID 8 (V): ----- 0.549 ----- 0.111 2.198 0.621 RESID 9 (I): ----- 0.098 ----- -0.062 1.536 0.840 RESID 10 (K): ----- 0.304 ----- -0.086 3.440 0.191 RESID 11 (N): ----- 0.254 ----- -1.059 -0.893 0.201 RESID 12 (E): ----- 0.120 ----- 1.495 0.744 0.090 RESID 13 (T): ----- 0.194 ----- -1.516 0.785 -0.437 RESID 14 (G): ----- ----- ----- 0.850 ----- -0.592 RESID 15 (T): ----- -0.121 ----- -1.871 0.656 0.254 RESID 16 (I): ----- 0.372 ----- 0.989 3.214 -0.438 RESID 17 (S): ----- 0.093 ----- 0.259 1.275 0.842 RESID 18 (I): ----- 0.867 ----- -0.500 0.946 0.885 RESID 19 (S): ----- 0.915 ----- 0.327 1.519 1.138 RESID 20 (Q): ----- -0.195 ----- 2.973 1.884 -0.106 RESID 21 (L): ----- 0.579 ----- -0.234 0.780 0.216 RESID 22 (N): ----- -0.124 ----- -0.217 0.110 0.872 RESID 23 (K): ----- -0.569 ----- 3.689 -0.828 ----- RESID 24 (N): ----- 0.264 ----- 1.284 -0.693 0.455 RESID 25 (V): ----- -0.416 ----- 1.417 -0.534 0.014 RESID 26 (W): ----- -0.088 ----- 0.406 -1.845 0.153 RESID 27 (V): ----- 0.191 ----- 0.130 1.513 1.351 RESID 28 (H): ----- 0.686 ----- -0.576 3.175 -0.224 RESID 29 (T): ----- 1.244 ----- -0.370 3.541 0.586 RESID 30 (E): ----- 1.425 ----- -0.947 3.476 0.688 RESID 31 (L): ----- 0.142 ----- ----- 0.757 0.779 RESID 32 (G): ----- ----- ----- -1.045 ----- -0.006 RESID 33 (S): ----- 0.183 ----- -0.380 -0.988 -0.076 RESID 34 (F): ----- 0.128 ----- ----- 2.508 -0.028 RESID 35 (N): ----- -0.082 ----- 0.154 -0.029 ----- RESID 36 (G): ----- ----- ----- 0.584 ----- 0.007 RESID 37 (E): ----- 0.074 ----- -0.804 1.525 -0.129 RESID 38 (A): ----- 0.342 ----- 0.243 -1.506 0.144 RESID 39 (V): ----- 0.509 ----- 0.796 2.529 0.622 RESID 40 (P): ----- 0.731 ----- 0.184 1.071 ----- RESID 41 (S): ----- -0.292 ----- ----- 0.137 0.021 RESID 42 (N): ----- 1.863 ----- -2.463 3.736 0.045 RESID 43 (G): ----- ----- ----- -0.384 ----- 0.553 RESID 44 (L): ----- 0.612 ----- -1.789 3.374 0.998 RESID 45 (V): ----- -0.268 ----- 1.792 2.433 1.332 RESID 46 (L): ----- 0.470 ----- -0.848 0.267 0.630 RESID 47 (N): ----- -0.178 ----- ----- -0.160 0.469 RESID 48 (T): ----- 0.496 ----- -0.412 0.007 -0.317 RESID 49 (S): ----- -0.310 ----- 1.201 -0.221 ----- RESID 50 (K): ----- 0.306 ----- ----- 0.190 -0.004 RESID 51 (G): ----- ----- ----- -0.032 ----- -0.335 RESID 52 (L): ----- 0.803 ----- -1.688 1.294 0.941 RESID 53 (V): ----- -0.019 ----- 0.170 0.049 0.930 RESID 54 (L): ----- 0.557 ----- -0.867 -1.067 0.738 RESID 55 (V): ----- 0.345 ----- 0.869 1.351 0.672 RESID 56 (D): ----- 0.469 ----- ----- 1.283 0.638 RESID 57 (S): ----- -0.133 ----- -3.136 1.826 0.068 RESID 58 (S): ----- -0.112 ----- 0.774 -0.446 -0.636 RESID 59 (W): ----- -0.490 ----- -1.001 1.593 -1.235 RESID 60 (D): ----- -0.424 ----- -0.430 -1.659 -0.679 RESID 61 (D): ----- 0.252 ----- 1.282 1.810 -0.178 RESID 62 (K): ----- -0.066 ----- 1.843 0.417 -0.408 RESID 63 (L): ----- -0.161 ----- 0.670 1.773 1.378 RESID 64 (T): ----- 0.250 ----- 2.107 0.564 -0.624 RESID 65 (K): ----- -0.188 ----- 0.969 0.348 0.456 RESID 66 (E): ----- -0.094 ----- ----- 0.545 -0.230 RESID 67 (L): ----- -0.282 ----- 2.154 -0.936 1.162 RESID 68 (I): ----- -0.801 ----- 2.192 -0.708 0.274 RESID 69 (E): ----- -0.230 ----- 2.506 0.127 -0.049 RESID 70 (M): ----- -0.740 ----- 3.178 -1.351 0.786 RESID 71 (V): ----- -0.246 ----- -0.311 0.034 0.896 RESID 72 (E): ----- 0.048 ----- 1.802 0.171 0.865 RESID 74 (K): ----- -0.164 ----- 0.158 -0.708 -0.123 RESID 75 (F): ----- 0.123 ----- -0.391 -0.077 0.109 RESID 76 (Q): ----- 0.074 ----- -0.673 -0.035 -0.683 RESID 77 (K): ----- -0.031 ----- 0.385 2.902 -0.146 RESID 78 (R): ----- -0.076 ----- -1.064 0.959 -0.413 RESID 79 (V): ----- 0.578 ----- -0.647 0.323 1.510 RESID 80 (T): ----- -0.138 ----- 1.544 -1.231 0.777 RESID 81 (D): ----- 0.259 ----- -0.347 2.559 -0.307 RESID 82 (V): ----- 1.111 ----- -1.632 0.526 0.351 RESID 83 (I): ----- -0.070 ----- -0.397 1.993 0.715 RESID 84 (I): ----- 0.670 ----- -0.844 0.203 -0.011 RESID 85 (T): ----- 0.104 ----- 2.433 -0.041 2.597 RESID 86 (H): ----- -0.090 ----- ----- -2.716 ----- RESID 87 (A): ----- -0.146 ----- 0.711 -0.579 0.334 RESID 88 (H): ----- 0.680 ----- -1.583 2.561 -1.623 RESID 89 (A): ----- -0.220 ----- 1.556 0.776 ----- RESID 90 (D): ----- -1.029 ----- 2.249 -4.840 0.322 RESID 91 (R): ----- -0.695 ----- -1.198 0.974 -1.112 RESID 92 (I): ----- -0.462 ----- 0.251 6.191 -0.237 RESID 93 (G): ----- ----- ----- 0.217 ----- 0.670 RESID 94 (G): ----- ----- ----- 0.863 ----- -0.431 RESID 95 (I): ----- 0.180 ----- 0.400 0.228 0.175 RESID 96 (K): ----- -0.147 ----- 2.901 0.083 0.715 RESID 97 (T): ----- -0.479 ----- 2.912 -1.085 -0.282 RESID 98 (L): ----- -0.420 ----- 0.924 -2.126 0.303 RESID 99 (K): ----- -0.223 ----- ----- ----- 0.041 RESID 100 (E): ----- -0.286 ----- 2.191 -0.492 0.617 RESID 101 (R): ----- -0.021 ----- -1.132 0.302 -0.177 RESID 102 (G): ----- ----- ----- 1.710 ----- 0.163 RESID 103 (I): ----- -0.715 ----- 1.619 0.421 -0.465 RESID 104 (K): ----- -0.222 ----- 1.762 0.386 -0.849 RESID 105 (A): ----- 0.033 ----- -0.962 -0.928 -0.164 RESID 106 (H): ----- 0.605 ----- -0.848 0.799 0.693 RESID 107 (S): ----- 0.100 ----- 2.852 2.249 0.452 RESID 108 (T): ----- 0.184 ----- 1.355 0.858 1.908 RESID 109 (A): ----- 0.001 ----- 1.246 -0.367 0.542 RESID 110 (L): ----- -0.038 ----- 0.962 -0.622 0.198 RESID 111 (T): ----- 0.071 ----- 0.427 -0.592 0.235 RESID 112 (A): ----- -0.596 ----- 3.527 -1.527 0.013 RESID 113 (E): ----- -0.398 ----- 1.204 -1.226 -0.131 RESID 114 (L): ----- -0.153 ----- 1.587 1.282 0.531 RESID 115 (A): ----- -0.116 ----- 1.262 0.505 0.640 RESID 116 (K): ----- 0.002 ----- 0.919 0.351 -0.076 RESID 117 (K): ----- 0.006 ----- 0.851 0.542 0.485 RESID 118 (N): ----- 0.137 ----- 0.155 0.024 0.221 RESID 119 (G): ----- ----- ----- 1.369 ----- 0.304 RESID 120 (Y): ----- 0.080 ----- 0.655 1.280 0.343 RESID 121 (E): ----- -0.087 ----- 1.293 -0.013 -0.887 RESID 122 (E): ----- -0.295 ----- 1.871 2.022 -0.354 RESID 123 (P): ----- 0.391 ----- ----- -1.796 ----- RESID 124 (L): ----- 0.004 ----- 1.917 2.046 0.463 RESID 125 (G): ----- ----- ----- 1.274 ----- -0.762 RESID 126 (D): ----- -0.275 ----- 0.976 -0.044 1.674 RESID 127 (L): ----- -0.310 ----- 1.496 -3.568 0.895 RESID 128 (Q): ----- 0.047 ----- -0.804 0.040 -0.428 RESID 129 (T): ----- 0.337 ----- 3.004 -1.024 0.296 RESID 130 (V): ----- 0.724 ----- 0.328 1.973 -0.300 RESID 131 (T): ----- 0.021 ----- ----- 0.582 0.280 RESID 132 (N): ----- 0.450 ----- 1.389 1.430 0.409 RESID 133 (L): ----- 0.217 ----- -0.867 3.251 0.750 RESID 134 (K): ----- 0.241 ----- -0.064 1.623 0.423 RESID 135 (F): ----- 0.146 ----- 0.132 3.927 0.120 RESID 136 (G): ----- ----- ----- 0.980 ----- 0.813 RESID 137 (N): ----- -0.289 ----- ----- -1.000 ----- RESID 138 (M): ----- 0.384 ----- 0.859 -1.118 0.674 RESID 139 (K): ----- 0.245 ----- ----- 0.796 -0.606 RESID 140 (V): ----- 0.246 ----- ----- 2.123 0.174 RESID 141 (E): ----- 0.553 ----- 0.212 0.923 0.400 RESID 142 (T): ----- 0.330 ----- -0.213 -1.488 1.290 RESID 143 (F): ----- 1.159 ----- -3.384 0.941 0.777 RESID 144 (Y): ----- 0.542 ----- 0.184 -0.334 0.680 RESID 145 (P): ----- -0.090 ----- 0.020 0.711 ----- RESID 146 (G): ----- ----- ----- -0.049 ----- ----- RESID 147 (K): ----- -0.321 ----- 0.300 1.108 -0.235 RESID 148 (G): ----- ----- ----- 1.231 ----- -0.211 RESID 149 (H): ----- -0.468 ----- 1.651 -2.575 -0.957 RESID 150 (T): ----- -0.014 ----- ----- 2.168 0.208 RESID 151 (E): ----- -0.816 ----- -0.195 0.857 0.828 RESID 152 (D): ----- -0.377 ----- 0.677 0.452 1.956 RESID 153 (N): ----- -0.285 ----- ----- 0.616 -1.116 RESID 154 (I): ----- 0.532 ----- 0.764 -0.294 0.136 RESID 155 (V): ----- 0.362 ----- -0.464 -0.612 0.632 RESID 156 (V): ----- 0.797 ----- -1.296 2.716 -0.119 RESID 157 (W): ----- 0.195 ----- -0.660 0.804 0.778 RESID 158 (L): ----- 0.537 ----- -0.666 -1.714 -0.334 RESID 159 (P): ----- -0.573 ----- 0.528 0.954 ----- RESID 160 (Q): ----- 0.014 ----- 0.043 -0.412 0.685 RESID 161 (Y): ----- 0.126 ----- ----- 3.456 -0.471 RESID 162 (N): ----- -0.470 ----- 0.638 -0.713 -0.521 RESID 163 (I): ----- -0.110 ----- -0.492 1.935 -0.950 RESID 164 (L): ----- -0.109 ----- -0.024 -0.642 -0.358 RESID 165 (V): ----- -0.291 ----- 0.944 -1.300 2.106 RESID 166 (G): ----- ----- ----- -0.280 ----- -0.476 RESID 167 (G): ----- ----- ----- 0.885 ----- -0.260 RESID 168 (C): ----- 0.373 ----- 0.535 1.681 -0.277 RESID 169 (L): ----- -0.190 ----- -0.738 1.741 -1.218 RESID 170 (V): ----- 0.262 ----- -1.008 3.628 0.083 RESID 171 (K): ----- ----- ----- ----- ----- 0.100 RESID 172 (S): ----- -0.216 ----- 1.342 -1.146 -0.084 RESID 173 (T): ----- -0.924 ----- 0.887 -0.720 -0.218 RESID 174 (S): ----- 0.133 ----- -0.131 1.450 -0.609 RESID 175 (A): ----- 0.128 ----- 0.714 0.208 0.083 RESID 176 (K): ----- 0.203 ----- -1.136 0.078 0.387 RESID 177 (D): ----- -0.113 ----- ----- 1.227 0.468 RESID 178 (L): ----- -0.075 ----- -0.374 0.766 -0.275 RESID 179 (G): ----- ----- ----- 0.968 ----- 0.830 RESID 180 (N): ----- -0.001 ----- 0.831 -0.813 ----- RESID 181 (V): ----- 0.231 ----- ----- -0.547 0.560 RESID 182 (A): ----- 0.035 ----- 1.653 0.035 -0.167 RESID 183 (D): ----- 0.340 ----- 0.068 1.661 -0.400 RESID 184 (A): ----- -0.281 ----- 0.594 0.734 -0.010 RESID 185 (Y): ----- -0.110 ----- -0.207 1.323 0.283 RESID 186 (V): ----- 0.102 ----- 1.833 0.274 0.363 RESID 187 (N): ----- 0.155 ----- 0.478 -0.287 0.273 RESID 188 (E): ----- -0.064 ----- 1.532 0.674 -0.273 RESID 189 (W): ----- 0.290 ----- ----- 1.768 -0.676 RESID 190 (S): ----- -0.121 ----- 1.180 -0.521 0.468 RESID 191 (T): ----- -0.162 ----- 0.711 0.017 -0.462 RESID 192 (S): ----- -0.082 ----- 1.626 -0.956 0.402 RESID 193 (I): ----- -0.157 ----- 1.798 -0.276 -0.199 RESID 194 (E): ----- 0.010 ----- 1.337 0.360 0.690 RESID 195 (N): ----- -0.144 ----- 0.799 -1.019 0.966 RESID 196 (V): ----- -0.435 ----- 2.657 -0.279 -0.218 RESID 197 (L): ----- -0.847 ----- 2.404 0.659 0.903 RESID 198 (K): ----- -0.436 ----- 0.640 0.730 0.350 RESID 199 (R): ----- -0.781 ----- 1.125 -1.814 -0.526 RESID 200 (Y): ----- 0.034 ----- -0.763 1.027 -0.529 RESID 201 (R): ----- 0.072 ----- -0.801 0.294 0.416 RESID 202 (N): ----- 0.388 ----- -1.004 1.021 0.240 RESID 203 (I): ----- -0.559 ----- 2.458 1.074 0.214 RESID 204 (N): ----- 0.537 ----- -0.385 0.351 0.248 RESID 205 (A): ----- 0.405 ----- -0.567 0.157 0.035 RESID 206 (V): ----- 0.418 ----- -0.526 -0.175 0.421 RESID 207 (V): ----- 0.013 ----- ----- 0.725 0.287 RESID 208 (P): ----- 0.160 ----- -0.572 0.129 ----- RESID 209 (G): ----- ----- ----- 2.202 ----- -1.069 RESID 210 (H): ----- -0.768 ----- 0.007 -2.100 0.268 RESID 211 (G): ----- ----- ----- -1.218 ----- 0.839 RESID 212 (E): ----- -0.293 ----- 2.583 -1.179 0.307 RESID 213 (V): ----- -0.208 ----- 0.927 0.736 -0.143 RESID 214 (G): ----- ----- ----- 0.207 ----- -0.843 RESID 215 (D): ----- 0.002 ----- -0.452 -2.157 0.609 RESID 216 (K): ----- -0.154 ----- 1.229 0.617 -0.111 RESID 217 (G): ----- ----- ----- 0.983 ----- 0.793 RESID 218 (L): ----- 0.113 ----- 2.637 -0.046 0.837 RESID 219 (L): ----- -0.144 ----- 2.761 -0.295 0.203 RESID 220 (L): ----- 0.027 ----- 0.736 -0.567 -0.625 RESID 221 (H): ----- 0.138 ----- -0.534 0.762 1.000 RESID 222 (T): ----- 0.691 ----- 3.026 0.761 -0.037 RESID 223 (L): ----- -0.048 ----- 0.589 0.177 -0.244 RESID 224 (D): ----- -0.197 ----- 1.929 -0.766 -0.127 RESID 225 (L): ----- -0.469 ----- 2.199 -0.519 -0.281 RESID 226 (L): ----- -0.488 ----- 1.176 1.115 -0.538 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 242 Average Difference: -0.054 +/- 0.454 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: 1.347 ppm Count: 201 Average Difference: -0.519 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 201 Average Difference: -0.453 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 209 Average Difference: -0.184 +/- 0.631 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.568 -0.190 RESID 3 (K): CA 56.704 56.704 55.971 0.733 RESID 3 (K): CB 33.587 33.587 33.356 0.231 RESID 4 (V): HA 4.166 4.166 3.927 0.239 RESID 4 (V): CA 62.414 62.414 63.636 -1.222 RESID 4 (V): CB 33.042 33.042 32.450 0.592 RESID 4 (V): H 8.207 8.207 8.225 -0.018 RESID 5 (E): HA 4.383 4.383 4.603 -0.220 RESID 5 (E): CA 56.474 56.474 55.308 1.166 RESID 5 (E): CB 30.900 30.900 31.294 -0.394 RESID 5 (E): H 8.496 8.496 8.632 -0.136 RESID 6 (K): HA 4.445 4.445 4.667 -0.222 RESID 6 (K): CA 56.320 56.320 55.272 1.048 RESID 6 (K): CB 33.430 33.430 33.392 0.038 RESID 6 (K): H 8.362 8.362 8.539 -0.177 RESID 7 (T): HA 4.306 4.306 4.469 -0.163 RESID 7 (T): CA 63.537 63.537 62.891 0.646 RESID 7 (T): CB 69.805 69.805 69.017 0.788 RESID 7 (T): H 8.335 8.335 8.218 0.117 RESID 8 (V): HA 5.140 5.140 4.273 0.867 RESID 8 (V): CA 61.566 61.566 63.694 -2.128 RESID 8 (V): CB 35.132 35.132 32.529 2.603 RESID 8 (V): H 8.098 8.098 7.793 0.305 RESID 9 (I): HA 4.495 4.495 4.348 0.147 RESID 9 (I): CA 60.651 60.651 60.744 -0.093 RESID 9 (I): CB 40.509 40.509 37.937 2.572 RESID 9 (I): H 9.300 9.300 9.175 0.125 RESID 10 (K): HA 5.588 5.588 5.039 0.549 RESID 10 (K): CA 54.756 54.756 54.750 0.006 RESID 10 (K): CB 37.276 37.276 33.756 3.520 RESID 10 (K): H 8.561 8.561 8.441 0.120 RESID 11 (N): HA 4.809 4.809 4.586 0.223 RESID 11 (N): CA 51.953 51.953 52.534 -0.581 RESID 11 (N): CB 37.993 37.993 38.961 -0.968 RESID 11 (N): H 8.456 8.456 8.051 0.405 RESID 12 (E): HA 4.081 4.081 3.932 0.149 RESID 12 (E): CA 60.495 60.495 59.011 1.484 RESID 12 (E): CB 29.771 29.771 29.140 0.631 RESID 12 (E): H 8.941 8.941 8.790 0.151 RESID 13 (T): HA 4.334 4.334 4.162 0.172 RESID 13 (T): CA 61.759 61.759 62.955 -1.196 RESID 13 (T): CB 69.748 69.748 69.044 0.704 RESID 13 (T): H 7.430 7.430 7.820 -0.390 RESID 14 (G): CA 46.433 46.433 45.582 0.851 RESID 14 (G): H 7.677 7.677 8.029 -0.352 RESID 15 (T): HA 4.211 4.211 4.265 -0.054 RESID 15 (T): CA 63.409 63.409 65.954 -2.545 RESID 15 (T): CB 70.287 70.287 69.614 0.673 RESID 15 (T): H 8.167 8.167 7.898 0.269 RESID 16 (I): HA 5.053 5.053 4.666 0.387 RESID 16 (I): CA 61.456 61.456 60.657 0.799 RESID 16 (I): CB 41.838 41.838 38.544 3.294 RESID 16 (I): H 7.895 7.895 8.374 -0.479 RESID 17 (S): HA 5.598 5.598 5.660 -0.062 RESID 17 (S): CA 56.590 56.590 56.205 0.385 RESID 17 (S): CB 66.972 66.972 65.909 1.063 RESID 17 (S): H 9.156 9.156 8.360 0.796 RESID 18 (I): HA 5.890 5.890 4.956 0.934 RESID 18 (I): CA 59.634 59.634 60.396 -0.762 RESID 18 (I): CB 41.010 41.010 40.538 0.472 RESID 18 (I): H 9.435 9.435 8.864 0.571 RESID 19 (S): HA 5.660 5.660 4.749 0.911 RESID 19 (S): CA 56.536 56.536 56.182 0.354 RESID 19 (S): CB 65.969 65.969 64.307 1.662 RESID 19 (S): H 9.409 9.409 8.329 1.080 RESID 20 (Q): HA 2.935 2.935 3.074 -0.139 RESID 20 (Q): CA 58.551 58.551 55.597 2.954 RESID 20 (Q): CB 29.128 29.128 27.246 1.882 RESID 20 (Q): H 8.327 8.327 8.516 -0.189 RESID 21 (L): HA 4.499 4.499 3.913 0.586 RESID 21 (L): CA 56.534 56.534 56.806 -0.272 RESID 21 (L): CB 42.997 42.997 42.205 0.792 RESID 21 (L): H 8.612 8.612 8.367 0.245 RESID 22 (N): HA 4.477 4.477 4.609 -0.132 RESID 22 (N): CA 52.628 52.628 52.769 -0.141 RESID 22 (N): CB 39.604 39.604 39.567 0.037 RESID 22 (N): H 8.268 8.268 7.359 0.909 RESID 23 (K): HA 3.970 3.970 4.705 -0.735 RESID 23 (K): CA 60.344 60.344 56.481 3.863 RESID 23 (K): CB 32.608 32.608 33.802 -1.194 RESID 24 (N): HA 5.211 5.211 4.941 0.270 RESID 24 (N): CA 54.380 54.380 53.109 1.271 RESID 24 (N): CB 40.912 40.912 41.722 -0.810 RESID 24 (N): H 8.328 8.328 7.897 0.431 RESID 25 (V): HA 4.871 4.871 5.300 -0.429 RESID 25 (V): CA 62.870 62.870 61.503 1.367 RESID 25 (V): CB 34.073 34.073 34.728 -0.655 RESID 25 (V): H 7.644 7.644 7.620 0.024 RESID 26 (W): HA 5.368 5.368 5.466 -0.098 RESID 26 (W): CA 55.723 55.723 55.453 0.270 RESID 26 (W): CB 31.218 31.218 33.150 -1.932 RESID 26 (W): H 9.500 9.500 9.372 0.128 RESID 27 (V): HA 4.840 4.840 4.614 0.226 RESID 27 (V): CA 61.989 61.989 61.787 0.202 RESID 27 (V): CB 34.414 34.414 32.736 1.678 RESID 27 (V): H 9.973 9.973 8.643 1.330 RESID 28 (H): HA 5.788 5.788 5.051 0.737 RESID 28 (H): CA 53.915 53.915 54.870 -0.955 RESID 28 (H): CB 33.116 33.116 29.967 3.149 RESID 28 (H): H 8.488 8.488 8.623 -0.135 RESID 29 (T): HA 6.038 6.038 4.711 1.327 RESID 29 (T): CA 61.685 61.685 61.797 -0.112 RESID 29 (T): CB 73.018 73.018 69.792 3.226 RESID 29 (T): H 9.423 9.423 8.998 0.425 RESID 30 (E): HA 6.036 6.036 4.669 1.367 RESID 30 (E): CA 54.886 54.886 55.721 -0.835 RESID 30 (E): CB 34.190 34.190 31.184 3.006 RESID 30 (E): H 9.119 9.119 8.518 0.601 RESID 31 (L): HA 4.692 4.692 4.518 0.174 RESID 31 (L): CB 43.142 43.142 41.983 1.159 RESID 31 (L): H 8.889 8.889 8.134 0.755 RESID 32 (G): CA 43.240 43.240 44.345 -1.105 RESID 32 (G): H 8.195 8.195 8.751 -0.556 RESID 33 (S): HA 4.806 4.806 4.478 0.328 RESID 33 (S): CA 57.066 57.066 57.576 -0.510 RESID 33 (S): CB 64.237 64.237 64.532 -0.296 RESID 33 (S): H 7.508 7.508 7.373 0.135 RESID 34 (F): HA 4.717 4.717 4.568 0.149 RESID 34 (F): CB 41.266 41.266 38.249 3.017 RESID 34 (F): H 8.610 8.610 8.946 -0.336 RESID 35 (N): HA 4.315 4.315 4.469 -0.154 RESID 35 (N): CA 54.093 54.093 54.343 -0.250 RESID 35 (N): CB 37.913 37.913 38.031 -0.118 RESID 36 (G): CA 45.698 45.698 44.846 0.852 RESID 36 (G): H 8.419 8.419 8.159 0.260 RESID 37 (E): HA 4.569 4.569 4.511 0.058 RESID 37 (E): CA 54.899 54.899 54.595 0.304 RESID 37 (E): CB 32.441 32.441 30.532 1.909 RESID 37 (E): H 7.712 7.712 7.635 0.077 RESID 38 (A): HA 4.840 4.840 4.093 0.747 RESID 38 (A): CA 51.615 51.615 52.967 -1.351 RESID 38 (A): CB 19.302 19.302 19.258 0.044 RESID 38 (A): H 8.450 8.450 8.832 -0.382 RESID 39 (V): HA 4.773 4.773 4.401 0.372 RESID 39 (V): CA 59.242 59.242 59.285 -0.043 RESID 39 (V): CB 35.111 35.111 32.195 2.916 RESID 39 (V): H 8.557 8.557 8.124 0.433 RESID 40 (P): HA 5.589 5.589 4.906 0.683 RESID 40 (P): CA 62.680 62.680 62.808 -0.128 RESID 40 (P): CB 32.615 32.615 31.393 1.222 RESID 41 (S): HA 4.712 4.712 5.101 -0.389 RESID 41 (S): CB 64.367 64.367 64.145 0.222 RESID 41 (S): H 8.732 8.732 9.009 -0.277 RESID 42 (N): HA 6.349 6.349 4.586 1.763 RESID 42 (N): CA 51.326 51.326 52.527 -1.201 RESID 42 (N): CB 42.706 42.706 39.147 3.559 RESID 42 (N): H 8.725 8.725 8.047 0.678 RESID 43 (G): CA 44.288 44.288 44.816 -0.528 RESID 43 (G): H 8.642 8.642 7.943 0.699 RESID 44 (L): HA 5.740 5.740 5.058 0.682 RESID 44 (L): CA 53.296 53.296 55.460 -2.164 RESID 44 (L): CB 49.798 49.798 46.521 3.277 RESID 44 (L): H 9.024 9.024 7.982 1.042 RESID 45 (V): HA 4.545 4.545 4.866 -0.321 RESID 45 (V): CA 62.444 62.444 60.514 1.930 RESID 45 (V): CB 34.499 34.499 32.333 2.166 RESID 45 (V): H 10.013 10.013 8.841 1.172 RESID 46 (L): HA 5.130 5.130 4.690 0.440 RESID 46 (L): CA 53.133 53.133 53.826 -0.693 RESID 46 (L): CB 42.455 42.455 42.397 0.058 RESID 46 (L): H 9.523 9.523 8.903 0.620 RESID 47 (N): HA 4.682 4.682 4.904 -0.222 RESID 47 (N): CB 38.256 38.256 38.636 -0.380 RESID 47 (N): H 8.831 8.831 8.527 0.304 RESID 48 (T): HA 5.189 5.189 4.750 0.439 RESID 48 (T): CA 60.329 60.329 60.659 -0.330 RESID 48 (T): CB 72.150 72.150 72.124 0.026 RESID 48 (T): H 7.352 7.352 7.727 -0.375 RESID 49 (S): HA 4.292 4.292 4.554 -0.262 RESID 49 (S): CA 60.533 60.533 59.142 1.391 RESID 49 (S): CB 63.182 63.182 63.517 -0.335 RESID 50 (K): HA 4.700 4.700 4.367 0.333 RESID 50 (K): CB 33.619 33.619 33.209 0.410 RESID 50 (K): H 8.127 8.127 7.963 0.164 RESID 51 (G): CA 44.806 44.806 44.697 0.109 RESID 51 (G): H 7.289 7.289 7.587 -0.298 RESID 52 (L): HA 5.190 5.190 4.512 0.678 RESID 52 (L): CA 53.896 53.896 55.441 -1.545 RESID 52 (L): CB 44.343 44.343 43.387 0.956 RESID 52 (L): H 8.998 8.998 8.055 0.943 RESID 53 (V): HA 4.860 4.860 4.906 -0.046 RESID 53 (V): CA 60.094 60.094 60.483 -0.389 RESID 53 (V): CB 34.861 34.861 34.955 -0.093 RESID 53 (V): H 8.591 8.591 7.633 0.958 RESID 54 (L): HA 5.647 5.647 5.094 0.553 RESID 54 (L): CA 52.868 52.868 53.779 -0.911 RESID 54 (L): CB 44.037 44.037 45.120 -1.083 RESID 54 (L): H 8.559 8.559 7.789 0.770 RESID 55 (V): HA 4.390 4.390 4.016 0.374 RESID 55 (V): CA 64.281 64.281 63.487 0.794 RESID 55 (V): CB 31.585 31.585 31.392 0.193 RESID 55 (V): H 9.341 9.341 8.727 0.614 RESID 56 (D): HA 4.675 4.675 4.218 0.457 RESID 56 (D): CB 41.731 41.731 40.931 0.800 RESID 56 (D): H 9.284 9.284 8.640 0.644 RESID 57 (S): HA 4.371 4.371 4.473 -0.102 RESID 57 (S): CA 55.374 55.374 58.709 -3.335 RESID 57 (S): CB 66.187 66.187 65.017 1.170 RESID 57 (S): H 8.251 8.251 8.073 0.178 RESID 58 (S): HA 4.428 4.428 4.456 -0.028 RESID 58 (S): CA 57.504 57.504 56.690 0.814 RESID 58 (S): CB 64.244 64.244 64.523 -0.279 RESID 58 (S): H 7.545 7.545 8.067 -0.522 RESID 59 (W): HA 4.227 4.227 4.638 -0.411 RESID 59 (W): CA 58.791 58.791 59.523 -0.732 RESID 59 (W): CB 31.680 31.680 29.927 1.753 RESID 59 (W): H 7.561 7.561 8.682 -1.121 RESID 60 (D): HA 4.608 4.608 5.051 -0.443 RESID 60 (D): CA 52.786 52.786 52.672 0.114 RESID 60 (D): CB 42.867 42.867 44.143 -1.276 RESID 60 (D): H 7.319 7.319 7.939 -0.620 RESID 61 (D): HA 4.582 4.582 4.246 0.336 RESID 61 (D): CA 59.300 59.300 57.825 1.475 RESID 61 (D): CB 42.475 42.475 40.663 1.812 RESID 61 (D): H 8.803 8.803 8.951 -0.148 RESID 62 (K): HA 4.081 4.081 4.084 -0.003 RESID 62 (K): CA 60.465 60.465 59.098 1.367 RESID 62 (K): CB 32.361 32.361 32.085 0.276 RESID 62 (K): H 8.179 8.179 8.377 -0.198 RESID 63 (L): HA 4.210 4.210 4.122 0.088 RESID 63 (L): CA 58.014 58.014 57.375 0.639 RESID 63 (L): CB 44.077 44.077 41.847 2.230 RESID 63 (L): H 9.535 9.535 7.577 1.958 RESID 64 (T): HA 4.248 4.248 3.928 0.320 RESID 64 (T): CA 67.957 67.957 66.105 1.852 RESID 64 (T): CB 68.699 68.699 68.475 0.224 RESID 64 (T): H 7.692 7.692 8.263 -0.571 RESID 65 (K): HA 3.676 3.676 3.859 -0.183 RESID 65 (K): CA 61.286 61.286 60.359 0.927 RESID 65 (K): CB 32.666 32.666 32.256 0.410 RESID 65 (K): H 8.615 8.615 8.128 0.487 RESID 66 (E): HA 4.041 4.041 4.127 -0.086 RESID 66 (E): CB 29.628 29.628 29.013 0.615 RESID 66 (E): H 7.586 7.586 8.044 -0.458 RESID 67 (L): HA 4.026 4.026 4.315 -0.289 RESID 67 (L): CA 58.784 58.784 56.553 2.231 RESID 67 (L): CB 41.948 41.948 42.943 -0.995 RESID 67 (L): H 8.454 8.454 7.459 0.995 RESID 68 (I): HA 3.426 3.426 4.201 -0.775 RESID 68 (I): CA 65.687 65.687 63.590 2.096 RESID 68 (I): CB 37.808 37.808 38.478 -0.671 RESID 68 (I): H 8.314 8.314 7.920 0.394 RESID 69 (E): HA 4.041 4.041 4.262 -0.221 RESID 69 (E): CA 60.105 60.105 57.904 2.201 RESID 69 (E): CB 29.366 29.366 29.240 0.126 RESID 69 (E): H 8.324 8.324 8.308 0.016 RESID 70 (M): HA 4.040 4.040 4.799 -0.759 RESID 70 (M): CA 60.006 60.006 57.444 2.562 RESID 70 (M): CB 34.116 34.116 35.318 -1.202 RESID 70 (M): H 8.369 8.369 7.659 0.710 RESID 71 (V): HA 3.993 3.993 4.242 -0.249 RESID 71 (V): CA 65.626 65.626 65.932 -0.306 RESID 71 (V): CB 31.191 31.191 31.087 0.104 RESID 71 (V): H 8.440 8.440 7.559 0.881 RESID 72 (E): HA 4.503 4.503 4.443 0.060 RESID 72 (E): CA 60.433 60.433 58.192 2.241 RESID 72 (E): CB 29.017 29.017 29.032 -0.014 RESID 72 (E): H 8.811 8.811 7.961 0.850 RESID 74 (K): HA 3.922 3.922 4.081 -0.159 RESID 74 (K): CA 58.588 58.588 58.430 0.158 RESID 74 (K): CB 31.709 31.709 32.508 -0.799 RESID 74 (K): H 7.687 7.687 7.811 -0.124 RESID 75 (F): HA 4.440 4.440 4.404 0.036 RESID 75 (F): CA 58.772 58.772 58.761 0.011 RESID 75 (F): CB 39.379 39.379 39.680 -0.301 RESID 75 (F): H 8.127 8.127 7.974 0.153 RESID 76 (Q): HA 3.957 3.957 3.886 0.071 RESID 76 (Q): CA 56.795 56.795 57.486 -0.692 RESID 76 (Q): CB 26.072 26.072 26.119 -0.046 RESID 76 (Q): H 7.769 7.769 8.453 -0.684 RESID 77 (K): HA 4.574 4.574 4.635 -0.061 RESID 77 (K): CA 54.931 54.931 54.427 0.504 RESID 77 (K): CB 37.867 37.867 34.923 2.944 RESID 77 (K): H 7.503 7.503 7.636 -0.133 RESID 78 (R): HA 4.524 4.524 4.589 -0.065 RESID 78 (R): CA 54.593 54.593 55.377 -0.784 RESID 78 (R): CB 31.957 31.957 31.168 0.789 RESID 78 (R): H 8.090 8.090 8.517 -0.427 RESID 79 (V): HA 4.552 4.552 4.099 0.453 RESID 79 (V): CA 62.491 62.491 62.862 -0.371 RESID 79 (V): CB 31.697 31.697 30.848 0.849 RESID 79 (V): H 10.154 10.154 8.638 1.516 RESID 80 (T): HA 4.604 4.604 4.765 -0.161 RESID 80 (T): CA 62.781 62.781 61.188 1.593 RESID 80 (T): CB 69.455 69.455 70.506 -1.051 RESID 80 (T): H 9.008 9.008 8.220 0.788 RESID 81 (D): HA 5.777 5.777 5.463 0.314 RESID 81 (D): CA 53.369 53.369 53.836 -0.467 RESID 81 (D): CB 47.963 47.963 45.674 2.289 RESID 81 (D): H 7.196 7.196 7.516 -0.320 RESID 82 (V): HA 5.518 5.518 4.320 1.198 RESID 82 (V): CA 59.651 59.651 61.267 -1.616 RESID 82 (V): CB 36.546 36.546 36.253 0.293 RESID 82 (V): H 9.421 9.421 9.151 0.270 RESID 83 (I): HA 4.460 4.460 4.547 -0.087 RESID 83 (I): CA 61.120 61.120 61.418 -0.298 RESID 83 (I): CB 40.865 40.865 38.842 2.023 RESID 83 (I): H 8.866 8.866 8.045 0.821 RESID 84 (I): HA 5.032 5.032 4.343 0.689 RESID 84 (I): CA 58.584 58.584 59.069 -0.485 RESID 84 (I): CB 37.842 37.842 37.798 0.044 RESID 84 (I): H 8.715 8.715 8.811 -0.096 RESID 85 (T): HA 4.403 4.403 4.306 0.097 RESID 85 (T): CA 64.356 64.356 62.007 2.349 RESID 85 (T): CB 69.979 69.979 70.242 -0.263 RESID 85 (T): H 11.063 11.063 8.481 2.582 RESID 86 (H): HA 4.702 4.702 4.777 -0.075 RESID 86 (H): CB 28.009 28.009 30.502 -2.493 RESID 87 (A): HA 4.349 4.349 4.521 -0.172 RESID 87 (A): CA 51.960 51.960 51.349 0.611 RESID 87 (A): CB 17.679 17.679 18.378 -0.699 RESID 87 (A): H 8.799 8.799 8.574 0.225 RESID 88 (H): HA 5.411 5.411 4.692 0.719 RESID 88 (H): CA 52.906 52.906 55.135 -2.229 RESID 88 (H): CB 36.401 36.401 34.127 2.274 RESID 88 (H): H 6.125 6.125 7.993 -1.868 RESID 89 (A): HA 3.785 3.785 4.027 -0.242 RESID 89 (A): CA 56.391 56.391 54.984 1.407 RESID 89 (A): CB 20.186 20.186 19.241 0.945 RESID 90 (D): HA 2.755 2.755 3.767 -1.012 RESID 90 (D): CA 56.120 56.120 54.034 2.086 RESID 90 (D): CB 34.965 34.965 40.058 -5.093 RESID 90 (D): H 8.595 8.595 8.471 0.124 RESID 91 (R): HA 3.955 3.955 4.573 -0.618 RESID 91 (R): CA 54.973 54.973 56.084 -1.111 RESID 91 (R): CB 33.670 33.670 32.739 0.931 RESID 91 (R): H 6.699 6.699 7.868 -1.169 RESID 92 (I): HA 3.946 3.946 4.395 -0.449 RESID 92 (I): CA 61.175 61.175 60.842 0.333 RESID 92 (I): CB 42.947 42.947 36.629 6.318 RESID 92 (I): H 7.609 7.609 7.895 -0.286 RESID 93 (G): CA 47.620 47.620 47.401 0.219 RESID 93 (G): H 8.290 8.290 7.640 0.650 RESID 94 (G): CA 44.662 44.662 44.100 0.562 RESID 94 (G): H 7.264 7.264 7.781 -0.517 RESID 95 (I): HA 3.922 3.922 3.703 0.219 RESID 95 (I): CA 64.048 64.048 63.423 0.625 RESID 95 (I): CB 38.544 38.544 38.328 0.216 RESID 95 (I): H 8.144 8.144 7.963 0.181 RESID 96 (K): HA 3.937 3.937 4.089 -0.152 RESID 96 (K): CA 61.586 61.586 58.827 2.759 RESID 96 (K): CB 31.783 31.783 31.822 -0.039 RESID 96 (K): H 9.235 9.235 8.511 0.724 RESID 97 (T): HA 3.836 3.836 4.406 -0.570 RESID 97 (T): CA 67.649 67.649 64.186 3.463 RESID 97 (T): CB 68.340 68.340 69.314 -0.974 RESID 97 (T): H 7.922 7.922 8.091 -0.169 RESID 98 (L): HA 3.797 3.797 4.170 -0.373 RESID 98 (L): CA 58.337 58.337 57.552 0.785 RESID 98 (L): CB 39.572 39.572 41.389 -1.817 RESID 98 (L): H 7.707 7.707 7.366 0.341 RESID 99 (K): HA 4.090 4.090 4.284 -0.194 RESID 99 (K): H 8.288 8.288 8.159 0.129 RESID 100 (E): HA 4.091 4.091 4.414 -0.323 RESID 100 (E): CA 59.684 59.684 57.123 2.561 RESID 100 (E): CB 29.818 29.818 30.183 -0.364 RESID 100 (E): H 8.482 8.482 7.635 0.847 RESID 101 (R): HA 4.413 4.413 4.208 0.205 RESID 101 (R): CA 55.872 55.872 57.686 -1.814 RESID 101 (R): CB 31.812 31.812 31.139 0.673 RESID 101 (R): H 7.492 7.492 7.821 -0.329 RESID 102 (G): CA 46.580 46.580 44.679 1.901 RESID 102 (G): H 7.870 7.870 7.762 0.108 RESID 103 (I): HA 3.591 3.591 4.273 -0.682 RESID 103 (I): CA 61.687 61.687 60.204 1.483 RESID 103 (I): CB 38.605 38.605 38.562 0.043 RESID 103 (I): H 8.077 8.077 8.492 -0.415 RESID 104 (K): HA 3.982 3.982 4.215 -0.233 RESID 104 (K): CA 57.339 57.339 55.531 1.808 RESID 104 (K): CB 33.325 33.325 33.221 0.104 RESID 104 (K): H 7.430 7.430 8.259 -0.829 RESID 105 (A): HA 4.940 4.940 4.960 -0.020 RESID 105 (A): CA 49.531 49.531 50.346 -0.815 RESID 105 (A): CB 18.313 18.313 19.379 -1.066 RESID 105 (A): H 8.607 8.607 8.778 -0.171 RESID 106 (H): HA 5.099 5.099 4.594 0.505 RESID 106 (H): CA 56.337 56.337 56.999 -0.662 RESID 106 (H): CB 29.845 29.845 29.394 0.451 RESID 106 (H): H 9.275 9.275 8.780 0.495 RESID 107 (S): HA 4.984 4.984 4.803 0.181 RESID 107 (S): CA 58.758 58.758 56.557 2.201 RESID 107 (S): CB 67.454 67.454 65.414 2.040 RESID 107 (S): H 8.499 8.499 8.181 0.318 RESID 108 (T): HA 4.884 4.884 4.665 0.219 RESID 108 (T): CA 62.078 62.078 61.132 0.946 RESID 108 (T): CB 70.692 70.692 70.273 0.419 RESID 108 (T): H 10.133 10.133 8.218 1.915 RESID 109 (A): HA 4.142 4.142 4.137 0.005 RESID 109 (A): CA 56.112 56.112 54.713 1.399 RESID 109 (A): CB 18.161 18.161 18.536 -0.375 RESID 109 (A): H 9.023 9.023 8.348 0.675 RESID 110 (L): HA 4.214 4.214 4.270 -0.056 RESID 110 (L): CA 58.030 58.030 57.089 0.941 RESID 110 (L): CB 41.126 41.126 41.931 -0.805 RESID 110 (L): H 8.186 8.186 8.044 0.142 RESID 111 (T): HA 4.072 4.072 3.966 0.106 RESID 111 (T): CA 66.640 66.640 66.193 0.447 RESID 111 (T): CB 67.838 67.838 68.279 -0.441 RESID 111 (T): H 8.100 8.100 7.786 0.314 RESID 112 (A): HA 3.830 3.830 4.402 -0.572 RESID 112 (A): CA 56.145 56.145 52.660 3.486 RESID 112 (A): CB 17.510 17.510 18.970 -1.460 RESID 112 (A): H 7.431 7.431 7.376 0.055 RESID 113 (E): HA 4.080 4.080 4.408 -0.328 RESID 113 (E): CA 59.571 59.571 58.574 0.997 RESID 113 (E): CB 29.823 29.823 30.820 -0.997 RESID 113 (E): H 7.959 7.959 8.007 -0.048 RESID 114 (L): HA 4.059 4.059 4.201 -0.142 RESID 114 (L): CA 58.025 58.025 57.158 0.867 RESID 114 (L): CB 41.384 41.384 40.070 1.314 RESID 114 (L): H 8.502 8.502 7.952 0.550 RESID 115 (A): HA 4.081 4.081 4.171 -0.090 RESID 115 (A): CA 56.410 56.410 55.166 1.244 RESID 115 (A): CB 18.856 18.856 18.317 0.539 RESID 115 (A): H 8.825 8.825 8.180 0.645 RESID 116 (K): HA 4.341 4.341 4.337 0.004 RESID 116 (K): CA 59.528 59.528 58.418 1.110 RESID 116 (K): CB 32.562 32.562 32.222 0.340 RESID 116 (K): H 7.623 7.623 7.747 -0.124 RESID 117 (K): HA 4.093 4.093 4.085 0.008 RESID 117 (K): CA 59.476 59.476 58.715 0.761 RESID 117 (K): CB 32.736 32.736 32.017 0.719 RESID 117 (K): H 8.064 8.064 7.624 0.440 RESID 118 (N): HA 4.885 4.885 4.730 0.155 RESID 118 (N): CA 53.574 53.574 53.508 0.066 RESID 118 (N): CB 39.801 39.801 39.797 0.004 RESID 118 (N): H 7.952 7.952 7.788 0.164 RESID 119 (G): CA 46.203 46.203 44.766 1.437 RESID 119 (G): H 7.761 7.761 7.563 0.198 RESID 120 (Y): HA 4.813 4.813 4.738 0.075 RESID 120 (Y): CA 57.818 57.818 57.441 0.377 RESID 120 (Y): CB 40.701 40.701 39.407 1.294 RESID 120 (Y): H 8.246 8.246 7.946 0.300 RESID 121 (E): HA 4.141 4.141 4.271 -0.130 RESID 121 (E): CA 57.223 57.223 56.003 1.220 RESID 121 (E): CB 30.552 30.552 30.672 -0.120 RESID 121 (E): H 7.984 7.984 8.851 -0.867 RESID 122 (E): HA 4.383 4.383 4.685 -0.302 RESID 122 (E): CA 55.488 55.488 53.712 1.776 RESID 122 (E): CB 31.831 31.831 29.732 2.099 RESID 122 (E): H 8.252 8.252 8.598 -0.346 RESID 123 (P): HA 4.736 4.736 4.358 0.378 RESID 123 (P): CB 31.276 31.276 32.909 -1.633 RESID 124 (L): HA 3.992 3.992 3.986 0.006 RESID 124 (L): CA 58.045 58.045 56.154 1.891 RESID 124 (L): CB 44.224 44.224 42.231 1.993 RESID 124 (L): H 8.782 8.782 8.384 0.398 RESID 125 (G): CA 47.343 47.343 46.107 1.236 RESID 125 (G): H 7.380 7.380 8.108 -0.728 RESID 126 (D): HA 4.453 4.453 4.740 -0.287 RESID 126 (D): CA 54.623 54.623 53.458 1.165 RESID 126 (D): CB 40.482 40.482 40.569 -0.087 RESID 126 (D): H 9.730 9.730 7.987 1.743 RESID 127 (L): HA 4.394 4.394 4.715 -0.321 RESID 127 (L): CA 54.980 54.980 53.296 1.684 RESID 127 (L): CB 41.331 41.331 44.947 -3.616 RESID 127 (L): H 8.495 8.495 7.574 0.921 RESID 128 (Q): HA 4.523 4.523 4.579 -0.056 RESID 128 (Q): CA 54.631 54.631 55.435 -0.804 RESID 128 (Q): CB 29.933 29.933 29.920 0.013 RESID 128 (Q): H 7.918 7.918 8.525 -0.607 RESID 129 (T): HA 4.411 4.411 4.126 0.285 RESID 129 (T): CA 68.993 68.993 66.854 2.139 RESID 129 (T): CB 67.810 67.810 68.728 -0.918 RESID 129 (T): H 8.406 8.406 8.203 0.203 RESID 130 (V): HA 5.127 5.127 4.374 0.753 RESID 130 (V): CA 62.323 62.323 61.490 0.833 RESID 130 (V): CB 34.776 34.776 32.918 1.858 RESID 130 (V): H 7.544 7.544 7.873 -0.329 RESID 131 (T): HA 4.699 4.699 4.694 0.005 RESID 131 (T): CB 71.610 71.610 70.459 1.151 RESID 131 (T): H 8.658 8.658 7.856 0.802 RESID 132 (N): HA 5.386 5.386 4.856 0.530 RESID 132 (N): CA 53.824 53.824 52.795 1.029 RESID 132 (N): CB 41.101 41.101 40.374 0.727 RESID 132 (N): H 8.973 8.973 8.501 0.472 RESID 133 (L): HA 4.505 4.505 4.553 -0.048 RESID 133 (L): CA 53.926 53.926 53.367 0.559 RESID 133 (L): CB 45.807 45.807 44.628 1.179 RESID 133 (L): H 9.203 9.203 8.686 0.517 RESID 134 (K): HA 4.791 4.791 4.445 0.346 RESID 134 (K): CA 55.768 55.768 55.589 0.179 RESID 134 (K): CB 35.159 35.159 34.666 0.493 RESID 134 (K): H 8.014 8.014 7.927 0.087 RESID 135 (F): HA 4.815 4.815 4.792 0.023 RESID 135 (F): CA 55.734 55.734 56.425 -0.690 RESID 135 (F): CB 41.083 41.083 39.630 1.452 RESID 135 (F): H 8.700 8.700 8.471 0.229 RESID 136 (G): CA 47.889 47.889 45.182 2.707 RESID 136 (G): H 8.844 8.844 8.315 0.529 RESID 137 (N): HA 4.710 4.710 4.394 0.316 RESID 137 (N): CB 38.567 38.567 38.419 0.148 RESID 138 (M): HA 5.112 5.112 4.703 0.409 RESID 138 (M): CA 55.276 55.276 54.094 1.182 RESID 138 (M): CB 34.375 34.375 33.595 0.780 RESID 138 (M): H 8.281 8.281 7.816 0.465 RESID 139 (K): HA 4.757 4.757 4.717 0.040 RESID 139 (K): CB 35.153 35.153 33.097 2.056 RESID 139 (K): H 7.912 7.912 8.484 -0.572 RESID 140 (V): HA 4.673 4.673 4.560 0.113 RESID 140 (V): CB 36.675 36.675 34.293 2.382 RESID 140 (V): H 8.641 8.641 8.362 0.279 RESID 141 (E): HA 5.797 5.797 5.308 0.489 RESID 141 (E): CA 54.443 54.443 54.269 0.174 RESID 141 (E): CB 34.480 34.480 33.354 1.126 RESID 141 (E): H 9.505 9.505 9.062 0.443 RESID 142 (T): HA 5.456 5.456 4.883 0.573 RESID 142 (T): CA 60.767 60.767 61.059 -0.292 RESID 142 (T): CB 69.189 69.189 70.505 -1.316 RESID 142 (T): H 9.574 9.574 8.165 1.409 RESID 143 (F): HA 6.015 6.015 4.834 1.181 RESID 143 (F): CA 54.928 54.928 58.186 -3.258 RESID 143 (F): CB 43.210 43.210 41.736 1.474 RESID 143 (F): H 8.716 8.716 8.481 0.235 RESID 144 (Y): HA 5.259 5.259 4.738 0.521 RESID 144 (Y): CA 53.578 53.578 53.074 0.504 RESID 144 (Y): CB 38.782 38.782 38.735 0.047 RESID 144 (Y): H 8.822 8.822 8.172 0.650 RESID 145 (P): HA 3.721 3.721 3.841 -0.120 RESID 145 (P): CA 62.689 62.689 62.765 -0.076 RESID 145 (P): CB 32.733 32.733 32.101 0.632 RESID 146 (G): CA 43.650 43.650 43.889 -0.239 RESID 147 (K): HA 4.046 4.046 4.405 -0.359 RESID 147 (K): CA 56.338 56.338 56.011 0.327 RESID 147 (K): CB 34.464 34.464 33.411 1.053 RESID 147 (K): H 7.888 7.888 8.080 -0.192 RESID 148 (G): CA 47.784 47.784 46.449 1.335 RESID 148 (G): H 7.902 7.902 8.140 -0.238 RESID 149 (H): HA 3.054 3.054 3.397 -0.343 RESID 149 (H): CA 59.464 59.464 57.762 1.702 RESID 149 (H): CB 27.613 27.613 30.607 -2.994 RESID 149 (H): H 6.713 6.713 7.596 -0.883 RESID 150 (T): HA 4.663 4.663 4.594 0.069 RESID 150 (T): CB 73.401 73.401 72.045 1.356 RESID 150 (T): H 7.394 7.394 7.006 0.388 RESID 151 (E): HA 3.529 3.529 4.380 -0.851 RESID 151 (E): CA 58.556 58.556 57.689 0.867 RESID 151 (E): CB 30.848 30.848 30.085 0.763 RESID 151 (E): H 9.758 9.758 8.875 0.883 RESID 152 (D): HA 4.467 4.467 4.776 -0.309 RESID 152 (D): CA 53.927 53.927 53.370 0.556 RESID 152 (D): CB 42.095 42.095 42.493 -0.398 RESID 152 (D): H 9.582 9.582 7.662 1.920 RESID 153 (N): HA 4.685 4.685 4.972 -0.287 RESID 153 (N): CB 39.479 39.479 38.882 0.597 RESID 153 (N): H 6.489 6.489 7.659 -1.170 RESID 154 (I): HA 5.409 5.409 5.017 0.392 RESID 154 (I): CA 60.070 60.070 59.307 0.763 RESID 154 (I): CB 42.288 42.288 42.593 -0.305 RESID 154 (I): H 8.274 8.274 8.107 0.167 RESID 155 (V): HA 5.109 5.109 4.797 0.312 RESID 155 (V): CA 59.161 59.161 60.608 -1.447 RESID 155 (V): CB 33.993 33.993 34.688 -0.695 RESID 155 (V): H 9.170 9.170 8.558 0.612 RESID 156 (V): HA 5.128 5.128 4.203 0.925 RESID 156 (V): CA 61.281 61.281 62.822 -1.541 RESID 156 (V): CB 35.034 35.034 32.767 2.267 RESID 156 (V): H 7.945 7.945 8.099 -0.154 RESID 157 (W): HA 5.538 5.538 5.341 0.197 RESID 157 (W): CA 54.631 54.631 55.413 -0.782 RESID 157 (W): CB 34.499 34.499 33.620 0.879 RESID 157 (W): H 10.210 10.210 9.330 0.880 RESID 158 (L): HA 5.175 5.175 4.695 0.480 RESID 158 (L): CA 50.707 50.707 51.253 -0.546 RESID 158 (L): CB 41.517 41.517 43.580 -2.063 RESID 158 (L): H 7.972 7.972 8.352 -0.380 RESID 159 (P): HA 3.677 3.677 4.128 -0.451 RESID 159 (P): CA 64.344 64.344 63.698 0.646 RESID 159 (P): CB 32.898 32.898 31.860 1.038 RESID 160 (Q): HA 3.935 3.935 3.889 0.046 RESID 160 (Q): CA 57.495 57.495 57.140 0.355 RESID 160 (Q): CB 28.617 28.617 28.808 -0.191 RESID 160 (Q): H 8.800 8.800 8.146 0.654 RESID 161 (Y): HA 4.698 4.698 4.561 0.137 RESID 161 (Y): CB 42.442 42.442 39.004 3.438 RESID 161 (Y): H 6.788 6.788 7.271 -0.483 RESID 162 (N): HA 3.369 3.369 3.707 -0.338 RESID 162 (N): CA 55.070 55.070 54.394 0.676 RESID 162 (N): CB 36.210 36.210 37.133 -0.923 RESID 162 (N): H 7.515 7.515 8.023 -0.508 RESID 163 (I): HA 4.525 4.525 4.531 -0.006 RESID 163 (I): CA 60.702 60.702 61.181 -0.479 RESID 163 (I): CB 41.734 41.734 39.263 2.471 RESID 163 (I): H 6.222 6.222 7.273 -1.051 RESID 164 (L): HA 5.318 5.318 5.558 -0.240 RESID 164 (L): CA 52.946 52.946 52.993 -0.047 RESID 164 (L): CB 46.438 46.438 46.883 -0.445 RESID 164 (L): H 8.891 8.891 9.207 -0.316 RESID 165 (V): HA 4.307 4.307 4.712 -0.405 RESID 165 (V): CA 62.304 62.304 61.274 1.030 RESID 165 (V): CB 30.070 30.070 31.226 -1.155 RESID 165 (V): H 10.410 10.410 9.046 1.364 RESID 166 (G): CA 46.043 46.043 46.111 -0.069 RESID 166 (G): H 8.498 8.498 8.804 -0.306 RESID 167 (G): CA 45.572 45.572 44.619 0.953 RESID 167 (G): H 7.850 7.850 7.849 0.001 RESID 168 (C): HA 4.390 4.390 4.104 0.286 RESID 168 (C): CA 62.028 62.028 62.323 -0.295 RESID 168 (C): CB 27.570 27.570 25.687 1.883 RESID 168 (C): H 8.294 8.294 8.668 -0.374 RESID 169 (L): HA 3.938 3.938 4.530 -0.592 RESID 169 (L): CA 56.617 56.617 57.701 -1.084 RESID 169 (L): CB 44.233 44.233 42.646 1.587 RESID 169 (L): H 6.691 6.691 8.121 -1.430 RESID 170 (V): HA 4.458 4.458 4.476 -0.018 RESID 170 (V): CA 60.979 60.979 60.685 0.294 RESID 170 (V): CB 34.100 34.100 31.564 2.536 RESID 170 (V): H 7.590 7.590 7.820 -0.230 RESID 171 (K): H 8.497 8.497 8.667 -0.170 RESID 172 (S): HA 4.545 4.545 4.703 -0.158 RESID 172 (S): CA 58.000 58.000 56.862 1.138 RESID 172 (S): CB 64.511 64.511 65.601 -1.090 RESID 172 (S): H 8.291 8.291 8.304 -0.013 RESID 173 (T): HA 3.161 3.161 4.273 -1.112 RESID 173 (T): CA 65.228 65.228 65.868 -0.640 RESID 173 (T): CB 68.382 68.382 68.992 -0.610 RESID 173 (T): H 8.340 8.340 9.008 -0.668 RESID 174 (S): HA 4.307 4.307 4.673 -0.366 RESID 174 (S): CA 59.126 59.126 58.091 1.035 RESID 174 (S): CB 63.675 63.675 62.731 0.944 RESID 174 (S): H 7.940 7.940 8.360 -0.420 RESID 175 (A): HA 4.521 4.521 4.679 -0.158 RESID 175 (A): CA 52.975 52.975 50.847 2.128 RESID 175 (A): CB 19.955 19.955 20.993 -1.038 RESID 175 (A): H 7.733 7.733 7.712 0.021 RESID 176 (K): HA 4.581 4.581 4.437 0.144 RESID 176 (K): CA 55.233 55.233 56.171 -0.938 RESID 176 (K): CB 33.382 33.382 33.280 0.102 RESID 176 (K): H 8.903 8.903 8.460 0.443 RESID 177 (D): HA 4.684 4.684 4.724 -0.040 RESID 177 (D): CB 43.202 43.202 43.413 -0.211 RESID 177 (D): H 7.858 7.858 7.525 0.333 RESID 178 (L): HA 3.985 3.985 4.278 -0.293 RESID 178 (L): CA 56.328 56.328 55.742 0.586 RESID 178 (L): CB 42.563 42.563 42.094 0.469 RESID 178 (L): H 8.430 8.430 8.549 -0.119 RESID 179 (G): CA 45.711 45.711 44.336 1.375 RESID 179 (G): H 8.880 8.880 7.690 1.190 RESID 180 (N): HA 4.772 4.772 4.595 0.177 RESID 180 (N): CA 54.360 54.360 53.540 0.820 RESID 180 (N): CB 38.302 38.302 38.798 -0.496 RESID 181 (V): HA 4.706 4.706 4.444 0.262 RESID 181 (V): CB 31.764 31.764 32.001 -0.237 RESID 181 (V): H 8.776 8.776 8.192 0.584 RESID 182 (A): HA 4.138 4.138 4.032 0.106 RESID 182 (A): CA 56.081 56.081 54.715 1.366 RESID 182 (A): CB 18.661 18.661 18.577 0.084 RESID 182 (A): H 8.170 8.170 8.104 0.066 RESID 183 (D): HA 4.941 4.941 4.542 0.399 RESID 183 (D): CA 53.039 53.039 52.962 0.077 RESID 183 (D): CB 42.226 42.226 41.509 0.717 RESID 183 (D): H 7.837 7.837 8.514 -0.677 RESID 184 (A): HA 4.356 4.356 4.187 0.169 RESID 184 (A): CA 51.689 51.689 50.552 1.137 RESID 184 (A): CB 22.565 22.565 21.132 1.433 RESID 184 (A): H 6.954 6.954 6.958 -0.004 RESID 185 (Y): HA 4.599 4.599 4.747 -0.148 RESID 185 (Y): CA 57.120 57.120 57.279 -0.159 RESID 185 (Y): CB 38.673 38.673 37.913 0.760 RESID 185 (Y): H 8.883 8.883 8.360 0.523 RESID 186 (V): HA 4.099 4.099 3.936 0.163 RESID 186 (V): CA 67.481 67.481 65.917 1.564 RESID 186 (V): CB 31.929 31.929 31.899 0.030 RESID 186 (V): H 8.659 8.659 8.763 -0.104 RESID 187 (N): HA 4.780 4.780 4.590 0.190 RESID 187 (N): CA 55.924 55.924 55.560 0.363 RESID 187 (N): CB 38.271 38.271 38.596 -0.325 RESID 187 (N): H 8.861 8.861 8.476 0.385 RESID 188 (E): HA 4.504 4.504 4.568 -0.064 RESID 188 (E): CA 58.248 58.248 56.365 1.883 RESID 188 (E): CB 31.277 31.277 30.627 0.650 RESID 188 (E): H 7.894 7.894 8.177 -0.283 RESID 189 (W): HA 4.717 4.717 4.568 0.149 RESID 189 (W): CB 31.079 31.079 29.010 2.069 RESID 189 (W): H 7.922 7.922 8.869 -0.947 RESID 190 (S): HA 4.002 4.002 4.125 -0.123 RESID 190 (S): CA 62.411 62.411 61.714 0.697 RESID 190 (S): CB 62.212 62.212 62.930 -0.718 RESID 190 (S): H 8.582 8.582 8.133 0.449 RESID 191 (T): HA 4.016 4.016 4.182 -0.166 RESID 191 (T): CA 66.619 66.619 66.100 0.519 RESID 191 (T): CB 68.763 68.763 68.656 0.107 RESID 191 (T): H 7.603 7.603 8.232 -0.629 RESID 192 (S): HA 4.230 4.230 4.417 -0.187 RESID 192 (S): CA 62.522 62.522 60.774 1.748 RESID 192 (S): CB 62.300 62.300 63.262 -0.962 RESID 192 (S): H 8.461 8.461 7.971 0.490 RESID 193 (I): HA 3.731 3.731 3.891 -0.160 RESID 193 (I): CA 64.669 64.669 63.026 1.643 RESID 193 (I): CB 36.122 36.122 36.385 -0.263 RESID 193 (I): H 8.164 8.164 8.411 -0.247 RESID 194 (E): HA 4.049 4.049 4.038 0.011 RESID 194 (E): CA 60.830 60.830 59.617 1.213 RESID 194 (E): CB 29.302 29.302 28.955 0.347 RESID 194 (E): H 8.631 8.631 7.878 0.753 RESID 195 (N): HA 4.542 4.542 4.672 -0.130 RESID 195 (N): CA 55.906 55.906 55.454 0.452 RESID 195 (N): CB 37.672 37.672 38.307 -0.635 RESID 195 (N): H 8.655 8.655 7.505 1.150 RESID 196 (V): HA 3.591 3.591 4.097 -0.506 RESID 196 (V): CA 67.745 67.745 64.868 2.877 RESID 196 (V): CB 31.762 31.762 31.598 0.164 RESID 196 (V): H 7.733 7.733 8.118 -0.385 RESID 197 (L): HA 4.000 4.000 4.741 -0.741 RESID 197 (L): CA 57.727 57.727 55.788 1.939 RESID 197 (L): CB 42.667 42.667 41.727 0.940 RESID 197 (L): H 8.166 8.166 7.121 1.045 RESID 198 (K): HA 3.946 3.946 4.357 -0.411 RESID 198 (K): CA 58.239 58.239 57.386 0.853 RESID 198 (K): CB 33.405 33.405 33.061 0.344 RESID 198 (K): H 8.015 8.015 7.635 0.380 RESID 199 (R): HA 3.613 3.613 4.363 -0.750 RESID 199 (R): CA 58.809 58.809 57.734 1.075 RESID 199 (R): CB 30.691 30.691 32.388 -1.697 RESID 199 (R): H 7.088 7.088 7.633 -0.545 RESID 200 (Y): HA 4.414 4.414 4.219 0.195 RESID 200 (Y): CA 55.158 55.158 56.394 -1.236 RESID 200 (Y): CB 36.936 36.936 37.402 -0.466 RESID 200 (Y): H 7.236 7.236 7.544 -0.308 RESID 201 (R): HA 4.256 4.256 4.058 0.198 RESID 201 (R): CA 57.356 57.356 57.731 -0.376 RESID 201 (R): CB 30.966 30.966 29.735 1.231 RESID 201 (R): H 7.847 7.847 7.945 -0.098 RESID 202 (N): HA 4.965 4.965 4.578 0.387 RESID 202 (N): CA 52.781 52.781 54.194 -1.413 RESID 202 (N): CB 38.880 38.880 37.851 1.029 RESID 202 (N): H 8.518 8.518 8.288 0.230 RESID 203 (I): HA 4.075 4.075 4.648 -0.573 RESID 203 (I): CA 63.082 63.082 60.797 2.285 RESID 203 (I): CB 41.373 41.373 41.427 -0.054 RESID 203 (I): H 8.216 8.216 7.908 0.308 RESID 204 (N): HA 5.117 5.117 4.699 0.418 RESID 204 (N): CA 54.624 54.624 54.537 0.087 RESID 204 (N): CB 40.022 40.022 40.331 -0.309 RESID 204 (N): H 9.379 9.379 9.010 0.369 RESID 205 (A): HA 4.989 4.989 4.733 0.256 RESID 205 (A): CA 51.751 51.751 52.116 -0.365 RESID 205 (A): CB 22.065 22.065 21.447 0.618 RESID 205 (A): H 7.410 7.410 7.522 -0.112 RESID 206 (V): HA 5.295 5.295 4.918 0.377 RESID 206 (V): CA 60.433 60.433 60.903 -0.470 RESID 206 (V): CB 34.781 34.781 34.116 0.665 RESID 206 (V): H 8.749 8.749 8.418 0.331 RESID 207 (V): HA 4.614 4.614 4.481 0.133 RESID 207 (V): CB 34.005 34.005 32.468 1.537 RESID 207 (V): H 8.957 8.957 9.085 -0.128 RESID 208 (P): HA 4.833 4.833 4.688 0.145 RESID 208 (P): CA 62.246 62.246 62.605 -0.359 RESID 208 (P): CB 32.790 32.790 32.625 0.165 RESID 209 (G): CA 47.562 47.562 45.376 2.186 RESID 209 (G): H 7.194 7.194 8.267 -1.073 RESID 210 (H): HA 4.567 4.567 5.023 -0.456 RESID 210 (H): CA 55.305 55.305 55.372 -0.067 RESID 210 (H): CB 31.061 31.061 32.500 -1.439 RESID 210 (H): H 7.725 7.725 7.393 0.332 RESID 211 (G): CA 44.100 44.100 45.154 -1.054 RESID 211 (G): H 9.240 9.240 8.393 0.847 RESID 212 (E): HA 4.255 4.255 4.571 -0.316 RESID 212 (E): CA 57.416 57.416 54.697 2.719 RESID 212 (E): CB 30.621 30.621 32.657 -2.036 RESID 212 (E): H 8.272 8.272 8.153 0.119 RESID 213 (V): HA 3.916 3.916 4.203 -0.287 RESID 213 (V): CA 64.124 64.124 62.318 1.806 RESID 213 (V): CB 32.553 32.553 32.050 0.503 RESID 213 (V): H 8.336 8.336 8.368 -0.032 RESID 214 (G): CA 46.137 46.137 45.742 0.395 RESID 214 (G): H 8.127 8.127 8.592 -0.465 RESID 215 (D): HA 4.916 4.916 4.892 0.024 RESID 215 (D): CA 52.956 52.956 53.269 -0.313 RESID 215 (D): CB 41.904 41.904 44.365 -2.461 RESID 215 (D): H 8.396 8.396 7.988 0.408 RESID 216 (K): HA 3.964 3.964 4.119 -0.155 RESID 216 (K): CA 60.209 60.209 58.879 1.330 RESID 216 (K): CB 32.629 32.629 31.815 0.814 RESID 216 (K): H 8.658 8.658 8.771 -0.113 RESID 217 (G): CA 47.400 47.400 46.404 0.996 RESID 217 (G): H 9.270 9.270 8.451 0.819 RESID 218 (L): HA 4.278 4.278 4.226 0.052 RESID 218 (L): CA 59.919 59.919 57.104 2.815 RESID 218 (L): CB 41.844 41.844 41.996 -0.152 RESID 218 (L): H 8.500 8.500 7.799 0.701 RESID 219 (L): HA 4.052 4.052 4.164 -0.112 RESID 219 (L): CA 60.061 60.061 57.362 2.699 RESID 219 (L): CB 40.768 40.768 41.077 -0.308 RESID 219 (L): H 8.055 8.055 7.777 0.278 RESID 220 (L): HA 4.098 4.098 4.044 0.054 RESID 220 (L): CA 58.225 58.225 57.707 0.518 RESID 220 (L): CB 40.447 40.447 40.951 -0.504 RESID 220 (L): H 6.978 6.978 7.546 -0.568 RESID 221 (H): HA 4.525 4.525 4.299 0.226 RESID 221 (H): CA 58.983 58.983 58.942 0.041 RESID 221 (H): CB 30.038 30.038 29.402 0.636 RESID 221 (H): H 8.833 8.833 7.721 1.112 RESID 222 (T): HA 4.457 4.457 3.834 0.623 RESID 222 (T): CA 68.959 68.959 66.536 2.423 RESID 222 (T): CB 68.872 68.872 68.711 0.161 RESID 222 (T): H 7.693 7.693 7.671 0.022 RESID 223 (L): HA 3.916 3.916 4.021 -0.105 RESID 223 (L): CA 58.587 58.587 58.014 0.573 RESID 223 (L): CB 41.673 41.673 41.576 0.097 RESID 223 (L): H 7.479 7.479 7.412 0.067 RESID 224 (D): HA 4.359 4.359 4.508 -0.149 RESID 224 (D): CA 57.672 57.672 56.126 1.546 RESID 224 (D): CB 40.495 40.495 40.687 -0.192 RESID 224 (D): H 7.707 7.707 8.348 -0.641 RESID 225 (L): HA 3.991 3.991 4.454 -0.463 RESID 225 (L): CA 56.484 56.484 54.593 1.891 RESID 225 (L): CB 42.498 42.498 43.398 -0.900 RESID 225 (L): H 7.405 7.405 7.691 -0.286 RESID 226 (L): HA 4.055 4.055 4.655 -0.600 RESID 226 (L): CA 55.487 55.487 54.330 1.157 RESID 226 (L): CB 43.958 43.958 42.692 1.266 RESID 226 (L): H 7.078 7.078 7.794 -0.716 N HA C CA CB H RESID 4 (V): ----- 0.239 ----- -1.222 0.592 -0.018 RESID 5 (E): ----- -0.220 ----- 1.166 -0.394 -0.136 RESID 6 (K): ----- -0.222 ----- 1.048 0.038 -0.177 RESID 7 (T): ----- -0.163 ----- 0.646 0.788 0.117 RESID 8 (V): ----- 0.867 ----- -2.128 2.603 0.305 RESID 9 (I): ----- 0.147 ----- -0.093 2.572 0.125 RESID 10 (K): ----- 0.549 ----- 0.006 3.520 0.120 RESID 11 (N): ----- 0.223 ----- -0.581 -0.968 0.405 RESID 12 (E): ----- 0.149 ----- 1.484 0.631 0.151 RESID 13 (T): ----- 0.172 ----- -1.196 0.704 -0.390 RESID 14 (G): ----- ----- ----- 0.851 ----- -0.352 RESID 15 (T): ----- -0.054 ----- -2.545 0.673 0.269 RESID 16 (I): ----- 0.387 ----- 0.799 3.294 -0.479 RESID 17 (S): ----- -0.062 ----- 0.385 1.063 0.796 RESID 18 (I): ----- 0.934 ----- -0.762 0.472 0.571 RESID 19 (S): ----- 0.911 ----- 0.354 1.662 1.080 RESID 20 (Q): ----- -0.139 ----- 2.954 1.882 -0.189 RESID 21 (L): ----- 0.586 ----- -0.272 0.792 0.245 RESID 22 (N): ----- -0.132 ----- -0.141 0.037 0.909 RESID 23 (K): ----- -0.735 ----- 3.863 -1.194 ----- RESID 24 (N): ----- 0.270 ----- 1.271 -0.810 0.431 RESID 25 (V): ----- -0.429 ----- 1.367 -0.655 0.024 RESID 26 (W): ----- -0.098 ----- 0.270 -1.932 0.128 RESID 27 (V): ----- 0.226 ----- 0.202 1.678 1.330 RESID 28 (H): ----- 0.737 ----- -0.955 3.149 -0.135 RESID 29 (T): ----- 1.327 ----- -0.112 3.226 0.425 RESID 30 (E): ----- 1.367 ----- -0.835 3.006 0.601 RESID 31 (L): ----- 0.174 ----- ----- 1.159 0.755 RESID 32 (G): ----- ----- ----- -1.105 ----- -0.556 RESID 33 (S): ----- 0.328 ----- -0.510 -0.296 0.135 RESID 34 (F): ----- 0.149 ----- ----- 3.017 -0.336 RESID 35 (N): ----- -0.154 ----- -0.250 -0.118 ----- RESID 36 (G): ----- ----- ----- 0.852 ----- 0.260 RESID 37 (E): ----- 0.058 ----- 0.304 1.909 0.077 RESID 38 (A): ----- 0.747 ----- -1.351 0.044 -0.382 RESID 39 (V): ----- 0.372 ----- -0.043 2.916 0.433 RESID 40 (P): ----- 0.683 ----- -0.128 1.222 ----- RESID 41 (S): ----- -0.389 ----- ----- 0.222 -0.277 RESID 42 (N): ----- 1.763 ----- -1.201 3.559 0.678 RESID 43 (G): ----- ----- ----- -0.528 ----- 0.699 RESID 44 (L): ----- 0.682 ----- -2.164 3.277 1.042 RESID 45 (V): ----- -0.321 ----- 1.930 2.166 1.172 RESID 46 (L): ----- 0.440 ----- -0.693 0.058 0.620 RESID 47 (N): ----- -0.222 ----- ----- -0.380 0.304 RESID 48 (T): ----- 0.439 ----- -0.330 0.026 -0.375 RESID 49 (S): ----- -0.262 ----- 1.391 -0.335 ----- RESID 50 (K): ----- 0.333 ----- ----- 0.410 0.164 RESID 51 (G): ----- ----- ----- 0.109 ----- -0.298 RESID 52 (L): ----- 0.678 ----- -1.545 0.956 0.943 RESID 53 (V): ----- -0.046 ----- -0.389 -0.093 0.958 RESID 54 (L): ----- 0.553 ----- -0.911 -1.083 0.770 RESID 55 (V): ----- 0.374 ----- 0.794 0.193 0.614 RESID 56 (D): ----- 0.457 ----- ----- 0.800 0.644 RESID 57 (S): ----- -0.102 ----- -3.335 1.170 0.178 RESID 58 (S): ----- -0.028 ----- 0.814 -0.279 -0.522 RESID 59 (W): ----- -0.411 ----- -0.732 1.753 -1.121 RESID 60 (D): ----- -0.443 ----- 0.114 -1.276 -0.620 RESID 61 (D): ----- 0.336 ----- 1.475 1.812 -0.148 RESID 62 (K): ----- -0.003 ----- 1.367 0.276 -0.198 RESID 63 (L): ----- 0.088 ----- 0.639 2.230 1.958 RESID 64 (T): ----- 0.320 ----- 1.852 0.224 -0.571 RESID 65 (K): ----- -0.183 ----- 0.927 0.410 0.487 RESID 66 (E): ----- -0.086 ----- ----- 0.615 -0.458 RESID 67 (L): ----- -0.289 ----- 2.231 -0.995 0.995 RESID 68 (I): ----- -0.775 ----- 2.096 -0.671 0.394 RESID 69 (E): ----- -0.221 ----- 2.201 0.126 0.016 RESID 70 (M): ----- -0.759 ----- 2.562 -1.202 0.710 RESID 71 (V): ----- -0.249 ----- -0.306 0.104 0.881 RESID 72 (E): ----- 0.060 ----- 2.241 -0.014 0.850 RESID 74 (K): ----- -0.159 ----- 0.158 -0.799 -0.124 RESID 75 (F): ----- 0.036 ----- 0.011 -0.301 0.153 RESID 76 (Q): ----- 0.071 ----- -0.692 -0.046 -0.684 RESID 77 (K): ----- -0.061 ----- 0.504 2.944 -0.133 RESID 78 (R): ----- -0.065 ----- -0.784 0.789 -0.427 RESID 79 (V): ----- 0.453 ----- -0.371 0.849 1.516 RESID 80 (T): ----- -0.161 ----- 1.593 -1.051 0.788 RESID 81 (D): ----- 0.314 ----- -0.467 2.289 -0.320 RESID 82 (V): ----- 1.198 ----- -1.616 0.293 0.270 RESID 83 (I): ----- -0.087 ----- -0.298 2.023 0.821 RESID 84 (I): ----- 0.689 ----- -0.485 0.044 -0.096 RESID 85 (T): ----- 0.097 ----- 2.349 -0.263 2.582 RESID 86 (H): ----- -0.075 ----- ----- -2.493 ----- RESID 87 (A): ----- -0.172 ----- 0.611 -0.699 0.225 RESID 88 (H): ----- 0.719 ----- -2.229 2.274 -1.868 RESID 89 (A): ----- -0.242 ----- 1.407 0.945 ----- RESID 90 (D): ----- -1.012 ----- 2.086 -5.093 0.124 RESID 91 (R): ----- -0.618 ----- -1.111 0.931 -1.169 RESID 92 (I): ----- -0.449 ----- 0.333 6.318 -0.286 RESID 93 (G): ----- ----- ----- 0.219 ----- 0.650 RESID 94 (G): ----- ----- ----- 0.562 ----- -0.517 RESID 95 (I): ----- 0.219 ----- 0.625 0.216 0.181 RESID 96 (K): ----- -0.152 ----- 2.759 -0.039 0.724 RESID 97 (T): ----- -0.570 ----- 3.463 -0.974 -0.169 RESID 98 (L): ----- -0.373 ----- 0.785 -1.817 0.341 RESID 99 (K): ----- -0.194 ----- ----- ----- 0.129 RESID 100 (E): ----- -0.323 ----- 2.561 -0.364 0.847 RESID 101 (R): ----- 0.205 ----- -1.814 0.673 -0.329 RESID 102 (G): ----- ----- ----- 1.901 ----- 0.108 RESID 103 (I): ----- -0.682 ----- 1.483 0.043 -0.415 RESID 104 (K): ----- -0.233 ----- 1.808 0.104 -0.829 RESID 105 (A): ----- -0.020 ----- -0.815 -1.066 -0.171 RESID 106 (H): ----- 0.505 ----- -0.662 0.451 0.495 RESID 107 (S): ----- 0.181 ----- 2.201 2.040 0.318 RESID 108 (T): ----- 0.219 ----- 0.946 0.419 1.915 RESID 109 (A): ----- 0.005 ----- 1.399 -0.375 0.675 RESID 110 (L): ----- -0.056 ----- 0.941 -0.805 0.142 RESID 111 (T): ----- 0.106 ----- 0.447 -0.441 0.314 RESID 112 (A): ----- -0.572 ----- 3.486 -1.460 0.055 RESID 113 (E): ----- -0.328 ----- 0.997 -0.997 -0.048 RESID 114 (L): ----- -0.142 ----- 0.867 1.314 0.550 RESID 115 (A): ----- -0.090 ----- 1.244 0.539 0.645 RESID 116 (K): ----- 0.004 ----- 1.110 0.340 -0.124 RESID 117 (K): ----- 0.008 ----- 0.761 0.719 0.440 RESID 118 (N): ----- 0.155 ----- 0.066 0.004 0.164 RESID 119 (G): ----- ----- ----- 1.437 ----- 0.198 RESID 120 (Y): ----- 0.075 ----- 0.377 1.294 0.300 RESID 121 (E): ----- -0.130 ----- 1.220 -0.120 -0.867 RESID 122 (E): ----- -0.302 ----- 1.776 2.099 -0.346 RESID 123 (P): ----- 0.378 ----- ----- -1.633 ----- RESID 124 (L): ----- 0.006 ----- 1.891 1.993 0.398 RESID 125 (G): ----- ----- ----- 1.236 ----- -0.728 RESID 126 (D): ----- -0.287 ----- 1.165 -0.087 1.743 RESID 127 (L): ----- -0.321 ----- 1.684 -3.616 0.921 RESID 128 (Q): ----- -0.056 ----- -0.804 0.013 -0.607 RESID 129 (T): ----- 0.285 ----- 2.139 -0.918 0.203 RESID 130 (V): ----- 0.753 ----- 0.833 1.858 -0.329 RESID 131 (T): ----- 0.005 ----- ----- 1.151 0.802 RESID 132 (N): ----- 0.530 ----- 1.029 0.727 0.472 RESID 133 (L): ----- -0.048 ----- 0.559 1.179 0.517 RESID 134 (K): ----- 0.346 ----- 0.179 0.493 0.087 RESID 135 (F): ----- 0.023 ----- -0.690 1.452 0.229 RESID 136 (G): ----- ----- ----- 2.707 ----- 0.529 RESID 137 (N): ----- 0.316 ----- ----- 0.148 ----- RESID 138 (M): ----- 0.409 ----- 1.182 0.780 0.465 RESID 139 (K): ----- 0.040 ----- ----- 2.056 -0.572 RESID 140 (V): ----- 0.113 ----- ----- 2.382 0.279 RESID 141 (E): ----- 0.489 ----- 0.174 1.126 0.443 RESID 142 (T): ----- 0.573 ----- -0.292 -1.316 1.409 RESID 143 (F): ----- 1.181 ----- -3.258 1.474 0.235 RESID 144 (Y): ----- 0.521 ----- 0.504 0.047 0.650 RESID 145 (P): ----- -0.120 ----- -0.076 0.632 ----- RESID 146 (G): ----- ----- ----- -0.239 ----- ----- RESID 147 (K): ----- -0.359 ----- 0.327 1.053 -0.192 RESID 148 (G): ----- ----- ----- 1.335 ----- -0.238 RESID 149 (H): ----- -0.343 ----- 1.702 -2.994 -0.883 RESID 150 (T): ----- 0.069 ----- ----- 1.356 0.388 RESID 151 (E): ----- -0.851 ----- 0.867 0.763 0.883 RESID 152 (D): ----- -0.309 ----- 0.556 -0.398 1.920 RESID 153 (N): ----- -0.287 ----- ----- 0.597 -1.170 RESID 154 (I): ----- 0.392 ----- 0.763 -0.305 0.167 RESID 155 (V): ----- 0.312 ----- -1.447 -0.695 0.612 RESID 156 (V): ----- 0.925 ----- -1.541 2.267 -0.154 RESID 157 (W): ----- 0.197 ----- -0.782 0.879 0.880 RESID 158 (L): ----- 0.480 ----- -0.546 -2.063 -0.380 RESID 159 (P): ----- -0.451 ----- 0.646 1.038 ----- RESID 160 (Q): ----- 0.046 ----- 0.355 -0.191 0.654 RESID 161 (Y): ----- 0.137 ----- ----- 3.438 -0.483 RESID 162 (N): ----- -0.338 ----- 0.676 -0.923 -0.508 RESID 163 (I): ----- -0.006 ----- -0.479 2.471 -1.051 RESID 164 (L): ----- -0.240 ----- -0.047 -0.445 -0.316 RESID 165 (V): ----- -0.405 ----- 1.030 -1.155 1.364 RESID 166 (G): ----- ----- ----- -0.069 ----- -0.306 RESID 167 (G): ----- ----- ----- 0.953 ----- 0.001 RESID 168 (C): ----- 0.286 ----- -0.295 1.883 -0.374 RESID 169 (L): ----- -0.592 ----- -1.084 1.587 -1.430 RESID 170 (V): ----- -0.018 ----- 0.294 2.536 -0.230 RESID 171 (K): ----- ----- ----- ----- ----- -0.170 RESID 172 (S): ----- -0.158 ----- 1.138 -1.090 -0.013 RESID 173 (T): ----- -1.112 ----- -0.640 -0.610 -0.668 RESID 174 (S): ----- -0.366 ----- 1.035 0.944 -0.420 RESID 175 (A): ----- -0.158 ----- 2.128 -1.038 0.021 RESID 176 (K): ----- 0.144 ----- -0.938 0.102 0.443 RESID 177 (D): ----- -0.040 ----- ----- -0.211 0.333 RESID 178 (L): ----- -0.293 ----- 0.586 0.469 -0.119 RESID 179 (G): ----- ----- ----- 1.375 ----- 1.190 RESID 180 (N): ----- 0.177 ----- 0.820 -0.496 ----- RESID 181 (V): ----- 0.262 ----- ----- -0.237 0.584 RESID 182 (A): ----- 0.106 ----- 1.366 0.084 0.066 RESID 183 (D): ----- 0.399 ----- 0.077 0.717 -0.677 RESID 184 (A): ----- 0.169 ----- 1.137 1.433 -0.004 RESID 185 (Y): ----- -0.148 ----- -0.159 0.760 0.523 RESID 186 (V): ----- 0.163 ----- 1.564 0.030 -0.104 RESID 187 (N): ----- 0.190 ----- 0.363 -0.325 0.385 RESID 188 (E): ----- -0.064 ----- 1.883 0.650 -0.283 RESID 189 (W): ----- 0.149 ----- ----- 2.069 -0.947 RESID 190 (S): ----- -0.123 ----- 0.697 -0.718 0.449 RESID 191 (T): ----- -0.166 ----- 0.519 0.107 -0.629 RESID 192 (S): ----- -0.187 ----- 1.748 -0.962 0.490 RESID 193 (I): ----- -0.160 ----- 1.643 -0.263 -0.247 RESID 194 (E): ----- 0.011 ----- 1.213 0.347 0.753 RESID 195 (N): ----- -0.130 ----- 0.452 -0.635 1.150 RESID 196 (V): ----- -0.506 ----- 2.877 0.164 -0.385 RESID 197 (L): ----- -0.741 ----- 1.939 0.940 1.045 RESID 198 (K): ----- -0.411 ----- 0.853 0.344 0.380 RESID 199 (R): ----- -0.750 ----- 1.075 -1.697 -0.545 RESID 200 (Y): ----- 0.195 ----- -1.236 -0.466 -0.308 RESID 201 (R): ----- 0.198 ----- -0.376 1.231 -0.098 RESID 202 (N): ----- 0.387 ----- -1.413 1.029 0.230 RESID 203 (I): ----- -0.573 ----- 2.285 -0.054 0.308 RESID 204 (N): ----- 0.418 ----- 0.087 -0.309 0.369 RESID 205 (A): ----- 0.256 ----- -0.365 0.618 -0.112 RESID 206 (V): ----- 0.377 ----- -0.470 0.665 0.331 RESID 207 (V): ----- 0.133 ----- ----- 1.537 -0.128 RESID 208 (P): ----- 0.145 ----- -0.359 0.165 ----- RESID 209 (G): ----- ----- ----- 2.186 ----- -1.073 RESID 210 (H): ----- -0.456 ----- -0.067 -1.439 0.332 RESID 211 (G): ----- ----- ----- -1.054 ----- 0.847 RESID 212 (E): ----- -0.316 ----- 2.719 -2.036 0.119 RESID 213 (V): ----- -0.287 ----- 1.806 0.503 -0.032 RESID 214 (G): ----- ----- ----- 0.395 ----- -0.465 RESID 215 (D): ----- 0.024 ----- -0.313 -2.461 0.408 RESID 216 (K): ----- -0.155 ----- 1.330 0.814 -0.113 RESID 217 (G): ----- ----- ----- 0.996 ----- 0.819 RESID 218 (L): ----- 0.052 ----- 2.815 -0.152 0.701 RESID 219 (L): ----- -0.112 ----- 2.699 -0.308 0.278 RESID 220 (L): ----- 0.054 ----- 0.518 -0.504 -0.568 RESID 221 (H): ----- 0.226 ----- 0.041 0.636 1.112 RESID 222 (T): ----- 0.623 ----- 2.423 0.161 0.022 RESID 223 (L): ----- -0.105 ----- 0.573 0.097 0.067 RESID 224 (D): ----- -0.149 ----- 1.546 -0.192 -0.641 RESID 225 (L): ----- -0.463 ----- 1.891 -0.900 -0.286 RESID 226 (L): ----- -0.600 ----- 1.157 1.266 -0.716 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 242 Average Difference: -0.054 +/- 0.454 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: 1.361 ppm Count: 201 Average Difference: -0.526 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 201 Average Difference: -0.412 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 209 Average Difference: -0.163 +/- 0.641 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.111 0.267 RESID 3 (K): CA 56.704 56.704 56.183 0.521 RESID 3 (K): CB 33.587 33.587 32.166 1.421 RESID 4 (V): HA 4.166 4.166 3.868 0.298 RESID 4 (V): CA 62.414 62.414 63.652 -1.238 RESID 4 (V): CB 33.042 33.042 32.456 0.586 RESID 4 (V): H 8.207 8.207 8.225 -0.018 RESID 5 (E): HA 4.383 4.383 4.642 -0.259 RESID 5 (E): CA 56.474 56.474 55.262 1.212 RESID 5 (E): CB 30.900 30.900 31.064 -0.164 RESID 5 (E): H 8.496 8.496 8.395 0.101 RESID 6 (K): HA 4.445 4.445 4.617 -0.172 RESID 6 (K): CA 56.320 56.320 55.173 1.147 RESID 6 (K): CB 33.430 33.430 32.995 0.435 RESID 6 (K): H 8.362 8.362 8.493 -0.131 RESID 7 (T): HA 4.306 4.306 4.324 -0.018 RESID 7 (T): CA 63.537 63.537 63.553 -0.016 RESID 7 (T): CB 69.805 69.805 68.585 1.220 RESID 7 (T): H 8.335 8.335 8.214 0.121 RESID 8 (V): HA 5.140 5.140 4.259 0.881 RESID 8 (V): CA 61.566 61.566 63.635 -2.069 RESID 8 (V): CB 35.132 35.132 32.428 2.704 RESID 8 (V): H 8.098 8.098 7.812 0.286 RESID 9 (I): HA 4.495 4.495 4.340 0.155 RESID 9 (I): CA 60.651 60.651 60.757 -0.105 RESID 9 (I): CB 40.509 40.509 37.909 2.600 RESID 9 (I): H 9.300 9.300 9.270 0.030 RESID 10 (K): HA 5.588 5.588 5.027 0.561 RESID 10 (K): CA 54.756 54.756 54.752 0.004 RESID 10 (K): CB 37.276 37.276 34.074 3.203 RESID 10 (K): H 8.561 8.561 8.503 0.058 RESID 11 (N): HA 4.809 4.809 4.567 0.242 RESID 11 (N): CA 51.953 51.953 52.974 -1.021 RESID 11 (N): CB 37.993 37.993 38.920 -0.928 RESID 11 (N): H 8.456 8.456 8.221 0.235 RESID 12 (E): HA 4.081 4.081 3.954 0.127 RESID 12 (E): CA 60.495 60.495 59.010 1.485 RESID 12 (E): CB 29.771 29.771 29.184 0.587 RESID 12 (E): H 8.941 8.941 8.818 0.123 RESID 13 (T): HA 4.334 4.334 4.159 0.175 RESID 13 (T): CA 61.759 61.759 62.973 -1.214 RESID 13 (T): CB 69.748 69.748 69.035 0.713 RESID 13 (T): H 7.430 7.430 7.814 -0.384 RESID 14 (G): CA 46.433 46.433 45.557 0.876 RESID 14 (G): H 7.677 7.677 8.066 -0.389 RESID 15 (T): HA 4.211 4.211 4.259 -0.048 RESID 15 (T): CA 63.409 63.409 66.581 -3.172 RESID 15 (T): CB 70.287 70.287 69.648 0.639 RESID 15 (T): H 8.167 8.167 7.848 0.319 RESID 16 (I): HA 5.053 5.053 4.591 0.462 RESID 16 (I): CA 61.456 61.456 60.593 0.863 RESID 16 (I): CB 41.838 41.838 38.109 3.729 RESID 16 (I): H 7.895 7.895 8.368 -0.473 RESID 17 (S): HA 5.598 5.598 5.660 -0.062 RESID 17 (S): CA 56.590 56.590 56.340 0.250 RESID 17 (S): CB 66.972 66.972 65.766 1.206 RESID 17 (S): H 9.156 9.156 8.161 0.995 RESID 18 (I): HA 5.890 5.890 4.949 0.941 RESID 18 (I): CA 59.634 59.634 60.328 -0.694 RESID 18 (I): CB 41.010 41.010 40.402 0.608 RESID 18 (I): H 9.435 9.435 9.056 0.379 RESID 19 (S): HA 5.660 5.660 4.741 0.919 RESID 19 (S): CA 56.536 56.536 56.414 0.122 RESID 19 (S): CB 65.969 65.969 64.454 1.516 RESID 19 (S): H 9.409 9.409 8.319 1.090 RESID 20 (Q): HA 2.935 2.935 3.086 -0.151 RESID 20 (Q): CA 58.551 58.551 55.600 2.951 RESID 20 (Q): CB 29.128 29.128 27.229 1.899 RESID 20 (Q): H 8.327 8.327 8.458 -0.131 RESID 21 (L): HA 4.499 4.499 3.909 0.590 RESID 21 (L): CA 56.534 56.534 56.807 -0.273 RESID 21 (L): CB 42.997 42.997 42.194 0.803 RESID 21 (L): H 8.612 8.612 8.356 0.256 RESID 22 (N): HA 4.477 4.477 4.626 -0.149 RESID 22 (N): CA 52.628 52.628 52.668 -0.040 RESID 22 (N): CB 39.604 39.604 39.667 -0.063 RESID 22 (N): H 8.268 8.268 7.388 0.880 RESID 23 (K): HA 3.970 3.970 4.612 -0.642 RESID 23 (K): CA 60.344 60.344 56.478 3.866 RESID 23 (K): CB 32.608 32.608 34.444 -1.835 RESID 24 (N): HA 5.211 5.211 4.946 0.265 RESID 24 (N): CA 54.380 54.380 52.839 1.541 RESID 24 (N): CB 40.912 40.912 41.526 -0.614 RESID 24 (N): H 8.328 8.328 7.917 0.411 RESID 25 (V): HA 4.871 4.871 5.211 -0.340 RESID 25 (V): CA 62.870 62.870 61.464 1.406 RESID 25 (V): CB 34.073 34.073 34.791 -0.718 RESID 25 (V): H 7.644 7.644 7.589 0.055 RESID 26 (W): HA 5.368 5.368 5.492 -0.124 RESID 26 (W): CA 55.723 55.723 55.481 0.242 RESID 26 (W): CB 31.218 31.218 33.105 -1.887 RESID 26 (W): H 9.500 9.500 9.339 0.161 RESID 27 (V): HA 4.840 4.840 4.612 0.228 RESID 27 (V): CA 61.989 61.989 61.441 0.548 RESID 27 (V): CB 34.414 34.414 33.088 1.326 RESID 27 (V): H 9.973 9.973 8.543 1.430 RESID 28 (H): HA 5.788 5.788 5.139 0.649 RESID 28 (H): CA 53.915 53.915 54.419 -0.503 RESID 28 (H): CB 33.116 33.116 29.672 3.445 RESID 28 (H): H 8.488 8.488 8.643 -0.155 RESID 29 (T): HA 6.038 6.038 4.720 1.318 RESID 29 (T): CA 61.685 61.685 61.912 -0.227 RESID 29 (T): CB 73.018 73.018 69.539 3.479 RESID 29 (T): H 9.423 9.423 9.099 0.324 RESID 30 (E): HA 6.036 6.036 4.566 1.470 RESID 30 (E): CA 54.886 54.886 56.117 -1.231 RESID 30 (E): CB 34.190 34.190 30.724 3.466 RESID 30 (E): H 9.119 9.119 8.420 0.699 RESID 31 (L): HA 4.692 4.692 4.436 0.256 RESID 31 (L): CB 43.142 43.142 42.494 0.648 RESID 31 (L): H 8.889 8.889 8.167 0.722 RESID 32 (G): CA 43.240 43.240 43.664 -0.424 RESID 32 (G): H 8.195 8.195 8.194 0.001 RESID 33 (S): HA 4.806 4.806 4.452 0.354 RESID 33 (S): CA 57.066 57.066 57.907 -0.841 RESID 33 (S): CB 64.237 64.237 63.801 0.436 RESID 33 (S): H 7.508 7.508 7.740 -0.232 RESID 34 (F): HA 4.717 4.717 4.299 0.418 RESID 34 (F): CB 41.266 41.266 37.670 3.595 RESID 34 (F): H 8.610 8.610 9.154 -0.544 RESID 35 (N): HA 4.315 4.315 4.466 -0.151 RESID 35 (N): CA 54.093 54.093 54.355 -0.262 RESID 35 (N): CB 37.913 37.913 37.534 0.379 RESID 36 (G): CA 45.698 45.698 44.931 0.767 RESID 36 (G): H 8.419 8.419 8.022 0.397 RESID 37 (E): HA 4.569 4.569 4.422 0.147 RESID 37 (E): CA 54.899 54.899 54.937 -0.038 RESID 37 (E): CB 32.441 32.441 29.984 2.457 RESID 37 (E): H 7.712 7.712 7.740 -0.028 RESID 38 (A): HA 4.840 4.840 4.265 0.575 RESID 38 (A): CA 51.615 51.615 52.799 -1.184 RESID 38 (A): CB 19.302 19.302 19.392 -0.090 RESID 38 (A): H 8.450 8.450 8.701 -0.251 RESID 39 (V): HA 4.773 4.773 4.377 0.396 RESID 39 (V): CA 59.242 59.242 58.415 0.827 RESID 39 (V): CB 35.111 35.111 31.893 3.217 RESID 39 (V): H 8.557 8.557 7.591 0.966 RESID 40 (P): HA 5.589 5.589 4.861 0.728 RESID 40 (P): CA 62.680 62.680 62.867 -0.187 RESID 40 (P): CB 32.615 32.615 31.525 1.090 RESID 41 (S): HA 4.712 4.712 5.001 -0.289 RESID 41 (S): CB 64.367 64.367 63.970 0.397 RESID 41 (S): H 8.732 8.732 8.734 -0.002 RESID 42 (N): HA 6.349 6.349 4.587 1.762 RESID 42 (N): CA 51.326 51.326 53.639 -2.313 RESID 42 (N): CB 42.706 42.706 39.045 3.661 RESID 42 (N): H 8.725 8.725 8.591 0.134 RESID 43 (G): CA 44.288 44.288 44.778 -0.490 RESID 43 (G): H 8.642 8.642 8.095 0.547 RESID 44 (L): HA 5.740 5.740 5.071 0.669 RESID 44 (L): CA 53.296 53.296 55.086 -1.790 RESID 44 (L): CB 49.798 49.798 46.120 3.678 RESID 44 (L): H 9.024 9.024 7.994 1.030 RESID 45 (V): HA 4.545 4.545 4.815 -0.270 RESID 45 (V): CA 62.444 62.444 61.089 1.355 RESID 45 (V): CB 34.499 34.499 31.901 2.598 RESID 45 (V): H 10.013 10.013 8.633 1.380 RESID 46 (L): HA 5.130 5.130 4.604 0.526 RESID 46 (L): CA 53.133 53.133 53.916 -0.783 RESID 46 (L): CB 42.455 42.455 42.033 0.422 RESID 46 (L): H 9.523 9.523 8.587 0.936 RESID 47 (N): HA 4.682 4.682 4.839 -0.157 RESID 47 (N): CB 38.256 38.256 38.482 -0.226 RESID 47 (N): H 8.831 8.831 8.431 0.400 RESID 48 (T): HA 5.189 5.189 4.633 0.556 RESID 48 (T): CA 60.329 60.329 60.768 -0.439 RESID 48 (T): CB 72.150 72.150 71.673 0.477 RESID 48 (T): H 7.352 7.352 7.727 -0.375 RESID 49 (S): HA 4.292 4.292 4.600 -0.308 RESID 49 (S): CA 60.533 60.533 58.969 1.564 RESID 49 (S): CB 63.182 63.182 63.683 -0.501 RESID 50 (K): HA 4.700 4.700 4.344 0.356 RESID 50 (K): CB 33.619 33.619 33.146 0.473 RESID 50 (K): H 8.127 8.127 7.704 0.423 RESID 51 (G): CA 44.806 44.806 45.012 -0.206 RESID 51 (G): H 7.289 7.289 7.635 -0.346 RESID 52 (L): HA 5.190 5.190 4.421 0.769 RESID 52 (L): CA 53.896 53.896 55.329 -1.433 RESID 52 (L): CB 44.343 44.343 43.255 1.088 RESID 52 (L): H 8.998 8.998 8.023 0.975 RESID 53 (V): HA 4.860 4.860 4.907 -0.047 RESID 53 (V): CA 60.094 60.094 60.036 0.058 RESID 53 (V): CB 34.861 34.861 35.075 -0.214 RESID 53 (V): H 8.591 8.591 7.618 0.973 RESID 54 (L): HA 5.647 5.647 4.993 0.654 RESID 54 (L): CA 52.868 52.868 53.763 -0.895 RESID 54 (L): CB 44.037 44.037 44.934 -0.897 RESID 54 (L): H 8.559 8.559 7.742 0.817 RESID 55 (V): HA 4.390 4.390 4.123 0.267 RESID 55 (V): CA 64.281 64.281 63.068 1.213 RESID 55 (V): CB 31.585 31.585 31.569 0.016 RESID 55 (V): H 9.341 9.341 8.539 0.802 RESID 56 (D): HA 4.675 4.675 4.208 0.467 RESID 56 (D): CB 41.731 41.731 41.323 0.408 RESID 56 (D): H 9.284 9.284 8.450 0.834 RESID 57 (S): HA 4.371 4.371 4.348 0.023 RESID 57 (S): CA 55.374 55.374 58.765 -3.391 RESID 57 (S): CB 66.187 66.187 64.862 1.325 RESID 57 (S): H 8.251 8.251 8.290 -0.039 RESID 58 (S): HA 4.428 4.428 4.485 -0.057 RESID 58 (S): CA 57.504 57.504 56.927 0.577 RESID 58 (S): CB 64.244 64.244 64.633 -0.389 RESID 58 (S): H 7.545 7.545 8.132 -0.587 RESID 59 (W): HA 4.227 4.227 4.780 -0.553 RESID 59 (W): CA 58.791 58.791 59.389 -0.598 RESID 59 (W): CB 31.680 31.680 30.180 1.500 RESID 59 (W): H 7.561 7.561 8.643 -1.082 RESID 60 (D): HA 4.608 4.608 5.026 -0.418 RESID 60 (D): CA 52.786 52.786 53.202 -0.416 RESID 60 (D): CB 42.867 42.867 44.325 -1.458 RESID 60 (D): H 7.319 7.319 7.879 -0.560 RESID 61 (D): HA 4.582 4.582 4.212 0.370 RESID 61 (D): CA 59.300 59.300 57.733 1.567 RESID 61 (D): CB 42.475 42.475 40.530 1.945 RESID 61 (D): H 8.803 8.803 8.923 -0.120 RESID 62 (K): HA 4.081 4.081 4.107 -0.026 RESID 62 (K): CA 60.465 60.465 58.816 1.649 RESID 62 (K): CB 32.361 32.361 31.802 0.559 RESID 62 (K): H 8.179 8.179 8.502 -0.323 RESID 63 (L): HA 4.210 4.210 4.204 0.006 RESID 63 (L): CA 58.014 58.014 57.537 0.477 RESID 63 (L): CB 44.077 44.077 41.804 2.273 RESID 63 (L): H 9.535 9.535 7.801 1.734 RESID 64 (T): HA 4.248 4.248 3.893 0.355 RESID 64 (T): CA 67.957 67.957 65.906 2.051 RESID 64 (T): CB 68.699 68.699 68.181 0.518 RESID 64 (T): H 7.692 7.692 8.258 -0.566 RESID 65 (K): HA 3.676 3.676 3.833 -0.157 RESID 65 (K): CA 61.286 61.286 60.138 1.148 RESID 65 (K): CB 32.666 32.666 32.293 0.373 RESID 65 (K): H 8.615 8.615 8.285 0.330 RESID 66 (E): HA 4.041 4.041 4.127 -0.086 RESID 66 (E): CB 29.628 29.628 29.406 0.222 RESID 66 (E): H 7.586 7.586 7.741 -0.155 RESID 67 (L): HA 4.026 4.026 4.321 -0.295 RESID 67 (L): CA 58.784 58.784 56.574 2.210 RESID 67 (L): CB 41.948 41.948 42.990 -1.042 RESID 67 (L): H 8.454 8.454 7.512 0.942 RESID 68 (I): HA 3.426 3.426 4.244 -0.818 RESID 68 (I): CA 65.687 65.687 63.500 2.187 RESID 68 (I): CB 37.808 37.808 38.480 -0.673 RESID 68 (I): H 8.314 8.314 7.980 0.334 RESID 69 (E): HA 4.041 4.041 4.221 -0.180 RESID 69 (E): CA 60.105 60.105 58.420 1.685 RESID 69 (E): CB 29.366 29.366 29.328 0.038 RESID 69 (E): H 8.324 8.324 8.401 -0.077 RESID 70 (M): HA 4.040 4.040 4.756 -0.716 RESID 70 (M): CA 60.006 60.006 57.620 2.386 RESID 70 (M): CB 34.116 34.116 34.638 -0.521 RESID 70 (M): H 8.369 8.369 7.560 0.809 RESID 71 (V): HA 3.993 3.993 4.318 -0.325 RESID 71 (V): CA 65.626 65.626 64.885 0.741 RESID 71 (V): CB 31.191 31.191 30.442 0.749 RESID 71 (V): H 8.440 8.440 7.590 0.850 RESID 72 (E): HA 4.503 4.503 4.449 0.054 RESID 72 (E): CA 60.433 60.433 58.472 1.961 RESID 72 (E): CB 29.017 29.017 28.888 0.129 RESID 72 (E): H 8.811 8.811 7.820 0.991 RESID 74 (K): HA 3.922 3.922 4.115 -0.193 RESID 74 (K): CA 58.588 58.588 58.243 0.345 RESID 74 (K): CB 31.709 31.709 32.450 -0.741 RESID 74 (K): H 7.687 7.687 7.817 -0.130 RESID 75 (F): HA 4.440 4.440 4.364 0.076 RESID 75 (F): CA 58.772 58.772 58.878 -0.106 RESID 75 (F): CB 39.379 39.379 39.540 -0.161 RESID 75 (F): H 8.127 8.127 7.971 0.156 RESID 76 (Q): HA 3.957 3.957 3.885 0.072 RESID 76 (Q): CA 56.795 56.795 57.478 -0.683 RESID 76 (Q): CB 26.072 26.072 26.109 -0.037 RESID 76 (Q): H 7.769 7.769 8.457 -0.688 RESID 77 (K): HA 4.574 4.574 4.621 -0.047 RESID 77 (K): CA 54.931 54.931 54.439 0.492 RESID 77 (K): CB 37.867 37.867 34.979 2.888 RESID 77 (K): H 7.503 7.503 7.555 -0.052 RESID 78 (R): HA 4.524 4.524 4.561 -0.037 RESID 78 (R): CA 54.593 54.593 55.443 -0.850 RESID 78 (R): CB 31.957 31.957 31.517 0.440 RESID 78 (R): H 8.090 8.090 8.602 -0.512 RESID 79 (V): HA 4.552 4.552 3.932 0.620 RESID 79 (V): CA 62.491 62.491 63.282 -0.791 RESID 79 (V): CB 31.697 31.697 31.409 0.288 RESID 79 (V): H 10.154 10.154 8.756 1.398 RESID 80 (T): HA 4.604 4.604 4.598 0.006 RESID 80 (T): CA 62.781 62.781 60.798 1.983 RESID 80 (T): CB 69.455 69.455 69.879 -0.424 RESID 80 (T): H 9.008 9.008 8.060 0.948 RESID 81 (D): HA 5.777 5.777 5.239 0.538 RESID 81 (D): CA 53.369 53.369 53.696 -0.327 RESID 81 (D): CB 47.963 47.963 43.743 4.220 RESID 81 (D): H 7.196 7.196 7.499 -0.303 RESID 82 (V): HA 5.518 5.518 4.359 1.159 RESID 82 (V): CA 59.651 59.651 60.803 -1.152 RESID 82 (V): CB 36.546 36.546 36.190 0.357 RESID 82 (V): H 9.421 9.421 8.786 0.635 RESID 83 (I): HA 4.460 4.460 4.448 0.012 RESID 83 (I): CA 61.120 61.120 61.186 -0.066 RESID 83 (I): CB 40.865 40.865 38.803 2.062 RESID 83 (I): H 8.866 8.866 8.407 0.459 RESID 84 (I): HA 5.032 5.032 4.278 0.754 RESID 84 (I): CA 58.584 58.584 59.578 -0.994 RESID 84 (I): CB 37.842 37.842 37.841 0.001 RESID 84 (I): H 8.715 8.715 8.671 0.044 RESID 85 (T): HA 4.403 4.403 4.264 0.139 RESID 85 (T): CA 64.356 64.356 62.003 2.353 RESID 85 (T): CB 69.979 69.979 69.958 0.021 RESID 85 (T): H 11.063 11.063 8.349 2.714 RESID 86 (H): HA 4.702 4.702 4.878 -0.176 RESID 86 (H): CB 28.009 28.009 31.123 -3.114 RESID 87 (A): HA 4.349 4.349 4.524 -0.175 RESID 87 (A): CA 51.960 51.960 51.371 0.589 RESID 87 (A): CB 17.679 17.679 18.457 -0.778 RESID 87 (A): H 8.799 8.799 8.561 0.238 RESID 88 (H): HA 5.411 5.411 4.719 0.692 RESID 88 (H): CA 52.906 52.906 55.193 -2.287 RESID 88 (H): CB 36.401 36.401 33.957 2.444 RESID 88 (H): H 6.125 6.125 8.107 -1.982 RESID 89 (A): HA 3.785 3.785 4.133 -0.348 RESID 89 (A): CA 56.391 56.391 54.855 1.536 RESID 89 (A): CB 20.186 20.186 19.211 0.975 RESID 90 (D): HA 2.755 2.755 3.484 -0.729 RESID 90 (D): CA 56.120 56.120 53.625 2.495 RESID 90 (D): CB 34.965 34.965 39.679 -4.715 RESID 90 (D): H 8.595 8.595 8.592 0.003 RESID 91 (R): HA 3.955 3.955 4.720 -0.765 RESID 91 (R): CA 54.973 54.973 56.082 -1.109 RESID 91 (R): CB 33.670 33.670 32.737 0.933 RESID 91 (R): H 6.699 6.699 7.831 -1.132 RESID 92 (I): HA 3.946 3.946 4.448 -0.502 RESID 92 (I): CA 61.175 61.175 60.227 0.948 RESID 92 (I): CB 42.947 42.947 36.287 6.660 RESID 92 (I): H 7.609 7.609 7.631 -0.022 RESID 93 (G): CA 47.620 47.620 47.389 0.231 RESID 93 (G): H 8.290 8.290 7.840 0.450 RESID 94 (G): CA 44.662 44.662 44.111 0.551 RESID 94 (G): H 7.264 7.264 8.033 -0.769 RESID 95 (I): HA 3.922 3.922 3.670 0.252 RESID 95 (I): CA 64.048 64.048 63.843 0.205 RESID 95 (I): CB 38.544 38.544 38.365 0.179 RESID 95 (I): H 8.144 8.144 8.275 -0.131 RESID 96 (K): HA 3.937 3.937 4.085 -0.148 RESID 96 (K): CA 61.586 61.586 58.841 2.745 RESID 96 (K): CB 31.783 31.783 31.769 0.014 RESID 96 (K): H 9.235 9.235 8.615 0.620 RESID 97 (T): HA 3.836 3.836 4.372 -0.536 RESID 97 (T): CA 67.649 67.649 64.314 3.335 RESID 97 (T): CB 68.340 68.340 69.457 -1.117 RESID 97 (T): H 7.922 7.922 7.841 0.081 RESID 98 (L): HA 3.797 3.797 4.305 -0.508 RESID 98 (L): CA 58.337 58.337 57.240 1.097 RESID 98 (L): CB 39.572 39.572 41.724 -2.152 RESID 98 (L): H 7.707 7.707 8.195 -0.488 RESID 99 (K): HA 4.090 4.090 4.361 -0.271 RESID 99 (K): H 8.288 8.288 8.048 0.240 RESID 100 (E): HA 4.091 4.091 4.307 -0.216 RESID 100 (E): CA 59.684 59.684 57.861 1.823 RESID 100 (E): CB 29.818 29.818 29.959 -0.141 RESID 100 (E): H 8.482 8.482 8.295 0.187 RESID 101 (R): HA 4.413 4.413 4.162 0.251 RESID 101 (R): CA 55.872 55.872 57.510 -1.638 RESID 101 (R): CB 31.812 31.812 31.010 0.802 RESID 101 (R): H 7.492 7.492 7.617 -0.125 RESID 102 (G): CA 46.580 46.580 44.745 1.835 RESID 102 (G): H 7.870 7.870 7.652 0.218 RESID 103 (I): HA 3.591 3.591 4.383 -0.792 RESID 103 (I): CA 61.687 61.687 59.830 1.857 RESID 103 (I): CB 38.605 38.605 40.088 -1.483 RESID 103 (I): H 8.077 8.077 8.501 -0.424 RESID 104 (K): HA 3.982 3.982 4.432 -0.450 RESID 104 (K): CA 57.339 57.339 55.203 2.135 RESID 104 (K): CB 33.325 33.325 33.635 -0.310 RESID 104 (K): H 7.430 7.430 8.238 -0.808 RESID 105 (A): HA 4.940 4.940 5.040 -0.100 RESID 105 (A): CA 49.531 49.531 50.635 -1.103 RESID 105 (A): CB 18.313 18.313 19.340 -1.027 RESID 105 (A): H 8.607 8.607 8.854 -0.247 RESID 106 (H): HA 5.099 5.099 4.629 0.470 RESID 106 (H): CA 56.337 56.337 57.069 -0.731 RESID 106 (H): CB 29.845 29.845 30.960 -1.115 RESID 106 (H): H 9.275 9.275 8.664 0.611 RESID 107 (S): HA 4.984 4.984 4.586 0.398 RESID 107 (S): CA 58.758 58.758 57.548 1.210 RESID 107 (S): CB 67.454 67.454 65.208 2.246 RESID 107 (S): H 8.499 8.499 8.341 0.158 RESID 108 (T): HA 4.884 4.884 4.761 0.123 RESID 108 (T): CA 62.078 62.078 60.498 1.580 RESID 108 (T): CB 70.692 70.692 69.717 0.975 RESID 108 (T): H 10.133 10.133 8.273 1.860 RESID 109 (A): HA 4.142 4.142 4.054 0.088 RESID 109 (A): CA 56.112 56.112 55.225 0.887 RESID 109 (A): CB 18.161 18.161 18.437 -0.276 RESID 109 (A): H 9.023 9.023 8.578 0.445 RESID 110 (L): HA 4.214 4.214 4.088 0.126 RESID 110 (L): CA 58.030 58.030 57.483 0.547 RESID 110 (L): CB 41.126 41.126 41.472 -0.346 RESID 110 (L): H 8.186 8.186 8.168 0.018 RESID 111 (T): HA 4.072 4.072 4.052 0.020 RESID 111 (T): CA 66.640 66.640 65.644 0.996 RESID 111 (T): CB 67.838 67.838 68.245 -0.407 RESID 111 (T): H 8.100 8.100 7.873 0.227 RESID 112 (A): HA 3.830 3.830 4.520 -0.690 RESID 112 (A): CA 56.145 56.145 52.231 3.914 RESID 112 (A): CB 17.510 17.510 18.815 -1.305 RESID 112 (A): H 7.431 7.431 7.292 0.139 RESID 113 (E): HA 4.080 4.080 4.387 -0.307 RESID 113 (E): CA 59.571 59.571 56.963 2.608 RESID 113 (E): CB 29.823 29.823 30.817 -0.994 RESID 113 (E): H 7.959 7.959 8.198 -0.239 RESID 114 (L): HA 4.059 4.059 4.659 -0.600 RESID 114 (L): CA 58.025 58.025 55.220 2.805 RESID 114 (L): CB 41.384 41.384 41.077 0.307 RESID 114 (L): H 8.502 8.502 7.564 0.938 RESID 115 (A): HA 4.081 4.081 4.152 -0.071 RESID 115 (A): CA 56.410 56.410 55.149 1.261 RESID 115 (A): CB 18.856 18.856 18.420 0.436 RESID 115 (A): H 8.825 8.825 8.117 0.708 RESID 116 (K): HA 4.341 4.341 4.414 -0.073 RESID 116 (K): CA 59.528 59.528 58.541 0.987 RESID 116 (K): CB 32.562 32.562 31.835 0.727 RESID 116 (K): H 7.623 7.623 8.267 -0.644 RESID 117 (K): HA 4.093 4.093 4.066 0.027 RESID 117 (K): CA 59.476 59.476 58.860 0.616 RESID 117 (K): CB 32.736 32.736 31.766 0.970 RESID 117 (K): H 8.064 8.064 8.168 -0.104 RESID 118 (N): HA 4.885 4.885 4.695 0.190 RESID 118 (N): CA 53.574 53.574 53.794 -0.220 RESID 118 (N): CB 39.801 39.801 39.661 0.140 RESID 118 (N): H 7.952 7.952 7.950 0.002 RESID 119 (G): CA 46.203 46.203 44.685 1.518 RESID 119 (G): H 7.761 7.761 7.520 0.241 RESID 120 (Y): HA 4.813 4.813 4.665 0.148 RESID 120 (Y): CA 57.818 57.818 57.042 0.776 RESID 120 (Y): CB 40.701 40.701 39.549 1.152 RESID 120 (Y): H 8.246 8.246 7.848 0.398 RESID 121 (E): HA 4.141 4.141 4.322 -0.181 RESID 121 (E): CA 57.223 57.223 55.542 1.681 RESID 121 (E): CB 30.552 30.552 30.413 0.139 RESID 121 (E): H 7.984 7.984 8.808 -0.824 RESID 122 (E): HA 4.383 4.383 4.579 -0.196 RESID 122 (E): CA 55.488 55.488 53.214 2.274 RESID 122 (E): CB 31.831 31.831 29.875 1.956 RESID 122 (E): H 8.252 8.252 8.519 -0.267 RESID 123 (P): HA 4.736 4.736 4.314 0.422 RESID 123 (P): CB 31.276 31.276 32.830 -1.554 RESID 124 (L): HA 3.992 3.992 3.941 0.051 RESID 124 (L): CA 58.045 58.045 56.247 1.798 RESID 124 (L): CB 44.224 44.224 41.826 2.398 RESID 124 (L): H 8.782 8.782 8.277 0.505 RESID 125 (G): CA 47.343 47.343 46.099 1.244 RESID 125 (G): H 7.380 7.380 7.848 -0.468 RESID 126 (D): HA 4.453 4.453 4.718 -0.265 RESID 126 (D): CA 54.623 54.623 53.492 1.131 RESID 126 (D): CB 40.482 40.482 40.452 0.030 RESID 126 (D): H 9.730 9.730 8.010 1.720 RESID 127 (L): HA 4.394 4.394 4.698 -0.304 RESID 127 (L): CA 54.980 54.980 53.413 1.567 RESID 127 (L): CB 41.331 41.331 44.700 -3.369 RESID 127 (L): H 8.495 8.495 7.592 0.903 RESID 128 (Q): HA 4.523 4.523 4.560 -0.037 RESID 128 (Q): CA 54.631 54.631 55.576 -0.945 RESID 128 (Q): CB 29.933 29.933 30.043 -0.110 RESID 128 (Q): H 7.918 7.918 8.488 -0.570 RESID 129 (T): HA 4.411 4.411 4.165 0.246 RESID 129 (T): CA 68.993 68.993 66.178 2.815 RESID 129 (T): CB 67.810 67.810 68.717 -0.907 RESID 129 (T): H 8.406 8.406 8.236 0.170 RESID 130 (V): HA 5.127 5.127 4.490 0.637 RESID 130 (V): CA 62.323 62.323 61.048 1.275 RESID 130 (V): CB 34.776 34.776 32.235 2.541 RESID 130 (V): H 7.544 7.544 7.863 -0.319 RESID 131 (T): HA 4.699 4.699 4.649 0.050 RESID 131 (T): CB 71.610 71.610 71.159 0.451 RESID 131 (T): H 8.658 8.658 8.349 0.309 RESID 132 (N): HA 5.386 5.386 5.023 0.363 RESID 132 (N): CA 53.824 53.824 52.755 1.069 RESID 132 (N): CB 41.101 41.101 40.537 0.564 RESID 132 (N): H 8.973 8.973 8.439 0.534 RESID 133 (L): HA 4.505 4.505 4.495 0.010 RESID 133 (L): CA 53.926 53.926 53.278 0.648 RESID 133 (L): CB 45.807 45.807 44.232 1.575 RESID 133 (L): H 9.203 9.203 8.517 0.686 RESID 134 (K): HA 4.791 4.791 4.742 0.049 RESID 134 (K): CA 55.768 55.768 55.258 0.510 RESID 134 (K): CB 35.159 35.159 34.812 0.347 RESID 134 (K): H 8.014 8.014 7.709 0.305 RESID 135 (F): HA 4.815 4.815 4.607 0.208 RESID 135 (F): CA 55.734 55.734 57.021 -1.287 RESID 135 (F): CB 41.083 41.083 39.471 1.613 RESID 135 (F): H 8.700 8.700 8.590 0.110 RESID 136 (G): CA 47.889 47.889 44.960 2.929 RESID 136 (G): H 8.844 8.844 8.286 0.558 RESID 137 (N): HA 4.710 4.710 4.375 0.335 RESID 137 (N): CB 38.567 38.567 38.245 0.322 RESID 138 (M): HA 5.112 5.112 4.756 0.356 RESID 138 (M): CA 55.276 55.276 53.896 1.380 RESID 138 (M): CB 34.375 34.375 34.033 0.342 RESID 138 (M): H 8.281 8.281 7.744 0.537 RESID 139 (K): HA 4.757 4.757 4.737 0.020 RESID 139 (K): CB 35.153 35.153 33.442 1.711 RESID 139 (K): H 7.912 7.912 8.577 -0.665 RESID 140 (V): HA 4.673 4.673 4.529 0.144 RESID 140 (V): CB 36.675 36.675 34.188 2.487 RESID 140 (V): H 8.641 8.641 7.949 0.692 RESID 141 (E): HA 5.797 5.797 5.352 0.445 RESID 141 (E): CA 54.443 54.443 54.326 0.117 RESID 141 (E): CB 34.480 34.480 33.469 1.011 RESID 141 (E): H 9.505 9.505 9.046 0.459 RESID 142 (T): HA 5.456 5.456 4.959 0.497 RESID 142 (T): CA 60.767 60.767 61.421 -0.654 RESID 142 (T): CB 69.189 69.189 70.518 -1.329 RESID 142 (T): H 9.574 9.574 8.239 1.335 RESID 143 (F): HA 6.015 6.015 4.861 1.154 RESID 143 (F): CA 54.928 54.928 58.204 -3.276 RESID 143 (F): CB 43.210 43.210 42.796 0.414 RESID 143 (F): H 8.716 8.716 7.891 0.825 RESID 144 (Y): HA 5.259 5.259 4.731 0.528 RESID 144 (Y): CA 53.578 53.578 52.939 0.639 RESID 144 (Y): CB 38.782 38.782 38.754 0.028 RESID 144 (Y): H 8.822 8.822 8.205 0.617 RESID 145 (P): HA 3.721 3.721 3.838 -0.117 RESID 145 (P): CA 62.689 62.689 62.885 -0.196 RESID 145 (P): CB 32.733 32.733 32.221 0.512 RESID 146 (G): CA 43.650 43.650 44.015 -0.365 RESID 147 (K): HA 4.046 4.046 4.387 -0.341 RESID 147 (K): CA 56.338 56.338 56.251 0.087 RESID 147 (K): CB 34.464 34.464 33.308 1.156 RESID 147 (K): H 7.888 7.888 8.088 -0.200 RESID 148 (G): CA 47.784 47.784 46.450 1.333 RESID 148 (G): H 7.902 7.902 8.138 -0.236 RESID 149 (H): HA 3.054 3.054 3.365 -0.311 RESID 149 (H): CA 59.464 59.464 57.810 1.654 RESID 149 (H): CB 27.613 27.613 30.619 -3.006 RESID 149 (H): H 6.713 6.713 7.595 -0.882 RESID 150 (T): HA 4.663 4.663 4.694 -0.031 RESID 150 (T): CB 73.401 73.401 71.760 1.641 RESID 150 (T): H 7.394 7.394 7.115 0.279 RESID 151 (E): HA 3.529 3.529 4.390 -0.861 RESID 151 (E): CA 58.556 58.556 58.018 0.538 RESID 151 (E): CB 30.848 30.848 30.096 0.752 RESID 151 (E): H 9.758 9.758 8.874 0.884 RESID 152 (D): HA 4.467 4.467 4.730 -0.263 RESID 152 (D): CA 53.927 53.927 52.923 1.004 RESID 152 (D): CB 42.095 42.095 42.196 -0.101 RESID 152 (D): H 9.582 9.582 7.650 1.932 RESID 153 (N): HA 4.685 4.685 4.763 -0.078 RESID 153 (N): CB 39.479 39.479 38.784 0.695 RESID 153 (N): H 6.489 6.489 7.906 -1.417 RESID 154 (I): HA 5.409 5.409 5.013 0.396 RESID 154 (I): CA 60.070 60.070 59.258 0.812 RESID 154 (I): CB 42.288 42.288 42.416 -0.128 RESID 154 (I): H 8.274 8.274 7.750 0.524 RESID 155 (V): HA 5.109 5.109 4.728 0.381 RESID 155 (V): CA 59.161 59.161 60.370 -1.209 RESID 155 (V): CB 33.993 33.993 34.974 -0.981 RESID 155 (V): H 9.170 9.170 8.463 0.707 RESID 156 (V): HA 5.128 5.128 4.234 0.894 RESID 156 (V): CA 61.281 61.281 63.012 -1.731 RESID 156 (V): CB 35.034 35.034 32.245 2.789 RESID 156 (V): H 7.945 7.945 8.133 -0.188 RESID 157 (W): HA 5.538 5.538 5.344 0.194 RESID 157 (W): CA 54.631 54.631 55.276 -0.645 RESID 157 (W): CB 34.499 34.499 33.645 0.854 RESID 157 (W): H 10.210 10.210 9.336 0.874 RESID 158 (L): HA 5.175 5.175 4.684 0.490 RESID 158 (L): CA 50.707 50.707 51.330 -0.623 RESID 158 (L): CB 41.517 41.517 43.590 -2.073 RESID 158 (L): H 7.972 7.972 8.415 -0.443 RESID 159 (P): HA 3.677 3.677 4.230 -0.553 RESID 159 (P): CA 64.344 64.344 63.801 0.543 RESID 159 (P): CB 32.898 32.898 31.937 0.961 RESID 160 (Q): HA 3.935 3.935 3.938 -0.003 RESID 160 (Q): CA 57.495 57.495 57.214 0.281 RESID 160 (Q): CB 28.617 28.617 28.989 -0.372 RESID 160 (Q): H 8.800 8.800 8.172 0.628 RESID 161 (Y): HA 4.698 4.698 4.560 0.138 RESID 161 (Y): CB 42.442 42.442 39.074 3.369 RESID 161 (Y): H 6.788 6.788 7.205 -0.417 RESID 162 (N): HA 3.369 3.369 3.758 -0.389 RESID 162 (N): CA 55.070 55.070 54.446 0.624 RESID 162 (N): CB 36.210 36.210 37.057 -0.848 RESID 162 (N): H 7.515 7.515 8.050 -0.535 RESID 163 (I): HA 4.525 4.525 4.413 0.112 RESID 163 (I): CA 60.702 60.702 61.517 -0.815 RESID 163 (I): CB 41.734 41.734 39.425 2.309 RESID 163 (I): H 6.222 6.222 7.163 -0.941 RESID 164 (L): HA 5.318 5.318 5.480 -0.162 RESID 164 (L): CA 52.946 52.946 52.856 0.090 RESID 164 (L): CB 46.438 46.438 47.052 -0.614 RESID 164 (L): H 8.891 8.891 9.164 -0.273 RESID 165 (V): HA 4.307 4.307 4.628 -0.321 RESID 165 (V): CA 62.304 62.304 61.378 0.926 RESID 165 (V): CB 30.070 30.070 31.252 -1.182 RESID 165 (V): H 10.410 10.410 8.399 2.011 RESID 166 (G): CA 46.043 46.043 46.260 -0.217 RESID 166 (G): H 8.498 8.498 8.813 -0.315 RESID 167 (G): CA 45.572 45.572 44.899 0.673 RESID 167 (G): H 7.850 7.850 7.973 -0.123 RESID 168 (C): HA 4.390 4.390 4.109 0.281 RESID 168 (C): CA 62.028 62.028 62.414 -0.386 RESID 168 (C): CB 27.570 27.570 25.831 1.739 RESID 168 (C): H 8.294 8.294 8.641 -0.347 RESID 169 (L): HA 3.938 3.938 4.586 -0.648 RESID 169 (L): CA 56.617 56.617 57.855 -1.238 RESID 169 (L): CB 44.233 44.233 42.525 1.708 RESID 169 (L): H 6.691 6.691 8.123 -1.432 RESID 170 (V): HA 4.458 4.458 4.433 0.025 RESID 170 (V): CA 60.979 60.979 60.361 0.618 RESID 170 (V): CB 34.100 34.100 31.454 2.646 RESID 170 (V): H 7.590 7.590 7.720 -0.130 RESID 171 (K): H 8.497 8.497 8.313 0.184 RESID 172 (S): HA 4.545 4.545 4.755 -0.210 RESID 172 (S): CA 58.000 58.000 57.253 0.747 RESID 172 (S): CB 64.511 64.511 65.342 -0.831 RESID 172 (S): H 8.291 8.291 8.287 0.004 RESID 173 (T): HA 3.161 3.161 4.279 -1.118 RESID 173 (T): CA 65.228 65.228 65.305 -0.077 RESID 173 (T): CB 68.382 68.382 68.750 -0.368 RESID 173 (T): H 8.340 8.340 9.008 -0.668 RESID 174 (S): HA 4.307 4.307 4.610 -0.303 RESID 174 (S): CA 59.126 59.126 57.474 1.652 RESID 174 (S): CB 63.675 63.675 62.742 0.933 RESID 174 (S): H 7.940 7.940 8.367 -0.427 RESID 175 (A): HA 4.521 4.521 4.691 -0.170 RESID 175 (A): CA 52.975 52.975 51.216 1.759 RESID 175 (A): CB 19.955 19.955 21.553 -1.598 RESID 175 (A): H 7.733 7.733 7.687 0.046 RESID 176 (K): HA 4.581 4.581 4.423 0.158 RESID 176 (K): CA 55.233 55.233 56.230 -0.997 RESID 176 (K): CB 33.382 33.382 33.512 -0.130 RESID 176 (K): H 8.903 8.903 8.501 0.402 RESID 177 (D): HA 4.684 4.684 4.687 -0.003 RESID 177 (D): CB 43.202 43.202 43.353 -0.151 RESID 177 (D): H 7.858 7.858 7.526 0.332 RESID 178 (L): HA 3.985 3.985 4.255 -0.270 RESID 178 (L): CA 56.328 56.328 55.548 0.780 RESID 178 (L): CB 42.563 42.563 42.351 0.212 RESID 178 (L): H 8.430 8.430 8.402 0.028 RESID 179 (G): CA 45.711 45.711 44.461 1.250 RESID 179 (G): H 8.880 8.880 7.831 1.049 RESID 180 (N): HA 4.772 4.772 4.609 0.163 RESID 180 (N): CA 54.360 54.360 53.707 0.653 RESID 180 (N): CB 38.302 38.302 38.817 -0.515 RESID 181 (V): HA 4.706 4.706 4.442 0.264 RESID 181 (V): CB 31.764 31.764 32.052 -0.288 RESID 181 (V): H 8.776 8.776 8.152 0.624 RESID 182 (A): HA 4.138 4.138 4.023 0.115 RESID 182 (A): CA 56.081 56.081 54.677 1.404 RESID 182 (A): CB 18.661 18.661 18.796 -0.135 RESID 182 (A): H 8.170 8.170 7.717 0.453 RESID 183 (D): HA 4.941 4.941 4.511 0.430 RESID 183 (D): CA 53.039 53.039 53.125 -0.086 RESID 183 (D): CB 42.226 42.226 41.871 0.355 RESID 183 (D): H 7.837 7.837 8.519 -0.682 RESID 184 (A): HA 4.356 4.356 4.103 0.253 RESID 184 (A): CA 51.689 51.689 50.573 1.116 RESID 184 (A): CB 22.565 22.565 21.078 1.487 RESID 184 (A): H 6.954 6.954 6.829 0.125 RESID 185 (Y): HA 4.599 4.599 4.738 -0.139 RESID 185 (Y): CA 57.120 57.120 57.061 0.059 RESID 185 (Y): CB 38.673 38.673 38.078 0.595 RESID 185 (Y): H 8.883 8.883 8.565 0.318 RESID 186 (V): HA 4.099 4.099 3.982 0.117 RESID 186 (V): CA 67.481 67.481 65.529 1.952 RESID 186 (V): CB 31.929 31.929 31.655 0.274 RESID 186 (V): H 8.659 8.659 8.748 -0.089 RESID 187 (N): HA 4.780 4.780 4.630 0.150 RESID 187 (N): CA 55.924 55.924 55.580 0.344 RESID 187 (N): CB 38.271 38.271 38.411 -0.140 RESID 187 (N): H 8.861 8.861 8.535 0.326 RESID 188 (E): HA 4.504 4.504 4.565 -0.061 RESID 188 (E): CA 58.248 58.248 56.289 1.958 RESID 188 (E): CB 31.277 31.277 30.450 0.827 RESID 188 (E): H 7.894 7.894 8.042 -0.148 RESID 189 (W): HA 4.717 4.717 4.574 0.143 RESID 189 (W): CB 31.079 31.079 29.393 1.686 RESID 189 (W): H 7.922 7.922 8.710 -0.788 RESID 190 (S): HA 4.002 4.002 4.126 -0.124 RESID 190 (S): CA 62.411 62.411 61.305 1.106 RESID 190 (S): CB 62.212 62.212 62.781 -0.569 RESID 190 (S): H 8.582 8.582 8.124 0.458 RESID 191 (T): HA 4.016 4.016 4.181 -0.165 RESID 191 (T): CA 66.619 66.619 65.915 0.704 RESID 191 (T): CB 68.763 68.763 68.727 0.036 RESID 191 (T): H 7.603 7.603 8.104 -0.501 RESID 192 (S): HA 4.230 4.230 4.185 0.045 RESID 192 (S): CA 62.522 62.522 61.032 1.490 RESID 192 (S): CB 62.300 62.300 63.230 -0.930 RESID 192 (S): H 8.461 8.461 7.992 0.469 RESID 193 (I): HA 3.731 3.731 3.910 -0.179 RESID 193 (I): CA 64.669 64.669 63.020 1.649 RESID 193 (I): CB 36.122 36.122 36.385 -0.263 RESID 193 (I): H 8.164 8.164 8.371 -0.207 RESID 194 (E): HA 4.049 4.049 4.049 -0.000 RESID 194 (E): CA 60.830 60.830 59.460 1.370 RESID 194 (E): CB 29.302 29.302 28.966 0.336 RESID 194 (E): H 8.631 8.631 7.945 0.686 RESID 195 (N): HA 4.542 4.542 4.712 -0.170 RESID 195 (N): CA 55.906 55.906 55.252 0.654 RESID 195 (N): CB 37.672 37.672 38.532 -0.860 RESID 195 (N): H 8.655 8.655 7.730 0.925 RESID 196 (V): HA 3.591 3.591 4.146 -0.555 RESID 196 (V): CA 67.745 67.745 64.092 3.653 RESID 196 (V): CB 31.762 31.762 31.473 0.289 RESID 196 (V): H 7.733 7.733 8.033 -0.300 RESID 197 (L): HA 4.000 4.000 4.800 -0.800 RESID 197 (L): CA 57.727 57.727 55.664 2.063 RESID 197 (L): CB 42.667 42.667 42.029 0.638 RESID 197 (L): H 8.166 8.166 7.261 0.905 RESID 198 (K): HA 3.946 3.946 4.357 -0.411 RESID 198 (K): CA 58.239 58.239 57.181 1.058 RESID 198 (K): CB 33.405 33.405 32.931 0.474 RESID 198 (K): H 8.015 8.015 7.553 0.462 RESID 199 (R): HA 3.613 3.613 4.408 -0.795 RESID 199 (R): CA 58.809 58.809 57.838 0.971 RESID 199 (R): CB 30.691 30.691 32.547 -1.856 RESID 199 (R): H 7.088 7.088 7.635 -0.547 RESID 200 (Y): HA 4.414 4.414 4.344 0.070 RESID 200 (Y): CA 55.158 55.158 56.095 -0.937 RESID 200 (Y): CB 36.936 36.936 35.866 1.070 RESID 200 (Y): H 7.236 7.236 7.786 -0.550 RESID 201 (R): HA 4.256 4.256 4.151 0.105 RESID 201 (R): CA 57.356 57.356 58.105 -0.750 RESID 201 (R): CB 30.966 30.966 30.667 0.299 RESID 201 (R): H 7.847 7.847 7.364 0.483 RESID 202 (N): HA 4.965 4.965 4.549 0.416 RESID 202 (N): CA 52.781 52.781 54.023 -1.242 RESID 202 (N): CB 38.880 38.880 37.752 1.128 RESID 202 (N): H 8.518 8.518 8.338 0.180 RESID 203 (I): HA 4.075 4.075 4.650 -0.575 RESID 203 (I): CA 63.082 63.082 60.707 2.375 RESID 203 (I): CB 41.373 41.373 40.758 0.615 RESID 203 (I): H 8.216 8.216 8.046 0.170 RESID 204 (N): HA 5.117 5.117 4.584 0.533 RESID 204 (N): CA 54.624 54.624 54.846 -0.222 RESID 204 (N): CB 40.022 40.022 39.654 0.368 RESID 204 (N): H 9.379 9.379 9.164 0.215 RESID 205 (A): HA 4.989 4.989 4.718 0.271 RESID 205 (A): CA 51.751 51.751 52.333 -0.582 RESID 205 (A): CB 22.065 22.065 21.715 0.350 RESID 205 (A): H 7.410 7.410 7.346 0.064 RESID 206 (V): HA 5.295 5.295 4.482 0.813 RESID 206 (V): CA 60.433 60.433 61.644 -1.211 RESID 206 (V): CB 34.781 34.781 33.665 1.116 RESID 206 (V): H 8.749 8.749 8.391 0.358 RESID 207 (V): HA 4.614 4.614 4.500 0.114 RESID 207 (V): CB 34.005 34.005 32.114 1.891 RESID 207 (V): H 8.957 8.957 8.935 0.022 RESID 208 (P): HA 4.833 4.833 4.701 0.132 RESID 208 (P): CA 62.246 62.246 62.869 -0.623 RESID 208 (P): CB 32.790 32.790 32.518 0.272 RESID 209 (G): CA 47.562 47.562 45.223 2.339 RESID 209 (G): H 7.194 7.194 8.291 -1.097 RESID 210 (H): HA 4.567 4.567 5.387 -0.820 RESID 210 (H): CA 55.305 55.305 55.330 -0.025 RESID 210 (H): CB 31.061 31.061 33.274 -2.213 RESID 210 (H): H 7.725 7.725 7.445 0.280 RESID 211 (G): CA 44.100 44.100 45.378 -1.278 RESID 211 (G): H 9.240 9.240 8.427 0.813 RESID 212 (E): HA 4.255 4.255 4.529 -0.274 RESID 212 (E): CA 57.416 57.416 54.957 2.459 RESID 212 (E): CB 30.621 30.621 32.006 -1.385 RESID 212 (E): H 8.272 8.272 7.968 0.304 RESID 213 (V): HA 3.916 3.916 4.185 -0.269 RESID 213 (V): CA 64.124 64.124 63.273 0.851 RESID 213 (V): CB 32.553 32.553 32.072 0.481 RESID 213 (V): H 8.336 8.336 8.404 -0.068 RESID 214 (G): CA 46.137 46.137 45.965 0.172 RESID 214 (G): H 8.127 8.127 8.871 -0.744 RESID 215 (D): HA 4.916 4.916 4.768 0.148 RESID 215 (D): CA 52.956 52.956 53.284 -0.328 RESID 215 (D): CB 41.904 41.904 41.921 -0.017 RESID 215 (D): H 8.396 8.396 7.691 0.705 RESID 216 (K): HA 3.964 3.964 4.038 -0.074 RESID 216 (K): CA 60.209 60.209 58.987 1.222 RESID 216 (K): CB 32.629 32.629 31.708 0.921 RESID 216 (K): H 8.658 8.658 8.756 -0.098 RESID 217 (G): CA 47.400 47.400 46.747 0.653 RESID 217 (G): H 9.270 9.270 8.745 0.525 RESID 218 (L): HA 4.278 4.278 4.228 0.050 RESID 218 (L): CA 59.919 59.919 57.031 2.888 RESID 218 (L): CB 41.844 41.844 41.970 -0.126 RESID 218 (L): H 8.500 8.500 7.752 0.748 RESID 219 (L): HA 4.052 4.052 4.099 -0.047 RESID 219 (L): CA 60.061 60.061 58.715 1.345 RESID 219 (L): CB 40.768 40.768 41.897 -1.129 RESID 219 (L): H 8.055 8.055 7.843 0.212 RESID 220 (L): HA 4.098 4.098 3.996 0.102 RESID 220 (L): CA 58.225 58.225 58.019 0.206 RESID 220 (L): CB 40.447 40.447 40.875 -0.428 RESID 220 (L): H 6.978 6.978 7.556 -0.578 RESID 221 (H): HA 4.525 4.525 4.402 0.122 RESID 221 (H): CA 58.983 58.983 59.036 -0.053 RESID 221 (H): CB 30.038 30.038 29.377 0.661 RESID 221 (H): H 8.833 8.833 7.786 1.047 RESID 222 (T): HA 4.457 4.457 3.858 0.599 RESID 222 (T): CA 68.959 68.959 66.279 2.680 RESID 222 (T): CB 68.872 68.872 68.578 0.294 RESID 222 (T): H 7.693 7.693 7.747 -0.054 RESID 223 (L): HA 3.916 3.916 4.031 -0.115 RESID 223 (L): CA 58.587 58.587 58.037 0.550 RESID 223 (L): CB 41.673 41.673 41.400 0.273 RESID 223 (L): H 7.479 7.479 7.596 -0.117 RESID 224 (D): HA 4.359 4.359 4.496 -0.137 RESID 224 (D): CA 57.672 57.672 56.615 1.057 RESID 224 (D): CB 40.495 40.495 41.246 -0.751 RESID 224 (D): H 7.707 7.707 7.730 -0.023 RESID 225 (L): HA 3.991 3.991 4.441 -0.450 RESID 225 (L): CA 56.484 56.484 54.953 1.531 RESID 225 (L): CB 42.498 42.498 43.705 -1.206 RESID 225 (L): H 7.405 7.405 7.533 -0.128 RESID 226 (L): HA 4.055 4.055 4.587 -0.532 RESID 226 (L): CA 55.487 55.487 54.536 0.951 RESID 226 (L): CB 43.958 43.958 42.079 1.879 RESID 226 (L): H 7.078 7.078 8.012 -0.934 N HA C CA CB H RESID 4 (V): ----- 0.298 ----- -1.238 0.586 -0.018 RESID 5 (E): ----- -0.259 ----- 1.212 -0.164 0.101 RESID 6 (K): ----- -0.172 ----- 1.147 0.435 -0.131 RESID 7 (T): ----- -0.018 ----- -0.016 1.220 0.121 RESID 8 (V): ----- 0.881 ----- -2.069 2.704 0.286 RESID 9 (I): ----- 0.155 ----- -0.105 2.600 0.030 RESID 10 (K): ----- 0.561 ----- 0.004 3.203 0.058 RESID 11 (N): ----- 0.242 ----- -1.021 -0.928 0.235 RESID 12 (E): ----- 0.127 ----- 1.485 0.587 0.123 RESID 13 (T): ----- 0.175 ----- -1.214 0.713 -0.384 RESID 14 (G): ----- ----- ----- 0.876 ----- -0.389 RESID 15 (T): ----- -0.048 ----- -3.172 0.639 0.319 RESID 16 (I): ----- 0.462 ----- 0.863 3.729 -0.473 RESID 17 (S): ----- -0.062 ----- 0.250 1.206 0.995 RESID 18 (I): ----- 0.941 ----- -0.694 0.608 0.379 RESID 19 (S): ----- 0.919 ----- 0.122 1.516 1.090 RESID 20 (Q): ----- -0.151 ----- 2.951 1.899 -0.131 RESID 21 (L): ----- 0.590 ----- -0.273 0.803 0.256 RESID 22 (N): ----- -0.149 ----- -0.040 -0.063 0.880 RESID 23 (K): ----- -0.642 ----- 3.866 -1.835 ----- RESID 24 (N): ----- 0.265 ----- 1.541 -0.614 0.411 RESID 25 (V): ----- -0.340 ----- 1.406 -0.718 0.055 RESID 26 (W): ----- -0.124 ----- 0.242 -1.887 0.161 RESID 27 (V): ----- 0.228 ----- 0.548 1.326 1.430 RESID 28 (H): ----- 0.649 ----- -0.503 3.445 -0.155 RESID 29 (T): ----- 1.318 ----- -0.227 3.479 0.324 RESID 30 (E): ----- 1.470 ----- -1.231 3.466 0.699 RESID 31 (L): ----- 0.256 ----- ----- 0.648 0.722 RESID 32 (G): ----- ----- ----- -0.424 ----- 0.001 RESID 33 (S): ----- 0.354 ----- -0.841 0.436 -0.232 RESID 34 (F): ----- 0.418 ----- ----- 3.595 -0.544 RESID 35 (N): ----- -0.151 ----- -0.262 0.379 ----- RESID 36 (G): ----- ----- ----- 0.767 ----- 0.397 RESID 37 (E): ----- 0.147 ----- -0.038 2.457 -0.028 RESID 38 (A): ----- 0.575 ----- -1.184 -0.090 -0.251 RESID 39 (V): ----- 0.396 ----- 0.827 3.217 0.966 RESID 40 (P): ----- 0.728 ----- -0.187 1.090 ----- RESID 41 (S): ----- -0.289 ----- ----- 0.397 -0.002 RESID 42 (N): ----- 1.762 ----- -2.313 3.661 0.134 RESID 43 (G): ----- ----- ----- -0.490 ----- 0.547 RESID 44 (L): ----- 0.669 ----- -1.790 3.678 1.030 RESID 45 (V): ----- -0.270 ----- 1.355 2.598 1.380 RESID 46 (L): ----- 0.526 ----- -0.783 0.422 0.936 RESID 47 (N): ----- -0.157 ----- ----- -0.226 0.400 RESID 48 (T): ----- 0.556 ----- -0.439 0.477 -0.375 RESID 49 (S): ----- -0.308 ----- 1.564 -0.501 ----- RESID 50 (K): ----- 0.356 ----- ----- 0.473 0.423 RESID 51 (G): ----- ----- ----- -0.206 ----- -0.346 RESID 52 (L): ----- 0.769 ----- -1.433 1.088 0.975 RESID 53 (V): ----- -0.047 ----- 0.058 -0.214 0.973 RESID 54 (L): ----- 0.654 ----- -0.895 -0.897 0.817 RESID 55 (V): ----- 0.267 ----- 1.213 0.016 0.802 RESID 56 (D): ----- 0.467 ----- ----- 0.408 0.834 RESID 57 (S): ----- 0.023 ----- -3.391 1.325 -0.039 RESID 58 (S): ----- -0.057 ----- 0.577 -0.389 -0.587 RESID 59 (W): ----- -0.553 ----- -0.598 1.500 -1.082 RESID 60 (D): ----- -0.418 ----- -0.416 -1.458 -0.560 RESID 61 (D): ----- 0.370 ----- 1.567 1.945 -0.120 RESID 62 (K): ----- -0.026 ----- 1.649 0.559 -0.323 RESID 63 (L): ----- 0.006 ----- 0.477 2.273 1.734 RESID 64 (T): ----- 0.355 ----- 2.051 0.518 -0.566 RESID 65 (K): ----- -0.157 ----- 1.148 0.373 0.330 RESID 66 (E): ----- -0.086 ----- ----- 0.222 -0.155 RESID 67 (L): ----- -0.295 ----- 2.210 -1.042 0.942 RESID 68 (I): ----- -0.818 ----- 2.187 -0.673 0.334 RESID 69 (E): ----- -0.180 ----- 1.685 0.038 -0.077 RESID 70 (M): ----- -0.716 ----- 2.386 -0.521 0.809 RESID 71 (V): ----- -0.325 ----- 0.741 0.749 0.850 RESID 72 (E): ----- 0.054 ----- 1.961 0.129 0.991 RESID 74 (K): ----- -0.193 ----- 0.345 -0.741 -0.130 RESID 75 (F): ----- 0.076 ----- -0.106 -0.161 0.156 RESID 76 (Q): ----- 0.072 ----- -0.683 -0.037 -0.688 RESID 77 (K): ----- -0.047 ----- 0.492 2.888 -0.052 RESID 78 (R): ----- -0.037 ----- -0.850 0.440 -0.512 RESID 79 (V): ----- 0.620 ----- -0.791 0.288 1.398 RESID 80 (T): ----- 0.006 ----- 1.983 -0.424 0.948 RESID 81 (D): ----- 0.538 ----- -0.327 4.220 -0.303 RESID 82 (V): ----- 1.159 ----- -1.152 0.357 0.635 RESID 83 (I): ----- 0.012 ----- -0.066 2.062 0.459 RESID 84 (I): ----- 0.754 ----- -0.994 0.001 0.044 RESID 85 (T): ----- 0.139 ----- 2.353 0.021 2.714 RESID 86 (H): ----- -0.176 ----- ----- -3.114 ----- RESID 87 (A): ----- -0.175 ----- 0.589 -0.778 0.238 RESID 88 (H): ----- 0.692 ----- -2.287 2.444 -1.982 RESID 89 (A): ----- -0.348 ----- 1.536 0.975 ----- RESID 90 (D): ----- -0.729 ----- 2.495 -4.715 0.003 RESID 91 (R): ----- -0.765 ----- -1.109 0.933 -1.132 RESID 92 (I): ----- -0.502 ----- 0.948 6.660 -0.022 RESID 93 (G): ----- ----- ----- 0.231 ----- 0.450 RESID 94 (G): ----- ----- ----- 0.551 ----- -0.769 RESID 95 (I): ----- 0.252 ----- 0.205 0.179 -0.131 RESID 96 (K): ----- -0.148 ----- 2.745 0.014 0.620 RESID 97 (T): ----- -0.536 ----- 3.335 -1.117 0.081 RESID 98 (L): ----- -0.508 ----- 1.097 -2.152 -0.488 RESID 99 (K): ----- -0.271 ----- ----- ----- 0.240 RESID 100 (E): ----- -0.216 ----- 1.823 -0.141 0.187 RESID 101 (R): ----- 0.251 ----- -1.638 0.802 -0.125 RESID 102 (G): ----- ----- ----- 1.835 ----- 0.218 RESID 103 (I): ----- -0.792 ----- 1.857 -1.483 -0.424 RESID 104 (K): ----- -0.450 ----- 2.135 -0.310 -0.808 RESID 105 (A): ----- -0.100 ----- -1.103 -1.027 -0.247 RESID 106 (H): ----- 0.470 ----- -0.731 -1.115 0.611 RESID 107 (S): ----- 0.398 ----- 1.210 2.246 0.158 RESID 108 (T): ----- 0.123 ----- 1.580 0.975 1.860 RESID 109 (A): ----- 0.088 ----- 0.887 -0.276 0.445 RESID 110 (L): ----- 0.126 ----- 0.547 -0.346 0.018 RESID 111 (T): ----- 0.020 ----- 0.996 -0.407 0.227 RESID 112 (A): ----- -0.690 ----- 3.914 -1.305 0.139 RESID 113 (E): ----- -0.307 ----- 2.608 -0.994 -0.239 RESID 114 (L): ----- -0.600 ----- 2.805 0.307 0.938 RESID 115 (A): ----- -0.071 ----- 1.261 0.436 0.708 RESID 116 (K): ----- -0.073 ----- 0.987 0.727 -0.644 RESID 117 (K): ----- 0.027 ----- 0.616 0.970 -0.104 RESID 118 (N): ----- 0.190 ----- -0.220 0.140 0.002 RESID 119 (G): ----- ----- ----- 1.518 ----- 0.241 RESID 120 (Y): ----- 0.148 ----- 0.776 1.152 0.398 RESID 121 (E): ----- -0.181 ----- 1.681 0.139 -0.824 RESID 122 (E): ----- -0.196 ----- 2.274 1.956 -0.267 RESID 123 (P): ----- 0.422 ----- ----- -1.554 ----- RESID 124 (L): ----- 0.051 ----- 1.798 2.398 0.505 RESID 125 (G): ----- ----- ----- 1.244 ----- -0.468 RESID 126 (D): ----- -0.265 ----- 1.131 0.030 1.720 RESID 127 (L): ----- -0.304 ----- 1.567 -3.369 0.903 RESID 128 (Q): ----- -0.037 ----- -0.945 -0.110 -0.570 RESID 129 (T): ----- 0.246 ----- 2.815 -0.907 0.170 RESID 130 (V): ----- 0.637 ----- 1.275 2.541 -0.319 RESID 131 (T): ----- 0.050 ----- ----- 0.451 0.309 RESID 132 (N): ----- 0.363 ----- 1.069 0.564 0.534 RESID 133 (L): ----- 0.010 ----- 0.648 1.575 0.686 RESID 134 (K): ----- 0.049 ----- 0.510 0.347 0.305 RESID 135 (F): ----- 0.208 ----- -1.287 1.613 0.110 RESID 136 (G): ----- ----- ----- 2.929 ----- 0.558 RESID 137 (N): ----- 0.335 ----- ----- 0.322 ----- RESID 138 (M): ----- 0.356 ----- 1.380 0.342 0.537 RESID 139 (K): ----- 0.020 ----- ----- 1.711 -0.665 RESID 140 (V): ----- 0.144 ----- ----- 2.487 0.692 RESID 141 (E): ----- 0.445 ----- 0.117 1.011 0.459 RESID 142 (T): ----- 0.497 ----- -0.654 -1.329 1.335 RESID 143 (F): ----- 1.154 ----- -3.276 0.414 0.825 RESID 144 (Y): ----- 0.528 ----- 0.639 0.028 0.617 RESID 145 (P): ----- -0.117 ----- -0.196 0.512 ----- RESID 146 (G): ----- ----- ----- -0.365 ----- ----- RESID 147 (K): ----- -0.341 ----- 0.087 1.156 -0.200 RESID 148 (G): ----- ----- ----- 1.333 ----- -0.236 RESID 149 (H): ----- -0.311 ----- 1.654 -3.006 -0.882 RESID 150 (T): ----- -0.031 ----- ----- 1.641 0.279 RESID 151 (E): ----- -0.861 ----- 0.538 0.752 0.884 RESID 152 (D): ----- -0.263 ----- 1.004 -0.101 1.932 RESID 153 (N): ----- -0.078 ----- ----- 0.695 -1.417 RESID 154 (I): ----- 0.396 ----- 0.812 -0.128 0.524 RESID 155 (V): ----- 0.381 ----- -1.209 -0.981 0.707 RESID 156 (V): ----- 0.894 ----- -1.731 2.789 -0.188 RESID 157 (W): ----- 0.194 ----- -0.645 0.854 0.874 RESID 158 (L): ----- 0.490 ----- -0.623 -2.073 -0.443 RESID 159 (P): ----- -0.553 ----- 0.543 0.961 ----- RESID 160 (Q): ----- -0.003 ----- 0.281 -0.372 0.628 RESID 161 (Y): ----- 0.138 ----- ----- 3.369 -0.417 RESID 162 (N): ----- -0.389 ----- 0.624 -0.848 -0.535 RESID 163 (I): ----- 0.112 ----- -0.815 2.309 -0.941 RESID 164 (L): ----- -0.162 ----- 0.090 -0.614 -0.273 RESID 165 (V): ----- -0.321 ----- 0.926 -1.182 2.011 RESID 166 (G): ----- ----- ----- -0.217 ----- -0.315 RESID 167 (G): ----- ----- ----- 0.673 ----- -0.123 RESID 168 (C): ----- 0.281 ----- -0.386 1.739 -0.347 RESID 169 (L): ----- -0.648 ----- -1.238 1.708 -1.432 RESID 170 (V): ----- 0.025 ----- 0.618 2.646 -0.130 RESID 171 (K): ----- ----- ----- ----- ----- 0.184 RESID 172 (S): ----- -0.210 ----- 0.747 -0.831 0.004 RESID 173 (T): ----- -1.118 ----- -0.077 -0.368 -0.668 RESID 174 (S): ----- -0.303 ----- 1.652 0.933 -0.427 RESID 175 (A): ----- -0.170 ----- 1.759 -1.598 0.046 RESID 176 (K): ----- 0.158 ----- -0.997 -0.130 0.402 RESID 177 (D): ----- -0.003 ----- ----- -0.151 0.332 RESID 178 (L): ----- -0.270 ----- 0.780 0.212 0.028 RESID 179 (G): ----- ----- ----- 1.250 ----- 1.049 RESID 180 (N): ----- 0.163 ----- 0.653 -0.515 ----- RESID 181 (V): ----- 0.264 ----- ----- -0.288 0.624 RESID 182 (A): ----- 0.115 ----- 1.404 -0.135 0.453 RESID 183 (D): ----- 0.430 ----- -0.086 0.355 -0.682 RESID 184 (A): ----- 0.253 ----- 1.116 1.487 0.125 RESID 185 (Y): ----- -0.139 ----- 0.059 0.595 0.318 RESID 186 (V): ----- 0.117 ----- 1.952 0.274 -0.089 RESID 187 (N): ----- 0.150 ----- 0.344 -0.140 0.326 RESID 188 (E): ----- -0.061 ----- 1.958 0.827 -0.148 RESID 189 (W): ----- 0.143 ----- ----- 1.686 -0.788 RESID 190 (S): ----- -0.124 ----- 1.106 -0.569 0.458 RESID 191 (T): ----- -0.165 ----- 0.704 0.036 -0.501 RESID 192 (S): ----- 0.045 ----- 1.490 -0.930 0.469 RESID 193 (I): ----- -0.179 ----- 1.649 -0.263 -0.207 RESID 194 (E): ----- -0.000 ----- 1.370 0.336 0.686 RESID 195 (N): ----- -0.170 ----- 0.654 -0.860 0.925 RESID 196 (V): ----- -0.555 ----- 3.653 0.289 -0.300 RESID 197 (L): ----- -0.800 ----- 2.063 0.638 0.905 RESID 198 (K): ----- -0.411 ----- 1.058 0.474 0.462 RESID 199 (R): ----- -0.795 ----- 0.971 -1.856 -0.547 RESID 200 (Y): ----- 0.070 ----- -0.937 1.070 -0.550 RESID 201 (R): ----- 0.105 ----- -0.750 0.299 0.483 RESID 202 (N): ----- 0.416 ----- -1.242 1.128 0.180 RESID 203 (I): ----- -0.575 ----- 2.375 0.615 0.170 RESID 204 (N): ----- 0.533 ----- -0.222 0.368 0.215 RESID 205 (A): ----- 0.271 ----- -0.582 0.350 0.064 RESID 206 (V): ----- 0.813 ----- -1.211 1.116 0.358 RESID 207 (V): ----- 0.114 ----- ----- 1.891 0.022 RESID 208 (P): ----- 0.132 ----- -0.623 0.272 ----- RESID 209 (G): ----- ----- ----- 2.339 ----- -1.097 RESID 210 (H): ----- -0.820 ----- -0.025 -2.213 0.280 RESID 211 (G): ----- ----- ----- -1.278 ----- 0.813 RESID 212 (E): ----- -0.274 ----- 2.459 -1.385 0.304 RESID 213 (V): ----- -0.269 ----- 0.851 0.481 -0.068 RESID 214 (G): ----- ----- ----- 0.172 ----- -0.744 RESID 215 (D): ----- 0.148 ----- -0.328 -0.017 0.705 RESID 216 (K): ----- -0.074 ----- 1.222 0.921 -0.098 RESID 217 (G): ----- ----- ----- 0.653 ----- 0.525 RESID 218 (L): ----- 0.050 ----- 2.888 -0.126 0.748 RESID 219 (L): ----- -0.047 ----- 1.345 -1.129 0.212 RESID 220 (L): ----- 0.102 ----- 0.206 -0.428 -0.578 RESID 221 (H): ----- 0.122 ----- -0.053 0.661 1.047 RESID 222 (T): ----- 0.599 ----- 2.680 0.294 -0.054 RESID 223 (L): ----- -0.115 ----- 0.550 0.273 -0.117 RESID 224 (D): ----- -0.137 ----- 1.057 -0.751 -0.023 RESID 225 (L): ----- -0.450 ----- 1.531 -1.206 -0.128 RESID 226 (L): ----- -0.532 ----- 0.951 1.879 -0.934 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 242 Average Difference: -0.061 +/- 0.463 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: 1.416 ppm Count: 201 Average Difference: -0.528 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 201 Average Difference: -0.463 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 209 Average Difference: -0.172 +/- 0.653 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.520 -0.142 RESID 3 (K): CA 56.704 56.704 55.852 0.852 RESID 3 (K): CB 33.587 33.587 34.261 -0.674 RESID 4 (V): HA 4.166 4.166 4.591 -0.425 RESID 4 (V): CA 62.414 62.414 61.809 0.606 RESID 4 (V): CB 33.042 33.042 32.751 0.291 RESID 4 (V): H 8.207 8.207 8.360 -0.153 RESID 5 (E): HA 4.383 4.383 4.589 -0.206 RESID 5 (E): CA 56.474 56.474 55.901 0.573 RESID 5 (E): CB 30.900 30.900 31.856 -0.956 RESID 5 (E): H 8.496 8.496 8.448 0.048 RESID 6 (K): HA 4.445 4.445 4.748 -0.303 RESID 6 (K): CA 56.320 56.320 55.444 0.876 RESID 6 (K): CB 33.430 33.430 33.677 -0.247 RESID 6 (K): H 8.362 8.362 8.586 -0.224 RESID 7 (T): HA 4.306 4.306 4.131 0.175 RESID 7 (T): CA 63.537 63.537 64.454 -0.917 RESID 7 (T): CB 69.805 69.805 68.801 1.004 RESID 7 (T): H 8.335 8.335 8.088 0.247 RESID 8 (V): HA 5.140 5.140 4.352 0.788 RESID 8 (V): CA 61.566 61.566 63.082 -1.516 RESID 8 (V): CB 35.132 35.132 32.898 2.234 RESID 8 (V): H 8.098 8.098 7.571 0.527 RESID 9 (I): HA 4.495 4.495 4.371 0.124 RESID 9 (I): CA 60.651 60.651 60.824 -0.173 RESID 9 (I): CB 40.509 40.509 38.878 1.631 RESID 9 (I): H 9.300 9.300 8.331 0.969 RESID 10 (K): HA 5.588 5.588 5.333 0.255 RESID 10 (K): CA 54.756 54.756 54.800 -0.044 RESID 10 (K): CB 37.276 37.276 33.867 3.409 RESID 10 (K): H 8.561 8.561 8.375 0.186 RESID 11 (N): HA 4.809 4.809 4.492 0.317 RESID 11 (N): CA 51.953 51.953 52.557 -0.604 RESID 11 (N): CB 37.993 37.993 38.876 -0.882 RESID 11 (N): H 8.456 8.456 8.107 0.349 RESID 12 (E): HA 4.081 4.081 3.963 0.118 RESID 12 (E): CA 60.495 60.495 59.012 1.483 RESID 12 (E): CB 29.771 29.771 29.201 0.570 RESID 12 (E): H 8.941 8.941 8.798 0.143 RESID 13 (T): HA 4.334 4.334 4.157 0.177 RESID 13 (T): CA 61.759 61.759 62.930 -1.171 RESID 13 (T): CB 69.748 69.748 69.090 0.658 RESID 13 (T): H 7.430 7.430 7.778 -0.348 RESID 14 (G): CA 46.433 46.433 45.632 0.801 RESID 14 (G): H 7.677 7.677 8.354 -0.677 RESID 15 (T): HA 4.211 4.211 4.306 -0.095 RESID 15 (T): CA 63.409 63.409 65.360 -1.951 RESID 15 (T): CB 70.287 70.287 69.647 0.640 RESID 15 (T): H 8.167 8.167 7.840 0.327 RESID 16 (I): HA 5.053 5.053 4.747 0.306 RESID 16 (I): CA 61.456 61.456 60.196 1.260 RESID 16 (I): CB 41.838 41.838 40.210 1.628 RESID 16 (I): H 7.895 7.895 7.697 0.198 RESID 17 (S): HA 5.598 5.598 5.501 0.097 RESID 17 (S): CA 56.590 56.590 56.547 0.043 RESID 17 (S): CB 66.972 66.972 65.781 1.191 RESID 17 (S): H 9.156 9.156 8.437 0.719 RESID 18 (I): HA 5.890 5.890 4.930 0.960 RESID 18 (I): CA 59.634 59.634 60.079 -0.445 RESID 18 (I): CB 41.010 41.010 40.297 0.713 RESID 18 (I): H 9.435 9.435 8.598 0.837 RESID 19 (S): HA 5.660 5.660 4.732 0.928 RESID 19 (S): CA 56.536 56.536 56.519 0.017 RESID 19 (S): CB 65.969 65.969 64.538 1.431 RESID 19 (S): H 9.409 9.409 8.253 1.156 RESID 20 (Q): HA 2.935 2.935 3.171 -0.236 RESID 20 (Q): CA 58.551 58.551 55.523 3.028 RESID 20 (Q): CB 29.128 29.128 27.064 2.064 RESID 20 (Q): H 8.327 8.327 8.505 -0.178 RESID 21 (L): HA 4.499 4.499 3.929 0.570 RESID 21 (L): CA 56.534 56.534 56.733 -0.199 RESID 21 (L): CB 42.997 42.997 42.207 0.790 RESID 21 (L): H 8.612 8.612 8.414 0.198 RESID 22 (N): HA 4.477 4.477 4.625 -0.148 RESID 22 (N): CA 52.628 52.628 52.749 -0.121 RESID 22 (N): CB 39.604 39.604 39.607 -0.003 RESID 22 (N): H 8.268 8.268 7.360 0.908 RESID 23 (K): HA 3.970 3.970 4.719 -0.749 RESID 23 (K): CA 60.344 60.344 56.478 3.866 RESID 23 (K): CB 32.608 32.608 33.922 -1.314 RESID 24 (N): HA 5.211 5.211 4.966 0.245 RESID 24 (N): CA 54.380 54.380 53.115 1.265 RESID 24 (N): CB 40.912 40.912 41.670 -0.758 RESID 24 (N): H 8.328 8.328 7.908 0.420 RESID 25 (V): HA 4.871 4.871 5.293 -0.422 RESID 25 (V): CA 62.870 62.870 61.467 1.403 RESID 25 (V): CB 34.073 34.073 34.713 -0.640 RESID 25 (V): H 7.644 7.644 7.616 0.028 RESID 26 (W): HA 5.368 5.368 5.408 -0.040 RESID 26 (W): CA 55.723 55.723 55.574 0.149 RESID 26 (W): CB 31.218 31.218 33.022 -1.804 RESID 26 (W): H 9.500 9.500 9.442 0.058 RESID 27 (V): HA 4.840 4.840 4.625 0.215 RESID 27 (V): CA 61.989 61.989 60.631 1.358 RESID 27 (V): CB 34.414 34.414 32.672 1.742 RESID 27 (V): H 9.973 9.973 8.750 1.223 RESID 28 (H): HA 5.788 5.788 4.959 0.829 RESID 28 (H): CA 53.915 53.915 54.907 -0.992 RESID 28 (H): CB 33.116 33.116 29.902 3.214 RESID 28 (H): H 8.488 8.488 8.672 -0.184 RESID 29 (T): HA 6.038 6.038 4.742 1.296 RESID 29 (T): CA 61.685 61.685 61.765 -0.080 RESID 29 (T): CB 73.018 73.018 69.991 3.027 RESID 29 (T): H 9.423 9.423 8.721 0.702 RESID 30 (E): HA 6.036 6.036 4.709 1.327 RESID 30 (E): CA 54.886 54.886 55.607 -0.721 RESID 30 (E): CB 34.190 34.190 30.628 3.562 RESID 30 (E): H 9.119 9.119 8.421 0.698 RESID 31 (L): HA 4.692 4.692 4.566 0.126 RESID 31 (L): CB 43.142 43.142 42.771 0.371 RESID 31 (L): H 8.889 8.889 8.149 0.740 RESID 32 (G): CA 43.240 43.240 44.958 -1.718 RESID 32 (G): H 8.195 8.195 8.581 -0.386 RESID 33 (S): HA 4.806 4.806 4.209 0.597 RESID 33 (S): CA 57.066 57.066 58.909 -1.843 RESID 33 (S): CB 64.237 64.237 61.505 2.732 RESID 33 (S): H 7.508 7.508 7.875 -0.367 RESID 34 (F): HA 4.717 4.717 4.334 0.383 RESID 34 (F): CB 41.266 41.266 39.742 1.524 RESID 34 (F): H 8.610 8.610 8.108 0.502 RESID 35 (N): HA 4.315 4.315 4.577 -0.262 RESID 35 (N): CA 54.093 54.093 54.343 -0.250 RESID 35 (N): CB 37.913 37.913 37.032 0.881 RESID 36 (G): CA 45.698 45.698 45.131 0.567 RESID 36 (G): H 8.419 8.419 8.525 -0.106 RESID 37 (E): HA 4.569 4.569 4.570 -0.001 RESID 37 (E): CA 54.899 54.899 54.877 0.022 RESID 37 (E): CB 32.441 32.441 32.392 0.049 RESID 37 (E): H 7.712 7.712 8.055 -0.343 RESID 38 (A): HA 4.840 4.840 4.716 0.124 RESID 38 (A): CA 51.615 51.615 51.510 0.105 RESID 38 (A): CB 19.302 19.302 19.650 -0.348 RESID 38 (A): H 8.450 8.450 8.564 -0.114 RESID 39 (V): HA 4.773 4.773 4.461 0.312 RESID 39 (V): CA 59.242 59.242 58.668 0.574 RESID 39 (V): CB 35.111 35.111 31.888 3.223 RESID 39 (V): H 8.557 8.557 8.274 0.283 RESID 40 (P): HA 5.589 5.589 4.853 0.736 RESID 40 (P): CA 62.680 62.680 62.479 0.201 RESID 40 (P): CB 32.615 32.615 31.750 0.865 RESID 41 (S): HA 4.712 4.712 4.863 -0.151 RESID 41 (S): CB 64.367 64.367 63.561 0.806 RESID 41 (S): H 8.732 8.732 8.945 -0.213 RESID 42 (N): HA 6.349 6.349 4.536 1.813 RESID 42 (N): CA 51.326 51.326 52.746 -1.420 RESID 42 (N): CB 42.706 42.706 39.034 3.672 RESID 42 (N): H 8.725 8.725 7.866 0.859 RESID 43 (G): CA 44.288 44.288 44.666 -0.379 RESID 43 (G): H 8.642 8.642 7.886 0.756 RESID 44 (L): HA 5.740 5.740 5.078 0.662 RESID 44 (L): CA 53.296 53.296 55.468 -2.172 RESID 44 (L): CB 49.798 49.798 46.470 3.328 RESID 44 (L): H 9.024 9.024 7.988 1.036 RESID 45 (V): HA 4.545 4.545 4.881 -0.336 RESID 45 (V): CA 62.444 62.444 60.451 1.993 RESID 45 (V): CB 34.499 34.499 32.263 2.236 RESID 45 (V): H 10.013 10.013 9.130 0.883 RESID 46 (L): HA 5.130 5.130 4.694 0.436 RESID 46 (L): CA 53.133 53.133 53.822 -0.689 RESID 46 (L): CB 42.455 42.455 42.367 0.088 RESID 46 (L): H 9.523 9.523 8.968 0.555 RESID 47 (N): HA 4.682 4.682 4.854 -0.172 RESID 47 (N): CB 38.256 38.256 38.396 -0.140 RESID 47 (N): H 8.831 8.831 8.332 0.499 RESID 48 (T): HA 5.189 5.189 4.651 0.538 RESID 48 (T): CA 60.329 60.329 60.275 0.054 RESID 48 (T): CB 72.150 72.150 71.068 1.082 RESID 48 (T): H 7.352 7.352 7.870 -0.518 RESID 49 (S): HA 4.292 4.292 4.565 -0.273 RESID 49 (S): CA 60.533 60.533 59.408 1.125 RESID 49 (S): CB 63.182 63.182 64.633 -1.452 RESID 50 (K): HA 4.700 4.700 4.415 0.285 RESID 50 (K): CB 33.619 33.619 33.442 0.177 RESID 50 (K): H 8.127 8.127 7.795 0.332 RESID 51 (G): CA 44.806 44.806 45.160 -0.354 RESID 51 (G): H 7.289 7.289 7.657 -0.368 RESID 52 (L): HA 5.190 5.190 4.493 0.697 RESID 52 (L): CA 53.896 53.896 55.414 -1.518 RESID 52 (L): CB 44.343 44.343 43.466 0.877 RESID 52 (L): H 8.998 8.998 8.053 0.945 RESID 53 (V): HA 4.860 4.860 4.888 -0.028 RESID 53 (V): CA 60.094 60.094 60.358 -0.264 RESID 53 (V): CB 34.861 34.861 34.940 -0.079 RESID 53 (V): H 8.591 8.591 7.601 0.990 RESID 54 (L): HA 5.647 5.647 5.122 0.525 RESID 54 (L): CA 52.868 52.868 53.652 -0.784 RESID 54 (L): CB 44.037 44.037 45.056 -1.020 RESID 54 (L): H 8.559 8.559 7.880 0.679 RESID 55 (V): HA 4.390 4.390 4.038 0.352 RESID 55 (V): CA 64.281 64.281 63.431 0.850 RESID 55 (V): CB 31.585 31.585 30.324 1.261 RESID 55 (V): H 9.341 9.341 8.740 0.601 RESID 56 (D): HA 4.675 4.675 4.191 0.484 RESID 56 (D): CB 41.731 41.731 40.871 0.860 RESID 56 (D): H 9.284 9.284 8.715 0.569 RESID 57 (S): HA 4.371 4.371 4.450 -0.079 RESID 57 (S): CA 55.374 55.374 58.461 -3.087 RESID 57 (S): CB 66.187 66.187 64.806 1.381 RESID 57 (S): H 8.251 8.251 8.031 0.220 RESID 58 (S): HA 4.428 4.428 4.539 -0.111 RESID 58 (S): CA 57.504 57.504 56.623 0.881 RESID 58 (S): CB 64.244 64.244 64.441 -0.197 RESID 58 (S): H 7.545 7.545 8.139 -0.594 RESID 59 (W): HA 4.227 4.227 4.605 -0.378 RESID 59 (W): CA 58.791 58.791 59.669 -0.878 RESID 59 (W): CB 31.680 31.680 29.972 1.708 RESID 59 (W): H 7.561 7.561 8.639 -1.078 RESID 60 (D): HA 4.608 4.608 5.082 -0.474 RESID 60 (D): CA 52.786 52.786 52.993 -0.207 RESID 60 (D): CB 42.867 42.867 44.492 -1.625 RESID 60 (D): H 7.319 7.319 7.974 -0.655 RESID 61 (D): HA 4.582 4.582 4.272 0.310 RESID 61 (D): CA 59.300 59.300 57.492 1.808 RESID 61 (D): CB 42.475 42.475 40.570 1.905 RESID 61 (D): H 8.803 8.803 8.945 -0.142 RESID 62 (K): HA 4.081 4.081 4.091 -0.010 RESID 62 (K): CA 60.465 60.465 59.177 1.288 RESID 62 (K): CB 32.361 32.361 32.111 0.250 RESID 62 (K): H 8.179 8.179 8.353 -0.174 RESID 63 (L): HA 4.210 4.210 4.181 0.029 RESID 63 (L): CA 58.014 58.014 57.128 0.886 RESID 63 (L): CB 44.077 44.077 42.106 1.971 RESID 63 (L): H 9.535 9.535 7.922 1.613 RESID 64 (T): HA 4.248 4.248 3.741 0.507 RESID 64 (T): CA 67.957 67.957 66.657 1.300 RESID 64 (T): CB 68.699 68.699 68.462 0.237 RESID 64 (T): H 7.692 7.692 8.271 -0.579 RESID 65 (K): HA 3.676 3.676 3.850 -0.174 RESID 65 (K): CA 61.286 61.286 60.074 1.212 RESID 65 (K): CB 32.666 32.666 32.372 0.294 RESID 65 (K): H 8.615 8.615 8.232 0.383 RESID 66 (E): HA 4.041 4.041 4.129 -0.088 RESID 66 (E): CB 29.628 29.628 29.376 0.252 RESID 66 (E): H 7.586 7.586 7.841 -0.255 RESID 67 (L): HA 4.026 4.026 4.323 -0.297 RESID 67 (L): CA 58.784 58.784 56.610 2.174 RESID 67 (L): CB 41.948 41.948 42.983 -1.034 RESID 67 (L): H 8.454 8.454 7.485 0.969 RESID 68 (I): HA 3.426 3.426 4.238 -0.812 RESID 68 (I): CA 65.687 65.687 63.515 2.172 RESID 68 (I): CB 37.808 37.808 38.500 -0.692 RESID 68 (I): H 8.314 8.314 7.930 0.384 RESID 69 (E): HA 4.041 4.041 4.235 -0.194 RESID 69 (E): CA 60.105 60.105 58.325 1.780 RESID 69 (E): CB 29.366 29.366 29.124 0.242 RESID 69 (E): H 8.324 8.324 8.354 -0.030 RESID 70 (M): HA 4.040 4.040 4.734 -0.694 RESID 70 (M): CA 60.006 60.006 57.633 2.373 RESID 70 (M): CB 34.116 34.116 34.573 -0.457 RESID 70 (M): H 8.369 8.369 7.554 0.815 RESID 71 (V): HA 3.993 3.993 4.267 -0.274 RESID 71 (V): CA 65.626 65.626 65.852 -0.226 RESID 71 (V): CB 31.191 31.191 31.227 -0.036 RESID 71 (V): H 8.440 8.440 7.534 0.906 RESID 72 (E): HA 4.503 4.503 4.456 0.047 RESID 72 (E): CA 60.433 60.433 58.628 1.805 RESID 72 (E): CB 29.017 29.017 28.860 0.157 RESID 72 (E): H 8.811 8.811 7.903 0.908 RESID 74 (K): HA 3.922 3.922 4.075 -0.153 RESID 74 (K): CA 58.588 58.588 58.436 0.152 RESID 74 (K): CB 31.709 31.709 32.477 -0.768 RESID 74 (K): H 7.687 7.687 7.810 -0.123 RESID 75 (F): HA 4.440 4.440 4.374 0.066 RESID 75 (F): CA 58.772 58.772 58.783 -0.011 RESID 75 (F): CB 39.379 39.379 39.585 -0.206 RESID 75 (F): H 8.127 8.127 7.854 0.273 RESID 76 (Q): HA 3.957 3.957 3.902 0.055 RESID 76 (Q): CA 56.795 56.795 57.236 -0.441 RESID 76 (Q): CB 26.072 26.072 26.392 -0.320 RESID 76 (Q): H 7.769 7.769 8.398 -0.629 RESID 77 (K): HA 4.574 4.574 4.628 -0.054 RESID 77 (K): CA 54.931 54.931 54.432 0.499 RESID 77 (K): CB 37.867 37.867 34.956 2.911 RESID 77 (K): H 7.503 7.503 7.653 -0.150 RESID 78 (R): HA 4.524 4.524 4.581 -0.057 RESID 78 (R): CA 54.593 54.593 55.372 -0.779 RESID 78 (R): CB 31.957 31.957 31.155 0.801 RESID 78 (R): H 8.090 8.090 8.507 -0.417 RESID 79 (V): HA 4.552 4.552 4.097 0.455 RESID 79 (V): CA 62.491 62.491 62.905 -0.414 RESID 79 (V): CB 31.697 31.697 30.872 0.825 RESID 79 (V): H 10.154 10.154 8.631 1.523 RESID 80 (T): HA 4.604 4.604 4.780 -0.176 RESID 80 (T): CA 62.781 62.781 61.251 1.530 RESID 80 (T): CB 69.455 69.455 70.615 -1.160 RESID 80 (T): H 9.008 9.008 8.301 0.707 RESID 81 (D): HA 5.777 5.777 5.481 0.296 RESID 81 (D): CA 53.369 53.369 53.768 -0.399 RESID 81 (D): CB 47.963 47.963 45.585 2.378 RESID 81 (D): H 7.196 7.196 7.499 -0.303 RESID 82 (V): HA 5.518 5.518 4.368 1.150 RESID 82 (V): CA 59.651 59.651 61.399 -1.748 RESID 82 (V): CB 36.546 36.546 36.208 0.338 RESID 82 (V): H 9.421 9.421 9.108 0.313 RESID 83 (I): HA 4.460 4.460 4.605 -0.145 RESID 83 (I): CA 61.120 61.120 61.400 -0.280 RESID 83 (I): CB 40.865 40.865 38.900 1.966 RESID 83 (I): H 8.866 8.866 8.034 0.832 RESID 84 (I): HA 5.032 5.032 4.394 0.638 RESID 84 (I): CA 58.584 58.584 59.391 -0.807 RESID 84 (I): CB 37.842 37.842 37.831 0.011 RESID 84 (I): H 8.715 8.715 8.562 0.153 RESID 85 (T): HA 4.403 4.403 4.336 0.067 RESID 85 (T): CA 64.356 64.356 61.952 2.404 RESID 85 (T): CB 69.979 69.979 70.339 -0.360 RESID 85 (T): H 11.063 11.063 8.441 2.622 RESID 86 (H): HA 4.702 4.702 5.367 -0.665 RESID 86 (H): CB 28.009 28.009 31.363 -3.354 RESID 87 (A): HA 4.349 4.349 4.496 -0.147 RESID 87 (A): CA 51.960 51.960 51.520 0.439 RESID 87 (A): CB 17.679 17.679 18.416 -0.737 RESID 87 (A): H 8.799 8.799 8.334 0.465 RESID 88 (H): HA 5.411 5.411 4.682 0.729 RESID 88 (H): CA 52.906 52.906 54.770 -1.864 RESID 88 (H): CB 36.401 36.401 34.116 2.285 RESID 88 (H): H 6.125 6.125 7.802 -1.677 RESID 89 (A): HA 3.785 3.785 4.020 -0.235 RESID 89 (A): CA 56.391 56.391 54.947 1.444 RESID 89 (A): CB 20.186 20.186 19.140 1.046 RESID 90 (D): HA 2.755 2.755 3.947 -1.192 RESID 90 (D): CA 56.120 56.120 53.890 2.230 RESID 90 (D): CB 34.965 34.965 39.938 -4.973 RESID 90 (D): H 8.595 8.595 8.418 0.177 RESID 91 (R): HA 3.955 3.955 4.634 -0.679 RESID 91 (R): CA 54.973 54.973 56.257 -1.284 RESID 91 (R): CB 33.670 33.670 32.748 0.922 RESID 91 (R): H 6.699 6.699 7.896 -1.197 RESID 92 (I): HA 3.946 3.946 4.396 -0.450 RESID 92 (I): CA 61.175 61.175 60.892 0.283 RESID 92 (I): CB 42.947 42.947 36.690 6.257 RESID 92 (I): H 7.609 7.609 7.898 -0.289 RESID 93 (G): CA 47.620 47.620 47.586 0.034 RESID 93 (G): H 8.290 8.290 7.721 0.569 RESID 94 (G): CA 44.662 44.662 44.004 0.658 RESID 94 (G): H 7.264 7.264 7.760 -0.496 RESID 95 (I): HA 3.922 3.922 3.716 0.206 RESID 95 (I): CA 64.048 64.048 63.914 0.134 RESID 95 (I): CB 38.544 38.544 38.452 0.092 RESID 95 (I): H 8.144 8.144 7.967 0.177 RESID 96 (K): HA 3.937 3.937 4.065 -0.128 RESID 96 (K): CA 61.586 61.586 59.213 2.373 RESID 96 (K): CB 31.783 31.783 32.069 -0.286 RESID 96 (K): H 9.235 9.235 8.571 0.664 RESID 97 (T): HA 3.836 3.836 4.417 -0.581 RESID 97 (T): CA 67.649 67.649 63.391 4.258 RESID 97 (T): CB 68.340 68.340 69.365 -1.025 RESID 97 (T): H 7.922 7.922 8.109 -0.187 RESID 98 (L): HA 3.797 3.797 4.299 -0.502 RESID 98 (L): CA 58.337 58.337 57.229 1.108 RESID 98 (L): CB 39.572 39.572 41.647 -2.075 RESID 98 (L): H 7.707 7.707 7.883 -0.176 RESID 99 (K): HA 4.090 4.090 4.326 -0.236 RESID 99 (K): H 8.288 8.288 8.197 0.091 RESID 100 (E): HA 4.091 4.091 4.410 -0.319 RESID 100 (E): CA 59.684 59.684 57.368 2.316 RESID 100 (E): CB 29.818 29.818 30.619 -0.801 RESID 100 (E): H 8.482 8.482 8.016 0.466 RESID 101 (R): HA 4.413 4.413 4.372 0.041 RESID 101 (R): CA 55.872 55.872 57.148 -1.276 RESID 101 (R): CB 31.812 31.812 31.382 0.430 RESID 101 (R): H 7.492 7.492 7.767 -0.275 RESID 102 (G): CA 46.580 46.580 44.869 1.711 RESID 102 (G): H 7.870 7.870 7.714 0.156 RESID 103 (I): HA 3.591 3.591 4.321 -0.730 RESID 103 (I): CA 61.687 61.687 59.930 1.757 RESID 103 (I): CB 38.605 38.605 38.386 0.219 RESID 103 (I): H 8.077 8.077 8.526 -0.449 RESID 104 (K): HA 3.982 3.982 4.203 -0.221 RESID 104 (K): CA 57.339 57.339 55.574 1.765 RESID 104 (K): CB 33.325 33.325 33.088 0.237 RESID 104 (K): H 7.430 7.430 8.266 -0.836 RESID 105 (A): HA 4.940 4.940 4.910 0.030 RESID 105 (A): CA 49.531 49.531 50.465 -0.934 RESID 105 (A): CB 18.313 18.313 19.211 -0.898 RESID 105 (A): H 8.607 8.607 8.778 -0.171 RESID 106 (H): HA 5.099 5.099 4.474 0.625 RESID 106 (H): CA 56.337 56.337 57.287 -0.950 RESID 106 (H): CB 29.845 29.845 29.172 0.673 RESID 106 (H): H 9.275 9.275 8.542 0.733 RESID 107 (S): HA 4.984 4.984 4.809 0.175 RESID 107 (S): CA 58.758 58.758 56.074 2.684 RESID 107 (S): CB 67.454 67.454 65.532 1.922 RESID 107 (S): H 8.499 8.499 8.278 0.221 RESID 108 (T): HA 4.884 4.884 4.662 0.222 RESID 108 (T): CA 62.078 62.078 60.242 1.836 RESID 108 (T): CB 70.692 70.692 70.215 0.477 RESID 108 (T): H 10.133 10.133 7.862 2.271 RESID 109 (A): HA 4.142 4.142 4.078 0.064 RESID 109 (A): CA 56.112 56.112 55.219 0.893 RESID 109 (A): CB 18.161 18.161 18.508 -0.346 RESID 109 (A): H 9.023 9.023 8.519 0.504 RESID 110 (L): HA 4.214 4.214 4.146 0.068 RESID 110 (L): CA 58.030 58.030 57.676 0.354 RESID 110 (L): CB 41.126 41.126 41.930 -0.804 RESID 110 (L): H 8.186 8.186 8.060 0.126 RESID 111 (T): HA 4.072 4.072 4.230 -0.158 RESID 111 (T): CA 66.640 66.640 65.613 1.027 RESID 111 (T): CB 67.838 67.838 68.275 -0.437 RESID 111 (T): H 8.100 8.100 7.427 0.673 RESID 112 (A): HA 3.830 3.830 4.496 -0.666 RESID 112 (A): CA 56.145 56.145 51.964 4.181 RESID 112 (A): CB 17.510 17.510 18.785 -1.275 RESID 112 (A): H 7.431 7.431 7.306 0.125 RESID 113 (E): HA 4.080 4.080 4.477 -0.397 RESID 113 (E): CA 59.571 59.571 57.956 1.615 RESID 113 (E): CB 29.823 29.823 31.409 -1.586 RESID 113 (E): H 7.959 7.959 8.009 -0.050 RESID 114 (L): HA 4.059 4.059 4.643 -0.584 RESID 114 (L): CA 58.025 58.025 55.500 2.525 RESID 114 (L): CB 41.384 41.384 41.154 0.230 RESID 114 (L): H 8.502 8.502 7.504 0.998 RESID 115 (A): HA 4.081 4.081 4.199 -0.118 RESID 115 (A): CA 56.410 56.410 55.427 0.983 RESID 115 (A): CB 18.856 18.856 18.562 0.294 RESID 115 (A): H 8.825 8.825 8.163 0.662 RESID 116 (K): HA 4.341 4.341 4.356 -0.015 RESID 116 (K): CA 59.528 59.528 58.684 0.844 RESID 116 (K): CB 32.562 32.562 32.006 0.556 RESID 116 (K): H 7.623 7.623 8.315 -0.692 RESID 117 (K): HA 4.093 4.093 4.078 0.015 RESID 117 (K): CA 59.476 59.476 58.637 0.839 RESID 117 (K): CB 32.736 32.736 31.888 0.848 RESID 117 (K): H 8.064 8.064 8.107 -0.043 RESID 118 (N): HA 4.885 4.885 4.715 0.170 RESID 118 (N): CA 53.574 53.574 53.546 0.028 RESID 118 (N): CB 39.801 39.801 39.599 0.202 RESID 118 (N): H 7.952 7.952 7.779 0.173 RESID 119 (G): CA 46.203 46.203 44.737 1.466 RESID 119 (G): H 7.761 7.761 7.489 0.272 RESID 120 (Y): HA 4.813 4.813 4.754 0.059 RESID 120 (Y): CA 57.818 57.818 57.188 0.630 RESID 120 (Y): CB 40.701 40.701 39.462 1.240 RESID 120 (Y): H 8.246 8.246 8.007 0.239 RESID 121 (E): HA 4.141 4.141 4.260 -0.119 RESID 121 (E): CA 57.223 57.223 55.657 1.566 RESID 121 (E): CB 30.552 30.552 30.502 0.050 RESID 121 (E): H 7.984 7.984 8.863 -0.879 RESID 122 (E): HA 4.383 4.383 4.663 -0.280 RESID 122 (E): CA 55.488 55.488 53.769 1.719 RESID 122 (E): CB 31.831 31.831 29.662 2.169 RESID 122 (E): H 8.252 8.252 8.622 -0.370 RESID 123 (P): HA 4.736 4.736 4.371 0.365 RESID 123 (P): CB 31.276 31.276 32.906 -1.629 RESID 124 (L): HA 3.992 3.992 3.988 0.004 RESID 124 (L): CA 58.045 58.045 56.204 1.841 RESID 124 (L): CB 44.224 44.224 42.155 2.069 RESID 124 (L): H 8.782 8.782 8.287 0.495 RESID 125 (G): CA 47.343 47.343 46.062 1.281 RESID 125 (G): H 7.380 7.380 7.811 -0.431 RESID 126 (D): HA 4.453 4.453 4.701 -0.248 RESID 126 (D): CA 54.623 54.623 53.902 0.721 RESID 126 (D): CB 40.482 40.482 40.725 -0.243 RESID 126 (D): H 9.730 9.730 8.138 1.592 RESID 127 (L): HA 4.394 4.394 4.694 -0.300 RESID 127 (L): CA 54.980 54.980 53.216 1.764 RESID 127 (L): CB 41.331 41.331 45.082 -3.751 RESID 127 (L): H 8.495 8.495 7.470 1.025 RESID 128 (Q): HA 4.523 4.523 4.553 -0.030 RESID 128 (Q): CA 54.631 54.631 55.233 -0.603 RESID 128 (Q): CB 29.933 29.933 29.571 0.362 RESID 128 (Q): H 7.918 7.918 8.420 -0.502 RESID 129 (T): HA 4.411 4.411 4.094 0.317 RESID 129 (T): CA 68.993 68.993 65.483 3.510 RESID 129 (T): CB 67.810 67.810 68.658 -0.848 RESID 129 (T): H 8.406 8.406 8.173 0.233 RESID 130 (V): HA 5.127 5.127 4.434 0.693 RESID 130 (V): CA 62.323 62.323 61.094 1.229 RESID 130 (V): CB 34.776 34.776 31.701 3.075 RESID 130 (V): H 7.544 7.544 7.873 -0.329 RESID 131 (T): HA 4.699 4.699 4.686 0.013 RESID 131 (T): CB 71.610 71.610 70.409 1.201 RESID 131 (T): H 8.658 8.658 8.267 0.391 RESID 132 (N): HA 5.386 5.386 4.918 0.468 RESID 132 (N): CA 53.824 53.824 52.590 1.234 RESID 132 (N): CB 41.101 41.101 39.825 1.276 RESID 132 (N): H 8.973 8.973 8.569 0.404 RESID 133 (L): HA 4.505 4.505 4.357 0.148 RESID 133 (L): CA 53.926 53.926 54.860 -0.934 RESID 133 (L): CB 45.807 45.807 42.611 3.196 RESID 133 (L): H 9.203 9.203 8.636 0.567 RESID 134 (K): HA 4.791 4.791 4.526 0.265 RESID 134 (K): CA 55.768 55.768 55.839 -0.071 RESID 134 (K): CB 35.159 35.159 33.829 1.330 RESID 134 (K): H 8.014 8.014 7.771 0.243 RESID 135 (F): HA 4.815 4.815 4.769 0.046 RESID 135 (F): CA 55.734 55.734 55.375 0.359 RESID 135 (F): CB 41.083 41.083 37.256 3.827 RESID 135 (F): H 8.700 8.700 8.881 -0.181 RESID 136 (G): CA 47.889 47.889 46.831 1.058 RESID 136 (G): H 8.844 8.844 8.031 0.813 RESID 137 (N): HA 4.710 4.710 4.910 -0.200 RESID 137 (N): CB 38.567 38.567 39.242 -0.675 RESID 138 (M): HA 5.112 5.112 4.780 0.332 RESID 138 (M): CA 55.276 55.276 54.772 0.504 RESID 138 (M): CB 34.375 34.375 35.852 -1.477 RESID 138 (M): H 8.281 8.281 7.259 1.022 RESID 139 (K): HA 4.757 4.757 4.540 0.217 RESID 139 (K): CB 35.153 35.153 34.090 1.063 RESID 139 (K): H 7.912 7.912 8.579 -0.667 RESID 140 (V): HA 4.673 4.673 4.494 0.179 RESID 140 (V): CB 36.675 36.675 35.514 1.161 RESID 140 (V): H 8.641 8.641 7.823 0.818 RESID 141 (E): HA 5.797 5.797 5.242 0.555 RESID 141 (E): CA 54.443 54.443 54.218 0.225 RESID 141 (E): CB 34.480 34.480 33.517 0.963 RESID 141 (E): H 9.505 9.505 9.108 0.397 RESID 142 (T): HA 5.456 5.456 4.768 0.688 RESID 142 (T): CA 60.767 60.767 61.038 -0.271 RESID 142 (T): CB 69.189 69.189 70.395 -1.206 RESID 142 (T): H 9.574 9.574 8.198 1.376 RESID 143 (F): HA 6.015 6.015 4.852 1.163 RESID 143 (F): CA 54.928 54.928 58.214 -3.285 RESID 143 (F): CB 43.210 43.210 42.443 0.767 RESID 143 (F): H 8.716 8.716 7.720 0.996 RESID 144 (Y): HA 5.259 5.259 4.692 0.567 RESID 144 (Y): CA 53.578 53.578 53.406 0.172 RESID 144 (Y): CB 38.782 38.782 39.119 -0.337 RESID 144 (Y): H 8.822 8.822 7.993 0.829 RESID 145 (P): HA 3.721 3.721 3.863 -0.142 RESID 145 (P): CA 62.689 62.689 62.715 -0.026 RESID 145 (P): CB 32.733 32.733 32.109 0.624 RESID 146 (G): CA 43.650 43.650 43.827 -0.177 RESID 147 (K): HA 4.046 4.046 4.489 -0.443 RESID 147 (K): CA 56.338 56.338 55.604 0.734 RESID 147 (K): CB 34.464 34.464 33.751 0.713 RESID 147 (K): H 7.888 7.888 8.008 -0.120 RESID 148 (G): CA 47.784 47.784 46.439 1.345 RESID 148 (G): H 7.902 7.902 8.115 -0.213 RESID 149 (H): HA 3.054 3.054 3.398 -0.344 RESID 149 (H): CA 59.464 59.464 57.850 1.614 RESID 149 (H): CB 27.613 27.613 30.283 -2.670 RESID 149 (H): H 6.713 6.713 7.733 -1.020 RESID 150 (T): HA 4.663 4.663 4.571 0.092 RESID 150 (T): CB 73.401 73.401 71.361 2.040 RESID 150 (T): H 7.394 7.394 7.110 0.284 RESID 151 (E): HA 3.529 3.529 4.384 -0.855 RESID 151 (E): CA 58.556 58.556 57.404 1.152 RESID 151 (E): CB 30.848 30.848 30.012 0.836 RESID 151 (E): H 9.758 9.758 8.930 0.828 RESID 152 (D): HA 4.467 4.467 4.769 -0.302 RESID 152 (D): CA 53.927 53.927 53.309 0.618 RESID 152 (D): CB 42.095 42.095 41.493 0.602 RESID 152 (D): H 9.582 9.582 7.634 1.948 RESID 153 (N): HA 4.685 4.685 4.966 -0.281 RESID 153 (N): CB 39.479 39.479 39.124 0.355 RESID 153 (N): H 6.489 6.489 7.542 -1.053 RESID 154 (I): HA 5.409 5.409 4.674 0.735 RESID 154 (I): CA 60.070 60.070 59.441 0.629 RESID 154 (I): CB 42.288 42.288 42.434 -0.146 RESID 154 (I): H 8.274 8.274 7.690 0.584 RESID 155 (V): HA 5.109 5.109 4.732 0.377 RESID 155 (V): CA 59.161 59.161 60.748 -1.587 RESID 155 (V): CB 33.993 33.993 34.748 -0.755 RESID 155 (V): H 9.170 9.170 8.454 0.716 RESID 156 (V): HA 5.128 5.128 4.275 0.853 RESID 156 (V): CA 61.281 61.281 62.941 -1.660 RESID 156 (V): CB 35.034 35.034 33.114 1.920 RESID 156 (V): H 7.945 7.945 7.957 -0.012 RESID 157 (W): HA 5.538 5.538 5.462 0.076 RESID 157 (W): CA 54.631 54.631 55.304 -0.673 RESID 157 (W): CB 34.499 34.499 34.068 0.431 RESID 157 (W): H 10.210 10.210 9.353 0.857 RESID 158 (L): HA 5.175 5.175 4.675 0.500 RESID 158 (L): CA 50.707 50.707 51.397 -0.690 RESID 158 (L): CB 41.517 41.517 43.324 -1.807 RESID 158 (L): H 7.972 7.972 8.222 -0.250 RESID 159 (P): HA 3.677 3.677 4.186 -0.509 RESID 159 (P): CA 64.344 64.344 63.750 0.594 RESID 159 (P): CB 32.898 32.898 31.899 0.998 RESID 160 (Q): HA 3.935 3.935 3.919 0.016 RESID 160 (Q): CA 57.495 57.495 57.128 0.367 RESID 160 (Q): CB 28.617 28.617 28.902 -0.285 RESID 160 (Q): H 8.800 8.800 8.147 0.653 RESID 161 (Y): HA 4.698 4.698 4.564 0.134 RESID 161 (Y): CB 42.442 42.442 39.023 3.420 RESID 161 (Y): H 6.788 6.788 7.272 -0.484 RESID 162 (N): HA 3.369 3.369 3.681 -0.312 RESID 162 (N): CA 55.070 55.070 54.405 0.665 RESID 162 (N): CB 36.210 36.210 37.031 -0.821 RESID 162 (N): H 7.515 7.515 8.109 -0.594 RESID 163 (I): HA 4.525 4.525 4.304 0.221 RESID 163 (I): CA 60.702 60.702 61.472 -0.770 RESID 163 (I): CB 41.734 41.734 39.171 2.563 RESID 163 (I): H 6.222 6.222 7.187 -0.965 RESID 164 (L): HA 5.318 5.318 5.517 -0.199 RESID 164 (L): CA 52.946 52.946 53.474 -0.528 RESID 164 (L): CB 46.438 46.438 46.861 -0.423 RESID 164 (L): H 8.891 8.891 9.235 -0.344 RESID 165 (V): HA 4.307 4.307 4.668 -0.361 RESID 165 (V): CA 62.304 62.304 59.757 2.547 RESID 165 (V): CB 30.070 30.070 30.056 0.014 RESID 165 (V): H 10.410 10.410 9.086 1.324 RESID 166 (G): CA 46.043 46.043 46.526 -0.483 RESID 166 (G): H 8.498 8.498 8.586 -0.088 RESID 167 (G): CA 45.572 45.572 44.965 0.607 RESID 167 (G): H 7.850 7.850 8.061 -0.211 RESID 168 (C): HA 4.390 4.390 4.171 0.219 RESID 168 (C): CA 62.028 62.028 61.141 0.888 RESID 168 (C): CB 27.570 27.570 25.531 2.039 RESID 168 (C): H 8.294 8.294 8.628 -0.334 RESID 169 (L): HA 3.938 3.938 4.411 -0.473 RESID 169 (L): CA 56.617 56.617 57.323 -0.706 RESID 169 (L): CB 44.233 44.233 42.739 1.494 RESID 169 (L): H 6.691 6.691 7.962 -1.271 RESID 170 (V): HA 4.458 4.458 4.409 0.049 RESID 170 (V): CA 60.979 60.979 61.004 -0.025 RESID 170 (V): CB 34.100 34.100 32.303 1.797 RESID 170 (V): H 7.590 7.590 7.880 -0.290 RESID 171 (K): H 8.497 8.497 8.149 0.348 RESID 172 (S): HA 4.545 4.545 4.753 -0.208 RESID 172 (S): CA 58.000 58.000 56.837 1.163 RESID 172 (S): CB 64.511 64.511 65.842 -1.331 RESID 172 (S): H 8.291 8.291 8.238 0.053 RESID 173 (T): HA 3.161 3.161 4.240 -1.079 RESID 173 (T): CA 65.228 65.228 64.433 0.795 RESID 173 (T): CB 68.382 68.382 69.123 -0.741 RESID 173 (T): H 8.340 8.340 8.738 -0.398 RESID 174 (S): HA 4.307 4.307 4.191 0.116 RESID 174 (S): CA 59.126 59.126 59.522 -0.396 RESID 174 (S): CB 63.675 63.675 62.789 0.886 RESID 174 (S): H 7.940 7.940 8.822 -0.882 RESID 175 (A): HA 4.521 4.521 4.392 0.129 RESID 175 (A): CA 52.975 52.975 52.140 0.835 RESID 175 (A): CB 19.955 19.955 19.797 0.158 RESID 175 (A): H 7.733 7.733 7.652 0.081 RESID 176 (K): HA 4.581 4.581 4.394 0.187 RESID 176 (K): CA 55.233 55.233 56.218 -0.985 RESID 176 (K): CB 33.382 33.382 33.470 -0.088 RESID 176 (K): H 8.903 8.903 8.587 0.316 RESID 177 (D): HA 4.684 4.684 4.653 0.031 RESID 177 (D): CB 43.202 43.202 41.891 1.311 RESID 177 (D): H 7.858 7.858 7.401 0.457 RESID 178 (L): HA 3.985 3.985 4.029 -0.044 RESID 178 (L): CA 56.328 56.328 56.540 -0.212 RESID 178 (L): CB 42.563 42.563 42.017 0.546 RESID 178 (L): H 8.430 8.430 8.529 -0.099 RESID 179 (G): CA 45.711 45.711 44.799 0.912 RESID 179 (G): H 8.880 8.880 8.150 0.730 RESID 180 (N): HA 4.772 4.772 4.467 0.305 RESID 180 (N): CA 54.360 54.360 53.390 0.970 RESID 180 (N): CB 38.302 38.302 39.139 -0.838 RESID 181 (V): HA 4.706 4.706 4.491 0.215 RESID 181 (V): CB 31.764 31.764 32.097 -0.333 RESID 181 (V): H 8.776 8.776 7.976 0.800 RESID 182 (A): HA 4.138 4.138 4.119 0.019 RESID 182 (A): CA 56.081 56.081 54.545 1.536 RESID 182 (A): CB 18.661 18.661 18.523 0.138 RESID 182 (A): H 8.170 8.170 8.209 -0.039 RESID 183 (D): HA 4.941 4.941 4.602 0.339 RESID 183 (D): CA 53.039 53.039 53.469 -0.430 RESID 183 (D): CB 42.226 42.226 40.082 2.144 RESID 183 (D): H 7.837 7.837 8.425 -0.588 RESID 184 (A): HA 4.356 4.356 4.664 -0.308 RESID 184 (A): CA 51.689 51.689 50.990 0.699 RESID 184 (A): CB 22.565 22.565 21.744 0.821 RESID 184 (A): H 6.954 6.954 6.952 0.002 RESID 185 (Y): HA 4.599 4.599 4.756 -0.157 RESID 185 (Y): CA 57.120 57.120 57.104 0.016 RESID 185 (Y): CB 38.673 38.673 37.896 0.777 RESID 185 (Y): H 8.883 8.883 8.361 0.522 RESID 186 (V): HA 4.099 4.099 4.017 0.082 RESID 186 (V): CA 67.481 67.481 65.515 1.966 RESID 186 (V): CB 31.929 31.929 31.690 0.239 RESID 186 (V): H 8.659 8.659 8.564 0.095 RESID 187 (N): HA 4.780 4.780 4.567 0.213 RESID 187 (N): CA 55.924 55.924 55.931 -0.007 RESID 187 (N): CB 38.271 38.271 38.380 -0.109 RESID 187 (N): H 8.861 8.861 8.692 0.169 RESID 188 (E): HA 4.504 4.504 4.411 0.093 RESID 188 (E): CA 58.248 58.248 56.909 1.339 RESID 188 (E): CB 31.277 31.277 29.883 1.394 RESID 188 (E): H 7.894 7.894 7.767 0.127 RESID 189 (W): HA 4.717 4.717 4.594 0.123 RESID 189 (W): CB 31.079 31.079 29.315 1.764 RESID 189 (W): H 7.922 7.922 8.544 -0.622 RESID 190 (S): HA 4.002 4.002 4.147 -0.145 RESID 190 (S): CA 62.411 62.411 61.824 0.587 RESID 190 (S): CB 62.212 62.212 62.478 -0.266 RESID 190 (S): H 8.582 8.582 8.075 0.507 RESID 191 (T): HA 4.016 4.016 4.180 -0.164 RESID 191 (T): CA 66.619 66.619 66.051 0.568 RESID 191 (T): CB 68.763 68.763 68.634 0.129 RESID 191 (T): H 7.603 7.603 7.966 -0.363 RESID 192 (S): HA 4.230 4.230 4.354 -0.124 RESID 192 (S): CA 62.522 62.522 60.932 1.590 RESID 192 (S): CB 62.300 62.300 63.246 -0.946 RESID 192 (S): H 8.461 8.461 7.978 0.483 RESID 193 (I): HA 3.731 3.731 3.892 -0.161 RESID 193 (I): CA 64.669 64.669 63.748 0.921 RESID 193 (I): CB 36.122 36.122 36.745 -0.623 RESID 193 (I): H 8.164 8.164 8.394 -0.230 RESID 194 (E): HA 4.049 4.049 4.026 0.023 RESID 194 (E): CA 60.830 60.830 59.769 1.061 RESID 194 (E): CB 29.302 29.302 28.975 0.327 RESID 194 (E): H 8.631 8.631 7.862 0.769 RESID 195 (N): HA 4.542 4.542 4.664 -0.122 RESID 195 (N): CA 55.906 55.906 55.342 0.564 RESID 195 (N): CB 37.672 37.672 38.337 -0.666 RESID 195 (N): H 8.655 8.655 7.559 1.096 RESID 196 (V): HA 3.591 3.591 4.001 -0.410 RESID 196 (V): CA 67.745 67.745 65.021 2.724 RESID 196 (V): CB 31.762 31.762 32.064 -0.302 RESID 196 (V): H 7.733 7.733 7.838 -0.105 RESID 197 (L): HA 4.000 4.000 4.761 -0.761 RESID 197 (L): CA 57.727 57.727 55.325 2.402 RESID 197 (L): CB 42.667 42.667 42.167 0.500 RESID 197 (L): H 8.166 8.166 7.098 1.068 RESID 198 (K): HA 3.946 3.946 4.315 -0.369 RESID 198 (K): CA 58.239 58.239 57.783 0.456 RESID 198 (K): CB 33.405 33.405 32.562 0.843 RESID 198 (K): H 8.015 8.015 7.810 0.205 RESID 199 (R): HA 3.613 3.613 4.375 -0.762 RESID 199 (R): CA 58.809 58.809 57.658 1.151 RESID 199 (R): CB 30.691 30.691 32.307 -1.616 RESID 199 (R): H 7.088 7.088 7.553 -0.465 RESID 200 (Y): HA 4.414 4.414 4.357 0.057 RESID 200 (Y): CA 55.158 55.158 55.817 -0.659 RESID 200 (Y): CB 36.936 36.936 35.952 0.985 RESID 200 (Y): H 7.236 7.236 7.874 -0.638 RESID 201 (R): HA 4.256 4.256 4.138 0.118 RESID 201 (R): CA 57.356 57.356 57.953 -0.597 RESID 201 (R): CB 30.966 30.966 30.468 0.498 RESID 201 (R): H 7.847 7.847 7.376 0.471 RESID 202 (N): HA 4.965 4.965 4.564 0.401 RESID 202 (N): CA 52.781 52.781 54.134 -1.353 RESID 202 (N): CB 38.880 38.880 38.214 0.666 RESID 202 (N): H 8.518 8.518 8.291 0.227 RESID 203 (I): HA 4.075 4.075 4.632 -0.557 RESID 203 (I): CA 63.082 63.082 60.837 2.245 RESID 203 (I): CB 41.373 41.373 40.888 0.485 RESID 203 (I): H 8.216 8.216 7.932 0.284 RESID 204 (N): HA 5.117 5.117 4.602 0.515 RESID 204 (N): CA 54.624 54.624 54.822 -0.198 RESID 204 (N): CB 40.022 40.022 40.153 -0.131 RESID 204 (N): H 9.379 9.379 9.009 0.370 RESID 205 (A): HA 4.989 4.989 4.781 0.208 RESID 205 (A): CA 51.751 51.751 51.807 -0.056 RESID 205 (A): CB 22.065 22.065 22.339 -0.274 RESID 205 (A): H 7.410 7.410 7.379 0.031 RESID 206 (V): HA 5.295 5.295 5.057 0.238 RESID 206 (V): CA 60.433 60.433 61.489 -1.056 RESID 206 (V): CB 34.781 34.781 34.370 0.411 RESID 206 (V): H 8.749 8.749 8.420 0.329 RESID 207 (V): HA 4.614 4.614 4.525 0.089 RESID 207 (V): CB 34.005 34.005 32.268 1.737 RESID 207 (V): H 8.957 8.957 9.178 -0.221 RESID 208 (P): HA 4.833 4.833 4.701 0.132 RESID 208 (P): CA 62.246 62.246 62.654 -0.408 RESID 208 (P): CB 32.790 32.790 32.419 0.371 RESID 209 (G): CA 47.562 47.562 45.848 1.714 RESID 209 (G): H 7.194 7.194 8.327 -1.133 RESID 210 (H): HA 4.567 4.567 4.580 -0.013 RESID 210 (H): CA 55.305 55.305 55.670 -0.366 RESID 210 (H): CB 31.061 31.061 33.080 -2.019 RESID 210 (H): H 7.725 7.725 7.338 0.387 RESID 211 (G): CA 44.100 44.100 45.240 -1.141 RESID 211 (G): H 9.240 9.240 8.426 0.814 RESID 212 (E): HA 4.255 4.255 4.535 -0.280 RESID 212 (E): CA 57.416 57.416 54.681 2.735 RESID 212 (E): CB 30.621 30.621 32.292 -1.671 RESID 212 (E): H 8.272 8.272 8.177 0.095 RESID 213 (V): HA 3.916 3.916 4.022 -0.106 RESID 213 (V): CA 64.124 64.124 63.919 0.205 RESID 213 (V): CB 32.553 32.553 32.193 0.360 RESID 213 (V): H 8.336 8.336 8.453 -0.117 RESID 214 (G): CA 46.137 46.137 45.331 0.806 RESID 214 (G): H 8.127 8.127 9.237 -1.110 RESID 215 (D): HA 4.916 4.916 4.840 0.076 RESID 215 (D): CA 52.956 52.956 53.706 -0.750 RESID 215 (D): CB 41.904 41.904 44.304 -2.400 RESID 215 (D): H 8.396 8.396 7.884 0.512 RESID 216 (K): HA 3.964 3.964 4.094 -0.130 RESID 216 (K): CA 60.209 60.209 58.972 1.237 RESID 216 (K): CB 32.629 32.629 31.852 0.777 RESID 216 (K): H 8.658 8.658 8.789 -0.131 RESID 217 (G): CA 47.400 47.400 46.480 0.920 RESID 217 (G): H 9.270 9.270 8.430 0.840 RESID 218 (L): HA 4.278 4.278 4.210 0.068 RESID 218 (L): CA 59.919 59.919 57.277 2.642 RESID 218 (L): CB 41.844 41.844 41.913 -0.069 RESID 218 (L): H 8.500 8.500 7.668 0.832 RESID 219 (L): HA 4.052 4.052 4.059 -0.007 RESID 219 (L): CA 60.061 60.061 58.441 1.620 RESID 219 (L): CB 40.768 40.768 41.794 -1.026 RESID 219 (L): H 8.055 8.055 7.555 0.500 RESID 220 (L): HA 4.098 4.098 4.044 0.054 RESID 220 (L): CA 58.225 58.225 57.870 0.354 RESID 220 (L): CB 40.447 40.447 40.708 -0.261 RESID 220 (L): H 6.978 6.978 7.663 -0.685 RESID 221 (H): HA 4.525 4.525 4.462 0.063 RESID 221 (H): CA 58.983 58.983 58.641 0.342 RESID 221 (H): CB 30.038 30.038 29.528 0.510 RESID 221 (H): H 8.833 8.833 7.687 1.146 RESID 222 (T): HA 4.457 4.457 3.758 0.699 RESID 222 (T): CA 68.959 68.959 67.018 1.941 RESID 222 (T): CB 68.872 68.872 68.744 0.128 RESID 222 (T): H 7.693 7.693 7.878 -0.185 RESID 223 (L): HA 3.916 3.916 3.828 0.088 RESID 223 (L): CA 58.587 58.587 58.312 0.275 RESID 223 (L): CB 41.673 41.673 41.564 0.109 RESID 223 (L): H 7.479 7.479 7.669 -0.190 RESID 224 (D): HA 4.359 4.359 4.482 -0.123 RESID 224 (D): CA 57.672 57.672 56.863 0.809 RESID 224 (D): CB 40.495 40.495 41.078 -0.583 RESID 224 (D): H 7.707 7.707 7.543 0.164 RESID 225 (L): HA 3.991 3.991 4.267 -0.276 RESID 225 (L): CA 56.484 56.484 55.763 0.721 RESID 225 (L): CB 42.498 42.498 42.835 -0.337 RESID 225 (L): H 7.405 7.405 7.526 -0.121 RESID 226 (L): HA 4.055 4.055 4.495 -0.440 RESID 226 (L): CA 55.487 55.487 53.582 1.905 RESID 226 (L): CB 43.958 43.958 41.866 2.092 RESID 226 (L): H 7.078 7.078 7.577 -0.499 N HA C CA CB H RESID 4 (V): ----- -0.425 ----- 0.606 0.291 -0.153 RESID 5 (E): ----- -0.206 ----- 0.573 -0.956 0.048 RESID 6 (K): ----- -0.303 ----- 0.876 -0.247 -0.224 RESID 7 (T): ----- 0.175 ----- -0.917 1.004 0.247 RESID 8 (V): ----- 0.788 ----- -1.516 2.234 0.527 RESID 9 (I): ----- 0.124 ----- -0.173 1.631 0.969 RESID 10 (K): ----- 0.255 ----- -0.044 3.409 0.186 RESID 11 (N): ----- 0.317 ----- -0.604 -0.882 0.349 RESID 12 (E): ----- 0.118 ----- 1.483 0.570 0.143 RESID 13 (T): ----- 0.177 ----- -1.171 0.658 -0.348 RESID 14 (G): ----- ----- ----- 0.801 ----- -0.677 RESID 15 (T): ----- -0.095 ----- -1.951 0.640 0.327 RESID 16 (I): ----- 0.306 ----- 1.260 1.628 0.198 RESID 17 (S): ----- 0.097 ----- 0.043 1.191 0.719 RESID 18 (I): ----- 0.960 ----- -0.445 0.713 0.837 RESID 19 (S): ----- 0.928 ----- 0.017 1.431 1.156 RESID 20 (Q): ----- -0.236 ----- 3.028 2.064 -0.178 RESID 21 (L): ----- 0.570 ----- -0.199 0.790 0.198 RESID 22 (N): ----- -0.148 ----- -0.121 -0.003 0.908 RESID 23 (K): ----- -0.749 ----- 3.866 -1.314 ----- RESID 24 (N): ----- 0.245 ----- 1.265 -0.758 0.420 RESID 25 (V): ----- -0.422 ----- 1.403 -0.640 0.028 RESID 26 (W): ----- -0.040 ----- 0.149 -1.804 0.058 RESID 27 (V): ----- 0.215 ----- 1.358 1.742 1.223 RESID 28 (H): ----- 0.829 ----- -0.992 3.214 -0.184 RESID 29 (T): ----- 1.296 ----- -0.080 3.027 0.702 RESID 30 (E): ----- 1.327 ----- -0.721 3.562 0.698 RESID 31 (L): ----- 0.126 ----- ----- 0.371 0.740 RESID 32 (G): ----- ----- ----- -1.718 ----- -0.386 RESID 33 (S): ----- 0.597 ----- -1.843 2.732 -0.367 RESID 34 (F): ----- 0.383 ----- ----- 1.524 0.502 RESID 35 (N): ----- -0.262 ----- -0.250 0.881 ----- RESID 36 (G): ----- ----- ----- 0.567 ----- -0.106 RESID 37 (E): ----- -0.001 ----- 0.022 0.049 -0.343 RESID 38 (A): ----- 0.124 ----- 0.105 -0.348 -0.114 RESID 39 (V): ----- 0.312 ----- 0.574 3.223 0.283 RESID 40 (P): ----- 0.736 ----- 0.201 0.865 ----- RESID 41 (S): ----- -0.151 ----- ----- 0.806 -0.213 RESID 42 (N): ----- 1.813 ----- -1.420 3.672 0.859 RESID 43 (G): ----- ----- ----- -0.379 ----- 0.756 RESID 44 (L): ----- 0.662 ----- -2.172 3.328 1.036 RESID 45 (V): ----- -0.336 ----- 1.993 2.236 0.883 RESID 46 (L): ----- 0.436 ----- -0.689 0.088 0.555 RESID 47 (N): ----- -0.172 ----- ----- -0.140 0.499 RESID 48 (T): ----- 0.538 ----- 0.054 1.082 -0.518 RESID 49 (S): ----- -0.273 ----- 1.125 -1.452 ----- RESID 50 (K): ----- 0.285 ----- ----- 0.177 0.332 RESID 51 (G): ----- ----- ----- -0.354 ----- -0.368 RESID 52 (L): ----- 0.697 ----- -1.518 0.877 0.945 RESID 53 (V): ----- -0.028 ----- -0.264 -0.079 0.990 RESID 54 (L): ----- 0.525 ----- -0.784 -1.020 0.679 RESID 55 (V): ----- 0.352 ----- 0.850 1.261 0.601 RESID 56 (D): ----- 0.484 ----- ----- 0.860 0.569 RESID 57 (S): ----- -0.079 ----- -3.087 1.381 0.220 RESID 58 (S): ----- -0.111 ----- 0.881 -0.197 -0.594 RESID 59 (W): ----- -0.378 ----- -0.878 1.708 -1.078 RESID 60 (D): ----- -0.474 ----- -0.207 -1.625 -0.655 RESID 61 (D): ----- 0.310 ----- 1.808 1.905 -0.142 RESID 62 (K): ----- -0.010 ----- 1.288 0.250 -0.174 RESID 63 (L): ----- 0.029 ----- 0.886 1.971 1.613 RESID 64 (T): ----- 0.507 ----- 1.300 0.237 -0.579 RESID 65 (K): ----- -0.174 ----- 1.212 0.294 0.383 RESID 66 (E): ----- -0.088 ----- ----- 0.252 -0.255 RESID 67 (L): ----- -0.297 ----- 2.174 -1.034 0.969 RESID 68 (I): ----- -0.812 ----- 2.172 -0.692 0.384 RESID 69 (E): ----- -0.194 ----- 1.780 0.242 -0.030 RESID 70 (M): ----- -0.694 ----- 2.373 -0.457 0.815 RESID 71 (V): ----- -0.274 ----- -0.226 -0.036 0.906 RESID 72 (E): ----- 0.047 ----- 1.805 0.157 0.908 RESID 74 (K): ----- -0.153 ----- 0.152 -0.768 -0.123 RESID 75 (F): ----- 0.066 ----- -0.011 -0.206 0.273 RESID 76 (Q): ----- 0.055 ----- -0.441 -0.320 -0.629 RESID 77 (K): ----- -0.054 ----- 0.499 2.911 -0.150 RESID 78 (R): ----- -0.057 ----- -0.779 0.801 -0.417 RESID 79 (V): ----- 0.455 ----- -0.414 0.825 1.523 RESID 80 (T): ----- -0.176 ----- 1.530 -1.160 0.707 RESID 81 (D): ----- 0.296 ----- -0.399 2.378 -0.303 RESID 82 (V): ----- 1.150 ----- -1.748 0.338 0.313 RESID 83 (I): ----- -0.145 ----- -0.280 1.966 0.832 RESID 84 (I): ----- 0.638 ----- -0.807 0.011 0.153 RESID 85 (T): ----- 0.067 ----- 2.404 -0.360 2.622 RESID 86 (H): ----- -0.665 ----- ----- -3.354 ----- RESID 87 (A): ----- -0.147 ----- 0.439 -0.737 0.465 RESID 88 (H): ----- 0.729 ----- -1.864 2.285 -1.677 RESID 89 (A): ----- -0.235 ----- 1.444 1.046 ----- RESID 90 (D): ----- -1.192 ----- 2.230 -4.973 0.177 RESID 91 (R): ----- -0.679 ----- -1.284 0.922 -1.197 RESID 92 (I): ----- -0.450 ----- 0.283 6.257 -0.289 RESID 93 (G): ----- ----- ----- 0.034 ----- 0.569 RESID 94 (G): ----- ----- ----- 0.658 ----- -0.496 RESID 95 (I): ----- 0.206 ----- 0.134 0.092 0.177 RESID 96 (K): ----- -0.128 ----- 2.373 -0.286 0.664 RESID 97 (T): ----- -0.581 ----- 4.258 -1.025 -0.187 RESID 98 (L): ----- -0.502 ----- 1.108 -2.075 -0.176 RESID 99 (K): ----- -0.236 ----- ----- ----- 0.091 RESID 100 (E): ----- -0.319 ----- 2.316 -0.801 0.466 RESID 101 (R): ----- 0.041 ----- -1.276 0.430 -0.275 RESID 102 (G): ----- ----- ----- 1.711 ----- 0.156 RESID 103 (I): ----- -0.730 ----- 1.757 0.219 -0.449 RESID 104 (K): ----- -0.221 ----- 1.765 0.237 -0.836 RESID 105 (A): ----- 0.030 ----- -0.934 -0.898 -0.171 RESID 106 (H): ----- 0.625 ----- -0.950 0.673 0.733 RESID 107 (S): ----- 0.175 ----- 2.684 1.922 0.221 RESID 108 (T): ----- 0.222 ----- 1.836 0.477 2.271 RESID 109 (A): ----- 0.064 ----- 0.893 -0.346 0.504 RESID 110 (L): ----- 0.068 ----- 0.354 -0.804 0.126 RESID 111 (T): ----- -0.158 ----- 1.027 -0.437 0.673 RESID 112 (A): ----- -0.666 ----- 4.181 -1.275 0.125 RESID 113 (E): ----- -0.397 ----- 1.615 -1.586 -0.050 RESID 114 (L): ----- -0.584 ----- 2.525 0.230 0.998 RESID 115 (A): ----- -0.118 ----- 0.983 0.294 0.662 RESID 116 (K): ----- -0.015 ----- 0.844 0.556 -0.692 RESID 117 (K): ----- 0.015 ----- 0.839 0.848 -0.043 RESID 118 (N): ----- 0.170 ----- 0.028 0.202 0.173 RESID 119 (G): ----- ----- ----- 1.466 ----- 0.272 RESID 120 (Y): ----- 0.059 ----- 0.630 1.240 0.239 RESID 121 (E): ----- -0.119 ----- 1.566 0.050 -0.879 RESID 122 (E): ----- -0.280 ----- 1.719 2.169 -0.370 RESID 123 (P): ----- 0.365 ----- ----- -1.629 ----- RESID 124 (L): ----- 0.004 ----- 1.841 2.069 0.495 RESID 125 (G): ----- ----- ----- 1.281 ----- -0.431 RESID 126 (D): ----- -0.248 ----- 0.721 -0.243 1.592 RESID 127 (L): ----- -0.300 ----- 1.764 -3.751 1.025 RESID 128 (Q): ----- -0.030 ----- -0.603 0.362 -0.502 RESID 129 (T): ----- 0.317 ----- 3.510 -0.848 0.233 RESID 130 (V): ----- 0.693 ----- 1.229 3.075 -0.329 RESID 131 (T): ----- 0.013 ----- ----- 1.201 0.391 RESID 132 (N): ----- 0.468 ----- 1.234 1.276 0.404 RESID 133 (L): ----- 0.148 ----- -0.934 3.196 0.567 RESID 134 (K): ----- 0.265 ----- -0.071 1.330 0.243 RESID 135 (F): ----- 0.046 ----- 0.359 3.827 -0.181 RESID 136 (G): ----- ----- ----- 1.058 ----- 0.813 RESID 137 (N): ----- -0.200 ----- ----- -0.675 ----- RESID 138 (M): ----- 0.332 ----- 0.504 -1.477 1.022 RESID 139 (K): ----- 0.217 ----- ----- 1.063 -0.667 RESID 140 (V): ----- 0.179 ----- ----- 1.161 0.818 RESID 141 (E): ----- 0.555 ----- 0.225 0.963 0.397 RESID 142 (T): ----- 0.688 ----- -0.271 -1.206 1.376 RESID 143 (F): ----- 1.163 ----- -3.285 0.767 0.996 RESID 144 (Y): ----- 0.567 ----- 0.172 -0.337 0.829 RESID 145 (P): ----- -0.142 ----- -0.026 0.624 ----- RESID 146 (G): ----- ----- ----- -0.177 ----- ----- RESID 147 (K): ----- -0.443 ----- 0.734 0.713 -0.120 RESID 148 (G): ----- ----- ----- 1.345 ----- -0.213 RESID 149 (H): ----- -0.344 ----- 1.614 -2.670 -1.020 RESID 150 (T): ----- 0.092 ----- ----- 2.040 0.284 RESID 151 (E): ----- -0.855 ----- 1.152 0.836 0.828 RESID 152 (D): ----- -0.302 ----- 0.618 0.602 1.948 RESID 153 (N): ----- -0.281 ----- ----- 0.355 -1.053 RESID 154 (I): ----- 0.735 ----- 0.629 -0.146 0.584 RESID 155 (V): ----- 0.377 ----- -1.587 -0.755 0.716 RESID 156 (V): ----- 0.853 ----- -1.660 1.920 -0.012 RESID 157 (W): ----- 0.076 ----- -0.673 0.431 0.857 RESID 158 (L): ----- 0.500 ----- -0.690 -1.807 -0.250 RESID 159 (P): ----- -0.509 ----- 0.594 0.998 ----- RESID 160 (Q): ----- 0.016 ----- 0.367 -0.285 0.653 RESID 161 (Y): ----- 0.134 ----- ----- 3.420 -0.484 RESID 162 (N): ----- -0.312 ----- 0.665 -0.821 -0.594 RESID 163 (I): ----- 0.221 ----- -0.770 2.563 -0.965 RESID 164 (L): ----- -0.199 ----- -0.528 -0.423 -0.344 RESID 165 (V): ----- -0.361 ----- 2.547 0.014 1.324 RESID 166 (G): ----- ----- ----- -0.483 ----- -0.088 RESID 167 (G): ----- ----- ----- 0.607 ----- -0.211 RESID 168 (C): ----- 0.219 ----- 0.888 2.039 -0.334 RESID 169 (L): ----- -0.473 ----- -0.706 1.494 -1.271 RESID 170 (V): ----- 0.049 ----- -0.025 1.797 -0.290 RESID 171 (K): ----- ----- ----- ----- ----- 0.348 RESID 172 (S): ----- -0.208 ----- 1.163 -1.331 0.053 RESID 173 (T): ----- -1.079 ----- 0.795 -0.741 -0.398 RESID 174 (S): ----- 0.116 ----- -0.396 0.886 -0.882 RESID 175 (A): ----- 0.129 ----- 0.835 0.158 0.081 RESID 176 (K): ----- 0.187 ----- -0.985 -0.088 0.316 RESID 177 (D): ----- 0.031 ----- ----- 1.311 0.457 RESID 178 (L): ----- -0.044 ----- -0.212 0.546 -0.099 RESID 179 (G): ----- ----- ----- 0.912 ----- 0.730 RESID 180 (N): ----- 0.305 ----- 0.970 -0.838 ----- RESID 181 (V): ----- 0.215 ----- ----- -0.333 0.800 RESID 182 (A): ----- 0.019 ----- 1.536 0.138 -0.039 RESID 183 (D): ----- 0.339 ----- -0.430 2.144 -0.588 RESID 184 (A): ----- -0.308 ----- 0.699 0.821 0.002 RESID 185 (Y): ----- -0.157 ----- 0.016 0.777 0.522 RESID 186 (V): ----- 0.082 ----- 1.966 0.239 0.095 RESID 187 (N): ----- 0.213 ----- -0.007 -0.109 0.169 RESID 188 (E): ----- 0.093 ----- 1.339 1.394 0.127 RESID 189 (W): ----- 0.123 ----- ----- 1.764 -0.622 RESID 190 (S): ----- -0.145 ----- 0.587 -0.266 0.507 RESID 191 (T): ----- -0.164 ----- 0.568 0.129 -0.363 RESID 192 (S): ----- -0.124 ----- 1.590 -0.946 0.483 RESID 193 (I): ----- -0.161 ----- 0.921 -0.623 -0.230 RESID 194 (E): ----- 0.023 ----- 1.061 0.327 0.769 RESID 195 (N): ----- -0.122 ----- 0.564 -0.666 1.096 RESID 196 (V): ----- -0.410 ----- 2.724 -0.302 -0.105 RESID 197 (L): ----- -0.761 ----- 2.402 0.500 1.068 RESID 198 (K): ----- -0.369 ----- 0.456 0.843 0.205 RESID 199 (R): ----- -0.762 ----- 1.151 -1.616 -0.465 RESID 200 (Y): ----- 0.057 ----- -0.659 0.985 -0.638 RESID 201 (R): ----- 0.118 ----- -0.597 0.498 0.471 RESID 202 (N): ----- 0.401 ----- -1.353 0.666 0.227 RESID 203 (I): ----- -0.557 ----- 2.245 0.485 0.284 RESID 204 (N): ----- 0.515 ----- -0.198 -0.131 0.370 RESID 205 (A): ----- 0.208 ----- -0.056 -0.274 0.031 RESID 206 (V): ----- 0.238 ----- -1.056 0.411 0.329 RESID 207 (V): ----- 0.089 ----- ----- 1.737 -0.221 RESID 208 (P): ----- 0.132 ----- -0.408 0.371 ----- RESID 209 (G): ----- ----- ----- 1.714 ----- -1.133 RESID 210 (H): ----- -0.013 ----- -0.366 -2.019 0.387 RESID 211 (G): ----- ----- ----- -1.141 ----- 0.814 RESID 212 (E): ----- -0.280 ----- 2.735 -1.671 0.095 RESID 213 (V): ----- -0.106 ----- 0.205 0.360 -0.117 RESID 214 (G): ----- ----- ----- 0.806 ----- -1.110 RESID 215 (D): ----- 0.076 ----- -0.750 -2.400 0.512 RESID 216 (K): ----- -0.130 ----- 1.237 0.777 -0.131 RESID 217 (G): ----- ----- ----- 0.920 ----- 0.840 RESID 218 (L): ----- 0.068 ----- 2.642 -0.069 0.832 RESID 219 (L): ----- -0.007 ----- 1.620 -1.026 0.500 RESID 220 (L): ----- 0.054 ----- 0.354 -0.261 -0.685 RESID 221 (H): ----- 0.063 ----- 0.342 0.510 1.146 RESID 222 (T): ----- 0.699 ----- 1.941 0.128 -0.185 RESID 223 (L): ----- 0.088 ----- 0.275 0.109 -0.190 RESID 224 (D): ----- -0.123 ----- 0.809 -0.583 0.164 RESID 225 (L): ----- -0.276 ----- 0.721 -0.337 -0.121 RESID 226 (L): ----- -0.440 ----- 1.905 2.092 -0.499 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 242 Average Difference: -0.058 +/- 0.455 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: 1.355 ppm Count: 201 Average Difference: -0.500 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 201 Average Difference: -0.415 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 209 Average Difference: -0.194 +/- 0.647 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (K): HA 4.378 4.378 4.663 -0.285 RESID 3 (K): CA 56.704 56.704 56.053 0.651 RESID 3 (K): CB 33.587 33.587 33.835 -0.248 RESID 4 (V): HA 4.166 4.166 4.341 -0.175 RESID 4 (V): CA 62.414 62.414 61.763 0.651 RESID 4 (V): CB 33.042 33.042 32.723 0.319 RESID 4 (V): H 8.207 8.207 8.453 -0.246 RESID 5 (E): HA 4.383 4.383 4.558 -0.175 RESID 5 (E): CA 56.474 56.474 55.992 0.482 RESID 5 (E): CB 30.900 30.900 30.054 0.846 RESID 5 (E): H 8.496 8.496 8.504 -0.008 RESID 6 (K): HA 4.445 4.445 4.689 -0.244 RESID 6 (K): CA 56.320 56.320 54.994 1.326 RESID 6 (K): CB 33.430 33.430 33.844 -0.414 RESID 6 (K): H 8.362 8.362 7.772 0.590 RESID 7 (T): HA 4.306 4.306 4.441 -0.135 RESID 7 (T): CA 63.537 63.537 63.080 0.457 RESID 7 (T): CB 69.805 69.805 69.111 0.694 RESID 7 (T): H 8.335 8.335 8.171 0.164 RESID 8 (V): HA 5.140 5.140 4.173 0.967 RESID 8 (V): CA 61.566 61.566 63.582 -2.016 RESID 8 (V): CB 35.132 35.132 32.399 2.733 RESID 8 (V): H 8.098 8.098 7.817 0.281 RESID 9 (I): HA 4.495 4.495 4.368 0.127 RESID 9 (I): CA 60.651 60.651 60.739 -0.088 RESID 9 (I): CB 40.509 40.509 38.195 2.314 RESID 9 (I): H 9.300 9.300 9.152 0.148 RESID 10 (K): HA 5.588 5.588 5.227 0.361 RESID 10 (K): CA 54.756 54.756 54.659 0.097 RESID 10 (K): CB 37.276 37.276 33.996 3.280 RESID 10 (K): H 8.561 8.561 8.470 0.091 RESID 11 (N): HA 4.809 4.809 4.535 0.274 RESID 11 (N): CA 51.953 51.953 53.160 -1.207 RESID 11 (N): CB 37.993 37.993 38.916 -0.923 RESID 11 (N): H 8.456 8.456 8.251 0.205 RESID 12 (E): HA 4.081 4.081 3.985 0.096 RESID 12 (E): CA 60.495 60.495 58.868 1.627 RESID 12 (E): CB 29.771 29.771 29.297 0.474 RESID 12 (E): H 8.941 8.941 8.733 0.208 RESID 13 (T): HA 4.334 4.334 4.117 0.217 RESID 13 (T): CA 61.759 61.759 63.088 -1.329 RESID 13 (T): CB 69.748 69.748 69.267 0.481 RESID 13 (T): H 7.430 7.430 7.996 -0.566 RESID 14 (G): CA 46.433 46.433 45.511 0.922 RESID 14 (G): H 7.677 7.677 8.181 -0.504 RESID 15 (T): HA 4.211 4.211 4.223 -0.012 RESID 15 (T): CA 63.409 63.409 65.730 -2.321 RESID 15 (T): CB 70.287 70.287 69.665 0.622 RESID 15 (T): H 8.167 8.167 7.819 0.348 RESID 16 (I): HA 5.053 5.053 4.736 0.317 RESID 16 (I): CA 61.456 61.456 60.609 0.847 RESID 16 (I): CB 41.838 41.838 39.474 2.364 RESID 16 (I): H 7.895 7.895 8.259 -0.364 RESID 17 (S): HA 5.598 5.598 5.637 -0.039 RESID 17 (S): CA 56.590 56.590 56.524 0.066 RESID 17 (S): CB 66.972 66.972 65.978 0.994 RESID 17 (S): H 9.156 9.156 8.578 0.578 RESID 18 (I): HA 5.890 5.890 4.980 0.910 RESID 18 (I): CA 59.634 59.634 60.446 -0.812 RESID 18 (I): CB 41.010 41.010 40.532 0.478 RESID 18 (I): H 9.435 9.435 9.023 0.412 RESID 19 (S): HA 5.660 5.660 4.750 0.910 RESID 19 (S): CA 56.536 56.536 56.579 -0.043 RESID 19 (S): CB 65.969 65.969 64.569 1.400 RESID 19 (S): H 9.409 9.409 8.312 1.097 RESID 20 (Q): HA 2.935 2.935 3.110 -0.175 RESID 20 (Q): CA 58.551 58.551 55.494 3.057 RESID 20 (Q): CB 29.128 29.128 26.982 2.146 RESID 20 (Q): H 8.327 8.327 8.498 -0.171 RESID 21 (L): HA 4.499 4.499 3.918 0.581 RESID 21 (L): CA 56.534 56.534 56.820 -0.286 RESID 21 (L): CB 42.997 42.997 42.210 0.787 RESID 21 (L): H 8.612 8.612 8.346 0.266 RESID 22 (N): HA 4.477 4.477 4.621 -0.144 RESID 22 (N): CA 52.628 52.628 52.664 -0.036 RESID 22 (N): CB 39.604 39.604 39.665 -0.061 RESID 22 (N): H 8.268 8.268 7.378 0.890 RESID 23 (K): HA 3.970 3.970 4.693 -0.723 RESID 23 (K): CA 60.344 60.344 56.355 3.989 RESID 23 (K): CB 32.608 32.608 34.048 -1.440 RESID 24 (N): HA 5.211 5.211 4.987 0.224 RESID 24 (N): CA 54.380 54.380 53.154 1.226 RESID 24 (N): CB 40.912 40.912 41.524 -0.612 RESID 24 (N): H 8.328 8.328 7.959 0.369 RESID 25 (V): HA 4.871 4.871 5.255 -0.384 RESID 25 (V): CA 62.870 62.870 61.216 1.654 RESID 25 (V): CB 34.073 34.073 34.900 -0.827 RESID 25 (V): H 7.644 7.644 7.574 0.070 RESID 26 (W): HA 5.368 5.368 5.491 -0.123 RESID 26 (W): CA 55.723 55.723 55.416 0.307 RESID 26 (W): CB 31.218 31.218 33.113 -1.895 RESID 26 (W): H 9.500 9.500 9.399 0.101 RESID 27 (V): HA 4.840 4.840 4.610 0.230 RESID 27 (V): CA 61.989 61.989 61.764 0.225 RESID 27 (V): CB 34.414 34.414 32.708 1.706 RESID 27 (V): H 9.973 9.973 8.640 1.333 RESID 28 (H): HA 5.788 5.788 4.903 0.885 RESID 28 (H): CA 53.915 53.915 55.146 -1.231 RESID 28 (H): CB 33.116 33.116 29.834 3.283 RESID 28 (H): H 8.488 8.488 8.575 -0.087 RESID 29 (T): HA 6.038 6.038 4.774 1.264 RESID 29 (T): CA 61.685 61.685 61.493 0.192 RESID 29 (T): CB 73.018 73.018 69.897 3.121 RESID 29 (T): H 9.423 9.423 8.844 0.579 RESID 30 (E): HA 6.036 6.036 4.724 1.312 RESID 30 (E): CA 54.886 54.886 55.559 -0.673 RESID 30 (E): CB 34.190 34.190 30.680 3.510 RESID 30 (E): H 9.119 9.119 8.428 0.691 RESID 31 (L): HA 4.692 4.692 4.517 0.175 RESID 31 (L): CB 43.142 43.142 42.553 0.589 RESID 31 (L): H 8.889 8.889 8.081 0.808 RESID 32 (G): CA 43.240 43.240 44.401 -1.161 RESID 32 (G): H 8.195 8.195 8.371 -0.176 RESID 33 (S): HA 4.806 4.806 4.349 0.457 RESID 33 (S): CA 57.066 57.066 59.313 -2.247 RESID 33 (S): CB 64.237 64.237 62.594 1.643 RESID 33 (S): H 7.508 7.508 7.768 -0.260 RESID 34 (F): HA 4.717 4.717 4.894 -0.177 RESID 34 (F): CB 41.266 41.266 40.928 0.338 RESID 34 (F): H 8.610 8.610 8.879 -0.269 RESID 35 (N): HA 4.315 4.315 4.279 0.036 RESID 35 (N): CA 54.093 54.093 54.169 -0.076 RESID 35 (N): CB 37.913 37.913 37.135 0.778 RESID 36 (G): CA 45.698 45.698 45.003 0.695 RESID 36 (G): H 8.419 8.419 8.190 0.229 RESID 37 (E): HA 4.569 4.569 4.545 0.024 RESID 37 (E): CA 54.899 54.899 54.773 0.126 RESID 37 (E): CB 32.441 32.441 32.767 -0.326 RESID 37 (E): H 7.712 7.712 7.827 -0.115 RESID 38 (A): HA 4.840 4.840 4.178 0.662 RESID 38 (A): CA 51.615 51.615 53.170 -1.555 RESID 38 (A): CB 19.302 19.302 19.393 -0.091 RESID 38 (A): H 8.450 8.450 8.729 -0.279 RESID 39 (V): HA 4.773 4.773 4.397 0.376 RESID 39 (V): CA 59.242 59.242 59.689 -0.447 RESID 39 (V): CB 35.111 35.111 32.428 2.683 RESID 39 (V): H 8.557 8.557 8.245 0.312 RESID 40 (P): HA 5.589 5.589 4.913 0.676 RESID 40 (P): CA 62.680 62.680 62.549 0.131 RESID 40 (P): CB 32.615 32.615 31.782 0.833 RESID 41 (S): HA 4.712 4.712 5.059 -0.347 RESID 41 (S): CB 64.367 64.367 63.721 0.646 RESID 41 (S): H 8.732 8.732 8.959 -0.227 RESID 42 (N): HA 6.349 6.349 4.560 1.789 RESID 42 (N): CA 51.326 51.326 52.715 -1.389 RESID 42 (N): CB 42.706 42.706 39.026 3.680 RESID 42 (N): H 8.725 8.725 7.874 0.851 RESID 43 (G): CA 44.288 44.288 44.646 -0.358 RESID 43 (G): H 8.642 8.642 7.894 0.748 RESID 44 (L): HA 5.740 5.740 5.039 0.701 RESID 44 (L): CA 53.296 53.296 55.399 -2.103 RESID 44 (L): CB 49.798 49.798 46.257 3.541 RESID 44 (L): H 9.024 9.024 7.961 1.063 RESID 45 (V): HA 4.545 4.545 4.937 -0.392 RESID 45 (V): CA 62.444 62.444 61.028 1.416 RESID 45 (V): CB 34.499 34.499 32.467 2.033 RESID 45 (V): H 10.013 10.013 8.884 1.129 RESID 46 (L): HA 5.130 5.130 4.707 0.423 RESID 46 (L): CA 53.133 53.133 53.775 -0.642 RESID 46 (L): CB 42.455 42.455 42.636 -0.180 RESID 46 (L): H 9.523 9.523 9.064 0.459 RESID 47 (N): HA 4.682 4.682 4.885 -0.203 RESID 47 (N): CB 38.256 38.256 38.399 -0.143 RESID 47 (N): H 8.831 8.831 8.419 0.412 RESID 48 (T): HA 5.189 5.189 4.709 0.480 RESID 48 (T): CA 60.329 60.329 60.200 0.129 RESID 48 (T): CB 72.150 72.150 71.763 0.387 RESID 48 (T): H 7.352 7.352 7.691 -0.339 RESID 49 (S): HA 4.292 4.292 4.584 -0.292 RESID 49 (S): CA 60.533 60.533 59.135 1.398 RESID 49 (S): CB 63.182 63.182 63.927 -0.745 RESID 50 (K): HA 4.700 4.700 4.373 0.327 RESID 50 (K): CB 33.619 33.619 33.229 0.390 RESID 50 (K): H 8.127 8.127 7.724 0.403 RESID 51 (G): CA 44.806 44.806 44.652 0.154 RESID 51 (G): H 7.289 7.289 7.540 -0.251 RESID 52 (L): HA 5.190 5.190 4.447 0.743 RESID 52 (L): CA 53.896 53.896 55.114 -1.218 RESID 52 (L): CB 44.343 44.343 43.593 0.750 RESID 52 (L): H 8.998 8.998 8.056 0.942 RESID 53 (V): HA 4.860 4.860 4.992 -0.132 RESID 53 (V): CA 60.094 60.094 60.468 -0.373 RESID 53 (V): CB 34.861 34.861 34.714 0.147 RESID 53 (V): H 8.591 8.591 7.655 0.936 RESID 54 (L): HA 5.647 5.647 5.137 0.510 RESID 54 (L): CA 52.868 52.868 53.606 -0.738 RESID 54 (L): CB 44.037 44.037 44.816 -0.779 RESID 54 (L): H 8.559 8.559 7.832 0.727 RESID 55 (V): HA 4.390 4.390 3.845 0.545 RESID 55 (V): CA 64.281 64.281 64.191 0.090 RESID 55 (V): CB 31.585 31.585 31.563 0.022 RESID 55 (V): H 9.341 9.341 8.760 0.581 RESID 56 (D): HA 4.675 4.675 4.275 0.400 RESID 56 (D): CB 41.731 41.731 39.982 1.749 RESID 56 (D): H 9.284 9.284 8.599 0.685 RESID 57 (S): HA 4.371 4.371 4.488 -0.117 RESID 57 (S): CA 55.374 55.374 57.867 -2.493 RESID 57 (S): CB 66.187 66.187 65.262 0.925 RESID 57 (S): H 8.251 8.251 8.148 0.103 RESID 58 (S): HA 4.428 4.428 4.458 -0.030 RESID 58 (S): CA 57.504 57.504 56.344 1.159 RESID 58 (S): CB 64.244 64.244 64.654 -0.410 RESID 58 (S): H 7.545 7.545 8.080 -0.535 RESID 59 (W): HA 4.227 4.227 4.634 -0.407 RESID 59 (W): CA 58.791 58.791 59.619 -0.828 RESID 59 (W): CB 31.680 31.680 30.058 1.622 RESID 59 (W): H 7.561 7.561 8.679 -1.118 RESID 60 (D): HA 4.608 4.608 5.019 -0.411 RESID 60 (D): CA 52.786 52.786 53.135 -0.349 RESID 60 (D): CB 42.867 42.867 44.501 -1.634 RESID 60 (D): H 7.319 7.319 7.988 -0.669 RESID 61 (D): HA 4.582 4.582 4.321 0.261 RESID 61 (D): CA 59.300 59.300 57.952 1.348 RESID 61 (D): CB 42.475 42.475 40.709 1.766 RESID 61 (D): H 8.803 8.803 9.041 -0.238 RESID 62 (K): HA 4.081 4.081 4.123 -0.042 RESID 62 (K): CA 60.465 60.465 59.170 1.295 RESID 62 (K): CB 32.361 32.361 32.245 0.116 RESID 62 (K): H 8.179 8.179 8.448 -0.269 RESID 63 (L): HA 4.210 4.210 4.304 -0.094 RESID 63 (L): CA 58.014 58.014 57.058 0.956 RESID 63 (L): CB 44.077 44.077 42.207 1.870 RESID 63 (L): H 9.535 9.535 7.937 1.598 RESID 64 (T): HA 4.248 4.248 3.740 0.508 RESID 64 (T): CA 67.957 67.957 66.749 1.208 RESID 64 (T): CB 68.699 68.699 68.424 0.275 RESID 64 (T): H 7.692 7.692 8.419 -0.727 RESID 65 (K): HA 3.676 3.676 3.842 -0.166 RESID 65 (K): CA 61.286 61.286 60.117 1.169 RESID 65 (K): CB 32.666 32.666 32.331 0.335 RESID 65 (K): H 8.615 8.615 8.262 0.353 RESID 66 (E): HA 4.041 4.041 4.100 -0.059 RESID 66 (E): CB 29.628 29.628 29.634 -0.006 RESID 66 (E): H 7.586 7.586 7.752 -0.166 RESID 67 (L): HA 4.026 4.026 4.269 -0.243 RESID 67 (L): CA 58.784 58.784 56.838 1.946 RESID 67 (L): CB 41.948 41.948 42.926 -0.978 RESID 67 (L): H 8.454 8.454 7.299 1.155 RESID 68 (I): HA 3.426 3.426 3.698 -0.272 RESID 68 (I): CA 65.687 65.687 64.558 1.129 RESID 68 (I): CB 37.808 37.808 38.016 -0.208 RESID 68 (I): H 8.314 8.314 8.184 0.130 RESID 69 (E): HA 4.041 4.041 4.150 -0.109 RESID 69 (E): CA 60.105 60.105 58.578 1.527 RESID 69 (E): CB 29.366 29.366 29.523 -0.157 RESID 69 (E): H 8.324 8.324 8.555 -0.231 RESID 70 (M): HA 4.040 4.040 4.766 -0.726 RESID 70 (M): CA 60.006 60.006 56.809 3.197 RESID 70 (M): CB 34.116 34.116 34.953 -0.837 RESID 70 (M): H 8.369 8.369 7.550 0.819 RESID 71 (V): HA 3.993 3.993 4.139 -0.146 RESID 71 (V): CA 65.626 65.626 66.244 -0.618 RESID 71 (V): CB 31.191 31.191 31.436 -0.246 RESID 71 (V): H 8.440 8.440 7.686 0.754 RESID 72 (E): HA 4.503 4.503 4.273 0.230 RESID 72 (E): CA 60.433 60.433 59.764 0.669 RESID 72 (E): CB 29.017 29.017 29.397 -0.380 RESID 72 (E): H 8.811 8.811 7.714 1.097 RESID 74 (K): HA 3.922 3.922 4.092 -0.170 RESID 74 (K): CA 58.588 58.588 58.418 0.170 RESID 74 (K): CB 31.709 31.709 32.492 -0.783 RESID 74 (K): H 7.687 7.687 7.877 -0.190 RESID 75 (F): HA 4.440 4.440 4.360 0.080 RESID 75 (F): CA 58.772 58.772 59.110 -0.338 RESID 75 (F): CB 39.379 39.379 39.518 -0.139 RESID 75 (F): H 8.127 8.127 8.084 0.043 RESID 76 (Q): HA 3.957 3.957 3.951 0.006 RESID 76 (Q): CA 56.795 56.795 57.196 -0.401 RESID 76 (Q): CB 26.072 26.072 26.352 -0.280 RESID 76 (Q): H 7.769 7.769 8.162 -0.393 RESID 77 (K): HA 4.574 4.574 4.615 -0.041 RESID 77 (K): CA 54.931 54.931 54.528 0.404 RESID 77 (K): CB 37.867 37.867 34.792 3.075 RESID 77 (K): H 7.503 7.503 7.551 -0.048 RESID 78 (R): HA 4.524 4.524 4.461 0.063 RESID 78 (R): CA 54.593 54.593 55.536 -0.943 RESID 78 (R): CB 31.957 31.957 30.871 1.086 RESID 78 (R): H 8.090 8.090 8.603 -0.513 RESID 79 (V): HA 4.552 4.552 3.956 0.596 RESID 79 (V): CA 62.491 62.491 62.789 -0.298 RESID 79 (V): CB 31.697 31.697 30.954 0.743 RESID 79 (V): H 10.154 10.154 8.590 1.564 RESID 80 (T): HA 4.604 4.604 4.499 0.105 RESID 80 (T): CA 62.781 62.781 61.060 1.720 RESID 80 (T): CB 69.455 69.455 69.861 -0.405 RESID 80 (T): H 9.008 9.008 8.217 0.791 RESID 81 (D): HA 5.777 5.777 5.416 0.361 RESID 81 (D): CA 53.369 53.369 54.304 -0.935 RESID 81 (D): CB 47.963 47.963 45.303 2.660 RESID 81 (D): H 7.196 7.196 7.524 -0.328 RESID 82 (V): HA 5.518 5.518 4.627 0.891 RESID 82 (V): CA 59.651 59.651 60.136 -0.485 RESID 82 (V): CB 36.546 36.546 35.512 1.034 RESID 82 (V): H 9.421 9.421 8.989 0.432 RESID 83 (I): HA 4.460 4.460 4.824 -0.364 RESID 83 (I): CA 61.120 61.120 60.175 0.945 RESID 83 (I): CB 40.865 40.865 40.248 0.617 RESID 83 (I): H 8.866 8.866 7.862 1.004 RESID 84 (I): HA 5.032 5.032 4.508 0.524 RESID 84 (I): CA 58.584 58.584 58.647 -0.063 RESID 84 (I): CB 37.842 37.842 38.397 -0.555 RESID 84 (I): H 8.715 8.715 8.549 0.166 RESID 85 (T): HA 4.403 4.403 4.338 0.065 RESID 85 (T): CA 64.356 64.356 61.930 2.426 RESID 85 (T): CB 69.979 69.979 70.390 -0.411 RESID 85 (T): H 11.063 11.063 8.490 2.573 RESID 86 (H): HA 4.702 4.702 4.817 -0.115 RESID 86 (H): CB 28.009 28.009 31.152 -3.143 RESID 87 (A): HA 4.349 4.349 4.457 -0.108 RESID 87 (A): CA 51.960 51.960 51.323 0.637 RESID 87 (A): CB 17.679 17.679 17.932 -0.253 RESID 87 (A): H 8.799 8.799 8.474 0.325 RESID 88 (H): HA 5.411 5.411 4.786 0.625 RESID 88 (H): CA 52.906 52.906 54.318 -1.412 RESID 88 (H): CB 36.401 36.401 33.486 2.915 RESID 88 (H): H 6.125 6.125 7.739 -1.614 RESID 89 (A): HA 3.785 3.785 4.000 -0.215 RESID 89 (A): CA 56.391 56.391 54.918 1.473 RESID 89 (A): CB 20.186 20.186 19.049 1.137 RESID 90 (D): HA 2.755 2.755 3.845 -1.089 RESID 90 (D): CA 56.120 56.120 54.162 1.958 RESID 90 (D): CB 34.965 34.965 40.118 -5.153 RESID 90 (D): H 8.595 8.595 8.364 0.231 RESID 91 (R): HA 3.955 3.955 4.410 -0.455 RESID 91 (R): CA 54.973 54.973 56.351 -1.378 RESID 91 (R): CB 33.670 33.670 32.790 0.880 RESID 91 (R): H 6.699 6.699 7.901 -1.202 RESID 92 (I): HA 3.946 3.946 4.375 -0.429 RESID 92 (I): CA 61.175 61.175 60.947 0.228 RESID 92 (I): CB 42.947 42.947 36.636 6.311 RESID 92 (I): H 7.609 7.609 7.860 -0.251 RESID 93 (G): CA 47.620 47.620 47.434 0.186 RESID 93 (G): H 8.290 8.290 7.729 0.561 RESID 94 (G): CA 44.662 44.662 43.926 0.736 RESID 94 (G): H 7.264 7.264 7.779 -0.515 RESID 95 (I): HA 3.922 3.922 3.687 0.235 RESID 95 (I): CA 64.048 64.048 63.789 0.259 RESID 95 (I): CB 38.544 38.544 38.349 0.195 RESID 95 (I): H 8.144 8.144 7.923 0.221 RESID 96 (K): HA 3.937 3.937 4.108 -0.171 RESID 96 (K): CA 61.586 61.586 58.359 3.227 RESID 96 (K): CB 31.783 31.783 31.349 0.434 RESID 96 (K): H 9.235 9.235 8.628 0.607 RESID 97 (T): HA 3.836 3.836 4.401 -0.565 RESID 97 (T): CA 67.649 67.649 63.766 3.883 RESID 97 (T): CB 68.340 68.340 69.232 -0.892 RESID 97 (T): H 7.922 7.922 8.154 -0.232 RESID 98 (L): HA 3.797 3.797 4.283 -0.486 RESID 98 (L): CA 58.337 58.337 57.583 0.754 RESID 98 (L): CB 39.572 39.572 41.372 -1.800 RESID 98 (L): H 7.707 7.707 7.821 -0.114 RESID 99 (K): HA 4.090 4.090 4.231 -0.141 RESID 99 (K): H 8.288 8.288 8.354 -0.066 RESID 100 (E): HA 4.091 4.091 4.275 -0.184 RESID 100 (E): CA 59.684 59.684 57.785 1.899 RESID 100 (E): CB 29.818 29.818 29.824 -0.006 RESID 100 (E): H 8.482 8.482 8.101 0.381 RESID 101 (R): HA 4.413 4.413 4.195 0.218 RESID 101 (R): CA 55.872 55.872 57.553 -1.681 RESID 101 (R): CB 31.812 31.812 31.119 0.694 RESID 101 (R): H 7.492 7.492 7.655 -0.163 RESID 102 (G): CA 46.580 46.580 44.705 1.875 RESID 102 (G): H 7.870 7.870 7.682 0.188 RESID 103 (I): HA 3.591 3.591 4.213 -0.622 RESID 103 (I): CA 61.687 61.687 60.054 1.633 RESID 103 (I): CB 38.605 38.605 39.099 -0.494 RESID 103 (I): H 8.077 8.077 8.454 -0.377 RESID 104 (K): HA 3.982 3.982 4.339 -0.357 RESID 104 (K): CA 57.339 57.339 55.068 2.271 RESID 104 (K): CB 33.325 33.325 33.244 0.081 RESID 104 (K): H 7.430 7.430 8.044 -0.614 RESID 105 (A): HA 4.940 4.940 4.899 0.041 RESID 105 (A): CA 49.531 49.531 50.342 -0.811 RESID 105 (A): CB 18.313 18.313 19.291 -0.978 RESID 105 (A): H 8.607 8.607 8.873 -0.266 RESID 106 (H): HA 5.099 5.099 4.563 0.536 RESID 106 (H): CA 56.337 56.337 57.132 -0.795 RESID 106 (H): CB 29.845 29.845 29.371 0.474 RESID 106 (H): H 9.275 9.275 9.025 0.250 RESID 107 (S): HA 4.984 4.984 4.809 0.175 RESID 107 (S): CA 58.758 58.758 56.329 2.429 RESID 107 (S): CB 67.454 67.454 65.633 1.821 RESID 107 (S): H 8.499 8.499 7.983 0.516 RESID 108 (T): HA 4.884 4.884 4.674 0.210 RESID 108 (T): CA 62.078 62.078 61.014 1.065 RESID 108 (T): CB 70.692 70.692 69.753 0.939 RESID 108 (T): H 10.133 10.133 8.250 1.883 RESID 109 (A): HA 4.142 4.142 4.158 -0.016 RESID 109 (A): CA 56.112 56.112 54.853 1.259 RESID 109 (A): CB 18.161 18.161 18.562 -0.402 RESID 109 (A): H 9.023 9.023 8.471 0.552 RESID 110 (L): HA 4.214 4.214 4.205 0.009 RESID 110 (L): CA 58.030 58.030 56.984 1.046 RESID 110 (L): CB 41.126 41.126 41.763 -0.637 RESID 110 (L): H 8.186 8.186 7.995 0.191 RESID 111 (T): HA 4.072 4.072 3.975 0.097 RESID 111 (T): CA 66.640 66.640 66.517 0.122 RESID 111 (T): CB 67.838 67.838 68.649 -0.811 RESID 111 (T): H 8.100 8.100 7.837 0.264 RESID 112 (A): HA 3.830 3.830 4.423 -0.593 RESID 112 (A): CA 56.145 56.145 52.621 3.524 RESID 112 (A): CB 17.510 17.510 18.918 -1.408 RESID 112 (A): H 7.431 7.431 7.399 0.032 RESID 113 (E): HA 4.080 4.080 4.431 -0.351 RESID 113 (E): CA 59.571 59.571 58.630 0.941 RESID 113 (E): CB 29.823 29.823 30.998 -1.175 RESID 113 (E): H 7.959 7.959 8.048 -0.089 RESID 114 (L): HA 4.059 4.059 4.149 -0.090 RESID 114 (L): CA 58.025 58.025 56.546 1.479 RESID 114 (L): CB 41.384 41.384 40.099 1.285 RESID 114 (L): H 8.502 8.502 7.956 0.546 RESID 115 (A): HA 4.081 4.081 4.186 -0.105 RESID 115 (A): CA 56.410 56.410 55.172 1.238 RESID 115 (A): CB 18.856 18.856 18.308 0.548 RESID 115 (A): H 8.825 8.825 8.185 0.640 RESID 116 (K): HA 4.341 4.341 4.340 0.001 RESID 116 (K): CA 59.528 59.528 58.607 0.921 RESID 116 (K): CB 32.562 32.562 32.142 0.420 RESID 116 (K): H 7.623 7.623 7.715 -0.092 RESID 117 (K): HA 4.093 4.093 4.103 -0.010 RESID 117 (K): CA 59.476 59.476 58.460 1.016 RESID 117 (K): CB 32.736 32.736 32.102 0.634 RESID 117 (K): H 8.064 8.064 7.556 0.508 RESID 118 (N): HA 4.885 4.885 4.694 0.191 RESID 118 (N): CA 53.574 53.574 53.488 0.086 RESID 118 (N): CB 39.801 39.801 39.849 -0.048 RESID 118 (N): H 7.952 7.952 7.739 0.213 RESID 119 (G): CA 46.203 46.203 44.716 1.487 RESID 119 (G): H 7.761 7.761 7.512 0.249 RESID 120 (Y): HA 4.813 4.813 4.763 0.050 RESID 120 (Y): CA 57.818 57.818 57.163 0.655 RESID 120 (Y): CB 40.701 40.701 39.513 1.188 RESID 120 (Y): H 8.246 8.246 7.896 0.350 RESID 121 (E): HA 4.141 4.141 4.218 -0.077 RESID 121 (E): CA 57.223 57.223 56.496 0.727 RESID 121 (E): CB 30.552 30.552 30.546 0.006 RESID 121 (E): H 7.984 7.984 8.892 -0.908 RESID 122 (E): HA 4.383 4.383 4.678 -0.295 RESID 122 (E): CA 55.488 55.488 53.693 1.795 RESID 122 (E): CB 31.831 31.831 29.713 2.118 RESID 122 (E): H 8.252 8.252 8.597 -0.345 RESID 123 (P): HA 4.736 4.736 4.365 0.371 RESID 123 (P): CB 31.276 31.276 32.924 -1.648 RESID 124 (L): HA 3.992 3.992 3.997 -0.005 RESID 124 (L): CA 58.045 58.045 56.011 2.034 RESID 124 (L): CB 44.224 44.224 42.175 2.049 RESID 124 (L): H 8.782 8.782 8.375 0.407 RESID 125 (G): CA 47.343 47.343 46.032 1.311 RESID 125 (G): H 7.380 7.380 7.736 -0.356 RESID 126 (D): HA 4.453 4.453 4.796 -0.343 RESID 126 (D): CA 54.623 54.623 53.346 1.278 RESID 126 (D): CB 40.482 40.482 40.758 -0.276 RESID 126 (D): H 9.730 9.730 7.882 1.848 RESID 127 (L): HA 4.394 4.394 4.730 -0.336 RESID 127 (L): CA 54.980 54.980 53.190 1.790 RESID 127 (L): CB 41.331 41.331 45.084 -3.753 RESID 127 (L): H 8.495 8.495 7.521 0.974 RESID 128 (Q): HA 4.523 4.523 4.541 -0.018 RESID 128 (Q): CA 54.631 54.631 55.420 -0.789 RESID 128 (Q): CB 29.933 29.933 29.897 0.036 RESID 128 (Q): H 7.918 7.918 8.497 -0.579 RESID 129 (T): HA 4.411 4.411 4.066 0.345 RESID 129 (T): CA 68.993 68.993 66.514 2.479 RESID 129 (T): CB 67.810 67.810 68.774 -0.964 RESID 129 (T): H 8.406 8.406 8.160 0.246 RESID 130 (V): HA 5.127 5.127 4.418 0.709 RESID 130 (V): CA 62.323 62.323 62.058 0.265 RESID 130 (V): CB 34.776 34.776 32.756 2.020 RESID 130 (V): H 7.544 7.544 7.905 -0.361 RESID 131 (T): HA 4.699 4.699 4.659 0.040 RESID 131 (T): CB 71.610 71.610 70.377 1.233 RESID 131 (T): H 8.658 8.658 8.228 0.430 RESID 132 (N): HA 5.386 5.386 4.994 0.392 RESID 132 (N): CA 53.824 53.824 52.573 1.251 RESID 132 (N): CB 41.101 41.101 40.907 0.194 RESID 132 (N): H 8.973 8.973 8.481 0.492 RESID 133 (L): HA 4.505 4.505 4.550 -0.045 RESID 133 (L): CA 53.926 53.926 52.873 1.053 RESID 133 (L): CB 45.807 45.807 44.132 1.675 RESID 133 (L): H 9.203 9.203 8.470 0.733 RESID 134 (K): HA 4.791 4.791 4.351 0.440 RESID 134 (K): CA 55.768 55.768 55.746 0.022 RESID 134 (K): CB 35.159 35.159 34.412 0.747 RESID 134 (K): H 8.014 8.014 7.687 0.327 RESID 135 (F): HA 4.815 4.815 4.776 0.039 RESID 135 (F): CA 55.734 55.734 56.431 -0.697 RESID 135 (F): CB 41.083 41.083 40.139 0.944 RESID 135 (F): H 8.700 8.700 8.458 0.242 RESID 136 (G): CA 47.889 47.889 45.366 2.523 RESID 136 (G): H 8.844 8.844 8.373 0.471 RESID 137 (N): HA 4.710 4.710 4.366 0.344 RESID 137 (N): CB 38.567 38.567 38.188 0.379 RESID 138 (M): HA 5.112 5.112 4.672 0.440 RESID 138 (M): CA 55.276 55.276 53.737 1.539 RESID 138 (M): CB 34.375 34.375 33.709 0.666 RESID 138 (M): H 8.281 8.281 7.773 0.508 RESID 139 (K): HA 4.757 4.757 4.409 0.348 RESID 139 (K): CB 35.153 35.153 33.194 1.960 RESID 139 (K): H 7.912 7.912 8.531 -0.619 RESID 140 (V): HA 4.673 4.673 4.315 0.358 RESID 140 (V): CB 36.675 36.675 34.374 2.301 RESID 140 (V): H 8.641 8.641 7.544 1.097 RESID 141 (E): HA 5.797 5.797 5.203 0.594 RESID 141 (E): CA 54.443 54.443 54.402 0.041 RESID 141 (E): CB 34.480 34.480 33.483 0.997 RESID 141 (E): H 9.505 9.505 8.918 0.588 RESID 142 (T): HA 5.456 5.456 4.803 0.653 RESID 142 (T): CA 60.767 60.767 61.284 -0.517 RESID 142 (T): CB 69.189 69.189 70.460 -1.271 RESID 142 (T): H 9.574 9.574 8.164 1.410 RESID 143 (F): HA 6.015 6.015 4.819 1.196 RESID 143 (F): CA 54.928 54.928 58.153 -3.225 RESID 143 (F): CB 43.210 43.210 42.450 0.760 RESID 143 (F): H 8.716 8.716 7.799 0.917 RESID 144 (Y): HA 5.259 5.259 4.733 0.526 RESID 144 (Y): CA 53.578 53.578 53.328 0.250 RESID 144 (Y): CB 38.782 38.782 38.939 -0.157 RESID 144 (Y): H 8.822 8.822 8.107 0.715 RESID 145 (P): HA 3.721 3.721 3.813 -0.092 RESID 145 (P): CA 62.689 62.689 62.677 0.012 RESID 145 (P): CB 32.733 32.733 32.062 0.671 RESID 146 (G): CA 43.650 43.650 43.786 -0.136 RESID 147 (K): HA 4.046 4.046 4.358 -0.312 RESID 147 (K): CA 56.338 56.338 56.055 0.283 RESID 147 (K): CB 34.464 34.464 33.240 1.224 RESID 147 (K): H 7.888 7.888 7.968 -0.080 RESID 148 (G): CA 47.784 47.784 46.479 1.305 RESID 148 (G): H 7.902 7.902 8.050 -0.148 RESID 149 (H): HA 3.054 3.054 3.392 -0.338 RESID 149 (H): CA 59.464 59.464 57.669 1.794 RESID 149 (H): CB 27.613 27.613 30.394 -2.781 RESID 149 (H): H 6.713 6.713 7.538 -0.825 RESID 150 (T): HA 4.663 4.663 4.684 -0.021 RESID 150 (T): CB 73.401 73.401 71.665 1.736 RESID 150 (T): H 7.394 7.394 7.105 0.289 RESID 151 (E): HA 3.529 3.529 4.240 -0.711 RESID 151 (E): CA 58.556 58.556 57.997 0.559 RESID 151 (E): CB 30.848 30.848 29.782 1.066 RESID 151 (E): H 9.758 9.758 8.980 0.778 RESID 152 (D): HA 4.467 4.467 4.908 -0.441 RESID 152 (D): CA 53.927 53.927 53.798 0.129 RESID 152 (D): CB 42.095 42.095 41.723 0.372 RESID 152 (D): H 9.582 9.582 7.637 1.945 RESID 153 (N): HA 4.685 4.685 4.919 -0.234 RESID 153 (N): CB 39.479 39.479 38.942 0.537 RESID 153 (N): H 6.489 6.489 7.552 -1.063 RESID 154 (I): HA 5.409 5.409 4.905 0.504 RESID 154 (I): CA 60.070 60.070 59.179 0.891 RESID 154 (I): CB 42.288 42.288 42.586 -0.298 RESID 154 (I): H 8.274 8.274 8.246 0.028 RESID 155 (V): HA 5.109 5.109 4.622 0.487 RESID 155 (V): CA 59.161 59.161 59.941 -0.780 RESID 155 (V): CB 33.993 33.993 34.601 -0.608 RESID 155 (V): H 9.170 9.170 8.417 0.753 RESID 156 (V): HA 5.128 5.128 4.233 0.895 RESID 156 (V): CA 61.281 61.281 62.474 -1.193 RESID 156 (V): CB 35.034 35.034 32.982 2.052 RESID 156 (V): H 7.945 7.945 8.002 -0.057 RESID 157 (W): HA 5.538 5.538 5.338 0.200 RESID 157 (W): CA 54.631 54.631 55.411 -0.780 RESID 157 (W): CB 34.499 34.499 33.643 0.856 RESID 157 (W): H 10.210 10.210 9.299 0.911 RESID 158 (L): HA 5.175 5.175 4.676 0.499 RESID 158 (L): CA 50.707 50.707 51.285 -0.578 RESID 158 (L): CB 41.517 41.517 43.467 -1.950 RESID 158 (L): H 7.972 7.972 8.318 -0.346 RESID 159 (P): HA 3.677 3.677 4.143 -0.466 RESID 159 (P): CA 64.344 64.344 63.723 0.621 RESID 159 (P): CB 32.898 32.898 31.854 1.044 RESID 160 (Q): HA 3.935 3.935 3.887 0.048 RESID 160 (Q): CA 57.495 57.495 57.112 0.383 RESID 160 (Q): CB 28.617 28.617 28.744 -0.127 RESID 160 (Q): H 8.800 8.800 8.160 0.640 RESID 161 (Y): HA 4.698 4.698 4.557 0.141 RESID 161 (Y): CB 42.442 42.442 38.919 3.523 RESID 161 (Y): H 6.788 6.788 7.266 -0.478 RESID 162 (N): HA 3.369 3.369 3.637 -0.268 RESID 162 (N): CA 55.070 55.070 54.374 0.696 RESID 162 (N): CB 36.210 36.210 37.118 -0.908 RESID 162 (N): H 7.515 7.515 8.036 -0.521 RESID 163 (I): HA 4.525 4.525 4.417 0.108 RESID 163 (I): CA 60.702 60.702 61.230 -0.528 RESID 163 (I): CB 41.734 41.734 39.023 2.711 RESID 163 (I): H 6.222 6.222 7.240 -1.018 RESID 164 (L): HA 5.318 5.318 5.449 -0.131 RESID 164 (L): CA 52.946 52.946 53.214 -0.268 RESID 164 (L): CB 46.438 46.438 46.584 -0.145 RESID 164 (L): H 8.891 8.891 9.163 -0.272 RESID 165 (V): HA 4.307 4.307 4.618 -0.311 RESID 165 (V): CA 62.304 62.304 61.255 1.049 RESID 165 (V): CB 30.070 30.070 31.465 -1.395 RESID 165 (V): H 10.410 10.410 9.127 1.283 RESID 166 (G): CA 46.043 46.043 46.423 -0.380 RESID 166 (G): H 8.498 8.498 8.799 -0.301 RESID 167 (G): CA 45.572 45.572 44.792 0.780 RESID 167 (G): H 7.850 7.850 8.023 -0.173 RESID 168 (C): HA 4.390 4.390 4.172 0.218 RESID 168 (C): CA 62.028 62.028 61.454 0.574 RESID 168 (C): CB 27.570 27.570 25.583 1.987 RESID 168 (C): H 8.294 8.294 8.645 -0.351 RESID 169 (L): HA 3.938 3.938 4.426 -0.488 RESID 169 (L): CA 56.617 56.617 57.162 -0.545 RESID 169 (L): CB 44.233 44.233 42.927 1.306 RESID 169 (L): H 6.691 6.691 7.862 -1.171 RESID 170 (V): HA 4.458 4.458 4.399 0.059 RESID 170 (V): CA 60.979 60.979 60.958 0.021 RESID 170 (V): CB 34.100 34.100 32.155 1.945 RESID 170 (V): H 7.590 7.590 7.987 -0.397 RESID 171 (K): H 8.497 8.497 8.261 0.236 RESID 172 (S): HA 4.545 4.545 4.673 -0.128 RESID 172 (S): CA 58.000 58.000 57.487 0.513 RESID 172 (S): CB 64.511 64.511 65.672 -1.161 RESID 172 (S): H 8.291 8.291 8.449 -0.158 RESID 173 (T): HA 3.161 3.161 4.145 -0.984 RESID 173 (T): CA 65.228 65.228 64.942 0.286 RESID 173 (T): CB 68.382 68.382 68.660 -0.278 RESID 173 (T): H 8.340 8.340 8.734 -0.394 RESID 174 (S): HA 4.307 4.307 4.597 -0.290 RESID 174 (S): CA 59.126 59.126 57.778 1.348 RESID 174 (S): CB 63.675 63.675 62.934 0.741 RESID 174 (S): H 7.940 7.940 7.773 0.167 RESID 175 (A): HA 4.521 4.521 4.655 -0.134 RESID 175 (A): CA 52.975 52.975 51.261 1.714 RESID 175 (A): CB 19.955 19.955 21.505 -1.550 RESID 175 (A): H 7.733 7.733 7.648 0.085 RESID 176 (K): HA 4.581 4.581 4.395 0.186 RESID 176 (K): CA 55.233 55.233 56.112 -0.879 RESID 176 (K): CB 33.382 33.382 33.345 0.037 RESID 176 (K): H 8.903 8.903 8.650 0.253 RESID 177 (D): HA 4.684 4.684 4.646 0.038 RESID 177 (D): CB 43.202 43.202 41.604 1.598 RESID 177 (D): H 7.858 7.858 7.393 0.465 RESID 178 (L): HA 3.985 3.985 4.091 -0.106 RESID 178 (L): CA 56.328 56.328 56.175 0.153 RESID 178 (L): CB 42.563 42.563 41.990 0.573 RESID 178 (L): H 8.430 8.430 8.543 -0.113 RESID 179 (G): CA 45.711 45.711 44.412 1.299 RESID 179 (G): H 8.880 8.880 7.889 0.991 RESID 180 (N): HA 4.772 4.772 4.697 0.075 RESID 180 (N): CA 54.360 54.360 53.094 1.266 RESID 180 (N): CB 38.302 38.302 38.676 -0.374 RESID 181 (V): HA 4.706 4.706 4.407 0.299 RESID 181 (V): CB 31.764 31.764 31.123 0.641 RESID 181 (V): H 8.776 8.776 8.163 0.613 RESID 182 (A): HA 4.138 4.138 4.122 0.016 RESID 182 (A): CA 56.081 56.081 54.479 1.602 RESID 182 (A): CB 18.661 18.661 18.719 -0.058 RESID 182 (A): H 8.170 8.170 8.031 0.139 RESID 183 (D): HA 4.941 4.941 4.624 0.317 RESID 183 (D): CA 53.039 53.039 52.824 0.215 RESID 183 (D): CB 42.226 42.226 41.418 0.808 RESID 183 (D): H 7.837 7.837 8.288 -0.451 RESID 184 (A): HA 4.356 4.356 4.629 -0.273 RESID 184 (A): CA 51.689 51.689 51.107 0.582 RESID 184 (A): CB 22.565 22.565 21.852 0.713 RESID 184 (A): H 6.954 6.954 7.002 -0.048 RESID 185 (Y): HA 4.599 4.599 4.753 -0.154 RESID 185 (Y): CA 57.120 57.120 57.190 -0.070 RESID 185 (Y): CB 38.673 38.673 37.155 1.518 RESID 185 (Y): H 8.883 8.883 8.619 0.264 RESID 186 (V): HA 4.099 4.099 3.937 0.162 RESID 186 (V): CA 67.481 67.481 65.944 1.537 RESID 186 (V): CB 31.929 31.929 31.751 0.178 RESID 186 (V): H 8.659 8.659 8.266 0.393 RESID 187 (N): HA 4.780 4.780 4.587 0.193 RESID 187 (N): CA 55.924 55.924 55.637 0.287 RESID 187 (N): CB 38.271 38.271 38.526 -0.255 RESID 187 (N): H 8.861 8.861 8.578 0.283 RESID 188 (E): HA 4.504 4.504 4.611 -0.107 RESID 188 (E): CA 58.248 58.248 56.297 1.951 RESID 188 (E): CB 31.277 31.277 30.619 0.658 RESID 188 (E): H 7.894 7.894 8.208 -0.314 RESID 189 (W): HA 4.717 4.717 4.558 0.159 RESID 189 (W): CB 31.079 31.079 29.390 1.689 RESID 189 (W): H 7.922 7.922 8.648 -0.726 RESID 190 (S): HA 4.002 4.002 4.157 -0.155 RESID 190 (S): CA 62.411 62.411 61.905 0.506 RESID 190 (S): CB 62.212 62.212 62.352 -0.140 RESID 190 (S): H 8.582 8.582 8.187 0.395 RESID 191 (T): HA 4.016 4.016 4.225 -0.209 RESID 191 (T): CA 66.619 66.619 66.184 0.435 RESID 191 (T): CB 68.763 68.763 68.480 0.283 RESID 191 (T): H 7.603 7.603 8.179 -0.576 RESID 192 (S): HA 4.230 4.230 4.353 -0.123 RESID 192 (S): CA 62.522 62.522 60.843 1.679 RESID 192 (S): CB 62.300 62.300 63.142 -0.842 RESID 192 (S): H 8.461 8.461 8.082 0.379 RESID 193 (I): HA 3.731 3.731 3.872 -0.141 RESID 193 (I): CA 64.669 64.669 63.061 1.608 RESID 193 (I): CB 36.122 36.122 36.406 -0.284 RESID 193 (I): H 8.164 8.164 8.310 -0.146 RESID 194 (E): HA 4.049 4.049 4.033 0.016 RESID 194 (E): CA 60.830 60.830 59.678 1.152 RESID 194 (E): CB 29.302 29.302 28.987 0.315 RESID 194 (E): H 8.631 8.631 7.808 0.823 RESID 195 (N): HA 4.542 4.542 4.655 -0.113 RESID 195 (N): CA 55.906 55.906 55.417 0.489 RESID 195 (N): CB 37.672 37.672 38.106 -0.434 RESID 195 (N): H 8.655 8.655 7.476 1.179 RESID 196 (V): HA 3.591 3.591 4.091 -0.500 RESID 196 (V): CA 67.745 67.745 65.207 2.538 RESID 196 (V): CB 31.762 31.762 31.817 -0.055 RESID 196 (V): H 7.733 7.733 8.071 -0.338 RESID 197 (L): HA 4.000 4.000 4.725 -0.725 RESID 197 (L): CA 57.727 57.727 56.313 1.414 RESID 197 (L): CB 42.667 42.667 41.735 0.932 RESID 197 (L): H 8.166 8.166 7.206 0.960 RESID 198 (K): HA 3.946 3.946 4.350 -0.404 RESID 198 (K): CA 58.239 58.239 57.275 0.964 RESID 198 (K): CB 33.405 33.405 33.328 0.077 RESID 198 (K): H 8.015 8.015 7.667 0.348 RESID 199 (R): HA 3.613 3.613 4.375 -0.762 RESID 199 (R): CA 58.809 58.809 57.895 0.914 RESID 199 (R): CB 30.691 30.691 32.170 -1.479 RESID 199 (R): H 7.088 7.088 7.592 -0.504 RESID 200 (Y): HA 4.414 4.414 4.217 0.197 RESID 200 (Y): CA 55.158 55.158 56.180 -1.022 RESID 200 (Y): CB 36.936 36.936 37.552 -0.616 RESID 200 (Y): H 7.236 7.236 7.670 -0.434 RESID 201 (R): HA 4.256 4.256 4.023 0.233 RESID 201 (R): CA 57.356 57.356 57.814 -0.458 RESID 201 (R): CB 30.966 30.966 29.670 1.296 RESID 201 (R): H 7.847 7.847 7.980 -0.133 RESID 202 (N): HA 4.965 4.965 4.572 0.393 RESID 202 (N): CA 52.781 52.781 54.044 -1.263 RESID 202 (N): CB 38.880 38.880 37.880 1.000 RESID 202 (N): H 8.518 8.518 8.257 0.261 RESID 203 (I): HA 4.075 4.075 4.659 -0.584 RESID 203 (I): CA 63.082 63.082 60.846 2.236 RESID 203 (I): CB 41.373 41.373 40.975 0.398 RESID 203 (I): H 8.216 8.216 7.957 0.259 RESID 204 (N): HA 5.117 5.117 4.626 0.491 RESID 204 (N): CA 54.624 54.624 54.943 -0.319 RESID 204 (N): CB 40.022 40.022 40.068 -0.046 RESID 204 (N): H 9.379 9.379 9.001 0.378 RESID 205 (A): HA 4.989 4.989 4.593 0.396 RESID 205 (A): CA 51.751 51.751 51.723 0.028 RESID 205 (A): CB 22.065 22.065 21.823 0.242 RESID 205 (A): H 7.410 7.410 7.618 -0.208 RESID 206 (V): HA 5.295 5.295 4.811 0.484 RESID 206 (V): CA 60.433 60.433 61.008 -0.575 RESID 206 (V): CB 34.781 34.781 34.162 0.619 RESID 206 (V): H 8.749 8.749 8.654 0.095 RESID 207 (V): HA 4.614 4.614 4.530 0.084 RESID 207 (V): CB 34.005 34.005 33.194 0.811 RESID 207 (V): H 8.957 8.957 8.719 0.238 RESID 208 (P): HA 4.833 4.833 4.859 -0.026 RESID 208 (P): CA 62.246 62.246 62.865 -0.619 RESID 208 (P): CB 32.790 32.790 32.635 0.155 RESID 209 (G): CA 47.562 47.562 45.505 2.057 RESID 209 (G): H 7.194 7.194 8.320 -1.126 RESID 210 (H): HA 4.567 4.567 5.172 -0.605 RESID 210 (H): CA 55.305 55.305 55.263 0.042 RESID 210 (H): CB 31.061 31.061 32.960 -1.899 RESID 210 (H): H 7.725 7.725 7.393 0.332 RESID 211 (G): CA 44.100 44.100 45.200 -1.100 RESID 211 (G): H 9.240 9.240 8.291 0.949 RESID 212 (E): HA 4.255 4.255 4.608 -0.353 RESID 212 (E): CA 57.416 57.416 54.611 2.804 RESID 212 (E): CB 30.621 30.621 32.422 -1.800 RESID 212 (E): H 8.272 8.272 8.136 0.136 RESID 213 (V): HA 3.916 3.916 4.125 -0.209 RESID 213 (V): CA 64.124 64.124 61.677 2.447 RESID 213 (V): CB 32.553 32.553 31.601 0.953 RESID 213 (V): H 8.336 8.336 8.288 0.048 RESID 214 (G): CA 46.137 46.137 45.746 0.391 RESID 214 (G): H 8.127 8.127 8.917 -0.790 RESID 215 (D): HA 4.916 4.916 4.778 0.138 RESID 215 (D): CA 52.956 52.956 54.214 -1.258 RESID 215 (D): CB 41.904 41.904 43.593 -1.689 RESID 215 (D): H 8.396 8.396 7.847 0.549 RESID 216 (K): HA 3.964 3.964 4.172 -0.208 RESID 216 (K): CA 60.209 60.209 59.143 1.066 RESID 216 (K): CB 32.629 32.629 32.212 0.418 RESID 216 (K): H 8.658 8.658 8.821 -0.163 RESID 217 (G): CA 47.400 47.400 46.544 0.856 RESID 217 (G): H 9.270 9.270 8.470 0.800 RESID 218 (L): HA 4.278 4.278 4.207 0.071 RESID 218 (L): CA 59.919 59.919 57.453 2.466 RESID 218 (L): CB 41.844 41.844 41.698 0.146 RESID 218 (L): H 8.500 8.500 7.599 0.901 RESID 219 (L): HA 4.052 4.052 4.103 -0.051 RESID 219 (L): CA 60.061 60.061 58.415 1.646 RESID 219 (L): CB 40.768 40.768 41.796 -1.028 RESID 219 (L): H 8.055 8.055 7.505 0.550 RESID 220 (L): HA 4.098 4.098 4.077 0.021 RESID 220 (L): CA 58.225 58.225 57.760 0.465 RESID 220 (L): CB 40.447 40.447 40.831 -0.384 RESID 220 (L): H 6.978 6.978 7.640 -0.662 RESID 221 (H): HA 4.525 4.525 4.439 0.086 RESID 221 (H): CA 58.983 58.983 58.997 -0.014 RESID 221 (H): CB 30.038 30.038 29.482 0.556 RESID 221 (H): H 8.833 8.833 7.618 1.215 RESID 222 (T): HA 4.457 4.457 3.772 0.685 RESID 222 (T): CA 68.959 68.959 66.810 2.149 RESID 222 (T): CB 68.872 68.872 68.553 0.319 RESID 222 (T): H 7.693 7.693 7.698 -0.005 RESID 223 (L): HA 3.916 3.916 4.025 -0.109 RESID 223 (L): CA 58.587 58.587 57.706 0.881 RESID 223 (L): CB 41.673 41.673 41.481 0.192 RESID 223 (L): H 7.479 7.479 7.837 -0.358 RESID 224 (D): HA 4.359 4.359 4.609 -0.250 RESID 224 (D): CA 57.672 57.672 55.533 2.139 RESID 224 (D): CB 40.495 40.495 41.516 -1.021 RESID 224 (D): H 7.707 7.707 7.810 -0.103 RESID 225 (L): HA 3.991 3.991 4.441 -0.450 RESID 225 (L): CA 56.484 56.484 54.211 2.273 RESID 225 (L): CB 42.498 42.498 42.945 -0.447 RESID 225 (L): H 7.405 7.405 7.653 -0.248 RESID 226 (L): HA 4.055 4.055 4.522 -0.467 RESID 226 (L): CA 55.487 55.487 54.420 1.067 RESID 226 (L): CB 43.958 43.958 42.469 1.489 RESID 226 (L): H 7.078 7.078 7.566 -0.488 N HA C CA CB H RESID 4 (V): ----- -0.175 ----- 0.651 0.319 -0.246 RESID 5 (E): ----- -0.175 ----- 0.482 0.846 -0.008 RESID 6 (K): ----- -0.244 ----- 1.326 -0.414 0.590 RESID 7 (T): ----- -0.135 ----- 0.457 0.694 0.164 RESID 8 (V): ----- 0.967 ----- -2.016 2.733 0.281 RESID 9 (I): ----- 0.127 ----- -0.088 2.314 0.148 RESID 10 (K): ----- 0.361 ----- 0.097 3.280 0.091 RESID 11 (N): ----- 0.274 ----- -1.207 -0.923 0.205 RESID 12 (E): ----- 0.096 ----- 1.627 0.474 0.208 RESID 13 (T): ----- 0.217 ----- -1.329 0.481 -0.566 RESID 14 (G): ----- ----- ----- 0.922 ----- -0.504 RESID 15 (T): ----- -0.012 ----- -2.321 0.622 0.348 RESID 16 (I): ----- 0.317 ----- 0.847 2.364 -0.364 RESID 17 (S): ----- -0.039 ----- 0.066 0.994 0.578 RESID 18 (I): ----- 0.910 ----- -0.812 0.478 0.412 RESID 19 (S): ----- 0.910 ----- -0.043 1.400 1.097 RESID 20 (Q): ----- -0.175 ----- 3.057 2.146 -0.171 RESID 21 (L): ----- 0.581 ----- -0.286 0.787 0.266 RESID 22 (N): ----- -0.144 ----- -0.036 -0.061 0.890 RESID 23 (K): ----- -0.723 ----- 3.989 -1.440 ----- RESID 24 (N): ----- 0.224 ----- 1.226 -0.612 0.369 RESID 25 (V): ----- -0.384 ----- 1.654 -0.827 0.070 RESID 26 (W): ----- -0.123 ----- 0.307 -1.895 0.101 RESID 27 (V): ----- 0.230 ----- 0.225 1.706 1.333 RESID 28 (H): ----- 0.885 ----- -1.231 3.283 -0.087 RESID 29 (T): ----- 1.264 ----- 0.192 3.121 0.579 RESID 30 (E): ----- 1.312 ----- -0.673 3.510 0.691 RESID 31 (L): ----- 0.175 ----- ----- 0.589 0.808 RESID 32 (G): ----- ----- ----- -1.161 ----- -0.176 RESID 33 (S): ----- 0.457 ----- -2.247 1.643 -0.260 RESID 34 (F): ----- -0.177 ----- ----- 0.338 -0.269 RESID 35 (N): ----- 0.036 ----- -0.076 0.778 ----- RESID 36 (G): ----- ----- ----- 0.695 ----- 0.229 RESID 37 (E): ----- 0.024 ----- 0.126 -0.326 -0.115 RESID 38 (A): ----- 0.662 ----- -1.555 -0.091 -0.279 RESID 39 (V): ----- 0.376 ----- -0.447 2.683 0.312 RESID 40 (P): ----- 0.676 ----- 0.131 0.833 ----- RESID 41 (S): ----- -0.347 ----- ----- 0.646 -0.227 RESID 42 (N): ----- 1.789 ----- -1.389 3.680 0.851 RESID 43 (G): ----- ----- ----- -0.358 ----- 0.748 RESID 44 (L): ----- 0.701 ----- -2.103 3.541 1.063 RESID 45 (V): ----- -0.392 ----- 1.416 2.033 1.129 RESID 46 (L): ----- 0.423 ----- -0.642 -0.180 0.459 RESID 47 (N): ----- -0.203 ----- ----- -0.143 0.412 RESID 48 (T): ----- 0.480 ----- 0.129 0.387 -0.339 RESID 49 (S): ----- -0.292 ----- 1.398 -0.745 ----- RESID 50 (K): ----- 0.327 ----- ----- 0.390 0.403 RESID 51 (G): ----- ----- ----- 0.154 ----- -0.251 RESID 52 (L): ----- 0.743 ----- -1.218 0.750 0.942 RESID 53 (V): ----- -0.132 ----- -0.373 0.147 0.936 RESID 54 (L): ----- 0.510 ----- -0.738 -0.779 0.727 RESID 55 (V): ----- 0.545 ----- 0.090 0.022 0.581 RESID 56 (D): ----- 0.400 ----- ----- 1.749 0.685 RESID 57 (S): ----- -0.117 ----- -2.493 0.925 0.103 RESID 58 (S): ----- -0.030 ----- 1.159 -0.410 -0.535 RESID 59 (W): ----- -0.407 ----- -0.828 1.622 -1.118 RESID 60 (D): ----- -0.411 ----- -0.349 -1.634 -0.669 RESID 61 (D): ----- 0.261 ----- 1.348 1.766 -0.238 RESID 62 (K): ----- -0.042 ----- 1.295 0.116 -0.269 RESID 63 (L): ----- -0.094 ----- 0.956 1.870 1.598 RESID 64 (T): ----- 0.508 ----- 1.208 0.275 -0.727 RESID 65 (K): ----- -0.166 ----- 1.169 0.335 0.353 RESID 66 (E): ----- -0.059 ----- ----- -0.006 -0.166 RESID 67 (L): ----- -0.243 ----- 1.946 -0.978 1.155 RESID 68 (I): ----- -0.272 ----- 1.129 -0.208 0.130 RESID 69 (E): ----- -0.109 ----- 1.527 -0.157 -0.231 RESID 70 (M): ----- -0.726 ----- 3.197 -0.837 0.819 RESID 71 (V): ----- -0.146 ----- -0.618 -0.246 0.754 RESID 72 (E): ----- 0.230 ----- 0.669 -0.380 1.097 RESID 74 (K): ----- -0.170 ----- 0.170 -0.783 -0.190 RESID 75 (F): ----- 0.080 ----- -0.338 -0.139 0.043 RESID 76 (Q): ----- 0.006 ----- -0.401 -0.280 -0.393 RESID 77 (K): ----- -0.041 ----- 0.404 3.075 -0.048 RESID 78 (R): ----- 0.063 ----- -0.943 1.086 -0.513 RESID 79 (V): ----- 0.596 ----- -0.298 0.743 1.564 RESID 80 (T): ----- 0.105 ----- 1.720 -0.405 0.791 RESID 81 (D): ----- 0.361 ----- -0.935 2.660 -0.328 RESID 82 (V): ----- 0.891 ----- -0.485 1.034 0.432 RESID 83 (I): ----- -0.364 ----- 0.945 0.617 1.004 RESID 84 (I): ----- 0.524 ----- -0.063 -0.555 0.166 RESID 85 (T): ----- 0.065 ----- 2.426 -0.411 2.573 RESID 86 (H): ----- -0.115 ----- ----- -3.143 ----- RESID 87 (A): ----- -0.108 ----- 0.637 -0.253 0.325 RESID 88 (H): ----- 0.625 ----- -1.412 2.915 -1.614 RESID 89 (A): ----- -0.215 ----- 1.473 1.137 ----- RESID 90 (D): ----- -1.089 ----- 1.958 -5.153 0.231 RESID 91 (R): ----- -0.455 ----- -1.378 0.880 -1.202 RESID 92 (I): ----- -0.429 ----- 0.228 6.311 -0.251 RESID 93 (G): ----- ----- ----- 0.186 ----- 0.561 RESID 94 (G): ----- ----- ----- 0.736 ----- -0.515 RESID 95 (I): ----- 0.235 ----- 0.259 0.195 0.221 RESID 96 (K): ----- -0.171 ----- 3.227 0.434 0.607 RESID 97 (T): ----- -0.565 ----- 3.883 -0.892 -0.232 RESID 98 (L): ----- -0.486 ----- 0.754 -1.800 -0.114 RESID 99 (K): ----- -0.141 ----- ----- ----- -0.066 RESID 100 (E): ----- -0.184 ----- 1.899 -0.006 0.381 RESID 101 (R): ----- 0.218 ----- -1.681 0.694 -0.163 RESID 102 (G): ----- ----- ----- 1.875 ----- 0.188 RESID 103 (I): ----- -0.622 ----- 1.633 -0.494 -0.377 RESID 104 (K): ----- -0.357 ----- 2.271 0.081 -0.614 RESID 105 (A): ----- 0.041 ----- -0.811 -0.978 -0.266 RESID 106 (H): ----- 0.536 ----- -0.795 0.474 0.250 RESID 107 (S): ----- 0.175 ----- 2.429 1.821 0.516 RESID 108 (T): ----- 0.210 ----- 1.065 0.939 1.883 RESID 109 (A): ----- -0.016 ----- 1.259 -0.402 0.552 RESID 110 (L): ----- 0.009 ----- 1.046 -0.637 0.191 RESID 111 (T): ----- 0.097 ----- 0.122 -0.811 0.264 RESID 112 (A): ----- -0.593 ----- 3.524 -1.408 0.032 RESID 113 (E): ----- -0.351 ----- 0.941 -1.175 -0.089 RESID 114 (L): ----- -0.090 ----- 1.479 1.285 0.546 RESID 115 (A): ----- -0.105 ----- 1.238 0.548 0.640 RESID 116 (K): ----- 0.001 ----- 0.921 0.420 -0.092 RESID 117 (K): ----- -0.010 ----- 1.016 0.634 0.508 RESID 118 (N): ----- 0.191 ----- 0.086 -0.048 0.213 RESID 119 (G): ----- ----- ----- 1.487 ----- 0.249 RESID 120 (Y): ----- 0.050 ----- 0.655 1.188 0.350 RESID 121 (E): ----- -0.077 ----- 0.727 0.006 -0.908 RESID 122 (E): ----- -0.295 ----- 1.795 2.118 -0.345 RESID 123 (P): ----- 0.371 ----- ----- -1.648 ----- RESID 124 (L): ----- -0.005 ----- 2.034 2.049 0.407 RESID 125 (G): ----- ----- ----- 1.311 ----- -0.356 RESID 126 (D): ----- -0.343 ----- 1.278 -0.276 1.848 RESID 127 (L): ----- -0.336 ----- 1.790 -3.753 0.974 RESID 128 (Q): ----- -0.018 ----- -0.789 0.036 -0.579 RESID 129 (T): ----- 0.345 ----- 2.479 -0.964 0.246 RESID 130 (V): ----- 0.709 ----- 0.265 2.020 -0.361 RESID 131 (T): ----- 0.040 ----- ----- 1.233 0.430 RESID 132 (N): ----- 0.392 ----- 1.251 0.194 0.492 RESID 133 (L): ----- -0.045 ----- 1.053 1.675 0.733 RESID 134 (K): ----- 0.440 ----- 0.022 0.747 0.327 RESID 135 (F): ----- 0.039 ----- -0.697 0.944 0.242 RESID 136 (G): ----- ----- ----- 2.523 ----- 0.471 RESID 137 (N): ----- 0.344 ----- ----- 0.379 ----- RESID 138 (M): ----- 0.440 ----- 1.539 0.666 0.508 RESID 139 (K): ----- 0.348 ----- ----- 1.960 -0.619 RESID 140 (V): ----- 0.358 ----- ----- 2.301 1.097 RESID 141 (E): ----- 0.594 ----- 0.041 0.997 0.588 RESID 142 (T): ----- 0.653 ----- -0.517 -1.271 1.410 RESID 143 (F): ----- 1.196 ----- -3.225 0.760 0.917 RESID 144 (Y): ----- 0.526 ----- 0.250 -0.157 0.715 RESID 145 (P): ----- -0.092 ----- 0.012 0.671 ----- RESID 146 (G): ----- ----- ----- -0.136 ----- ----- RESID 147 (K): ----- -0.312 ----- 0.283 1.224 -0.080 RESID 148 (G): ----- ----- ----- 1.305 ----- -0.148 RESID 149 (H): ----- -0.338 ----- 1.794 -2.781 -0.825 RESID 150 (T): ----- -0.021 ----- ----- 1.736 0.289 RESID 151 (E): ----- -0.711 ----- 0.559 1.066 0.778 RESID 152 (D): ----- -0.441 ----- 0.129 0.372 1.945 RESID 153 (N): ----- -0.234 ----- ----- 0.537 -1.063 RESID 154 (I): ----- 0.504 ----- 0.891 -0.298 0.028 RESID 155 (V): ----- 0.487 ----- -0.780 -0.608 0.753 RESID 156 (V): ----- 0.895 ----- -1.193 2.052 -0.057 RESID 157 (W): ----- 0.200 ----- -0.780 0.856 0.911 RESID 158 (L): ----- 0.499 ----- -0.578 -1.950 -0.346 RESID 159 (P): ----- -0.466 ----- 0.621 1.044 ----- RESID 160 (Q): ----- 0.048 ----- 0.383 -0.127 0.640 RESID 161 (Y): ----- 0.141 ----- ----- 3.523 -0.478 RESID 162 (N): ----- -0.268 ----- 0.696 -0.908 -0.521 RESID 163 (I): ----- 0.108 ----- -0.528 2.711 -1.018 RESID 164 (L): ----- -0.131 ----- -0.268 -0.145 -0.272 RESID 165 (V): ----- -0.311 ----- 1.049 -1.395 1.283 RESID 166 (G): ----- ----- ----- -0.380 ----- -0.301 RESID 167 (G): ----- ----- ----- 0.780 ----- -0.173 RESID 168 (C): ----- 0.218 ----- 0.574 1.987 -0.351 RESID 169 (L): ----- -0.488 ----- -0.545 1.306 -1.171 RESID 170 (V): ----- 0.059 ----- 0.021 1.945 -0.397 RESID 171 (K): ----- ----- ----- ----- ----- 0.236 RESID 172 (S): ----- -0.128 ----- 0.513 -1.161 -0.158 RESID 173 (T): ----- -0.984 ----- 0.286 -0.278 -0.394 RESID 174 (S): ----- -0.290 ----- 1.348 0.741 0.167 RESID 175 (A): ----- -0.134 ----- 1.714 -1.550 0.085 RESID 176 (K): ----- 0.186 ----- -0.879 0.037 0.253 RESID 177 (D): ----- 0.038 ----- ----- 1.598 0.465 RESID 178 (L): ----- -0.106 ----- 0.153 0.573 -0.113 RESID 179 (G): ----- ----- ----- 1.299 ----- 0.991 RESID 180 (N): ----- 0.075 ----- 1.266 -0.374 ----- RESID 181 (V): ----- 0.299 ----- ----- 0.641 0.613 RESID 182 (A): ----- 0.016 ----- 1.602 -0.058 0.139 RESID 183 (D): ----- 0.317 ----- 0.215 0.808 -0.451 RESID 184 (A): ----- -0.273 ----- 0.582 0.713 -0.048 RESID 185 (Y): ----- -0.154 ----- -0.070 1.518 0.264 RESID 186 (V): ----- 0.162 ----- 1.537 0.178 0.393 RESID 187 (N): ----- 0.193 ----- 0.287 -0.255 0.283 RESID 188 (E): ----- -0.107 ----- 1.951 0.658 -0.314 RESID 189 (W): ----- 0.159 ----- ----- 1.689 -0.726 RESID 190 (S): ----- -0.155 ----- 0.506 -0.140 0.395 RESID 191 (T): ----- -0.209 ----- 0.435 0.283 -0.576 RESID 192 (S): ----- -0.123 ----- 1.679 -0.842 0.379 RESID 193 (I): ----- -0.141 ----- 1.608 -0.284 -0.146 RESID 194 (E): ----- 0.016 ----- 1.152 0.315 0.823 RESID 195 (N): ----- -0.113 ----- 0.489 -0.434 1.179 RESID 196 (V): ----- -0.500 ----- 2.538 -0.055 -0.338 RESID 197 (L): ----- -0.725 ----- 1.414 0.932 0.960 RESID 198 (K): ----- -0.404 ----- 0.964 0.077 0.348 RESID 199 (R): ----- -0.762 ----- 0.914 -1.479 -0.504 RESID 200 (Y): ----- 0.197 ----- -1.022 -0.616 -0.434 RESID 201 (R): ----- 0.233 ----- -0.458 1.296 -0.133 RESID 202 (N): ----- 0.393 ----- -1.263 1.000 0.261 RESID 203 (I): ----- -0.584 ----- 2.236 0.398 0.259 RESID 204 (N): ----- 0.491 ----- -0.319 -0.046 0.378 RESID 205 (A): ----- 0.396 ----- 0.028 0.242 -0.208 RESID 206 (V): ----- 0.484 ----- -0.575 0.619 0.095 RESID 207 (V): ----- 0.084 ----- ----- 0.811 0.238 RESID 208 (P): ----- -0.026 ----- -0.619 0.155 ----- RESID 209 (G): ----- ----- ----- 2.057 ----- -1.126 RESID 210 (H): ----- -0.605 ----- 0.042 -1.899 0.332 RESID 211 (G): ----- ----- ----- -1.100 ----- 0.949 RESID 212 (E): ----- -0.353 ----- 2.804 -1.800 0.136 RESID 213 (V): ----- -0.209 ----- 2.447 0.953 0.048 RESID 214 (G): ----- ----- ----- 0.391 ----- -0.790 RESID 215 (D): ----- 0.138 ----- -1.258 -1.689 0.549 RESID 216 (K): ----- -0.208 ----- 1.066 0.418 -0.163 RESID 217 (G): ----- ----- ----- 0.856 ----- 0.800 RESID 218 (L): ----- 0.071 ----- 2.466 0.146 0.901 RESID 219 (L): ----- -0.051 ----- 1.646 -1.028 0.550 RESID 220 (L): ----- 0.021 ----- 0.465 -0.384 -0.662 RESID 221 (H): ----- 0.086 ----- -0.014 0.556 1.215 RESID 222 (T): ----- 0.685 ----- 2.149 0.319 -0.005 RESID 223 (L): ----- -0.109 ----- 0.881 0.192 -0.358 RESID 224 (D): ----- -0.250 ----- 2.139 -1.021 -0.103 RESID 225 (L): ----- -0.450 ----- 2.273 -0.447 -0.248 RESID 226 (L): ----- -0.467 ----- 1.067 1.489 -0.488 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 242 Average Difference: -0.063 +/- 0.452 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: 1.335 ppm Count: 201 Average Difference: -0.518 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 201 Average Difference: -0.402 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 209 Average Difference: -0.186 +/- 0.628 ppm